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 1c8n_1_A DATA FIRST_RESID 87 DATA SEQUENCE NSTVVSNSEL ILNLTPIALA YTVQSLPLIA TQPAWLGTIA DNYSKWRWVS DATA SEQUENCE LRIIYSPKCP TTTSGTVAMC LSYDRNDVAP GSRVQLSQTY KAINFPPYAG DATA SEQUENCE YDGAAILNTD VTPTSAIYVD VDVTRFDKAW YSTIGTAAFA ALTAFDQNQF DATA SEQUENCE CPCTVHIGSD GGPAVAVPPG DIFFKYVIEL IEPINPTMN 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 87 N HA 0.000 nan 4.740 nan 0.000 0.220 87 N C 0.000 175.540 175.510 0.050 0.000 1.280 87 N CA 0.000 53.076 53.050 0.043 0.000 0.885 87 N CB 0.000 38.513 38.487 0.043 0.000 1.341 88 S N -0.797 114.942 115.700 0.065 0.000 2.596 88 S HA 0.863 5.333 4.470 0.000 0.000 0.270 88 S C -0.820 173.806 174.600 0.044 0.000 1.155 88 S CA -0.593 57.643 58.200 0.059 0.000 0.827 88 S CB 1.717 64.978 63.200 0.100 0.000 1.130 88 S HN 0.982 nan 8.310 nan 0.000 0.467 89 T N 0.938 115.474 114.554 -0.030 0.000 2.797 89 T HA 0.760 5.110 4.350 0.000 0.000 0.279 89 T C -0.271 174.415 174.700 -0.023 0.000 0.991 89 T CA -0.352 61.726 62.100 -0.037 0.000 0.979 89 T CB 1.197 69.994 68.868 -0.119 0.000 0.943 89 T HN 1.254 nan 8.240 nan 0.000 0.444 90 V N 3.333 123.274 119.914 0.045 0.000 2.417 90 V HA 0.814 4.935 4.120 0.000 0.000 0.291 90 V C -0.201 175.966 176.094 0.121 0.000 1.024 90 V CA -0.713 61.641 62.300 0.090 0.000 0.861 90 V CB 1.393 33.278 31.823 0.104 0.000 0.985 90 V HN 0.720 nan 8.190 nan 0.000 0.436 91 V N 3.843 123.861 119.914 0.173 0.000 2.513 91 V HA 0.783 4.903 4.120 0.000 0.000 0.299 91 V C 0.245 176.550 176.094 0.352 0.000 1.035 91 V CA -0.521 61.941 62.300 0.269 0.000 0.889 91 V CB 1.667 33.670 31.823 0.300 0.000 0.988 91 V HN 0.932 nan 8.190 nan 0.000 0.440 92 S N 2.980 118.848 115.700 0.279 0.000 2.557 92 S HA 0.745 5.215 4.470 0.000 0.000 0.291 92 S C -0.445 174.112 174.600 -0.072 0.000 1.116 92 S CA -0.687 57.580 58.200 0.111 0.000 0.992 92 S CB 1.876 65.104 63.200 0.046 0.000 1.028 92 S HN 0.769 nan 8.310 nan 0.000 0.484 93 N N 0.493 118.910 118.700 -0.470 0.000 3.501 93 N HA 0.644 5.384 4.740 0.000 0.000 0.235 93 N C -1.933 173.068 175.510 -0.848 0.000 1.442 93 N CA -0.210 52.494 53.050 -0.576 0.000 0.872 93 N CB 1.517 39.631 38.487 -0.623 0.000 1.414 93 N HN 0.893 nan 8.380 nan 0.000 0.485 94 S N -0.396 115.018 115.700 -0.477 0.000 2.548 94 S HA 0.820 5.290 4.470 0.000 0.000 0.286 94 S C -1.142 173.427 174.600 -0.051 0.000 1.098 94 S CA -0.644 57.410 58.200 -0.244 0.000 0.930 94 S CB 2.155 65.263 63.200 -0.154 0.000 1.070 94 S HN 0.765 nan 8.310 nan 0.000 0.480 95 E N 0.692 120.991 120.200 0.164 0.000 2.413 95 E HA 0.354 4.704 4.350 0.000 0.000 0.277 95 E C -1.514 175.132 176.600 0.076 0.000 0.958 95 E CA -0.851 55.631 56.400 0.137 0.000 0.779 95 E CB 2.290 32.068 29.700 0.130 0.000 1.278 95 E HN 0.628 nan 8.360 nan 0.000 0.456 96 L N 3.559 124.673 121.223 -0.181 0.000 2.313 96 L HA 0.166 4.506 4.340 0.000 0.000 0.282 96 L C 0.163 176.725 176.870 -0.513 0.000 1.092 96 L CA -0.150 54.197 54.840 -0.823 0.000 0.831 96 L CB 0.262 41.946 42.059 -0.625 0.000 1.159 96 L HN 0.648 nan 8.230 nan 0.000 0.442 97 I N 5.187 125.402 120.570 -0.592 0.000 3.445 97 I HA 0.172 4.342 4.170 0.000 0.000 0.288 97 I C 0.073 175.966 176.117 -0.374 0.000 1.198 97 I CA 0.514 61.497 61.300 -0.528 0.000 1.417 97 I CB 0.178 37.609 38.000 -0.947 0.000 1.205 97 I HN 0.436 nan 8.210 nan 0.000 0.448 98 L N 0.685 121.707 121.223 -0.335 0.000 2.526 98 L HA 0.406 4.746 4.340 0.000 0.000 0.263 98 L C -1.085 175.685 176.870 -0.167 0.000 0.943 98 L CA -0.229 54.489 54.840 -0.203 0.000 0.859 98 L CB 1.879 43.859 42.059 -0.132 0.000 1.313 98 L HN 0.036 nan 8.230 nan 0.000 0.406 99 N N 5.067 123.693 118.700 -0.124 0.000 2.422 99 N HA 0.495 5.236 4.740 0.000 0.000 0.264 99 N C -0.876 174.612 175.510 -0.037 0.000 1.063 99 N CA -0.571 52.428 53.050 -0.085 0.000 0.959 99 N CB 0.899 39.344 38.487 -0.071 0.000 1.087 99 N HN 0.485 nan 8.380 nan 0.000 0.483 100 L N 1.738 122.963 121.223 0.003 0.000 2.439 100 L HA 0.152 4.493 4.340 0.000 0.000 0.269 100 L C 1.186 178.066 176.870 0.015 0.000 1.179 100 L CA -0.534 54.325 54.840 0.032 0.000 0.828 100 L CB 0.192 42.312 42.059 0.103 0.000 1.106 100 L HN 0.566 nan 8.230 nan 0.000 0.467 101 T N 0.289 114.843 114.554 -0.000 0.000 2.930 101 T HA 0.215 4.565 4.350 0.000 0.000 0.306 101 T C -2.356 172.344 174.700 -0.000 0.000 1.045 101 T CA -1.505 60.589 62.100 -0.009 0.000 1.134 101 T CB 0.452 69.304 68.868 -0.026 0.000 0.961 101 T HN 0.303 nan 8.240 nan 0.000 0.545 102 P HA 0.062 nan 4.420 nan 0.000 0.261 102 P C 0.058 177.361 177.300 0.005 0.000 1.173 102 P CA -0.106 63.001 63.100 0.013 0.000 0.760 102 P CB 0.214 31.919 31.700 0.009 0.000 0.783 103 I N 2.449 123.030 120.570 0.017 0.000 2.471 103 I HA 0.365 4.535 4.170 0.000 0.000 0.286 103 I C 0.136 176.258 176.117 0.008 0.000 1.079 103 I CA 0.216 61.519 61.300 0.005 0.000 1.398 103 I CB 0.346 38.354 38.000 0.014 0.000 1.403 103 I HN 0.379 nan 8.210 nan 0.000 0.530 104 A N 5.913 128.732 122.820 -0.001 0.000 2.504 104 A HA 0.416 4.736 4.320 0.000 0.000 0.285 104 A C 0.081 177.671 177.584 0.010 0.000 1.261 104 A CA -0.729 51.312 52.037 0.006 0.000 0.741 104 A CB 0.801 19.803 19.000 0.003 0.000 1.327 104 A HN 0.725 nan 8.150 nan 0.000 0.441 105 L N 0.378 121.610 121.223 0.015 0.000 2.012 105 L HA 0.140 4.480 4.340 0.000 0.000 0.210 105 L C 1.500 178.389 176.870 0.031 0.000 1.073 105 L CA 2.614 57.466 54.840 0.020 0.000 0.748 105 L CB -0.894 41.176 42.059 0.018 0.000 0.891 105 L HN 0.857 nan 8.230 nan 0.000 0.431 106 A N -1.858 120.982 122.820 0.033 0.000 2.366 106 A HA 0.171 4.491 4.320 0.000 0.000 0.249 106 A C -0.693 176.939 177.584 0.081 0.000 1.084 106 A CA -0.260 51.812 52.037 0.058 0.000 0.794 106 A CB -0.387 18.640 19.000 0.046 0.000 1.034 106 A HN 0.345 nan 8.150 nan 0.000 0.491 107 Y N 1.115 121.404 120.300 -0.019 0.000 2.309 107 Y HA 0.469 5.019 4.550 0.000 0.000 0.327 107 Y C 0.551 176.441 175.900 -0.017 0.000 1.172 107 Y CA 0.850 58.935 58.100 -0.025 0.000 1.280 107 Y CB 0.886 39.329 38.460 -0.029 0.000 1.234 107 Y HN 0.816 nan 8.280 nan 0.000 0.512 108 T N 3.231 117.324 114.554 -0.768 0.000 2.883 108 T HA 0.738 5.089 4.350 0.000 0.000 0.301 108 T C -1.344 172.860 174.700 -0.828 0.000 1.158 108 T CA -0.904 60.850 62.100 -0.577 0.000 1.007 108 T CB 1.205 69.917 68.868 -0.260 0.000 1.186 108 T HN 0.571 nan 8.240 nan 0.000 0.499 109 V N -0.161 119.498 119.914 -0.426 0.000 2.925 109 V HA 0.730 4.850 4.120 0.000 0.000 0.311 109 V C -1.041 175.011 176.094 -0.070 0.000 1.104 109 V CA -1.081 61.080 62.300 -0.232 0.000 0.954 109 V CB 1.767 33.555 31.823 -0.057 0.000 1.022 109 V HN 1.030 nan 8.190 nan 0.000 0.427 110 Q N 0.760 120.558 119.800 -0.004 0.000 2.397 110 Q HA 0.807 5.147 4.340 0.000 0.000 0.275 110 Q C -1.228 174.819 176.000 0.078 0.000 1.090 110 Q CA -0.616 55.203 55.803 0.027 0.000 0.809 110 Q CB 2.707 31.449 28.738 0.006 0.000 1.362 110 Q HN 0.876 nan 8.270 nan 0.000 0.431 111 S N 1.128 116.868 115.700 0.068 0.000 2.570 111 S HA 0.721 5.191 4.470 0.000 0.000 0.286 111 S C -1.243 173.357 174.600 -0.001 0.000 1.099 111 S CA -0.675 57.536 58.200 0.018 0.000 0.913 111 S CB 1.153 64.400 63.200 0.077 0.000 1.085 111 S HN 0.407 nan 8.310 nan 0.000 0.480 112 L N 2.843 124.046 121.223 -0.033 0.000 2.436 112 L HA 0.516 4.856 4.340 0.000 0.000 0.268 112 L C -2.619 174.263 176.870 0.020 0.000 0.974 112 L CA -2.083 52.776 54.840 0.032 0.000 0.826 112 L CB 2.782 44.909 42.059 0.113 0.000 1.291 112 L HN 0.384 nan 8.230 nan 0.000 0.406 113 P HA 0.164 nan 4.420 nan 0.000 0.280 113 P C -0.676 176.626 177.300 0.004 0.000 1.244 113 P CA -0.263 62.827 63.100 -0.017 0.000 0.784 113 P CB 1.061 32.695 31.700 -0.110 0.000 0.913 114 L N 5.331 126.548 121.223 -0.010 0.000 2.399 114 L HA 0.315 4.655 4.340 0.000 0.000 0.257 114 L C 0.791 177.831 176.870 0.283 0.000 1.236 114 L CA -0.287 54.592 54.840 0.065 0.000 1.144 114 L CB -0.950 41.030 42.059 -0.131 0.000 1.379 114 L HN 0.311 nan 8.230 nan 0.000 0.414 115 I N -2.322 118.324 120.570 0.126 0.000 2.740 115 I HA 0.599 4.769 4.170 0.000 0.000 0.303 115 I C 1.145 176.992 176.117 -0.450 0.000 1.044 115 I CA -0.868 60.347 61.300 -0.141 0.000 1.064 115 I CB 2.009 39.878 38.000 -0.218 0.000 1.249 115 I HN 0.185 nan 8.210 nan 0.000 0.433 116 A N 2.895 124.882 122.820 -1.389 0.000 2.076 116 A HA -0.095 4.225 4.320 0.000 0.000 0.220 116 A C 1.903 179.134 177.584 -0.588 0.000 1.160 116 A CA 2.300 53.541 52.037 -1.326 0.000 0.653 116 A CB -0.946 16.849 19.000 -2.009 0.000 0.801 116 A HN 0.906 nan 8.150 nan 0.000 0.455 117 T N -1.383 112.918 114.554 -0.422 0.000 3.065 117 T HA 0.019 4.369 4.350 0.000 0.000 0.252 117 T C 1.918 176.523 174.700 -0.157 0.000 1.099 117 T CA 1.045 63.001 62.100 -0.239 0.000 1.063 117 T CB 0.016 68.769 68.868 -0.192 0.000 0.948 117 T HN 0.555 nan 8.240 nan 0.000 0.506 118 Q N 1.860 121.578 119.800 -0.137 0.000 2.050 118 Q HA 0.005 4.345 4.340 0.000 0.000 0.202 118 Q C -1.731 174.224 176.000 -0.074 0.000 0.980 118 Q CA 1.235 56.992 55.803 -0.076 0.000 0.840 118 Q CB -1.128 27.621 28.738 0.018 0.000 0.898 118 Q HN 0.314 nan 8.270 nan 0.000 0.424 119 P HA 0.141 nan 4.420 nan 0.000 0.276 119 P C -0.638 176.678 177.300 0.027 0.000 1.253 119 P CA 0.436 63.529 63.100 -0.012 0.000 0.766 119 P CB 1.249 33.003 31.700 0.090 0.000 0.845 120 A N 3.333 126.171 122.820 0.030 0.000 1.892 120 A HA -0.218 4.102 4.320 0.000 0.000 0.218 120 A C 1.951 179.607 177.584 0.120 0.000 1.188 120 A CA 1.594 53.661 52.037 0.051 0.000 0.631 120 A CB -1.802 17.222 19.000 0.041 0.000 0.822 120 A HN 0.692 nan 8.150 nan 0.000 0.447 121 W N 0.144 121.449 121.300 0.007 0.000 2.379 121 W HA -0.108 4.553 4.660 0.000 0.000 0.307 121 W C 1.951 178.491 176.519 0.036 0.000 1.200 121 W CA 1.729 59.096 57.345 0.037 0.000 1.297 121 W CB -0.304 29.203 29.460 0.078 0.000 1.140 121 W HN 0.269 nan 8.180 nan 0.000 0.507 122 L N 0.610 122.035 121.223 0.337 0.000 2.046 122 L HA -0.115 4.225 4.340 0.000 0.000 0.208 122 L C 2.470 179.265 176.870 -0.125 0.000 1.077 122 L CA 1.990 56.876 54.840 0.076 0.000 0.747 122 L CB -1.437 40.623 42.059 0.002 0.000 0.896 122 L HN 0.263 nan 8.230 nan 0.000 0.432 123 G N -0.947 107.796 108.800 -0.094 0.000 2.505 123 G HA2 -0.349 3.611 3.960 0.000 0.000 0.220 123 G HA3 -0.349 3.611 3.960 0.000 0.000 0.220 123 G C 1.426 176.251 174.900 -0.125 0.000 1.145 123 G CA 1.502 46.529 45.100 -0.122 0.000 0.761 123 G HN 0.375 nan 8.290 nan 0.000 0.571 124 T N 1.142 115.606 114.554 -0.150 0.000 2.720 124 T HA -0.061 4.289 4.350 0.000 0.000 0.268 124 T C 2.389 176.995 174.700 -0.156 0.000 1.037 124 T CA 1.178 63.182 62.100 -0.160 0.000 1.144 124 T CB -0.145 68.596 68.868 -0.212 0.000 0.864 124 T HN 0.302 nan 8.240 nan 0.000 0.444 125 I N 1.206 121.651 120.570 -0.209 0.000 2.286 125 I HA -0.107 4.063 4.170 0.000 0.000 0.245 125 I C 2.933 179.081 176.117 0.051 0.000 1.104 125 I CA 0.953 62.190 61.300 -0.104 0.000 1.397 125 I CB -0.481 37.410 38.000 -0.182 0.000 1.072 125 I HN 0.176 nan 8.210 nan 0.000 0.417 126 A N 0.519 123.321 122.820 -0.029 0.000 1.940 126 A HA -0.243 4.077 4.320 0.000 0.000 0.219 126 A C 1.863 179.487 177.584 0.068 0.000 1.176 126 A CA 1.930 53.975 52.037 0.013 0.000 0.631 126 A CB -0.604 18.296 19.000 -0.167 0.000 0.814 126 A HN 0.359 nan 8.150 nan 0.000 0.446 127 D N 0.071 120.469 120.400 -0.003 0.000 2.311 127 D HA -0.115 4.525 4.640 0.000 0.000 0.212 127 D C 0.853 177.142 176.300 -0.017 0.000 0.972 127 D CA 1.009 55.003 54.000 -0.011 0.000 0.887 127 D CB -0.302 40.473 40.800 -0.041 0.000 0.915 127 D HN 0.389 nan 8.370 nan 0.000 0.497 128 N N -0.861 117.824 118.700 -0.026 0.000 2.336 128 N HA 0.011 4.751 4.740 0.000 0.000 0.189 128 N C -0.729 174.530 175.510 -0.418 0.000 1.113 128 N CA 0.160 53.091 53.050 -0.198 0.000 0.858 128 N CB 0.292 38.626 38.487 -0.255 0.000 0.970 128 N HN 0.209 nan 8.380 nan 0.000 0.471 129 Y N -1.200 119.104 120.300 0.008 0.000 2.477 129 Y HA 0.315 4.865 4.550 0.000 0.000 0.347 129 Y C 1.264 177.202 175.900 0.064 0.000 0.981 129 Y CA -0.785 57.334 58.100 0.032 0.000 1.033 129 Y CB 1.866 40.358 38.460 0.053 0.000 1.245 129 Y HN -0.217 nan 8.280 nan 0.000 0.455 130 S N 1.248 117.056 115.700 0.179 0.000 2.368 130 S HA 0.021 4.491 4.470 0.000 0.000 0.224 130 S C 0.203 174.914 174.600 0.185 0.000 1.029 130 S CA 1.081 59.363 58.200 0.136 0.000 0.988 130 S CB -0.002 63.231 63.200 0.055 0.000 0.838 130 S HN 0.454 nan 8.310 nan 0.000 0.462 131 K N -0.023 120.486 120.400 0.180 0.000 2.444 131 K HA 0.447 4.767 4.320 0.000 0.000 0.252 131 K C -1.193 175.611 176.600 0.341 0.000 0.993 131 K CA -0.802 55.588 56.287 0.172 0.000 0.847 131 K CB 2.350 34.843 32.500 -0.013 0.000 1.340 131 K HN 0.365 nan 8.250 nan 0.000 0.446 132 W N 0.072 121.565 121.300 0.320 0.000 2.959 132 W HA 0.570 5.230 4.660 0.000 0.000 0.358 132 W C -1.595 175.080 176.519 0.260 0.000 1.228 132 W CA -0.952 56.551 57.345 0.264 0.000 1.183 132 W CB 1.103 30.539 29.460 -0.039 0.000 1.467 132 W HN 0.696 nan 8.180 nan 0.000 0.578 133 R N 0.263 120.972 120.500 0.348 0.000 2.536 133 R HA 0.371 4.711 4.340 0.000 0.000 0.269 133 R C -1.913 174.576 176.300 0.314 0.000 1.113 133 R CA -0.666 55.485 56.100 0.084 0.000 0.948 133 R CB 0.747 30.826 30.300 -0.368 0.000 1.237 133 R HN 0.503 nan 8.270 nan 0.000 0.441 134 W N 2.902 124.515 121.300 0.522 0.000 2.308 134 W HA 0.169 4.829 4.660 0.000 0.000 0.324 134 W C 1.031 177.676 176.519 0.210 0.000 1.387 134 W CA -0.620 56.952 57.345 0.377 0.000 1.250 134 W CB 1.151 30.865 29.460 0.424 0.000 1.257 134 W HN 0.371 nan 8.180 nan 0.000 0.554 135 V N 2.513 122.690 119.914 0.437 0.000 2.825 135 V HA -0.009 4.111 4.120 0.000 0.000 0.246 135 V C 0.560 176.773 176.094 0.199 0.000 1.068 135 V CA 1.030 63.473 62.300 0.238 0.000 1.088 135 V CB 0.393 32.333 31.823 0.195 0.000 0.733 135 V HN 0.509 nan 8.190 nan 0.000 0.468 136 S N -0.410 115.441 115.700 0.252 0.000 2.543 136 S HA 0.623 5.093 4.470 0.000 0.000 0.273 136 S C -1.716 172.940 174.600 0.093 0.000 1.152 136 S CA -0.456 57.824 58.200 0.134 0.000 0.910 136 S CB 1.561 64.817 63.200 0.093 0.000 1.105 136 S HN 0.145 nan 8.310 nan 0.000 0.465 137 L N 4.558 125.753 121.223 -0.047 0.000 2.528 137 L HA 0.598 4.938 4.340 0.000 0.000 0.267 137 L C -0.919 175.843 176.870 -0.180 0.000 0.961 137 L CA -0.415 54.278 54.840 -0.244 0.000 0.866 137 L CB 1.683 43.376 42.059 -0.610 0.000 1.248 137 L HN 0.845 nan 8.230 nan 0.000 0.404 138 R N 5.478 125.896 120.500 -0.136 0.000 2.439 138 R HA 0.615 4.955 4.340 0.000 0.000 0.310 138 R C -1.448 174.835 176.300 -0.028 0.000 0.955 138 R CA -0.551 55.516 56.100 -0.054 0.000 0.853 138 R CB 1.512 31.789 30.300 -0.039 0.000 1.171 138 R HN 0.590 nan 8.270 nan 0.000 0.449 139 I N 6.245 126.813 120.570 -0.002 0.000 2.331 139 I HA 0.303 4.473 4.170 0.000 0.000 0.292 139 I C -0.104 176.130 176.117 0.194 0.000 0.998 139 I CA -0.495 60.864 61.300 0.098 0.000 1.267 139 I CB 1.382 39.392 38.000 0.017 0.000 1.386 139 I HN 0.496 nan 8.210 nan 0.000 0.476 140 I N 6.383 127.109 120.570 0.260 0.000 2.474 140 I HA 0.279 4.449 4.170 0.000 0.000 0.294 140 I C -0.900 175.399 176.117 0.304 0.000 1.005 140 I CA -0.869 60.572 61.300 0.235 0.000 1.113 140 I CB 1.871 39.946 38.000 0.125 0.000 1.289 140 I HN 0.433 nan 8.210 nan 0.000 0.436 141 Y N 5.220 125.575 120.300 0.092 0.000 2.342 141 Y HA 0.522 5.072 4.550 0.000 0.000 0.334 141 Y C -0.179 175.776 175.900 0.092 0.000 1.067 141 Y CA -0.212 57.949 58.100 0.102 0.000 1.128 141 Y CB 1.625 40.061 38.460 -0.040 0.000 1.200 141 Y HN 0.485 nan 8.280 nan 0.000 0.464 142 S N 8.631 124.028 115.700 -0.505 0.000 2.605 142 S HA 0.524 4.994 4.470 0.000 0.000 0.308 142 S C -2.962 171.293 174.600 -0.575 0.000 1.113 142 S CA -1.811 56.184 58.200 -0.342 0.000 1.049 142 S CB 0.987 64.159 63.200 -0.046 0.000 1.001 142 S HN 0.565 nan 8.310 nan 0.000 0.480 143 P HA 0.322 nan 4.420 nan 0.000 0.277 143 P C -0.711 176.596 177.300 0.012 0.000 1.240 143 P CA -0.332 62.737 63.100 -0.052 0.000 0.798 143 P CB 0.718 32.581 31.700 0.272 0.000 0.979 144 K N 0.126 120.557 120.400 0.052 0.000 2.562 144 K HA 0.259 4.579 4.320 0.000 0.000 0.201 144 K C 0.055 176.693 176.600 0.063 0.000 1.131 144 K CA -0.398 55.915 56.287 0.043 0.000 1.059 144 K CB -0.658 31.854 32.500 0.020 0.000 0.913 144 K HN 0.507 nan 8.250 nan 0.000 0.563 145 C N -0.182 119.185 119.300 0.111 0.000 2.595 145 C HA 0.732 5.192 4.460 0.000 0.000 0.338 145 C C -2.582 172.464 174.990 0.094 0.000 1.219 145 C CA -2.105 56.977 59.018 0.107 0.000 1.811 145 C CB 1.352 29.182 27.740 0.150 0.000 2.313 145 C HN 0.104 nan 8.230 nan 0.000 0.499 146 P HA 0.220 nan 4.420 nan 0.000 0.272 146 P C 1.005 178.249 177.300 -0.093 0.000 1.240 146 P CA 0.105 63.181 63.100 -0.039 0.000 0.791 146 P CB 0.475 32.150 31.700 -0.041 0.000 0.978 147 T N -4.434 109.949 114.554 -0.286 0.000 3.160 147 T HA -0.070 4.280 4.350 0.000 0.000 0.257 147 T C 1.124 175.503 174.700 -0.536 0.000 1.147 147 T CA 1.088 62.749 62.100 -0.732 0.000 1.064 147 T CB -1.282 67.191 68.868 -0.657 0.000 0.949 147 T HN 0.488 nan 8.240 nan 0.000 0.526 148 T N -0.872 113.557 114.554 -0.209 0.000 3.100 148 T HA 0.099 4.449 4.350 0.000 0.000 0.253 148 T C 0.711 175.417 174.700 0.011 0.000 1.118 148 T CA -0.184 61.864 62.100 -0.087 0.000 1.058 148 T CB -0.553 68.283 68.868 -0.053 0.000 0.953 148 T HN 0.339 nan 8.240 nan 0.000 0.515 149 T N 3.752 118.354 114.554 0.081 0.000 2.794 149 T HA 0.464 4.814 4.350 0.000 0.000 0.296 149 T C 0.541 175.390 174.700 0.248 0.000 0.949 149 T CA -0.601 61.600 62.100 0.168 0.000 1.101 149 T CB 1.090 70.085 68.868 0.211 0.000 0.905 149 T HN 0.552 nan 8.240 nan 0.000 0.516 150 S N 2.271 118.062 115.700 0.151 0.000 2.693 150 S HA 0.913 5.383 4.470 0.000 0.000 0.276 150 S C 0.483 175.129 174.600 0.077 0.000 1.192 150 S CA -0.085 58.192 58.200 0.128 0.000 0.994 150 S CB 1.234 64.482 63.200 0.080 0.000 1.012 150 S HN 1.474 nan 8.310 nan 0.000 0.550 151 G N -0.310 108.509 108.800 0.032 0.000 2.408 151 G HA2 0.296 4.256 3.960 0.000 0.000 0.682 151 G HA3 0.296 4.256 3.960 0.000 0.000 0.682 151 G C -0.915 173.931 174.900 -0.090 0.000 1.303 151 G CA -0.464 44.625 45.100 -0.019 0.000 0.966 151 G HN 1.188 nan 8.290 nan 0.000 0.560 152 T N -0.288 114.185 114.554 -0.134 0.000 2.921 152 T HA 0.630 4.980 4.350 0.000 0.000 0.297 152 T C -0.374 174.115 174.700 -0.353 0.000 1.013 152 T CA -0.428 61.519 62.100 -0.254 0.000 0.990 152 T CB 2.012 70.764 68.868 -0.192 0.000 1.023 152 T HN 1.089 nan 8.240 nan 0.000 0.447 153 V N 2.087 121.585 119.914 -0.694 0.000 2.581 153 V HA 0.937 5.057 4.120 0.000 0.000 0.303 153 V C -0.107 175.332 176.094 -1.091 0.000 1.041 153 V CA -0.688 61.140 62.300 -0.788 0.000 0.907 153 V CB 1.551 32.844 31.823 -0.884 0.000 0.994 153 V HN 1.144 nan 8.190 nan 0.000 0.442 154 A N 5.585 128.094 122.820 -0.518 0.000 2.515 154 A HA 0.965 5.285 4.320 0.000 0.000 0.298 154 A C -0.970 176.587 177.584 -0.046 0.000 1.059 154 A CA -0.688 51.179 52.037 -0.284 0.000 0.698 154 A CB 1.883 20.793 19.000 -0.150 0.000 1.289 154 A HN 0.753 nan 8.150 nan 0.000 0.404 155 M N 1.018 120.659 119.600 0.069 0.000 2.530 155 M HA 0.639 5.119 4.480 0.000 0.000 0.307 155 M C -0.490 175.855 176.300 0.075 0.000 1.161 155 M CA -0.570 54.791 55.300 0.101 0.000 0.903 155 M CB 2.102 34.783 32.600 0.136 0.000 1.711 155 M HN 1.119 nan 8.290 nan 0.000 0.451 156 C N 0.620 119.977 119.300 0.096 0.000 3.318 156 C HA 0.848 5.308 4.460 0.000 0.000 0.322 156 C C -1.669 173.384 174.990 0.106 0.000 1.398 156 C CA -1.044 58.029 59.018 0.092 0.000 1.339 156 C CB 1.117 28.926 27.740 0.116 0.000 1.668 156 C HN 0.973 nan 8.230 nan 0.000 0.462 157 L N 2.628 123.920 121.223 0.115 0.000 2.346 157 L HA 0.818 5.158 4.340 0.000 0.000 0.274 157 L C 0.332 177.234 176.870 0.055 0.000 1.007 157 L CA -0.068 54.788 54.840 0.027 0.000 0.818 157 L CB 2.115 44.199 42.059 0.041 0.000 1.284 157 L HN 1.063 nan 8.230 nan 0.000 0.424 158 S N -0.013 115.588 115.700 -0.166 0.000 2.667 158 S HA 0.638 5.108 4.470 0.000 0.000 0.292 158 S C -0.766 173.556 174.600 -0.463 0.000 1.126 158 S CA -0.581 57.595 58.200 -0.039 0.000 0.881 158 S CB 1.610 64.953 63.200 0.237 0.000 1.132 158 S HN 0.495 nan 8.310 nan 0.000 0.492 159 Y N -0.582 119.797 120.300 0.132 0.000 2.738 159 Y HA 0.482 5.032 4.550 0.000 0.000 0.249 159 Y C -0.226 175.730 175.900 0.093 0.000 1.153 159 Y CA -0.624 57.537 58.100 0.102 0.000 1.165 159 Y CB 0.851 39.379 38.460 0.112 0.000 1.235 159 Y HN 0.738 nan 8.280 nan 0.000 0.559 160 D N -0.130 120.375 120.400 0.175 0.000 2.763 160 D HA 0.259 4.899 4.640 0.000 0.000 0.235 160 D C 0.698 177.047 176.300 0.082 0.000 1.334 160 D CA -0.382 53.699 54.000 0.135 0.000 0.950 160 D CB 1.333 42.218 40.800 0.141 0.000 1.433 160 D HN -0.134 nan 8.370 nan 0.000 0.580 161 R N 2.285 122.816 120.500 0.053 0.000 2.293 161 R HA -0.053 4.287 4.340 0.000 0.000 0.219 161 R C 1.262 177.516 176.300 -0.078 0.000 1.091 161 R CA 0.348 56.456 56.100 0.012 0.000 1.004 161 R CB -0.440 29.867 30.300 0.010 0.000 0.865 161 R HN 0.558 nan 8.270 nan 0.000 0.469 162 N N 0.967 119.596 118.700 -0.119 0.000 2.412 162 N HA -0.063 4.677 4.740 0.000 0.000 0.184 162 N C -0.553 174.929 175.510 -0.047 0.000 1.101 162 N CA -0.105 52.830 53.050 -0.192 0.000 0.881 162 N CB 0.382 38.690 38.487 -0.298 0.000 0.969 162 N HN 0.046 nan 8.380 nan 0.000 0.459 163 D N 0.578 120.988 120.400 0.016 0.000 2.361 163 D HA 0.127 4.767 4.640 0.000 0.000 0.239 163 D C 0.338 176.653 176.300 0.024 0.000 1.200 163 D CA 0.117 54.142 54.000 0.041 0.000 0.915 163 D CB 1.243 42.090 40.800 0.078 0.000 1.170 163 D HN 0.058 nan 8.370 nan 0.000 0.444 164 V N -0.102 119.817 119.914 0.009 0.000 2.539 164 V HA 0.591 4.711 4.120 0.000 0.000 0.292 164 V C 0.641 176.705 176.094 -0.050 0.000 1.045 164 V CA -0.860 61.437 62.300 -0.005 0.000 0.945 164 V CB 1.114 32.934 31.823 -0.004 0.000 0.993 164 V HN 0.632 nan 8.190 nan 0.000 0.464 165 A N 5.914 128.699 122.820 -0.058 0.000 2.406 165 A HA 0.629 4.950 4.320 0.000 0.000 0.243 165 A C -1.793 175.695 177.584 -0.159 0.000 1.082 165 A CA -0.934 50.981 52.037 -0.205 0.000 0.786 165 A CB -0.459 18.512 19.000 -0.049 0.000 1.029 165 A HN 0.817 nan 8.150 nan 0.000 0.495 166 P HA 0.098 nan 4.420 nan 0.000 0.267 166 P C 0.606 177.928 177.300 0.036 0.000 1.205 166 P CA 0.497 63.548 63.100 -0.080 0.000 0.765 166 P CB 0.728 32.395 31.700 -0.055 0.000 0.828 167 G N 1.626 110.389 108.800 -0.063 0.000 3.042 167 G HA2 0.186 4.146 3.960 0.000 0.000 0.212 167 G HA3 0.186 4.146 3.960 0.000 0.000 0.212 167 G C 0.205 174.815 174.900 -0.483 0.000 1.166 167 G CA 0.184 45.231 45.100 -0.087 0.000 0.767 167 G HN 0.741 nan 8.290 nan 0.000 0.546 168 S N -2.273 113.008 115.700 -0.699 0.000 2.587 168 S HA 0.414 4.885 4.470 0.000 0.000 0.269 168 S C 0.449 174.670 174.600 -0.632 0.000 1.154 168 S CA -0.813 56.798 58.200 -0.982 0.000 0.824 168 S CB 1.469 64.391 63.200 -0.463 0.000 1.118 168 S HN -0.024 nan 8.310 nan 0.000 0.462 169 R N 0.118 120.340 120.500 -0.464 0.000 2.152 169 R HA -0.009 4.331 4.340 0.000 0.000 0.232 169 R C 1.771 178.002 176.300 -0.116 0.000 1.117 169 R CA 1.431 57.446 56.100 -0.143 0.000 0.981 169 R CB -0.662 29.601 30.300 -0.062 0.000 0.870 169 R HN 0.581 nan 8.270 nan 0.000 0.451 170 V N 0.996 120.823 119.914 -0.144 0.000 2.307 170 V HA -0.263 3.857 4.120 0.000 0.000 0.245 170 V C 2.287 178.334 176.094 -0.078 0.000 1.045 170 V CA 1.710 63.953 62.300 -0.095 0.000 1.024 170 V CB -0.430 31.337 31.823 -0.093 0.000 0.651 170 V HN 0.368 nan 8.190 nan 0.000 0.449 171 Q N -0.591 119.146 119.800 -0.104 0.000 2.084 171 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 171 Q C 2.333 178.307 176.000 -0.044 0.000 0.978 171 Q CA 1.764 57.523 55.803 -0.073 0.000 0.844 171 Q CB -0.236 28.445 28.738 -0.096 0.000 0.898 171 Q HN 0.608 nan 8.270 nan 0.000 0.426 172 L N 0.261 121.456 121.223 -0.047 0.000 2.017 172 L HA -0.174 4.166 4.340 0.000 0.000 0.208 172 L C 2.169 179.046 176.870 0.012 0.000 1.073 172 L CA 1.218 56.059 54.840 0.002 0.000 0.745 172 L CB -0.154 41.931 42.059 0.043 0.000 0.894 172 L HN 0.086 nan 8.230 nan 0.000 0.432 173 S N -0.482 115.213 115.700 -0.008 0.000 2.442 173 S HA -0.210 4.260 4.470 0.000 0.000 0.236 173 S C 1.724 176.329 174.600 0.009 0.000 1.007 173 S CA 1.225 59.422 58.200 -0.005 0.000 0.965 173 S CB -0.191 62.995 63.200 -0.022 0.000 0.773 173 S HN 0.564 nan 8.310 nan 0.000 0.504 174 Q N 0.392 120.199 119.800 0.013 0.000 2.389 174 Q HA 0.073 4.413 4.340 0.000 0.000 0.204 174 Q C 0.262 176.301 176.000 0.064 0.000 0.944 174 Q CA 0.501 56.322 55.803 0.029 0.000 0.908 174 Q CB 0.029 28.777 28.738 0.018 0.000 1.002 174 Q HN 0.336 nan 8.270 nan 0.000 0.493 175 T N 0.607 115.207 114.554 0.076 0.000 2.913 175 T HA 0.023 4.373 4.350 0.000 0.000 0.297 175 T C -0.423 174.385 174.700 0.180 0.000 1.029 175 T CA -0.472 61.709 62.100 0.135 0.000 1.104 175 T CB 0.348 69.292 68.868 0.126 0.000 0.964 175 T HN 0.074 nan 8.240 nan 0.000 0.532 176 Y N 3.198 123.565 120.300 0.112 0.000 2.895 176 Y HA -0.079 4.471 4.550 0.000 0.000 0.334 176 Y C 1.224 177.186 175.900 0.104 0.000 1.261 176 Y CA 0.407 58.579 58.100 0.120 0.000 1.560 176 Y CB 0.072 38.650 38.460 0.196 0.000 1.253 176 Y HN 0.628 nan 8.280 nan 0.000 0.582 177 K N 1.527 121.642 120.400 -0.475 0.000 3.341 177 K HA -0.208 4.112 4.320 0.000 0.000 0.305 177 K C -0.163 176.333 176.600 -0.174 0.000 1.270 177 K CA 0.897 56.921 56.287 -0.438 0.000 0.897 177 K CB -1.936 30.233 32.500 -0.551 0.000 1.264 177 K HN 0.781 nan 8.250 nan 0.000 0.468 178 A N 1.142 123.917 122.820 -0.076 0.000 2.524 178 A HA 0.438 4.758 4.320 0.000 0.000 0.250 178 A C 0.340 177.906 177.584 -0.031 0.000 1.078 178 A CA 0.131 52.155 52.037 -0.022 0.000 0.761 178 A CB 0.171 19.174 19.000 0.005 0.000 1.012 178 A HN 0.380 nan 8.150 nan 0.000 0.500 179 I N 3.060 123.634 120.570 0.006 0.000 2.569 179 I HA 0.332 4.502 4.170 0.000 0.000 0.290 179 I C -1.061 175.133 176.117 0.127 0.000 1.088 179 I CA -0.597 60.728 61.300 0.042 0.000 1.047 179 I CB 1.514 39.512 38.000 -0.003 0.000 1.237 179 I HN 0.722 nan 8.210 nan 0.000 0.421 180 N N 7.571 126.317 118.700 0.077 0.000 2.370 180 N HA 0.705 5.445 4.740 0.000 0.000 0.303 180 N C -1.603 173.936 175.510 0.048 0.000 1.103 180 N CA -0.230 52.774 53.050 -0.077 0.000 0.848 180 N CB 2.243 40.672 38.487 -0.098 0.000 1.235 180 N HN 0.451 nan 8.380 nan 0.000 0.496 181 F N -1.297 118.549 119.950 -0.174 0.000 2.744 181 F HA 0.522 5.049 4.527 0.000 0.000 0.311 181 F C -3.042 172.607 175.800 -0.251 0.000 1.144 181 F CA -2.048 55.829 58.000 -0.205 0.000 0.938 181 F CB 0.538 39.401 39.000 -0.229 0.000 1.292 181 F HN 0.214 nan 8.300 nan 0.000 0.444 182 P HA 0.196 nan 4.420 nan 0.000 0.274 182 P C -2.217 174.935 177.300 -0.247 0.000 1.231 182 P CA -1.329 61.566 63.100 -0.342 0.000 0.790 182 P CB 0.880 32.177 31.700 -0.671 0.000 0.951 183 P HA -0.153 nan 4.420 nan 0.000 0.223 183 P C 0.887 178.391 177.300 0.339 0.000 1.144 183 P CA 1.692 64.872 63.100 0.134 0.000 0.783 183 P CB -0.457 31.332 31.700 0.148 0.000 0.771 184 Y N -2.100 118.383 120.300 0.305 0.000 2.457 184 Y HA 0.658 5.208 4.550 0.000 0.000 0.263 184 Y C 1.000 177.148 175.900 0.413 0.000 1.164 184 Y CA -1.391 56.898 58.100 0.316 0.000 1.274 184 Y CB -1.049 37.537 38.460 0.209 0.000 1.097 184 Y HN -0.143 nan 8.280 nan 0.000 0.523 185 A N 1.040 123.976 122.820 0.193 0.000 2.386 185 A HA 0.532 4.852 4.320 0.000 0.000 0.248 185 A C 1.570 179.277 177.584 0.206 0.000 1.082 185 A CA 0.484 52.617 52.037 0.159 0.000 0.789 185 A CB -0.620 18.394 19.000 0.023 0.000 1.025 185 A HN 1.212 nan 8.150 nan 0.000 0.490 186 G N -0.628 108.183 108.800 0.019 0.000 2.176 186 G HA2 -0.300 3.660 3.960 0.000 0.000 0.232 186 G HA3 -0.300 3.660 3.960 0.000 0.000 0.232 186 G C 0.622 175.521 174.900 -0.001 0.000 0.986 186 G CA 1.138 46.236 45.100 -0.003 0.000 0.643 186 G HN 1.825 nan 8.290 nan 0.000 0.522 187 Y N -0.276 120.066 120.300 0.070 0.000 2.439 187 Y HA 0.324 4.875 4.550 0.000 0.000 0.292 187 Y C 1.641 177.551 175.900 0.015 0.000 1.130 187 Y CA 0.946 59.069 58.100 0.038 0.000 1.254 187 Y CB -0.036 38.461 38.460 0.062 0.000 1.000 187 Y HN 0.142 nan 8.280 nan 0.000 0.554 188 D N 0.511 120.673 120.400 -0.396 0.000 2.340 188 D HA 0.125 4.765 4.640 0.000 0.000 0.220 188 D C 1.501 177.729 176.300 -0.121 0.000 1.039 188 D CA 0.908 54.775 54.000 -0.222 0.000 0.866 188 D CB 0.330 40.942 40.800 -0.314 0.000 0.913 188 D HN 0.582 nan 8.370 nan 0.000 0.523 189 G N -0.391 108.347 108.800 -0.104 0.000 3.839 189 G HA2 0.283 4.243 3.960 0.000 0.000 0.286 189 G HA3 0.283 4.243 3.960 0.000 0.000 0.286 189 G C 1.330 176.180 174.900 -0.084 0.000 1.005 189 G CA 0.354 45.405 45.100 -0.081 0.000 0.824 189 G HN 0.153 nan 8.290 nan 0.000 0.489 190 A N 0.830 123.605 122.820 -0.074 0.000 2.076 190 A HA 0.201 4.521 4.320 0.000 0.000 0.220 190 A C 2.613 180.117 177.584 -0.133 0.000 1.160 190 A CA 2.027 54.000 52.037 -0.107 0.000 0.653 190 A CB -0.279 18.671 19.000 -0.083 0.000 0.801 190 A HN 0.831 nan 8.150 nan 0.000 0.455 191 A N -0.122 122.633 122.820 -0.109 0.000 2.019 191 A HA -0.111 4.209 4.320 0.000 0.000 0.219 191 A C 2.018 179.518 177.584 -0.140 0.000 1.164 191 A CA 1.290 53.259 52.037 -0.113 0.000 0.644 191 A CB -0.585 18.361 19.000 -0.089 0.000 0.805 191 A HN 0.646 nan 8.150 nan 0.000 0.449 192 I N -0.628 119.847 120.570 -0.157 0.000 2.423 192 I HA -0.256 3.914 4.170 0.000 0.000 0.254 192 I C 2.018 178.016 176.117 -0.200 0.000 1.151 192 I CA 1.110 62.295 61.300 -0.193 0.000 1.421 192 I CB -0.027 37.836 38.000 -0.228 0.000 1.079 192 I HN 0.368 nan 8.210 nan 0.000 0.431 193 L N 1.164 122.258 121.223 -0.215 0.000 2.093 193 L HA -0.164 4.176 4.340 0.000 0.000 0.208 193 L C 1.462 178.205 176.870 -0.212 0.000 1.085 193 L CA 1.423 56.111 54.840 -0.254 0.000 0.755 193 L CB -0.452 41.387 42.059 -0.367 0.000 0.904 193 L HN 0.496 nan 8.230 nan 0.000 0.435 194 N N -1.634 116.959 118.700 -0.178 0.000 2.241 194 N HA 0.034 4.774 4.740 0.000 0.000 0.238 194 N C 0.004 175.440 175.510 -0.122 0.000 1.244 194 N CA 0.180 53.140 53.050 -0.150 0.000 0.880 194 N CB 0.120 38.524 38.487 -0.139 0.000 1.179 194 N HN 0.180 nan 8.380 nan 0.000 0.513 195 T N -3.967 110.513 114.554 -0.123 0.000 2.838 195 T HA 0.383 4.733 4.350 0.000 0.000 0.292 195 T C -0.606 174.029 174.700 -0.108 0.000 1.113 195 T CA -0.601 61.437 62.100 -0.102 0.000 1.008 195 T CB 1.627 70.440 68.868 -0.092 0.000 1.259 195 T HN -0.192 nan 8.240 nan 0.000 0.520 196 D N 0.564 120.910 120.400 -0.091 0.000 2.336 196 D HA 0.251 4.891 4.640 0.000 0.000 0.228 196 D C 0.341 176.581 176.300 -0.100 0.000 1.120 196 D CA 0.120 54.065 54.000 -0.091 0.000 0.839 196 D CB 0.227 40.986 40.800 -0.068 0.000 0.932 196 D HN 0.316 nan 8.370 nan 0.000 0.509 197 V N 0.685 120.534 119.914 -0.107 0.000 2.686 197 V HA 0.217 4.337 4.120 0.000 0.000 0.295 197 V C 0.746 176.749 176.094 -0.153 0.000 1.057 197 V CA -0.068 62.168 62.300 -0.108 0.000 1.012 197 V CB 1.827 33.596 31.823 -0.091 0.000 1.006 197 V HN -0.041 nan 8.190 nan 0.000 0.477 198 T N 5.000 119.463 114.554 -0.152 0.000 3.155 198 T HA 0.362 4.712 4.350 0.000 0.000 0.384 198 T C -2.461 172.162 174.700 -0.128 0.000 1.351 198 T CA -0.869 61.100 62.100 -0.219 0.000 1.198 198 T CB 0.768 69.485 68.868 -0.252 0.000 1.106 198 T HN 0.492 nan 8.240 nan 0.000 0.564 199 P HA 0.136 nan 4.420 nan 0.000 0.268 199 P C 1.265 178.565 177.300 -0.001 0.000 1.205 199 P CA -0.277 62.790 63.100 -0.055 0.000 0.771 199 P CB 0.542 32.203 31.700 -0.065 0.000 0.858 200 T N -2.510 112.046 114.554 0.003 0.000 3.072 200 T HA -0.085 4.265 4.350 0.000 0.000 0.266 200 T C 1.113 175.818 174.700 0.009 0.000 1.127 200 T CA 1.048 63.163 62.100 0.026 0.000 1.107 200 T CB -0.653 68.218 68.868 0.005 0.000 0.910 200 T HN 0.397 nan 8.240 nan 0.000 0.513 201 S N 0.306 115.994 115.700 -0.019 0.000 2.540 201 S HA 0.653 5.123 4.470 0.000 0.000 0.218 201 S C 0.884 175.452 174.600 -0.052 0.000 0.977 201 S CA -0.404 57.761 58.200 -0.058 0.000 0.918 201 S CB -0.043 63.095 63.200 -0.104 0.000 0.806 201 S HN 0.735 nan 8.310 nan 0.000 0.496 202 A N 2.112 124.945 122.820 0.021 0.000 2.322 202 A HA 0.644 4.964 4.320 0.000 0.000 0.269 202 A C 0.014 177.660 177.584 0.104 0.000 1.094 202 A CA -0.453 51.622 52.037 0.064 0.000 0.807 202 A CB 0.127 19.168 19.000 0.068 0.000 1.047 202 A HN 0.402 nan 8.150 nan 0.000 0.487 203 I N 2.559 123.145 120.570 0.027 0.000 2.359 203 I HA 0.420 4.590 4.170 0.000 0.000 0.284 203 I C -0.790 175.322 176.117 -0.008 0.000 1.018 203 I CA 0.056 61.236 61.300 -0.200 0.000 1.173 203 I CB -0.132 37.524 38.000 -0.574 0.000 1.326 203 I HN 0.745 nan 8.210 nan 0.000 0.462 204 Y N 4.402 124.617 120.300 -0.142 0.000 2.670 204 Y HA 0.808 5.358 4.550 0.000 0.000 0.334 204 Y C -1.449 174.410 175.900 -0.068 0.000 1.185 204 Y CA -1.440 56.616 58.100 -0.075 0.000 1.053 204 Y CB 1.256 39.677 38.460 -0.065 0.000 1.298 204 Y HN 0.019 nan 8.280 nan 0.000 0.459 205 V N 2.027 121.961 119.914 0.033 0.000 2.577 205 V HA 0.339 4.459 4.120 0.000 0.000 0.303 205 V C -1.349 174.773 176.094 0.048 0.000 1.042 205 V CA -0.751 61.519 62.300 -0.051 0.000 0.872 205 V CB 1.687 33.475 31.823 -0.057 0.000 0.998 205 V HN 0.781 nan 8.190 nan 0.000 0.423 206 D N 3.296 123.722 120.400 0.043 0.000 2.280 206 D HA 0.404 5.044 4.640 0.000 0.000 0.236 206 D C -0.227 176.082 176.300 0.015 0.000 1.082 206 D CA -0.052 53.981 54.000 0.054 0.000 0.834 206 D CB 2.306 43.165 40.800 0.097 0.000 1.100 206 D HN 0.249 nan 8.370 nan 0.000 0.486 207 V N 2.914 122.831 119.914 0.006 0.000 2.583 207 V HA 0.010 4.130 4.120 0.000 0.000 0.287 207 V C 0.650 176.799 176.094 0.092 0.000 1.051 207 V CA -0.684 61.666 62.300 0.083 0.000 1.010 207 V CB 1.103 32.956 31.823 0.050 0.000 0.988 207 V HN 0.467 nan 8.190 nan 0.000 0.478 208 D N 4.323 124.833 120.400 0.182 0.000 2.600 208 D HA 0.005 4.645 4.640 0.000 0.000 0.226 208 D C 1.052 177.158 176.300 -0.324 0.000 1.119 208 D CA -0.219 53.798 54.000 0.028 0.000 1.051 208 D CB 0.766 41.637 40.800 0.119 0.000 1.106 208 D HN 0.193 nan 8.370 nan 0.000 0.491 209 V N 1.889 121.581 119.914 -0.370 0.000 2.660 209 V HA -0.267 3.853 4.120 0.000 0.000 0.257 209 V C 2.405 178.062 176.094 -0.728 0.000 1.088 209 V CA 2.420 64.314 62.300 -0.676 0.000 1.106 209 V CB -0.721 31.032 31.823 -0.116 0.000 0.686 209 V HN 0.695 nan 8.190 nan 0.000 0.481 210 T N -2.809 111.497 114.554 -0.413 0.000 3.107 210 T HA 0.085 4.435 4.350 0.000 0.000 0.249 210 T C 1.149 175.698 174.700 -0.252 0.000 1.096 210 T CA 0.038 61.976 62.100 -0.271 0.000 1.012 210 T CB -0.146 68.632 68.868 -0.150 0.000 0.977 210 T HN 0.492 nan 8.240 nan 0.000 0.527 211 R N 0.381 120.670 120.500 -0.351 0.000 2.700 211 R HA 0.351 4.691 4.340 0.000 0.000 0.399 211 R C -0.954 175.332 176.300 -0.024 0.000 1.115 211 R CA -0.517 55.472 56.100 -0.184 0.000 1.058 211 R CB 0.159 30.346 30.300 -0.187 0.000 1.389 211 R HN 0.254 nan 8.270 nan 0.000 0.582 212 F N 1.799 121.783 119.950 0.056 0.000 2.380 212 F HA 0.022 4.549 4.527 0.000 0.000 0.325 212 F C 2.023 177.882 175.800 0.098 0.000 1.136 212 F CA -1.531 56.550 58.000 0.135 0.000 1.171 212 F CB 0.504 39.646 39.000 0.237 0.000 1.230 212 F HN 0.094 nan 8.300 nan 0.000 0.554 213 D N 0.285 120.894 120.400 0.348 0.000 2.178 213 D HA -0.145 4.495 4.640 0.000 0.000 0.201 213 D C 0.051 176.407 176.300 0.093 0.000 0.980 213 D CA 1.154 55.260 54.000 0.178 0.000 0.842 213 D CB 0.021 40.915 40.800 0.157 0.000 0.948 213 D HN 0.671 nan 8.370 nan 0.000 0.472 214 K N -2.058 118.387 120.400 0.075 0.000 2.480 214 K HA 0.692 5.012 4.320 0.000 0.000 0.258 214 K C 0.454 176.946 176.600 -0.180 0.000 0.990 214 K CA -0.543 55.671 56.287 -0.121 0.000 0.857 214 K CB 1.781 34.118 32.500 -0.272 0.000 1.384 214 K HN -0.199 nan 8.250 nan 0.000 0.446 215 A N 0.528 123.220 122.820 -0.213 0.000 1.898 215 A HA 0.023 4.343 4.320 0.000 0.000 0.216 215 A C -0.368 176.818 177.584 -0.663 0.000 1.181 215 A CA 0.772 52.600 52.037 -0.348 0.000 0.620 215 A CB -0.610 18.263 19.000 -0.211 0.000 0.819 215 A HN 0.625 nan 8.150 nan 0.000 0.442 216 W N -3.479 117.606 121.300 -0.359 0.000 2.962 216 W HA 0.649 5.309 4.660 0.000 0.000 0.341 216 W C -1.251 174.794 176.519 -0.789 0.000 1.155 216 W CA -0.578 56.520 57.345 -0.410 0.000 1.165 216 W CB 0.927 30.235 29.460 -0.253 0.000 1.435 216 W HN 0.061 nan 8.180 nan 0.000 0.546 217 Y N 0.682 120.744 120.300 -0.396 0.000 2.462 217 Y HA 0.479 5.030 4.550 0.000 0.000 0.346 217 Y C 0.401 176.076 175.900 -0.375 0.000 0.976 217 Y CA -1.038 56.751 58.100 -0.519 0.000 1.044 217 Y CB 2.291 40.170 38.460 -0.968 0.000 1.230 217 Y HN 0.205 nan 8.280 nan 0.000 0.455 218 S N 1.025 116.780 115.700 0.092 0.000 2.565 218 S HA 0.290 4.761 4.470 0.000 0.000 0.274 218 S C -0.164 174.746 174.600 0.516 0.000 1.309 218 S CA -0.461 57.902 58.200 0.272 0.000 1.043 218 S CB 0.313 63.702 63.200 0.316 0.000 0.939 218 S HN 0.651 nan 8.310 nan 0.000 0.504 219 T N 4.622 119.453 114.554 0.461 0.000 2.919 219 T HA 0.438 4.788 4.350 0.000 0.000 0.302 219 T C -0.125 174.707 174.700 0.221 0.000 1.031 219 T CA 0.029 62.383 62.100 0.425 0.000 1.127 219 T CB 0.111 69.154 68.868 0.291 0.000 0.952 219 T HN 0.590 nan 8.240 nan 0.000 0.540 220 I N 1.078 121.701 120.570 0.088 0.000 2.752 220 I HA 0.583 4.753 4.170 0.000 0.000 0.295 220 I C 0.292 176.362 176.117 -0.078 0.000 1.219 220 I CA -0.805 60.433 61.300 -0.103 0.000 1.030 220 I CB 1.626 39.341 38.000 -0.475 0.000 1.259 220 I HN 0.746 nan 8.210 nan 0.000 0.423 221 G N 2.803 111.564 108.800 -0.065 0.000 2.527 221 G HA2 0.266 4.226 3.960 0.000 0.000 0.248 221 G HA3 0.266 4.226 3.960 0.000 0.000 0.248 221 G C 1.027 175.920 174.900 -0.012 0.000 1.231 221 G CA 0.370 45.443 45.100 -0.044 0.000 0.838 221 G HN 0.809 nan 8.290 nan 0.000 0.570 222 T N -0.527 114.017 114.554 -0.017 0.000 2.788 222 T HA -0.113 4.237 4.350 0.000 0.000 0.268 222 T C 2.546 177.305 174.700 0.099 0.000 1.044 222 T CA 1.752 63.871 62.100 0.033 0.000 1.139 222 T CB -0.311 68.552 68.868 -0.008 0.000 0.867 222 T HN 0.685 nan 8.240 nan 0.000 0.454 223 A N 2.064 124.910 122.820 0.044 0.000 1.877 223 A HA 0.316 4.636 4.320 0.000 0.000 0.216 223 A C 2.850 180.456 177.584 0.037 0.000 1.186 223 A CA 1.974 54.033 52.037 0.036 0.000 0.620 223 A CB -1.438 17.569 19.000 0.011 0.000 0.822 223 A HN 0.751 nan 8.150 nan 0.000 0.443 224 A N -1.285 121.550 122.820 0.024 0.000 1.898 224 A HA -0.020 4.300 4.320 0.000 0.000 0.216 224 A C 2.053 179.642 177.584 0.009 0.000 1.181 224 A CA 1.555 53.591 52.037 -0.002 0.000 0.620 224 A CB -0.744 18.235 19.000 -0.036 0.000 0.819 224 A HN 0.677 nan 8.150 nan 0.000 0.442 225 F N 1.208 121.090 119.950 -0.113 0.000 2.095 225 F HA -0.157 4.370 4.527 0.000 0.000 0.298 225 F C 2.471 178.253 175.800 -0.031 0.000 1.104 225 F CA 1.458 59.401 58.000 -0.096 0.000 1.232 225 F CB -0.422 38.532 39.000 -0.076 0.000 0.987 225 F HN 0.237 nan 8.300 nan 0.000 0.475 226 A N 0.099 122.956 122.820 0.062 0.000 2.019 226 A HA 0.012 4.332 4.320 0.000 0.000 0.219 226 A C 2.202 179.730 177.584 -0.093 0.000 1.164 226 A CA 1.381 53.399 52.037 -0.031 0.000 0.644 226 A CB -1.421 17.615 19.000 0.059 0.000 0.805 226 A HN 0.496 nan 8.150 nan 0.000 0.449 227 A N -0.900 121.878 122.820 -0.070 0.000 2.235 227 A HA 0.429 4.749 4.320 0.000 0.000 0.208 227 A C 0.887 178.427 177.584 -0.073 0.000 1.172 227 A CA -0.041 51.963 52.037 -0.055 0.000 0.786 227 A CB -0.326 18.658 19.000 -0.027 0.000 0.804 227 A HN 0.443 nan 8.150 nan 0.000 0.479 228 L N 0.376 121.515 121.223 -0.140 0.000 2.439 228 L HA 0.295 4.635 4.340 0.000 0.000 0.259 228 L C 1.145 177.942 176.870 -0.122 0.000 1.129 228 L CA -0.574 54.196 54.840 -0.117 0.000 0.803 228 L CB 1.076 43.044 42.059 -0.153 0.000 1.161 228 L HN 0.343 nan 8.230 nan 0.000 0.462 229 T N -1.908 112.616 114.554 -0.048 0.000 2.828 229 T HA 0.282 4.633 4.350 0.000 0.000 0.290 229 T C 1.111 175.729 174.700 -0.138 0.000 1.019 229 T CA -0.146 61.926 62.100 -0.046 0.000 1.031 229 T CB 1.341 70.258 68.868 0.082 0.000 1.001 229 T HN 0.650 nan 8.240 nan 0.000 0.531 230 A N 0.585 123.239 122.820 -0.276 0.000 1.940 230 A HA 0.046 4.366 4.320 0.000 0.000 0.219 230 A C 1.875 179.252 177.584 -0.344 0.000 1.176 230 A CA 1.269 53.073 52.037 -0.388 0.000 0.631 230 A CB -1.166 17.485 19.000 -0.582 0.000 0.814 230 A HN 0.800 nan 8.150 nan 0.000 0.446 231 F N 0.469 120.431 119.950 0.020 0.000 2.186 231 F HA -0.092 4.435 4.527 0.000 0.000 0.299 231 F C 1.911 177.738 175.800 0.044 0.000 1.090 231 F CA 1.317 59.337 58.000 0.034 0.000 1.307 231 F CB -0.500 38.515 39.000 0.026 0.000 1.019 231 F HN 0.173 nan 8.300 nan 0.000 0.489 232 D N -0.417 120.095 120.400 0.186 0.000 2.234 232 D HA -0.097 4.543 4.640 0.000 0.000 0.205 232 D C 2.150 178.587 176.300 0.228 0.000 0.962 232 D CA 0.731 54.838 54.000 0.179 0.000 0.855 232 D CB -0.354 40.549 40.800 0.172 0.000 0.951 232 D HN 0.365 nan 8.370 nan 0.000 0.500 233 Q N 0.220 120.076 119.800 0.094 0.000 2.119 233 Q HA -0.076 4.264 4.340 0.000 0.000 0.201 233 Q C 1.654 177.861 176.000 0.345 0.000 0.972 233 Q CA 0.638 56.502 55.803 0.101 0.000 0.847 233 Q CB 0.025 28.569 28.738 -0.323 0.000 0.903 233 Q HN 0.205 nan 8.270 nan 0.000 0.433 234 N N 0.980 119.803 118.700 0.205 0.000 2.205 234 N HA -0.218 4.522 4.740 0.000 0.000 0.186 234 N C 1.594 177.228 175.510 0.206 0.000 1.015 234 N CA 1.099 54.272 53.050 0.205 0.000 0.862 234 N CB -0.214 38.373 38.487 0.166 0.000 0.986 234 N HN 0.369 nan 8.380 nan 0.000 0.429 235 Q N -0.740 119.124 119.800 0.106 0.000 2.226 235 Q HA -0.085 4.255 4.340 0.000 0.000 0.204 235 Q C 0.624 176.534 176.000 -0.150 0.000 0.975 235 Q CA 1.220 56.943 55.803 -0.132 0.000 0.866 235 Q CB 0.036 28.531 28.738 -0.405 0.000 0.915 235 Q HN 0.338 nan 8.270 nan 0.000 0.440 236 F N -1.412 118.743 119.950 0.342 0.000 2.724 236 F HA 0.239 4.766 4.527 0.000 0.000 0.306 236 F C 0.451 176.427 175.800 0.294 0.000 1.100 236 F CA -0.521 57.712 58.000 0.387 0.000 1.255 236 F CB 0.788 40.040 39.000 0.420 0.000 1.072 236 F HN 0.018 nan 8.300 nan 0.000 0.589 237 C N 3.758 123.291 119.300 0.387 0.000 2.340 237 C HA 0.472 4.932 4.460 0.000 0.000 0.323 237 C C -1.309 173.592 174.990 -0.148 0.000 1.260 237 C CA -1.817 57.262 59.018 0.101 0.000 1.464 237 C CB 0.895 28.809 27.740 0.289 0.000 2.156 237 C HN 0.113 nan 8.230 nan 0.000 0.476 238 P HA 0.170 nan 4.420 nan 0.000 0.239 238 P C 0.273 177.320 177.300 -0.421 0.000 1.188 238 P CA 0.533 63.213 63.100 -0.701 0.000 0.794 238 P CB 0.353 31.105 31.700 -1.579 0.000 0.937 239 C N -1.907 117.196 119.300 -0.328 0.000 3.303 239 C HA 0.607 5.067 4.460 0.000 0.000 0.340 239 C C -1.471 173.373 174.990 -0.243 0.000 1.274 239 C CA 0.001 58.826 59.018 -0.323 0.000 1.234 239 C CB 1.279 28.833 27.740 -0.311 0.000 1.532 239 C HN 0.087 nan 8.230 nan 0.000 0.483 240 T N 2.042 116.413 114.554 -0.305 0.000 2.912 240 T HA 0.592 4.942 4.350 0.000 0.000 0.299 240 T C -1.214 173.263 174.700 -0.372 0.000 1.052 240 T CA -0.370 61.569 62.100 -0.269 0.000 0.996 240 T CB 1.695 70.426 68.868 -0.229 0.000 1.070 240 T HN 0.954 nan 8.240 nan 0.000 0.465 241 V N 4.155 123.875 119.914 -0.324 0.000 2.513 241 V HA 0.546 4.666 4.120 0.000 0.000 0.299 241 V C -1.118 174.771 176.094 -0.341 0.000 1.035 241 V CA -0.508 61.638 62.300 -0.257 0.000 0.889 241 V CB 1.202 32.971 31.823 -0.090 0.000 0.988 241 V HN 0.889 nan 8.190 nan 0.000 0.440 242 H N 6.478 125.565 119.070 0.029 0.000 2.466 242 H HA 0.538 5.094 4.556 0.000 0.000 0.338 242 H C -1.100 174.253 175.328 0.042 0.000 1.091 242 H CA -0.427 55.644 56.048 0.038 0.000 1.207 242 H CB 1.900 31.689 29.762 0.044 0.000 1.466 242 H HN 0.507 nan 8.280 nan 0.000 0.493 243 I N 2.103 122.755 120.570 0.137 0.000 2.410 243 I HA 0.384 4.554 4.170 0.000 0.000 0.286 243 I C 0.736 176.855 176.117 0.003 0.000 1.009 243 I CA -0.204 61.143 61.300 0.079 0.000 1.111 243 I CB 1.958 40.011 38.000 0.090 0.000 1.262 243 I HN 0.620 nan 8.210 nan 0.000 0.443 244 G N 3.234 112.014 108.800 -0.033 0.000 2.600 244 G HA2 0.880 4.840 3.960 0.000 0.000 0.303 244 G HA3 0.880 4.840 3.960 0.000 0.000 0.303 244 G C -1.057 173.738 174.900 -0.176 0.000 1.253 244 G CA -0.571 44.418 45.100 -0.185 0.000 0.974 244 G HN 0.652 nan 8.290 nan 0.000 0.483 245 S N -0.498 115.043 115.700 -0.265 0.000 2.588 245 S HA 0.827 5.297 4.470 0.000 0.000 0.269 245 S C -1.594 172.975 174.600 -0.053 0.000 1.157 245 S CA -0.425 57.692 58.200 -0.139 0.000 0.824 245 S CB 2.742 65.858 63.200 -0.139 0.000 1.126 245 S HN 1.217 nan 8.310 nan 0.000 0.464 246 D N -1.559 118.838 120.400 -0.004 0.000 2.809 246 D HA 0.505 5.145 4.640 0.000 0.000 0.336 246 D C 0.744 177.049 176.300 0.008 0.000 1.367 246 D CA 0.052 54.076 54.000 0.039 0.000 0.815 246 D CB 0.060 40.942 40.800 0.138 0.000 1.381 246 D HN 1.904 nan 8.370 nan 0.000 0.471 247 G N -1.217 107.594 108.800 0.018 0.000 2.166 247 G HA2 0.034 3.994 3.960 0.000 0.000 0.260 247 G HA3 0.034 3.994 3.960 0.000 0.000 0.260 247 G C 0.761 175.668 174.900 0.012 0.000 0.986 247 G CA 1.073 46.179 45.100 0.010 0.000 0.683 247 G HN 1.039 nan 8.290 nan 0.000 0.527 248 G N 0.182 108.990 108.800 0.012 0.000 2.611 248 G HA2 0.622 4.582 3.960 0.000 0.000 0.273 248 G HA3 0.622 4.582 3.960 0.000 0.000 0.273 248 G C -1.281 173.634 174.900 0.025 0.000 1.305 248 G CA -0.245 44.868 45.100 0.021 0.000 1.010 248 G HN 0.340 nan 8.290 nan 0.000 0.509 249 P HA 0.192 nan 4.420 nan 0.000 0.274 249 P C 0.725 178.037 177.300 0.020 0.000 1.256 249 P CA 0.374 63.490 63.100 0.027 0.000 0.795 249 P CB 1.148 32.866 31.700 0.031 0.000 1.038 250 A N 1.348 124.178 122.820 0.017 0.000 1.908 250 A HA -0.051 4.269 4.320 0.000 0.000 0.218 250 A C 1.098 178.689 177.584 0.012 0.000 1.181 250 A CA 1.501 53.546 52.037 0.013 0.000 0.627 250 A CB -1.047 17.960 19.000 0.011 0.000 0.818 250 A HN 0.415 nan 8.150 nan 0.000 0.445 251 V N 0.843 120.765 119.914 0.013 0.000 2.348 251 V HA 0.512 4.632 4.120 0.000 0.000 0.270 251 V C 0.701 176.804 176.094 0.015 0.000 1.037 251 V CA -0.693 61.614 62.300 0.012 0.000 0.872 251 V CB 0.179 32.008 31.823 0.011 0.000 1.002 251 V HN 0.560 nan 8.190 nan 0.000 0.464 252 A N 5.442 128.270 122.820 0.013 0.000 2.587 252 A HA 0.374 4.694 4.320 0.000 0.000 0.235 252 A C -0.085 177.511 177.584 0.020 0.000 1.044 252 A CA 0.331 52.376 52.037 0.014 0.000 0.754 252 A CB 0.095 19.100 19.000 0.008 0.000 0.968 252 A HN 0.720 nan 8.150 nan 0.000 0.509 253 V N 5.462 125.393 119.914 0.028 0.000 2.487 253 V HA 0.342 4.462 4.120 0.000 0.000 0.298 253 V C -2.421 173.701 176.094 0.046 0.000 1.028 253 V CA -1.629 60.694 62.300 0.038 0.000 0.860 253 V CB 2.021 33.875 31.823 0.051 0.000 0.991 253 V HN 0.768 nan 8.190 nan 0.000 0.427 254 P HA 0.128 nan 4.420 nan 0.000 0.265 254 P C -1.919 175.429 177.300 0.079 0.000 1.222 254 P CA -0.874 62.254 63.100 0.047 0.000 0.767 254 P CB 0.495 32.212 31.700 0.030 0.000 0.801 255 P HA 0.015 nan 4.420 nan 0.000 0.214 255 P C 0.514 177.945 177.300 0.218 0.000 1.162 255 P CA 1.325 64.543 63.100 0.196 0.000 0.871 255 P CB 0.380 32.217 31.700 0.228 0.000 0.783 256 G N -1.284 107.612 108.800 0.161 0.000 2.428 256 G HA2 0.351 4.311 3.960 0.000 0.000 0.305 256 G HA3 0.351 4.311 3.960 0.000 0.000 0.305 256 G C -2.151 172.719 174.900 -0.050 0.000 1.260 256 G CA -0.470 44.599 45.100 -0.053 0.000 0.853 256 G HN -0.013 nan 8.290 nan 0.000 0.480 257 D N -0.527 119.776 120.400 -0.163 0.000 2.477 257 D HA 0.598 5.238 4.640 0.000 0.000 0.234 257 D C -0.615 175.654 176.300 -0.052 0.000 1.048 257 D CA -0.338 53.591 54.000 -0.118 0.000 0.959 257 D CB 2.319 42.993 40.800 -0.210 0.000 1.408 257 D HN 0.180 nan 8.370 nan 0.000 0.496 258 I N 1.254 121.765 120.570 -0.097 0.000 2.378 258 I HA 0.384 4.554 4.170 0.000 0.000 0.291 258 I C -0.548 175.460 176.117 -0.181 0.000 0.992 258 I CA -0.429 60.895 61.300 0.040 0.000 1.154 258 I CB 0.589 38.646 38.000 0.096 0.000 1.315 258 I HN 0.201 nan 8.210 nan 0.000 0.448 259 F N 5.487 125.471 119.950 0.057 0.000 2.538 259 F HA 0.573 5.100 4.527 0.000 0.000 0.325 259 F C -0.261 175.717 175.800 0.297 0.000 1.066 259 F CA -0.663 57.363 58.000 0.045 0.000 0.946 259 F CB 1.683 40.691 39.000 0.013 0.000 1.199 259 F HN 0.101 nan 8.300 nan 0.000 0.473 260 F N 1.659 121.728 119.950 0.199 0.000 2.467 260 F HA 0.430 4.957 4.527 0.000 0.000 0.336 260 F C -0.123 175.751 175.800 0.122 0.000 1.123 260 F CA -1.646 56.440 58.000 0.144 0.000 0.964 260 F CB 1.876 40.983 39.000 0.179 0.000 1.136 260 F HN 0.254 nan 8.300 nan 0.000 0.447 261 K N 5.008 125.513 120.400 0.176 0.000 2.307 261 K HA 0.518 4.838 4.320 0.000 0.000 0.263 261 K C -1.636 174.925 176.600 -0.066 0.000 0.973 261 K CA -0.392 55.850 56.287 -0.075 0.000 0.846 261 K CB 1.196 33.639 32.500 -0.096 0.000 1.100 261 K HN 0.597 nan 8.250 nan 0.000 0.438 262 Y N -0.227 120.109 120.300 0.060 0.000 2.644 262 Y HA 0.706 5.256 4.550 0.000 0.000 0.338 262 Y C -1.414 174.584 175.900 0.163 0.000 1.119 262 Y CA -1.354 56.799 58.100 0.088 0.000 1.060 262 Y CB 1.156 39.711 38.460 0.159 0.000 1.294 262 Y HN 0.024 nan 8.280 nan 0.000 0.472 263 V N 3.211 123.406 119.914 0.468 0.000 2.569 263 V HA 0.496 4.616 4.120 0.000 0.000 0.301 263 V C -0.903 175.491 176.094 0.500 0.000 1.044 263 V CA -0.669 61.862 62.300 0.385 0.000 0.874 263 V CB 1.609 33.562 31.823 0.215 0.000 1.002 263 V HN 0.865 nan 8.190 nan 0.000 0.424 264 I N 3.030 123.867 120.570 0.445 0.000 2.730 264 I HA 0.618 4.788 4.170 0.000 0.000 0.298 264 I C -0.638 175.601 176.117 0.204 0.000 1.089 264 I CA -0.445 61.052 61.300 0.328 0.000 1.041 264 I CB 2.539 40.616 38.000 0.128 0.000 1.235 264 I HN 0.812 nan 8.210 nan 0.000 0.423 265 E N 6.994 127.315 120.200 0.202 0.000 2.171 265 E HA 0.562 4.912 4.350 0.000 0.000 0.271 265 E C -1.846 174.882 176.600 0.212 0.000 0.916 265 E CA -0.651 55.861 56.400 0.187 0.000 0.774 265 E CB 1.584 31.426 29.700 0.237 0.000 1.128 265 E HN 0.523 nan 8.360 nan 0.000 0.403 266 L N 6.071 127.297 121.223 0.004 0.000 2.346 266 L HA 0.621 4.961 4.340 0.000 0.000 0.276 266 L C -0.187 176.583 176.870 -0.167 0.000 1.006 266 L CA -0.770 53.969 54.840 -0.170 0.000 0.817 266 L CB 1.459 43.026 42.059 -0.821 0.000 1.272 266 L HN 0.557 nan 8.230 nan 0.000 0.421 267 I N -1.547 119.027 120.570 0.007 0.000 3.074 267 I HA 0.580 4.750 4.170 0.000 0.000 0.310 267 I C -1.123 175.088 176.117 0.157 0.000 1.153 267 I CA -0.930 60.380 61.300 0.017 0.000 0.993 267 I CB 2.176 39.995 38.000 -0.300 0.000 1.237 267 I HN 0.682 nan 8.210 nan 0.000 0.443 268 E N 0.406 120.662 120.200 0.093 0.000 2.937 268 E HA -0.124 4.226 4.350 0.000 0.000 0.152 268 E C -2.448 174.181 176.600 0.048 0.000 1.769 268 E CA -0.245 56.179 56.400 0.039 0.000 0.688 268 E CB -1.426 28.247 29.700 -0.046 0.000 1.091 268 E HN 0.508 nan 8.360 nan 0.000 0.362 269 P HA 0.169 nan 4.420 nan 0.000 0.267 269 P C -0.162 177.031 177.300 -0.178 0.000 1.201 269 P CA 0.291 63.215 63.100 -0.294 0.000 0.775 269 P CB 0.591 32.134 31.700 -0.262 0.000 0.854 270 I N 0.583 121.026 120.570 -0.211 0.000 2.828 270 I HA 0.213 4.383 4.170 0.000 0.000 0.295 270 I C -1.024 175.021 176.117 -0.119 0.000 1.459 270 I CA -0.954 60.276 61.300 -0.116 0.000 1.015 270 I CB 1.884 39.849 38.000 -0.058 0.000 1.345 270 I HN 0.236 nan 8.210 nan 0.000 0.449 271 N N 7.985 126.637 118.700 -0.081 0.000 2.483 271 N HA 0.150 4.890 4.740 0.000 0.000 0.264 271 N C -1.884 173.592 175.510 -0.057 0.000 1.197 271 N CA -0.968 52.040 53.050 -0.070 0.000 0.927 271 N CB 1.572 40.029 38.487 -0.050 0.000 1.065 271 N HN 0.402 nan 8.380 nan 0.000 0.461 272 P HA -0.119 nan 4.420 nan 0.000 0.218 272 P C 1.022 178.304 177.300 -0.030 0.000 1.148 272 P CA 1.433 64.507 63.100 -0.044 0.000 0.822 272 P CB 0.100 31.770 31.700 -0.050 0.000 0.784 273 T N -0.274 114.263 114.554 -0.029 0.000 2.867 273 T HA -0.043 4.307 4.350 0.000 0.000 0.268 273 T C 1.993 176.684 174.700 -0.014 0.000 1.057 273 T CA 1.357 63.445 62.100 -0.021 0.000 1.136 273 T CB -0.559 68.296 68.868 -0.020 0.000 0.874 273 T HN 0.115 nan 8.240 nan 0.000 0.466 274 M N 0.553 120.144 119.600 -0.015 0.000 2.156 274 M HA 0.071 4.551 4.480 0.000 0.000 0.264 274 M C 1.320 177.621 176.300 0.003 0.000 1.067 274 M CA 0.606 55.902 55.300 -0.007 0.000 1.131 274 M CB -0.245 32.348 32.600 -0.011 0.000 1.368 274 M HN 0.088 nan 8.290 nan 0.000 0.416 275 N N 0.000 118.700 118.700 -0.000 0.000 1.763 275 N HA 0.000 4.740 4.740 0.000 0.000 0.220 275 N CA 0.000 53.059 53.050 0.015 0.000 0.885 275 N CB 0.000 38.495 38.487 0.013 0.000 1.341 275 N HN 0.000 nan 8.380 nan 0.000 0.667