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 3k8g_1_B DATA FIRST_RESID 30 DATA SEQUENCE WKASVDPLGV VGSGADVYLY FPVAGNENLI SRIXXXXXXX ADIKKIVDRT DATA SEQUENCE TAVYGAFFAR SKEFRLFGSG SYPYXXXXXI FSRSDGWASX XTEHGITYYE DATA SEQUENCE SEHTDVSIPA PHFSCVIFGS SKRERMSKML SRLVNPDRPQ LPPRFEKECT DATA SEQUENCE SEGTSQTVAL YIKNGGHFIT KLLNFPQLNL PLGAMELYLT ARRNEYLYTL DATA SEQUENCE SLQLGNAKIN FPIQFLISRV LNAHIHVEGD RLIIEDGTIS AERLASVISS DATA SEQUENCE LY 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 30 W HA 0.000 nan 4.660 nan 0.000 0.303 30 W C 0.000 176.604 176.519 0.141 0.000 1.175 30 W CA 0.000 57.397 57.345 0.087 0.000 1.226 30 W CB 0.000 29.509 29.460 0.081 0.000 1.126 31 K N 1.676 121.527 120.400 -0.915 0.000 2.026 31 K HA -0.007 4.312 4.320 -0.001 0.000 0.208 31 K C 2.386 178.895 176.600 -0.152 0.000 1.048 31 K CA 2.546 58.305 56.287 -0.879 0.000 0.929 31 K CB -0.168 31.860 32.500 -0.787 0.000 0.713 31 K HN 0.183 nan 8.250 nan 0.000 0.439 32 A N 0.396 123.161 122.820 -0.092 0.000 1.874 32 A HA -0.051 4.269 4.320 -0.001 0.000 0.214 32 A C 1.564 179.182 177.584 0.056 0.000 1.189 32 A CA 1.032 53.080 52.037 0.018 0.000 0.615 32 A CB -0.181 18.816 19.000 -0.005 0.000 0.830 32 A HN 0.211 nan 8.150 nan 0.000 0.443 33 S N 0.776 116.501 115.700 0.041 0.000 4.087 33 S HA 0.433 4.903 4.470 -0.001 0.000 0.213 33 S C -0.723 173.902 174.600 0.041 0.000 1.415 33 S CA -0.368 57.856 58.200 0.040 0.000 0.893 33 S CB -0.920 62.305 63.200 0.041 0.000 1.529 33 S HN 0.163 nan 8.310 nan 0.000 0.457 34 V N 3.917 123.833 119.914 0.004 0.000 2.409 34 V HA 0.402 4.522 4.120 -0.001 0.000 0.291 34 V C -0.286 175.677 176.094 -0.218 0.000 1.020 34 V CA -1.006 61.234 62.300 -0.101 0.000 0.848 34 V CB 1.827 33.517 31.823 -0.222 0.000 0.990 34 V HN 0.560 nan 8.190 nan 0.000 0.430 35 D N 6.451 126.704 120.400 -0.246 0.000 2.329 35 D HA 0.382 5.022 4.640 -0.001 0.000 0.232 35 D C -1.792 174.191 176.300 -0.527 0.000 1.088 35 D CA -2.054 51.755 54.000 -0.318 0.000 0.835 35 D CB 2.563 43.249 40.800 -0.190 0.000 1.078 35 D HN 0.178 nan 8.370 nan 0.000 0.495 36 P HA -0.036 nan 4.420 nan 0.000 0.218 36 P C 1.630 178.580 177.300 -0.583 0.000 1.149 36 P CA 0.694 63.029 63.100 -1.274 0.000 0.817 36 P CB 0.382 30.976 31.700 -1.842 0.000 0.785 37 L N -1.270 119.757 121.223 -0.326 0.000 2.093 37 L HA -0.057 4.283 4.340 -0.001 0.000 0.208 37 L C 2.597 179.451 176.870 -0.027 0.000 1.085 37 L CA 1.654 56.469 54.840 -0.041 0.000 0.755 37 L CB -1.491 40.564 42.059 -0.006 0.000 0.904 37 L HN 0.064 nan 8.230 nan 0.000 0.435 38 G N -0.553 108.184 108.800 -0.104 0.000 2.448 38 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.219 38 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.219 38 G C 1.544 176.430 174.900 -0.023 0.000 1.127 38 G CA 0.822 45.889 45.100 -0.053 0.000 0.766 38 G HN 0.206 nan 8.290 nan 0.000 0.552 39 V N 1.122 120.983 119.914 -0.088 0.000 2.346 39 V HA -0.144 3.976 4.120 -0.001 0.000 0.244 39 V C 3.137 179.305 176.094 0.123 0.000 1.037 39 V CA 1.594 63.890 62.300 -0.006 0.000 1.029 39 V CB -0.227 31.556 31.823 -0.066 0.000 0.663 39 V HN 0.378 nan 8.190 nan 0.000 0.454 40 V N -0.765 119.257 119.914 0.179 0.000 2.594 40 V HA 0.348 4.468 4.120 -0.001 0.000 0.253 40 V C 1.039 177.351 176.094 0.364 0.000 1.069 40 V CA 1.021 63.510 62.300 0.315 0.000 1.082 40 V CB -1.379 30.688 31.823 0.407 0.000 0.680 40 V HN 0.994 nan 8.190 nan 0.000 0.469 41 G N 0.103 109.098 108.800 0.326 0.000 2.539 41 G HA2 0.184 4.144 3.960 -0.001 0.000 0.686 41 G HA3 0.184 4.144 3.960 -0.001 0.000 0.686 41 G C -0.397 174.758 174.900 0.426 0.000 1.258 41 G CA -0.229 45.063 45.100 0.321 0.000 0.846 41 G HN 1.480 nan 8.290 nan 0.000 0.647 42 S N -0.350 115.534 115.700 0.306 0.000 2.669 42 S HA 0.779 5.248 4.470 -0.001 0.000 0.270 42 S C 1.500 176.314 174.600 0.356 0.000 1.225 42 S CA 0.774 59.154 58.200 0.301 0.000 0.991 42 S CB 1.648 64.938 63.200 0.150 0.000 0.987 42 S HN 2.892 nan 8.310 nan 0.000 0.552 43 G N -0.628 108.338 108.800 0.277 0.000 2.143 43 G HA2 0.046 4.006 3.960 -0.001 0.000 0.249 43 G HA3 0.046 4.006 3.960 -0.001 0.000 0.249 43 G C 0.288 175.198 174.900 0.015 0.000 0.981 43 G CA 0.003 45.215 45.100 0.187 0.000 0.665 43 G HN 1.471 nan 8.290 nan 0.000 0.528 44 A N -0.192 122.435 122.820 -0.321 0.000 2.332 44 A HA 0.591 4.911 4.320 -0.001 0.000 0.258 44 A C 1.201 178.403 177.584 -0.637 0.000 1.087 44 A CA 0.597 51.947 52.037 -1.144 0.000 0.802 44 A CB 0.391 18.244 19.000 -1.913 0.000 1.042 44 A HN 0.215 nan 8.150 nan 0.000 0.489 45 D N -0.468 119.561 120.400 -0.619 0.000 2.234 45 D HA 0.066 4.705 4.640 -0.001 0.000 0.205 45 D C -0.114 176.009 176.300 -0.296 0.000 0.962 45 D CA 1.364 55.161 54.000 -0.339 0.000 0.855 45 D CB 0.244 40.909 40.800 -0.224 0.000 0.951 45 D HN 0.202 nan 8.370 nan 0.000 0.500 46 V N 0.764 120.461 119.914 -0.362 0.000 2.733 46 V HA 0.255 4.374 4.120 -0.001 0.000 0.306 46 V C -1.281 174.613 176.094 -0.335 0.000 1.084 46 V CA -0.887 61.273 62.300 -0.233 0.000 0.905 46 V CB 2.005 33.803 31.823 -0.041 0.000 1.010 46 V HN -0.066 nan 8.190 nan 0.000 0.424 47 Y N 4.124 124.413 120.300 -0.017 0.000 2.409 47 Y HA 0.809 5.359 4.550 -0.001 0.000 0.339 47 Y C -0.244 175.862 175.900 0.344 0.000 1.033 47 Y CA -0.724 57.440 58.100 0.107 0.000 1.094 47 Y CB 2.064 40.459 38.460 -0.108 0.000 1.210 47 Y HN 0.579 nan 8.280 nan 0.000 0.456 48 L N 3.722 125.330 121.223 0.641 0.000 2.388 48 L HA 0.608 4.948 4.340 -0.001 0.000 0.264 48 L C -2.120 175.086 176.870 0.560 0.000 0.998 48 L CA -1.018 54.157 54.840 0.559 0.000 0.817 48 L CB 1.797 44.093 42.059 0.395 0.000 1.338 48 L HN 0.575 nan 8.230 nan 0.000 0.414 49 Y N 4.455 124.823 120.300 0.114 0.000 2.386 49 Y HA 0.657 5.206 4.550 -0.001 0.000 0.334 49 Y C -2.092 173.753 175.900 -0.091 0.000 1.002 49 Y CA -1.061 56.964 58.100 -0.126 0.000 1.068 49 Y CB 1.646 39.824 38.460 -0.469 0.000 1.203 49 Y HN 0.551 nan 8.280 nan 0.000 0.443 50 F N 9.085 128.491 119.950 -0.907 0.000 2.716 50 F HA 0.525 5.052 4.527 -0.001 0.000 0.354 50 F C -2.577 172.762 175.800 -0.768 0.000 1.168 50 F CA -2.830 54.805 58.000 -0.609 0.000 1.045 50 F CB 1.616 40.442 39.000 -0.291 0.000 1.311 50 F HN 0.319 nan 8.300 nan 0.000 0.477 51 P HA 0.104 nan 4.420 nan 0.000 0.276 51 P C 0.645 177.972 177.300 0.045 0.000 1.230 51 P CA 0.090 63.066 63.100 -0.207 0.000 0.776 51 P CB 1.851 33.500 31.700 -0.086 0.000 0.888 52 V N 2.593 122.529 119.914 0.037 0.000 2.379 52 V HA -0.110 4.009 4.120 -0.001 0.000 0.245 52 V C 1.461 177.595 176.094 0.066 0.000 1.044 52 V CA 1.700 64.036 62.300 0.060 0.000 1.036 52 V CB -1.217 30.608 31.823 0.003 0.000 0.664 52 V HN 0.657 nan 8.190 nan 0.000 0.453 53 A N 0.377 123.223 122.820 0.042 0.000 2.548 53 A HA 0.420 4.740 4.320 -0.001 0.000 0.247 53 A C 1.575 179.185 177.584 0.043 0.000 1.067 53 A CA 0.769 52.826 52.037 0.034 0.000 0.757 53 A CB -0.702 18.313 19.000 0.024 0.000 0.996 53 A HN 1.422 nan 8.150 nan 0.000 0.504 54 G N 2.070 110.894 108.800 0.039 0.000 2.176 54 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.253 54 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.253 54 G C 0.350 175.294 174.900 0.074 0.000 0.979 54 G CA 0.450 45.569 45.100 0.032 0.000 0.641 54 G HN 0.812 nan 8.290 nan 0.000 0.530 55 N N 0.124 118.908 118.700 0.140 0.000 2.299 55 N HA 0.192 4.931 4.740 -0.001 0.000 0.246 55 N C 0.958 176.598 175.510 0.218 0.000 1.254 55 N CA 0.221 53.432 53.050 0.268 0.000 0.879 55 N CB 0.548 39.303 38.487 0.446 0.000 1.214 55 N HN 0.387 nan 8.380 nan 0.000 0.510 56 E N 0.524 120.792 120.200 0.114 0.000 2.455 56 E HA -0.093 4.257 4.350 -0.001 0.000 0.202 56 E C 0.939 177.565 176.600 0.044 0.000 1.045 56 E CA 0.957 57.389 56.400 0.054 0.000 0.872 56 E CB 0.122 29.838 29.700 0.027 0.000 0.792 56 E HN 0.282 nan 8.360 nan 0.000 0.542 57 N N -0.615 118.138 118.700 0.087 0.000 2.420 57 N HA 0.000 4.740 4.740 -0.001 0.000 0.185 57 N C 1.403 176.948 175.510 0.058 0.000 1.033 57 N CA 0.093 53.183 53.050 0.067 0.000 0.879 57 N CB -0.518 38.023 38.487 0.090 0.000 1.071 57 N HN 0.040 nan 8.380 nan 0.000 0.437 58 L N 2.286 123.585 121.223 0.126 0.000 2.103 58 L HA -0.147 4.192 4.340 -0.001 0.000 0.215 58 L C 1.766 178.639 176.870 0.005 0.000 1.080 58 L CA 1.420 56.321 54.840 0.101 0.000 0.764 58 L CB -0.607 41.580 42.059 0.212 0.000 0.890 58 L HN 0.164 nan 8.230 nan 0.000 0.435 59 I N -1.253 119.264 120.570 -0.089 0.000 2.142 59 I HA -0.276 3.893 4.170 -0.001 0.000 0.240 59 I C 2.641 178.644 176.117 -0.190 0.000 1.078 59 I CA 1.612 62.733 61.300 -0.299 0.000 1.343 59 I CB -1.906 35.897 38.000 -0.328 0.000 1.046 59 I HN 0.489 nan 8.210 nan 0.000 0.405 60 S N 2.021 117.654 115.700 -0.112 0.000 2.359 60 S HA -0.222 4.247 4.470 -0.001 0.000 0.224 60 S C 2.172 176.718 174.600 -0.088 0.000 1.035 60 S CA 1.238 59.384 58.200 -0.090 0.000 1.018 60 S CB -0.632 62.535 63.200 -0.054 0.000 0.876 60 S HN 0.449 nan 8.310 nan 0.000 0.448 61 R N 0.739 121.196 120.500 -0.071 0.000 2.092 61 R HA 0.219 4.559 4.340 -0.001 0.000 0.231 61 R C 1.214 177.460 176.300 -0.090 0.000 1.119 61 R CA 0.920 56.982 56.100 -0.064 0.000 0.970 61 R CB -0.652 29.623 30.300 -0.041 0.000 0.864 61 R HN 0.442 nan 8.270 nan 0.000 0.440 71 D N 0.149 120.532 120.400 -0.027 0.000 2.213 71 D HA 0.029 4.668 4.640 -0.001 0.000 0.205 71 D C 1.877 178.041 176.300 -0.228 0.000 0.961 71 D CA 0.943 54.817 54.000 -0.210 0.000 0.853 71 D CB -0.003 40.589 40.800 -0.345 0.000 0.967 71 D HN 0.304 nan 8.370 nan 0.000 0.496 72 I N 1.995 122.518 120.570 -0.078 0.000 2.248 72 I HA -0.246 3.924 4.170 -0.001 0.000 0.248 72 I C 2.351 178.413 176.117 -0.092 0.000 1.107 72 I CA 1.090 62.354 61.300 -0.060 0.000 1.373 72 I CB -0.890 37.109 38.000 -0.002 0.000 1.055 72 I HN 0.018 nan 8.210 nan 0.000 0.418 73 K N 1.704 122.048 120.400 -0.093 0.000 2.103 73 K HA -0.214 4.106 4.320 -0.001 0.000 0.207 73 K C 1.940 178.487 176.600 -0.089 0.000 1.048 73 K CA 1.502 57.735 56.287 -0.089 0.000 0.930 73 K CB 0.005 32.457 32.500 -0.080 0.000 0.716 73 K HN 0.259 nan 8.250 nan 0.000 0.444 74 K N 0.282 120.608 120.400 -0.123 0.000 2.283 74 K HA -0.005 4.314 4.320 -0.001 0.000 0.202 74 K C 2.055 178.611 176.600 -0.074 0.000 1.048 74 K CA 0.855 57.069 56.287 -0.122 0.000 0.948 74 K CB 0.019 32.407 32.500 -0.186 0.000 0.742 74 K HN 0.152 nan 8.250 nan 0.000 0.458 75 I N 0.028 120.555 120.570 -0.071 0.000 2.286 75 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 75 I C 1.862 178.048 176.117 0.116 0.000 1.104 75 I CA 0.821 62.154 61.300 0.054 0.000 1.397 75 I CB -0.058 37.928 38.000 -0.023 0.000 1.072 75 I HN -0.089 nan 8.210 nan 0.000 0.417 76 V N 0.772 120.696 119.914 0.016 0.000 2.407 76 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 76 V C 1.910 178.000 176.094 -0.007 0.000 1.055 76 V CA 1.877 64.174 62.300 -0.006 0.000 1.049 76 V CB -0.788 30.994 31.823 -0.068 0.000 0.662 76 V HN 0.428 nan 8.190 nan 0.000 0.455 77 D N 0.224 120.612 120.400 -0.020 0.000 2.265 77 D HA -0.126 4.514 4.640 -0.001 0.000 0.208 77 D C 2.007 178.288 176.300 -0.031 0.000 0.977 77 D CA 0.858 54.840 54.000 -0.029 0.000 0.871 77 D CB -0.207 40.568 40.800 -0.040 0.000 0.925 77 D HN 0.359 nan 8.370 nan 0.000 0.485 78 R N 0.106 120.595 120.500 -0.018 0.000 2.393 78 R HA 0.163 4.503 4.340 -0.001 0.000 0.244 78 R C 0.186 176.383 176.300 -0.171 0.000 0.920 78 R CA 0.052 56.088 56.100 -0.106 0.000 1.076 78 R CB 0.088 30.306 30.300 -0.137 0.000 1.119 78 R HN -0.003 nan 8.270 nan 0.000 0.524 79 T N 0.802 115.343 114.554 -0.021 0.000 2.794 79 T HA 0.168 4.517 4.350 -0.001 0.000 0.280 79 T C 1.266 175.981 174.700 0.025 0.000 0.987 79 T CA -0.272 61.855 62.100 0.045 0.000 0.993 79 T CB 2.117 71.073 68.868 0.146 0.000 0.939 79 T HN 0.221 nan 8.240 nan 0.000 0.449 80 T N 0.130 114.715 114.554 0.051 0.000 3.010 80 T HA 0.511 4.860 4.350 -0.001 0.000 0.252 80 T C 0.686 175.424 174.700 0.064 0.000 1.047 80 T CA 0.125 62.258 62.100 0.054 0.000 1.140 80 T CB 0.243 69.148 68.868 0.061 0.000 0.885 80 T HN 0.701 nan 8.240 nan 0.000 0.464 81 A N 0.440 123.328 122.820 0.112 0.000 2.549 81 A HA 0.693 5.012 4.320 -0.001 0.000 0.297 81 A C -1.367 176.267 177.584 0.083 0.000 1.061 81 A CA -0.734 51.312 52.037 0.016 0.000 0.690 81 A CB 1.990 21.025 19.000 0.060 0.000 1.287 81 A HN 0.235 nan 8.150 nan 0.000 0.402 82 V N 2.062 121.923 119.914 -0.088 0.000 2.448 82 V HA 0.472 4.591 4.120 -0.001 0.000 0.295 82 V C -1.262 174.833 176.094 0.002 0.000 1.025 82 V CA -0.340 62.000 62.300 0.068 0.000 0.859 82 V CB 0.984 32.815 31.823 0.012 0.000 0.988 82 V HN 0.765 nan 8.190 nan 0.000 0.431 83 Y N 2.209 122.742 120.300 0.388 0.000 2.377 83 Y HA 0.787 5.336 4.550 -0.000 0.000 0.339 83 Y C 0.730 176.883 175.900 0.422 0.000 1.011 83 Y CA -0.573 57.798 58.100 0.452 0.000 1.093 83 Y CB 2.308 41.036 38.460 0.448 0.000 1.201 83 Y HN 0.731 nan 8.280 nan 0.000 0.455 84 G N 0.591 109.732 108.800 0.567 0.000 2.612 84 G HA2 0.753 4.713 3.960 -0.001 0.000 0.298 84 G HA3 0.753 4.713 3.960 -0.001 0.000 0.298 84 G C -1.842 173.317 174.900 0.431 0.000 1.336 84 G CA -1.015 44.377 45.100 0.487 0.000 0.953 84 G HN 0.786 nan 8.290 nan 0.000 0.482 85 A N 0.626 123.643 122.820 0.328 0.000 2.398 85 A HA 0.716 5.036 4.320 -0.001 0.000 0.301 85 A C -1.746 175.786 177.584 -0.088 0.000 1.041 85 A CA -0.605 51.375 52.037 -0.094 0.000 0.711 85 A CB 1.528 20.427 19.000 -0.168 0.000 1.240 85 A HN 1.171 nan 8.150 nan 0.000 0.420 86 F N 2.398 122.019 119.950 -0.549 0.000 2.436 86 F HA 0.783 5.309 4.527 -0.000 0.000 0.340 86 F C -1.535 173.839 175.800 -0.711 0.000 1.113 86 F CA -1.518 56.081 58.000 -0.669 0.000 1.022 86 F CB 0.925 39.463 39.000 -0.770 0.000 1.128 86 F HN 0.407 nan 8.300 nan 0.000 0.466 87 F N 5.690 124.886 119.950 -1.258 0.000 2.403 87 F HA 0.504 5.031 4.527 -0.001 0.000 0.355 87 F C 0.886 175.960 175.800 -1.210 0.000 1.119 87 F CA -0.458 56.982 58.000 -0.934 0.000 1.007 87 F CB 1.527 40.241 39.000 -0.478 0.000 1.194 87 F HN 0.697 nan 8.300 nan 0.000 0.443 88 A N 4.135 126.452 122.820 -0.839 0.000 1.897 88 A HA -0.092 4.228 4.320 -0.001 0.000 0.215 88 A C 2.276 179.723 177.584 -0.227 0.000 1.181 88 A CA 1.113 52.839 52.037 -0.519 0.000 0.620 88 A CB -0.259 18.641 19.000 -0.166 0.000 0.821 88 A HN 0.801 nan 8.150 nan 0.000 0.443 89 R N 0.544 120.947 120.500 -0.161 0.000 2.081 89 R HA -0.090 4.249 4.340 -0.001 0.000 0.235 89 R C 2.048 178.302 176.300 -0.077 0.000 1.131 89 R CA 1.707 57.755 56.100 -0.088 0.000 0.960 89 R CB -0.432 29.830 30.300 -0.063 0.000 0.856 89 R HN 0.629 nan 8.270 nan 0.000 0.436 90 S N 0.299 115.941 115.700 -0.096 0.000 2.605 90 S HA 0.168 4.637 4.470 -0.001 0.000 0.217 90 S C 0.020 174.592 174.600 -0.048 0.000 0.958 90 S CA -0.443 57.709 58.200 -0.080 0.000 0.919 90 S CB 0.216 63.343 63.200 -0.122 0.000 0.780 90 S HN 0.054 nan 8.310 nan 0.000 0.507 91 K N 1.841 122.209 120.400 -0.053 0.000 3.689 91 K HA -0.201 4.118 4.320 -0.001 0.000 0.276 91 K C -0.326 176.399 176.600 0.209 0.000 0.932 91 K CA 1.371 57.728 56.287 0.117 0.000 0.758 91 K CB -1.764 30.836 32.500 0.165 0.000 1.500 91 K HN 0.952 nan 8.250 nan 0.000 0.448 92 E N -0.503 119.727 120.200 0.050 0.000 2.392 92 E HA 0.610 4.959 4.350 -0.001 0.000 0.279 92 E C -1.014 175.679 176.600 0.155 0.000 0.964 92 E CA -1.087 55.367 56.400 0.090 0.000 0.777 92 E CB 1.189 30.899 29.700 0.017 0.000 1.249 92 E HN -0.042 nan 8.360 nan 0.000 0.449 93 F N 0.754 120.907 119.950 0.339 0.000 2.480 93 F HA 0.543 5.070 4.527 -0.000 0.000 0.329 93 F C 0.197 176.184 175.800 0.312 0.000 1.091 93 F CA -0.703 57.535 58.000 0.396 0.000 0.972 93 F CB 2.121 41.347 39.000 0.376 0.000 1.150 93 F HN 0.248 nan 8.300 nan 0.000 0.467 94 R N 4.114 124.931 120.500 0.527 0.000 2.480 94 R HA 0.709 5.048 4.340 -0.001 0.000 0.306 94 R C -1.605 174.945 176.300 0.417 0.000 0.958 94 R CA -0.817 55.526 56.100 0.404 0.000 0.861 94 R CB 2.003 32.522 30.300 0.364 0.000 1.171 94 R HN 0.569 nan 8.270 nan 0.000 0.445 95 L N 3.254 124.687 121.223 0.349 0.000 2.386 95 L HA 0.564 4.903 4.340 -0.001 0.000 0.271 95 L C -0.977 176.109 176.870 0.360 0.000 0.993 95 L CA -0.896 54.151 54.840 0.345 0.000 0.819 95 L CB 1.842 44.039 42.059 0.230 0.000 1.294 95 L HN 0.518 nan 8.230 nan 0.000 0.414 96 F N 1.250 121.375 119.950 0.291 0.000 2.449 96 F HA 0.741 5.268 4.527 -0.001 0.000 0.342 96 F C 0.322 176.344 175.800 0.370 0.000 1.127 96 F CA -0.412 57.750 58.000 0.271 0.000 0.975 96 F CB 1.719 40.840 39.000 0.202 0.000 1.146 96 F HN 0.396 nan 8.300 nan 0.000 0.444 97 G N 3.271 112.066 108.800 -0.008 0.000 2.368 97 G HA2 0.423 4.383 3.960 -0.001 0.000 0.320 97 G HA3 0.423 4.383 3.960 -0.001 0.000 0.320 97 G C -1.376 173.677 174.900 0.255 0.000 1.158 97 G CA -0.646 44.578 45.100 0.207 0.000 0.912 97 G HN 0.660 nan 8.290 nan 0.000 0.456 98 S N 1.270 117.270 115.700 0.501 0.000 2.442 98 S HA 0.853 5.323 4.470 -0.001 0.000 0.297 98 S C 0.573 175.377 174.600 0.339 0.000 1.131 98 S CA 0.314 58.846 58.200 0.552 0.000 1.092 98 S CB 0.906 64.485 63.200 0.631 0.000 0.998 98 S HN 1.357 nan 8.310 nan 0.000 0.478 99 G N 2.444 111.373 108.800 0.215 0.000 2.604 99 G HA2 0.530 4.490 3.960 -0.001 0.000 0.242 99 G HA3 0.530 4.490 3.960 -0.001 0.000 0.242 99 G C -1.579 173.126 174.900 -0.325 0.000 1.208 99 G CA -0.573 44.410 45.100 -0.194 0.000 0.912 99 G HN 0.721 nan 8.290 nan 0.000 0.502 100 S N -0.296 114.967 115.700 -0.728 0.000 2.736 100 S HA 0.516 4.985 4.470 -0.001 0.000 0.285 100 S C -1.750 172.512 174.600 -0.564 0.000 1.163 100 S CA -0.322 57.666 58.200 -0.353 0.000 1.025 100 S CB 0.973 64.119 63.200 -0.091 0.000 1.030 100 S HN 0.495 nan 8.310 nan 0.000 0.486 101 Y N 2.080 122.382 120.300 0.003 0.000 2.516 101 Y HA 0.299 4.849 4.550 -0.000 0.000 0.341 101 Y C -1.708 174.207 175.900 0.024 0.000 0.912 101 Y CA -1.899 56.207 58.100 0.011 0.000 1.167 101 Y CB 0.085 38.558 38.460 0.021 0.000 1.195 101 Y HN 0.463 nan 8.280 nan 0.000 0.610 102 P HA -0.192 nan 4.420 nan 0.000 0.222 102 P C -0.197 177.220 177.300 0.194 0.000 1.142 102 P CA 1.902 65.044 63.100 0.071 0.000 0.788 102 P CB 0.649 32.366 31.700 0.028 0.000 0.767 110 F N 0.731 120.383 119.950 -0.496 0.000 2.266 110 F HA 0.038 4.565 4.527 -0.000 0.000 0.509 110 F C -0.079 175.565 175.800 -0.261 0.000 1.260 110 F CA 0.779 58.316 58.000 -0.771 0.000 1.629 110 F CB -1.758 36.447 39.000 -1.323 0.000 2.552 110 F HN 0.929 nan 8.300 nan 0.000 0.726 111 S N -0.032 115.752 115.700 0.141 0.000 2.599 111 S HA 0.764 5.233 4.470 -0.001 0.000 0.294 111 S C 0.871 175.671 174.600 0.333 0.000 1.094 111 S CA -0.535 57.794 58.200 0.215 0.000 0.931 111 S CB 2.094 65.369 63.200 0.125 0.000 1.093 111 S HN 0.456 nan 8.310 nan 0.000 0.488 112 R N 1.838 122.479 120.500 0.234 0.000 2.120 112 R HA -0.033 4.307 4.340 -0.001 0.000 0.234 112 R C 2.189 178.575 176.300 0.142 0.000 1.123 112 R CA 2.552 58.766 56.100 0.189 0.000 0.975 112 R CB -1.033 29.344 30.300 0.127 0.000 0.866 112 R HN 0.719 nan 8.270 nan 0.000 0.446 113 S N -0.444 115.332 115.700 0.127 0.000 2.442 113 S HA -0.086 4.384 4.470 -0.001 0.000 0.236 113 S C 1.026 175.689 174.600 0.105 0.000 1.007 113 S CA 1.247 59.501 58.200 0.091 0.000 0.965 113 S CB -0.110 63.132 63.200 0.070 0.000 0.773 113 S HN 0.344 nan 8.310 nan 0.000 0.504 114 D N 1.117 121.629 120.400 0.187 0.000 2.348 114 D HA 0.230 4.870 4.640 -0.001 0.000 0.211 114 D C 1.346 177.698 176.300 0.086 0.000 0.998 114 D CA 0.869 55.002 54.000 0.223 0.000 0.873 114 D CB 0.266 41.322 40.800 0.427 0.000 0.925 114 D HN 0.643 nan 8.370 nan 0.000 0.524 115 G N 0.834 109.667 108.800 0.054 0.000 2.141 115 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.164 115 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.164 115 G C -0.586 174.181 174.900 -0.221 0.000 1.009 115 G CA -0.654 44.365 45.100 -0.134 0.000 0.677 115 G HN 0.093 nan 8.290 nan 0.000 0.508 116 W N 0.323 121.682 121.300 0.098 0.000 2.520 116 W HA 0.727 5.387 4.660 -0.001 0.000 0.323 116 W C 0.371 176.963 176.519 0.122 0.000 1.062 116 W CA -0.454 56.974 57.345 0.139 0.000 1.215 116 W CB 1.742 31.334 29.460 0.220 0.000 1.340 116 W HN 0.537 nan 8.180 nan 0.000 0.516 117 A N 3.030 126.051 122.820 0.337 0.000 2.415 117 A HA 0.557 4.876 4.320 -0.001 0.000 0.309 117 A C 0.079 177.814 177.584 0.251 0.000 1.356 117 A CA -0.194 51.976 52.037 0.221 0.000 0.998 117 A CB -0.178 18.895 19.000 0.120 0.000 1.145 117 A HN 0.522 nan 8.150 nan 0.000 0.545 122 E N 1.803 121.994 120.200 -0.016 0.000 2.349 122 E HA 0.328 4.678 4.350 -0.001 0.000 0.290 122 E C -0.683 175.909 176.600 -0.013 0.000 0.901 122 E CA -0.660 55.683 56.400 -0.096 0.000 0.800 122 E CB 0.537 30.170 29.700 -0.112 0.000 1.303 122 E HN 0.842 nan 8.360 nan 0.000 0.397 123 H N 2.226 121.300 119.070 0.006 0.000 2.770 123 H HA -0.220 4.336 4.556 -0.001 0.000 0.309 123 H C 0.822 176.175 175.328 0.041 0.000 1.206 123 H CA 1.598 57.656 56.048 0.017 0.000 1.147 123 H CB -1.398 28.371 29.762 0.011 0.000 1.422 123 H HN 1.041 nan 8.280 nan 0.000 0.420 124 G N -0.470 108.391 108.800 0.103 0.000 2.184 124 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.264 124 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.264 124 G C 0.382 175.355 174.900 0.122 0.000 0.975 124 G CA 0.397 45.551 45.100 0.090 0.000 0.642 124 G HN 0.529 nan 8.290 nan 0.000 0.536 125 I N 2.093 122.750 120.570 0.145 0.000 2.330 125 I HA 0.295 4.465 4.170 -0.001 0.000 0.289 125 I C 0.141 176.346 176.117 0.148 0.000 1.001 125 I CA -0.555 60.843 61.300 0.162 0.000 1.193 125 I CB 1.692 39.823 38.000 0.218 0.000 1.345 125 I HN -0.044 nan 8.210 nan 0.000 0.461 126 T N 5.871 120.495 114.554 0.116 0.000 2.737 126 T HA 0.290 4.640 4.350 -0.001 0.000 0.296 126 T C -0.668 173.963 174.700 -0.116 0.000 0.922 126 T CA 0.106 62.237 62.100 0.052 0.000 1.079 126 T CB -0.066 68.949 68.868 0.244 0.000 0.892 126 T HN 0.184 nan 8.240 nan 0.000 0.514 127 Y N 2.475 122.471 120.300 -0.507 0.000 2.352 127 Y HA 0.523 5.072 4.550 -0.001 0.000 0.339 127 Y C -0.682 174.630 175.900 -0.981 0.000 0.992 127 Y CA -0.878 56.931 58.100 -0.486 0.000 1.100 127 Y CB 1.361 39.639 38.460 -0.303 0.000 1.192 127 Y HN 0.579 nan 8.280 nan 0.000 0.458 128 Y N 1.602 121.829 120.300 -0.122 0.000 2.457 128 Y HA 0.462 5.012 4.550 -0.000 0.000 0.343 128 Y C -0.639 175.430 175.900 0.281 0.000 0.994 128 Y CA -1.250 56.797 58.100 -0.089 0.000 1.031 128 Y CB 2.043 40.057 38.460 -0.743 0.000 1.246 128 Y HN 0.447 nan 8.280 nan 0.000 0.449 129 E N 1.884 122.422 120.200 0.564 0.000 2.256 129 E HA 0.641 4.991 4.350 -0.001 0.000 0.268 129 E C -1.139 175.608 176.600 0.245 0.000 0.877 129 E CA -0.738 55.888 56.400 0.377 0.000 0.757 129 E CB 2.475 32.288 29.700 0.189 0.000 1.183 129 E HN 0.645 nan 8.360 nan 0.000 0.418 130 S N 1.009 116.667 115.700 -0.069 0.000 2.811 130 S HA 0.261 4.730 4.470 -0.001 0.000 0.311 130 S C 0.972 175.429 174.600 -0.237 0.000 1.152 130 S CA -0.701 57.286 58.200 -0.354 0.000 0.864 130 S CB 1.822 64.452 63.200 -0.951 0.000 1.226 130 S HN 0.554 nan 8.310 nan 0.000 0.541 131 E N 0.643 120.656 120.200 -0.313 0.000 2.086 131 E HA -0.233 4.117 4.350 -0.001 0.000 0.200 131 E C 1.029 177.367 176.600 -0.436 0.000 1.012 131 E CA 2.330 58.487 56.400 -0.406 0.000 0.812 131 E CB -0.355 29.009 29.700 -0.560 0.000 0.743 131 E HN 0.823 nan 8.360 nan 0.000 0.453 132 H N -2.387 116.628 119.070 -0.092 0.000 3.058 132 H HA 0.359 4.914 4.556 -0.001 0.000 0.266 132 H C -0.781 174.508 175.328 -0.065 0.000 1.135 132 H CA 0.179 56.150 56.048 -0.128 0.000 1.174 132 H CB 1.189 30.849 29.762 -0.171 0.000 1.581 132 H HN -0.098 nan 8.280 nan 0.000 0.553 133 T N 1.339 115.959 114.554 0.109 0.000 2.991 133 T HA 0.200 4.550 4.350 -0.001 0.000 0.303 133 T C -1.182 173.687 174.700 0.282 0.000 1.015 133 T CA -0.987 61.264 62.100 0.252 0.000 1.007 133 T CB 2.251 71.323 68.868 0.340 0.000 1.034 133 T HN 0.081 nan 8.240 nan 0.000 0.446 134 D N 2.023 122.601 120.400 0.296 0.000 2.256 134 D HA 0.630 5.270 4.640 -0.001 0.000 0.246 134 D C -0.688 175.766 176.300 0.257 0.000 1.042 134 D CA -0.369 53.809 54.000 0.298 0.000 0.841 134 D CB 2.558 43.465 40.800 0.179 0.000 1.223 134 D HN 0.227 nan 8.370 nan 0.000 0.470 135 V N 1.063 121.101 119.914 0.207 0.000 2.760 135 V HA 0.541 4.661 4.120 -0.001 0.000 0.309 135 V C -0.215 175.818 176.094 -0.101 0.000 1.077 135 V CA -0.692 61.644 62.300 0.060 0.000 0.910 135 V CB 1.985 33.847 31.823 0.066 0.000 1.008 135 V HN 0.737 nan 8.190 nan 0.000 0.424 136 S N 3.887 119.482 115.700 -0.176 0.000 2.570 136 S HA 0.861 5.330 4.470 -0.001 0.000 0.286 136 S C -1.148 173.350 174.600 -0.171 0.000 1.099 136 S CA -0.717 57.322 58.200 -0.268 0.000 0.913 136 S CB 2.094 64.974 63.200 -0.534 0.000 1.085 136 S HN 0.421 nan 8.310 nan 0.000 0.480 137 I N 2.893 123.398 120.570 -0.109 0.000 2.460 137 I HA 0.394 4.563 4.170 -0.001 0.000 0.277 137 I C -1.832 174.306 176.117 0.036 0.000 1.057 137 I CA -1.958 59.298 61.300 -0.073 0.000 1.179 137 I CB 2.016 39.988 38.000 -0.047 0.000 1.329 137 I HN 0.542 nan 8.210 nan 0.000 0.478 138 P HA 0.217 nan 4.420 nan 0.000 0.240 138 P C 0.106 177.607 177.300 0.335 0.000 1.190 138 P CA 0.501 63.721 63.100 0.199 0.000 0.781 138 P CB 0.832 32.670 31.700 0.229 0.000 0.931 139 A N -0.377 122.606 122.820 0.272 0.000 2.610 139 A HA 0.556 4.875 4.320 -0.001 0.000 0.291 139 A C -2.449 175.109 177.584 -0.044 0.000 1.086 139 A CA -1.080 51.035 52.037 0.130 0.000 0.677 139 A CB 0.390 19.450 19.000 0.100 0.000 1.278 139 A HN -0.328 nan 8.150 nan 0.000 0.414 140 P HA -0.080 nan 4.420 nan 0.000 0.221 140 P C 0.473 177.575 177.300 -0.331 0.000 1.145 140 P CA 1.700 64.641 63.100 -0.265 0.000 0.795 140 P CB -0.064 31.357 31.700 -0.466 0.000 0.775 141 H N -3.709 115.213 119.070 -0.246 0.000 2.652 141 H HA 0.244 4.799 4.556 -0.001 0.000 0.274 141 H C -0.229 175.102 175.328 0.006 0.000 1.021 141 H CA -0.397 55.507 56.048 -0.240 0.000 1.187 141 H CB 0.085 29.615 29.762 -0.387 0.000 1.505 141 H HN 0.031 nan 8.280 nan 0.000 0.530 142 F N 0.946 121.100 119.950 0.341 0.000 2.551 142 F HA 0.495 5.021 4.527 -0.001 0.000 0.316 142 F C 0.079 175.737 175.800 -0.236 0.000 1.089 142 F CA -1.727 56.283 58.000 0.018 0.000 0.915 142 F CB 1.808 40.784 39.000 -0.040 0.000 1.186 142 F HN -0.158 nan 8.300 nan 0.000 0.456 143 S N 0.280 115.809 115.700 -0.284 0.000 2.568 143 S HA 0.859 5.329 4.470 -0.001 0.000 0.293 143 S C -1.346 173.063 174.600 -0.317 0.000 1.089 143 S CA -0.702 57.249 58.200 -0.414 0.000 0.945 143 S CB 1.676 64.500 63.200 -0.627 0.000 1.077 143 S HN 0.657 nan 8.310 nan 0.000 0.485 144 C N 2.038 121.233 119.300 -0.174 0.000 2.482 144 C HA 0.818 5.277 4.460 -0.001 0.000 0.317 144 C C -0.585 174.409 174.990 0.006 0.000 1.197 144 C CA -0.479 58.509 59.018 -0.050 0.000 1.432 144 C CB 0.946 28.679 27.740 -0.011 0.000 2.062 144 C HN 0.805 nan 8.230 nan 0.000 0.471 145 V N 4.666 124.633 119.914 0.090 0.000 2.577 145 V HA 0.567 4.687 4.120 -0.001 0.000 0.303 145 V C -0.522 175.689 176.094 0.196 0.000 1.042 145 V CA -0.280 62.102 62.300 0.137 0.000 0.872 145 V CB 1.751 33.653 31.823 0.131 0.000 0.998 145 V HN 0.744 nan 8.190 nan 0.000 0.423 146 I N 5.311 126.003 120.570 0.204 0.000 2.418 146 I HA 0.520 4.690 4.170 -0.001 0.000 0.287 146 I C -1.138 175.143 176.117 0.272 0.000 1.008 146 I CA -0.427 61.007 61.300 0.222 0.000 1.104 146 I CB 1.741 39.824 38.000 0.138 0.000 1.264 146 I HN 0.576 nan 8.210 nan 0.000 0.438 147 F N 5.786 125.818 119.950 0.136 0.000 2.540 147 F HA 0.892 5.419 4.527 -0.000 0.000 0.317 147 F C 0.169 175.969 175.800 0.000 0.000 1.104 147 F CA -0.003 58.038 58.000 0.068 0.000 0.913 147 F CB 1.857 40.876 39.000 0.032 0.000 1.170 147 F HN 0.621 nan 8.300 nan 0.000 0.450 148 G N 2.359 110.538 108.800 -1.036 0.000 2.347 148 G HA2 0.266 4.225 3.960 -0.001 0.000 0.224 148 G HA3 0.266 4.225 3.960 -0.001 0.000 0.224 148 G C -0.898 173.816 174.900 -0.309 0.000 1.318 148 G CA -0.324 44.200 45.100 -0.960 0.000 1.016 148 G HN 1.250 nan 8.290 nan 0.000 0.469 149 S N -0.402 115.309 115.700 0.019 0.000 2.606 149 S HA 0.420 4.889 4.470 -0.001 0.000 0.257 149 S C 1.986 176.620 174.600 0.057 0.000 1.327 149 S CA 1.201 59.452 58.200 0.085 0.000 0.984 149 S CB 1.129 64.384 63.200 0.092 0.000 0.941 149 S HN 2.234 nan 8.310 nan 0.000 0.576 150 S N 0.174 115.914 115.700 0.067 0.000 2.469 150 S HA -0.042 4.427 4.470 -0.001 0.000 0.238 150 S C 1.158 175.763 174.600 0.009 0.000 0.998 150 S CA 0.547 58.769 58.200 0.037 0.000 0.957 150 S CB -0.546 62.673 63.200 0.031 0.000 0.764 150 S HN 0.735 nan 8.310 nan 0.000 0.514 151 K N 1.578 121.979 120.400 0.001 0.000 2.444 151 K HA 0.091 4.411 4.320 -0.001 0.000 0.193 151 K C 0.809 177.383 176.600 -0.043 0.000 1.024 151 K CA -0.177 56.096 56.287 -0.022 0.000 1.077 151 K CB 0.045 32.528 32.500 -0.027 0.000 0.833 151 K HN 0.652 nan 8.250 nan 0.000 0.517 152 R N 1.794 122.274 120.500 -0.033 0.000 2.784 152 R HA 0.059 4.399 4.340 -0.001 0.000 0.266 152 R C -0.171 176.095 176.300 -0.057 0.000 1.044 152 R CA -0.190 55.879 56.100 -0.051 0.000 1.151 152 R CB 0.387 30.671 30.300 -0.025 0.000 1.037 152 R HN 0.000 nan 8.270 nan 0.000 0.478 153 E N 1.642 121.788 120.200 -0.089 0.000 2.413 153 E HA -0.026 4.323 4.350 -0.001 0.000 0.263 153 E C -0.416 176.170 176.600 -0.024 0.000 1.015 153 E CA -0.267 56.081 56.400 -0.086 0.000 0.916 153 E CB 0.678 30.297 29.700 -0.135 0.000 0.947 153 E HN 0.383 nan 8.360 nan 0.000 0.440 154 R N 3.361 123.854 120.500 -0.013 0.000 2.570 154 R HA -0.048 4.292 4.340 -0.001 0.000 0.277 154 R C 1.077 177.403 176.300 0.044 0.000 1.039 154 R CA -0.254 55.861 56.100 0.025 0.000 1.065 154 R CB 0.326 30.638 30.300 0.021 0.000 0.964 154 R HN 0.667 nan 8.270 nan 0.000 0.428 155 M N 2.873 122.524 119.600 0.085 0.000 2.117 155 M HA -0.195 4.284 4.480 -0.001 0.000 0.262 155 M C 2.008 178.361 176.300 0.087 0.000 1.065 155 M CA 2.186 57.525 55.300 0.065 0.000 1.114 155 M CB -0.322 32.299 32.600 0.036 0.000 1.361 155 M HN 0.692 nan 8.290 nan 0.000 0.408 156 S N -0.760 115.044 115.700 0.174 0.000 2.442 156 S HA -0.184 4.286 4.470 -0.001 0.000 0.236 156 S C 2.063 176.697 174.600 0.057 0.000 1.007 156 S CA 1.451 59.740 58.200 0.148 0.000 0.965 156 S CB -0.692 62.588 63.200 0.133 0.000 0.773 156 S HN 0.675 nan 8.310 nan 0.000 0.504 157 K N 0.762 121.183 120.400 0.036 0.000 2.031 157 K HA 0.038 4.357 4.320 -0.001 0.000 0.205 157 K C 2.374 178.979 176.600 0.009 0.000 1.049 157 K CA 1.257 57.549 56.287 0.008 0.000 0.939 157 K CB -0.314 32.179 32.500 -0.011 0.000 0.717 157 K HN 0.480 nan 8.250 nan 0.000 0.438 158 M N 0.904 120.515 119.600 0.019 0.000 2.080 158 M HA -0.194 4.286 4.480 -0.001 0.000 0.260 158 M C 1.759 178.086 176.300 0.045 0.000 1.068 158 M CA 1.590 56.913 55.300 0.039 0.000 1.109 158 M CB -0.062 32.573 32.600 0.058 0.000 1.342 158 M HN 0.188 nan 8.290 nan 0.000 0.405 159 L N -0.139 121.102 121.223 0.029 0.000 2.131 159 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 159 L C 2.673 179.533 176.870 -0.017 0.000 1.092 159 L CA 1.434 56.283 54.840 0.014 0.000 0.759 159 L CB -0.948 41.109 42.059 -0.003 0.000 0.903 159 L HN 0.518 nan 8.230 nan 0.000 0.435 160 S N -0.084 115.608 115.700 -0.015 0.000 2.469 160 S HA -0.177 4.292 4.470 -0.001 0.000 0.238 160 S C 1.909 176.496 174.600 -0.022 0.000 0.998 160 S CA 0.731 58.911 58.200 -0.034 0.000 0.957 160 S CB -0.361 62.825 63.200 -0.024 0.000 0.764 160 S HN 0.442 nan 8.310 nan 0.000 0.514 161 R N 0.406 120.908 120.500 0.002 0.000 2.299 161 R HA 0.308 4.647 4.340 -0.001 0.000 0.197 161 R C 1.735 178.046 176.300 0.018 0.000 0.971 161 R CA 0.351 56.458 56.100 0.011 0.000 1.030 161 R CB -0.423 29.891 30.300 0.023 0.000 0.932 161 R HN 0.445 nan 8.270 nan 0.000 0.477 162 L N 0.063 121.305 121.223 0.032 0.000 2.191 162 L HA -0.145 4.195 4.340 -0.001 0.000 0.212 162 L C 1.885 178.821 176.870 0.111 0.000 1.103 162 L CA 0.995 55.894 54.840 0.098 0.000 0.769 162 L CB -0.180 41.945 42.059 0.111 0.000 0.908 162 L HN 0.019 nan 8.230 nan 0.000 0.438 163 V N -2.165 117.757 119.914 0.013 0.000 2.672 163 V HA 0.064 4.184 4.120 -0.001 0.000 0.242 163 V C 0.534 176.644 176.094 0.026 0.000 1.059 163 V CA 0.674 62.986 62.300 0.020 0.000 1.081 163 V CB -0.087 31.703 31.823 -0.056 0.000 0.752 163 V HN 0.367 nan 8.190 nan 0.000 0.472 164 N N 1.573 120.277 118.700 0.007 0.000 2.804 164 N HA 0.331 5.071 4.740 -0.001 0.000 0.251 164 N C -2.889 172.624 175.510 0.005 0.000 1.250 164 N CA -0.841 52.213 53.050 0.006 0.000 0.820 164 N CB 1.758 40.244 38.487 -0.001 0.000 1.156 164 N HN 0.322 nan 8.380 nan 0.000 0.512 165 P HA 0.219 nan 4.420 nan 0.000 0.276 165 P C -0.180 177.121 177.300 0.001 0.000 1.244 165 P CA -0.202 62.895 63.100 -0.005 0.000 0.801 165 P CB 1.377 33.060 31.700 -0.028 0.000 1.006 166 D N 1.019 121.427 120.400 0.012 0.000 2.384 166 D HA 0.155 4.795 4.640 -0.001 0.000 0.244 166 D C 0.670 176.973 176.300 0.005 0.000 1.251 166 D CA 0.211 54.225 54.000 0.024 0.000 0.961 166 D CB 0.415 41.253 40.800 0.063 0.000 1.116 166 D HN 0.222 nan 8.370 nan 0.000 0.484 167 R N 1.185 121.689 120.500 0.006 0.000 2.886 167 R HA 0.282 4.622 4.340 -0.001 0.000 0.306 167 R C -2.302 173.978 176.300 -0.033 0.000 1.300 167 R CA -1.348 54.740 56.100 -0.019 0.000 1.441 167 R CB 0.176 30.466 30.300 -0.016 0.000 1.328 167 R HN 0.302 nan 8.270 nan 0.000 0.629 168 P HA 0.070 nan 4.420 nan 0.000 0.270 168 P C -0.596 176.597 177.300 -0.179 0.000 1.223 168 P CA -0.121 62.909 63.100 -0.117 0.000 0.785 168 P CB 0.944 32.492 31.700 -0.255 0.000 0.923 169 Q N 0.854 120.545 119.800 -0.183 0.000 2.307 169 Q HA 0.571 4.911 4.340 -0.001 0.000 0.262 169 Q C -0.714 175.091 176.000 -0.324 0.000 0.961 169 Q CA -0.662 55.030 55.803 -0.185 0.000 0.882 169 Q CB 1.495 30.174 28.738 -0.099 0.000 1.264 169 Q HN 0.292 nan 8.270 nan 0.000 0.446 170 L N 3.174 124.170 121.223 -0.377 0.000 2.371 170 L HA 0.630 4.970 4.340 -0.001 0.000 0.262 170 L C -2.330 174.280 176.870 -0.433 0.000 1.006 170 L CA -2.137 52.347 54.840 -0.593 0.000 0.818 170 L CB 1.594 43.338 42.059 -0.525 0.000 1.354 170 L HN 0.511 nan 8.230 nan 0.000 0.415 171 P HA 0.293 nan 4.420 nan 0.000 0.274 171 P C -2.273 174.996 177.300 -0.052 0.000 1.237 171 P CA -1.333 61.620 63.100 -0.245 0.000 0.793 171 P CB 0.231 31.804 31.700 -0.211 0.000 0.977 172 P HA -0.092 nan 4.420 nan 0.000 0.215 172 P C 1.669 178.965 177.300 -0.007 0.000 1.153 172 P CA 1.525 64.613 63.100 -0.020 0.000 0.853 172 P CB 0.018 31.701 31.700 -0.029 0.000 0.788 173 R N -1.492 119.002 120.500 -0.009 0.000 2.115 173 R HA -0.084 4.255 4.340 -0.001 0.000 0.226 173 R C 2.155 178.456 176.300 0.001 0.000 1.100 173 R CA 0.899 56.923 56.100 -0.127 0.000 0.980 173 R CB -0.867 29.170 30.300 -0.439 0.000 0.875 173 R HN 0.081 nan 8.270 nan 0.000 0.445 174 F N 1.935 121.944 119.950 0.099 0.000 2.069 174 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 174 F C 2.182 177.965 175.800 -0.028 0.000 1.113 174 F CA 1.669 59.758 58.000 0.147 0.000 1.214 174 F CB 0.039 39.092 39.000 0.088 0.000 0.978 174 F HN 0.038 nan 8.300 nan 0.000 0.474 175 E N 0.437 120.770 120.200 0.221 0.000 2.085 175 E HA -0.278 4.072 4.350 -0.001 0.000 0.194 175 E C 2.073 178.638 176.600 -0.059 0.000 0.994 175 E CA 1.393 57.837 56.400 0.074 0.000 0.801 175 E CB -0.480 29.234 29.700 0.022 0.000 0.743 175 E HN 0.242 nan 8.360 nan 0.000 0.453 176 K N 1.384 121.741 120.400 -0.070 0.000 2.032 176 K HA -0.175 4.145 4.320 -0.001 0.000 0.209 176 K C 1.877 178.374 176.600 -0.172 0.000 1.048 176 K CA 1.420 57.642 56.287 -0.107 0.000 0.927 176 K CB -0.148 32.292 32.500 -0.101 0.000 0.712 176 K HN -0.027 nan 8.250 nan 0.000 0.441 177 E N -0.022 120.039 120.200 -0.232 0.000 2.085 177 E HA -0.185 4.165 4.350 -0.001 0.000 0.194 177 E C 2.288 178.470 176.600 -0.696 0.000 0.994 177 E CA 1.327 57.539 56.400 -0.314 0.000 0.801 177 E CB -0.774 28.787 29.700 -0.231 0.000 0.743 177 E HN 0.356 nan 8.360 nan 0.000 0.453 178 C N 0.784 119.577 119.300 -0.845 0.000 2.419 178 C HA -0.079 4.380 4.460 -0.001 0.000 0.281 178 C C 2.593 177.394 174.990 -0.315 0.000 1.336 178 C CA 1.608 60.088 59.018 -0.896 0.000 1.770 178 C CB -1.213 26.357 27.740 -0.283 0.000 1.929 178 C HN 0.540 nan 8.230 nan 0.000 0.509 179 T N -3.284 111.156 114.554 -0.190 0.000 3.105 179 T HA 0.077 4.427 4.350 -0.001 0.000 0.253 179 T C 1.362 176.043 174.700 -0.031 0.000 1.047 179 T CA 0.634 62.700 62.100 -0.057 0.000 0.944 179 T CB -0.138 68.705 68.868 -0.042 0.000 1.016 179 T HN 0.322 nan 8.240 nan 0.000 0.544 180 S N 1.232 116.898 115.700 -0.056 0.000 2.453 180 S HA 0.064 4.534 4.470 -0.001 0.000 0.231 180 S C 1.047 175.678 174.600 0.052 0.000 1.005 180 S CA 0.687 58.886 58.200 -0.003 0.000 0.949 180 S CB -0.205 62.989 63.200 -0.010 0.000 0.774 180 S HN 0.750 nan 8.310 nan 0.000 0.510 181 E N -0.459 119.806 120.200 0.108 0.000 3.365 181 E HA -0.291 4.058 4.350 -0.001 0.000 0.433 181 E C 1.251 177.906 176.600 0.093 0.000 1.581 181 E CA 1.319 57.793 56.400 0.124 0.000 1.316 181 E CB -1.571 28.182 29.700 0.089 0.000 1.452 181 E HN 0.482 nan 8.360 nan 0.000 0.452 182 G N -0.777 108.058 108.800 0.058 0.000 2.920 182 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.208 182 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.208 182 G C 1.134 176.051 174.900 0.028 0.000 1.159 182 G CA 1.179 46.303 45.100 0.040 0.000 0.784 182 G HN 0.485 nan 8.290 nan 0.000 0.535 183 T N -3.312 111.258 114.554 0.027 0.000 3.100 183 T HA 0.351 4.701 4.350 -0.001 0.000 0.253 183 T C 0.810 175.518 174.700 0.012 0.000 1.118 183 T CA 0.455 62.563 62.100 0.013 0.000 1.058 183 T CB 0.402 69.272 68.868 0.004 0.000 0.953 183 T HN 0.105 nan 8.240 nan 0.000 0.515 184 S N -0.311 115.406 115.700 0.029 0.000 2.541 184 S HA 0.458 4.927 4.470 -0.001 0.000 0.271 184 S C -0.836 173.792 174.600 0.047 0.000 1.133 184 S CA -0.726 57.492 58.200 0.030 0.000 0.876 184 S CB 2.029 65.246 63.200 0.028 0.000 1.105 184 S HN 0.305 nan 8.310 nan 0.000 0.470 185 Q N 1.333 121.150 119.800 0.028 0.000 2.135 185 Q HA 0.226 4.566 4.340 -0.001 0.000 0.222 185 Q C -0.551 175.457 176.000 0.014 0.000 0.808 185 Q CA -0.108 55.708 55.803 0.021 0.000 1.049 185 Q CB 1.108 29.848 28.738 0.003 0.000 1.168 185 Q HN 0.598 nan 8.270 nan 0.000 0.483 186 T N 0.979 115.557 114.554 0.040 0.000 2.870 186 T HA 0.154 4.504 4.350 -0.001 0.000 0.300 186 T C 0.138 174.851 174.700 0.022 0.000 0.989 186 T CA -0.053 62.081 62.100 0.055 0.000 1.139 186 T CB 1.140 70.060 68.868 0.086 0.000 0.920 186 T HN -0.079 nan 8.240 nan 0.000 0.537 187 V N 3.177 123.053 119.914 -0.063 0.000 2.530 187 V HA 0.558 4.678 4.120 -0.001 0.000 0.282 187 V C 0.483 176.545 176.094 -0.054 0.000 1.048 187 V CA -0.645 61.508 62.300 -0.245 0.000 0.997 187 V CB 0.795 32.302 31.823 -0.526 0.000 0.987 187 V HN 1.053 nan 8.190 nan 0.000 0.477 188 A N 6.374 129.174 122.820 -0.034 0.000 2.342 188 A HA 0.910 5.230 4.320 -0.001 0.000 0.323 188 A C -1.022 176.618 177.584 0.093 0.000 1.125 188 A CA -0.541 51.495 52.037 -0.003 0.000 0.785 188 A CB 0.972 19.909 19.000 -0.106 0.000 1.221 188 A HN 0.755 nan 8.150 nan 0.000 0.463 189 L N 1.762 123.014 121.223 0.049 0.000 2.408 189 L HA 0.497 4.836 4.340 -0.001 0.000 0.268 189 L C -1.332 175.635 176.870 0.162 0.000 0.986 189 L CA -0.622 54.314 54.840 0.160 0.000 0.820 189 L CB 2.237 44.241 42.059 -0.091 0.000 1.303 189 L HN 0.750 nan 8.230 nan 0.000 0.411 190 Y N 4.059 124.370 120.300 0.019 0.000 2.331 190 Y HA 0.690 5.240 4.550 -0.001 0.000 0.334 190 Y C -1.114 174.702 175.900 -0.140 0.000 0.960 190 Y CA -1.165 56.855 58.100 -0.133 0.000 1.130 190 Y CB 1.243 39.502 38.460 -0.334 0.000 1.164 190 Y HN 0.381 nan 8.280 nan 0.000 0.458 191 I N 7.333 127.525 120.570 -0.629 0.000 2.410 191 I HA 0.334 4.504 4.170 -0.001 0.000 0.286 191 I C 0.755 176.509 176.117 -0.605 0.000 1.009 191 I CA -0.581 60.388 61.300 -0.553 0.000 1.111 191 I CB 1.810 39.469 38.000 -0.568 0.000 1.262 191 I HN 0.531 nan 8.210 nan 0.000 0.443 192 K N 2.644 122.739 120.400 -0.509 0.000 2.057 192 K HA -0.069 4.250 4.320 -0.001 0.000 0.206 192 K C 0.725 177.206 176.600 -0.200 0.000 1.050 192 K CA 1.104 57.164 56.287 -0.377 0.000 0.935 192 K CB -0.104 32.250 32.500 -0.244 0.000 0.715 192 K HN 0.431 nan 8.250 nan 0.000 0.439 193 N N 0.909 119.528 118.700 -0.134 0.000 3.091 193 N HA 0.091 4.831 4.740 -0.001 0.000 0.255 193 N C 0.634 176.162 175.510 0.031 0.000 1.204 193 N CA -0.126 52.903 53.050 -0.034 0.000 0.990 193 N CB 0.665 39.141 38.487 -0.018 0.000 1.260 193 N HN 0.132 nan 8.380 nan 0.000 0.502 194 G N 0.833 109.633 108.800 0.001 0.000 2.422 194 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.218 194 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.218 194 G C 1.306 176.275 174.900 0.116 0.000 1.140 194 G CA 0.752 45.876 45.100 0.041 0.000 0.775 194 G HN 0.534 nan 8.290 nan 0.000 0.545 195 G N 0.210 109.069 108.800 0.098 0.000 2.514 195 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.217 195 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.217 195 G C 1.537 176.506 174.900 0.115 0.000 1.198 195 G CA 1.361 46.521 45.100 0.100 0.000 0.780 195 G HN 0.583 nan 8.290 nan 0.000 0.565 196 H N -1.055 118.046 119.070 0.052 0.000 2.457 196 H HA -0.051 4.505 4.556 -0.001 0.000 0.297 196 H C 1.982 177.333 175.328 0.040 0.000 1.092 196 H CA 1.767 57.839 56.048 0.040 0.000 1.309 196 H CB -0.140 29.648 29.762 0.044 0.000 1.382 196 H HN 0.377 nan 8.280 nan 0.000 0.535 197 F N -0.683 119.302 119.950 0.058 0.000 2.262 197 F HA 0.032 4.559 4.527 -0.001 0.000 0.292 197 F C 2.247 177.985 175.800 -0.103 0.000 1.081 197 F CA 0.617 58.608 58.000 -0.015 0.000 1.355 197 F CB -0.221 38.769 39.000 -0.016 0.000 1.069 197 F HN 0.150 nan 8.300 nan 0.000 0.506 198 I N 0.511 121.170 120.570 0.148 0.000 2.315 198 I HA -0.355 3.815 4.170 -0.001 0.000 0.251 198 I C 2.424 178.387 176.117 -0.257 0.000 1.125 198 I CA 2.041 63.342 61.300 0.002 0.000 1.392 198 I CB -0.331 37.701 38.000 0.053 0.000 1.065 198 I HN 0.437 nan 8.210 nan 0.000 0.424 199 T N -1.861 112.532 114.554 -0.267 0.000 2.746 199 T HA -0.210 4.140 4.350 -0.001 0.000 0.267 199 T C 1.890 176.303 174.700 -0.478 0.000 1.039 199 T CA 1.475 63.334 62.100 -0.402 0.000 1.142 199 T CB -0.300 68.442 68.868 -0.210 0.000 0.866 199 T HN 0.234 nan 8.240 nan 0.000 0.444 200 K N 0.843 120.968 120.400 -0.458 0.000 2.062 200 K HA 0.309 4.629 4.320 -0.001 0.000 0.205 200 K C 2.258 178.579 176.600 -0.466 0.000 1.051 200 K CA 0.680 56.691 56.287 -0.459 0.000 0.941 200 K CB -0.606 31.582 32.500 -0.519 0.000 0.719 200 K HN 0.252 nan 8.250 nan 0.000 0.440 201 L N 0.219 121.124 121.223 -0.530 0.000 2.012 201 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 201 L C 1.078 177.746 176.870 -0.337 0.000 1.073 201 L CA 1.330 55.934 54.840 -0.393 0.000 0.748 201 L CB 0.016 41.913 42.059 -0.270 0.000 0.891 201 L HN 0.170 nan 8.230 nan 0.000 0.431 202 L N -0.111 120.847 121.223 -0.443 0.000 2.592 202 L HA 0.078 4.418 4.340 -0.001 0.000 0.227 202 L C 1.268 177.806 176.870 -0.553 0.000 1.127 202 L CA 0.543 55.086 54.840 -0.494 0.000 0.884 202 L CB -0.628 41.014 42.059 -0.695 0.000 1.065 202 L HN 0.356 nan 8.230 nan 0.000 0.457 203 N N 0.026 118.458 118.700 -0.446 0.000 2.967 203 N HA -0.270 4.470 4.740 -0.001 0.000 0.218 203 N C 0.141 175.564 175.510 -0.145 0.000 0.870 203 N CA 1.124 54.032 53.050 -0.237 0.000 1.030 203 N CB -0.965 37.465 38.487 -0.094 0.000 1.027 203 N HN 0.392 nan 8.380 nan 0.000 0.603 204 F N 1.621 121.534 119.950 -0.063 0.000 2.309 204 F HA 0.593 5.120 4.527 -0.001 0.000 0.366 204 F C -2.138 173.620 175.800 -0.070 0.000 1.104 204 F CA -2.249 55.718 58.000 -0.054 0.000 1.179 204 F CB 0.734 39.713 39.000 -0.034 0.000 1.437 204 F HN -0.167 nan 8.300 nan 0.000 0.528 205 P HA 0.028 nan 4.420 nan 0.000 0.262 205 P C -0.700 176.626 177.300 0.043 0.000 1.455 205 P CA 0.519 63.611 63.100 -0.014 0.000 1.217 205 P CB 0.510 32.179 31.700 -0.051 0.000 1.625 206 Q N 1.241 121.094 119.800 0.088 0.000 2.252 206 Q HA 0.439 4.778 4.340 -0.001 0.000 0.256 206 Q C 0.380 176.404 176.000 0.040 0.000 1.020 206 Q CA -1.394 54.461 55.803 0.087 0.000 0.913 206 Q CB 1.236 30.065 28.738 0.152 0.000 1.286 206 Q HN 0.324 nan 8.270 nan 0.000 0.480 207 L N 1.388 122.632 121.223 0.034 0.000 2.529 207 L HA -0.057 4.283 4.340 -0.001 0.000 0.287 207 L C -0.265 176.626 176.870 0.035 0.000 1.241 207 L CA 0.745 55.601 54.840 0.026 0.000 0.857 207 L CB -0.030 42.042 42.059 0.022 0.000 1.113 207 L HN 0.564 nan 8.230 nan 0.000 0.504 208 N N 2.567 121.288 118.700 0.035 0.000 2.314 208 N HA 0.634 5.373 4.740 -0.001 0.000 0.294 208 N C -0.078 175.461 175.510 0.049 0.000 1.029 208 N CA -0.513 52.567 53.050 0.049 0.000 0.845 208 N CB 2.237 40.763 38.487 0.065 0.000 1.321 208 N HN 0.521 nan 8.380 nan 0.000 0.481 209 L N 2.242 123.495 121.223 0.049 0.000 1.612 209 L HA 0.260 4.600 4.340 -0.001 0.000 0.080 209 L C -1.380 175.514 176.870 0.040 0.000 1.593 209 L CA -0.139 54.725 54.840 0.042 0.000 1.042 209 L CB -0.095 41.984 42.059 0.032 0.000 2.020 209 L HN 0.430 nan 8.230 nan 0.000 0.430 210 P HA 0.203 nan 4.420 nan 0.000 0.253 210 P C -0.435 176.886 177.300 0.034 0.000 1.281 210 P CA 0.512 63.631 63.100 0.033 0.000 0.792 210 P CB -0.012 31.706 31.700 0.030 0.000 1.193 211 L N -0.693 120.554 121.223 0.040 0.000 2.309 211 L HA 0.573 4.913 4.340 -0.001 0.000 0.282 211 L C 1.254 178.142 176.870 0.031 0.000 1.036 211 L CA -0.841 54.023 54.840 0.040 0.000 0.806 211 L CB 1.641 43.731 42.059 0.052 0.000 1.220 211 L HN -0.040 nan 8.230 nan 0.000 0.429 212 G N 1.229 110.044 108.800 0.026 0.000 2.829 212 G HA2 0.566 4.526 3.960 -0.001 0.000 0.173 212 G HA3 0.566 4.526 3.960 -0.001 0.000 0.173 212 G C -0.257 174.638 174.900 -0.008 0.000 1.476 212 G CA -0.130 44.977 45.100 0.012 0.000 1.072 212 G HN 0.720 nan 8.290 nan 0.000 0.577 213 A N -0.733 122.078 122.820 -0.014 0.000 2.351 213 A HA 0.596 4.916 4.320 -0.001 0.000 0.257 213 A C -0.047 177.519 177.584 -0.030 0.000 1.087 213 A CA -0.086 51.904 52.037 -0.078 0.000 0.798 213 A CB 0.487 19.458 19.000 -0.048 0.000 1.033 213 A HN 0.676 nan 8.150 nan 0.000 0.488 214 M N 1.478 121.014 119.600 -0.106 0.000 2.393 214 M HA 0.435 4.914 4.480 -0.001 0.000 0.316 214 M C -1.074 175.213 176.300 -0.021 0.000 1.087 214 M CA -0.150 55.121 55.300 -0.049 0.000 0.937 214 M CB 1.541 34.085 32.600 -0.095 0.000 1.668 214 M HN 0.774 nan 8.290 nan 0.000 0.438 215 E N 3.852 124.090 120.200 0.063 0.000 2.179 215 E HA 0.571 4.921 4.350 -0.001 0.000 0.275 215 E C -1.605 174.877 176.600 -0.196 0.000 0.945 215 E CA -0.865 55.538 56.400 0.004 0.000 0.792 215 E CB 2.583 32.399 29.700 0.193 0.000 1.125 215 E HN 0.545 nan 8.360 nan 0.000 0.397 216 L N 3.244 124.177 121.223 -0.484 0.000 2.438 216 L HA 0.435 4.775 4.340 -0.001 0.000 0.270 216 L C -2.060 174.447 176.870 -0.606 0.000 0.972 216 L CA -0.555 54.068 54.840 -0.363 0.000 0.831 216 L CB 1.010 42.945 42.059 -0.207 0.000 1.273 216 L HN 0.434 nan 8.230 nan 0.000 0.405 217 Y N 5.491 125.869 120.300 0.129 0.000 2.361 217 Y HA 0.752 5.302 4.550 -0.001 0.000 0.337 217 Y C -0.925 175.058 175.900 0.139 0.000 0.965 217 Y CA -0.799 57.362 58.100 0.103 0.000 1.091 217 Y CB 1.787 40.296 38.460 0.083 0.000 1.182 217 Y HN 0.410 nan 8.280 nan 0.000 0.450 218 L N 2.272 123.632 121.223 0.228 0.000 2.388 218 L HA 0.872 5.212 4.340 -0.001 0.000 0.264 218 L C -0.158 176.860 176.870 0.247 0.000 0.998 218 L CA -0.583 54.422 54.840 0.275 0.000 0.817 218 L CB 2.482 44.699 42.059 0.264 0.000 1.338 218 L HN 0.583 nan 8.230 nan 0.000 0.414 219 T N 0.744 115.409 114.554 0.186 0.000 2.916 219 T HA 0.788 5.138 4.350 -0.001 0.000 0.305 219 T C -0.955 173.509 174.700 -0.394 0.000 1.119 219 T CA -0.387 61.694 62.100 -0.032 0.000 1.008 219 T CB 1.488 70.344 68.868 -0.020 0.000 1.129 219 T HN 0.798 nan 8.240 nan 0.000 0.480 220 A N 2.950 125.378 122.820 -0.654 0.000 2.440 220 A HA 0.610 4.930 4.320 -0.001 0.000 0.251 220 A C 0.904 178.248 177.584 -0.399 0.000 1.089 220 A CA -0.036 51.458 52.037 -0.904 0.000 0.779 220 A CB 0.461 19.071 19.000 -0.649 0.000 1.022 220 A HN 0.882 nan 8.150 nan 0.000 0.492 221 R N 0.054 120.365 120.500 -0.315 0.000 2.320 221 R HA 0.211 4.551 4.340 -0.001 0.000 0.193 221 R C 1.312 177.550 176.300 -0.104 0.000 0.885 221 R CA 1.269 57.278 56.100 -0.152 0.000 1.085 221 R CB 0.227 30.469 30.300 -0.097 0.000 1.253 221 R HN 0.906 nan 8.270 nan 0.000 0.636 222 R N -1.651 118.795 120.500 -0.091 0.000 2.994 222 R HA 0.276 4.616 4.340 -0.001 0.000 0.106 222 R C -0.370 175.928 176.300 -0.004 0.000 0.654 222 R CA -0.274 55.806 56.100 -0.034 0.000 0.423 222 R CB -0.237 30.057 30.300 -0.009 0.000 0.572 222 R HN -0.036 nan 8.270 nan 0.000 0.333 223 N N 0.299 119.023 118.700 0.040 0.000 2.362 223 N HA 0.065 4.804 4.740 -0.001 0.000 0.204 223 N C -0.973 174.625 175.510 0.147 0.000 1.166 223 N CA 0.020 53.127 53.050 0.096 0.000 0.831 223 N CB 0.376 38.907 38.487 0.074 0.000 1.008 223 N HN 0.215 nan 8.380 nan 0.000 0.472 224 E N 0.039 120.304 120.200 0.108 0.000 2.222 224 E HA 0.202 4.551 4.350 -0.001 0.000 0.272 224 E C -1.105 175.583 176.600 0.148 0.000 0.982 224 E CA -0.376 56.112 56.400 0.146 0.000 0.842 224 E CB 1.408 31.153 29.700 0.074 0.000 1.144 224 E HN 0.102 nan 8.360 nan 0.000 0.397 225 Y N 0.810 121.151 120.300 0.067 0.000 2.331 225 Y HA 0.298 4.848 4.550 -0.001 0.000 0.334 225 Y C 0.105 176.083 175.900 0.131 0.000 0.960 225 Y CA -0.517 57.633 58.100 0.083 0.000 1.130 225 Y CB 1.256 39.762 38.460 0.077 0.000 1.164 225 Y HN 0.296 nan 8.280 nan 0.000 0.458 226 L N 5.502 126.814 121.223 0.148 0.000 2.380 226 L HA 0.266 4.606 4.340 -0.001 0.000 0.273 226 L C -0.787 176.212 176.870 0.216 0.000 1.138 226 L CA -0.442 54.463 54.840 0.108 0.000 0.832 226 L CB 0.308 42.371 42.059 0.007 0.000 1.124 226 L HN 0.650 nan 8.230 nan 0.000 0.454 227 Y N 0.577 120.937 120.300 0.099 0.000 2.576 227 Y HA 0.761 5.310 4.550 -0.001 0.000 0.346 227 Y C -0.764 175.198 175.900 0.104 0.000 1.018 227 Y CA -1.062 57.104 58.100 0.111 0.000 1.050 227 Y CB 1.648 40.170 38.460 0.104 0.000 1.280 227 Y HN 0.327 nan 8.280 nan 0.000 0.474 228 T N 4.315 119.046 114.554 0.295 0.000 2.861 228 T HA 0.664 5.014 4.350 -0.001 0.000 0.287 228 T C -1.330 173.576 174.700 0.344 0.000 1.003 228 T CA -0.635 61.606 62.100 0.235 0.000 0.977 228 T CB 1.446 70.431 68.868 0.195 0.000 0.996 228 T HN 0.856 nan 8.240 nan 0.000 0.448 229 L N -0.167 121.223 121.223 0.278 0.000 2.415 229 L HA 1.006 5.346 4.340 -0.001 0.000 0.256 229 L C -0.657 176.305 176.870 0.153 0.000 1.010 229 L CA -0.768 54.201 54.840 0.216 0.000 0.826 229 L CB 2.183 44.360 42.059 0.197 0.000 1.405 229 L HN 0.536 nan 8.230 nan 0.000 0.410 230 S N 1.766 117.546 115.700 0.132 0.000 2.561 230 S HA 0.821 5.291 4.470 -0.001 0.000 0.303 230 S C -1.450 173.196 174.600 0.078 0.000 1.110 230 S CA -0.458 57.800 58.200 0.096 0.000 1.034 230 S CB 1.075 64.353 63.200 0.128 0.000 1.010 230 S HN 0.899 nan 8.310 nan 0.000 0.482 231 L N 4.640 125.897 121.223 0.056 0.000 2.356 231 L HA 0.634 4.973 4.340 -0.001 0.000 0.277 231 L C -0.415 176.481 176.870 0.045 0.000 0.996 231 L CA -0.318 54.552 54.840 0.050 0.000 0.822 231 L CB 1.844 43.935 42.059 0.054 0.000 1.256 231 L HN 0.746 nan 8.230 nan 0.000 0.413 232 Q N 3.479 123.308 119.800 0.047 0.000 2.286 232 Q HA 0.182 4.522 4.340 -0.001 0.000 0.265 232 Q C -0.061 175.961 176.000 0.038 0.000 1.080 232 Q CA 0.352 56.181 55.803 0.044 0.000 0.906 232 Q CB 0.839 29.606 28.738 0.050 0.000 1.227 232 Q HN 0.770 nan 8.270 nan 0.000 0.409 233 L N 3.730 124.974 121.223 0.035 0.000 2.307 233 L HA 0.284 4.623 4.340 -0.001 0.000 0.211 233 L C 1.441 178.330 176.870 0.032 0.000 1.099 233 L CA 1.694 56.554 54.840 0.034 0.000 0.816 233 L CB -1.157 40.920 42.059 0.030 0.000 0.952 233 L HN 1.013 nan 8.230 nan 0.000 0.455 234 G N -0.009 108.810 108.800 0.032 0.000 2.557 234 G HA2 -0.417 3.543 3.960 -0.001 0.000 0.292 234 G HA3 -0.417 3.543 3.960 -0.001 0.000 0.292 234 G C 0.948 175.865 174.900 0.029 0.000 1.162 234 G CA 0.473 45.591 45.100 0.030 0.000 0.964 234 G HN 0.264 nan 8.290 nan 0.000 0.541 235 N N 2.099 120.815 118.700 0.027 0.000 2.236 235 N HA 0.490 5.229 4.740 -0.001 0.000 0.196 235 N C 0.923 176.450 175.510 0.028 0.000 1.114 235 N CA 0.939 54.005 53.050 0.027 0.000 0.859 235 N CB 0.344 38.845 38.487 0.024 0.000 0.982 235 N HN 0.981 nan 8.380 nan 0.000 0.493 236 A N 1.250 124.087 122.820 0.029 0.000 2.477 236 A HA 0.247 4.566 4.320 -0.001 0.000 0.246 236 A C 0.028 177.631 177.584 0.031 0.000 1.078 236 A CA -0.080 51.974 52.037 0.029 0.000 0.770 236 A CB 0.038 19.057 19.000 0.032 0.000 1.011 236 A HN 0.176 nan 8.150 nan 0.000 0.494 237 K N 1.925 122.344 120.400 0.031 0.000 2.183 237 K HA 0.720 5.039 4.320 -0.001 0.000 0.274 237 K C -1.044 175.576 176.600 0.034 0.000 1.009 237 K CA 0.036 56.344 56.287 0.034 0.000 0.888 237 K CB 1.047 33.568 32.500 0.035 0.000 1.078 237 K HN 0.420 nan 8.250 nan 0.000 0.459 238 I N 3.253 123.845 120.570 0.035 0.000 2.512 238 I HA 0.263 4.432 4.170 -0.001 0.000 0.287 238 I C -0.801 175.340 176.117 0.041 0.000 1.069 238 I CA -0.944 60.375 61.300 0.031 0.000 1.056 238 I CB 1.730 39.742 38.000 0.020 0.000 1.229 238 I HN 0.818 nan 8.210 nan 0.000 0.429 239 N N 4.788 123.524 118.700 0.059 0.000 2.530 239 N HA 0.320 5.060 4.740 -0.001 0.000 0.283 239 N C 0.508 176.090 175.510 0.120 0.000 1.238 239 N CA -0.680 52.437 53.050 0.112 0.000 0.971 239 N CB 0.626 39.188 38.487 0.124 0.000 1.195 239 N HN 0.338 nan 8.380 nan 0.000 0.583 240 F N 0.395 120.378 119.950 0.055 0.000 2.154 240 F HA -0.039 4.487 4.527 -0.001 0.000 0.301 240 F C -0.482 175.374 175.800 0.094 0.000 1.087 240 F CA 1.637 59.681 58.000 0.074 0.000 1.274 240 F CB -1.064 37.967 39.000 0.051 0.000 1.009 240 F HN 0.492 nan 8.300 nan 0.000 0.485 241 P HA -0.104 nan 4.420 nan 0.000 0.220 241 P C 1.807 179.195 177.300 0.147 0.000 1.152 241 P CA 1.554 64.752 63.100 0.163 0.000 0.812 241 P CB -0.094 31.663 31.700 0.095 0.000 0.792 242 I N -0.366 120.262 120.570 0.096 0.000 2.353 242 I HA -0.210 3.960 4.170 -0.001 0.000 0.248 242 I C 2.773 178.921 176.117 0.051 0.000 1.119 242 I CA 1.217 62.551 61.300 0.057 0.000 1.417 242 I CB -0.790 37.226 38.000 0.028 0.000 1.078 242 I HN -0.068 nan 8.210 nan 0.000 0.421 243 Q N 0.542 120.362 119.800 0.033 0.000 1.975 243 Q HA -0.260 4.080 4.340 -0.001 0.000 0.205 243 Q C 2.255 178.277 176.000 0.036 0.000 0.990 243 Q CA 2.235 58.030 55.803 -0.013 0.000 0.845 243 Q CB -0.422 28.227 28.738 -0.148 0.000 0.913 243 Q HN 0.406 nan 8.270 nan 0.000 0.420 244 F N 1.012 120.945 119.950 -0.028 0.000 2.115 244 F HA -0.302 4.224 4.527 -0.000 0.000 0.300 244 F C 1.859 177.663 175.800 0.006 0.000 1.092 244 F CA 1.141 59.146 58.000 0.008 0.000 1.245 244 F CB -0.068 38.967 39.000 0.060 0.000 0.995 244 F HN 0.058 nan 8.300 nan 0.000 0.481 245 L N 0.104 121.431 121.223 0.174 0.000 1.961 245 L HA -0.263 4.076 4.340 -0.001 0.000 0.210 245 L C 2.563 179.419 176.870 -0.024 0.000 1.072 245 L CA 1.642 56.525 54.840 0.071 0.000 0.749 245 L CB -1.408 40.698 42.059 0.078 0.000 0.889 245 L HN 0.171 nan 8.230 nan 0.000 0.432 246 I N -0.404 120.162 120.570 -0.006 0.000 2.229 246 I HA -0.357 3.812 4.170 -0.001 0.000 0.250 246 I C 2.844 178.954 176.117 -0.012 0.000 1.096 246 I CA 1.483 62.792 61.300 0.015 0.000 1.358 246 I CB -1.131 36.900 38.000 0.052 0.000 1.047 246 I HN 0.320 nan 8.210 nan 0.000 0.422 247 S N 0.147 115.796 115.700 -0.085 0.000 2.374 247 S HA -0.237 4.233 4.470 -0.001 0.000 0.227 247 S C 2.218 176.717 174.600 -0.169 0.000 1.037 247 S CA 1.444 59.554 58.200 -0.151 0.000 1.024 247 S CB -0.138 62.897 63.200 -0.275 0.000 0.861 247 S HN 0.310 nan 8.310 nan 0.000 0.456 248 R N 0.693 121.072 120.500 -0.201 0.000 2.073 248 R HA 0.014 4.354 4.340 -0.001 0.000 0.229 248 R C 2.143 178.414 176.300 -0.048 0.000 1.120 248 R CA 1.346 57.360 56.100 -0.143 0.000 0.967 248 R CB -1.015 29.201 30.300 -0.139 0.000 0.862 248 R HN 0.436 nan 8.270 nan 0.000 0.436 249 V N 1.091 120.997 119.914 -0.012 0.000 2.568 249 V HA -0.202 3.918 4.120 -0.001 0.000 0.253 249 V C 2.019 178.155 176.094 0.070 0.000 1.072 249 V CA 1.449 63.775 62.300 0.043 0.000 1.084 249 V CB -0.337 31.535 31.823 0.082 0.000 0.676 249 V HN 0.243 nan 8.190 nan 0.000 0.469 250 L N -1.040 120.217 121.223 0.057 0.000 2.878 250 L HA 0.366 4.706 4.340 -0.001 0.000 0.253 250 L C 0.752 177.645 176.870 0.038 0.000 1.135 250 L CA -0.037 54.852 54.840 0.082 0.000 0.943 250 L CB 0.044 42.178 42.059 0.125 0.000 1.307 250 L HN 0.398 nan 8.230 nan 0.000 0.545 251 N N 1.590 120.288 118.700 -0.005 0.000 2.641 251 N HA -0.179 4.560 4.740 -0.001 0.000 0.267 251 N C -0.742 174.755 175.510 -0.021 0.000 1.087 251 N CA 0.829 53.862 53.050 -0.029 0.000 0.731 251 N CB -0.449 38.032 38.487 -0.010 0.000 0.886 251 N HN 0.467 nan 8.380 nan 0.000 0.547 252 A N 2.119 124.918 122.820 -0.036 0.000 2.594 252 A HA 0.533 4.853 4.320 -0.001 0.000 0.295 252 A C -0.929 176.665 177.584 0.015 0.000 1.071 252 A CA -0.745 51.301 52.037 0.016 0.000 0.685 252 A CB 1.002 19.981 19.000 -0.036 0.000 1.285 252 A HN 0.454 nan 8.150 nan 0.000 0.405 253 H N 0.701 119.743 119.070 -0.045 0.000 2.683 253 H HA 0.489 5.045 4.556 -0.001 0.000 0.339 253 H C -0.741 174.606 175.328 0.031 0.000 1.081 253 H CA 0.581 56.626 56.048 -0.004 0.000 1.432 253 H CB 0.883 30.656 29.762 0.018 0.000 1.462 253 H HN 0.429 nan 8.280 nan 0.000 0.557 254 I N 4.215 124.866 120.570 0.134 0.000 2.569 254 I HA 0.158 4.327 4.170 -0.001 0.000 0.290 254 I C -0.387 175.811 176.117 0.135 0.000 1.088 254 I CA -0.646 60.706 61.300 0.087 0.000 1.047 254 I CB 2.109 40.111 38.000 0.003 0.000 1.237 254 I HN 0.719 nan 8.210 nan 0.000 0.421 255 H N 4.350 123.405 119.070 -0.025 0.000 3.017 255 H HA 0.591 5.147 4.556 -0.001 0.000 0.346 255 H C -1.956 173.348 175.328 -0.040 0.000 1.286 255 H CA -0.845 55.166 56.048 -0.062 0.000 1.120 255 H CB 1.520 31.272 29.762 -0.016 0.000 1.860 255 H HN 0.228 nan 8.280 nan 0.000 0.542 256 V N 1.251 121.154 119.914 -0.018 0.000 2.472 256 V HA 0.256 4.375 4.120 -0.001 0.000 0.290 256 V C -0.042 176.093 176.094 0.068 0.000 1.037 256 V CA -0.510 61.770 62.300 -0.032 0.000 0.908 256 V CB 1.388 33.203 31.823 -0.013 0.000 0.985 256 V HN 0.729 nan 8.190 nan 0.000 0.454 257 E N 3.356 123.575 120.200 0.032 0.000 2.331 257 E HA 0.533 4.882 4.350 -0.001 0.000 0.243 257 E C 0.641 177.274 176.600 0.054 0.000 0.925 257 E CA 0.289 56.740 56.400 0.085 0.000 0.760 257 E CB 1.508 31.269 29.700 0.101 0.000 1.254 257 E HN 0.969 nan 8.360 nan 0.000 0.419 258 G N 4.228 113.064 108.800 0.059 0.000 2.557 258 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.292 258 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.292 258 G C 0.284 175.208 174.900 0.040 0.000 1.162 258 G CA 0.452 45.581 45.100 0.048 0.000 0.964 258 G HN 0.653 nan 8.290 nan 0.000 0.541 259 D N 1.407 121.828 120.400 0.036 0.000 2.463 259 D HA 0.290 4.929 4.640 -0.001 0.000 0.224 259 D C 0.974 177.291 176.300 0.029 0.000 1.174 259 D CA 0.141 54.160 54.000 0.032 0.000 0.829 259 D CB -0.186 40.633 40.800 0.033 0.000 0.993 259 D HN 0.901 nan 8.370 nan 0.000 0.497 260 R N -0.022 120.491 120.500 0.022 0.000 2.599 260 R HA 0.585 4.924 4.340 -0.001 0.000 0.295 260 R C -1.038 175.249 176.300 -0.021 0.000 0.963 260 R CA -1.195 54.912 56.100 0.013 0.000 0.883 260 R CB 1.652 31.965 30.300 0.023 0.000 1.171 260 R HN -0.006 nan 8.270 nan 0.000 0.450 261 L N 3.917 125.129 121.223 -0.018 0.000 2.281 261 L HA 0.361 4.700 4.340 -0.001 0.000 0.285 261 L C -0.804 176.023 176.870 -0.072 0.000 1.074 261 L CA -0.440 54.371 54.840 -0.049 0.000 0.817 261 L CB 0.804 42.859 42.059 -0.007 0.000 1.168 261 L HN 0.569 nan 8.230 nan 0.000 0.434 262 I N 6.901 127.357 120.570 -0.191 0.000 2.377 262 I HA 0.373 4.543 4.170 -0.001 0.000 0.293 262 I C -0.133 175.917 176.117 -0.113 0.000 0.987 262 I CA -0.405 60.773 61.300 -0.202 0.000 1.185 262 I CB 1.270 38.976 38.000 -0.490 0.000 1.341 262 I HN 0.544 nan 8.210 nan 0.000 0.455 263 I N 5.571 126.148 120.570 0.011 0.000 2.418 263 I HA 0.383 4.553 4.170 -0.001 0.000 0.287 263 I C -0.061 176.082 176.117 0.042 0.000 1.008 263 I CA -0.441 60.891 61.300 0.054 0.000 1.104 263 I CB 1.861 39.936 38.000 0.126 0.000 1.264 263 I HN 0.544 nan 8.210 nan 0.000 0.438 264 E N 4.237 124.454 120.200 0.028 0.000 2.277 264 E HA 0.339 4.689 4.350 -0.001 0.000 0.266 264 E C -0.998 175.549 176.600 -0.089 0.000 0.901 264 E CA -0.698 55.692 56.400 -0.017 0.000 0.782 264 E CB 1.605 31.324 29.700 0.031 0.000 1.228 264 E HN 0.519 nan 8.360 nan 0.000 0.424 265 D N 0.343 120.648 120.400 -0.158 0.000 3.012 265 D HA -0.133 4.507 4.640 -0.001 0.000 0.222 265 D C 0.123 176.284 176.300 -0.231 0.000 1.167 265 D CA 1.342 55.246 54.000 -0.160 0.000 0.854 265 D CB -1.351 39.378 40.800 -0.117 0.000 1.107 265 D HN 0.587 nan 8.370 nan 0.000 0.421 266 G N -0.288 108.181 108.800 -0.552 0.000 2.594 266 G HA2 0.460 4.420 3.960 -0.001 0.000 0.243 266 G HA3 0.460 4.420 3.960 -0.001 0.000 0.243 266 G C 0.390 175.001 174.900 -0.482 0.000 1.229 266 G CA 0.475 45.073 45.100 -0.838 0.000 0.843 266 G HN 0.301 nan 8.290 nan 0.000 0.578 267 T N -1.628 112.897 114.554 -0.049 0.000 2.900 267 T HA 0.714 5.064 4.350 -0.001 0.000 0.295 267 T C -0.464 174.437 174.700 0.335 0.000 1.044 267 T CA -0.758 61.444 62.100 0.171 0.000 0.995 267 T CB 1.998 70.919 68.868 0.088 0.000 1.072 267 T HN 0.687 nan 8.240 nan 0.000 0.473 268 I N 1.016 121.767 120.570 0.301 0.000 3.093 268 I HA 0.593 4.763 4.170 -0.001 0.000 0.308 268 I C -0.847 175.364 176.117 0.157 0.000 1.303 268 I CA -0.852 60.562 61.300 0.190 0.000 0.975 268 I CB 2.357 40.417 38.000 0.100 0.000 1.286 268 I HN 1.008 nan 8.210 nan 0.000 0.459 269 S N 4.095 119.847 115.700 0.087 0.000 2.578 269 S HA 0.571 5.040 4.470 -0.001 0.000 0.283 269 S C 0.926 175.552 174.600 0.044 0.000 1.195 269 S CA 0.099 58.349 58.200 0.084 0.000 1.050 269 S CB 1.807 65.037 63.200 0.050 0.000 1.012 269 S HN 0.878 nan 8.310 nan 0.000 0.511 270 A N 2.757 125.625 122.820 0.079 0.000 1.903 270 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 270 A C 2.254 179.816 177.584 -0.037 0.000 1.191 270 A CA 1.899 53.938 52.037 0.004 0.000 0.638 270 A CB -1.048 18.012 19.000 0.099 0.000 0.823 270 A HN 1.003 nan 8.150 nan 0.000 0.451 271 E N 0.090 120.285 120.200 -0.009 0.000 2.077 271 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 271 E C 2.049 178.624 176.600 -0.041 0.000 0.989 271 E CA 1.245 57.631 56.400 -0.022 0.000 0.800 271 E CB -0.568 29.126 29.700 -0.010 0.000 0.746 271 E HN 0.662 nan 8.360 nan 0.000 0.452 272 R N 0.357 120.832 120.500 -0.042 0.000 2.092 272 R HA 0.068 4.407 4.340 -0.001 0.000 0.231 272 R C 2.671 178.916 176.300 -0.092 0.000 1.119 272 R CA 0.755 56.817 56.100 -0.064 0.000 0.970 272 R CB -0.333 29.934 30.300 -0.055 0.000 0.864 272 R HN 0.225 nan 8.270 nan 0.000 0.440 273 L N 0.237 121.399 121.223 -0.103 0.000 2.027 273 L HA -0.159 4.181 4.340 -0.001 0.000 0.206 273 L C 2.458 179.268 176.870 -0.101 0.000 1.074 273 L CA 1.315 56.073 54.840 -0.137 0.000 0.745 273 L CB -0.445 41.468 42.059 -0.243 0.000 0.898 273 L HN 0.204 nan 8.230 nan 0.000 0.433 274 A N -1.209 121.558 122.820 -0.087 0.000 1.883 274 A HA -0.269 4.050 4.320 -0.001 0.000 0.217 274 A C 2.471 180.020 177.584 -0.058 0.000 1.186 274 A CA 2.253 54.253 52.037 -0.061 0.000 0.624 274 A CB -0.890 18.077 19.000 -0.056 0.000 0.822 274 A HN 0.457 nan 8.150 nan 0.000 0.444 275 S N -0.929 114.733 115.700 -0.064 0.000 2.348 275 S HA -0.126 4.343 4.470 -0.001 0.000 0.221 275 S C 1.947 176.502 174.600 -0.076 0.000 1.033 275 S CA 1.443 59.605 58.200 -0.063 0.000 1.010 275 S CB -0.538 62.623 63.200 -0.065 0.000 0.891 275 S HN 0.305 nan 8.310 nan 0.000 0.442 276 V N 2.385 122.236 119.914 -0.106 0.000 2.278 276 V HA -0.245 3.874 4.120 -0.001 0.000 0.251 276 V C 2.133 178.179 176.094 -0.080 0.000 1.062 276 V CA 2.237 64.443 62.300 -0.156 0.000 1.038 276 V CB -0.649 31.040 31.823 -0.222 0.000 0.646 276 V HN 0.532 nan 8.190 nan 0.000 0.447 277 I N -0.334 120.237 120.570 0.000 0.000 2.353 277 I HA -0.163 4.006 4.170 -0.001 0.000 0.248 277 I C 2.477 178.628 176.117 0.057 0.000 1.119 277 I CA 1.429 62.778 61.300 0.082 0.000 1.417 277 I CB -0.542 37.513 38.000 0.092 0.000 1.078 277 I HN 0.261 nan 8.210 nan 0.000 0.421 278 S N 1.011 116.711 115.700 0.001 0.000 2.383 278 S HA -0.172 4.297 4.470 -0.001 0.000 0.229 278 S C 2.110 176.750 174.600 0.066 0.000 1.030 278 S CA 1.697 59.903 58.200 0.011 0.000 1.002 278 S CB -0.482 62.705 63.200 -0.021 0.000 0.829 278 S HN 0.630 nan 8.310 nan 0.000 0.467 279 S N 1.658 117.365 115.700 0.012 0.000 2.500 279 S HA 0.025 4.494 4.470 -0.001 0.000 0.239 279 S C 1.588 176.178 174.600 -0.016 0.000 0.989 279 S CA 0.316 58.513 58.200 -0.005 0.000 0.951 279 S CB -0.466 62.702 63.200 -0.054 0.000 0.759 279 S HN 0.167 nan 8.310 nan 0.000 0.523 280 L N 0.263 121.453 121.223 -0.054 0.000 2.042 280 L HA 0.137 4.477 4.340 -0.001 0.000 0.210 280 L C 1.316 178.035 176.870 -0.252 0.000 1.076 280 L CA 1.347 55.991 54.840 -0.328 0.000 0.749 280 L CB -1.241 40.388 42.059 -0.716 0.000 0.893 280 L HN 0.573 nan 8.230 nan 0.000 0.432 281 Y N 0.000 120.269 120.300 -0.052 0.000 2.660 281 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 281 Y CA 0.000 58.203 58.100 0.172 0.000 1.940 281 Y CB 0.000 38.747 38.460 0.478 0.000 1.050 281 Y HN 0.000 nan 8.280 nan 0.000 0.758