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 3h8c_1_A DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSXWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDT GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDcSSED MDHGVLVVGY GFESXXXXXN KYWLVKNSWG EEWGMGGYVK DATA SEQUENCE MAKDRRNHcG IASAASYPTV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.625 177.584 0.068 0.000 1.274 1 A CA 0.000 52.074 52.037 0.062 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 P HA 0.171 nan 4.420 nan 0.000 0.270 2 P C 0.572 177.918 177.300 0.077 0.000 1.221 2 P CA -0.301 62.824 63.100 0.041 0.000 0.788 2 P CB 0.768 32.456 31.700 -0.021 0.000 0.904 3 R N -0.011 120.498 120.500 0.016 0.000 2.057 3 R HA 0.085 4.420 4.340 -0.008 0.000 0.229 3 R C 0.810 177.129 176.300 0.032 0.000 1.136 3 R CA 1.024 57.147 56.100 0.039 0.000 0.952 3 R CB -0.755 29.587 30.300 0.070 0.000 0.848 3 R HN 0.515 nan 8.270 nan 0.000 0.430 4 S N -0.485 115.127 115.700 -0.147 0.000 2.599 4 S HA 0.630 5.095 4.470 -0.008 0.000 0.294 4 S C -0.892 173.323 174.600 -0.642 0.000 1.094 4 S CA -0.703 57.245 58.200 -0.421 0.000 0.931 4 S CB 3.022 66.079 63.200 -0.238 0.000 1.093 4 S HN -0.084 nan 8.310 nan 0.000 0.488 5 V N 1.676 121.069 119.914 -0.867 0.000 2.932 5 V HA 0.601 4.716 4.120 -0.008 0.000 0.307 5 V C -1.619 174.161 176.094 -0.524 0.000 1.147 5 V CA -0.661 61.200 62.300 -0.732 0.000 0.951 5 V CB 2.269 33.636 31.823 -0.759 0.000 1.031 5 V HN 0.928 nan 8.190 nan 0.000 0.426 6 D N 2.112 122.203 120.400 -0.515 0.000 2.351 6 D HA 0.210 4.846 4.640 -0.008 0.000 0.235 6 D C 0.001 176.108 176.300 -0.322 0.000 1.331 6 D CA -0.412 53.415 54.000 -0.288 0.000 0.959 6 D CB 0.805 41.497 40.800 -0.181 0.000 1.432 6 D HN 0.509 nan 8.370 nan 0.000 0.544 7 W N 2.326 123.577 121.300 -0.082 0.000 2.632 7 W HA 0.001 4.657 4.660 -0.006 0.000 0.248 7 W C 2.110 178.598 176.519 -0.051 0.000 1.259 7 W CA 0.052 57.310 57.345 -0.145 0.000 1.288 7 W CB 0.159 29.498 29.460 -0.201 0.000 1.136 7 W HN 0.249 nan 8.180 nan 0.000 0.640 8 R N 0.329 120.902 120.500 0.121 0.000 2.115 8 R HA -0.101 4.234 4.340 -0.008 0.000 0.226 8 R C 1.563 177.886 176.300 0.037 0.000 1.100 8 R CA 1.276 57.422 56.100 0.078 0.000 0.980 8 R CB -0.386 29.906 30.300 -0.014 0.000 0.875 8 R HN 0.354 nan 8.270 nan 0.000 0.445 9 E N 0.592 120.786 120.200 -0.010 0.000 2.338 9 E HA -0.100 4.245 4.350 -0.008 0.000 0.197 9 E C 1.022 177.650 176.600 0.046 0.000 1.007 9 E CA 0.680 57.069 56.400 -0.018 0.000 0.849 9 E CB 0.212 29.864 29.700 -0.079 0.000 0.774 9 E HN 0.117 nan 8.360 nan 0.000 0.506 10 K N -0.418 120.059 120.400 0.129 0.000 2.399 10 K HA 0.136 4.451 4.320 -0.008 0.000 0.204 10 K C 0.719 177.520 176.600 0.335 0.000 1.023 10 K CA 0.480 56.941 56.287 0.291 0.000 1.127 10 K CB 1.404 34.161 32.500 0.428 0.000 0.856 10 K HN 0.210 nan 8.250 nan 0.000 0.514 11 G N 1.442 110.298 108.800 0.094 0.000 2.147 11 G HA2 -0.297 3.658 3.960 -0.008 0.000 0.244 11 G HA3 -0.297 3.658 3.960 -0.008 0.000 0.244 11 G C 0.363 174.756 174.900 -0.845 0.000 1.005 11 G CA 0.107 45.040 45.100 -0.278 0.000 0.713 11 G HN 0.303 nan 8.290 nan 0.000 0.515 12 Y N -0.538 119.477 120.300 -0.475 0.000 2.510 12 Y HA 0.352 4.897 4.550 -0.009 0.000 0.273 12 Y C 1.634 177.434 175.900 -0.166 0.000 1.119 12 Y CA 0.531 58.411 58.100 -0.365 0.000 1.286 12 Y CB 0.655 39.122 38.460 0.012 0.000 1.061 12 Y HN 0.247 nan 8.280 nan 0.000 0.542 13 V N 0.952 120.912 119.914 0.078 0.000 2.435 13 V HA 0.336 4.451 4.120 -0.008 0.000 0.290 13 V C 0.344 176.477 176.094 0.065 0.000 1.030 13 V CA -1.133 61.234 62.300 0.112 0.000 0.881 13 V CB 1.075 33.024 31.823 0.210 0.000 0.983 13 V HN 0.198 nan 8.190 nan 0.000 0.445 14 T N 3.138 117.735 114.554 0.072 0.000 2.816 14 T HA 0.524 4.869 4.350 -0.008 0.000 0.282 14 T C -2.288 172.471 174.700 0.098 0.000 0.993 14 T CA -1.575 60.562 62.100 0.063 0.000 0.994 14 T CB 1.021 69.922 68.868 0.055 0.000 1.025 14 T HN 0.487 nan 8.240 nan 0.000 0.529 15 P HA 0.188 nan 4.420 nan 0.000 0.272 15 P C -0.512 176.852 177.300 0.106 0.000 1.248 15 P CA -0.630 62.536 63.100 0.110 0.000 0.799 15 P CB 0.187 31.938 31.700 0.084 0.000 0.997 16 V N 0.966 120.948 119.914 0.114 0.000 2.614 16 V HA 0.095 4.211 4.120 -0.008 0.000 0.291 16 V C 0.713 176.825 176.094 0.030 0.000 1.049 16 V CA 0.430 62.762 62.300 0.054 0.000 1.038 16 V CB 0.148 32.015 31.823 0.074 0.000 0.980 16 V HN 0.436 nan 8.190 nan 0.000 0.481 17 K N 3.112 123.500 120.400 -0.021 0.000 2.280 17 K HA 0.481 4.796 4.320 -0.008 0.000 0.234 17 K C -0.487 175.990 176.600 -0.204 0.000 1.028 17 K CA -0.988 55.271 56.287 -0.048 0.000 0.882 17 K CB 1.081 33.622 32.500 0.067 0.000 1.194 17 K HN 0.513 nan 8.250 nan 0.000 0.458 18 N N 1.929 120.468 118.700 -0.268 0.000 2.504 18 N HA 0.006 4.741 4.740 -0.008 0.000 0.280 18 N C 0.122 175.316 175.510 -0.526 0.000 1.052 18 N CA -0.133 52.733 53.050 -0.306 0.000 0.887 18 N CB 1.545 39.984 38.487 -0.079 0.000 1.323 18 N HN 0.653 nan 8.380 nan 0.000 0.509 19 Q N 2.358 121.662 119.800 -0.828 0.000 2.500 19 Q HA 0.104 4.440 4.340 -0.008 0.000 0.213 19 Q C 0.897 176.922 176.000 0.042 0.000 0.974 19 Q CA 0.740 56.142 55.803 -0.668 0.000 0.918 19 Q CB -0.066 28.342 28.738 -0.551 0.000 0.980 19 Q HN 0.696 nan 8.270 nan 0.000 0.505 20 G N 1.498 110.296 108.800 -0.005 0.000 2.601 20 G HA2 -0.334 3.621 3.960 -0.008 0.000 0.261 20 G HA3 -0.334 3.621 3.960 -0.008 0.000 0.261 20 G C -0.708 174.191 174.900 -0.002 0.000 1.289 20 G CA 0.055 45.186 45.100 0.052 0.000 0.920 20 G HN 0.475 nan 8.290 nan 0.000 0.571 21 Q N -0.156 119.646 119.800 0.003 0.000 2.835 21 Q HA 0.456 4.791 4.340 -0.008 0.000 0.235 21 Q C -0.139 175.873 176.000 0.019 0.000 1.313 21 Q CA 0.172 55.958 55.803 -0.027 0.000 1.053 21 Q CB 0.585 29.297 28.738 -0.042 0.000 1.443 21 Q HN 0.862 nan 8.270 nan 0.000 0.576 22 c N -0.574 118.062 118.600 0.059 0.000 2.931 22 c HA 0.536 5.101 4.570 -0.008 0.000 0.370 22 c C 0.850 175.021 174.090 0.136 0.000 1.071 22 c CA -0.469 55.925 56.329 0.107 0.000 1.266 22 c CB 1.106 43.716 42.510 0.166 0.000 1.691 22 c HN 0.824 nan 8.230 nan 0.000 0.511 23 G N 4.471 113.359 108.800 0.147 0.000 3.353 23 G HA2 0.409 4.364 3.960 -0.008 0.000 0.247 23 G HA3 0.409 4.364 3.960 -0.008 0.000 0.247 23 G C 0.477 175.549 174.900 0.286 0.000 1.025 23 G CA 0.672 45.888 45.100 0.194 0.000 1.863 23 G HN 1.300 nan 8.290 nan 0.000 0.635 27 A N 1.397 123.515 122.820 -1.169 0.000 1.898 27 A HA 0.039 4.354 4.320 -0.008 0.000 0.216 27 A C 1.760 178.954 177.584 -0.651 0.000 1.181 27 A CA 1.983 53.367 52.037 -1.088 0.000 0.620 27 A CB -1.208 16.870 19.000 -1.537 0.000 0.819 27 A HN 0.181 nan 8.150 nan 0.000 0.442 28 F N -0.171 119.502 119.950 -0.463 0.000 2.206 28 F HA -0.084 4.439 4.527 -0.007 0.000 0.298 28 F C 2.923 178.584 175.800 -0.232 0.000 1.090 28 F CA 1.378 59.186 58.000 -0.321 0.000 1.323 28 F CB -0.427 38.383 39.000 -0.316 0.000 1.028 28 F HN 0.246 nan 8.300 nan 0.000 0.492 29 S N -0.069 115.587 115.700 -0.074 0.000 2.368 29 S HA -0.184 4.281 4.470 -0.008 0.000 0.225 29 S C 2.311 176.887 174.600 -0.039 0.000 1.030 29 S CA 1.188 59.340 58.200 -0.081 0.000 0.999 29 S CB -0.531 62.593 63.200 -0.125 0.000 0.844 29 S HN 0.299 nan 8.310 nan 0.000 0.459 30 A N 1.041 123.790 122.820 -0.117 0.000 1.858 30 A HA -0.089 4.227 4.320 -0.008 0.000 0.216 30 A C 2.494 180.123 177.584 0.074 0.000 1.190 30 A CA 2.517 54.500 52.037 -0.090 0.000 0.617 30 A CB -1.808 17.025 19.000 -0.277 0.000 0.827 30 A HN 0.763 nan 8.150 nan 0.000 0.443 31 T N -2.187 112.333 114.554 -0.057 0.000 2.759 31 T HA -0.044 4.301 4.350 -0.008 0.000 0.269 31 T C 1.907 176.629 174.700 0.037 0.000 1.042 31 T CA 1.739 63.823 62.100 -0.027 0.000 1.140 31 T CB -1.120 67.659 68.868 -0.149 0.000 0.864 31 T HN 0.491 nan 8.240 nan 0.000 0.455 32 G N 1.537 110.356 108.800 0.032 0.000 2.446 32 G HA2 -0.000 3.955 3.960 -0.008 0.000 0.217 32 G HA3 -0.000 3.955 3.960 -0.008 0.000 0.217 32 G C 1.949 176.909 174.900 0.101 0.000 1.168 32 G CA 1.017 46.154 45.100 0.062 0.000 0.771 32 G HN 0.767 nan 8.290 nan 0.000 0.551 33 A N 0.141 123.049 122.820 0.147 0.000 1.930 33 A HA 0.172 4.487 4.320 -0.008 0.000 0.217 33 A C 2.403 180.071 177.584 0.140 0.000 1.175 33 A CA 1.206 53.345 52.037 0.170 0.000 0.627 33 A CB -0.382 18.794 19.000 0.294 0.000 0.815 33 A HN 0.361 nan 8.150 nan 0.000 0.443 34 L N -0.657 120.675 121.223 0.181 0.000 2.027 34 L HA -0.191 4.144 4.340 -0.008 0.000 0.206 34 L C 2.598 179.525 176.870 0.095 0.000 1.074 34 L CA 1.775 56.695 54.840 0.134 0.000 0.745 34 L CB -0.429 41.738 42.059 0.180 0.000 0.898 34 L HN 0.510 nan 8.230 nan 0.000 0.433 35 E N -0.545 119.710 120.200 0.092 0.000 2.097 35 E HA -0.227 4.118 4.350 -0.008 0.000 0.196 35 E C 1.979 178.630 176.600 0.086 0.000 1.000 35 E CA 1.192 57.640 56.400 0.080 0.000 0.804 35 E CB -0.329 29.410 29.700 0.066 0.000 0.740 35 E HN 0.632 nan 8.360 nan 0.000 0.454 36 G N 0.570 109.428 108.800 0.096 0.000 2.408 36 G HA2 -0.249 3.706 3.960 -0.008 0.000 0.217 36 G HA3 -0.249 3.706 3.960 -0.008 0.000 0.217 36 G C 1.519 176.468 174.900 0.082 0.000 1.150 36 G CA 0.349 45.528 45.100 0.131 0.000 0.776 36 G HN 0.067 nan 8.290 nan 0.000 0.542 37 Q N -0.146 119.686 119.800 0.053 0.000 2.049 37 Q HA 0.059 4.395 4.340 -0.008 0.000 0.198 37 Q C 2.774 178.770 176.000 -0.007 0.000 0.971 37 Q CA 0.681 56.495 55.803 0.018 0.000 0.833 37 Q CB -0.494 28.257 28.738 0.022 0.000 0.896 37 Q HN 0.321 nan 8.270 nan 0.000 0.434 38 M N -0.157 119.455 119.600 0.019 0.000 2.106 38 M HA -0.162 4.313 4.480 -0.008 0.000 0.259 38 M C 2.106 178.389 176.300 -0.029 0.000 1.068 38 M CA 1.214 56.519 55.300 0.009 0.000 1.100 38 M CB -1.225 31.403 32.600 0.046 0.000 1.351 38 M HN 0.143 nan 8.290 nan 0.000 0.404 39 F N 1.203 121.050 119.950 -0.172 0.000 2.069 39 F HA -0.238 4.284 4.527 -0.007 0.000 0.298 39 F C 2.684 178.277 175.800 -0.345 0.000 1.113 39 F CA 2.139 59.975 58.000 -0.274 0.000 1.214 39 F CB -0.540 38.211 39.000 -0.416 0.000 0.978 39 F HN 0.134 nan 8.300 nan 0.000 0.474 40 R N 0.576 120.826 120.500 -0.416 0.000 2.159 40 R HA -0.216 4.119 4.340 -0.008 0.000 0.237 40 R C 2.255 178.408 176.300 -0.245 0.000 1.131 40 R CA 1.865 57.756 56.100 -0.348 0.000 0.982 40 R CB -0.321 29.942 30.300 -0.060 0.000 0.868 40 R HN 0.439 nan 8.270 nan 0.000 0.453 41 K N -0.411 119.871 120.400 -0.196 0.000 2.054 41 K HA -0.052 4.264 4.320 -0.008 0.000 0.207 41 K C 1.942 178.445 176.600 -0.162 0.000 1.031 41 K CA 1.573 57.781 56.287 -0.133 0.000 0.952 41 K CB -0.071 32.385 32.500 -0.072 0.000 0.775 41 K HN 0.254 nan 8.250 nan 0.000 0.447 42 T N -3.090 111.364 114.554 -0.166 0.000 3.043 42 T HA 0.163 4.508 4.350 -0.008 0.000 0.263 42 T C 1.462 176.025 174.700 -0.229 0.000 1.094 42 T CA 0.926 62.939 62.100 -0.146 0.000 1.127 42 T CB 0.058 68.879 68.868 -0.078 0.000 0.905 42 T HN 0.552 nan 8.240 nan 0.000 0.490 43 G N 1.476 110.003 108.800 -0.455 0.000 2.195 43 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.246 43 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.246 43 G C 0.169 174.811 174.900 -0.431 0.000 0.984 43 G CA -0.088 44.619 45.100 -0.655 0.000 0.633 43 G HN 0.687 nan 8.290 nan 0.000 0.525 44 R N -0.256 120.160 120.500 -0.141 0.000 2.338 44 R HA 0.600 4.935 4.340 -0.008 0.000 0.317 44 R C -0.685 175.797 176.300 0.303 0.000 0.968 44 R CA -0.846 55.326 56.100 0.121 0.000 0.849 44 R CB 1.830 32.166 30.300 0.060 0.000 1.128 44 R HN 0.204 nan 8.270 nan 0.000 0.448 45 L N 4.902 126.354 121.223 0.382 0.000 2.257 45 L HA 0.445 4.780 4.340 -0.008 0.000 0.290 45 L C -1.268 175.672 176.870 0.117 0.000 1.044 45 L CA -0.163 54.809 54.840 0.220 0.000 0.810 45 L CB 0.749 42.807 42.059 -0.001 0.000 1.193 45 L HN 0.478 nan 8.230 nan 0.000 0.425 46 I N 3.892 124.521 120.570 0.098 0.000 2.499 46 I HA 0.325 4.490 4.170 -0.008 0.000 0.288 46 I C 0.116 176.272 176.117 0.065 0.000 1.048 46 I CA -0.234 61.112 61.300 0.077 0.000 1.062 46 I CB 2.023 40.071 38.000 0.079 0.000 1.238 46 I HN 0.567 nan 8.210 nan 0.000 0.426 47 S N 6.191 121.924 115.700 0.056 0.000 2.537 47 S HA 0.443 4.908 4.470 -0.008 0.000 0.286 47 S C -0.164 174.461 174.600 0.041 0.000 1.299 47 S CA -0.160 58.066 58.200 0.044 0.000 1.067 47 S CB 0.085 63.311 63.200 0.044 0.000 0.864 47 S HN 0.435 nan 8.310 nan 0.000 0.494 48 L N 3.433 124.668 121.223 0.020 0.000 2.358 48 L HA 0.484 4.819 4.340 -0.008 0.000 0.268 48 L C 0.574 177.417 176.870 -0.046 0.000 1.032 48 L CA -0.769 54.078 54.840 0.011 0.000 0.805 48 L CB 1.530 43.597 42.059 0.014 0.000 1.253 48 L HN 0.574 nan 8.230 nan 0.000 0.452 49 S N -0.113 115.560 115.700 -0.045 0.000 2.439 49 S HA 0.151 4.616 4.470 -0.008 0.000 0.282 49 S C 0.529 174.969 174.600 -0.268 0.000 1.170 49 S CA -0.521 57.610 58.200 -0.116 0.000 1.054 49 S CB 0.741 63.900 63.200 -0.069 0.000 0.956 49 S HN 0.607 nan 8.310 nan 0.000 0.490 50 E N 3.127 123.096 120.200 -0.386 0.000 2.170 50 E HA -0.037 4.308 4.350 -0.008 0.000 0.191 50 E C 1.835 178.209 176.600 -0.376 0.000 0.981 50 E CA 0.596 56.636 56.400 -0.600 0.000 0.830 50 E CB -0.094 28.829 29.700 -1.295 0.000 0.775 50 E HN 0.715 nan 8.360 nan 0.000 0.470 51 Q N 0.775 120.466 119.800 -0.182 0.000 2.170 51 Q HA -0.123 4.212 4.340 -0.008 0.000 0.203 51 Q C 1.682 177.335 176.000 -0.577 0.000 0.976 51 Q CA 1.692 57.363 55.803 -0.219 0.000 0.858 51 Q CB -0.250 28.440 28.738 -0.081 0.000 0.907 51 Q HN 0.377 nan 8.270 nan 0.000 0.433 52 N N -1.235 116.938 118.700 -0.878 0.000 2.084 52 N HA -0.144 4.591 4.740 -0.008 0.000 0.190 52 N C 1.579 176.813 175.510 -0.460 0.000 1.030 52 N CA 1.049 53.545 53.050 -0.924 0.000 0.849 52 N CB -0.042 38.134 38.487 -0.519 0.000 1.012 52 N HN 0.272 nan 8.380 nan 0.000 0.423 53 L N 0.311 121.305 121.223 -0.381 0.000 2.027 53 L HA -0.133 4.202 4.340 -0.008 0.000 0.206 53 L C 2.352 179.136 176.870 -0.144 0.000 1.074 53 L CA 0.777 55.429 54.840 -0.314 0.000 0.745 53 L CB -0.429 41.440 42.059 -0.317 0.000 0.898 53 L HN 0.108 nan 8.230 nan 0.000 0.433 54 V N -0.172 119.643 119.914 -0.165 0.000 2.407 54 V HA -0.286 3.829 4.120 -0.008 0.000 0.248 54 V C 1.962 178.071 176.094 0.025 0.000 1.055 54 V CA 1.851 64.176 62.300 0.041 0.000 1.049 54 V CB -0.477 31.336 31.823 -0.017 0.000 0.662 54 V HN 0.454 nan 8.190 nan 0.000 0.455 55 D N -1.015 119.344 120.400 -0.068 0.000 2.213 55 D HA -0.033 4.602 4.640 -0.008 0.000 0.205 55 D C 1.739 178.020 176.300 -0.032 0.000 0.961 55 D CA 1.340 55.333 54.000 -0.012 0.000 0.853 55 D CB 0.019 40.863 40.800 0.074 0.000 0.967 55 D HN 0.519 nan 8.370 nan 0.000 0.496 56 c N 0.332 118.840 118.600 -0.153 0.000 3.183 56 c HA 0.161 4.726 4.570 -0.008 0.000 0.285 56 c C 1.848 175.726 174.090 -0.353 0.000 1.313 56 c CA -0.337 55.887 56.329 -0.175 0.000 1.711 56 c CB -0.667 41.799 42.510 -0.074 0.000 2.135 56 c HN 0.209 nan 8.230 nan 0.000 0.651 57 S N 0.761 116.192 115.700 -0.448 0.000 2.679 57 S HA 0.205 4.670 4.470 -0.008 0.000 0.233 57 S C 1.480 175.973 174.600 -0.178 0.000 0.951 57 S CA 0.595 58.581 58.200 -0.357 0.000 0.973 57 S CB -0.299 62.712 63.200 -0.316 0.000 0.778 57 S HN 0.569 nan 8.310 nan 0.000 0.477 58 G N 2.993 111.717 108.800 -0.128 0.000 2.402 58 G HA2 -0.049 3.906 3.960 -0.008 0.000 0.216 58 G HA3 -0.049 3.906 3.960 -0.008 0.000 0.216 58 G C -0.697 174.121 174.900 -0.136 0.000 1.162 58 G CA 0.456 45.482 45.100 -0.123 0.000 0.777 58 G HN 0.519 nan 8.290 nan 0.000 0.539 59 P HA -0.093 nan 4.420 nan 0.000 0.215 59 P C 1.643 178.852 177.300 -0.153 0.000 1.153 59 P CA 1.107 64.160 63.100 -0.079 0.000 0.853 59 P CB 0.045 31.740 31.700 -0.007 0.000 0.788 60 Q N -1.946 117.755 119.800 -0.164 0.000 2.369 60 Q HA 0.166 4.501 4.340 -0.008 0.000 0.206 60 Q C 1.523 177.048 176.000 -0.792 0.000 0.963 60 Q CA 1.388 57.011 55.803 -0.299 0.000 0.894 60 Q CB -0.618 28.052 28.738 -0.113 0.000 0.965 60 Q HN 0.315 nan 8.270 nan 0.000 0.475 61 G N -1.254 107.152 108.800 -0.657 0.000 2.227 61 G HA2 -0.160 3.795 3.960 -0.008 0.000 0.168 61 G HA3 -0.160 3.795 3.960 -0.008 0.000 0.168 61 G C -0.088 174.549 174.900 -0.438 0.000 1.006 61 G CA -0.501 44.114 45.100 -0.808 0.000 0.684 61 G HN 0.186 nan 8.290 nan 0.000 0.489 62 N N 0.974 119.439 118.700 -0.392 0.000 2.513 62 N HA 0.407 5.142 4.740 -0.008 0.000 0.274 62 N C 0.233 175.554 175.510 -0.315 0.000 1.189 62 N CA 0.055 52.804 53.050 -0.502 0.000 0.975 62 N CB 0.863 38.784 38.487 -0.943 0.000 1.157 62 N HN 0.195 nan 8.380 nan 0.000 0.465 63 E N 0.671 120.706 120.200 -0.276 0.000 2.736 63 E HA 0.195 4.540 4.350 -0.008 0.000 0.208 63 E C 1.114 177.741 176.600 0.044 0.000 0.996 63 E CA -0.438 55.907 56.400 -0.092 0.000 1.104 63 E CB -0.055 29.600 29.700 -0.074 0.000 1.111 63 E HN 0.846 nan 8.360 nan 0.000 0.455 64 G N 1.310 110.208 108.800 0.163 0.000 2.651 64 G HA2 -0.423 3.532 3.960 -0.008 0.000 0.315 64 G HA3 -0.423 3.532 3.960 -0.008 0.000 0.315 64 G C 1.206 176.325 174.900 0.364 0.000 1.258 64 G CA 0.497 45.784 45.100 0.311 0.000 1.002 64 G HN 0.457 nan 8.290 nan 0.000 0.551 65 c N 1.696 120.421 118.600 0.208 0.000 2.511 65 c HA 0.168 4.733 4.570 -0.008 0.000 0.277 65 c C 2.090 176.280 174.090 0.167 0.000 1.451 65 c CA 0.898 57.338 56.329 0.185 0.000 1.735 65 c CB -1.441 41.132 42.510 0.105 0.000 1.704 65 c HN 0.550 nan 8.230 nan 0.000 0.571 66 N N 0.424 119.213 118.700 0.148 0.000 2.230 66 N HA 0.268 5.003 4.740 -0.008 0.000 0.202 66 N C 0.644 176.204 175.510 0.083 0.000 1.119 66 N CA 0.758 53.863 53.050 0.091 0.000 0.851 66 N CB 0.865 39.377 38.487 0.041 0.000 0.990 66 N HN 0.607 nan 8.380 nan 0.000 0.497 67 G N -1.128 107.767 108.800 0.157 0.000 2.340 67 G HA2 0.374 4.329 3.960 -0.008 0.000 0.527 67 G HA3 0.374 4.329 3.960 -0.008 0.000 0.527 67 G C -0.715 173.914 174.900 -0.451 0.000 1.381 67 G CA -0.457 44.658 45.100 0.025 0.000 1.001 67 G HN 0.419 nan 8.290 nan 0.000 0.626 68 G N -1.549 106.799 108.800 -0.754 0.000 2.315 68 G HA2 0.628 4.583 3.960 -0.008 0.000 0.294 68 G HA3 0.628 4.583 3.960 -0.008 0.000 0.294 68 G C -1.688 172.760 174.900 -0.754 0.000 1.300 68 G CA -0.275 44.037 45.100 -1.315 0.000 0.843 68 G HN 1.297 nan 8.290 nan 0.000 0.527 69 L N -0.096 120.733 121.223 -0.656 0.000 2.371 69 L HA 0.444 4.779 4.340 -0.008 0.000 0.262 69 L C 1.112 177.799 176.870 -0.304 0.000 1.006 69 L CA -1.087 53.478 54.840 -0.459 0.000 0.818 69 L CB 2.190 43.747 42.059 -0.837 0.000 1.354 69 L HN 0.609 nan 8.230 nan 0.000 0.415 70 M N 0.045 119.460 119.600 -0.308 0.000 2.175 70 M HA -0.116 4.359 4.480 -0.008 0.000 0.264 70 M C 1.272 176.996 176.300 -0.959 0.000 1.063 70 M CA 1.475 56.454 55.300 -0.535 0.000 1.119 70 M CB -0.405 31.909 32.600 -0.476 0.000 1.377 70 M HN 0.516 nan 8.290 nan 0.000 0.415 71 D N -1.005 118.956 120.400 -0.731 0.000 2.178 71 D HA -0.137 4.498 4.640 -0.008 0.000 0.202 71 D C 1.848 177.849 176.300 -0.499 0.000 0.974 71 D CA 1.223 54.718 54.000 -0.840 0.000 0.841 71 D CB -0.263 40.059 40.800 -0.797 0.000 0.953 71 D HN 0.325 nan 8.370 nan 0.000 0.478 72 Y N 0.997 121.066 120.300 -0.385 0.000 2.352 72 Y HA 0.052 4.596 4.550 -0.010 0.000 0.292 72 Y C 2.339 178.150 175.900 -0.149 0.000 1.136 72 Y CA 0.083 58.039 58.100 -0.240 0.000 1.227 72 Y CB -0.889 37.392 38.460 -0.299 0.000 0.991 72 Y HN -0.074 nan 8.280 nan 0.000 0.545 73 A N -0.449 122.333 122.820 -0.065 0.000 1.874 73 A HA -0.078 4.237 4.320 -0.008 0.000 0.214 73 A C 1.913 179.548 177.584 0.085 0.000 1.189 73 A CA 1.059 53.112 52.037 0.027 0.000 0.615 73 A CB -1.072 17.891 19.000 -0.061 0.000 0.830 73 A HN 0.257 nan 8.150 nan 0.000 0.443 74 F N 0.139 120.093 119.950 0.008 0.000 2.134 74 F HA -0.159 4.365 4.527 -0.006 0.000 0.299 74 F C 2.529 178.400 175.800 0.119 0.000 1.097 74 F CA 1.457 59.478 58.000 0.034 0.000 1.264 74 F CB -1.174 37.788 39.000 -0.064 0.000 1.001 74 F HN 0.270 nan 8.300 nan 0.000 0.479 75 Q N -0.144 119.830 119.800 0.290 0.000 2.030 75 Q HA -0.271 4.064 4.340 -0.008 0.000 0.204 75 Q C 2.215 178.317 176.000 0.170 0.000 0.986 75 Q CA 2.025 57.997 55.803 0.283 0.000 0.843 75 Q CB -1.071 27.826 28.738 0.264 0.000 0.904 75 Q HN 0.521 nan 8.270 nan 0.000 0.420 76 Y N -0.301 120.037 120.300 0.064 0.000 2.114 76 Y HA -0.231 4.316 4.550 -0.005 0.000 0.282 76 Y C 1.900 177.802 175.900 0.003 0.000 1.165 76 Y CA 1.965 60.071 58.100 0.010 0.000 1.148 76 Y CB -0.502 37.955 38.460 -0.004 0.000 0.972 76 Y HN 0.015 nan 8.280 nan 0.000 0.504 77 V N 1.071 120.973 119.914 -0.020 0.000 2.568 77 V HA -0.332 3.783 4.120 -0.008 0.000 0.253 77 V C 2.409 178.429 176.094 -0.123 0.000 1.072 77 V CA 2.267 64.507 62.300 -0.100 0.000 1.084 77 V CB -0.827 31.085 31.823 0.149 0.000 0.676 77 V HN 0.575 nan 8.190 nan 0.000 0.469 78 Q N -0.224 119.558 119.800 -0.031 0.000 2.062 78 Q HA -0.176 4.159 4.340 -0.008 0.000 0.196 78 Q C 1.831 177.779 176.000 -0.086 0.000 0.967 78 Q CA 1.572 57.365 55.803 -0.016 0.000 0.832 78 Q CB -0.008 28.773 28.738 0.071 0.000 0.899 78 Q HN 0.594 nan 8.270 nan 0.000 0.442 79 D N 0.112 120.439 120.400 -0.120 0.000 2.269 79 D HA -0.103 4.533 4.640 -0.008 0.000 0.208 79 D C 1.056 177.225 176.300 -0.220 0.000 0.963 79 D CA 0.824 54.744 54.000 -0.133 0.000 0.864 79 D CB -0.145 40.598 40.800 -0.096 0.000 0.936 79 D HN 0.272 nan 8.370 nan 0.000 0.505 80 N N -0.014 118.443 118.700 -0.404 0.000 2.325 80 N HA 0.056 4.791 4.740 -0.008 0.000 0.182 80 N C 0.493 175.822 175.510 -0.303 0.000 1.088 80 N CA 0.658 53.413 53.050 -0.492 0.000 0.879 80 N CB 0.428 38.280 38.487 -1.060 0.000 0.983 80 N HN 0.028 nan 8.380 nan 0.000 0.471 81 G N -0.219 108.463 108.800 -0.197 0.000 2.363 81 G HA2 0.182 4.137 3.960 -0.008 0.000 0.286 81 G HA3 0.182 4.137 3.960 -0.008 0.000 0.286 81 G C 0.333 175.226 174.900 -0.011 0.000 0.975 81 G CA 0.615 45.671 45.100 -0.074 0.000 1.309 81 G HN 0.860 nan 8.290 nan 0.000 0.491 82 G N -1.378 107.410 108.800 -0.020 0.000 2.406 82 G HA2 0.517 4.472 3.960 -0.008 0.000 0.680 82 G HA3 0.517 4.472 3.960 -0.008 0.000 0.680 82 G C -1.146 173.829 174.900 0.125 0.000 1.338 82 G CA -0.173 44.993 45.100 0.110 0.000 0.941 82 G HN 1.985 nan 8.290 nan 0.000 0.633 83 L N 0.265 121.654 121.223 0.277 0.000 2.526 83 L HA 0.659 4.994 4.340 -0.008 0.000 0.263 83 L C -0.931 176.156 176.870 0.363 0.000 0.943 83 L CA -0.797 54.246 54.840 0.340 0.000 0.859 83 L CB 2.036 44.220 42.059 0.209 0.000 1.313 83 L HN 0.638 nan 8.230 nan 0.000 0.406 84 D N 2.345 123.014 120.400 0.449 0.000 2.414 84 D HA 0.242 4.877 4.640 -0.008 0.000 0.242 84 D C 0.238 176.668 176.300 0.217 0.000 1.129 84 D CA 0.398 54.596 54.000 0.330 0.000 0.885 84 D CB 1.251 42.298 40.800 0.411 0.000 1.198 84 D HN 0.696 nan 8.370 nan 0.000 0.437 85 S N 1.081 116.889 115.700 0.180 0.000 2.589 85 S HA -0.028 4.437 4.470 -0.008 0.000 0.265 85 S C 1.219 175.881 174.600 0.104 0.000 1.342 85 S CA -0.419 57.854 58.200 0.122 0.000 1.005 85 S CB 1.305 64.570 63.200 0.108 0.000 0.909 85 S HN 0.461 nan 8.310 nan 0.000 0.555 86 E N 0.625 120.867 120.200 0.071 0.000 2.077 86 E HA -0.197 4.148 4.350 -0.008 0.000 0.193 86 E C 1.935 178.580 176.600 0.075 0.000 0.989 86 E CA 1.927 58.365 56.400 0.064 0.000 0.800 86 E CB -0.362 29.365 29.700 0.045 0.000 0.746 86 E HN 0.847 nan 8.360 nan 0.000 0.452 87 E N -0.181 120.051 120.200 0.053 0.000 2.031 87 E HA -0.217 4.128 4.350 -0.008 0.000 0.193 87 E C 2.012 178.602 176.600 -0.017 0.000 0.994 87 E CA 1.805 58.221 56.400 0.026 0.000 0.800 87 E CB -0.215 29.497 29.700 0.022 0.000 0.752 87 E HN 0.389 nan 8.360 nan 0.000 0.447 88 S N -0.656 115.016 115.700 -0.048 0.000 2.382 88 S HA -0.191 4.274 4.470 -0.008 0.000 0.228 88 S C 0.979 175.507 174.600 -0.120 0.000 1.027 88 S CA 0.739 58.811 58.200 -0.213 0.000 0.991 88 S CB -0.220 62.806 63.200 -0.290 0.000 0.823 88 S HN 0.376 nan 8.310 nan 0.000 0.469 89 Y N 4.203 124.453 120.300 -0.083 0.000 2.837 89 Y HA 0.478 5.023 4.550 -0.009 0.000 0.356 89 Y C -2.669 173.231 175.900 0.000 0.000 1.035 89 Y CA -3.654 54.425 58.100 -0.035 0.000 1.165 89 Y CB 0.716 39.187 38.460 0.018 0.000 1.147 89 Y HN 0.172 nan 8.280 nan 0.000 0.628 90 P HA -0.097 nan 4.420 nan 0.000 0.268 90 P C -0.704 176.721 177.300 0.210 0.000 1.208 90 P CA 0.228 63.429 63.100 0.168 0.000 0.777 90 P CB 1.060 32.815 31.700 0.091 0.000 0.875 91 Y N 1.549 121.889 120.300 0.068 0.000 2.335 91 Y HA 0.112 4.657 4.550 -0.008 0.000 0.331 91 Y C 1.164 177.105 175.900 0.068 0.000 1.094 91 Y CA 0.356 58.489 58.100 0.055 0.000 1.253 91 Y CB 0.791 39.297 38.460 0.077 0.000 1.203 91 Y HN 0.429 nan 8.280 nan 0.000 0.508 92 E N 4.015 123.860 120.200 -0.593 0.000 2.630 92 E HA 0.327 4.672 4.350 -0.008 0.000 0.218 92 E C 0.472 176.762 176.600 -0.517 0.000 0.977 92 E CA 0.352 56.515 56.400 -0.395 0.000 1.038 92 E CB 0.580 30.170 29.700 -0.184 0.000 1.051 92 E HN 0.807 nan 8.360 nan 0.000 0.487 93 A N 1.187 123.338 122.820 -1.115 0.000 2.704 93 A HA -0.213 4.102 4.320 -0.008 0.000 0.299 93 A C 0.389 177.847 177.584 -0.210 0.000 1.507 93 A CA 1.624 53.349 52.037 -0.520 0.000 0.776 93 A CB -1.986 16.954 19.000 -0.100 0.000 1.027 93 A HN 0.251 nan 8.150 nan 0.000 0.475 94 T N -1.838 112.586 114.554 -0.216 0.000 2.893 94 T HA 0.436 4.781 4.350 -0.008 0.000 0.337 94 T C -1.058 173.602 174.700 -0.066 0.000 1.587 94 T CA 0.206 62.252 62.100 -0.090 0.000 1.066 94 T CB 1.285 70.109 68.868 -0.073 0.000 1.414 94 T HN 0.876 nan 8.240 nan 0.000 0.488 95 E N 2.582 122.772 120.200 -0.016 0.000 2.257 95 E HA 0.356 4.701 4.350 -0.008 0.000 0.278 95 E C -0.004 176.601 176.600 0.008 0.000 1.049 95 E CA -0.282 56.122 56.400 0.006 0.000 0.876 95 E CB 0.464 30.180 29.700 0.026 0.000 1.035 95 E HN 0.432 nan 8.360 nan 0.000 0.419 96 E N 2.077 122.292 120.200 0.024 0.000 2.450 96 E HA 0.260 4.605 4.350 -0.008 0.000 0.248 96 E C -0.454 176.181 176.600 0.058 0.000 0.930 96 E CA -0.789 55.634 56.400 0.038 0.000 0.854 96 E CB 0.963 30.695 29.700 0.054 0.000 1.355 96 E HN 0.572 nan 8.360 nan 0.000 0.402 97 S N -0.621 115.115 115.700 0.060 0.000 2.584 97 S HA 0.127 4.592 4.470 -0.008 0.000 0.273 97 S C 0.525 175.196 174.600 0.119 0.000 1.311 97 S CA -0.903 57.338 58.200 0.068 0.000 1.034 97 S CB 0.666 63.893 63.200 0.045 0.000 0.939 97 S HN 0.599 nan 8.310 nan 0.000 0.513 98 c N 3.174 121.850 118.600 0.127 0.000 2.634 98 c HA 0.301 4.866 4.570 -0.008 0.000 0.418 98 c C 0.811 175.024 174.090 0.206 0.000 1.373 98 c CA -0.068 56.382 56.329 0.201 0.000 1.756 98 c CB -1.323 41.289 42.510 0.170 0.000 2.589 98 c HN 0.991 nan 8.230 nan 0.000 0.602 99 K N 4.673 125.249 120.400 0.293 0.000 2.706 99 K HA 0.065 4.380 4.320 -0.008 0.000 0.203 99 K C -0.474 176.226 176.600 0.166 0.000 1.102 99 K CA -0.360 55.973 56.287 0.076 0.000 1.058 99 K CB 0.300 32.648 32.500 -0.254 0.000 0.779 99 K HN 0.773 nan 8.250 nan 0.000 0.483 100 Y N 2.479 122.968 120.300 0.314 0.000 2.805 100 Y HA -0.046 4.499 4.550 -0.009 0.000 0.337 100 Y C -0.036 175.991 175.900 0.213 0.000 1.252 100 Y CA 0.401 58.705 58.100 0.340 0.000 1.515 100 Y CB 0.407 39.057 38.460 0.318 0.000 1.305 100 Y HN 0.120 nan 8.280 nan 0.000 0.600 101 N N 7.301 125.582 118.700 -0.697 0.000 2.581 101 N HA 0.251 4.986 4.740 -0.008 0.000 0.279 101 N C -2.543 172.558 175.510 -0.683 0.000 1.124 101 N CA -1.863 50.899 53.050 -0.479 0.000 0.833 101 N CB 1.988 40.488 38.487 0.022 0.000 1.338 101 N HN 0.300 nan 8.380 nan 0.000 0.533 102 P HA -0.198 nan 4.420 nan 0.000 0.218 102 P C 1.151 178.313 177.300 -0.230 0.000 1.150 102 P CA 1.333 64.264 63.100 -0.281 0.000 0.841 102 P CB 0.413 32.073 31.700 -0.066 0.000 0.784 103 K N -1.454 118.732 120.400 -0.358 0.000 2.280 103 K HA -0.167 4.148 4.320 -0.008 0.000 0.202 103 K C 0.837 177.091 176.600 -0.576 0.000 1.047 103 K CA 1.304 57.289 56.287 -0.504 0.000 0.942 103 K CB -0.213 31.845 32.500 -0.737 0.000 0.739 103 K HN 0.190 nan 8.250 nan 0.000 0.457 104 Y N -0.302 119.945 120.300 -0.088 0.000 2.467 104 Y HA 0.217 4.762 4.550 -0.008 0.000 0.250 104 Y C 0.636 176.547 175.900 0.018 0.000 1.155 104 Y CA -0.439 57.642 58.100 -0.032 0.000 1.249 104 Y CB 0.406 38.848 38.460 -0.030 0.000 1.146 104 Y HN -0.108 nan 8.280 nan 0.000 0.524 105 S N 1.124 116.894 115.700 0.116 0.000 2.546 105 S HA 0.160 4.626 4.470 -0.008 0.000 0.290 105 S C 0.984 175.669 174.600 0.141 0.000 1.290 105 S CA 0.128 58.441 58.200 0.188 0.000 1.069 105 S CB 0.514 63.850 63.200 0.227 0.000 0.846 105 S HN 0.273 nan 8.310 nan 0.000 0.495 106 V N 2.123 122.125 119.914 0.146 0.000 3.432 106 V HA 0.750 4.865 4.120 -0.008 0.000 0.298 106 V C 0.355 176.506 176.094 0.095 0.000 1.464 106 V CA 0.225 62.590 62.300 0.108 0.000 1.046 106 V CB -0.884 31.003 31.823 0.107 0.000 0.887 106 V HN 0.960 nan 8.190 nan 0.000 0.441 107 A N 0.282 123.167 122.820 0.108 0.000 2.602 107 A HA 0.834 5.149 4.320 -0.008 0.000 0.290 107 A C -1.081 176.557 177.584 0.090 0.000 1.114 107 A CA -0.420 51.671 52.037 0.090 0.000 0.683 107 A CB 2.007 21.063 19.000 0.094 0.000 1.281 107 A HN 0.378 nan 8.150 nan 0.000 0.416 108 N N -0.875 117.867 118.700 0.070 0.000 3.171 108 N HA 0.445 5.180 4.740 -0.008 0.000 0.239 108 N C -2.284 173.253 175.510 0.045 0.000 1.275 108 N CA -0.212 52.872 53.050 0.057 0.000 0.920 108 N CB 1.482 39.995 38.487 0.042 0.000 1.554 108 N HN 0.879 nan 8.380 nan 0.000 0.504 109 D N -1.029 119.397 120.400 0.044 0.000 2.614 109 D HA 0.344 4.979 4.640 -0.008 0.000 0.264 109 D C -0.798 175.515 176.300 0.023 0.000 1.092 109 D CA -0.400 53.617 54.000 0.029 0.000 1.071 109 D CB 1.841 42.656 40.800 0.025 0.000 1.443 109 D HN 0.185 nan 8.370 nan 0.000 0.528 110 T N -1.079 113.479 114.554 0.006 0.000 3.584 110 T HA 0.600 4.945 4.350 -0.008 0.000 0.259 110 T C 0.127 174.811 174.700 -0.027 0.000 1.009 110 T CA 0.414 62.511 62.100 -0.006 0.000 1.103 110 T CB -1.229 67.627 68.868 -0.020 0.000 1.099 110 T HN 1.107 nan 8.240 nan 0.000 0.539 111 G N 1.747 110.563 108.800 0.026 0.000 2.306 111 G HA2 0.296 4.252 3.960 -0.008 0.000 0.262 111 G HA3 0.296 4.252 3.960 -0.008 0.000 0.262 111 G C -1.290 173.640 174.900 0.051 0.000 1.263 111 G CA -0.190 44.895 45.100 -0.025 0.000 1.088 111 G HN 1.107 nan 8.290 nan 0.000 0.489 112 F N -3.014 116.828 119.950 -0.180 0.000 2.741 112 F HA 0.741 5.266 4.527 -0.003 0.000 0.311 112 F C -0.838 174.741 175.800 -0.368 0.000 1.149 112 F CA -1.437 56.352 58.000 -0.352 0.000 0.930 112 F CB 1.353 40.215 39.000 -0.230 0.000 1.312 112 F HN 0.680 nan 8.300 nan 0.000 0.450 113 V N 1.832 121.459 119.914 -0.478 0.000 2.376 113 V HA 0.316 4.431 4.120 -0.008 0.000 0.287 113 V C -1.075 174.899 176.094 -0.200 0.000 1.015 113 V CA -0.653 61.365 62.300 -0.470 0.000 0.834 113 V CB 1.263 32.627 31.823 -0.765 0.000 1.001 113 V HN 0.679 nan 8.190 nan 0.000 0.428 114 D N 5.122 125.520 120.400 -0.005 0.000 2.343 114 D HA 0.344 4.979 4.640 -0.008 0.000 0.255 114 D C 0.166 176.495 176.300 0.048 0.000 1.187 114 D CA 0.199 54.243 54.000 0.073 0.000 0.875 114 D CB 1.618 42.477 40.800 0.098 0.000 1.136 114 D HN 0.359 nan 8.370 nan 0.000 0.469 115 I N 3.566 124.185 120.570 0.082 0.000 2.519 115 I HA 0.111 4.276 4.170 -0.008 0.000 0.287 115 I C -1.844 174.305 176.117 0.054 0.000 1.047 115 I CA -1.752 59.604 61.300 0.092 0.000 1.381 115 I CB 0.470 38.543 38.000 0.122 0.000 1.417 115 I HN 0.031 nan 8.210 nan 0.000 0.540 116 P HA -0.017 nan 4.420 nan 0.000 0.264 116 P C -0.748 176.567 177.300 0.025 0.000 1.183 116 P CA -0.059 63.061 63.100 0.033 0.000 0.763 116 P CB 0.267 31.989 31.700 0.036 0.000 0.807 117 K N 2.481 122.890 120.400 0.016 0.000 3.256 117 K HA 0.016 4.331 4.320 -0.008 0.000 0.285 117 K C 0.036 176.645 176.600 0.014 0.000 1.086 117 K CA 0.282 56.573 56.287 0.007 0.000 1.125 117 K CB -0.404 32.097 32.500 0.001 0.000 1.292 117 K HN 0.420 nan 8.250 nan 0.000 0.312 118 Q N -0.147 119.667 119.800 0.023 0.000 2.331 118 Q HA 0.142 4.477 4.340 -0.008 0.000 0.272 118 Q C 0.124 176.158 176.000 0.058 0.000 1.062 118 Q CA -0.416 55.411 55.803 0.040 0.000 0.806 118 Q CB 1.831 30.594 28.738 0.042 0.000 1.312 118 Q HN 0.142 nan 8.270 nan 0.000 0.431 119 E N 1.359 121.616 120.200 0.095 0.000 2.160 119 E HA -0.257 4.088 4.350 -0.008 0.000 0.195 119 E C 1.039 177.767 176.600 0.213 0.000 0.991 119 E CA 0.971 57.486 56.400 0.192 0.000 0.810 119 E CB 0.297 30.178 29.700 0.301 0.000 0.742 119 E HN 0.412 nan 8.360 nan 0.000 0.466 120 K N 0.556 121.028 120.400 0.119 0.000 2.097 120 K HA -0.115 4.200 4.320 -0.008 0.000 0.205 120 K C 2.063 178.710 176.600 0.080 0.000 1.050 120 K CA 1.007 57.339 56.287 0.075 0.000 0.938 120 K CB -0.022 32.504 32.500 0.042 0.000 0.718 120 K HN 0.057 nan 8.250 nan 0.000 0.442 121 A N 1.171 124.037 122.820 0.077 0.000 1.898 121 A HA -0.128 4.187 4.320 -0.008 0.000 0.216 121 A C 1.992 179.629 177.584 0.088 0.000 1.181 121 A CA 1.048 53.128 52.037 0.072 0.000 0.620 121 A CB -0.504 18.531 19.000 0.058 0.000 0.819 121 A HN 0.356 nan 8.150 nan 0.000 0.442 122 L N -0.633 120.641 121.223 0.086 0.000 2.046 122 L HA -0.114 4.221 4.340 -0.008 0.000 0.208 122 L C 2.490 179.478 176.870 0.197 0.000 1.077 122 L CA 2.499 57.374 54.840 0.058 0.000 0.747 122 L CB -0.486 41.476 42.059 -0.162 0.000 0.896 122 L HN 0.534 nan 8.230 nan 0.000 0.432 123 M N -1.053 118.730 119.600 0.305 0.000 2.149 123 M HA -0.276 4.199 4.480 -0.008 0.000 0.261 123 M C 2.035 178.402 176.300 0.112 0.000 1.064 123 M CA 1.845 57.230 55.300 0.141 0.000 1.102 123 M CB -0.108 32.412 32.600 -0.134 0.000 1.369 123 M HN 0.196 nan 8.290 nan 0.000 0.408 124 K N -0.244 120.222 120.400 0.110 0.000 2.116 124 K HA 0.023 4.338 4.320 -0.008 0.000 0.203 124 K C 2.037 178.710 176.600 0.121 0.000 1.052 124 K CA 1.057 57.411 56.287 0.111 0.000 0.952 124 K CB -0.174 32.375 32.500 0.081 0.000 0.729 124 K HN 0.417 nan 8.250 nan 0.000 0.446 125 A N 1.230 124.113 122.820 0.104 0.000 1.898 125 A HA -0.108 4.207 4.320 -0.008 0.000 0.216 125 A C 2.369 179.986 177.584 0.055 0.000 1.181 125 A CA 1.281 53.335 52.037 0.029 0.000 0.620 125 A CB -0.649 18.374 19.000 0.039 0.000 0.819 125 A HN 0.042 nan 8.150 nan 0.000 0.442 126 V N -0.149 119.886 119.914 0.203 0.000 2.295 126 V HA -0.242 3.874 4.120 -0.008 0.000 0.246 126 V C 3.028 179.458 176.094 0.559 0.000 1.049 126 V CA 2.010 64.539 62.300 0.383 0.000 1.024 126 V CB -1.171 30.988 31.823 0.559 0.000 0.648 126 V HN 0.605 nan 8.190 nan 0.000 0.447 127 A N 0.242 123.335 122.820 0.456 0.000 1.969 127 A HA -0.140 4.175 4.320 -0.008 0.000 0.218 127 A C 2.224 180.029 177.584 0.368 0.000 1.169 127 A CA 2.119 54.397 52.037 0.403 0.000 0.635 127 A CB -0.518 18.671 19.000 0.315 0.000 0.810 127 A HN 0.640 nan 8.150 nan 0.000 0.445 128 T N -5.178 109.528 114.554 0.252 0.000 3.084 128 T HA 0.408 4.753 4.350 -0.008 0.000 0.270 128 T C 0.856 175.585 174.700 0.047 0.000 1.008 128 T CA 0.665 62.867 62.100 0.171 0.000 0.900 128 T CB 0.648 69.578 68.868 0.103 0.000 1.084 128 T HN 0.036 nan 8.240 nan 0.000 0.538 129 V N -0.143 119.728 119.914 -0.071 0.000 3.159 129 V HA 0.681 4.796 4.120 -0.008 0.000 0.234 129 V C 1.432 177.210 176.094 -0.527 0.000 1.313 129 V CA 0.524 62.636 62.300 -0.313 0.000 1.271 129 V CB 0.329 31.782 31.823 -0.616 0.000 1.053 129 V HN 0.876 nan 8.190 nan 0.000 0.476 130 G N 0.359 108.730 108.800 -0.715 0.000 2.280 130 G HA2 0.018 3.974 3.960 -0.008 0.000 0.277 130 G HA3 0.018 3.974 3.960 -0.008 0.000 0.277 130 G C -3.204 171.282 174.900 -0.689 0.000 1.288 130 G CA -0.663 43.550 45.100 -1.478 0.000 1.075 130 G HN 0.104 nan 8.290 nan 0.000 0.480 131 P HA 0.406 nan 4.420 nan 0.000 0.264 131 P C -0.200 177.101 177.300 0.000 0.000 1.193 131 P CA 0.110 63.182 63.100 -0.047 0.000 0.763 131 P CB 0.383 32.110 31.700 0.046 0.000 0.810 132 I N 1.939 122.549 120.570 0.068 0.000 2.433 132 I HA 0.205 4.370 4.170 -0.008 0.000 0.292 132 I C 0.427 176.598 176.117 0.091 0.000 1.001 132 I CA -0.577 60.777 61.300 0.090 0.000 1.119 132 I CB 1.402 39.447 38.000 0.075 0.000 1.289 132 I HN 0.167 nan 8.210 nan 0.000 0.438 133 S N 5.349 121.133 115.700 0.141 0.000 2.528 133 S HA 0.537 5.002 4.470 -0.008 0.000 0.277 133 S C 0.163 174.775 174.600 0.019 0.000 1.297 133 S CA -0.519 57.733 58.200 0.088 0.000 1.052 133 S CB 1.041 64.341 63.200 0.167 0.000 0.917 133 S HN 0.533 nan 8.310 nan 0.000 0.492 134 V N -0.399 119.477 119.914 -0.063 0.000 3.181 134 V HA 1.032 5.147 4.120 -0.008 0.000 0.308 134 V C -0.792 175.210 176.094 -0.153 0.000 1.214 134 V CA -1.342 60.894 62.300 -0.107 0.000 1.053 134 V CB 1.589 33.322 31.823 -0.151 0.000 1.069 134 V HN 0.901 nan 8.190 nan 0.000 0.441 135 A N 2.492 125.220 122.820 -0.153 0.000 2.343 135 A HA 0.954 5.269 4.320 -0.008 0.000 0.316 135 A C -0.537 176.947 177.584 -0.167 0.000 1.104 135 A CA -0.564 51.373 52.037 -0.167 0.000 0.768 135 A CB 1.075 19.995 19.000 -0.133 0.000 1.213 135 A HN 1.870 nan 8.150 nan 0.000 0.456 136 I N -1.294 119.160 120.570 -0.193 0.000 3.108 136 I HA 0.664 4.829 4.170 -0.008 0.000 0.312 136 I C -0.946 175.055 176.117 -0.193 0.000 1.095 136 I CA -0.927 60.255 61.300 -0.196 0.000 1.000 136 I CB 2.113 39.966 38.000 -0.245 0.000 1.229 136 I HN 0.452 nan 8.210 nan 0.000 0.454 137 D N 2.964 123.255 120.400 -0.180 0.000 2.365 137 D HA 0.500 5.135 4.640 -0.008 0.000 0.237 137 D C 0.145 176.316 176.300 -0.216 0.000 1.190 137 D CA -0.224 53.697 54.000 -0.131 0.000 0.867 137 D CB 1.500 42.276 40.800 -0.040 0.000 1.050 137 D HN 0.734 nan 8.370 nan 0.000 0.491 138 A N 2.935 125.575 122.820 -0.301 0.000 2.594 138 A HA 0.404 4.719 4.320 -0.008 0.000 0.287 138 A C 1.333 178.831 177.584 -0.143 0.000 1.227 138 A CA -0.086 51.638 52.037 -0.523 0.000 0.952 138 A CB 0.210 18.635 19.000 -0.959 0.000 1.161 138 A HN 0.515 nan 8.150 nan 0.000 0.524 139 G N -0.218 108.495 108.800 -0.146 0.000 3.374 139 G HA2 0.346 4.301 3.960 -0.008 0.000 0.252 139 G HA3 0.346 4.301 3.960 -0.008 0.000 0.252 139 G C -0.116 174.566 174.900 -0.364 0.000 1.326 139 G CA 0.012 44.978 45.100 -0.222 0.000 1.133 139 G HN 0.615 nan 8.290 nan 0.000 0.528 140 H N -0.799 118.326 119.070 0.092 0.000 2.529 140 H HA 0.200 4.751 4.556 -0.008 0.000 0.348 140 H C 1.227 176.659 175.328 0.173 0.000 1.079 140 H CA -0.624 55.507 56.048 0.138 0.000 1.198 140 H CB 1.639 31.516 29.762 0.191 0.000 1.521 140 H HN 0.310 nan 8.280 nan 0.000 0.514 141 E N 1.438 121.759 120.200 0.201 0.000 2.187 141 E HA -0.273 4.072 4.350 -0.008 0.000 0.199 141 E C 1.545 178.263 176.600 0.198 0.000 1.004 141 E CA 1.856 58.311 56.400 0.092 0.000 0.813 141 E CB -0.017 29.757 29.700 0.124 0.000 0.736 141 E HN 0.578 nan 8.360 nan 0.000 0.468 142 S N 0.486 116.401 115.700 0.359 0.000 2.382 142 S HA -0.200 4.265 4.470 -0.008 0.000 0.228 142 S C 1.886 176.815 174.600 0.547 0.000 1.027 142 S CA 0.890 59.364 58.200 0.458 0.000 0.991 142 S CB -0.713 62.766 63.200 0.465 0.000 0.823 142 S HN 0.432 nan 8.310 nan 0.000 0.469 143 F N 2.008 122.181 119.950 0.372 0.000 2.113 143 F HA 0.120 4.643 4.527 -0.008 0.000 0.297 143 F C 1.995 178.036 175.800 0.402 0.000 1.103 143 F CA 1.069 59.136 58.000 0.111 0.000 1.248 143 F CB -0.551 38.410 39.000 -0.065 0.000 0.999 143 F HN 0.263 nan 8.300 nan 0.000 0.475 144 L N -0.374 121.082 121.223 0.388 0.000 2.043 144 L HA -0.196 4.139 4.340 -0.008 0.000 0.212 144 L C 1.042 178.049 176.870 0.228 0.000 1.075 144 L CA 1.897 56.889 54.840 0.253 0.000 0.752 144 L CB -0.940 40.916 42.059 -0.339 0.000 0.891 144 L HN 0.094 nan 8.230 nan 0.000 0.432 145 F N -1.582 118.540 119.950 0.286 0.000 2.730 145 F HA 0.230 4.752 4.527 -0.008 0.000 0.295 145 F C 0.123 175.951 175.800 0.046 0.000 1.143 145 F CA -1.549 56.535 58.000 0.139 0.000 1.367 145 F CB -1.500 37.566 39.000 0.109 0.000 0.970 145 F HN -0.025 nan 8.300 nan 0.000 0.514 146 Y N 1.618 121.921 120.300 0.004 0.000 2.526 146 Y HA 0.148 4.693 4.550 -0.008 0.000 0.330 146 Y C 0.960 176.653 175.900 -0.346 0.000 1.156 146 Y CA -0.015 57.983 58.100 -0.169 0.000 1.419 146 Y CB 0.702 38.907 38.460 -0.426 0.000 1.250 146 Y HN 0.131 nan 8.280 nan 0.000 0.540 147 K N 3.182 123.087 120.400 -0.826 0.000 2.286 147 K HA 0.164 4.479 4.320 -0.008 0.000 0.203 147 K C -0.717 175.324 176.600 -0.931 0.000 1.078 147 K CA 0.797 56.663 56.287 -0.701 0.000 0.957 147 K CB 0.416 32.698 32.500 -0.363 0.000 1.018 147 K HN 0.753 nan 8.250 nan 0.000 0.484 148 E N -1.571 117.976 120.200 -1.090 0.000 2.398 148 E HA 0.560 4.905 4.350 -0.008 0.000 0.280 148 E C -0.291 176.091 176.600 -0.364 0.000 1.122 148 E CA -0.585 55.385 56.400 -0.716 0.000 0.873 148 E CB 0.593 30.091 29.700 -0.336 0.000 1.294 148 E HN 0.137 nan 8.360 nan 0.000 0.435 149 G N -0.191 108.586 108.800 -0.038 0.000 2.409 149 G HA2 0.052 4.007 3.960 -0.008 0.000 0.421 149 G HA3 0.052 4.007 3.960 -0.008 0.000 0.421 149 G C -1.156 173.908 174.900 0.274 0.000 1.259 149 G CA -0.580 44.576 45.100 0.094 0.000 1.011 149 G HN 0.720 nan 8.290 nan 0.000 0.497 150 I N 1.169 121.877 120.570 0.230 0.000 2.297 150 I HA 0.270 4.435 4.170 -0.008 0.000 0.291 150 I C 0.189 176.522 176.117 0.360 0.000 1.033 150 I CA -0.543 60.915 61.300 0.262 0.000 1.253 150 I CB 0.980 39.102 38.000 0.204 0.000 1.396 150 I HN 0.525 nan 8.210 nan 0.000 0.476 151 Y N 8.080 128.538 120.300 0.264 0.000 2.526 151 Y HA 0.202 4.747 4.550 -0.008 0.000 0.330 151 Y C -1.000 175.125 175.900 0.375 0.000 1.156 151 Y CA 0.058 58.327 58.100 0.282 0.000 1.419 151 Y CB 0.431 38.940 38.460 0.080 0.000 1.250 151 Y HN 0.422 nan 8.280 nan 0.000 0.540 152 F N 6.393 126.080 119.950 -0.439 0.000 2.653 152 F HA 0.351 4.873 4.527 -0.008 0.000 0.327 152 F C -1.680 173.897 175.800 -0.373 0.000 1.195 152 F CA -0.843 56.935 58.000 -0.370 0.000 0.993 152 F CB 1.183 40.009 39.000 -0.289 0.000 1.259 152 F HN 0.477 nan 8.300 nan 0.000 0.478 153 E N 8.568 128.403 120.200 -0.609 0.000 2.149 153 E HA 0.451 4.796 4.350 -0.008 0.000 0.255 153 E C -2.329 173.905 176.600 -0.611 0.000 0.888 153 E CA -2.779 53.257 56.400 -0.607 0.000 0.742 153 E CB 1.333 30.769 29.700 -0.440 0.000 1.164 153 E HN 0.296 nan 8.360 nan 0.000 0.422 154 P HA 0.019 nan 4.420 nan 0.000 0.251 154 P C -0.277 176.905 177.300 -0.196 0.000 1.251 154 P CA 0.587 63.470 63.100 -0.363 0.000 0.763 154 P CB 0.484 32.125 31.700 -0.098 0.000 1.067 155 D N -1.964 118.272 120.400 -0.274 0.000 2.500 155 D HA 0.073 4.708 4.640 -0.008 0.000 0.217 155 D C -0.069 176.077 176.300 -0.257 0.000 1.159 155 D CA -0.176 53.699 54.000 -0.209 0.000 0.828 155 D CB 0.017 40.701 40.800 -0.194 0.000 1.039 155 D HN -0.005 nan 8.370 nan 0.000 0.512 156 c N 0.915 119.296 118.600 -0.365 0.000 2.642 156 c HA 0.381 4.946 4.570 -0.008 0.000 0.420 156 c C 0.691 174.710 174.090 -0.119 0.000 1.349 156 c CA -0.087 56.078 56.329 -0.274 0.000 1.821 156 c CB -0.317 41.892 42.510 -0.502 0.000 2.637 156 c HN 0.268 nan 8.230 nan 0.000 0.605 157 S N 2.082 117.769 115.700 -0.022 0.000 2.525 157 S HA 0.325 4.790 4.470 -0.008 0.000 0.278 157 S C 0.895 175.465 174.600 -0.050 0.000 1.234 157 S CA -0.172 58.017 58.200 -0.019 0.000 1.058 157 S CB 1.050 64.255 63.200 0.008 0.000 0.983 157 S HN 0.933 nan 8.310 nan 0.000 0.495 158 S N 2.626 118.305 115.700 -0.035 0.000 2.556 158 S HA 0.129 4.594 4.470 -0.008 0.000 0.216 158 S C 0.841 175.423 174.600 -0.029 0.000 0.970 158 S CA 0.189 58.369 58.200 -0.033 0.000 0.912 158 S CB -0.345 62.853 63.200 -0.003 0.000 0.790 158 S HN 0.894 nan 8.310 nan 0.000 0.504 159 E N 1.445 121.630 120.200 -0.025 0.000 2.465 159 E HA 0.102 4.448 4.350 -0.008 0.000 0.209 159 E C -0.620 175.960 176.600 -0.032 0.000 0.951 159 E CA 0.195 56.580 56.400 -0.025 0.000 0.997 159 E CB -0.223 29.468 29.700 -0.015 0.000 1.025 159 E HN 0.641 nan 8.360 nan 0.000 0.500 160 D N 1.195 121.575 120.400 -0.034 0.000 2.517 160 D HA 0.268 4.903 4.640 -0.008 0.000 0.301 160 D C -0.639 175.630 176.300 -0.051 0.000 1.202 160 D CA -0.541 53.436 54.000 -0.039 0.000 0.910 160 D CB 0.490 41.271 40.800 -0.031 0.000 1.021 160 D HN -0.135 nan 8.370 nan 0.000 0.499 161 M N 1.602 121.164 119.600 -0.064 0.000 2.217 161 M HA 0.221 4.696 4.480 -0.008 0.000 0.354 161 M C 0.455 176.714 176.300 -0.067 0.000 1.225 161 M CA -0.063 55.190 55.300 -0.080 0.000 1.137 161 M CB 1.041 33.583 32.600 -0.096 0.000 1.576 161 M HN 0.274 nan 8.290 nan 0.000 0.461 162 D N -1.175 119.189 120.400 -0.059 0.000 2.500 162 D HA 0.071 4.707 4.640 -0.008 0.000 0.217 162 D C -0.370 175.955 176.300 0.042 0.000 1.159 162 D CA 0.075 54.060 54.000 -0.024 0.000 0.828 162 D CB -0.018 40.762 40.800 -0.034 0.000 1.039 162 D HN 0.563 nan 8.370 nan 0.000 0.512 163 H N 0.348 119.331 119.070 -0.144 0.000 2.727 163 H HA 0.635 5.186 4.556 -0.008 0.000 0.330 163 H C -0.130 175.087 175.328 -0.184 0.000 0.986 163 H CA -0.672 55.275 56.048 -0.169 0.000 1.251 163 H CB 1.498 31.084 29.762 -0.294 0.000 1.493 163 H HN 0.043 nan 8.280 nan 0.000 0.515 164 G N 3.383 111.947 108.800 -0.392 0.000 2.415 164 G HA2 0.523 4.478 3.960 -0.008 0.000 0.269 164 G HA3 0.523 4.478 3.960 -0.008 0.000 0.269 164 G C -0.529 173.990 174.900 -0.636 0.000 1.209 164 G CA 0.223 45.096 45.100 -0.378 0.000 0.835 164 G HN 0.756 nan 8.290 nan 0.000 0.534 165 V N -0.186 119.473 119.914 -0.424 0.000 3.130 165 V HA 0.815 4.930 4.120 -0.008 0.000 0.308 165 V C -1.360 174.626 176.094 -0.181 0.000 1.413 165 V CA -1.285 60.788 62.300 -0.377 0.000 1.053 165 V CB 1.599 33.179 31.823 -0.405 0.000 1.075 165 V HN 0.739 nan 8.190 nan 0.000 0.465 166 L N 0.851 122.000 121.223 -0.123 0.000 2.349 166 L HA 0.782 5.117 4.340 -0.008 0.000 0.278 166 L C -0.675 176.231 176.870 0.060 0.000 0.996 166 L CA -0.351 54.479 54.840 -0.017 0.000 0.825 166 L CB 1.701 43.761 42.059 0.002 0.000 1.243 166 L HN 0.655 nan 8.230 nan 0.000 0.412 167 V N 6.072 126.046 119.914 0.101 0.000 2.385 167 V HA 0.170 4.285 4.120 -0.008 0.000 0.269 167 V C 0.886 177.159 176.094 0.299 0.000 1.043 167 V CA 0.116 62.541 62.300 0.209 0.000 0.906 167 V CB 1.341 33.259 31.823 0.158 0.000 0.995 167 V HN 0.686 nan 8.190 nan 0.000 0.467 168 V N 2.363 122.505 119.914 0.380 0.000 3.621 168 V HA 0.795 4.910 4.120 -0.008 0.000 0.285 168 V C 0.696 177.073 176.094 0.472 0.000 1.346 168 V CA 0.877 63.438 62.300 0.436 0.000 1.104 168 V CB -0.223 31.858 31.823 0.430 0.000 0.913 168 V HN 0.988 nan 8.190 nan 0.000 0.432 169 G N -0.110 108.965 108.800 0.458 0.000 2.336 169 G HA2 0.498 4.453 3.960 -0.008 0.000 0.286 169 G HA3 0.498 4.453 3.960 -0.008 0.000 0.286 169 G C -1.480 173.680 174.900 0.434 0.000 1.269 169 G CA -0.070 45.219 45.100 0.316 0.000 0.873 169 G HN 1.272 nan 8.290 nan 0.000 0.494 170 Y N -2.481 117.855 120.300 0.060 0.000 2.687 170 Y HA 0.786 5.330 4.550 -0.009 0.000 0.338 170 Y C 0.173 175.872 175.900 -0.334 0.000 1.189 170 Y CA -0.211 57.790 58.100 -0.164 0.000 1.097 170 Y CB 0.924 39.135 38.460 -0.415 0.000 1.342 170 Y HN 1.943 nan 8.280 nan 0.000 0.461 171 G N 0.905 109.318 108.800 -0.645 0.000 2.562 171 G HA2 0.615 4.570 3.960 -0.008 0.000 0.190 171 G HA3 0.615 4.570 3.960 -0.008 0.000 0.190 171 G C -1.893 172.685 174.900 -0.537 0.000 1.196 171 G CA -0.215 44.581 45.100 -0.506 0.000 0.986 171 G HN 1.377 nan 8.290 nan 0.000 0.512 172 F N -1.096 118.533 119.950 -0.536 0.000 2.725 172 F HA 0.801 5.323 4.527 -0.009 0.000 0.309 172 F C -1.197 174.652 175.800 0.082 0.000 1.132 172 F CA -1.441 56.436 58.000 -0.206 0.000 0.957 172 F CB 1.098 40.006 39.000 -0.152 0.000 1.286 172 F HN 0.502 nan 8.300 nan 0.000 0.440 173 E N 1.310 121.615 120.200 0.175 0.000 2.242 173 E HA 0.604 4.949 4.350 -0.008 0.000 0.275 173 E C -0.537 176.114 176.600 0.085 0.000 1.002 173 E CA -0.923 55.517 56.400 0.065 0.000 0.841 173 E CB 1.852 31.620 29.700 0.113 0.000 1.109 173 E HN 0.691 nan 8.360 nan 0.000 0.394 181 K N 1.007 121.446 120.400 0.065 0.000 2.130 181 K HA 0.439 4.754 4.320 -0.008 0.000 0.268 181 K C -1.099 175.514 176.600 0.023 0.000 0.983 181 K CA -0.543 55.730 56.287 -0.024 0.000 0.893 181 K CB 1.092 33.518 32.500 -0.124 0.000 1.066 181 K HN 0.225 nan 8.250 nan 0.000 0.450 182 Y N -1.377 118.925 120.300 0.004 0.000 2.588 182 Y HA 0.544 5.089 4.550 -0.008 0.000 0.343 182 Y C -1.695 174.203 175.900 -0.002 0.000 1.065 182 Y CA -1.783 56.346 58.100 0.048 0.000 1.038 182 Y CB 0.673 39.217 38.460 0.141 0.000 1.297 182 Y HN 0.493 nan 8.280 nan 0.000 0.467 183 W N 2.932 124.518 121.300 0.476 0.000 2.433 183 W HA 0.621 5.276 4.660 -0.008 0.000 0.315 183 W C -0.802 176.006 176.519 0.482 0.000 1.087 183 W CA -0.798 56.791 57.345 0.406 0.000 1.205 183 W CB 1.681 31.308 29.460 0.278 0.000 1.288 183 W HN 0.468 nan 8.180 nan 0.000 0.504 184 L N 4.466 126.102 121.223 0.689 0.000 2.278 184 L HA 0.381 4.716 4.340 -0.008 0.000 0.287 184 L C -0.588 176.571 176.870 0.481 0.000 1.072 184 L CA -0.444 54.714 54.840 0.529 0.000 0.819 184 L CB 0.237 42.556 42.059 0.433 0.000 1.176 184 L HN 0.149 nan 8.230 nan 0.000 0.435 185 V N 5.233 125.399 119.914 0.421 0.000 2.444 185 V HA 0.267 4.382 4.120 -0.008 0.000 0.294 185 V C 0.088 176.262 176.094 0.133 0.000 1.022 185 V CA -0.901 61.568 62.300 0.282 0.000 0.850 185 V CB 1.831 33.778 31.823 0.205 0.000 0.992 185 V HN 0.593 nan 8.190 nan 0.000 0.426 186 K N 4.085 124.442 120.400 -0.073 0.000 2.276 186 K HA 0.277 4.592 4.320 -0.008 0.000 0.285 186 K C -0.188 176.191 176.600 -0.370 0.000 1.062 186 K CA -0.299 55.646 56.287 -0.571 0.000 0.918 186 K CB 0.533 32.765 32.500 -0.446 0.000 1.055 186 K HN 0.698 nan 8.250 nan 0.000 0.477 187 N N 0.876 119.342 118.700 -0.390 0.000 2.476 187 N HA 0.155 4.890 4.740 -0.008 0.000 0.276 187 N C -0.587 174.670 175.510 -0.422 0.000 1.204 187 N CA -0.430 52.336 53.050 -0.472 0.000 0.974 187 N CB 1.447 39.463 38.487 -0.786 0.000 1.204 187 N HN 0.542 nan 8.380 nan 0.000 0.543 188 S N -0.107 115.291 115.700 -0.504 0.000 2.592 188 S HA 0.275 4.741 4.470 -0.008 0.000 0.243 188 S C -0.381 174.096 174.600 -0.206 0.000 1.160 188 S CA -0.670 57.279 58.200 -0.418 0.000 1.145 188 S CB -0.521 62.343 63.200 -0.561 0.000 0.909 188 S HN 0.548 nan 8.310 nan 0.000 0.487 189 W N 1.821 122.901 121.300 -0.367 0.000 2.991 189 W HA 0.602 5.258 4.660 -0.008 0.000 0.391 189 W C 1.076 177.517 176.519 -0.131 0.000 1.054 189 W CA -0.302 56.856 57.345 -0.311 0.000 1.856 189 W CB -0.194 28.978 29.460 -0.481 0.000 1.132 189 W HN 0.763 nan 8.180 nan 0.000 0.601 190 G N 1.441 110.298 108.800 0.095 0.000 2.663 190 G HA2 -0.234 3.721 3.960 -0.008 0.000 0.686 190 G HA3 -0.234 3.721 3.960 -0.008 0.000 0.686 190 G C 0.662 175.675 174.900 0.188 0.000 1.288 190 G CA -0.166 45.000 45.100 0.109 0.000 0.836 190 G HN 0.261 nan 8.290 nan 0.000 0.584 191 E N -0.538 119.754 120.200 0.154 0.000 2.371 191 E HA 0.051 4.396 4.350 -0.008 0.000 0.194 191 E C 1.385 178.089 176.600 0.173 0.000 1.012 191 E CA 1.079 57.582 56.400 0.173 0.000 0.860 191 E CB 0.092 29.871 29.700 0.131 0.000 0.811 191 E HN 0.418 nan 8.360 nan 0.000 0.502 192 E N 0.572 120.874 120.200 0.169 0.000 2.347 192 E HA -0.079 4.266 4.350 -0.008 0.000 0.196 192 E C -0.091 176.618 176.600 0.182 0.000 1.008 192 E CA 0.357 56.840 56.400 0.139 0.000 0.852 192 E CB -0.195 29.575 29.700 0.117 0.000 0.783 192 E HN 0.371 nan 8.360 nan 0.000 0.505 193 W N 1.816 123.171 121.300 0.093 0.000 2.261 193 W HA 0.356 5.011 4.660 -0.008 0.000 0.323 193 W C 1.301 177.882 176.519 0.102 0.000 1.243 193 W CA 1.050 58.468 57.345 0.122 0.000 1.210 193 W CB 0.454 30.034 29.460 0.200 0.000 1.149 193 W HN 0.284 nan 8.180 nan 0.000 0.562 194 G N 4.566 112.744 108.800 -1.037 0.000 2.627 194 G HA2 -0.383 3.572 3.960 -0.008 0.000 0.312 194 G HA3 -0.383 3.572 3.960 -0.008 0.000 0.312 194 G C 0.109 174.784 174.900 -0.376 0.000 1.299 194 G CA 0.754 45.272 45.100 -0.970 0.000 0.989 194 G HN 0.694 nan 8.290 nan 0.000 0.547 195 M N 2.376 121.876 119.600 -0.166 0.000 3.396 195 M HA 0.422 4.897 4.480 -0.008 0.000 0.255 195 M C 1.332 177.701 176.300 0.115 0.000 1.398 195 M CA 1.173 56.458 55.300 -0.025 0.000 1.554 195 M CB -0.146 32.470 32.600 0.026 0.000 1.070 195 M HN 1.954 nan 8.290 nan 0.000 0.587 196 G N 0.387 109.248 108.800 0.101 0.000 2.176 196 G HA2 -0.217 3.738 3.960 -0.008 0.000 0.252 196 G HA3 -0.217 3.738 3.960 -0.008 0.000 0.252 196 G C 0.686 175.772 174.900 0.311 0.000 1.024 196 G CA 0.213 45.420 45.100 0.179 0.000 0.755 196 G HN 1.069 nan 8.290 nan 0.000 0.507 197 G N -2.799 106.205 108.800 0.340 0.000 2.176 197 G HA2 -0.178 3.777 3.960 -0.008 0.000 0.232 197 G HA3 -0.178 3.777 3.960 -0.008 0.000 0.232 197 G C 0.214 175.323 174.900 0.349 0.000 0.986 197 G CA 0.704 46.054 45.100 0.417 0.000 0.643 197 G HN 1.285 nan 8.290 nan 0.000 0.522 198 Y N -1.155 119.329 120.300 0.307 0.000 2.567 198 Y HA 0.765 5.310 4.550 -0.009 0.000 0.333 198 Y C 0.317 176.365 175.900 0.246 0.000 1.106 198 Y CA -0.683 57.582 58.100 0.276 0.000 1.157 198 Y CB 2.333 40.886 38.460 0.155 0.000 1.277 198 Y HN 0.371 nan 8.280 nan 0.000 0.490 199 V N 2.065 122.196 119.914 0.361 0.000 2.888 199 V HA 0.489 4.605 4.120 -0.008 0.000 0.309 199 V C -1.554 174.619 176.094 0.132 0.000 1.114 199 V CA -1.111 61.240 62.300 0.085 0.000 0.940 199 V CB 2.079 33.797 31.823 -0.175 0.000 1.021 199 V HN 0.724 nan 8.190 nan 0.000 0.426 200 K N 6.469 126.913 120.400 0.072 0.000 2.263 200 K HA 0.618 4.933 4.320 -0.008 0.000 0.272 200 K C -0.786 175.954 176.600 0.233 0.000 1.033 200 K CA -0.260 56.074 56.287 0.079 0.000 0.884 200 K CB 1.435 33.784 32.500 -0.251 0.000 1.107 200 K HN 0.641 nan 8.250 nan 0.000 0.460 201 M N 2.036 121.881 119.600 0.409 0.000 2.436 201 M HA 0.330 4.805 4.480 -0.008 0.000 0.331 201 M C -0.027 176.602 176.300 0.547 0.000 1.135 201 M CA -0.898 54.702 55.300 0.500 0.000 0.987 201 M CB 1.929 34.834 32.600 0.508 0.000 1.687 201 M HN 0.640 nan 8.290 nan 0.000 0.445 202 A N 3.282 126.391 122.820 0.482 0.000 2.583 202 A HA -0.012 4.303 4.320 -0.008 0.000 0.249 202 A C -0.111 177.727 177.584 0.424 0.000 1.035 202 A CA 0.764 53.012 52.037 0.352 0.000 0.777 202 A CB -0.223 18.901 19.000 0.207 0.000 0.942 202 A HN 0.800 nan 8.150 nan 0.000 0.516 203 K N 2.314 122.859 120.400 0.242 0.000 2.207 203 K HA 0.363 4.678 4.320 -0.008 0.000 0.255 203 K C -0.624 176.035 176.600 0.098 0.000 0.941 203 K CA -0.496 55.868 56.287 0.129 0.000 0.825 203 K CB 0.706 32.930 32.500 -0.460 0.000 1.119 203 K HN 0.715 nan 8.250 nan 0.000 0.430 204 D N 2.369 122.884 120.400 0.192 0.000 2.772 204 D HA -0.157 4.478 4.640 -0.008 0.000 0.233 204 D C -0.601 175.765 176.300 0.110 0.000 1.143 204 D CA 0.605 54.676 54.000 0.118 0.000 0.700 204 D CB -0.277 40.524 40.800 0.002 0.000 1.076 204 D HN 0.535 nan 8.370 nan 0.000 0.430 205 R N 0.250 120.855 120.500 0.176 0.000 3.135 205 R HA 0.237 4.572 4.340 -0.008 0.000 0.343 205 R C 0.367 176.790 176.300 0.205 0.000 1.227 205 R CA -0.538 55.657 56.100 0.157 0.000 1.227 205 R CB 0.038 30.431 30.300 0.154 0.000 1.436 205 R HN 0.227 nan 8.270 nan 0.000 0.595 206 R N 0.823 121.419 120.500 0.161 0.000 3.261 206 R HA -0.225 4.110 4.340 -0.008 0.000 0.257 206 R C -0.378 176.018 176.300 0.160 0.000 1.014 206 R CA 0.620 56.805 56.100 0.143 0.000 0.681 206 R CB -1.912 28.467 30.300 0.132 0.000 1.155 206 R HN 0.562 nan 8.270 nan 0.000 0.424 207 N N 0.499 119.304 118.700 0.174 0.000 2.642 207 N HA -0.251 4.484 4.740 -0.008 0.000 0.269 207 N C -0.540 175.068 175.510 0.165 0.000 1.073 207 N CA 1.276 54.414 53.050 0.146 0.000 0.748 207 N CB -0.416 38.114 38.487 0.073 0.000 0.894 207 N HN 0.535 nan 8.380 nan 0.000 0.548 208 H N 2.296 121.449 119.070 0.139 0.000 3.046 208 H HA 0.195 4.746 4.556 -0.008 0.000 0.303 208 H C 1.052 176.424 175.328 0.073 0.000 1.002 208 H CA 1.073 57.195 56.048 0.122 0.000 1.460 208 H CB -0.039 29.854 29.762 0.218 0.000 1.493 208 H HN 0.520 nan 8.280 nan 0.000 0.559 209 c N 3.058 121.455 118.600 -0.339 0.000 4.326 209 c HA -0.168 4.397 4.570 -0.008 0.000 0.284 209 c C 1.732 175.744 174.090 -0.129 0.000 1.419 209 c CA 0.952 57.123 56.329 -0.263 0.000 1.920 209 c CB -2.373 39.971 42.510 -0.276 0.000 1.306 209 c HN 1.426 nan 8.230 nan 0.000 0.786 210 G N -0.173 108.582 108.800 -0.075 0.000 2.258 210 G HA2 -0.365 3.590 3.960 -0.008 0.000 0.274 210 G HA3 -0.365 3.590 3.960 -0.008 0.000 0.274 210 G C 0.653 175.495 174.900 -0.095 0.000 1.021 210 G CA 0.569 45.631 45.100 -0.063 0.000 0.798 210 G HN 1.013 nan 8.290 nan 0.000 0.507 211 I N -0.488 120.013 120.570 -0.115 0.000 2.315 211 I HA -0.104 4.061 4.170 -0.008 0.000 0.251 211 I C 2.449 178.414 176.117 -0.253 0.000 1.125 211 I CA 2.135 63.314 61.300 -0.201 0.000 1.392 211 I CB -0.016 37.818 38.000 -0.276 0.000 1.065 211 I HN 0.420 nan 8.210 nan 0.000 0.424 212 A N -1.264 121.430 122.820 -0.209 0.000 2.345 212 A HA 0.139 4.455 4.320 -0.008 0.000 0.225 212 A C 1.982 179.510 177.584 -0.093 0.000 1.243 212 A CA 0.335 52.261 52.037 -0.185 0.000 0.875 212 A CB -0.138 18.773 19.000 -0.147 0.000 0.929 212 A HN 0.372 nan 8.150 nan 0.000 0.502 213 S N -0.446 115.206 115.700 -0.081 0.000 2.501 213 S HA 0.292 4.757 4.470 -0.008 0.000 0.220 213 S C 1.172 175.741 174.600 -0.051 0.000 0.997 213 S CA 0.761 58.930 58.200 -0.052 0.000 0.919 213 S CB 0.260 63.432 63.200 -0.047 0.000 0.778 213 S HN 0.797 nan 8.310 nan 0.000 0.523 214 A N 0.817 123.597 122.820 -0.067 0.000 2.663 214 A HA 0.747 5.062 4.320 -0.008 0.000 0.273 214 A C 0.254 177.811 177.584 -0.044 0.000 0.932 214 A CA -0.373 51.629 52.037 -0.059 0.000 1.055 214 A CB -0.048 18.902 19.000 -0.083 0.000 1.206 214 A HN 0.327 nan 8.150 nan 0.000 0.485 215 A N 0.870 123.673 122.820 -0.029 0.000 2.371 215 A HA 0.767 5.082 4.320 -0.008 0.000 0.257 215 A C 0.596 178.230 177.584 0.083 0.000 1.089 215 A CA 0.584 52.625 52.037 0.007 0.000 0.794 215 A CB 0.113 19.103 19.000 -0.016 0.000 1.029 215 A HN 1.830 nan 8.150 nan 0.000 0.488 216 S N -0.159 115.635 115.700 0.157 0.000 2.611 216 S HA 0.688 5.153 4.470 -0.008 0.000 0.270 216 S C -1.072 173.713 174.600 0.309 0.000 1.131 216 S CA -0.382 57.945 58.200 0.211 0.000 0.826 216 S CB 0.651 63.978 63.200 0.211 0.000 1.095 216 S HN 1.984 nan 8.310 nan 0.000 0.461 217 Y N -1.795 118.532 120.300 0.047 0.000 2.552 217 Y HA 0.858 5.402 4.550 -0.009 0.000 0.337 217 Y C -3.410 172.204 175.900 -0.477 0.000 1.094 217 Y CA -2.276 55.715 58.100 -0.182 0.000 1.028 217 Y CB 1.073 39.480 38.460 -0.089 0.000 1.321 217 Y HN 0.616 nan 8.280 nan 0.000 0.456 218 P HA 0.211 nan 4.420 nan 0.000 0.277 218 P C -0.678 176.509 177.300 -0.190 0.000 1.240 218 P CA -0.204 62.476 63.100 -0.700 0.000 0.798 218 P CB 1.621 32.837 31.700 -0.806 0.000 0.979 219 T N -0.885 113.585 114.554 -0.139 0.000 2.772 219 T HA 0.526 4.871 4.350 -0.008 0.000 0.288 219 T C 0.437 175.122 174.700 -0.024 0.000 0.994 219 T CA -0.655 61.422 62.100 -0.039 0.000 0.951 219 T CB 0.445 69.273 68.868 -0.065 0.000 0.933 219 T HN 0.360 nan 8.240 nan 0.000 0.447 220 V N 0.000 119.913 119.914 -0.002 0.000 2.409 220 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 220 V CA 0.000 62.300 62.300 0.001 0.000 1.235 220 V CB 0.000 31.826 31.823 0.006 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556