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_B DATA FIRST_RESID 88 DATA SEQUENCE STVVSNSELI LNLTPIALAY TVQSLPLIAT QPAWLGTIAD NYSKWRWVSL DATA SEQUENCE RIIYSPKCPT TTSGTVAMCL SYDRNDVAPG SRVQLSQTYK AINFPPYAGY DATA SEQUENCE DGAAILNTDV TPTSAIYVDV DVTRFDKAWY STIGTAAFAA LTAFDQNQFC DATA SEQUENCE PCTVHIGSDG GPAVAVPPGD IFFKYVIELI EPINPTMNV 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 88 S HA 0.000 nan 4.470 nan 0.000 0.327 88 S C 0.000 174.626 174.600 0.044 0.000 1.055 88 S CA 0.000 58.234 58.200 0.056 0.000 1.107 88 S CB 0.000 63.257 63.200 0.095 0.000 0.593 89 T N 4.117 118.662 114.554 -0.015 0.000 2.797 89 T HA 0.756 5.106 4.350 0.000 0.000 0.279 89 T C 0.060 174.754 174.700 -0.010 0.000 0.991 89 T CA -0.197 61.889 62.100 -0.022 0.000 0.979 89 T CB 1.355 70.165 68.868 -0.097 0.000 0.943 89 T HN 1.092 nan 8.240 nan 0.000 0.444 90 V N 3.461 123.406 119.914 0.051 0.000 2.384 90 V HA 0.806 4.926 4.120 0.000 0.000 0.287 90 V C -0.190 175.979 176.094 0.125 0.000 1.020 90 V CA -0.730 61.625 62.300 0.092 0.000 0.850 90 V CB 1.405 33.289 31.823 0.102 0.000 0.987 90 V HN 0.719 nan 8.190 nan 0.000 0.436 91 V N 3.901 123.921 119.914 0.177 0.000 2.513 91 V HA 0.803 4.923 4.120 0.000 0.000 0.299 91 V C 0.275 176.577 176.094 0.346 0.000 1.035 91 V CA -0.476 61.990 62.300 0.277 0.000 0.889 91 V CB 1.595 33.613 31.823 0.325 0.000 0.988 91 V HN 0.940 nan 8.190 nan 0.000 0.440 92 S N 3.974 119.832 115.700 0.264 0.000 2.571 92 S HA 0.780 5.250 4.470 0.000 0.000 0.284 92 S C -0.777 173.766 174.600 -0.095 0.000 1.128 92 S CA -0.726 57.525 58.200 0.085 0.000 0.970 92 S CB 1.790 65.010 63.200 0.034 0.000 1.039 92 S HN 0.846 nan 8.310 nan 0.000 0.485 93 N N 0.528 118.938 118.700 -0.484 0.000 3.501 93 N HA 0.431 5.171 4.740 0.000 0.000 0.235 93 N C -1.837 173.180 175.510 -0.821 0.000 1.442 93 N CA -0.282 52.431 53.050 -0.562 0.000 0.872 93 N CB 1.229 39.366 38.487 -0.584 0.000 1.414 93 N HN 0.664 nan 8.380 nan 0.000 0.485 94 S N -0.640 114.783 115.700 -0.461 0.000 2.570 94 S HA 0.926 5.396 4.470 0.000 0.000 0.286 94 S C -1.241 173.320 174.600 -0.064 0.000 1.099 94 S CA -0.593 57.471 58.200 -0.227 0.000 0.913 94 S CB 2.272 65.400 63.200 -0.121 0.000 1.085 94 S HN 0.680 nan 8.310 nan 0.000 0.480 95 E N 0.887 121.164 120.200 0.128 0.000 2.416 95 E HA 0.408 4.758 4.350 0.000 0.000 0.280 95 E C -1.587 174.966 176.600 -0.079 0.000 1.055 95 E CA -1.118 55.329 56.400 0.079 0.000 0.825 95 E CB 1.065 30.795 29.700 0.050 0.000 1.312 95 E HN 0.588 nan 8.360 nan 0.000 0.452 96 L N 2.546 123.537 121.223 -0.388 0.000 2.410 96 L HA 0.120 4.460 4.340 0.000 0.000 0.273 96 L C 0.153 176.677 176.870 -0.577 0.000 1.144 96 L CA -0.267 53.992 54.840 -0.970 0.000 0.863 96 L CB 0.353 41.954 42.059 -0.762 0.000 1.140 96 L HN 0.652 nan 8.230 nan 0.000 0.463 97 I N 5.022 125.206 120.570 -0.642 0.000 3.194 97 I HA 0.180 4.350 4.170 0.000 0.000 0.271 97 I C 0.165 176.052 176.117 -0.383 0.000 1.150 97 I CA 0.562 61.533 61.300 -0.548 0.000 1.440 97 I CB 0.038 37.478 38.000 -0.934 0.000 1.276 97 I HN 0.438 nan 8.210 nan 0.000 0.457 98 L N 0.450 121.467 121.223 -0.344 0.000 2.482 98 L HA 0.423 4.763 4.340 0.000 0.000 0.263 98 L C -1.251 175.520 176.870 -0.165 0.000 0.957 98 L CA -0.255 54.461 54.840 -0.207 0.000 0.836 98 L CB 2.060 44.035 42.059 -0.140 0.000 1.324 98 L HN 0.051 nan 8.230 nan 0.000 0.406 99 N N 4.735 123.365 118.700 -0.118 0.000 2.414 99 N HA 0.530 5.270 4.740 0.000 0.000 0.256 99 N C -0.999 174.489 175.510 -0.036 0.000 1.029 99 N CA -0.557 52.446 53.050 -0.078 0.000 0.948 99 N CB 1.031 39.478 38.487 -0.065 0.000 1.102 99 N HN 0.474 nan 8.380 nan 0.000 0.496 100 L N 1.790 123.012 121.223 -0.002 0.000 2.439 100 L HA 0.169 4.509 4.340 0.000 0.000 0.269 100 L C 1.005 177.885 176.870 0.015 0.000 1.179 100 L CA -0.557 54.300 54.840 0.027 0.000 0.828 100 L CB 0.183 42.299 42.059 0.094 0.000 1.106 100 L HN 0.570 nan 8.230 nan 0.000 0.467 101 T N 0.727 115.281 114.554 0.001 0.000 2.940 101 T HA 0.159 4.509 4.350 0.000 0.000 0.309 101 T C -2.331 172.370 174.700 0.002 0.000 1.056 101 T CA -1.399 60.696 62.100 -0.008 0.000 1.137 101 T CB 0.190 69.043 68.868 -0.025 0.000 0.976 101 T HN 0.311 nan 8.240 nan 0.000 0.547 102 P HA 0.084 nan 4.420 nan 0.000 0.261 102 P C 0.045 177.349 177.300 0.007 0.000 1.173 102 P CA -0.138 62.970 63.100 0.014 0.000 0.760 102 P CB 0.259 31.965 31.700 0.010 0.000 0.783 103 I N 2.526 123.108 120.570 0.019 0.000 2.471 103 I HA 0.383 4.553 4.170 0.000 0.000 0.286 103 I C 0.076 176.200 176.117 0.012 0.000 1.079 103 I CA 0.204 61.510 61.300 0.010 0.000 1.398 103 I CB 0.280 38.294 38.000 0.024 0.000 1.403 103 I HN 0.365 nan 8.210 nan 0.000 0.530 104 A N 6.852 129.674 122.820 0.004 0.000 2.483 104 A HA 0.376 4.696 4.320 0.000 0.000 0.286 104 A C 0.507 178.101 177.584 0.016 0.000 1.207 104 A CA -0.732 51.312 52.037 0.011 0.000 0.764 104 A CB 1.047 20.052 19.000 0.007 0.000 1.341 104 A HN 0.796 nan 8.150 nan 0.000 0.428 105 L N -0.076 121.159 121.223 0.020 0.000 1.990 105 L HA -0.087 4.253 4.340 0.000 0.000 0.213 105 L C 1.420 178.311 176.870 0.036 0.000 1.072 105 L CA 2.317 57.172 54.840 0.025 0.000 0.755 105 L CB -0.630 41.442 42.059 0.021 0.000 0.889 105 L HN 0.865 nan 8.230 nan 0.000 0.432 106 A N -1.275 121.568 122.820 0.039 0.000 2.351 106 A HA 0.107 4.427 4.320 0.000 0.000 0.257 106 A C -0.663 176.973 177.584 0.086 0.000 1.087 106 A CA -0.315 51.760 52.037 0.064 0.000 0.798 106 A CB -0.081 18.951 19.000 0.052 0.000 1.033 106 A HN 0.367 nan 8.150 nan 0.000 0.488 107 Y N 1.750 122.042 120.300 -0.012 0.000 2.411 107 Y HA 0.427 4.977 4.550 0.000 0.000 0.333 107 Y C 0.348 176.243 175.900 -0.009 0.000 1.186 107 Y CA 0.987 59.077 58.100 -0.017 0.000 1.381 107 Y CB 0.676 39.123 38.460 -0.022 0.000 1.273 107 Y HN 0.733 nan 8.280 nan 0.000 0.546 108 T N 4.584 118.697 114.554 -0.734 0.000 2.896 108 T HA 0.719 5.070 4.350 0.000 0.000 0.297 108 T C -1.202 173.002 174.700 -0.826 0.000 1.108 108 T CA -0.889 60.866 62.100 -0.576 0.000 1.004 108 T CB 1.438 70.154 68.868 -0.254 0.000 1.159 108 T HN 0.556 nan 8.240 nan 0.000 0.499 109 V N -0.035 119.619 119.914 -0.433 0.000 2.971 109 V HA 0.702 4.822 4.120 0.000 0.000 0.309 109 V C -1.179 174.875 176.094 -0.068 0.000 1.130 109 V CA -1.084 61.075 62.300 -0.233 0.000 0.964 109 V CB 1.879 33.672 31.823 -0.051 0.000 1.029 109 V HN 0.953 nan 8.190 nan 0.000 0.427 110 Q N 0.921 120.722 119.800 0.001 0.000 2.347 110 Q HA 0.739 5.079 4.340 0.000 0.000 0.271 110 Q C -1.187 174.860 176.000 0.077 0.000 1.064 110 Q CA -0.446 55.375 55.803 0.030 0.000 0.800 110 Q CB 2.623 31.367 28.738 0.010 0.000 1.304 110 Q HN 0.882 nan 8.270 nan 0.000 0.438 111 S N 2.021 117.765 115.700 0.074 0.000 2.536 111 S HA 0.679 5.149 4.470 0.000 0.000 0.298 111 S C -0.996 173.602 174.600 -0.004 0.000 1.083 111 S CA -0.659 57.555 58.200 0.023 0.000 0.995 111 S CB 0.949 64.202 63.200 0.089 0.000 1.058 111 S HN 0.404 nan 8.310 nan 0.000 0.488 112 L N 3.593 124.791 121.223 -0.041 0.000 2.409 112 L HA 0.498 4.838 4.340 0.000 0.000 0.272 112 L C -2.543 174.326 176.870 -0.002 0.000 0.980 112 L CA -2.226 52.625 54.840 0.018 0.000 0.826 112 L CB 2.500 44.621 42.059 0.104 0.000 1.268 112 L HN 0.369 nan 8.230 nan 0.000 0.407 113 P HA 0.150 nan 4.420 nan 0.000 0.281 113 P C -0.588 176.697 177.300 -0.025 0.000 1.252 113 P CA -0.253 62.830 63.100 -0.029 0.000 0.778 113 P CB 1.009 32.659 31.700 -0.082 0.000 0.895 114 L N 5.466 126.674 121.223 -0.026 0.000 2.384 114 L HA 0.278 4.618 4.340 0.000 0.000 0.258 114 L C 0.786 177.816 176.870 0.268 0.000 1.266 114 L CA -0.210 54.660 54.840 0.050 0.000 1.162 114 L CB -1.032 40.954 42.059 -0.123 0.000 1.375 114 L HN 0.313 nan 8.230 nan 0.000 0.420 115 I N -2.165 118.464 120.570 0.098 0.000 2.740 115 I HA 0.601 4.771 4.170 0.000 0.000 0.303 115 I C 1.162 176.964 176.117 -0.526 0.000 1.044 115 I CA -0.878 60.291 61.300 -0.219 0.000 1.064 115 I CB 1.949 39.771 38.000 -0.297 0.000 1.249 115 I HN 0.193 nan 8.210 nan 0.000 0.433 116 A N 2.796 124.706 122.820 -1.517 0.000 2.024 116 A HA -0.121 4.199 4.320 0.000 0.000 0.220 116 A C 1.952 179.153 177.584 -0.638 0.000 1.164 116 A CA 2.389 53.585 52.037 -1.401 0.000 0.643 116 A CB -0.898 16.869 19.000 -2.055 0.000 0.806 116 A HN 0.895 nan 8.150 nan 0.000 0.451 117 T N -1.585 112.682 114.554 -0.478 0.000 3.107 117 T HA 0.061 4.411 4.350 0.000 0.000 0.249 117 T C 1.832 176.424 174.700 -0.179 0.000 1.096 117 T CA 0.966 62.902 62.100 -0.274 0.000 1.012 117 T CB -0.067 68.663 68.868 -0.230 0.000 0.977 117 T HN 0.558 nan 8.240 nan 0.000 0.527 118 Q N 1.776 121.485 119.800 -0.151 0.000 2.049 118 Q HA 0.064 4.404 4.340 0.000 0.000 0.198 118 Q C -1.732 174.228 176.000 -0.068 0.000 0.971 118 Q CA 1.015 56.771 55.803 -0.077 0.000 0.833 118 Q CB -0.911 27.839 28.738 0.019 0.000 0.896 118 Q HN 0.324 nan 8.270 nan 0.000 0.434 119 P HA 0.136 nan 4.420 nan 0.000 0.276 119 P C -0.643 176.668 177.300 0.018 0.000 1.243 119 P CA 0.405 63.499 63.100 -0.010 0.000 0.768 119 P CB 1.296 33.055 31.700 0.098 0.000 0.856 120 A N 3.228 126.061 122.820 0.021 0.000 1.873 120 A HA -0.216 4.104 4.320 0.000 0.000 0.218 120 A C 1.959 179.609 177.584 0.110 0.000 1.193 120 A CA 1.600 53.661 52.037 0.040 0.000 0.629 120 A CB -1.844 17.174 19.000 0.030 0.000 0.826 120 A HN 0.709 nan 8.150 nan 0.000 0.447 121 W N 0.170 121.471 121.300 0.002 0.000 2.355 121 W HA -0.118 4.542 4.660 0.000 0.000 0.309 121 W C 1.930 178.473 176.519 0.039 0.000 1.206 121 W CA 1.762 59.128 57.345 0.035 0.000 1.284 121 W CB -0.243 29.262 29.460 0.076 0.000 1.145 121 W HN 0.272 nan 8.180 nan 0.000 0.502 122 L N 0.516 121.912 121.223 0.288 0.000 2.093 122 L HA -0.057 4.283 4.340 0.000 0.000 0.208 122 L C 2.390 179.166 176.870 -0.156 0.000 1.085 122 L CA 1.948 56.802 54.840 0.024 0.000 0.755 122 L CB -1.422 40.635 42.059 -0.004 0.000 0.904 122 L HN 0.240 nan 8.230 nan 0.000 0.435 123 G N -0.947 107.783 108.800 -0.116 0.000 2.505 123 G HA2 -0.421 3.539 3.960 0.000 0.000 0.220 123 G HA3 -0.421 3.539 3.960 0.000 0.000 0.220 123 G C 1.584 176.401 174.900 -0.138 0.000 1.145 123 G CA 1.481 46.498 45.100 -0.139 0.000 0.761 123 G HN 0.463 nan 8.290 nan 0.000 0.571 124 T N -0.385 114.074 114.554 -0.159 0.000 2.915 124 T HA 0.049 4.399 4.350 0.000 0.000 0.269 124 T C 2.379 176.981 174.700 -0.163 0.000 1.071 124 T CA 1.117 63.123 62.100 -0.158 0.000 1.132 124 T CB -0.214 68.556 68.868 -0.164 0.000 0.878 124 T HN 0.300 nan 8.240 nan 0.000 0.479 125 I N 0.986 121.427 120.570 -0.214 0.000 2.480 125 I HA 0.110 4.280 4.170 0.000 0.000 0.251 125 I C 3.081 179.223 176.117 0.042 0.000 1.124 125 I CA 0.805 62.032 61.300 -0.122 0.000 1.444 125 I CB -0.470 37.399 38.000 -0.218 0.000 1.098 125 I HN 0.331 nan 8.210 nan 0.000 0.428 126 A N 0.616 123.413 122.820 -0.038 0.000 1.933 126 A HA -0.221 4.099 4.320 0.000 0.000 0.218 126 A C 1.834 179.449 177.584 0.050 0.000 1.175 126 A CA 1.788 53.825 52.037 -0.000 0.000 0.628 126 A CB -0.534 18.357 19.000 -0.181 0.000 0.814 126 A HN 0.322 nan 8.150 nan 0.000 0.444 127 D N 0.145 120.534 120.400 -0.020 0.000 2.265 127 D HA -0.117 4.523 4.640 0.000 0.000 0.208 127 D C 0.932 177.211 176.300 -0.035 0.000 0.977 127 D CA 1.012 54.996 54.000 -0.026 0.000 0.871 127 D CB -0.332 40.436 40.800 -0.054 0.000 0.925 127 D HN 0.370 nan 8.370 nan 0.000 0.485 128 N N -0.894 117.774 118.700 -0.053 0.000 2.398 128 N HA 0.006 4.746 4.740 0.000 0.000 0.188 128 N C -0.730 174.519 175.510 -0.435 0.000 1.122 128 N CA 0.178 53.093 53.050 -0.225 0.000 0.866 128 N CB 0.259 38.570 38.487 -0.293 0.000 0.970 128 N HN 0.207 nan 8.380 nan 0.000 0.462 129 Y N -1.279 119.020 120.300 -0.001 0.000 2.477 129 Y HA 0.328 4.878 4.550 0.000 0.000 0.347 129 Y C 1.296 177.232 175.900 0.059 0.000 0.981 129 Y CA -0.793 57.322 58.100 0.025 0.000 1.033 129 Y CB 1.848 40.336 38.460 0.047 0.000 1.245 129 Y HN -0.220 nan 8.280 nan 0.000 0.455 130 S N 1.046 116.862 115.700 0.193 0.000 2.357 130 S HA 0.040 4.510 4.470 0.000 0.000 0.221 130 S C 0.198 174.912 174.600 0.190 0.000 1.031 130 S CA 1.006 59.292 58.200 0.142 0.000 0.982 130 S CB 0.023 63.259 63.200 0.061 0.000 0.853 130 S HN 0.462 nan 8.310 nan 0.000 0.458 131 K N -0.036 120.467 120.400 0.172 0.000 2.400 131 K HA 0.453 4.773 4.320 0.000 0.000 0.246 131 K C -1.172 175.623 176.600 0.324 0.000 0.995 131 K CA -0.817 55.568 56.287 0.162 0.000 0.840 131 K CB 2.290 34.776 32.500 -0.023 0.000 1.293 131 K HN 0.380 nan 8.250 nan 0.000 0.445 132 W N 0.034 121.523 121.300 0.314 0.000 2.959 132 W HA 0.573 5.233 4.660 0.000 0.000 0.358 132 W C -1.606 175.060 176.519 0.245 0.000 1.228 132 W CA -0.954 56.547 57.345 0.260 0.000 1.183 132 W CB 1.026 30.457 29.460 -0.049 0.000 1.467 132 W HN 0.713 nan 8.180 nan 0.000 0.578 133 R N -0.029 120.642 120.500 0.285 0.000 2.604 133 R HA 0.402 4.742 4.340 0.000 0.000 0.261 133 R C -2.027 174.420 176.300 0.244 0.000 1.080 133 R CA -0.703 55.406 56.100 0.015 0.000 0.917 133 R CB 0.842 30.881 30.300 -0.435 0.000 1.252 133 R HN 0.491 nan 8.270 nan 0.000 0.456 134 W N 2.580 124.147 121.300 0.445 0.000 2.303 134 W HA 0.243 4.903 4.660 0.000 0.000 0.318 134 W C 1.010 177.627 176.519 0.163 0.000 1.362 134 W CA -0.690 56.847 57.345 0.321 0.000 1.234 134 W CB 1.307 30.986 29.460 0.364 0.000 1.248 134 W HN 0.350 nan 8.180 nan 0.000 0.546 135 V N 2.454 122.604 119.914 0.393 0.000 2.685 135 V HA -0.017 4.103 4.120 0.000 0.000 0.244 135 V C 0.614 176.810 176.094 0.170 0.000 1.054 135 V CA 1.137 63.559 62.300 0.205 0.000 1.076 135 V CB -0.114 31.808 31.823 0.164 0.000 0.725 135 V HN 0.576 nan 8.190 nan 0.000 0.467 136 S N -0.124 115.706 115.700 0.217 0.000 2.542 136 S HA 0.674 5.144 4.470 0.000 0.000 0.276 136 S C -1.508 173.135 174.600 0.071 0.000 1.148 136 S CA -0.586 57.676 58.200 0.103 0.000 0.886 136 S CB 2.318 65.549 63.200 0.052 0.000 1.109 136 S HN 0.123 nan 8.310 nan 0.000 0.458 137 L N 1.887 123.059 121.223 -0.084 0.000 2.482 137 L HA 0.695 5.035 4.340 0.000 0.000 0.269 137 L C -0.695 176.044 176.870 -0.218 0.000 0.967 137 L CA -0.370 54.302 54.840 -0.280 0.000 0.851 137 L CB 1.818 43.434 42.059 -0.738 0.000 1.242 137 L HN 0.967 nan 8.230 nan 0.000 0.404 138 R N 5.582 125.987 120.500 -0.158 0.000 2.393 138 R HA 0.666 5.006 4.340 0.000 0.000 0.315 138 R C -1.317 174.966 176.300 -0.029 0.000 0.952 138 R CA -0.579 55.472 56.100 -0.082 0.000 0.842 138 R CB 0.976 31.209 30.300 -0.113 0.000 1.163 138 R HN 0.744 nan 8.270 nan 0.000 0.450 139 I N 6.659 127.236 120.570 0.013 0.000 2.312 139 I HA 0.267 4.437 4.170 0.000 0.000 0.291 139 I C -0.091 176.152 176.117 0.210 0.000 1.031 139 I CA -0.347 61.030 61.300 0.129 0.000 1.293 139 I CB 1.115 39.151 38.000 0.061 0.000 1.403 139 I HN 0.470 nan 8.210 nan 0.000 0.484 140 I N 6.367 127.090 120.570 0.254 0.000 2.493 140 I HA 0.290 4.460 4.170 0.000 0.000 0.298 140 I C -0.743 175.522 176.117 0.247 0.000 0.998 140 I CA -0.899 60.526 61.300 0.208 0.000 1.137 140 I CB 1.630 39.693 38.000 0.103 0.000 1.310 140 I HN 0.433 nan 8.210 nan 0.000 0.445 141 Y N 4.925 125.247 120.300 0.037 0.000 2.330 141 Y HA 0.501 5.051 4.550 0.000 0.000 0.336 141 Y C -0.116 175.798 175.900 0.024 0.000 1.036 141 Y CA -0.226 57.902 58.100 0.047 0.000 1.125 141 Y CB 1.615 40.012 38.460 -0.105 0.000 1.194 141 Y HN 0.516 nan 8.280 nan 0.000 0.469 142 S N 8.746 124.120 115.700 -0.545 0.000 2.552 142 S HA 0.557 5.027 4.470 0.000 0.000 0.314 142 S C -2.991 171.287 174.600 -0.536 0.000 1.099 142 S CA -1.833 56.147 58.200 -0.366 0.000 1.070 142 S CB 1.009 64.101 63.200 -0.179 0.000 0.998 142 S HN 0.556 nan 8.310 nan 0.000 0.474 143 P HA 0.366 nan 4.420 nan 0.000 0.281 143 P C -0.797 176.526 177.300 0.038 0.000 1.249 143 P CA -0.396 62.713 63.100 0.015 0.000 0.810 143 P CB 0.809 32.690 31.700 0.301 0.000 1.008 144 K N -0.088 120.355 120.400 0.071 0.000 2.625 144 K HA 0.241 4.561 4.320 0.000 0.000 0.190 144 K C -0.072 176.573 176.600 0.076 0.000 1.174 144 K CA -0.422 55.900 56.287 0.059 0.000 1.103 144 K CB -0.793 31.724 32.500 0.030 0.000 0.900 144 K HN 0.488 nan 8.250 nan 0.000 0.540 145 C N 0.084 119.456 119.300 0.121 0.000 2.399 145 C HA 0.728 5.188 4.460 0.000 0.000 0.348 145 C C -2.440 172.611 174.990 0.101 0.000 1.183 145 C CA -2.018 57.068 59.018 0.112 0.000 2.023 145 C CB 1.061 28.889 27.740 0.146 0.000 2.361 145 C HN 0.157 nan 8.230 nan 0.000 0.521 146 P HA 0.177 nan 4.420 nan 0.000 0.269 146 P C 1.129 178.435 177.300 0.010 0.000 1.209 146 P CA 0.244 63.352 63.100 0.014 0.000 0.776 146 P CB 0.546 32.247 31.700 0.001 0.000 0.876 147 T N -2.768 111.730 114.554 -0.094 0.000 2.977 147 T HA -0.141 4.209 4.350 0.000 0.000 0.271 147 T C 1.268 175.811 174.700 -0.261 0.000 1.105 147 T CA 1.537 63.465 62.100 -0.287 0.000 1.116 147 T CB -1.299 67.310 68.868 -0.432 0.000 0.878 147 T HN 0.515 nan 8.240 nan 0.000 0.509 148 T N -0.580 113.907 114.554 -0.113 0.000 3.160 148 T HA 0.074 4.424 4.350 0.000 0.000 0.257 148 T C 0.727 175.428 174.700 0.002 0.000 1.147 148 T CA -0.065 61.996 62.100 -0.065 0.000 1.064 148 T CB -0.811 68.030 68.868 -0.044 0.000 0.949 148 T HN 0.343 nan 8.240 nan 0.000 0.526 149 T N 4.030 118.616 114.554 0.053 0.000 2.799 149 T HA 0.370 4.720 4.350 0.000 0.000 0.296 149 T C 0.675 175.457 174.700 0.136 0.000 0.947 149 T CA -0.400 61.760 62.100 0.100 0.000 1.141 149 T CB 0.702 69.653 68.868 0.138 0.000 0.891 149 T HN 0.613 nan 8.240 nan 0.000 0.533 150 S N 2.539 118.293 115.700 0.091 0.000 2.645 150 S HA 0.829 5.300 4.470 0.000 0.000 0.266 150 S C 0.545 175.189 174.600 0.073 0.000 1.258 150 S CA -0.116 58.136 58.200 0.086 0.000 0.990 150 S CB 1.085 64.316 63.200 0.053 0.000 0.967 150 S HN 1.427 nan 8.310 nan 0.000 0.556 151 G N -0.169 108.661 108.800 0.051 0.000 2.423 151 G HA2 0.333 4.293 3.960 0.000 0.000 0.684 151 G HA3 0.333 4.293 3.960 0.000 0.000 0.684 151 G C -0.905 173.976 174.900 -0.032 0.000 1.309 151 G CA -0.494 44.614 45.100 0.013 0.000 0.950 151 G HN 1.160 nan 8.290 nan 0.000 0.587 152 T N -0.551 113.952 114.554 -0.086 0.000 2.933 152 T HA 0.691 5.041 4.350 0.000 0.000 0.305 152 T C -0.312 174.219 174.700 -0.282 0.000 1.092 152 T CA -0.417 61.571 62.100 -0.188 0.000 1.008 152 T CB 2.109 70.890 68.868 -0.145 0.000 1.102 152 T HN 1.182 nan 8.240 nan 0.000 0.469 153 V N 1.219 120.792 119.914 -0.568 0.000 2.815 153 V HA 1.003 5.123 4.120 0.000 0.000 0.314 153 V C -0.213 175.285 176.094 -0.994 0.000 1.064 153 V CA -0.837 61.027 62.300 -0.728 0.000 0.952 153 V CB 1.741 33.038 31.823 -0.877 0.000 1.020 153 V HN 1.203 nan 8.190 nan 0.000 0.439 154 A N 3.930 126.416 122.820 -0.557 0.000 2.594 154 A HA 0.958 5.278 4.320 0.000 0.000 0.295 154 A C -1.146 176.411 177.584 -0.044 0.000 1.071 154 A CA -0.648 51.204 52.037 -0.307 0.000 0.685 154 A CB 1.997 20.909 19.000 -0.146 0.000 1.285 154 A HN 0.736 nan 8.150 nan 0.000 0.405 155 M N 0.538 120.187 119.600 0.082 0.000 2.619 155 M HA 0.663 5.143 4.480 0.000 0.000 0.297 155 M C -0.598 175.759 176.300 0.096 0.000 1.229 155 M CA -0.552 54.825 55.300 0.127 0.000 0.860 155 M CB 2.331 35.036 32.600 0.174 0.000 1.741 155 M HN 1.264 nan 8.290 nan 0.000 0.462 156 C N 0.120 119.487 119.300 0.111 0.000 3.306 156 C HA 0.829 5.289 4.460 0.000 0.000 0.335 156 C C -1.838 173.224 174.990 0.119 0.000 1.382 156 C CA -1.105 57.974 59.018 0.102 0.000 1.254 156 C CB 0.965 28.780 27.740 0.124 0.000 1.555 156 C HN 0.963 nan 8.230 nan 0.000 0.463 157 L N 2.452 123.745 121.223 0.117 0.000 2.354 157 L HA 0.854 5.194 4.340 0.000 0.000 0.269 157 L C 0.209 177.085 176.870 0.010 0.000 1.005 157 L CA -0.197 54.645 54.840 0.004 0.000 0.819 157 L CB 2.142 44.175 42.059 -0.044 0.000 1.311 157 L HN 1.052 nan 8.230 nan 0.000 0.423 158 S N -0.297 115.279 115.700 -0.207 0.000 2.599 158 S HA 0.658 5.128 4.470 0.000 0.000 0.287 158 S C -0.873 173.460 174.600 -0.444 0.000 1.105 158 S CA -0.612 57.542 58.200 -0.077 0.000 0.899 158 S CB 1.608 64.943 63.200 0.226 0.000 1.100 158 S HN 0.498 nan 8.310 nan 0.000 0.482 159 Y N -0.453 119.931 120.300 0.139 0.000 2.721 159 Y HA 0.501 5.051 4.550 0.000 0.000 0.251 159 Y C -0.164 175.793 175.900 0.095 0.000 1.136 159 Y CA -0.753 57.414 58.100 0.111 0.000 1.142 159 Y CB 0.696 39.236 38.460 0.132 0.000 1.212 159 Y HN 0.736 nan 8.280 nan 0.000 0.565 160 D N -0.002 120.502 120.400 0.173 0.000 2.616 160 D HA 0.248 4.888 4.640 0.000 0.000 0.238 160 D C 0.719 177.061 176.300 0.071 0.000 1.354 160 D CA -0.351 53.725 54.000 0.127 0.000 0.970 160 D CB 1.251 42.129 40.800 0.130 0.000 1.369 160 D HN -0.111 nan 8.370 nan 0.000 0.585 161 R N 2.177 122.700 120.500 0.039 0.000 2.293 161 R HA -0.065 4.275 4.340 0.000 0.000 0.219 161 R C 1.284 177.531 176.300 -0.089 0.000 1.091 161 R CA 0.346 56.445 56.100 -0.001 0.000 1.004 161 R CB -0.437 29.858 30.300 -0.008 0.000 0.865 161 R HN 0.545 nan 8.270 nan 0.000 0.469 162 N N 1.106 119.723 118.700 -0.137 0.000 2.398 162 N HA -0.067 4.673 4.740 0.000 0.000 0.188 162 N C -0.626 174.849 175.510 -0.060 0.000 1.122 162 N CA -0.055 52.868 53.050 -0.211 0.000 0.866 162 N CB 0.350 38.630 38.487 -0.345 0.000 0.970 162 N HN 0.042 nan 8.380 nan 0.000 0.462 163 D N 0.535 120.938 120.400 0.005 0.000 2.357 163 D HA 0.150 4.790 4.640 0.000 0.000 0.242 163 D C 0.330 176.644 176.300 0.024 0.000 1.153 163 D CA 0.018 54.039 54.000 0.035 0.000 0.918 163 D CB 1.489 42.334 40.800 0.074 0.000 1.181 163 D HN 0.061 nan 8.370 nan 0.000 0.435 164 V N 0.292 120.213 119.914 0.013 0.000 2.607 164 V HA 0.553 4.673 4.120 0.000 0.000 0.289 164 V C 0.738 176.817 176.094 -0.025 0.000 1.053 164 V CA -0.792 61.509 62.300 0.003 0.000 0.996 164 V CB 0.818 32.641 31.823 -0.000 0.000 0.995 164 V HN 0.636 nan 8.190 nan 0.000 0.476 165 A N 6.435 129.243 122.820 -0.021 0.000 2.425 165 A HA 0.600 4.920 4.320 0.000 0.000 0.242 165 A C -1.696 175.813 177.584 -0.125 0.000 1.077 165 A CA -0.893 51.070 52.037 -0.123 0.000 0.781 165 A CB -0.454 18.552 19.000 0.008 0.000 1.020 165 A HN 0.833 nan 8.150 nan 0.000 0.494 166 P HA 0.062 nan 4.420 nan 0.000 0.263 166 P C 0.695 178.005 177.300 0.016 0.000 1.195 166 P CA 0.564 63.608 63.100 -0.093 0.000 0.762 166 P CB 0.678 32.327 31.700 -0.086 0.000 0.799 167 G N 1.957 110.717 108.800 -0.067 0.000 2.880 167 G HA2 0.125 4.085 3.960 0.000 0.000 0.209 167 G HA3 0.125 4.085 3.960 0.000 0.000 0.209 167 G C 0.294 174.941 174.900 -0.421 0.000 1.157 167 G CA 0.231 45.290 45.100 -0.069 0.000 0.779 167 G HN 0.732 nan 8.290 nan 0.000 0.539 168 S N -2.172 113.069 115.700 -0.766 0.000 2.615 168 S HA 0.431 4.901 4.470 0.000 0.000 0.269 168 S C 0.319 174.368 174.600 -0.918 0.000 1.161 168 S CA -0.782 56.669 58.200 -1.248 0.000 0.817 168 S CB 1.835 64.713 63.200 -0.536 0.000 1.131 168 S HN 0.010 nan 8.310 nan 0.000 0.467 169 R N 0.034 120.145 120.500 -0.648 0.000 2.235 169 R HA 0.147 4.487 4.340 0.000 0.000 0.213 169 R C 1.395 177.618 176.300 -0.129 0.000 1.059 169 R CA 0.958 56.971 56.100 -0.145 0.000 0.997 169 R CB -0.502 29.806 30.300 0.014 0.000 0.884 169 R HN 0.577 nan 8.270 nan 0.000 0.462 170 V N 0.634 120.443 119.914 -0.174 0.000 2.453 170 V HA -0.214 3.906 4.120 0.000 0.000 0.247 170 V C 2.078 178.117 176.094 -0.092 0.000 1.048 170 V CA 1.661 63.894 62.300 -0.110 0.000 1.049 170 V CB -0.243 31.515 31.823 -0.108 0.000 0.672 170 V HN 0.424 nan 8.190 nan 0.000 0.457 171 Q N -0.632 119.093 119.800 -0.125 0.000 2.083 171 Q HA -0.114 4.226 4.340 0.000 0.000 0.198 171 Q C 2.335 178.303 176.000 -0.054 0.000 0.969 171 Q CA 1.457 57.208 55.803 -0.087 0.000 0.838 171 Q CB -0.160 28.512 28.738 -0.111 0.000 0.900 171 Q HN 0.567 nan 8.270 nan 0.000 0.436 172 L N 0.245 121.434 121.223 -0.056 0.000 2.017 172 L HA -0.192 4.148 4.340 0.000 0.000 0.208 172 L C 2.473 179.350 176.870 0.013 0.000 1.073 172 L CA 1.211 56.050 54.840 -0.001 0.000 0.745 172 L CB -0.290 41.805 42.059 0.061 0.000 0.894 172 L HN 0.156 nan 8.230 nan 0.000 0.432 173 S N -0.755 114.941 115.700 -0.007 0.000 2.440 173 S HA -0.237 4.233 4.470 0.000 0.000 0.238 173 S C 1.737 176.345 174.600 0.012 0.000 1.010 173 S CA 1.504 59.702 58.200 -0.003 0.000 0.972 173 S CB -0.154 63.032 63.200 -0.022 0.000 0.774 173 S HN 0.607 nan 8.310 nan 0.000 0.501 174 Q N 0.091 119.901 119.800 0.015 0.000 2.424 174 Q HA 0.114 4.454 4.340 0.000 0.000 0.204 174 Q C 0.235 176.278 176.000 0.071 0.000 0.933 174 Q CA 0.342 56.165 55.803 0.033 0.000 0.929 174 Q CB 0.285 29.035 28.738 0.020 0.000 1.037 174 Q HN 0.348 nan 8.270 nan 0.000 0.511 175 T N 0.528 115.131 114.554 0.082 0.000 2.910 175 T HA 0.048 4.398 4.350 0.000 0.000 0.293 175 T C -0.439 174.380 174.700 0.198 0.000 1.015 175 T CA -0.526 61.659 62.100 0.141 0.000 1.094 175 T CB 0.419 69.362 68.868 0.124 0.000 0.968 175 T HN 0.059 nan 8.240 nan 0.000 0.521 176 Y N 2.606 122.980 120.300 0.124 0.000 2.969 176 Y HA -0.111 4.439 4.550 0.000 0.000 0.339 176 Y C 1.312 177.286 175.900 0.123 0.000 1.272 176 Y CA 0.412 58.595 58.100 0.138 0.000 1.577 176 Y CB -0.250 38.343 38.460 0.221 0.000 1.234 176 Y HN 0.813 nan 8.280 nan 0.000 0.590 177 K N 1.558 121.678 120.400 -0.467 0.000 3.209 177 K HA -0.225 4.095 4.320 0.000 0.000 0.289 177 K C 0.054 176.567 176.600 -0.145 0.000 1.191 177 K CA 0.444 56.481 56.287 -0.418 0.000 0.851 177 K CB -1.625 30.575 32.500 -0.500 0.000 1.242 177 K HN 0.713 nan 8.250 nan 0.000 0.480 178 A N 1.103 123.890 122.820 -0.054 0.000 2.498 178 A HA 0.470 4.790 4.320 0.000 0.000 0.239 178 A C 0.084 177.660 177.584 -0.014 0.000 1.068 178 A CA 0.238 52.272 52.037 -0.005 0.000 0.766 178 A CB 0.311 19.321 19.000 0.018 0.000 1.003 178 A HN 0.387 nan 8.150 nan 0.000 0.497 179 I N 2.314 122.899 120.570 0.025 0.000 2.571 179 I HA 0.291 4.461 4.170 0.000 0.000 0.289 179 I C -1.217 174.959 176.117 0.098 0.000 1.115 179 I CA -0.603 60.732 61.300 0.058 0.000 1.045 179 I CB 1.567 39.596 38.000 0.048 0.000 1.238 179 I HN 0.700 nan 8.210 nan 0.000 0.424 180 N N 7.987 126.706 118.700 0.032 0.000 2.399 180 N HA 0.644 5.384 4.740 0.000 0.000 0.295 180 N C -1.455 174.040 175.510 -0.025 0.000 1.048 180 N CA -0.122 52.855 53.050 -0.122 0.000 0.886 180 N CB 1.959 40.382 38.487 -0.107 0.000 1.185 180 N HN 0.440 nan 8.380 nan 0.000 0.487 181 F N -0.788 119.054 119.950 -0.180 0.000 2.693 181 F HA 0.611 5.138 4.527 0.000 0.000 0.309 181 F C -2.969 172.663 175.800 -0.281 0.000 1.129 181 F CA -2.202 55.661 58.000 -0.229 0.000 0.948 181 F CB 0.883 39.717 39.000 -0.276 0.000 1.315 181 F HN 0.197 nan 8.300 nan 0.000 0.447 182 P HA 0.210 nan 4.420 nan 0.000 0.276 182 P C -2.304 174.813 177.300 -0.305 0.000 1.244 182 P CA -1.442 61.455 63.100 -0.338 0.000 0.801 182 P CB 1.139 32.457 31.700 -0.637 0.000 1.006 183 P HA -0.128 nan 4.420 nan 0.000 0.225 183 P C 0.856 178.315 177.300 0.264 0.000 1.148 183 P CA 1.548 64.704 63.100 0.093 0.000 0.779 183 P CB -0.431 31.362 31.700 0.155 0.000 0.780 184 Y N -2.177 118.290 120.300 0.278 0.000 2.485 184 Y HA 0.666 5.216 4.550 0.000 0.000 0.260 184 Y C 0.943 177.069 175.900 0.377 0.000 1.173 184 Y CA -1.445 56.835 58.100 0.301 0.000 1.252 184 Y CB -1.067 37.516 38.460 0.204 0.000 1.123 184 Y HN -0.154 nan 8.280 nan 0.000 0.524 185 A N 1.234 124.013 122.820 -0.068 0.000 2.445 185 A HA 0.468 4.788 4.320 0.000 0.000 0.242 185 A C 1.620 179.262 177.584 0.097 0.000 1.075 185 A CA 0.615 52.643 52.037 -0.015 0.000 0.777 185 A CB -0.781 18.151 19.000 -0.113 0.000 1.013 185 A HN 1.293 nan 8.150 nan 0.000 0.493 186 G N 0.074 108.838 108.800 -0.059 0.000 2.176 186 G HA2 -0.324 3.636 3.960 0.000 0.000 0.253 186 G HA3 -0.324 3.636 3.960 0.000 0.000 0.253 186 G C 0.570 175.437 174.900 -0.056 0.000 0.979 186 G CA 1.233 46.287 45.100 -0.075 0.000 0.641 186 G HN 1.927 nan 8.290 nan 0.000 0.530 187 Y N -0.604 119.738 120.300 0.071 0.000 2.483 187 Y HA 0.304 4.854 4.550 0.000 0.000 0.291 187 Y C 1.559 177.471 175.900 0.020 0.000 1.143 187 Y CA 0.925 59.056 58.100 0.052 0.000 1.289 187 Y CB -0.074 38.439 38.460 0.089 0.000 0.983 187 Y HN 0.162 nan 8.280 nan 0.000 0.556 188 D N 0.156 120.361 120.400 -0.324 0.000 2.340 188 D HA 0.206 4.846 4.640 0.000 0.000 0.217 188 D C 1.217 177.446 176.300 -0.118 0.000 1.081 188 D CA 0.574 54.466 54.000 -0.181 0.000 0.842 188 D CB 0.262 40.869 40.800 -0.321 0.000 0.934 188 D HN 0.486 nan 8.370 nan 0.000 0.511 189 G N -0.515 108.219 108.800 -0.109 0.000 4.250 189 G HA2 0.349 4.309 3.960 0.000 0.000 0.295 189 G HA3 0.349 4.309 3.960 0.000 0.000 0.295 189 G C 1.215 176.059 174.900 -0.093 0.000 1.081 189 G CA 0.294 45.340 45.100 -0.089 0.000 0.854 189 G HN 0.136 nan 8.290 nan 0.000 0.524 190 A N 0.738 123.504 122.820 -0.090 0.000 2.024 190 A HA 0.206 4.526 4.320 0.000 0.000 0.220 190 A C 2.676 180.179 177.584 -0.136 0.000 1.164 190 A CA 2.102 54.064 52.037 -0.126 0.000 0.643 190 A CB -0.305 18.634 19.000 -0.102 0.000 0.806 190 A HN 0.946 nan 8.150 nan 0.000 0.451 191 A N -0.086 122.672 122.820 -0.104 0.000 2.032 191 A HA -0.165 4.155 4.320 0.000 0.000 0.221 191 A C 2.048 179.558 177.584 -0.123 0.000 1.165 191 A CA 1.438 53.414 52.037 -0.102 0.000 0.645 191 A CB -0.629 18.324 19.000 -0.078 0.000 0.807 191 A HN 0.646 nan 8.150 nan 0.000 0.453 192 I N -0.669 119.819 120.570 -0.136 0.000 2.530 192 I HA -0.235 3.935 4.170 0.000 0.000 0.257 192 I C 1.908 177.919 176.117 -0.177 0.000 1.179 192 I CA 1.060 62.264 61.300 -0.160 0.000 1.440 192 I CB -0.020 37.879 38.000 -0.168 0.000 1.087 192 I HN 0.365 nan 8.210 nan 0.000 0.440 193 L N 1.035 122.141 121.223 -0.195 0.000 2.179 193 L HA -0.116 4.224 4.340 0.000 0.000 0.208 193 L C 1.539 178.304 176.870 -0.174 0.000 1.096 193 L CA 1.075 55.784 54.840 -0.218 0.000 0.779 193 L CB -0.445 41.420 42.059 -0.322 0.000 0.922 193 L HN 0.461 nan 8.230 nan 0.000 0.443 194 N N -1.551 117.060 118.700 -0.149 0.000 2.197 194 N HA 0.023 4.763 4.740 0.000 0.000 0.228 194 N C 0.123 175.569 175.510 -0.107 0.000 1.212 194 N CA 0.240 53.215 53.050 -0.126 0.000 0.883 194 N CB 0.198 38.618 38.487 -0.111 0.000 1.107 194 N HN 0.175 nan 8.380 nan 0.000 0.519 195 T N -3.834 110.655 114.554 -0.109 0.000 2.838 195 T HA 0.372 4.722 4.350 0.000 0.000 0.292 195 T C -0.609 174.032 174.700 -0.099 0.000 1.113 195 T CA -0.627 61.418 62.100 -0.091 0.000 1.008 195 T CB 1.623 70.444 68.868 -0.079 0.000 1.259 195 T HN -0.186 nan 8.240 nan 0.000 0.520 196 D N 0.489 120.839 120.400 -0.083 0.000 2.325 196 D HA 0.206 4.846 4.640 0.000 0.000 0.234 196 D C 0.428 176.674 176.300 -0.090 0.000 1.122 196 D CA 0.104 54.053 54.000 -0.086 0.000 0.850 196 D CB 0.430 41.190 40.800 -0.065 0.000 0.921 196 D HN 0.291 nan 8.370 nan 0.000 0.513 197 V N 0.538 120.397 119.914 -0.092 0.000 2.743 197 V HA 0.217 4.337 4.120 0.000 0.000 0.301 197 V C 0.100 176.126 176.094 -0.113 0.000 1.057 197 V CA 0.054 62.302 62.300 -0.086 0.000 1.006 197 V CB 1.906 33.687 31.823 -0.070 0.000 1.024 197 V HN -0.033 nan 8.190 nan 0.000 0.473 198 T N 6.963 121.456 114.554 -0.102 0.000 3.060 198 T HA 0.400 4.750 4.350 0.000 0.000 0.367 198 T C -2.547 172.120 174.700 -0.055 0.000 1.229 198 T CA -0.724 61.304 62.100 -0.119 0.000 1.104 198 T CB 0.854 69.642 68.868 -0.134 0.000 1.083 198 T HN 0.555 nan 8.240 nan 0.000 0.524 199 P HA 0.163 nan 4.420 nan 0.000 0.266 199 P C 1.159 178.451 177.300 -0.012 0.000 1.195 199 P CA -0.103 62.974 63.100 -0.039 0.000 0.768 199 P CB 0.556 32.223 31.700 -0.055 0.000 0.838 200 T N 0.542 115.084 114.554 -0.020 0.000 2.737 200 T HA -0.143 4.207 4.350 0.000 0.000 0.269 200 T C 1.476 176.155 174.700 -0.035 0.000 1.040 200 T CA 2.124 64.213 62.100 -0.018 0.000 1.142 200 T CB -0.449 68.403 68.868 -0.026 0.000 0.861 200 T HN 0.599 nan 8.240 nan 0.000 0.456 201 S N 0.541 116.202 115.700 -0.065 0.000 2.575 201 S HA 0.528 4.998 4.470 0.000 0.000 0.215 201 S C 0.855 175.391 174.600 -0.107 0.000 0.966 201 S CA -0.239 57.895 58.200 -0.109 0.000 0.911 201 S CB -0.022 63.072 63.200 -0.176 0.000 0.780 201 S HN 0.509 nan 8.310 nan 0.000 0.514 202 A N 2.449 125.244 122.820 -0.040 0.000 2.462 202 A HA 0.529 4.849 4.320 0.000 0.000 0.243 202 A C 0.133 177.710 177.584 -0.012 0.000 1.076 202 A CA -0.269 51.771 52.037 0.005 0.000 0.773 202 A CB -0.055 18.993 19.000 0.080 0.000 1.010 202 A HN 0.400 nan 8.150 nan 0.000 0.493 203 I N 3.423 123.940 120.570 -0.088 0.000 2.312 203 I HA 0.472 4.642 4.170 0.000 0.000 0.290 203 I C -0.430 175.606 176.117 -0.135 0.000 1.008 203 I CA 0.099 61.216 61.300 -0.306 0.000 1.226 203 I CB -0.039 37.594 38.000 -0.612 0.000 1.371 203 I HN 0.758 nan 8.210 nan 0.000 0.468 204 Y N 4.313 124.504 120.300 -0.181 0.000 2.713 204 Y HA 0.767 5.317 4.550 0.000 0.000 0.335 204 Y C -1.678 174.173 175.900 -0.081 0.000 1.222 204 Y CA -1.318 56.723 58.100 -0.099 0.000 1.061 204 Y CB 1.153 39.567 38.460 -0.077 0.000 1.314 204 Y HN 0.043 nan 8.280 nan 0.000 0.453 205 V N 2.192 122.165 119.914 0.098 0.000 2.577 205 V HA 0.336 4.456 4.120 0.000 0.000 0.303 205 V C -1.276 174.888 176.094 0.117 0.000 1.042 205 V CA -0.770 61.541 62.300 0.018 0.000 0.872 205 V CB 1.706 33.516 31.823 -0.022 0.000 0.998 205 V HN 0.780 nan 8.190 nan 0.000 0.423 206 D N 3.151 123.620 120.400 0.115 0.000 2.249 206 D HA 0.367 5.007 4.640 0.000 0.000 0.246 206 D C -0.150 176.153 176.300 0.006 0.000 1.114 206 D CA -0.027 54.013 54.000 0.066 0.000 0.854 206 D CB 2.279 43.135 40.800 0.092 0.000 1.132 206 D HN 0.239 nan 8.370 nan 0.000 0.461 207 V N 3.115 123.013 119.914 -0.026 0.000 2.614 207 V HA -0.015 4.105 4.120 0.000 0.000 0.291 207 V C 0.742 176.850 176.094 0.022 0.000 1.049 207 V CA -0.592 61.720 62.300 0.021 0.000 1.038 207 V CB 1.031 32.849 31.823 -0.008 0.000 0.980 207 V HN 0.480 nan 8.190 nan 0.000 0.481 208 D N 4.581 125.040 120.400 0.099 0.000 2.671 208 D HA -0.008 4.632 4.640 0.000 0.000 0.228 208 D C 1.107 177.223 176.300 -0.307 0.000 1.102 208 D CA -0.185 53.818 54.000 0.005 0.000 1.044 208 D CB 0.763 41.654 40.800 0.153 0.000 1.113 208 D HN 0.211 nan 8.370 nan 0.000 0.480 209 V N 1.847 121.517 119.914 -0.407 0.000 2.546 209 V HA -0.282 3.838 4.120 0.000 0.000 0.254 209 V C 2.501 178.164 176.094 -0.719 0.000 1.076 209 V CA 2.456 64.289 62.300 -0.779 0.000 1.087 209 V CB -0.730 30.973 31.823 -0.201 0.000 0.674 209 V HN 0.676 nan 8.190 nan 0.000 0.470 210 T N -2.772 111.559 114.554 -0.372 0.000 3.148 210 T HA 0.009 4.359 4.350 0.000 0.000 0.253 210 T C 1.308 175.885 174.700 -0.205 0.000 1.134 210 T CA 0.326 62.287 62.100 -0.232 0.000 1.051 210 T CB -0.211 68.580 68.868 -0.128 0.000 0.959 210 T HN 0.474 nan 8.240 nan 0.000 0.525 211 R N 0.168 120.503 120.500 -0.276 0.000 2.652 211 R HA 0.347 4.687 4.340 0.000 0.000 0.372 211 R C -0.860 175.462 176.300 0.035 0.000 1.104 211 R CA -0.520 55.503 56.100 -0.129 0.000 1.072 211 R CB 0.180 30.397 30.300 -0.137 0.000 1.367 211 R HN 0.262 nan 8.270 nan 0.000 0.577 212 F N 1.574 121.575 119.950 0.084 0.000 2.406 212 F HA 0.012 4.539 4.527 0.000 0.000 0.327 212 F C 1.952 177.821 175.800 0.114 0.000 1.153 212 F CA -1.439 56.658 58.000 0.161 0.000 1.218 212 F CB 0.520 39.674 39.000 0.256 0.000 1.215 212 F HN 0.102 nan 8.300 nan 0.000 0.570 213 D N -0.000 120.617 120.400 0.362 0.000 2.269 213 D HA -0.091 4.550 4.640 0.000 0.000 0.208 213 D C 0.062 176.416 176.300 0.089 0.000 0.963 213 D CA 1.073 55.182 54.000 0.182 0.000 0.864 213 D CB 0.297 41.190 40.800 0.156 0.000 0.936 213 D HN 0.400 nan 8.370 nan 0.000 0.505 214 K N -0.918 119.518 120.400 0.060 0.000 2.395 214 K HA 0.624 4.944 4.320 0.000 0.000 0.245 214 K C 0.341 176.831 176.600 -0.182 0.000 1.017 214 K CA -0.453 55.730 56.287 -0.173 0.000 0.852 214 K CB 2.214 34.400 32.500 -0.523 0.000 1.311 214 K HN -0.115 nan 8.250 nan 0.000 0.452 215 A N 0.730 123.422 122.820 -0.214 0.000 1.930 215 A HA 0.036 4.356 4.320 0.000 0.000 0.215 215 A C -0.332 176.893 177.584 -0.598 0.000 1.176 215 A CA 0.876 52.738 52.037 -0.291 0.000 0.632 215 A CB -0.118 18.814 19.000 -0.113 0.000 0.819 215 A HN 0.622 nan 8.150 nan 0.000 0.445 216 W N -3.193 117.888 121.300 -0.365 0.000 3.031 216 W HA 0.649 5.309 4.660 0.000 0.000 0.337 216 W C -1.310 174.745 176.519 -0.774 0.000 1.187 216 W CA -0.540 56.553 57.345 -0.420 0.000 1.166 216 W CB 0.958 30.257 29.460 -0.268 0.000 1.437 216 W HN 0.056 nan 8.180 nan 0.000 0.551 217 Y N 0.668 120.684 120.300 -0.474 0.000 2.462 217 Y HA 0.483 5.033 4.550 0.000 0.000 0.346 217 Y C 0.362 176.008 175.900 -0.423 0.000 0.976 217 Y CA -1.071 56.694 58.100 -0.558 0.000 1.044 217 Y CB 2.341 40.238 38.460 -0.939 0.000 1.230 217 Y HN 0.219 nan 8.280 nan 0.000 0.455 218 S N 1.018 116.789 115.700 0.119 0.000 2.565 218 S HA 0.305 4.775 4.470 0.000 0.000 0.274 218 S C -0.224 174.726 174.600 0.583 0.000 1.309 218 S CA -0.493 57.893 58.200 0.310 0.000 1.043 218 S CB 0.277 63.687 63.200 0.350 0.000 0.939 218 S HN 0.647 nan 8.310 nan 0.000 0.504 219 T N 5.044 119.900 114.554 0.503 0.000 2.901 219 T HA 0.430 4.780 4.350 0.000 0.000 0.301 219 T C -0.122 174.693 174.700 0.191 0.000 1.012 219 T CA 0.024 62.369 62.100 0.408 0.000 1.135 219 T CB 0.040 69.068 68.868 0.268 0.000 0.936 219 T HN 0.609 nan 8.240 nan 0.000 0.539 220 I N 1.278 121.875 120.570 0.045 0.000 2.752 220 I HA 0.585 4.755 4.170 0.000 0.000 0.295 220 I C 0.340 176.394 176.117 -0.106 0.000 1.219 220 I CA -0.825 60.393 61.300 -0.135 0.000 1.030 220 I CB 1.641 39.328 38.000 -0.522 0.000 1.259 220 I HN 0.742 nan 8.210 nan 0.000 0.423 221 G N 3.339 112.089 108.800 -0.084 0.000 2.544 221 G HA2 0.189 4.149 3.960 0.000 0.000 0.242 221 G HA3 0.189 4.149 3.960 0.000 0.000 0.242 221 G C 0.642 175.521 174.900 -0.035 0.000 1.247 221 G CA 0.096 45.158 45.100 -0.063 0.000 0.840 221 G HN 0.740 nan 8.290 nan 0.000 0.578 222 T N 1.898 116.428 114.554 -0.040 0.000 2.699 222 T HA -0.209 4.141 4.350 0.000 0.000 0.268 222 T C 2.759 177.507 174.700 0.080 0.000 1.036 222 T CA 2.256 64.358 62.100 0.002 0.000 1.147 222 T CB -0.239 68.610 68.868 -0.032 0.000 0.862 222 T HN 0.664 nan 8.240 nan 0.000 0.446 223 A N 0.777 123.619 122.820 0.037 0.000 1.968 223 A HA 0.307 4.627 4.320 0.000 0.000 0.217 223 A C 2.569 180.175 177.584 0.036 0.000 1.169 223 A CA 1.618 53.677 52.037 0.036 0.000 0.638 223 A CB -0.848 18.158 19.000 0.011 0.000 0.812 223 A HN 0.508 nan 8.150 nan 0.000 0.446 224 A N -1.083 121.751 122.820 0.023 0.000 1.930 224 A HA 0.004 4.324 4.320 0.000 0.000 0.217 224 A C 1.995 179.588 177.584 0.016 0.000 1.175 224 A CA 1.456 53.492 52.037 -0.002 0.000 0.627 224 A CB -0.689 18.286 19.000 -0.042 0.000 0.815 224 A HN 0.611 nan 8.150 nan 0.000 0.443 225 F N 1.175 121.055 119.950 -0.116 0.000 2.095 225 F HA -0.127 4.400 4.527 0.000 0.000 0.298 225 F C 2.543 178.326 175.800 -0.027 0.000 1.104 225 F CA 1.324 59.269 58.000 -0.093 0.000 1.232 225 F CB -0.525 38.430 39.000 -0.075 0.000 0.987 225 F HN 0.246 nan 8.300 nan 0.000 0.475 226 A N 0.262 123.129 122.820 0.079 0.000 1.986 226 A HA -0.124 4.196 4.320 0.000 0.000 0.220 226 A C 2.249 179.784 177.584 -0.081 0.000 1.171 226 A CA 1.780 53.809 52.037 -0.013 0.000 0.640 226 A CB -1.556 17.477 19.000 0.055 0.000 0.811 226 A HN 0.515 nan 8.150 nan 0.000 0.451 227 A N -1.036 121.749 122.820 -0.058 0.000 2.235 227 A HA 0.422 4.742 4.320 0.000 0.000 0.208 227 A C 0.913 178.460 177.584 -0.063 0.000 1.172 227 A CA -0.010 51.999 52.037 -0.047 0.000 0.786 227 A CB -0.363 18.625 19.000 -0.021 0.000 0.804 227 A HN 0.452 nan 8.150 nan 0.000 0.479 228 L N 0.300 121.450 121.223 -0.122 0.000 2.439 228 L HA 0.307 4.647 4.340 0.000 0.000 0.259 228 L C 1.086 177.892 176.870 -0.107 0.000 1.129 228 L CA -0.606 54.176 54.840 -0.096 0.000 0.803 228 L CB 0.899 42.890 42.059 -0.113 0.000 1.161 228 L HN 0.315 nan 8.230 nan 0.000 0.462 229 T N -2.001 112.533 114.554 -0.033 0.000 2.813 229 T HA 0.260 4.610 4.350 0.000 0.000 0.297 229 T C 1.148 175.774 174.700 -0.124 0.000 1.036 229 T CA -0.143 61.941 62.100 -0.027 0.000 1.044 229 T CB 1.328 70.263 68.868 0.112 0.000 0.993 229 T HN 0.659 nan 8.240 nan 0.000 0.535 230 A N 0.783 123.447 122.820 -0.259 0.000 1.940 230 A HA 0.023 4.343 4.320 0.000 0.000 0.219 230 A C 1.868 179.234 177.584 -0.363 0.000 1.176 230 A CA 1.330 53.135 52.037 -0.387 0.000 0.631 230 A CB -1.168 17.494 19.000 -0.564 0.000 0.814 230 A HN 0.807 nan 8.150 nan 0.000 0.446 231 F N 0.437 120.395 119.950 0.013 0.000 2.186 231 F HA -0.102 4.425 4.527 0.000 0.000 0.299 231 F C 2.000 177.822 175.800 0.037 0.000 1.090 231 F CA 1.377 59.394 58.000 0.028 0.000 1.307 231 F CB -0.474 38.539 39.000 0.022 0.000 1.019 231 F HN 0.179 nan 8.300 nan 0.000 0.489 232 D N -0.337 120.174 120.400 0.185 0.000 2.194 232 D HA -0.106 4.534 4.640 0.000 0.000 0.204 232 D C 2.158 178.588 176.300 0.217 0.000 0.964 232 D CA 0.777 54.882 54.000 0.175 0.000 0.846 232 D CB -0.382 40.524 40.800 0.177 0.000 0.962 232 D HN 0.380 nan 8.370 nan 0.000 0.490 233 Q N 0.313 120.157 119.800 0.074 0.000 2.119 233 Q HA -0.087 4.253 4.340 0.000 0.000 0.201 233 Q C 1.659 177.852 176.000 0.321 0.000 0.972 233 Q CA 0.653 56.488 55.803 0.054 0.000 0.847 233 Q CB -0.015 28.474 28.738 -0.415 0.000 0.903 233 Q HN 0.208 nan 8.270 nan 0.000 0.433 234 N N 1.265 120.073 118.700 0.180 0.000 2.272 234 N HA -0.199 4.541 4.740 0.000 0.000 0.185 234 N C 1.720 177.344 175.510 0.190 0.000 1.014 234 N CA 1.468 54.630 53.050 0.187 0.000 0.870 234 N CB -0.176 38.401 38.487 0.150 0.000 0.975 234 N HN 0.521 nan 8.380 nan 0.000 0.433 235 Q N -0.962 118.890 119.800 0.086 0.000 2.297 235 Q HA -0.011 4.329 4.340 0.000 0.000 0.204 235 Q C 0.734 176.673 176.000 -0.101 0.000 0.962 235 Q CA 1.049 56.784 55.803 -0.115 0.000 0.879 235 Q CB -0.189 28.323 28.738 -0.376 0.000 0.947 235 Q HN 0.271 nan 8.270 nan 0.000 0.462 236 F N 0.014 120.179 119.950 0.358 0.000 2.720 236 F HA 0.284 4.811 4.527 0.000 0.000 0.301 236 F C 0.512 176.488 175.800 0.294 0.000 1.103 236 F CA -0.657 57.584 58.000 0.400 0.000 1.291 236 F CB 1.007 40.269 39.000 0.437 0.000 1.086 236 F HN 0.134 nan 8.300 nan 0.000 0.592 237 C N 3.412 122.931 119.300 0.364 0.000 2.364 237 C HA 0.481 4.941 4.460 0.000 0.000 0.324 237 C C -1.410 173.465 174.990 -0.191 0.000 1.234 237 C CA -1.791 57.263 59.018 0.061 0.000 1.417 237 C CB 1.012 28.907 27.740 0.259 0.000 2.101 237 C HN 0.104 nan 8.230 nan 0.000 0.466 238 P HA 0.172 nan 4.420 nan 0.000 0.234 238 P C 0.298 177.326 177.300 -0.453 0.000 1.175 238 P CA 0.550 63.203 63.100 -0.746 0.000 0.801 238 P CB 0.381 31.058 31.700 -1.704 0.000 0.891 239 C N -1.652 117.431 119.300 -0.362 0.000 3.307 239 C HA 0.642 5.102 4.460 0.000 0.000 0.333 239 C C -1.381 173.475 174.990 -0.224 0.000 1.291 239 C CA -0.004 58.836 59.018 -0.297 0.000 1.273 239 C CB 1.276 28.879 27.740 -0.228 0.000 1.580 239 C HN 0.078 nan 8.230 nan 0.000 0.481 240 T N 2.400 116.788 114.554 -0.277 0.000 2.916 240 T HA 0.564 4.914 4.350 0.000 0.000 0.298 240 T C -1.106 173.376 174.700 -0.363 0.000 1.031 240 T CA -0.338 61.608 62.100 -0.257 0.000 0.993 240 T CB 1.659 70.392 68.868 -0.225 0.000 1.045 240 T HN 0.852 nan 8.240 nan 0.000 0.454 241 V N 4.501 124.229 119.914 -0.310 0.000 2.483 241 V HA 0.535 4.655 4.120 0.000 0.000 0.295 241 V C -1.029 174.873 176.094 -0.321 0.000 1.035 241 V CA -0.494 61.663 62.300 -0.238 0.000 0.896 241 V CB 1.144 32.925 31.823 -0.070 0.000 0.986 241 V HN 0.882 nan 8.190 nan 0.000 0.447 242 H N 6.398 125.492 119.070 0.040 0.000 2.489 242 H HA 0.533 5.089 4.556 0.000 0.000 0.343 242 H C -1.135 174.227 175.328 0.056 0.000 1.086 242 H CA -0.444 55.633 56.048 0.050 0.000 1.198 242 H CB 1.954 31.749 29.762 0.055 0.000 1.490 242 H HN 0.494 nan 8.280 nan 0.000 0.504 243 I N 2.024 122.685 120.570 0.153 0.000 2.411 243 I HA 0.390 4.560 4.170 0.000 0.000 0.284 243 I C 0.647 176.773 176.117 0.015 0.000 1.012 243 I CA -0.198 61.161 61.300 0.098 0.000 1.119 243 I CB 2.000 40.072 38.000 0.119 0.000 1.261 243 I HN 0.625 nan 8.210 nan 0.000 0.448 244 G N 3.239 112.024 108.800 -0.025 0.000 2.537 244 G HA2 0.861 4.821 3.960 0.000 0.000 0.308 244 G HA3 0.861 4.821 3.960 0.000 0.000 0.308 244 G C -1.071 173.734 174.900 -0.158 0.000 1.237 244 G CA -0.574 44.419 45.100 -0.179 0.000 0.968 244 G HN 0.626 nan 8.290 nan 0.000 0.481 245 S N -0.576 114.983 115.700 -0.234 0.000 2.596 245 S HA 0.850 5.320 4.470 0.000 0.000 0.270 245 S C -1.539 173.039 174.600 -0.037 0.000 1.155 245 S CA -0.550 57.580 58.200 -0.117 0.000 0.827 245 S CB 2.620 65.754 63.200 -0.110 0.000 1.130 245 S HN 1.121 nan 8.310 nan 0.000 0.467 246 D N -2.114 118.291 120.400 0.008 0.000 2.725 246 D HA 0.571 5.211 4.640 0.000 0.000 0.292 246 D C 0.602 176.915 176.300 0.021 0.000 1.288 246 D CA -0.158 53.873 54.000 0.052 0.000 0.784 246 D CB 0.228 41.108 40.800 0.134 0.000 1.308 246 D HN 1.737 nan 8.370 nan 0.000 0.429 247 G N -1.321 107.496 108.800 0.027 0.000 2.148 247 G HA2 0.058 4.018 3.960 0.000 0.000 0.254 247 G HA3 0.058 4.018 3.960 0.000 0.000 0.254 247 G C 0.736 175.649 174.900 0.022 0.000 0.981 247 G CA 0.545 45.657 45.100 0.020 0.000 0.670 247 G HN 1.029 nan 8.290 nan 0.000 0.528 248 G N 0.231 109.044 108.800 0.021 0.000 2.683 248 G HA2 0.578 4.538 3.960 0.000 0.000 0.260 248 G HA3 0.578 4.538 3.960 0.000 0.000 0.260 248 G C -1.273 173.643 174.900 0.026 0.000 1.238 248 G CA -0.133 44.982 45.100 0.026 0.000 0.934 248 G HN 0.361 nan 8.290 nan 0.000 0.534 249 P HA 0.230 nan 4.420 nan 0.000 0.276 249 P C 0.782 178.093 177.300 0.018 0.000 1.261 249 P CA 0.322 63.436 63.100 0.023 0.000 0.800 249 P CB 1.258 32.973 31.700 0.025 0.000 1.066 250 A N 1.252 124.081 122.820 0.015 0.000 1.917 250 A HA -0.080 4.240 4.320 0.000 0.000 0.219 250 A C 1.101 178.692 177.584 0.012 0.000 1.182 250 A CA 1.643 53.688 52.037 0.013 0.000 0.633 250 A CB -1.159 17.848 19.000 0.010 0.000 0.819 250 A HN 0.415 nan 8.150 nan 0.000 0.448 251 V N 0.562 120.484 119.914 0.012 0.000 2.318 251 V HA 0.534 4.654 4.120 0.000 0.000 0.271 251 V C 0.665 176.768 176.094 0.015 0.000 1.030 251 V CA -0.703 61.604 62.300 0.012 0.000 0.844 251 V CB 0.240 32.069 31.823 0.010 0.000 1.015 251 V HN 0.577 nan 8.190 nan 0.000 0.460 252 A N 5.369 128.197 122.820 0.014 0.000 2.555 252 A HA 0.435 4.755 4.320 0.000 0.000 0.233 252 A C -0.101 177.495 177.584 0.020 0.000 1.060 252 A CA 0.263 52.309 52.037 0.016 0.000 0.759 252 A CB 0.206 19.212 19.000 0.011 0.000 0.995 252 A HN 0.746 nan 8.150 nan 0.000 0.506 253 V N 4.361 124.292 119.914 0.028 0.000 2.588 253 V HA 0.356 4.476 4.120 0.000 0.000 0.304 253 V C -2.518 173.602 176.094 0.044 0.000 1.042 253 V CA -1.625 60.697 62.300 0.036 0.000 0.877 253 V CB 2.047 33.898 31.823 0.047 0.000 0.996 253 V HN 0.766 nan 8.190 nan 0.000 0.425 254 P HA 0.135 nan 4.420 nan 0.000 0.265 254 P C -1.927 175.418 177.300 0.075 0.000 1.222 254 P CA -0.852 62.275 63.100 0.044 0.000 0.767 254 P CB 0.522 32.239 31.700 0.030 0.000 0.801 255 P HA 0.039 nan 4.420 nan 0.000 0.216 255 P C 0.468 177.889 177.300 0.201 0.000 1.156 255 P CA 1.255 64.465 63.100 0.182 0.000 0.855 255 P CB 0.412 32.241 31.700 0.216 0.000 0.786 256 G N -1.173 107.697 108.800 0.116 0.000 2.340 256 G HA2 0.329 4.289 3.960 0.000 0.000 0.299 256 G HA3 0.329 4.289 3.960 0.000 0.000 0.299 256 G C -2.190 172.640 174.900 -0.117 0.000 1.291 256 G CA -0.518 44.519 45.100 -0.106 0.000 0.841 256 G HN -0.044 nan 8.290 nan 0.000 0.500 257 D N -0.613 119.665 120.400 -0.204 0.000 2.450 257 D HA 0.620 5.260 4.640 0.000 0.000 0.238 257 D C -0.503 175.777 176.300 -0.033 0.000 1.020 257 D CA -0.358 53.587 54.000 -0.093 0.000 1.010 257 D CB 2.208 42.963 40.800 -0.075 0.000 1.342 257 D HN 0.181 nan 8.370 nan 0.000 0.530 258 I N 1.211 121.754 120.570 -0.044 0.000 2.406 258 I HA 0.364 4.534 4.170 0.000 0.000 0.290 258 I C -0.633 175.430 176.117 -0.090 0.000 0.999 258 I CA -0.430 60.911 61.300 0.068 0.000 1.124 258 I CB 0.580 38.622 38.000 0.070 0.000 1.289 258 I HN 0.185 nan 8.210 nan 0.000 0.441 259 F N 5.609 125.559 119.950 0.001 0.000 2.538 259 F HA 0.587 5.114 4.527 0.000 0.000 0.325 259 F C -0.229 175.713 175.800 0.237 0.000 1.066 259 F CA -0.635 57.364 58.000 -0.002 0.000 0.946 259 F CB 1.711 40.703 39.000 -0.014 0.000 1.199 259 F HN 0.104 nan 8.300 nan 0.000 0.473 260 F N 1.564 121.628 119.950 0.190 0.000 2.482 260 F HA 0.445 4.972 4.527 0.000 0.000 0.331 260 F C -0.152 175.717 175.800 0.117 0.000 1.115 260 F CA -1.682 56.403 58.000 0.142 0.000 0.955 260 F CB 1.982 41.095 39.000 0.187 0.000 1.136 260 F HN 0.240 nan 8.300 nan 0.000 0.452 261 K N 4.839 125.348 120.400 0.183 0.000 2.394 261 K HA 0.473 4.793 4.320 0.000 0.000 0.260 261 K C -1.705 174.868 176.600 -0.045 0.000 0.967 261 K CA -0.408 55.843 56.287 -0.060 0.000 0.855 261 K CB 1.135 33.579 32.500 -0.094 0.000 1.101 261 K HN 0.607 nan 8.250 nan 0.000 0.433 262 Y N -0.128 120.214 120.300 0.069 0.000 2.605 262 Y HA 0.714 5.264 4.550 0.000 0.000 0.343 262 Y C -1.235 174.762 175.900 0.162 0.000 1.036 262 Y CA -1.363 56.795 58.100 0.097 0.000 1.065 262 Y CB 1.246 39.827 38.460 0.202 0.000 1.288 262 Y HN -0.001 nan 8.280 nan 0.000 0.481 263 V N 3.635 123.809 119.914 0.433 0.000 2.482 263 V HA 0.451 4.571 4.120 0.000 0.000 0.295 263 V C -0.839 175.535 176.094 0.466 0.000 1.026 263 V CA -0.658 61.854 62.300 0.353 0.000 0.856 263 V CB 1.462 33.401 31.823 0.193 0.000 1.001 263 V HN 0.859 nan 8.190 nan 0.000 0.424 264 I N 3.184 124.020 120.570 0.443 0.000 2.569 264 I HA 0.606 4.776 4.170 0.000 0.000 0.296 264 I C -0.444 175.793 176.117 0.200 0.000 1.028 264 I CA -0.420 61.073 61.300 0.323 0.000 1.082 264 I CB 2.356 40.443 38.000 0.145 0.000 1.264 264 I HN 0.761 nan 8.210 nan 0.000 0.429 265 E N 7.317 127.629 120.200 0.188 0.000 2.133 265 E HA 0.508 4.858 4.350 0.000 0.000 0.274 265 E C -1.783 174.953 176.600 0.227 0.000 0.930 265 E CA -0.649 55.862 56.400 0.185 0.000 0.770 265 E CB 1.384 31.214 29.700 0.217 0.000 1.104 265 E HN 0.537 nan 8.360 nan 0.000 0.403 266 L N 6.346 127.582 121.223 0.023 0.000 2.329 266 L HA 0.619 4.959 4.340 0.000 0.000 0.279 266 L C -0.121 176.622 176.870 -0.211 0.000 1.014 266 L CA -0.806 53.932 54.840 -0.171 0.000 0.814 266 L CB 1.346 42.957 42.059 -0.747 0.000 1.257 266 L HN 0.552 nan 8.230 nan 0.000 0.424 267 I N -1.387 119.153 120.570 -0.049 0.000 3.074 267 I HA 0.571 4.741 4.170 0.000 0.000 0.310 267 I C -1.129 175.077 176.117 0.149 0.000 1.153 267 I CA -0.920 60.370 61.300 -0.018 0.000 0.993 267 I CB 2.185 39.998 38.000 -0.311 0.000 1.237 267 I HN 0.675 nan 8.210 nan 0.000 0.443 268 E N 0.468 120.732 120.200 0.105 0.000 2.613 268 E HA -0.122 4.228 4.350 0.000 0.000 0.161 268 E C -2.450 174.197 176.600 0.078 0.000 1.664 268 E CA -0.230 56.206 56.400 0.060 0.000 0.661 268 E CB -1.463 28.218 29.700 -0.032 0.000 1.098 268 E HN 0.514 nan 8.360 nan 0.000 0.364 269 P HA 0.120 nan 4.420 nan 0.000 0.267 269 P C -0.202 176.994 177.300 -0.174 0.000 1.195 269 P CA 0.410 63.344 63.100 -0.276 0.000 0.773 269 P CB 0.556 32.119 31.700 -0.229 0.000 0.837 270 I N 0.858 121.299 120.570 -0.215 0.000 2.842 270 I HA 0.225 4.395 4.170 0.000 0.000 0.297 270 I C -0.850 175.193 176.117 -0.123 0.000 1.380 270 I CA -0.978 60.252 61.300 -0.118 0.000 1.018 270 I CB 1.890 39.855 38.000 -0.058 0.000 1.311 270 I HN 0.235 nan 8.210 nan 0.000 0.439 271 N N 8.255 126.905 118.700 -0.084 0.000 2.468 271 N HA 0.133 4.873 4.740 0.000 0.000 0.265 271 N C -1.849 173.624 175.510 -0.062 0.000 1.199 271 N CA -0.980 52.026 53.050 -0.074 0.000 0.928 271 N CB 1.486 39.941 38.487 -0.052 0.000 1.059 271 N HN 0.399 nan 8.380 nan 0.000 0.467 272 P HA -0.139 nan 4.420 nan 0.000 0.217 272 P C 1.024 178.302 177.300 -0.036 0.000 1.148 272 P CA 1.474 64.542 63.100 -0.053 0.000 0.828 272 P CB 0.104 31.769 31.700 -0.059 0.000 0.783 273 T N -0.408 114.126 114.554 -0.033 0.000 2.821 273 T HA -0.019 4.331 4.350 0.000 0.000 0.267 273 T C 1.993 176.683 174.700 -0.018 0.000 1.046 273 T CA 1.283 63.369 62.100 -0.024 0.000 1.139 273 T CB -0.559 68.295 68.868 -0.023 0.000 0.871 273 T HN 0.110 nan 8.240 nan 0.000 0.454 274 M N 0.862 120.451 119.600 -0.018 0.000 2.200 274 M HA -0.013 4.467 4.480 0.000 0.000 0.265 274 M C 2.274 178.573 176.300 -0.001 0.000 1.066 274 M CA 1.085 56.380 55.300 -0.010 0.000 1.127 274 M CB -0.240 32.352 32.600 -0.013 0.000 1.379 274 M HN 0.129 nan 8.290 nan 0.000 0.420 275 N N 0.029 118.726 118.700 -0.005 0.000 2.178 275 N HA 0.026 4.766 4.740 0.000 0.000 0.189 275 N C 0.264 175.776 175.510 0.003 0.000 1.048 275 N CA 0.907 53.962 53.050 0.009 0.000 0.855 275 N CB 0.223 38.714 38.487 0.007 0.000 1.028 275 N HN -0.021 nan 8.380 nan 0.000 0.441 276 V N 0.000 119.907 119.914 -0.012 0.000 2.409 276 V HA 0.000 4.120 4.120 0.000 0.000 0.244 276 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 276 V CB 0.000 31.805 31.823 -0.031 0.000 1.184 276 V HN 0.000 nan 8.190 nan 0.000 0.556