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 1ek5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEKVLVTGG AGYIGSHTVL ELLEAGYLPV VIDNFHNAFR GGGSLPESLR DATA SEQUENCE RVQELTGRSV EFEEMDILDQ GALQRLFKKY SFMAVIHFAG LKAVGESVQK DATA SEQUENCE PLDYYRVNLT GTIQLLEIMK AHGVKNLVFS SSATVYGNPQ YLPLDEAHPT DATA SEQUENCE GGCTNPYGKS KFFIEEMIRD LCQADKTWNA VLLRYFNPTG AHASGCIGED DATA SEQUENCE PQGIPNNLMP YVSQVAIGRR EALNVFGNDY DTEDGTGVRD YIHVVDLAKG DATA SEQUENCE HIAALRKLKE QCGCRIYNLG TGTGYSVLQM VQAMEKASGK KIPYKVVARR DATA SEQUENCE EGDVAACYAN PSLAQEELGW TAALGLDRMC EDLWRWQKQN PSGFGT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 A N 0.092 122.922 122.820 0.017 0.000 2.125 2 A HA 0.020 4.341 4.320 0.001 0.000 0.219 2 A C 0.651 178.253 177.584 0.031 0.000 1.156 2 A CA 1.067 53.115 52.037 0.020 0.000 0.671 2 A CB -0.169 18.836 19.000 0.009 0.000 0.794 2 A HN 0.649 nan 8.150 nan 0.000 0.459 3 E N 0.908 121.135 120.200 0.045 0.000 2.301 3 E HA 0.262 4.613 4.350 0.001 0.000 0.275 3 E C -0.418 176.240 176.600 0.096 0.000 1.030 3 E CA -0.486 55.947 56.400 0.055 0.000 0.852 3 E CB 0.823 30.559 29.700 0.059 0.000 1.060 3 E HN 0.316 nan 8.360 nan 0.000 0.401 4 K N 1.090 121.545 120.400 0.092 0.000 2.090 4 K HA 0.421 4.742 4.320 0.001 0.000 0.250 4 K C -0.434 176.307 176.600 0.235 0.000 1.004 4 K CA -0.698 55.679 56.287 0.150 0.000 0.919 4 K CB 1.242 33.806 32.500 0.106 0.000 1.045 4 K HN 0.182 nan 8.250 nan 0.000 0.471 5 V N 2.571 122.583 119.914 0.163 0.000 2.378 5 V HA 0.136 4.257 4.120 0.001 0.000 0.288 5 V C -0.533 175.512 176.094 -0.082 0.000 1.016 5 V CA -0.979 61.350 62.300 0.048 0.000 0.840 5 V CB 1.309 33.115 31.823 -0.027 0.000 0.994 5 V HN 0.525 nan 8.190 nan 0.000 0.431 6 L N 7.275 128.271 121.223 -0.378 0.000 2.319 6 L HA 0.502 4.842 4.340 0.001 0.000 0.280 6 L C -0.258 176.440 176.870 -0.286 0.000 1.099 6 L CA 0.555 55.011 54.840 -0.639 0.000 0.828 6 L CB 1.242 42.492 42.059 -1.348 0.000 1.150 6 L HN 0.447 nan 8.230 nan 0.000 0.442 7 V N 4.538 124.359 119.914 -0.155 0.000 2.326 7 V HA 0.355 4.476 4.120 0.001 0.000 0.281 7 V C 0.327 176.449 176.094 0.046 0.000 1.015 7 V CA -0.371 61.932 62.300 0.005 0.000 0.823 7 V CB 1.052 32.927 31.823 0.086 0.000 1.009 7 V HN 0.910 nan 8.190 nan 0.000 0.436 8 T N 0.905 115.517 114.554 0.097 0.000 2.897 8 T HA 0.526 4.877 4.350 0.001 0.000 0.294 8 T C 1.151 175.968 174.700 0.196 0.000 1.004 8 T CA 0.423 62.601 62.100 0.130 0.000 1.106 8 T CB 1.380 70.389 68.868 0.235 0.000 0.949 8 T HN 1.797 nan 8.240 nan 0.000 0.520 9 G N 1.608 110.482 108.800 0.122 0.000 2.249 9 G HA2 -0.190 3.771 3.960 0.001 0.000 0.273 9 G HA3 -0.190 3.771 3.960 0.001 0.000 0.273 9 G C 0.975 175.914 174.900 0.066 0.000 1.036 9 G CA 0.228 45.389 45.100 0.102 0.000 0.824 9 G HN 1.470 nan 8.290 nan 0.000 0.504 10 G N -0.546 108.295 108.800 0.067 0.000 2.559 10 G HA2 0.286 4.246 3.960 0.001 0.000 0.216 10 G HA3 0.286 4.246 3.960 0.001 0.000 0.216 10 G C 1.591 176.445 174.900 -0.076 0.000 1.126 10 G CA 1.592 46.696 45.100 0.006 0.000 0.778 10 G HN 1.504 nan 8.290 nan 0.000 0.543 11 A N 0.167 122.942 122.820 -0.075 0.000 2.178 11 A HA 0.531 4.852 4.320 0.001 0.000 0.211 11 A C 1.679 179.188 177.584 -0.125 0.000 1.157 11 A CA 0.792 52.737 52.037 -0.153 0.000 0.780 11 A CB -0.166 18.689 19.000 -0.241 0.000 0.828 11 A HN 0.469 nan 8.150 nan 0.000 0.476 12 G N -2.171 106.577 108.800 -0.085 0.000 2.553 12 G HA2 0.245 4.205 3.960 0.001 0.000 0.278 12 G HA3 0.245 4.205 3.960 0.001 0.000 0.278 12 G C 0.688 175.588 174.900 0.000 0.000 1.349 12 G CA 0.141 45.228 45.100 -0.022 0.000 1.037 12 G HN 0.213 nan 8.290 nan 0.000 0.508 13 Y N -0.102 120.151 120.300 -0.078 0.000 2.049 13 Y HA -0.142 4.409 4.550 0.001 0.000 0.277 13 Y C 2.653 178.488 175.900 -0.108 0.000 1.143 13 Y CA 1.890 59.958 58.100 -0.053 0.000 1.115 13 Y CB -0.431 37.999 38.460 -0.049 0.000 0.975 13 Y HN 0.276 nan 8.280 nan 0.000 0.487 14 I N -0.250 120.047 120.570 -0.454 0.000 2.353 14 I HA -0.156 4.014 4.170 0.001 0.000 0.248 14 I C 2.658 178.210 176.117 -0.942 0.000 1.119 14 I CA 1.168 62.011 61.300 -0.760 0.000 1.417 14 I CB -1.102 36.483 38.000 -0.691 0.000 1.078 14 I HN 0.347 nan 8.210 nan 0.000 0.421 15 G N 1.180 109.351 108.800 -1.048 0.000 2.421 15 G HA2 -0.300 3.661 3.960 0.001 0.000 0.216 15 G HA3 -0.300 3.661 3.960 0.001 0.000 0.216 15 G C 1.845 176.497 174.900 -0.413 0.000 1.171 15 G CA 1.226 45.750 45.100 -0.959 0.000 0.775 15 G HN 0.502 nan 8.290 nan 0.000 0.543 16 S N 0.511 116.044 115.700 -0.279 0.000 2.370 16 S HA -0.215 4.255 4.470 0.001 0.000 0.226 16 S C 2.068 176.519 174.600 -0.248 0.000 1.033 16 S CA 1.860 59.924 58.200 -0.226 0.000 1.011 16 S CB -0.763 62.309 63.200 -0.215 0.000 0.852 16 S HN 0.522 nan 8.310 nan 0.000 0.457 17 H N 1.348 120.267 119.070 -0.251 0.000 2.387 17 H HA 0.045 4.602 4.556 0.001 0.000 0.299 17 H C 2.456 177.697 175.328 -0.146 0.000 1.090 17 H CA 1.982 57.918 56.048 -0.188 0.000 1.332 17 H CB -0.744 28.872 29.762 -0.242 0.000 1.386 17 H HN 0.433 nan 8.280 nan 0.000 0.516 18 T N -0.406 114.081 114.554 -0.112 0.000 2.857 18 T HA -0.094 4.256 4.350 0.001 0.000 0.266 18 T C 2.274 176.970 174.700 -0.007 0.000 1.048 18 T CA 1.048 63.118 62.100 -0.050 0.000 1.139 18 T CB -0.302 68.540 68.868 -0.043 0.000 0.874 18 T HN 0.085 nan 8.240 nan 0.000 0.455 19 V N 1.619 121.503 119.914 -0.051 0.000 2.343 19 V HA -0.097 4.023 4.120 0.001 0.000 0.247 19 V C 2.354 178.435 176.094 -0.022 0.000 1.051 19 V CA 1.340 63.624 62.300 -0.026 0.000 1.036 19 V CB -0.590 31.204 31.823 -0.048 0.000 0.654 19 V HN 0.409 nan 8.190 nan 0.000 0.451 20 L N -0.238 120.949 121.223 -0.061 0.000 2.046 20 L HA -0.165 4.176 4.340 0.001 0.000 0.208 20 L C 2.727 179.611 176.870 0.024 0.000 1.077 20 L CA 1.737 56.546 54.840 -0.051 0.000 0.747 20 L CB -0.376 41.606 42.059 -0.129 0.000 0.896 20 L HN 0.288 nan 8.230 nan 0.000 0.432 21 E N 0.087 120.320 120.200 0.054 0.000 2.110 21 E HA -0.229 4.122 4.350 0.001 0.000 0.193 21 E C 2.314 178.990 176.600 0.126 0.000 0.988 21 E CA 1.319 57.777 56.400 0.097 0.000 0.804 21 E CB -0.377 29.389 29.700 0.109 0.000 0.745 21 E HN 0.564 nan 8.360 nan 0.000 0.458 22 L N 0.343 121.634 121.223 0.113 0.000 2.017 22 L HA -0.190 4.151 4.340 0.001 0.000 0.208 22 L C 2.616 179.615 176.870 0.215 0.000 1.073 22 L CA 0.904 55.849 54.840 0.175 0.000 0.745 22 L CB -0.411 41.705 42.059 0.094 0.000 0.894 22 L HN 0.127 nan 8.230 nan 0.000 0.432 23 L N -0.791 120.502 121.223 0.116 0.000 1.994 23 L HA -0.199 4.142 4.340 0.001 0.000 0.208 23 L C 2.751 179.665 176.870 0.073 0.000 1.071 23 L CA 1.140 56.029 54.840 0.082 0.000 0.745 23 L CB -0.544 41.538 42.059 0.037 0.000 0.892 23 L HN 0.272 nan 8.230 nan 0.000 0.431 24 E N 0.146 120.390 120.200 0.073 0.000 2.160 24 E HA -0.207 4.144 4.350 0.001 0.000 0.195 24 E C 2.028 178.668 176.600 0.067 0.000 0.991 24 E CA 1.409 57.848 56.400 0.065 0.000 0.810 24 E CB -0.106 29.639 29.700 0.075 0.000 0.742 24 E HN 0.473 nan 8.360 nan 0.000 0.466 25 A N -0.383 122.503 122.820 0.110 0.000 2.251 25 A HA 0.301 4.621 4.320 0.001 0.000 0.209 25 A C 1.642 179.195 177.584 -0.052 0.000 1.187 25 A CA 1.080 53.176 52.037 0.098 0.000 0.823 25 A CB 0.084 19.232 19.000 0.246 0.000 0.846 25 A HN 0.289 nan 8.150 nan 0.000 0.486 26 G N -2.639 106.137 108.800 -0.040 0.000 2.163 26 G HA2 -0.231 3.729 3.960 0.001 0.000 0.213 26 G HA3 -0.231 3.729 3.960 0.001 0.000 0.213 26 G C -0.068 174.698 174.900 -0.223 0.000 0.991 26 G CA 0.105 45.109 45.100 -0.160 0.000 0.653 26 G HN 0.386 nan 8.290 nan 0.000 0.518 27 Y N -0.430 119.887 120.300 0.028 0.000 2.432 27 Y HA 0.706 5.257 4.550 0.002 0.000 0.322 27 Y C 1.033 176.949 175.900 0.027 0.000 1.246 27 Y CA -0.835 57.284 58.100 0.030 0.000 1.268 27 Y CB 1.035 39.517 38.460 0.036 0.000 1.276 27 Y HN 0.045 nan 8.280 nan 0.000 0.499 28 L N 4.846 126.205 121.223 0.227 0.000 2.313 28 L HA 0.423 4.764 4.340 0.001 0.000 0.273 28 L C -2.667 174.269 176.870 0.110 0.000 1.028 28 L CA -1.926 52.992 54.840 0.130 0.000 0.871 28 L CB 0.816 42.933 42.059 0.097 0.000 1.242 28 L HN 0.310 nan 8.230 nan 0.000 0.434 29 P HA 0.338 nan 4.420 nan 0.000 0.293 29 P C -0.792 176.505 177.300 -0.005 0.000 1.291 29 P CA -0.569 62.553 63.100 0.036 0.000 0.867 29 P CB 2.411 34.131 31.700 0.034 0.000 1.074 30 V N 3.485 123.362 119.914 -0.061 0.000 2.409 30 V HA 0.335 4.455 4.120 0.001 0.000 0.291 30 V C 0.148 176.164 176.094 -0.129 0.000 1.020 30 V CA -0.649 61.553 62.300 -0.162 0.000 0.848 30 V CB 1.941 33.546 31.823 -0.364 0.000 0.990 30 V HN 0.269 nan 8.190 nan 0.000 0.430 31 V N 6.389 126.271 119.914 -0.054 0.000 2.581 31 V HA 0.620 4.741 4.120 0.001 0.000 0.303 31 V C -0.245 175.758 176.094 -0.153 0.000 1.041 31 V CA -0.606 61.689 62.300 -0.008 0.000 0.907 31 V CB 1.929 33.854 31.823 0.169 0.000 0.994 31 V HN 0.830 nan 8.190 nan 0.000 0.442 32 I N 0.284 120.760 120.570 -0.157 0.000 2.608 32 I HA 0.836 5.007 4.170 0.001 0.000 0.295 32 I C -1.137 174.903 176.117 -0.129 0.000 1.049 32 I CA -0.269 60.865 61.300 -0.277 0.000 1.063 32 I CB 2.333 40.222 38.000 -0.185 0.000 1.248 32 I HN 0.544 nan 8.210 nan 0.000 0.424 33 D N 3.546 123.839 120.400 -0.177 0.000 2.654 33 D HA 0.169 4.810 4.640 0.001 0.000 0.231 33 D C -0.702 175.546 176.300 -0.087 0.000 1.239 33 D CA -0.335 53.616 54.000 -0.082 0.000 0.790 33 D CB 2.180 42.923 40.800 -0.095 0.000 1.480 33 D HN 0.827 nan 8.370 nan 0.000 0.442 34 N N 1.693 120.401 118.700 0.014 0.000 2.205 34 N HA 0.052 4.793 4.740 0.001 0.000 0.201 34 N C 0.464 176.164 175.510 0.315 0.000 1.128 34 N CA -0.086 53.055 53.050 0.152 0.000 0.867 34 N CB -0.271 38.299 38.487 0.138 0.000 0.996 34 N HN 0.544 nan 8.380 nan 0.000 0.503 35 F N -0.942 119.094 119.950 0.143 0.000 2.884 35 F HA -0.273 4.255 4.527 0.001 0.000 0.294 35 F C 1.469 177.319 175.800 0.083 0.000 0.723 35 F CA 0.756 58.814 58.000 0.097 0.000 1.294 35 F CB -2.303 36.731 39.000 0.057 0.000 1.551 35 F HN 0.382 nan 8.300 nan 0.000 0.363 36 H N 0.386 119.555 119.070 0.165 0.000 2.421 36 H HA -0.033 4.523 4.556 0.001 0.000 0.298 36 H C 1.524 176.919 175.328 0.112 0.000 1.087 36 H CA 2.386 58.504 56.048 0.116 0.000 1.330 36 H CB 0.124 29.926 29.762 0.068 0.000 1.388 36 H HN 0.296 nan 8.280 nan 0.000 0.526 37 N N -0.204 118.507 118.700 0.017 0.000 2.547 37 N HA 0.339 5.079 4.740 0.001 0.000 0.285 37 N C -1.767 173.798 175.510 0.092 0.000 1.600 37 N CA 0.411 53.446 53.050 -0.026 0.000 0.872 37 N CB 0.952 39.478 38.487 0.066 0.000 1.412 37 N HN 0.448 nan 8.380 nan 0.000 0.489 38 A N -0.094 122.812 122.820 0.144 0.000 2.475 38 A HA 0.563 4.883 4.320 0.001 0.000 0.301 38 A C -1.436 176.338 177.584 0.318 0.000 1.059 38 A CA -0.639 51.507 52.037 0.183 0.000 0.710 38 A CB 0.718 19.747 19.000 0.049 0.000 1.288 38 A HN 0.236 nan 8.150 nan 0.000 0.408 39 F N 1.437 121.468 119.950 0.135 0.000 2.456 39 F HA 0.414 4.942 4.527 0.001 0.000 0.358 39 F C 1.079 176.972 175.800 0.156 0.000 1.095 39 F CA 0.117 58.195 58.000 0.130 0.000 1.216 39 F CB 0.669 39.746 39.000 0.128 0.000 1.125 39 F HN 0.628 nan 8.300 nan 0.000 0.549 40 R N 4.233 124.481 120.500 -0.420 0.000 2.288 40 R HA 0.244 4.585 4.340 0.001 0.000 0.330 40 R C 0.506 176.631 176.300 -0.291 0.000 1.069 40 R CA -0.049 55.808 56.100 -0.405 0.000 0.941 40 R CB 0.022 29.892 30.300 -0.716 0.000 0.998 40 R HN 0.905 nan 8.270 nan 0.000 0.452 41 G N 1.545 110.333 108.800 -0.021 0.000 2.651 41 G HA2 0.118 4.079 3.960 0.001 0.000 0.260 41 G HA3 0.118 4.079 3.960 0.001 0.000 0.260 41 G C 0.963 175.857 174.900 -0.010 0.000 1.216 41 G CA -0.191 44.937 45.100 0.046 0.000 0.913 41 G HN 0.724 nan 8.290 nan 0.000 0.535 42 G N -0.365 108.455 108.800 0.033 0.000 2.404 42 G HA2 0.196 4.156 3.960 0.001 0.000 0.215 42 G HA3 0.196 4.156 3.960 0.001 0.000 0.215 42 G C 1.237 176.134 174.900 -0.005 0.000 1.174 42 G CA 1.350 46.458 45.100 0.013 0.000 0.780 42 G HN 0.932 nan 8.290 nan 0.000 0.537 43 G N 0.149 108.949 108.800 -0.001 0.000 2.711 43 G HA2 0.240 4.200 3.960 0.001 0.000 0.186 43 G HA3 0.240 4.200 3.960 0.001 0.000 0.186 43 G C 1.499 176.403 174.900 0.006 0.000 1.635 43 G CA 0.921 46.023 45.100 0.002 0.000 1.065 43 G HN 0.346 nan 8.290 nan 0.000 0.545 44 S N -0.581 115.133 115.700 0.023 0.000 2.562 44 S HA 0.264 4.735 4.470 0.001 0.000 0.221 44 S C 0.659 175.289 174.600 0.049 0.000 0.975 44 S CA 0.162 58.404 58.200 0.069 0.000 0.918 44 S CB -0.238 63.014 63.200 0.087 0.000 0.772 44 S HN 0.242 nan 8.310 nan 0.000 0.531 45 L N 0.715 121.887 121.223 -0.086 0.000 2.283 45 L HA 0.554 4.895 4.340 0.001 0.000 0.259 45 L C -2.788 173.946 176.870 -0.227 0.000 1.027 45 L CA -3.019 51.617 54.840 -0.340 0.000 0.828 45 L CB 1.361 43.231 42.059 -0.315 0.000 1.380 45 L HN -0.240 nan 8.230 nan 0.000 0.425 46 P HA 0.049 nan 4.420 nan 0.000 0.272 46 P C 0.018 177.218 177.300 -0.167 0.000 1.223 46 P CA -0.152 62.877 63.100 -0.118 0.000 0.784 46 P CB 0.919 32.431 31.700 -0.313 0.000 0.923 47 E N 2.015 122.173 120.200 -0.070 0.000 2.118 47 E HA -0.204 4.146 4.350 0.001 0.000 0.195 47 E C 1.732 178.078 176.600 -0.424 0.000 0.992 47 E CA 2.287 58.620 56.400 -0.112 0.000 0.804 47 E CB -0.743 29.045 29.700 0.147 0.000 0.741 47 E HN 0.441 nan 8.360 nan 0.000 0.458 48 S N -0.155 115.072 115.700 -0.787 0.000 2.368 48 S HA -0.154 4.317 4.470 0.001 0.000 0.225 48 S C 2.088 176.475 174.600 -0.355 0.000 1.030 48 S CA 1.361 59.075 58.200 -0.810 0.000 0.999 48 S CB -0.634 62.134 63.200 -0.720 0.000 0.844 48 S HN 0.350 nan 8.310 nan 0.000 0.459 49 L N 0.823 121.863 121.223 -0.306 0.000 2.179 49 L HA 0.129 4.470 4.340 0.001 0.000 0.208 49 L C 3.068 179.843 176.870 -0.158 0.000 1.096 49 L CA 0.986 55.692 54.840 -0.223 0.000 0.779 49 L CB -0.539 41.373 42.059 -0.246 0.000 0.922 49 L HN 0.304 nan 8.230 nan 0.000 0.443 50 R N 1.004 121.414 120.500 -0.149 0.000 2.073 50 R HA -0.155 4.186 4.340 0.001 0.000 0.234 50 R C 2.449 178.718 176.300 -0.052 0.000 1.134 50 R CA 1.519 57.571 56.100 -0.080 0.000 0.952 50 R CB -0.082 30.187 30.300 -0.051 0.000 0.850 50 R HN 0.298 nan 8.270 nan 0.000 0.433 51 R N -0.168 120.307 120.500 -0.041 0.000 2.120 51 R HA -0.079 4.262 4.340 0.001 0.000 0.234 51 R C 2.259 178.520 176.300 -0.064 0.000 1.123 51 R CA 1.310 57.407 56.100 -0.005 0.000 0.975 51 R CB -0.218 30.140 30.300 0.095 0.000 0.866 51 R HN 0.134 nan 8.270 nan 0.000 0.446 52 V N 1.407 121.256 119.914 -0.109 0.000 2.358 52 V HA -0.237 3.884 4.120 0.001 0.000 0.246 52 V C 2.303 178.341 176.094 -0.093 0.000 1.047 52 V CA 1.670 63.888 62.300 -0.138 0.000 1.035 52 V CB -0.423 31.306 31.823 -0.156 0.000 0.658 52 V HN 0.365 nan 8.190 nan 0.000 0.452 53 Q N -0.305 119.455 119.800 -0.067 0.000 2.084 53 Q HA -0.251 4.090 4.340 0.001 0.000 0.202 53 Q C 2.246 178.227 176.000 -0.031 0.000 0.978 53 Q CA 1.786 57.565 55.803 -0.040 0.000 0.844 53 Q CB -0.198 28.523 28.738 -0.028 0.000 0.898 53 Q HN 0.707 nan 8.270 nan 0.000 0.426 54 E N 0.778 120.960 120.200 -0.030 0.000 2.051 54 E HA -0.168 4.182 4.350 0.001 0.000 0.192 54 E C 2.098 178.684 176.600 -0.024 0.000 0.991 54 E CA 0.851 57.241 56.400 -0.017 0.000 0.799 54 E CB -0.110 29.588 29.700 -0.004 0.000 0.748 54 E HN 0.278 nan 8.360 nan 0.000 0.449 55 L N 0.638 121.830 121.223 -0.052 0.000 2.083 55 L HA -0.179 4.161 4.340 0.001 0.000 0.209 55 L C 2.774 179.617 176.870 -0.045 0.000 1.083 55 L CA 1.679 56.477 54.840 -0.070 0.000 0.752 55 L CB -0.520 41.431 42.059 -0.180 0.000 0.899 55 L HN 0.344 nan 8.230 nan 0.000 0.433 56 T N -4.922 109.605 114.554 -0.045 0.000 3.040 56 T HA 0.195 4.545 4.350 0.001 0.000 0.252 56 T C 1.534 176.231 174.700 -0.005 0.000 1.064 56 T CA 0.517 62.605 62.100 -0.020 0.000 1.110 56 T CB 0.496 69.350 68.868 -0.022 0.000 0.921 56 T HN 0.401 nan 8.240 nan 0.000 0.480 57 G N 1.569 110.364 108.800 -0.007 0.000 2.148 57 G HA2 -0.251 3.709 3.960 0.001 0.000 0.254 57 G HA3 -0.251 3.709 3.960 0.001 0.000 0.254 57 G C 0.104 175.006 174.900 0.003 0.000 0.981 57 G CA 0.209 45.309 45.100 0.000 0.000 0.670 57 G HN 0.732 nan 8.290 nan 0.000 0.528 58 R N -0.134 120.366 120.500 0.001 0.000 2.832 58 R HA 0.716 5.057 4.340 0.001 0.000 0.271 58 R C 0.451 176.756 176.300 0.007 0.000 0.996 58 R CA 0.070 56.175 56.100 0.008 0.000 0.977 58 R CB 1.554 31.861 30.300 0.013 0.000 1.168 58 R HN 0.423 nan 8.270 nan 0.000 0.482 59 S N -0.089 115.621 115.700 0.017 0.000 2.681 59 S HA 0.619 5.089 4.470 0.001 0.000 0.299 59 S C -0.791 173.827 174.600 0.030 0.000 1.113 59 S CA -0.732 57.481 58.200 0.021 0.000 1.013 59 S CB 1.980 65.196 63.200 0.027 0.000 1.076 59 S HN 0.280 nan 8.310 nan 0.000 0.534 60 V N 0.966 120.900 119.914 0.033 0.000 2.735 60 V HA 0.533 4.654 4.120 0.001 0.000 0.310 60 V C -0.878 175.265 176.094 0.082 0.000 1.061 60 V CA -0.728 61.600 62.300 0.047 0.000 0.913 60 V CB 1.859 33.701 31.823 0.032 0.000 1.005 60 V HN 1.089 nan 8.190 nan 0.000 0.428 61 E N 4.212 124.460 120.200 0.081 0.000 2.283 61 E HA 0.474 4.825 4.350 0.001 0.000 0.278 61 E C -1.464 175.231 176.600 0.158 0.000 1.027 61 E CA -0.157 56.310 56.400 0.111 0.000 0.843 61 E CB 1.702 31.450 29.700 0.079 0.000 1.062 61 E HN 0.517 nan 8.360 nan 0.000 0.401 62 F N 2.059 122.019 119.950 0.016 0.000 2.578 62 F HA 0.385 4.912 4.527 0.001 0.000 0.311 62 F C -1.209 174.615 175.800 0.040 0.000 1.094 62 F CA -0.596 57.403 58.000 -0.003 0.000 0.923 62 F CB 1.613 40.607 39.000 -0.011 0.000 1.230 62 F HN 0.251 nan 8.300 nan 0.000 0.450 63 E N 4.089 123.673 120.200 -1.026 0.000 2.241 63 E HA 0.111 4.461 4.350 0.001 0.000 0.263 63 E C -1.445 174.548 176.600 -1.012 0.000 0.882 63 E CA -0.705 55.267 56.400 -0.713 0.000 0.769 63 E CB 2.214 31.755 29.700 -0.265 0.000 1.185 63 E HN 0.745 nan 8.360 nan 0.000 0.415 64 E N 4.937 124.822 120.200 -0.526 0.000 2.217 64 E HA 0.299 4.650 4.350 0.001 0.000 0.279 64 E C -0.442 176.118 176.600 -0.067 0.000 1.068 64 E CA 0.105 56.414 56.400 -0.151 0.000 0.882 64 E CB 0.346 30.241 29.700 0.325 0.000 1.039 64 E HN 0.485 nan 8.360 nan 0.000 0.418 65 M N 2.477 122.040 119.600 -0.061 0.000 2.853 65 M HA 0.383 4.864 4.480 0.001 0.000 0.273 65 M C -1.976 174.333 176.300 0.015 0.000 1.128 65 M CA -1.107 54.190 55.300 -0.005 0.000 0.814 65 M CB 1.845 34.435 32.600 -0.017 0.000 1.667 65 M HN 0.153 nan 8.290 nan 0.000 0.519 66 D N 1.783 122.205 120.400 0.036 0.000 2.217 66 D HA 0.459 5.100 4.640 0.001 0.000 0.243 66 D C 0.982 177.303 176.300 0.036 0.000 1.054 66 D CA -0.584 53.441 54.000 0.041 0.000 0.838 66 D CB 1.772 42.600 40.800 0.047 0.000 1.162 66 D HN 0.805 nan 8.370 nan 0.000 0.472 67 I N 0.842 121.436 120.570 0.041 0.000 2.916 67 I HA -0.103 4.067 4.170 0.001 0.000 0.267 67 I C 1.295 177.427 176.117 0.025 0.000 1.263 67 I CA 0.703 62.027 61.300 0.041 0.000 1.471 67 I CB -0.077 37.965 38.000 0.070 0.000 1.089 67 I HN 0.253 nan 8.210 nan 0.000 0.468 68 L N 0.768 122.006 121.223 0.024 0.000 2.554 68 L HA 0.111 4.452 4.340 0.001 0.000 0.226 68 L C 0.551 177.431 176.870 0.017 0.000 1.137 68 L CA 0.289 55.139 54.840 0.016 0.000 0.863 68 L CB -0.425 41.643 42.059 0.016 0.000 0.985 68 L HN 0.230 nan 8.230 nan 0.000 0.451 69 D N 0.529 120.943 120.400 0.023 0.000 2.441 69 D HA -0.012 4.629 4.640 0.001 0.000 0.221 69 D C 1.034 177.349 176.300 0.024 0.000 1.156 69 D CA 0.034 54.049 54.000 0.025 0.000 0.896 69 D CB 1.184 42.004 40.800 0.032 0.000 1.028 69 D HN 0.117 nan 8.370 nan 0.000 0.509 70 Q N 2.726 122.536 119.800 0.017 0.000 2.096 70 Q HA -0.145 4.195 4.340 0.001 0.000 0.204 70 Q C 1.657 177.675 176.000 0.030 0.000 0.982 70 Q CA 1.906 57.717 55.803 0.014 0.000 0.850 70 Q CB -0.098 28.643 28.738 0.005 0.000 0.901 70 Q HN 0.636 nan 8.270 nan 0.000 0.422 71 G N 0.352 109.172 108.800 0.033 0.000 2.446 71 G HA2 -0.286 3.674 3.960 0.001 0.000 0.217 71 G HA3 -0.286 3.674 3.960 0.001 0.000 0.217 71 G C 1.472 176.405 174.900 0.055 0.000 1.168 71 G CA 1.031 46.156 45.100 0.042 0.000 0.771 71 G HN 0.521 nan 8.290 nan 0.000 0.551 72 A N 0.579 123.431 122.820 0.053 0.000 1.883 72 A HA 0.035 4.355 4.320 0.001 0.000 0.217 72 A C 2.467 180.108 177.584 0.095 0.000 1.186 72 A CA 1.435 53.510 52.037 0.063 0.000 0.624 72 A CB -0.485 18.545 19.000 0.050 0.000 0.822 72 A HN 0.360 nan 8.150 nan 0.000 0.444 73 L N -1.069 120.208 121.223 0.091 0.000 2.046 73 L HA -0.269 4.071 4.340 0.001 0.000 0.208 73 L C 2.938 179.907 176.870 0.165 0.000 1.077 73 L CA 1.714 56.635 54.840 0.134 0.000 0.747 73 L CB -0.599 41.484 42.059 0.040 0.000 0.896 73 L HN 0.513 nan 8.230 nan 0.000 0.432 74 Q N -0.507 119.357 119.800 0.108 0.000 2.084 74 Q HA -0.202 4.138 4.340 0.001 0.000 0.202 74 Q C 2.380 178.471 176.000 0.151 0.000 0.978 74 Q CA 1.462 57.349 55.803 0.140 0.000 0.844 74 Q CB -0.059 28.758 28.738 0.131 0.000 0.898 74 Q HN 0.413 nan 8.270 nan 0.000 0.426 75 R N 0.081 120.654 120.500 0.122 0.000 2.081 75 R HA -0.143 4.197 4.340 0.001 0.000 0.235 75 R C 2.343 178.708 176.300 0.109 0.000 1.131 75 R CA 1.042 57.199 56.100 0.095 0.000 0.960 75 R CB -0.467 29.875 30.300 0.070 0.000 0.856 75 R HN 0.188 nan 8.270 nan 0.000 0.436 76 L N 0.235 121.566 121.223 0.180 0.000 1.989 76 L HA -0.171 4.170 4.340 0.001 0.000 0.211 76 L C 1.894 178.895 176.870 0.218 0.000 1.071 76 L CA 1.802 56.794 54.840 0.254 0.000 0.749 76 L CB -0.472 41.773 42.059 0.311 0.000 0.890 76 L HN 0.004 nan 8.230 nan 0.000 0.431 77 F N -0.149 119.821 119.950 0.034 0.000 2.293 77 F HA -0.133 4.395 4.527 0.001 0.000 0.300 77 F C 2.403 178.071 175.800 -0.219 0.000 1.086 77 F CA 1.318 59.217 58.000 -0.169 0.000 1.375 77 F CB -0.306 38.267 39.000 -0.712 0.000 1.045 77 F HN 0.066 nan 8.300 nan 0.000 0.516 78 K N -0.167 120.256 120.400 0.038 0.000 2.186 78 K HA -0.117 4.203 4.320 0.001 0.000 0.202 78 K C 2.073 178.629 176.600 -0.073 0.000 1.052 78 K CA 0.693 57.013 56.287 0.055 0.000 0.965 78 K CB 0.007 32.560 32.500 0.088 0.000 0.746 78 K HN 0.123 nan 8.250 nan 0.000 0.457 79 K N -0.231 120.078 120.400 -0.153 0.000 2.243 79 K HA -0.023 4.298 4.320 0.001 0.000 0.201 79 K C -0.304 175.937 176.600 -0.598 0.000 1.051 79 K CA 0.797 56.867 56.287 -0.362 0.000 0.970 79 K CB 0.324 32.579 32.500 -0.408 0.000 0.755 79 K HN -0.057 nan 8.250 nan 0.000 0.465 80 Y N -0.687 119.366 120.300 -0.410 0.000 2.570 80 Y HA 0.326 4.877 4.550 0.001 0.000 0.345 80 Y C -0.510 174.878 175.900 -0.853 0.000 1.014 80 Y CA -1.149 56.541 58.100 -0.683 0.000 1.063 80 Y CB 2.358 40.169 38.460 -1.082 0.000 1.272 80 Y HN -0.288 nan 8.280 nan 0.000 0.477 81 S N 2.354 117.742 115.700 -0.520 0.000 2.520 81 S HA 0.510 4.981 4.470 0.001 0.000 0.324 81 S C -1.138 173.226 174.600 -0.393 0.000 1.069 81 S CA -0.660 57.318 58.200 -0.371 0.000 1.121 81 S CB -0.455 62.652 63.200 -0.155 0.000 0.971 81 S HN 0.398 nan 8.310 nan 0.000 0.463 82 F N 2.874 122.773 119.950 -0.084 0.000 2.422 82 F HA 0.346 4.873 4.527 0.001 0.000 0.333 82 F C 1.394 177.171 175.800 -0.038 0.000 1.095 82 F CA -1.063 56.874 58.000 -0.103 0.000 1.038 82 F CB 1.301 40.168 39.000 -0.221 0.000 1.156 82 F HN 0.546 nan 8.300 nan 0.000 0.483 83 M N 1.406 121.119 119.600 0.188 0.000 2.516 83 M HA 0.649 5.129 4.480 0.001 0.000 0.259 83 M C 0.013 176.360 176.300 0.079 0.000 1.146 83 M CA 0.434 55.798 55.300 0.108 0.000 1.122 83 M CB 0.730 33.389 32.600 0.099 0.000 1.341 83 M HN 0.442 nan 8.290 nan 0.000 0.478 84 A N -0.064 122.803 122.820 0.079 0.000 2.566 84 A HA 0.717 5.037 4.320 0.001 0.000 0.290 84 A C -1.519 176.038 177.584 -0.046 0.000 1.071 84 A CA -0.752 51.296 52.037 0.019 0.000 0.658 84 A CB 1.227 20.224 19.000 -0.005 0.000 1.285 84 A HN 0.057 nan 8.150 nan 0.000 0.427 85 V N 0.851 120.738 119.914 -0.047 0.000 2.709 85 V HA 0.539 4.660 4.120 0.001 0.000 0.308 85 V C -0.764 175.298 176.094 -0.052 0.000 1.062 85 V CA -0.231 62.013 62.300 -0.094 0.000 0.901 85 V CB 1.706 33.504 31.823 -0.041 0.000 1.003 85 V HN 0.677 nan 8.190 nan 0.000 0.425 86 I N 3.827 124.344 120.570 -0.088 0.000 2.355 86 I HA 0.369 4.540 4.170 0.001 0.000 0.288 86 I C -0.758 175.254 176.117 -0.175 0.000 0.999 86 I CA -0.567 60.638 61.300 -0.158 0.000 1.163 86 I CB 1.250 39.136 38.000 -0.190 0.000 1.316 86 I HN 0.666 nan 8.210 nan 0.000 0.454 87 H N 6.555 125.465 119.070 -0.267 0.000 2.641 87 H HA 0.362 4.919 4.556 0.001 0.000 0.295 87 H C -0.604 174.594 175.328 -0.216 0.000 1.070 87 H CA -0.489 55.486 56.048 -0.122 0.000 1.257 87 H CB 0.543 30.366 29.762 0.101 0.000 1.393 87 H HN 0.424 nan 8.280 nan 0.000 0.464 88 F N 2.378 122.270 119.950 -0.096 0.000 2.712 88 F HA 0.377 4.905 4.527 0.001 0.000 0.297 88 F C 1.531 177.217 175.800 -0.190 0.000 1.114 88 F CA 0.309 58.216 58.000 -0.155 0.000 1.305 88 F CB -0.157 38.795 39.000 -0.080 0.000 1.086 88 F HN 0.592 nan 8.300 nan 0.000 0.599 89 A N 1.125 123.950 122.820 0.009 0.000 2.561 89 A HA 0.451 4.772 4.320 0.001 0.000 0.251 89 A C 0.750 178.320 177.584 -0.023 0.000 1.062 89 A CA 1.231 53.297 52.037 0.047 0.000 0.761 89 A CB -0.973 18.119 19.000 0.154 0.000 0.986 89 A HN 0.566 nan 8.150 nan 0.000 0.510 90 G N 0.763 109.567 108.800 0.007 0.000 2.321 90 G HA2 0.443 4.403 3.960 0.001 0.000 0.298 90 G HA3 0.443 4.403 3.960 0.001 0.000 0.298 90 G C -1.249 173.614 174.900 -0.062 0.000 1.385 90 G CA -1.022 44.063 45.100 -0.025 0.000 0.856 90 G HN 0.841 nan 8.290 nan 0.000 0.584 91 L N 0.197 121.303 121.223 -0.195 0.000 2.307 91 L HA 0.614 4.955 4.340 0.001 0.000 0.282 91 L C 0.565 177.442 176.870 0.012 0.000 1.051 91 L CA -0.824 53.797 54.840 -0.364 0.000 0.804 91 L CB 1.816 43.157 42.059 -1.197 0.000 1.197 91 L HN 0.758 nan 8.230 nan 0.000 0.431 92 K N 0.524 121.012 120.400 0.146 0.000 2.562 92 K HA 0.355 4.675 4.320 0.001 0.000 0.201 92 K C -0.118 176.325 176.600 -0.263 0.000 1.131 92 K CA -0.205 56.072 56.287 -0.016 0.000 1.059 92 K CB 0.738 33.226 32.500 -0.020 0.000 0.913 92 K HN 0.371 nan 8.250 nan 0.000 0.563 93 A N 1.459 124.328 122.820 0.082 0.000 2.437 93 A HA 0.376 4.696 4.320 0.001 0.000 0.303 93 A C 1.154 178.645 177.584 -0.155 0.000 1.324 93 A CA -0.576 51.453 52.037 -0.013 0.000 0.983 93 A CB -0.044 19.015 19.000 0.099 0.000 1.142 93 A HN 0.067 nan 8.150 nan 0.000 0.541 94 V N 3.655 123.408 119.914 -0.268 0.000 2.282 94 V HA -0.294 3.826 4.120 0.001 0.000 0.249 94 V C 2.740 178.722 176.094 -0.187 0.000 1.057 94 V CA 2.854 65.011 62.300 -0.238 0.000 1.032 94 V CB -0.994 30.727 31.823 -0.170 0.000 0.645 94 V HN 0.944 nan 8.190 nan 0.000 0.447 95 G N -1.348 107.383 108.800 -0.115 0.000 2.432 95 G HA2 -0.277 3.683 3.960 0.001 0.000 0.219 95 G HA3 -0.277 3.683 3.960 0.001 0.000 0.219 95 G C 1.536 176.377 174.900 -0.098 0.000 1.135 95 G CA 0.860 45.911 45.100 -0.081 0.000 0.767 95 G HN 0.600 nan 8.290 nan 0.000 0.550 96 E N 0.943 121.080 120.200 -0.105 0.000 2.285 96 E HA -0.090 4.260 4.350 0.001 0.000 0.194 96 E C 2.585 178.996 176.600 -0.316 0.000 0.997 96 E CA 0.951 57.302 56.400 -0.082 0.000 0.845 96 E CB -0.062 29.689 29.700 0.085 0.000 0.782 96 E HN 0.511 nan 8.360 nan 0.000 0.491 97 S N -0.380 114.921 115.700 -0.665 0.000 2.419 97 S HA -0.105 4.365 4.470 0.001 0.000 0.233 97 S C 1.957 176.308 174.600 -0.416 0.000 1.016 97 S CA 1.060 58.642 58.200 -1.030 0.000 0.974 97 S CB -0.217 62.326 63.200 -1.095 0.000 0.786 97 S HN 0.145 nan 8.310 nan 0.000 0.492 98 V N 2.361 122.131 119.914 -0.239 0.000 2.453 98 V HA -0.133 3.988 4.120 0.001 0.000 0.247 98 V C 2.924 178.984 176.094 -0.057 0.000 1.048 98 V CA 1.968 64.201 62.300 -0.112 0.000 1.049 98 V CB -0.856 30.921 31.823 -0.078 0.000 0.672 98 V HN 0.713 nan 8.190 nan 0.000 0.457 99 Q N 0.586 120.355 119.800 -0.051 0.000 2.269 99 Q HA -0.079 4.262 4.340 0.001 0.000 0.201 99 Q C 1.202 177.219 176.000 0.029 0.000 0.946 99 Q CA 1.170 56.973 55.803 -0.001 0.000 0.877 99 Q CB 0.184 28.929 28.738 0.013 0.000 0.963 99 Q HN 0.502 nan 8.270 nan 0.000 0.472 100 K N 0.910 121.328 120.400 0.031 0.000 3.202 100 K HA 0.223 4.544 4.320 0.001 0.000 0.206 100 K C -2.150 174.533 176.600 0.138 0.000 1.142 100 K CA -1.564 54.787 56.287 0.107 0.000 0.979 100 K CB 1.424 34.037 32.500 0.188 0.000 0.863 100 K HN 0.129 nan 8.250 nan 0.000 0.479 101 P HA -0.255 nan 4.420 nan 0.000 0.216 101 P C 1.287 178.727 177.300 0.233 0.000 1.157 101 P CA 1.190 64.351 63.100 0.102 0.000 0.880 101 P CB 0.275 32.086 31.700 0.185 0.000 0.791 102 L N -0.546 120.828 121.223 0.251 0.000 2.042 102 L HA -0.193 4.147 4.340 0.001 0.000 0.210 102 L C 2.018 179.011 176.870 0.204 0.000 1.076 102 L CA 2.043 57.037 54.840 0.256 0.000 0.749 102 L CB -0.970 41.189 42.059 0.167 0.000 0.893 102 L HN -0.019 nan 8.230 nan 0.000 0.432 103 D N -1.050 119.452 120.400 0.170 0.000 2.117 103 D HA -0.208 4.432 4.640 0.001 0.000 0.197 103 D C 1.964 178.282 176.300 0.032 0.000 0.987 103 D CA 1.229 55.285 54.000 0.094 0.000 0.829 103 D CB -0.316 40.530 40.800 0.077 0.000 0.961 103 D HN 0.254 nan 8.370 nan 0.000 0.460 104 Y N 0.035 120.298 120.300 -0.061 0.000 2.114 104 Y HA -0.215 4.335 4.550 0.001 0.000 0.284 104 Y C 2.344 178.159 175.900 -0.142 0.000 1.143 104 Y CA 1.197 59.206 58.100 -0.151 0.000 1.135 104 Y CB -0.883 37.421 38.460 -0.261 0.000 0.980 104 Y HN 0.118 nan 8.280 nan 0.000 0.499 105 Y N -0.827 119.580 120.300 0.179 0.000 2.200 105 Y HA -0.242 4.308 4.550 0.001 0.000 0.290 105 Y C 2.742 178.686 175.900 0.073 0.000 1.137 105 Y CA 1.445 59.619 58.100 0.124 0.000 1.163 105 Y CB -0.319 38.221 38.460 0.134 0.000 0.988 105 Y HN -0.035 nan 8.280 nan 0.000 0.518 106 R N 0.296 120.920 120.500 0.207 0.000 2.070 106 R HA -0.162 4.178 4.340 0.001 0.000 0.232 106 R C 2.086 178.417 176.300 0.052 0.000 1.138 106 R CA 2.042 58.208 56.100 0.110 0.000 0.936 106 R CB -0.717 29.630 30.300 0.078 0.000 0.839 106 R HN 0.165 nan 8.270 nan 0.000 0.429 107 V N 1.968 121.878 119.914 -0.007 0.000 2.261 107 V HA -0.274 3.847 4.120 0.001 0.000 0.246 107 V C 1.969 178.063 176.094 0.000 0.000 1.047 107 V CA 2.176 64.449 62.300 -0.045 0.000 1.015 107 V CB -0.724 31.004 31.823 -0.158 0.000 0.642 107 V HN 0.447 nan 8.190 nan 0.000 0.446 108 N N 0.226 118.926 118.700 0.001 0.000 2.080 108 N HA -0.069 4.672 4.740 0.001 0.000 0.189 108 N C 1.779 177.345 175.510 0.092 0.000 1.036 108 N CA 1.460 54.543 53.050 0.055 0.000 0.846 108 N CB -0.520 37.987 38.487 0.034 0.000 1.015 108 N HN 0.364 nan 8.380 nan 0.000 0.423 109 L N 0.168 121.460 121.223 0.115 0.000 2.007 109 L HA -0.059 4.281 4.340 0.001 0.000 0.205 109 L C 2.216 179.111 176.870 0.042 0.000 1.073 109 L CA 1.201 56.099 54.840 0.098 0.000 0.744 109 L CB -1.053 41.105 42.059 0.165 0.000 0.898 109 L HN 0.142 nan 8.230 nan 0.000 0.435 110 T N 0.078 114.662 114.554 0.050 0.000 2.684 110 T HA -0.146 4.205 4.350 0.001 0.000 0.267 110 T C 1.840 176.543 174.700 0.006 0.000 1.036 110 T CA 1.469 63.580 62.100 0.019 0.000 1.148 110 T CB -0.654 68.229 68.868 0.025 0.000 0.863 110 T HN 0.567 nan 8.240 nan 0.000 0.436 111 G N 1.067 109.883 108.800 0.027 0.000 2.446 111 G HA2 -0.246 3.715 3.960 0.001 0.000 0.217 111 G HA3 -0.246 3.715 3.960 0.001 0.000 0.217 111 G C 1.738 176.641 174.900 0.005 0.000 1.168 111 G CA 1.555 46.675 45.100 0.033 0.000 0.771 111 G HN 0.456 nan 8.290 nan 0.000 0.551 112 T N 1.291 115.860 114.554 0.025 0.000 2.708 112 T HA -0.059 4.291 4.350 0.001 0.000 0.266 112 T C 2.399 177.012 174.700 -0.145 0.000 1.037 112 T CA 1.062 63.117 62.100 -0.074 0.000 1.146 112 T CB -0.177 68.667 68.868 -0.041 0.000 0.865 112 T HN 0.251 nan 8.240 nan 0.000 0.435 113 I N 0.804 121.312 120.570 -0.104 0.000 2.163 113 I HA -0.254 3.917 4.170 0.001 0.000 0.243 113 I C 2.837 178.891 176.117 -0.105 0.000 1.085 113 I CA 1.413 62.644 61.300 -0.115 0.000 1.347 113 I CB -0.356 37.590 38.000 -0.090 0.000 1.044 113 I HN 0.222 nan 8.210 nan 0.000 0.408 114 Q N 0.490 120.241 119.800 -0.081 0.000 2.096 114 Q HA -0.254 4.087 4.340 0.001 0.000 0.204 114 Q C 2.124 178.058 176.000 -0.109 0.000 0.982 114 Q CA 1.833 57.591 55.803 -0.075 0.000 0.850 114 Q CB -0.246 28.463 28.738 -0.049 0.000 0.901 114 Q HN 0.418 nan 8.270 nan 0.000 0.422 115 L N -0.244 120.898 121.223 -0.135 0.000 2.017 115 L HA -0.148 4.193 4.340 0.001 0.000 0.208 115 L C 1.872 178.649 176.870 -0.155 0.000 1.073 115 L CA 1.709 56.444 54.840 -0.176 0.000 0.745 115 L CB -0.537 41.357 42.059 -0.274 0.000 0.894 115 L HN 0.332 nan 8.230 nan 0.000 0.432 116 L N -0.692 120.445 121.223 -0.144 0.000 2.079 116 L HA -0.227 4.113 4.340 0.001 0.000 0.210 116 L C 2.591 179.453 176.870 -0.013 0.000 1.081 116 L CA 1.581 56.374 54.840 -0.078 0.000 0.752 116 L CB -0.629 41.308 42.059 -0.203 0.000 0.896 116 L HN 0.408 nan 8.230 nan 0.000 0.433 117 E N 0.100 120.259 120.200 -0.068 0.000 2.077 117 E HA -0.211 4.140 4.350 0.001 0.000 0.193 117 E C 2.276 178.847 176.600 -0.049 0.000 0.989 117 E CA 1.105 57.478 56.400 -0.045 0.000 0.800 117 E CB 0.063 29.727 29.700 -0.059 0.000 0.746 117 E HN 0.426 nan 8.360 nan 0.000 0.452 118 I N 0.599 121.089 120.570 -0.134 0.000 2.315 118 I HA -0.256 3.914 4.170 0.001 0.000 0.248 118 I C 2.437 178.382 176.117 -0.287 0.000 1.117 118 I CA 1.142 62.304 61.300 -0.231 0.000 1.404 118 I CB -0.666 37.066 38.000 -0.446 0.000 1.071 118 I HN 0.236 nan 8.210 nan 0.000 0.419 119 M N 0.767 120.212 119.600 -0.258 0.000 2.080 119 M HA -0.253 4.228 4.480 0.001 0.000 0.260 119 M C 2.426 178.775 176.300 0.081 0.000 1.068 119 M CA 1.951 57.224 55.300 -0.046 0.000 1.109 119 M CB -0.496 32.203 32.600 0.166 0.000 1.342 119 M HN 0.161 nan 8.290 nan 0.000 0.405 120 K N 0.782 121.294 120.400 0.186 0.000 2.026 120 K HA -0.146 4.174 4.320 0.001 0.000 0.208 120 K C 1.927 178.570 176.600 0.071 0.000 1.048 120 K CA 1.679 58.095 56.287 0.214 0.000 0.929 120 K CB -0.217 32.471 32.500 0.314 0.000 0.713 120 K HN 0.248 nan 8.250 nan 0.000 0.439 121 A N 0.612 123.449 122.820 0.028 0.000 1.972 121 A HA -0.150 4.171 4.320 0.001 0.000 0.219 121 A C 1.284 178.786 177.584 -0.137 0.000 1.169 121 A CA 1.657 53.656 52.037 -0.063 0.000 0.635 121 A CB -0.728 18.209 19.000 -0.104 0.000 0.810 121 A HN 0.560 nan 8.150 nan 0.000 0.446 122 H N -1.550 117.518 119.070 -0.005 0.000 2.539 122 H HA 0.368 4.924 4.556 0.001 0.000 0.269 122 H C 1.481 176.852 175.328 0.072 0.000 0.980 122 H CA 0.433 56.529 56.048 0.080 0.000 1.152 122 H CB 0.157 30.069 29.762 0.250 0.000 1.407 122 H HN 0.586 nan 8.280 nan 0.000 0.564 123 G N 0.573 109.418 108.800 0.075 0.000 2.160 123 G HA2 -0.280 3.681 3.960 0.001 0.000 0.251 123 G HA3 -0.280 3.681 3.960 0.001 0.000 0.251 123 G C -0.058 174.820 174.900 -0.037 0.000 1.008 123 G CA 0.443 45.537 45.100 -0.011 0.000 0.724 123 G HN 0.267 nan 8.290 nan 0.000 0.514 124 V N 0.633 120.558 119.914 0.020 0.000 2.258 124 V HA 0.320 4.441 4.120 0.001 0.000 0.258 124 V C 0.904 176.821 176.094 -0.295 0.000 1.121 124 V CA -0.019 62.288 62.300 0.011 0.000 0.942 124 V CB 0.914 32.919 31.823 0.304 0.000 1.170 124 V HN 0.357 nan 8.190 nan 0.000 0.487 125 K N 2.927 122.993 120.400 -0.557 0.000 2.811 125 K HA 0.318 4.639 4.320 0.001 0.000 0.217 125 K C -0.187 176.032 176.600 -0.636 0.000 1.115 125 K CA -0.214 55.326 56.287 -1.246 0.000 1.179 125 K CB 0.185 31.782 32.500 -1.505 0.000 0.994 125 K HN 0.469 nan 8.250 nan 0.000 0.464 126 N N 1.721 120.273 118.700 -0.247 0.000 2.491 126 N HA 0.292 5.033 4.740 0.001 0.000 0.274 126 N C -1.574 173.973 175.510 0.062 0.000 1.023 126 N CA -0.497 52.534 53.050 -0.032 0.000 0.902 126 N CB 2.084 40.555 38.487 -0.027 0.000 1.267 126 N HN 0.064 nan 8.380 nan 0.000 0.503 127 L N 1.875 123.183 121.223 0.143 0.000 2.409 127 L HA 0.629 4.969 4.340 0.001 0.000 0.262 127 L C -1.479 175.457 176.870 0.109 0.000 0.992 127 L CA -0.690 54.234 54.840 0.141 0.000 0.817 127 L CB 2.184 44.381 42.059 0.230 0.000 1.350 127 L HN 0.159 nan 8.230 nan 0.000 0.411 128 V N 4.590 124.546 119.914 0.069 0.000 2.378 128 V HA 0.411 4.532 4.120 0.001 0.000 0.288 128 V C -0.766 175.378 176.094 0.083 0.000 1.016 128 V CA -0.358 61.962 62.300 0.035 0.000 0.840 128 V CB 1.258 33.054 31.823 -0.046 0.000 0.994 128 V HN 0.638 nan 8.190 nan 0.000 0.431 129 F N 3.725 123.644 119.950 -0.051 0.000 2.427 129 F HA 0.525 5.053 4.527 0.001 0.000 0.346 129 F C 0.662 176.433 175.800 -0.048 0.000 1.120 129 F CA -0.168 57.811 58.000 -0.036 0.000 1.033 129 F CB 1.685 40.686 39.000 0.001 0.000 1.126 129 F HN 0.435 nan 8.300 nan 0.000 0.462 130 S N 5.049 120.351 115.700 -0.664 0.000 2.494 130 S HA 0.196 4.666 4.470 0.001 0.000 0.312 130 S C 0.107 174.142 174.600 -0.941 0.000 1.121 130 S CA -0.239 57.717 58.200 -0.407 0.000 1.068 130 S CB 0.013 63.203 63.200 -0.017 0.000 1.141 130 S HN 0.797 nan 8.310 nan 0.000 0.527 131 S N 3.202 118.453 115.700 -0.749 0.000 2.495 131 S HA 0.713 5.184 4.470 0.001 0.000 0.273 131 S C -0.194 174.021 174.600 -0.641 0.000 1.156 131 S CA -0.484 57.303 58.200 -0.688 0.000 1.032 131 S CB 1.017 64.022 63.200 -0.325 0.000 1.160 131 S HN 0.677 nan 8.310 nan 0.000 0.489 132 S N -0.860 114.534 115.700 -0.511 0.000 2.572 132 S HA 0.599 5.069 4.470 0.001 0.000 0.274 132 S C 0.052 174.342 174.600 -0.515 0.000 1.150 132 S CA -0.064 57.805 58.200 -0.553 0.000 0.944 132 S CB 1.138 64.162 63.200 -0.293 0.000 1.071 132 S HN 0.924 nan 8.310 nan 0.000 0.479 133 A N 2.942 125.350 122.820 -0.686 0.000 2.248 133 A HA 0.072 4.393 4.320 0.001 0.000 0.210 133 A C 1.968 179.245 177.584 -0.512 0.000 1.174 133 A CA 1.565 53.147 52.037 -0.759 0.000 0.750 133 A CB -1.187 16.889 19.000 -1.539 0.000 0.780 133 A HN 1.241 nan 8.150 nan 0.000 0.478 134 T N -1.747 112.619 114.554 -0.313 0.000 2.977 134 T HA -0.137 4.214 4.350 0.001 0.000 0.271 134 T C 1.663 176.294 174.700 -0.115 0.000 1.105 134 T CA 1.353 63.419 62.100 -0.057 0.000 1.116 134 T CB -1.222 67.665 68.868 0.032 0.000 0.878 134 T HN 0.833 nan 8.240 nan 0.000 0.509 135 V N -1.667 118.098 119.914 -0.248 0.000 2.867 135 V HA -0.088 4.033 4.120 0.001 0.000 0.260 135 V C 2.115 178.028 176.094 -0.301 0.000 1.099 135 V CA 0.935 63.063 62.300 -0.285 0.000 1.122 135 V CB -1.631 30.050 31.823 -0.236 0.000 0.708 135 V HN 0.560 nan 8.190 nan 0.000 0.490 136 Y N 2.109 122.327 120.300 -0.136 0.000 2.509 136 Y HA 0.378 4.929 4.550 0.001 0.000 0.293 136 Y C 2.058 177.916 175.900 -0.070 0.000 1.133 136 Y CA 0.673 58.709 58.100 -0.107 0.000 1.283 136 Y CB -0.346 37.965 38.460 -0.249 0.000 1.001 136 Y HN 0.609 nan 8.280 nan 0.000 0.555 137 G N 0.818 109.646 108.800 0.046 0.000 2.601 137 G HA2 -0.332 3.628 3.960 0.001 0.000 0.252 137 G HA3 -0.332 3.628 3.960 0.001 0.000 0.252 137 G C -0.586 174.339 174.900 0.043 0.000 1.294 137 G CA -0.188 44.924 45.100 0.021 0.000 0.912 137 G HN 0.460 nan 8.290 nan 0.000 0.574 138 N N 2.598 121.314 118.700 0.028 0.000 2.475 138 N HA 0.448 5.189 4.740 0.001 0.000 0.267 138 N C -2.483 173.039 175.510 0.019 0.000 1.169 138 N CA -0.806 52.247 53.050 0.004 0.000 0.947 138 N CB 0.844 39.330 38.487 -0.001 0.000 1.061 138 N HN 0.374 nan 8.380 nan 0.000 0.466 139 P HA -0.054 nan 4.420 nan 0.000 0.264 139 P C -0.395 176.944 177.300 0.065 0.000 1.193 139 P CA 0.373 63.401 63.100 -0.120 0.000 0.763 139 P CB 0.566 32.115 31.700 -0.252 0.000 0.810 140 Q N 1.848 121.828 119.800 0.300 0.000 2.356 140 Q HA 0.104 4.445 4.340 0.001 0.000 0.205 140 Q C -0.179 175.929 176.000 0.180 0.000 0.901 140 Q CA 0.421 56.297 55.803 0.120 0.000 0.938 140 Q CB -0.003 28.728 28.738 -0.012 0.000 1.081 140 Q HN 0.653 nan 8.270 nan 0.000 0.517 141 Y N -3.114 117.258 120.300 0.120 0.000 2.662 141 Y HA 0.589 5.140 4.550 0.001 0.000 0.334 141 Y C -1.972 173.881 175.900 -0.078 0.000 1.185 141 Y CA -1.489 56.622 58.100 0.019 0.000 1.074 141 Y CB 0.879 39.350 38.460 0.018 0.000 1.330 141 Y HN -0.244 nan 8.280 nan 0.000 0.458 142 L N 3.247 124.514 121.223 0.074 0.000 2.370 142 L HA 0.710 5.050 4.340 0.001 0.000 0.266 142 L C -2.352 174.495 176.870 -0.038 0.000 1.002 142 L CA -1.944 52.783 54.840 -0.187 0.000 0.818 142 L CB 2.502 44.329 42.059 -0.387 0.000 1.325 142 L HN 0.589 nan 8.230 nan 0.000 0.418 143 P HA 0.265 nan 4.420 nan 0.000 0.274 143 P C -0.831 176.331 177.300 -0.230 0.000 1.237 143 P CA -0.491 62.394 63.100 -0.359 0.000 0.793 143 P CB 0.663 32.318 31.700 -0.074 0.000 0.977 144 L N 2.228 123.202 121.223 -0.415 0.000 2.410 144 L HA 0.143 4.484 4.340 0.001 0.000 0.273 144 L C 0.860 177.499 176.870 -0.385 0.000 1.144 144 L CA 0.074 54.551 54.840 -0.605 0.000 0.863 144 L CB -0.119 41.444 42.059 -0.827 0.000 1.140 144 L HN 0.541 nan 8.230 nan 0.000 0.463 145 D N 0.853 121.107 120.400 -0.244 0.000 2.525 145 D HA 0.181 4.822 4.640 0.001 0.000 0.249 145 D C 0.379 176.677 176.300 -0.004 0.000 1.072 145 D CA -0.781 53.194 54.000 -0.041 0.000 1.067 145 D CB 0.752 41.626 40.800 0.123 0.000 1.282 145 D HN 0.281 nan 8.370 nan 0.000 0.587 146 E N -0.607 119.676 120.200 0.137 0.000 2.401 146 E HA 0.020 4.371 4.350 0.001 0.000 0.199 146 E C 1.372 178.108 176.600 0.226 0.000 1.023 146 E CA 1.294 57.826 56.400 0.219 0.000 0.859 146 E CB -0.305 29.476 29.700 0.134 0.000 0.780 146 E HN 0.515 nan 8.360 nan 0.000 0.523 147 A N 0.035 122.980 122.820 0.209 0.000 2.238 147 A HA -0.021 4.299 4.320 0.001 0.000 0.210 147 A C 0.665 178.408 177.584 0.265 0.000 1.179 147 A CA -0.193 51.966 52.037 0.203 0.000 0.827 147 A CB -0.219 18.878 19.000 0.162 0.000 0.856 147 A HN 0.241 nan 8.150 nan 0.000 0.488 148 H N 1.779 120.948 119.070 0.165 0.000 2.848 148 H HA 0.173 4.730 4.556 0.001 0.000 0.341 148 H C -2.399 173.035 175.328 0.177 0.000 1.060 148 H CA -1.324 54.758 56.048 0.057 0.000 1.444 148 H CB 0.858 30.382 29.762 -0.397 0.000 1.446 148 H HN 0.092 nan 8.280 nan 0.000 0.583 149 P HA -0.012 nan 4.420 nan 0.000 0.266 149 P C -0.476 176.943 177.300 0.199 0.000 1.195 149 P CA 0.077 63.205 63.100 0.047 0.000 0.768 149 P CB 0.477 32.119 31.700 -0.097 0.000 0.838 150 T N -2.343 112.250 114.554 0.064 0.000 2.942 150 T HA 0.656 5.007 4.350 0.001 0.000 0.289 150 T C 0.752 175.177 174.700 -0.458 0.000 1.044 150 T CA -0.163 61.867 62.100 -0.116 0.000 1.023 150 T CB 1.607 70.411 68.868 -0.108 0.000 1.123 150 T HN 0.675 nan 8.240 nan 0.000 0.512 151 G N -0.510 107.743 108.800 -0.912 0.000 2.163 151 G HA2 -0.104 3.857 3.960 0.001 0.000 0.213 151 G HA3 -0.104 3.857 3.960 0.001 0.000 0.213 151 G C 0.910 175.476 174.900 -0.557 0.000 0.991 151 G CA 0.111 44.361 45.100 -1.417 0.000 0.653 151 G HN 1.400 nan 8.290 nan 0.000 0.518 152 G N 0.173 108.788 108.800 -0.308 0.000 2.920 152 G HA2 0.277 4.237 3.960 0.001 0.000 0.208 152 G HA3 0.277 4.237 3.960 0.001 0.000 0.208 152 G C 1.196 176.028 174.900 -0.114 0.000 1.159 152 G CA 0.856 45.868 45.100 -0.148 0.000 0.784 152 G HN 1.508 nan 8.290 nan 0.000 0.535 153 C N 1.328 120.533 119.300 -0.159 0.000 2.431 153 C HA 0.242 4.702 4.460 0.001 0.000 0.397 153 C C 1.946 176.901 174.990 -0.058 0.000 1.436 153 C CA 0.293 59.247 59.018 -0.106 0.000 1.596 153 C CB -0.508 27.150 27.740 -0.137 0.000 2.550 153 C HN 0.403 nan 8.230 nan 0.000 0.596 154 T N -0.147 114.386 114.554 -0.036 0.000 3.040 154 T HA 0.052 4.402 4.350 0.001 0.000 0.252 154 T C 0.374 175.065 174.700 -0.014 0.000 1.064 154 T CA 0.628 62.718 62.100 -0.017 0.000 1.110 154 T CB -0.318 68.541 68.868 -0.015 0.000 0.921 154 T HN 0.909 nan 8.240 nan 0.000 0.480 155 N N 1.332 120.016 118.700 -0.026 0.000 2.459 155 N HA 0.439 5.179 4.740 0.001 0.000 0.288 155 N C -2.523 172.947 175.510 -0.066 0.000 1.186 155 N CA -2.182 50.845 53.050 -0.038 0.000 0.917 155 N CB 1.157 39.620 38.487 -0.041 0.000 1.219 155 N HN -0.272 nan 8.380 nan 0.000 0.525 156 P HA -0.149 nan 4.420 nan 0.000 0.217 156 P C 0.893 178.016 177.300 -0.294 0.000 1.150 156 P CA 1.091 64.065 63.100 -0.211 0.000 0.832 156 P CB -0.151 31.379 31.700 -0.284 0.000 0.787 157 Y N 0.973 121.089 120.300 -0.307 0.000 2.097 157 Y HA -0.186 4.365 4.550 0.001 0.000 0.282 157 Y C 2.513 178.336 175.900 -0.129 0.000 1.152 157 Y CA 2.294 60.295 58.100 -0.166 0.000 1.136 157 Y CB -1.129 37.253 38.460 -0.131 0.000 0.975 157 Y HN -0.099 nan 8.280 nan 0.000 0.498 158 G N 0.260 108.921 108.800 -0.232 0.000 2.446 158 G HA2 -0.287 3.673 3.960 0.001 0.000 0.217 158 G HA3 -0.287 3.673 3.960 0.001 0.000 0.217 158 G C 1.622 176.343 174.900 -0.299 0.000 1.168 158 G CA 1.219 46.162 45.100 -0.262 0.000 0.771 158 G HN 0.417 nan 8.290 nan 0.000 0.551 159 K N 0.876 121.088 120.400 -0.313 0.000 2.057 159 K HA -0.088 4.232 4.320 0.001 0.000 0.207 159 K C 3.037 179.118 176.600 -0.864 0.000 1.049 159 K CA 1.509 57.478 56.287 -0.531 0.000 0.931 159 K CB -0.236 31.965 32.500 -0.499 0.000 0.714 159 K HN 0.465 nan 8.250 nan 0.000 0.440 160 S N 1.370 116.743 115.700 -0.546 0.000 2.383 160 S HA -0.154 4.317 4.470 0.001 0.000 0.229 160 S C 1.847 176.324 174.600 -0.205 0.000 1.030 160 S CA 0.962 58.980 58.200 -0.304 0.000 1.002 160 S CB -0.135 62.956 63.200 -0.183 0.000 0.829 160 S HN 0.091 nan 8.310 nan 0.000 0.467 161 K N 1.108 121.331 120.400 -0.295 0.000 2.002 161 K HA 0.039 4.359 4.320 0.001 0.000 0.209 161 K C 1.786 178.390 176.600 0.007 0.000 1.048 161 K CA 1.314 57.516 56.287 -0.141 0.000 0.930 161 K CB -1.201 31.104 32.500 -0.325 0.000 0.714 161 K HN 0.540 nan 8.250 nan 0.000 0.438 162 F N 1.410 121.251 119.950 -0.181 0.000 2.161 162 F HA -0.194 4.333 4.527 0.001 0.000 0.300 162 F C 1.875 177.743 175.800 0.114 0.000 1.089 162 F CA 1.145 59.101 58.000 -0.073 0.000 1.282 162 F CB -0.255 38.683 39.000 -0.104 0.000 1.010 162 F HN -0.137 nan 8.300 nan 0.000 0.485 163 F N 0.630 120.425 119.950 -0.259 0.000 2.134 163 F HA -0.144 4.383 4.527 0.001 0.000 0.299 163 F C 2.422 178.021 175.800 -0.335 0.000 1.097 163 F CA 0.990 58.788 58.000 -0.336 0.000 1.264 163 F CB -1.513 37.426 39.000 -0.102 0.000 1.001 163 F HN 0.012 nan 8.300 nan 0.000 0.479 164 I N 0.008 120.547 120.570 -0.051 0.000 2.179 164 I HA -0.276 3.895 4.170 0.001 0.000 0.242 164 I C 2.347 178.246 176.117 -0.363 0.000 1.088 164 I CA 1.386 62.531 61.300 -0.258 0.000 1.357 164 I CB -0.514 37.252 38.000 -0.390 0.000 1.051 164 I HN 0.137 nan 8.210 nan 0.000 0.409 165 E N 0.454 120.505 120.200 -0.249 0.000 2.085 165 E HA -0.239 4.111 4.350 0.001 0.000 0.194 165 E C 2.133 178.580 176.600 -0.254 0.000 0.994 165 E CA 1.150 57.431 56.400 -0.198 0.000 0.801 165 E CB -0.068 29.588 29.700 -0.074 0.000 0.743 165 E HN 0.436 nan 8.360 nan 0.000 0.453 166 E N 0.309 120.300 120.200 -0.349 0.000 2.077 166 E HA -0.156 4.195 4.350 0.001 0.000 0.193 166 E C 2.102 178.533 176.600 -0.282 0.000 0.989 166 E CA 0.996 57.190 56.400 -0.344 0.000 0.800 166 E CB -0.195 29.205 29.700 -0.500 0.000 0.746 166 E HN 0.388 nan 8.360 nan 0.000 0.452 167 M N 0.033 119.459 119.600 -0.289 0.000 2.117 167 M HA -0.107 4.373 4.480 0.001 0.000 0.262 167 M C 2.451 178.569 176.300 -0.304 0.000 1.065 167 M CA 1.203 56.337 55.300 -0.277 0.000 1.114 167 M CB -0.420 32.019 32.600 -0.268 0.000 1.361 167 M HN 0.038 nan 8.290 nan 0.000 0.408 168 I N 0.105 120.481 120.570 -0.324 0.000 2.179 168 I HA -0.300 3.871 4.170 0.001 0.000 0.242 168 I C 2.603 178.557 176.117 -0.271 0.000 1.088 168 I CA 1.446 62.545 61.300 -0.336 0.000 1.357 168 I CB -0.387 37.429 38.000 -0.307 0.000 1.051 168 I HN 0.269 nan 8.210 nan 0.000 0.409 169 R N 0.600 120.974 120.500 -0.209 0.000 2.083 169 R HA -0.185 4.156 4.340 0.001 0.000 0.237 169 R C 1.917 178.119 176.300 -0.162 0.000 1.137 169 R CA 1.744 57.750 56.100 -0.156 0.000 0.951 169 R CB -0.543 29.682 30.300 -0.126 0.000 0.851 169 R HN 0.370 nan 8.270 nan 0.000 0.434 170 D N 0.872 121.160 120.400 -0.186 0.000 2.144 170 D HA -0.146 4.494 4.640 0.001 0.000 0.199 170 D C 1.874 178.058 176.300 -0.194 0.000 0.984 170 D CA 0.842 54.739 54.000 -0.171 0.000 0.834 170 D CB -0.201 40.494 40.800 -0.175 0.000 0.955 170 D HN 0.073 nan 8.370 nan 0.000 0.465 171 L N 0.474 121.531 121.223 -0.277 0.000 2.046 171 L HA -0.127 4.214 4.340 0.001 0.000 0.208 171 L C 2.122 178.793 176.870 -0.332 0.000 1.077 171 L CA 1.563 56.176 54.840 -0.378 0.000 0.747 171 L CB -0.503 41.187 42.059 -0.615 0.000 0.896 171 L HN 0.014 nan 8.230 nan 0.000 0.432 172 C N -0.631 118.516 119.300 -0.255 0.000 2.435 172 C HA -0.130 4.331 4.460 0.001 0.000 0.279 172 C C 2.749 177.717 174.990 -0.037 0.000 1.321 172 C CA 0.974 59.941 59.018 -0.084 0.000 1.752 172 C CB -0.872 26.844 27.740 -0.039 0.000 1.959 172 C HN 0.685 nan 8.230 nan 0.000 0.500 173 Q N 0.646 120.403 119.800 -0.070 0.000 2.119 173 Q HA -0.133 4.208 4.340 0.001 0.000 0.201 173 Q C 2.212 178.190 176.000 -0.036 0.000 0.972 173 Q CA 1.727 57.501 55.803 -0.047 0.000 0.847 173 Q CB -0.128 28.569 28.738 -0.067 0.000 0.903 173 Q HN 0.683 nan 8.270 nan 0.000 0.433 174 A N -0.035 122.752 122.820 -0.055 0.000 1.975 174 A HA -0.027 4.294 4.320 0.001 0.000 0.215 174 A C 0.351 177.939 177.584 0.007 0.000 1.170 174 A CA 0.864 52.878 52.037 -0.038 0.000 0.656 174 A CB 0.339 19.300 19.000 -0.065 0.000 0.821 174 A HN 0.367 nan 8.150 nan 0.000 0.449 175 D N -0.991 119.433 120.400 0.041 0.000 2.402 175 D HA 0.259 4.900 4.640 0.001 0.000 0.252 175 D C 0.395 176.816 176.300 0.203 0.000 1.294 175 D CA -0.415 53.673 54.000 0.147 0.000 0.948 175 D CB 0.817 41.778 40.800 0.267 0.000 1.202 175 D HN 0.004 nan 8.370 nan 0.000 0.561 176 K N 0.936 121.411 120.400 0.125 0.000 2.360 176 K HA -0.063 4.258 4.320 0.001 0.000 0.201 176 K C 1.486 178.151 176.600 0.108 0.000 1.046 176 K CA 1.249 57.597 56.287 0.101 0.000 0.945 176 K CB 0.054 32.589 32.500 0.058 0.000 0.750 176 K HN 0.539 nan 8.250 nan 0.000 0.464 177 T N -2.811 111.812 114.554 0.116 0.000 3.088 177 T HA -0.051 4.299 4.350 0.001 0.000 0.259 177 T C 0.459 175.162 174.700 0.005 0.000 1.122 177 T CA -0.351 61.771 62.100 0.036 0.000 1.095 177 T CB -0.146 68.711 68.868 -0.018 0.000 0.930 177 T HN 0.079 nan 8.240 nan 0.000 0.508 178 W N 2.760 124.058 121.300 -0.003 0.000 2.218 178 W HA 0.464 5.125 4.660 0.002 0.000 0.326 178 W C 0.067 176.586 176.519 -0.000 0.000 1.276 178 W CA -0.583 56.760 57.345 -0.004 0.000 1.210 178 W CB 0.480 29.928 29.460 -0.020 0.000 1.143 178 W HN 0.065 nan 8.180 nan 0.000 0.563 179 N N 2.350 121.183 118.700 0.221 0.000 2.314 179 N HA 0.713 5.454 4.740 0.001 0.000 0.294 179 N C -1.351 174.287 175.510 0.213 0.000 1.029 179 N CA -0.618 52.530 53.050 0.164 0.000 0.845 179 N CB 2.018 40.553 38.487 0.081 0.000 1.321 179 N HN 0.398 nan 8.380 nan 0.000 0.481 180 A N 1.410 124.330 122.820 0.165 0.000 2.488 180 A HA 0.543 4.863 4.320 0.001 0.000 0.295 180 A C -1.165 176.475 177.584 0.095 0.000 1.045 180 A CA -0.567 51.557 52.037 0.145 0.000 0.703 180 A CB 1.122 20.198 19.000 0.127 0.000 1.271 180 A HN 0.312 nan 8.150 nan 0.000 0.400 181 V N 3.408 123.379 119.914 0.096 0.000 2.384 181 V HA 0.448 4.568 4.120 0.001 0.000 0.287 181 V C -0.403 175.737 176.094 0.076 0.000 1.020 181 V CA -0.312 62.041 62.300 0.090 0.000 0.850 181 V CB 1.306 33.198 31.823 0.115 0.000 0.987 181 V HN 0.725 nan 8.190 nan 0.000 0.436 182 L N 6.273 127.527 121.223 0.052 0.000 2.280 182 L HA 0.574 4.915 4.340 0.001 0.000 0.287 182 L C -0.642 176.229 176.870 0.002 0.000 1.023 182 L CA -0.381 54.503 54.840 0.073 0.000 0.819 182 L CB 1.166 43.279 42.059 0.089 0.000 1.212 182 L HN 0.407 nan 8.230 nan 0.000 0.420 183 L N 4.627 125.817 121.223 -0.055 0.000 2.265 183 L HA 0.497 4.837 4.340 0.001 0.000 0.289 183 L C 0.046 176.896 176.870 -0.033 0.000 1.033 183 L CA -0.427 54.377 54.840 -0.061 0.000 0.814 183 L CB 1.156 43.072 42.059 -0.238 0.000 1.203 183 L HN 0.578 nan 8.230 nan 0.000 0.423 184 R N 4.008 124.488 120.500 -0.034 0.000 2.255 184 R HA 0.554 4.894 4.340 0.001 0.000 0.326 184 R C -1.292 174.976 176.300 -0.053 0.000 0.986 184 R CA -0.543 55.462 56.100 -0.160 0.000 0.847 184 R CB 1.245 31.452 30.300 -0.155 0.000 1.111 184 R HN 0.490 nan 8.270 nan 0.000 0.452 185 Y N 0.122 120.296 120.300 -0.209 0.000 2.655 185 Y HA 0.515 5.066 4.550 0.001 0.000 0.336 185 Y C -0.696 175.048 175.900 -0.259 0.000 1.154 185 Y CA -1.363 56.641 58.100 -0.160 0.000 1.055 185 Y CB 0.489 38.934 38.460 -0.024 0.000 1.295 185 Y HN 0.184 nan 8.280 nan 0.000 0.465 186 F N 0.396 120.462 119.950 0.193 0.000 2.506 186 F HA 0.324 4.851 4.527 0.001 0.000 0.215 186 F C 0.345 176.196 175.800 0.086 0.000 1.168 186 F CA -0.189 57.845 58.000 0.056 0.000 0.942 186 F CB -0.069 38.925 39.000 -0.011 0.000 1.083 186 F HN 0.403 nan 8.300 nan 0.000 0.661 187 N N 1.930 120.764 118.700 0.224 0.000 2.469 187 N HA 0.275 5.015 4.740 0.001 0.000 0.253 187 N C -2.830 172.807 175.510 0.212 0.000 0.970 187 N CA -1.433 51.667 53.050 0.082 0.000 0.940 187 N CB 1.027 39.274 38.487 -0.400 0.000 1.128 187 N HN -0.063 nan 8.380 nan 0.000 0.503 188 P HA 0.181 nan 4.420 nan 0.000 0.276 188 P C -0.092 177.384 177.300 0.293 0.000 1.230 188 P CA 0.021 63.253 63.100 0.221 0.000 0.776 188 P CB 1.297 33.083 31.700 0.144 0.000 0.888 189 T N 0.474 115.145 114.554 0.196 0.000 2.731 189 T HA 0.653 5.004 4.350 0.001 0.000 0.300 189 T C -0.360 174.272 174.700 -0.114 0.000 1.283 189 T CA 0.548 62.739 62.100 0.152 0.000 1.005 189 T CB 0.843 69.834 68.868 0.205 0.000 1.420 189 T HN 0.754 nan 8.240 nan 0.000 0.503 190 G N 0.587 109.290 108.800 -0.162 0.000 2.681 190 G HA2 0.458 4.418 3.960 0.001 0.000 0.220 190 G HA3 0.458 4.418 3.960 0.001 0.000 0.220 190 G C -0.222 174.547 174.900 -0.219 0.000 1.353 190 G CA -0.044 44.810 45.100 -0.409 0.000 0.872 190 G HN 1.990 nan 8.290 nan 0.000 0.557 191 A N -2.184 120.551 122.820 -0.142 0.000 2.544 191 A HA 0.665 4.986 4.320 0.001 0.000 0.291 191 A C -0.279 177.512 177.584 0.345 0.000 1.055 191 A CA 0.523 52.619 52.037 0.097 0.000 0.651 191 A CB 0.542 19.559 19.000 0.028 0.000 1.296 191 A HN 2.127 nan 8.150 nan 0.000 0.431 192 H N 0.944 120.274 119.070 0.433 0.000 3.064 192 H HA 0.195 4.751 4.556 0.001 0.000 0.329 192 H C 1.548 176.985 175.328 0.181 0.000 1.020 192 H CA 0.976 57.179 56.048 0.259 0.000 1.402 192 H CB 1.202 31.016 29.762 0.087 0.000 1.379 192 H HN 0.901 nan 8.280 nan 0.000 0.594 193 A N 3.808 126.419 122.820 -0.348 0.000 2.084 193 A HA -0.234 4.086 4.320 0.001 0.000 0.221 193 A C 2.510 180.119 177.584 0.042 0.000 1.161 193 A CA 1.865 53.822 52.037 -0.134 0.000 0.653 193 A CB -0.725 18.166 19.000 -0.182 0.000 0.802 193 A HN 0.831 nan 8.150 nan 0.000 0.457 194 S N -1.560 114.287 115.700 0.245 0.000 2.399 194 S HA 0.210 4.680 4.470 0.001 0.000 0.231 194 S C 1.736 176.470 174.600 0.222 0.000 1.022 194 S CA 1.458 59.834 58.200 0.293 0.000 0.983 194 S CB -0.801 62.628 63.200 0.381 0.000 0.803 194 S HN 2.019 nan 8.310 nan 0.000 0.480 195 G N -0.492 108.467 108.800 0.265 0.000 2.159 195 G HA2 -0.271 3.690 3.960 0.001 0.000 0.256 195 G HA3 -0.271 3.690 3.960 0.001 0.000 0.256 195 G C 0.711 175.808 174.900 0.328 0.000 0.977 195 G CA 0.174 45.437 45.100 0.271 0.000 0.652 195 G HN 0.621 nan 8.290 nan 0.000 0.531 196 C N 0.015 119.475 119.300 0.267 0.000 2.533 196 C HA 0.551 5.012 4.460 0.001 0.000 0.272 196 C C 1.282 176.448 174.990 0.293 0.000 1.371 196 C CA 1.012 60.174 59.018 0.240 0.000 1.758 196 C CB -1.147 26.673 27.740 0.134 0.000 1.972 196 C HN 0.712 nan 8.230 nan 0.000 0.522 197 I N -2.165 118.456 120.570 0.086 0.000 2.969 197 I HA 0.922 5.093 4.170 0.001 0.000 0.307 197 I C -0.072 175.527 176.117 -0.862 0.000 1.149 197 I CA -0.304 60.841 61.300 -0.258 0.000 1.008 197 I CB 1.773 39.707 38.000 -0.110 0.000 1.232 197 I HN 0.131 nan 8.210 nan 0.000 0.435 198 G N 2.189 110.142 108.800 -1.412 0.000 2.335 198 G HA2 0.234 4.195 3.960 0.001 0.000 0.291 198 G HA3 0.234 4.195 3.960 0.001 0.000 0.291 198 G C -2.050 172.357 174.900 -0.822 0.000 1.261 198 G CA -0.733 43.565 45.100 -1.336 0.000 0.871 198 G HN 0.894 nan 8.290 nan 0.000 0.491 199 E N 0.543 120.286 120.200 -0.762 0.000 2.200 199 E HA 0.368 4.719 4.350 0.001 0.000 0.283 199 E C -0.787 175.854 176.600 0.069 0.000 1.015 199 E CA -0.556 55.510 56.400 -0.558 0.000 0.819 199 E CB 0.724 29.664 29.700 -1.267 0.000 1.081 199 E HN 0.268 nan 8.360 nan 0.000 0.397 200 D N 4.639 125.148 120.400 0.181 0.000 2.382 200 D HA 0.100 4.741 4.640 0.001 0.000 0.240 200 D C -2.203 174.144 176.300 0.077 0.000 1.146 200 D CA -1.420 52.719 54.000 0.233 0.000 0.897 200 D CB 0.740 41.686 40.800 0.244 0.000 1.197 200 D HN 0.316 nan 8.370 nan 0.000 0.432 201 P HA -0.001 nan 4.420 nan 0.000 0.262 201 P C -0.456 176.837 177.300 -0.012 0.000 1.199 201 P CA -0.047 63.036 63.100 -0.028 0.000 0.763 201 P CB 0.435 32.098 31.700 -0.062 0.000 0.790 202 Q N 1.929 121.711 119.800 -0.031 0.000 2.222 202 Q HA 0.276 4.616 4.340 0.001 0.000 0.252 202 Q C 1.799 177.793 176.000 -0.010 0.000 0.926 202 Q CA -0.267 55.531 55.803 -0.009 0.000 0.899 202 Q CB 1.174 29.906 28.738 -0.009 0.000 1.250 202 Q HN 0.546 nan 8.270 nan 0.000 0.441 203 G N 2.204 111.013 108.800 0.015 0.000 2.446 203 G HA2 -0.126 3.835 3.960 0.001 0.000 0.217 203 G HA3 -0.126 3.835 3.960 0.001 0.000 0.217 203 G C 0.532 175.450 174.900 0.031 0.000 1.168 203 G CA 0.546 45.660 45.100 0.023 0.000 0.771 203 G HN 0.571 nan 8.290 nan 0.000 0.551 204 I N 1.953 122.548 120.570 0.042 0.000 2.623 204 I HA 0.241 4.412 4.170 0.001 0.000 0.275 204 I C -2.492 173.662 176.117 0.062 0.000 1.108 204 I CA -1.821 59.517 61.300 0.063 0.000 1.120 204 I CB 1.924 39.956 38.000 0.053 0.000 1.249 204 I HN -0.086 nan 8.210 nan 0.000 0.500 205 P HA 0.056 nan 4.420 nan 0.000 0.266 205 P C 0.182 177.552 177.300 0.115 0.000 1.193 205 P CA 0.117 63.264 63.100 0.080 0.000 0.770 205 P CB 0.825 32.569 31.700 0.074 0.000 0.836 206 N N 0.665 119.412 118.700 0.079 0.000 2.392 206 N HA -0.011 4.730 4.740 0.001 0.000 0.177 206 N C 0.352 175.919 175.510 0.094 0.000 1.066 206 N CA 0.397 53.476 53.050 0.048 0.000 0.895 206 N CB -0.205 38.279 38.487 -0.004 0.000 0.988 206 N HN 0.632 nan 8.380 nan 0.000 0.457 207 N N -1.804 117.002 118.700 0.175 0.000 2.902 207 N HA 0.179 4.920 4.740 0.001 0.000 0.268 207 N C 0.223 175.955 175.510 0.370 0.000 1.450 207 N CA -0.734 52.461 53.050 0.241 0.000 0.819 207 N CB 0.720 39.361 38.487 0.257 0.000 1.540 207 N HN -0.263 nan 8.380 nan 0.000 0.545 208 L N -0.283 121.179 121.223 0.398 0.000 2.109 208 L HA 0.166 4.507 4.340 0.001 0.000 0.207 208 L C 1.777 178.836 176.870 0.315 0.000 1.086 208 L CA 1.503 56.564 54.840 0.368 0.000 0.760 208 L CB -0.644 41.573 42.059 0.263 0.000 0.910 208 L HN 0.684 nan 8.230 nan 0.000 0.437 209 M N 0.013 119.742 119.600 0.215 0.000 2.089 209 M HA -0.168 4.313 4.480 0.001 0.000 0.257 209 M C -0.158 176.196 176.300 0.090 0.000 1.071 209 M CA 2.111 57.461 55.300 0.084 0.000 1.096 209 M CB -2.256 30.375 32.600 0.052 0.000 1.330 209 M HN 0.181 nan 8.290 nan 0.000 0.403 210 P HA -0.153 nan 4.420 nan 0.000 0.216 210 P C 1.329 178.567 177.300 -0.104 0.000 1.150 210 P CA 1.538 64.606 63.100 -0.053 0.000 0.837 210 P CB -0.405 31.209 31.700 -0.143 0.000 0.786 211 Y N -0.551 119.785 120.300 0.060 0.000 2.163 211 Y HA -0.131 4.420 4.550 0.001 0.000 0.288 211 Y C 2.565 178.498 175.900 0.055 0.000 1.136 211 Y CA 0.910 59.048 58.100 0.063 0.000 1.147 211 Y CB -1.425 37.084 38.460 0.082 0.000 0.987 211 Y HN -0.273 nan 8.280 nan 0.000 0.509 212 V N -1.137 118.902 119.914 0.208 0.000 2.295 212 V HA -0.299 3.821 4.120 0.001 0.000 0.246 212 V C 2.482 178.628 176.094 0.088 0.000 1.049 212 V CA 2.151 64.518 62.300 0.112 0.000 1.024 212 V CB -0.911 30.939 31.823 0.046 0.000 0.648 212 V HN 0.417 nan 8.190 nan 0.000 0.447 213 S N -1.240 114.513 115.700 0.088 0.000 2.399 213 S HA -0.260 4.211 4.470 0.001 0.000 0.231 213 S C 2.014 176.690 174.600 0.126 0.000 1.022 213 S CA 1.783 60.057 58.200 0.124 0.000 0.983 213 S CB -0.178 63.091 63.200 0.115 0.000 0.803 213 S HN 0.683 nan 8.310 nan 0.000 0.480 214 Q N -0.101 119.738 119.800 0.066 0.000 2.083 214 Q HA -0.012 4.328 4.340 0.001 0.000 0.198 214 Q C 2.202 178.247 176.000 0.075 0.000 0.969 214 Q CA 1.486 57.316 55.803 0.045 0.000 0.838 214 Q CB -0.134 28.608 28.738 0.006 0.000 0.900 214 Q HN 0.428 nan 8.270 nan 0.000 0.436 215 V N 0.787 120.754 119.914 0.089 0.000 2.490 215 V HA -0.291 3.829 4.120 0.001 0.000 0.250 215 V C 2.151 178.288 176.094 0.071 0.000 1.061 215 V CA 1.787 64.134 62.300 0.080 0.000 1.064 215 V CB -0.828 31.047 31.823 0.087 0.000 0.670 215 V HN 0.406 nan 8.190 nan 0.000 0.461 216 A N 0.277 123.148 122.820 0.085 0.000 1.898 216 A HA -0.098 4.222 4.320 0.001 0.000 0.216 216 A C 1.965 179.657 177.584 0.180 0.000 1.181 216 A CA 1.708 53.787 52.037 0.070 0.000 0.620 216 A CB -0.474 18.503 19.000 -0.038 0.000 0.819 216 A HN 0.589 nan 8.150 nan 0.000 0.442 217 I N -1.035 119.681 120.570 0.243 0.000 3.564 217 I HA 0.181 4.352 4.170 0.001 0.000 0.294 217 I C 1.668 177.840 176.117 0.091 0.000 1.289 217 I CA 0.614 62.032 61.300 0.195 0.000 1.325 217 I CB -0.407 37.644 38.000 0.085 0.000 1.039 217 I HN 0.424 nan 8.210 nan 0.000 0.474 218 G N 1.654 110.499 108.800 0.074 0.000 2.205 218 G HA2 -0.353 3.607 3.960 0.001 0.000 0.261 218 G HA3 -0.353 3.607 3.960 0.001 0.000 0.261 218 G C 1.076 175.993 174.900 0.029 0.000 0.980 218 G CA 0.284 45.411 45.100 0.044 0.000 0.632 218 G HN 0.403 nan 8.290 nan 0.000 0.533 219 R N 0.012 120.526 120.500 0.024 0.000 2.357 219 R HA 0.179 4.520 4.340 0.001 0.000 0.202 219 R C 1.124 177.436 176.300 0.019 0.000 1.047 219 R CA 1.073 57.177 56.100 0.007 0.000 1.034 219 R CB 0.032 30.322 30.300 -0.016 0.000 0.875 219 R HN 0.475 nan 8.270 nan 0.000 0.473 220 R N -0.723 119.799 120.500 0.036 0.000 2.561 220 R HA 0.048 4.389 4.340 0.001 0.000 0.266 220 R C -0.261 176.069 176.300 0.051 0.000 1.091 220 R CA -0.457 55.675 56.100 0.053 0.000 0.927 220 R CB 1.111 31.459 30.300 0.080 0.000 1.240 220 R HN -0.072 nan 8.270 nan 0.000 0.449 221 E N 1.660 121.887 120.200 0.044 0.000 2.001 221 E HA 0.012 4.363 4.350 0.001 0.000 0.195 221 E C -0.155 176.465 176.600 0.034 0.000 1.002 221 E CA 1.759 58.178 56.400 0.032 0.000 0.819 221 E CB 0.106 29.819 29.700 0.020 0.000 0.769 221 E HN 0.548 nan 8.360 nan 0.000 0.454 222 A N -0.201 122.644 122.820 0.041 0.000 2.556 222 A HA 0.529 4.850 4.320 0.001 0.000 0.294 222 A C -1.551 176.075 177.584 0.070 0.000 1.091 222 A CA -0.701 51.363 52.037 0.046 0.000 0.704 222 A CB 1.206 20.212 19.000 0.010 0.000 1.300 222 A HN 0.172 nan 8.150 nan 0.000 0.406 223 L N 0.878 122.161 121.223 0.100 0.000 2.334 223 L HA 0.439 4.780 4.340 0.001 0.000 0.277 223 L C -0.159 176.741 176.870 0.051 0.000 1.075 223 L CA -0.047 54.854 54.840 0.101 0.000 0.804 223 L CB 0.880 43.012 42.059 0.122 0.000 1.174 223 L HN 0.741 nan 8.230 nan 0.000 0.438 224 N N 3.052 121.734 118.700 -0.029 0.000 2.434 224 N HA 0.402 5.142 4.740 0.001 0.000 0.272 224 N C -1.352 173.978 175.510 -0.300 0.000 1.040 224 N CA -0.648 52.267 53.050 -0.225 0.000 0.956 224 N CB 1.605 39.847 38.487 -0.407 0.000 1.108 224 N HN 0.327 nan 8.380 nan 0.000 0.481 225 V N 3.987 123.727 119.914 -0.291 0.000 2.293 225 V HA 0.229 4.349 4.120 0.001 0.000 0.275 225 V C -0.545 175.404 176.094 -0.242 0.000 1.021 225 V CA -0.608 61.603 62.300 -0.147 0.000 0.815 225 V CB -0.224 31.598 31.823 -0.003 0.000 1.025 225 V HN 0.593 nan 8.190 nan 0.000 0.448 226 F N 4.035 124.019 119.950 0.056 0.000 2.613 226 F HA 0.519 5.047 4.527 0.001 0.000 0.341 226 F C 1.272 177.137 175.800 0.107 0.000 1.288 226 F CA 0.632 58.673 58.000 0.068 0.000 1.103 226 F CB -0.163 38.877 39.000 0.067 0.000 1.423 226 F HN 0.732 nan 8.300 nan 0.000 0.651 227 G N 2.854 111.723 108.800 0.114 0.000 2.907 227 G HA2 -0.136 3.825 3.960 0.001 0.000 0.686 227 G HA3 -0.136 3.825 3.960 0.001 0.000 0.686 227 G C -0.290 174.641 174.900 0.051 0.000 1.115 227 G CA -0.496 44.612 45.100 0.014 0.000 0.760 227 G HN 0.792 nan 8.290 nan 0.000 0.620 228 N N 0.044 118.731 118.700 -0.022 0.000 2.217 228 N HA 0.128 4.869 4.740 0.001 0.000 0.239 228 N C 0.446 175.954 175.510 -0.004 0.000 1.330 228 N CA 0.683 53.752 53.050 0.032 0.000 0.838 228 N CB 0.666 39.182 38.487 0.047 0.000 1.287 228 N HN 0.653 nan 8.380 nan 0.000 0.498 229 D N -0.777 119.558 120.400 -0.109 0.000 2.462 229 D HA 0.076 4.716 4.640 0.001 0.000 0.221 229 D C -0.422 175.799 176.300 -0.132 0.000 1.173 229 D CA -0.476 53.454 54.000 -0.117 0.000 0.831 229 D CB -0.528 40.191 40.800 -0.135 0.000 1.001 229 D HN 0.064 nan 8.370 nan 0.000 0.499 230 Y N 1.146 121.461 120.300 0.026 0.000 2.314 230 Y HA 0.181 4.732 4.550 0.001 0.000 0.334 230 Y C 1.142 177.055 175.900 0.022 0.000 1.266 230 Y CA -0.344 57.771 58.100 0.025 0.000 1.391 230 Y CB 0.601 39.077 38.460 0.027 0.000 1.306 230 Y HN -0.137 nan 8.280 nan 0.000 0.558 231 D N 1.421 121.960 120.400 0.232 0.000 2.885 231 D HA 0.037 4.678 4.640 0.001 0.000 0.234 231 D C 0.150 176.515 176.300 0.109 0.000 1.129 231 D CA 0.209 54.286 54.000 0.128 0.000 0.991 231 D CB -0.616 40.242 40.800 0.097 0.000 1.137 231 D HN 0.546 nan 8.370 nan 0.000 0.459 232 T N -3.901 110.721 114.554 0.114 0.000 2.927 232 T HA 0.222 4.572 4.350 0.001 0.000 0.286 232 T C 1.312 176.045 174.700 0.055 0.000 1.040 232 T CA -0.882 61.263 62.100 0.076 0.000 1.010 232 T CB 2.383 71.293 68.868 0.071 0.000 1.177 232 T HN 0.095 nan 8.240 nan 0.000 0.546 233 E N 0.544 120.764 120.200 0.034 0.000 2.130 233 E HA -0.265 4.086 4.350 0.001 0.000 0.196 233 E C 0.913 177.529 176.600 0.027 0.000 0.998 233 E CA 2.181 58.595 56.400 0.023 0.000 0.806 233 E CB -0.194 29.511 29.700 0.008 0.000 0.738 233 E HN 0.801 nan 8.360 nan 0.000 0.459 234 D N -2.226 118.193 120.400 0.032 0.000 2.469 234 D HA 0.158 4.799 4.640 0.001 0.000 0.213 234 D C 1.220 177.549 176.300 0.049 0.000 1.135 234 D CA 0.595 54.614 54.000 0.031 0.000 0.834 234 D CB 0.631 41.440 40.800 0.014 0.000 1.009 234 D HN 0.351 nan 8.370 nan 0.000 0.507 235 G N 0.387 109.232 108.800 0.076 0.000 2.320 235 G HA2 -0.295 3.665 3.960 0.001 0.000 0.242 235 G HA3 -0.295 3.665 3.960 0.001 0.000 0.242 235 G C 0.624 175.635 174.900 0.184 0.000 1.033 235 G CA 0.609 45.773 45.100 0.108 0.000 0.620 235 G HN 0.878 nan 8.290 nan 0.000 0.517 236 T N -0.216 114.421 114.554 0.139 0.000 2.899 236 T HA 0.614 4.965 4.350 0.001 0.000 0.284 236 T C 1.010 175.791 174.700 0.136 0.000 1.004 236 T CA 0.487 62.689 62.100 0.170 0.000 1.043 236 T CB 1.718 70.629 68.868 0.072 0.000 1.013 236 T HN 1.571 nan 8.240 nan 0.000 0.518 237 G N 0.491 109.347 108.800 0.094 0.000 2.380 237 G HA2 0.455 4.415 3.960 0.001 0.000 0.242 237 G HA3 0.455 4.415 3.960 0.001 0.000 0.242 237 G C -0.515 174.353 174.900 -0.053 0.000 1.298 237 G CA -0.637 44.386 45.100 -0.128 0.000 0.878 237 G HN 0.817 nan 8.290 nan 0.000 0.542 238 V N 4.626 124.486 119.914 -0.090 0.000 2.350 238 V HA 0.491 4.611 4.120 0.001 0.000 0.276 238 V C -0.018 176.045 176.094 -0.051 0.000 1.028 238 V CA -0.789 61.488 62.300 -0.039 0.000 0.860 238 V CB 0.973 32.777 31.823 -0.032 0.000 0.990 238 V HN 0.670 nan 8.190 nan 0.000 0.453 239 R N 2.164 122.671 120.500 0.011 0.000 2.892 239 R HA 0.514 4.855 4.340 0.001 0.000 0.265 239 R C -0.799 175.499 176.300 -0.003 0.000 1.025 239 R CA -1.013 55.061 56.100 -0.044 0.000 0.982 239 R CB 1.469 31.795 30.300 0.043 0.000 1.185 239 R HN 0.657 nan 8.270 nan 0.000 0.484 240 D N 1.245 121.527 120.400 -0.196 0.000 2.349 240 D HA 0.268 4.909 4.640 0.001 0.000 0.232 240 D C -0.986 175.318 176.300 0.006 0.000 1.071 240 D CA -0.140 53.838 54.000 -0.036 0.000 0.832 240 D CB 0.466 41.221 40.800 -0.074 0.000 1.086 240 D HN 0.254 nan 8.370 nan 0.000 0.504 241 Y N 2.461 122.951 120.300 0.318 0.000 2.446 241 Y HA 0.503 5.054 4.550 0.001 0.000 0.345 241 Y C 0.087 176.200 175.900 0.356 0.000 0.984 241 Y CA -0.957 57.342 58.100 0.332 0.000 1.058 241 Y CB 2.323 40.963 38.460 0.300 0.000 1.220 241 Y HN 0.265 nan 8.280 nan 0.000 0.455 242 I N 2.612 123.429 120.570 0.411 0.000 2.582 242 I HA 0.292 4.462 4.170 0.001 0.000 0.292 242 I C -0.909 175.366 176.117 0.264 0.000 1.066 242 I CA -0.837 60.670 61.300 0.346 0.000 1.053 242 I CB 1.230 39.420 38.000 0.317 0.000 1.241 242 I HN 0.672 nan 8.210 nan 0.000 0.421 243 H N 6.547 125.715 119.070 0.163 0.000 2.929 243 H HA 0.022 4.579 4.556 0.001 0.000 0.317 243 H C 0.865 176.195 175.328 0.004 0.000 1.031 243 H CA 0.850 56.945 56.048 0.079 0.000 1.466 243 H CB 1.815 31.612 29.762 0.058 0.000 1.482 243 H HN 0.650 nan 8.280 nan 0.000 0.561 244 V N 5.965 125.879 119.914 -0.001 0.000 2.453 244 V HA -0.251 3.870 4.120 0.001 0.000 0.252 244 V C 2.043 178.110 176.094 -0.044 0.000 1.068 244 V CA 2.021 64.185 62.300 -0.226 0.000 1.070 244 V CB -0.308 31.062 31.823 -0.755 0.000 0.664 244 V HN 0.640 nan 8.190 nan 0.000 0.461 245 V N -0.094 119.982 119.914 0.269 0.000 2.323 245 V HA -0.177 3.943 4.120 0.001 0.000 0.244 245 V C 2.362 178.535 176.094 0.132 0.000 1.041 245 V CA 2.317 64.705 62.300 0.145 0.000 1.025 245 V CB -0.699 31.131 31.823 0.011 0.000 0.656 245 V HN 0.577 nan 8.190 nan 0.000 0.451 246 D N -0.101 120.394 120.400 0.159 0.000 2.123 246 D HA -0.163 4.477 4.640 0.001 0.000 0.196 246 D C 1.997 178.557 176.300 0.434 0.000 0.992 246 D CA 1.347 55.517 54.000 0.284 0.000 0.833 246 D CB -0.200 40.776 40.800 0.293 0.000 0.954 246 D HN 0.346 nan 8.370 nan 0.000 0.455 247 L N 0.819 122.183 121.223 0.235 0.000 2.046 247 L HA -0.088 4.253 4.340 0.001 0.000 0.208 247 L C 2.123 179.054 176.870 0.101 0.000 1.077 247 L CA 1.912 56.785 54.840 0.056 0.000 0.747 247 L CB -0.620 41.341 42.059 -0.163 0.000 0.896 247 L HN -0.044 nan 8.230 nan 0.000 0.432 248 A N -0.547 122.289 122.820 0.027 0.000 1.902 248 A HA -0.224 4.097 4.320 0.001 0.000 0.217 248 A C 2.339 180.015 177.584 0.153 0.000 1.181 248 A CA 1.948 53.996 52.037 0.019 0.000 0.623 248 A CB -0.518 18.492 19.000 0.017 0.000 0.818 248 A HN 0.517 nan 8.150 nan 0.000 0.443 249 K N -0.816 119.706 120.400 0.203 0.000 2.148 249 K HA -0.075 4.246 4.320 0.001 0.000 0.204 249 K C 2.033 178.772 176.600 0.232 0.000 1.050 249 K CA 0.914 57.347 56.287 0.244 0.000 0.942 249 K CB -0.370 32.309 32.500 0.299 0.000 0.724 249 K HN 0.479 nan 8.250 nan 0.000 0.446 250 G N 0.291 109.159 108.800 0.113 0.000 2.448 250 G HA2 -0.234 3.726 3.960 0.001 0.000 0.219 250 G HA3 -0.234 3.726 3.960 0.001 0.000 0.219 250 G C 0.936 175.672 174.900 -0.272 0.000 1.127 250 G CA 0.827 45.642 45.100 -0.474 0.000 0.766 250 G HN 0.312 nan 8.290 nan 0.000 0.552 251 H N -0.063 118.914 119.070 -0.155 0.000 2.423 251 H HA 0.050 4.606 4.556 0.001 0.000 0.297 251 H C 2.444 177.725 175.328 -0.077 0.000 1.075 251 H CA 0.698 56.688 56.048 -0.098 0.000 1.342 251 H CB 0.093 29.856 29.762 0.002 0.000 1.395 251 H HN 0.228 nan 8.280 nan 0.000 0.530 252 I N 0.490 121.104 120.570 0.073 0.000 2.252 252 I HA -0.143 4.028 4.170 0.001 0.000 0.245 252 I C 2.504 178.628 176.117 0.012 0.000 1.102 252 I CA 1.150 62.462 61.300 0.019 0.000 1.385 252 I CB -1.415 36.639 38.000 0.089 0.000 1.064 252 I HN 0.242 nan 8.210 nan 0.000 0.414 253 A N 0.665 123.500 122.820 0.026 0.000 1.933 253 A HA -0.119 4.202 4.320 0.001 0.000 0.218 253 A C 2.541 180.098 177.584 -0.045 0.000 1.175 253 A CA 1.928 53.973 52.037 0.015 0.000 0.628 253 A CB -0.846 18.180 19.000 0.043 0.000 0.814 253 A HN 0.394 nan 8.150 nan 0.000 0.444 254 A N -0.587 122.174 122.820 -0.099 0.000 1.933 254 A HA -0.018 4.303 4.320 0.001 0.000 0.218 254 A C 2.101 179.668 177.584 -0.029 0.000 1.175 254 A CA 1.674 53.665 52.037 -0.076 0.000 0.628 254 A CB -0.556 18.368 19.000 -0.126 0.000 0.814 254 A HN 0.658 nan 8.150 nan 0.000 0.444 255 L N -0.187 121.007 121.223 -0.049 0.000 2.046 255 L HA -0.112 4.229 4.340 0.001 0.000 0.208 255 L C 2.396 179.263 176.870 -0.004 0.000 1.077 255 L CA 1.925 56.730 54.840 -0.057 0.000 0.747 255 L CB -0.573 41.385 42.059 -0.169 0.000 0.896 255 L HN 0.341 nan 8.230 nan 0.000 0.432 256 R N -0.670 119.846 120.500 0.027 0.000 2.096 256 R HA -0.195 4.145 4.340 0.001 0.000 0.235 256 R C 2.259 178.592 176.300 0.056 0.000 1.127 256 R CA 1.370 57.514 56.100 0.073 0.000 0.968 256 R CB -0.233 30.121 30.300 0.090 0.000 0.861 256 R HN 0.176 nan 8.270 nan 0.000 0.440 257 K N 1.065 121.489 120.400 0.040 0.000 2.147 257 K HA -0.075 4.245 4.320 0.001 0.000 0.205 257 K C 1.780 178.418 176.600 0.063 0.000 1.049 257 K CA 1.077 57.396 56.287 0.053 0.000 0.936 257 K CB -0.209 32.325 32.500 0.058 0.000 0.722 257 K HN 0.118 nan 8.250 nan 0.000 0.446 258 L N 0.049 121.305 121.223 0.054 0.000 2.083 258 L HA -0.184 4.156 4.340 0.001 0.000 0.209 258 L C 2.123 179.020 176.870 0.046 0.000 1.083 258 L CA 1.088 55.959 54.840 0.052 0.000 0.752 258 L CB -0.358 41.725 42.059 0.039 0.000 0.899 258 L HN 0.085 nan 8.230 nan 0.000 0.433 259 K N 0.757 121.187 120.400 0.049 0.000 2.211 259 K HA -0.178 4.143 4.320 0.001 0.000 0.204 259 K C 1.523 178.149 176.600 0.044 0.000 1.047 259 K CA 1.272 57.588 56.287 0.048 0.000 0.935 259 K CB -0.141 32.396 32.500 0.062 0.000 0.728 259 K HN 0.375 nan 8.250 nan 0.000 0.452 260 E N 0.816 121.045 120.200 0.048 0.000 2.463 260 E HA -0.027 4.324 4.350 0.001 0.000 0.191 260 E C -0.544 176.083 176.600 0.045 0.000 1.083 260 E CA -0.079 56.349 56.400 0.046 0.000 0.872 260 E CB 0.171 29.903 29.700 0.053 0.000 0.966 260 E HN 0.131 nan 8.360 nan 0.000 0.491 261 Q N -0.732 119.093 119.800 0.041 0.000 2.453 261 Q HA -0.219 4.121 4.340 0.001 0.000 0.330 261 Q C 1.005 177.035 176.000 0.051 0.000 1.417 261 Q CA 0.950 56.776 55.803 0.039 0.000 0.902 261 Q CB -2.929 25.827 28.738 0.030 0.000 1.154 261 Q HN 0.658 nan 8.270 nan 0.000 0.395 262 C N -2.946 116.392 119.300 0.064 0.000 2.500 262 C HA 0.443 4.903 4.460 0.001 0.000 0.273 262 C C 1.639 176.671 174.990 0.070 0.000 1.428 262 C CA 0.344 59.407 59.018 0.075 0.000 1.766 262 C CB -0.973 26.826 27.740 0.100 0.000 1.817 262 C HN 1.101 nan 8.230 nan 0.000 0.543 263 G N -0.308 108.536 108.800 0.075 0.000 2.539 263 G HA2 -0.295 3.666 3.960 0.001 0.000 0.256 263 G HA3 -0.295 3.666 3.960 0.001 0.000 0.256 263 G C -0.147 174.800 174.900 0.078 0.000 1.233 263 G CA 0.049 45.197 45.100 0.081 0.000 0.936 263 G HN 1.197 nan 8.290 nan 0.000 0.571 264 C N 3.064 122.393 119.300 0.049 0.000 2.303 264 C HA 0.796 5.256 4.460 0.001 0.000 0.341 264 C C 0.409 175.384 174.990 -0.024 0.000 1.244 264 C CA -0.581 58.448 59.018 0.018 0.000 1.765 264 C CB -0.990 26.745 27.740 -0.009 0.000 2.379 264 C HN 0.673 nan 8.230 nan 0.000 0.530 265 R N 5.370 125.842 120.500 -0.047 0.000 2.750 265 R HA 0.685 5.025 4.340 0.001 0.000 0.281 265 R C -1.350 174.772 176.300 -0.296 0.000 0.972 265 R CA -0.649 55.338 56.100 -0.189 0.000 0.912 265 R CB 1.669 31.889 30.300 -0.133 0.000 1.187 265 R HN 0.701 nan 8.270 nan 0.000 0.464 266 I N 2.377 122.628 120.570 -0.531 0.000 2.499 266 I HA 0.413 4.583 4.170 0.001 0.000 0.288 266 I C -1.215 174.516 176.117 -0.643 0.000 1.048 266 I CA -0.704 60.347 61.300 -0.415 0.000 1.062 266 I CB 1.546 39.433 38.000 -0.189 0.000 1.238 266 I HN 0.430 nan 8.210 nan 0.000 0.426 267 Y N 3.792 124.090 120.300 -0.004 0.000 2.457 267 Y HA 0.427 4.978 4.550 0.001 0.000 0.343 267 Y C -0.156 175.739 175.900 -0.009 0.000 0.994 267 Y CA -1.116 56.984 58.100 -0.001 0.000 1.031 267 Y CB 1.580 40.012 38.460 -0.046 0.000 1.246 267 Y HN 0.421 nan 8.280 nan 0.000 0.449 268 N N 2.839 121.663 118.700 0.208 0.000 2.499 268 N HA 0.441 5.182 4.740 0.001 0.000 0.281 268 N C -1.188 174.388 175.510 0.109 0.000 1.098 268 N CA -0.267 52.876 53.050 0.154 0.000 0.979 268 N CB 1.047 39.642 38.487 0.180 0.000 1.121 268 N HN 0.543 nan 8.380 nan 0.000 0.466 269 L N 1.268 122.515 121.223 0.040 0.000 2.313 269 L HA 0.789 5.129 4.340 0.001 0.000 0.283 269 L C 0.769 177.761 176.870 0.203 0.000 1.013 269 L CA -0.612 54.163 54.840 -0.107 0.000 0.816 269 L CB 1.665 43.468 42.059 -0.426 0.000 1.236 269 L HN 0.598 nan 8.230 nan 0.000 0.419 270 G N 0.044 109.102 108.800 0.431 0.000 2.349 270 G HA2 0.254 4.215 3.960 0.001 0.000 0.294 270 G HA3 0.254 4.215 3.960 0.001 0.000 0.294 270 G C 0.223 175.382 174.900 0.432 0.000 1.380 270 G CA 0.253 45.611 45.100 0.430 0.000 0.811 270 G HN 0.522 nan 8.290 nan 0.000 0.519 271 T N -2.935 111.810 114.554 0.318 0.000 3.043 271 T HA 0.371 4.722 4.350 0.001 0.000 0.263 271 T C 1.994 176.782 174.700 0.147 0.000 1.094 271 T CA 1.668 63.899 62.100 0.218 0.000 1.127 271 T CB 0.001 69.016 68.868 0.245 0.000 0.905 271 T HN 2.662 nan 8.240 nan 0.000 0.490 272 G N 0.347 109.241 108.800 0.156 0.000 2.175 272 G HA2 -0.192 3.768 3.960 0.001 0.000 0.244 272 G HA3 -0.192 3.768 3.960 0.001 0.000 0.244 272 G C 0.190 175.091 174.900 0.003 0.000 0.982 272 G CA 0.183 45.364 45.100 0.134 0.000 0.641 272 G HN 0.797 nan 8.290 nan 0.000 0.527 273 T N 0.765 115.228 114.554 -0.152 0.000 2.812 273 T HA 0.645 4.995 4.350 0.001 0.000 0.282 273 T C 0.592 174.821 174.700 -0.786 0.000 0.990 273 T CA 0.245 62.083 62.100 -0.437 0.000 0.960 273 T CB 1.778 70.476 68.868 -0.283 0.000 0.948 273 T HN 1.012 nan 8.240 nan 0.000 0.438 274 G N 1.547 109.761 108.800 -0.976 0.000 2.507 274 G HA2 0.549 4.510 3.960 0.001 0.000 0.271 274 G HA3 0.549 4.510 3.960 0.001 0.000 0.271 274 G C -1.435 172.962 174.900 -0.837 0.000 1.189 274 G CA -0.337 44.293 45.100 -0.784 0.000 0.859 274 G HN 0.584 nan 8.290 nan 0.000 0.542 275 Y N -0.073 120.225 120.300 -0.003 0.000 2.393 275 Y HA 0.488 5.039 4.550 0.001 0.000 0.341 275 Y C 0.818 176.721 175.900 0.004 0.000 0.988 275 Y CA -1.172 56.924 58.100 -0.005 0.000 1.078 275 Y CB 1.882 40.348 38.460 0.009 0.000 1.203 275 Y HN 0.648 nan 8.280 nan 0.000 0.453 276 S N 0.470 116.238 115.700 0.113 0.000 2.632 276 S HA 0.248 4.718 4.470 0.001 0.000 0.267 276 S C 0.861 175.484 174.600 0.039 0.000 1.276 276 S CA -0.627 57.605 58.200 0.053 0.000 0.998 276 S CB 1.074 64.287 63.200 0.021 0.000 0.953 276 S HN 0.481 nan 8.310 nan 0.000 0.547 277 V N 2.250 122.175 119.914 0.018 0.000 2.407 277 V HA -0.158 3.963 4.120 0.001 0.000 0.248 277 V C 2.394 178.431 176.094 -0.095 0.000 1.055 277 V CA 1.810 64.099 62.300 -0.018 0.000 1.049 277 V CB -1.157 30.664 31.823 -0.004 0.000 0.662 277 V HN 0.823 nan 8.190 nan 0.000 0.455 278 L N -0.596 120.560 121.223 -0.113 0.000 2.017 278 L HA -0.238 4.102 4.340 0.001 0.000 0.208 278 L C 2.761 179.560 176.870 -0.119 0.000 1.073 278 L CA 1.732 56.469 54.840 -0.172 0.000 0.745 278 L CB -0.599 41.377 42.059 -0.138 0.000 0.894 278 L HN 0.378 nan 8.230 nan 0.000 0.432 279 Q N -0.569 119.193 119.800 -0.063 0.000 2.096 279 Q HA -0.248 4.093 4.340 0.001 0.000 0.204 279 Q C 2.227 178.172 176.000 -0.090 0.000 0.982 279 Q CA 1.725 57.500 55.803 -0.046 0.000 0.850 279 Q CB -0.170 28.581 28.738 0.022 0.000 0.901 279 Q HN 0.531 nan 8.270 nan 0.000 0.422 280 M N -0.595 118.943 119.600 -0.103 0.000 2.254 280 M HA -0.120 4.360 4.480 0.001 0.000 0.265 280 M C 2.122 178.336 176.300 -0.143 0.000 1.066 280 M CA 0.784 55.988 55.300 -0.160 0.000 1.123 280 M CB 0.058 32.540 32.600 -0.197 0.000 1.388 280 M HN 0.016 nan 8.290 nan 0.000 0.425 281 V N 0.037 119.872 119.914 -0.132 0.000 2.358 281 V HA -0.261 3.860 4.120 0.001 0.000 0.246 281 V C 2.227 178.256 176.094 -0.108 0.000 1.047 281 V CA 1.764 63.991 62.300 -0.121 0.000 1.035 281 V CB -0.509 31.213 31.823 -0.169 0.000 0.658 281 V HN 0.448 nan 8.190 nan 0.000 0.452 282 Q N -0.221 119.516 119.800 -0.105 0.000 2.061 282 Q HA -0.175 4.166 4.340 0.001 0.000 0.204 282 Q C 2.338 178.278 176.000 -0.101 0.000 0.984 282 Q CA 2.162 57.913 55.803 -0.086 0.000 0.846 282 Q CB -0.519 28.177 28.738 -0.070 0.000 0.902 282 Q HN 0.664 nan 8.270 nan 0.000 0.421 283 A N -0.081 122.670 122.820 -0.116 0.000 1.933 283 A HA -0.213 4.108 4.320 0.001 0.000 0.218 283 A C 1.970 179.469 177.584 -0.141 0.000 1.175 283 A CA 1.690 53.649 52.037 -0.129 0.000 0.628 283 A CB -0.453 18.450 19.000 -0.161 0.000 0.814 283 A HN 0.404 nan 8.150 nan 0.000 0.444 284 M N -0.170 119.343 119.600 -0.146 0.000 2.349 284 M HA 0.016 4.496 4.480 0.001 0.000 0.266 284 M C 1.634 177.796 176.300 -0.229 0.000 1.076 284 M CA 1.363 56.562 55.300 -0.168 0.000 1.126 284 M CB -0.499 32.025 32.600 -0.126 0.000 1.392 284 M HN 0.523 nan 8.290 nan 0.000 0.440 285 E N -0.571 119.523 120.200 -0.176 0.000 2.046 285 E HA -0.189 4.161 4.350 0.001 0.000 0.190 285 E C 1.977 178.455 176.600 -0.205 0.000 0.982 285 E CA 0.798 57.087 56.400 -0.184 0.000 0.800 285 E CB -0.146 29.487 29.700 -0.112 0.000 0.756 285 E HN 0.388 nan 8.360 nan 0.000 0.449 286 K N 0.636 120.940 120.400 -0.160 0.000 2.044 286 K HA -0.179 4.141 4.320 0.001 0.000 0.210 286 K C 2.104 178.598 176.600 -0.176 0.000 1.049 286 K CA 1.328 57.532 56.287 -0.138 0.000 0.927 286 K CB -0.158 32.281 32.500 -0.103 0.000 0.713 286 K HN 0.061 nan 8.250 nan 0.000 0.443 287 A N 0.745 123.436 122.820 -0.215 0.000 1.930 287 A HA -0.129 4.192 4.320 0.001 0.000 0.217 287 A C 2.136 179.414 177.584 -0.511 0.000 1.175 287 A CA 2.184 54.074 52.037 -0.245 0.000 0.627 287 A CB -0.435 18.465 19.000 -0.167 0.000 0.815 287 A HN 0.508 nan 8.150 nan 0.000 0.443 288 S N -2.227 112.994 115.700 -0.798 0.000 2.425 288 S HA 0.339 4.809 4.470 0.001 0.000 0.225 288 S C 1.686 175.893 174.600 -0.655 0.000 1.024 288 S CA 1.223 58.583 58.200 -1.399 0.000 0.951 288 S CB -0.386 61.821 63.200 -1.656 0.000 0.796 288 S HN 1.875 nan 8.310 nan 0.000 0.498 289 G N 1.361 109.928 108.800 -0.388 0.000 2.184 289 G HA2 -0.250 3.711 3.960 0.001 0.000 0.264 289 G HA3 -0.250 3.711 3.960 0.001 0.000 0.264 289 G C 0.046 174.842 174.900 -0.174 0.000 0.975 289 G CA 0.485 45.462 45.100 -0.205 0.000 0.642 289 G HN 0.567 nan 8.290 nan 0.000 0.536 290 K N 0.248 120.497 120.400 -0.252 0.000 2.087 290 K HA 0.471 4.792 4.320 0.001 0.000 0.255 290 K C 0.190 176.711 176.600 -0.132 0.000 0.988 290 K CA -0.637 55.550 56.287 -0.167 0.000 0.915 290 K CB 1.394 33.793 32.500 -0.168 0.000 1.043 290 K HN 0.114 nan 8.250 nan 0.000 0.457 291 K N 1.800 122.157 120.400 -0.072 0.000 2.174 291 K HA 0.331 4.651 4.320 0.001 0.000 0.275 291 K C -0.449 176.137 176.600 -0.024 0.000 1.015 291 K CA -0.338 55.923 56.287 -0.043 0.000 0.933 291 K CB 0.608 33.093 32.500 -0.025 0.000 1.025 291 K HN 0.440 nan 8.250 nan 0.000 0.463 292 I N 6.453 127.025 120.570 0.003 0.000 2.537 292 I HA 0.218 4.389 4.170 0.001 0.000 0.276 292 I C -2.178 174.006 176.117 0.112 0.000 1.063 292 I CA -2.181 59.144 61.300 0.041 0.000 1.144 292 I CB 1.382 39.395 38.000 0.021 0.000 1.252 292 I HN 0.363 nan 8.210 nan 0.000 0.480 293 P HA 0.234 nan 4.420 nan 0.000 0.275 293 P C -1.351 176.017 177.300 0.114 0.000 1.228 293 P CA 0.094 63.217 63.100 0.037 0.000 0.786 293 P CB 0.473 32.154 31.700 -0.032 0.000 0.927 294 Y N -1.463 118.820 120.300 -0.029 0.000 2.615 294 Y HA 0.720 5.271 4.550 0.001 0.000 0.341 294 Y C -0.868 175.000 175.900 -0.053 0.000 1.089 294 Y CA -1.480 56.597 58.100 -0.038 0.000 1.049 294 Y CB 1.769 40.208 38.460 -0.034 0.000 1.296 294 Y HN 0.241 nan 8.280 nan 0.000 0.470 295 K N 1.950 122.386 120.400 0.059 0.000 2.463 295 K HA 0.617 4.937 4.320 0.001 0.000 0.255 295 K C -1.825 174.772 176.600 -0.006 0.000 0.942 295 K CA -0.828 55.431 56.287 -0.046 0.000 0.814 295 K CB 2.022 34.472 32.500 -0.083 0.000 1.122 295 K HN 0.762 nan 8.250 nan 0.000 0.425 296 V N 5.556 125.476 119.914 0.010 0.000 2.479 296 V HA 0.079 4.199 4.120 0.001 0.000 0.281 296 V C 0.432 176.470 176.094 -0.094 0.000 1.031 296 V CA -0.160 62.135 62.300 -0.009 0.000 1.038 296 V CB 0.734 32.564 31.823 0.011 0.000 0.981 296 V HN 0.590 nan 8.190 nan 0.000 0.478 297 V N 3.284 123.091 119.914 -0.179 0.000 3.284 297 V HA 0.977 5.098 4.120 0.001 0.000 0.309 297 V C 0.342 176.383 176.094 -0.089 0.000 1.190 297 V CA -0.887 61.307 62.300 -0.177 0.000 1.038 297 V CB 1.506 33.123 31.823 -0.343 0.000 1.198 297 V HN 0.861 nan 8.190 nan 0.000 0.465 298 A N 0.178 122.987 122.820 -0.017 0.000 2.351 298 A HA 0.518 4.838 4.320 0.001 0.000 0.257 298 A C 0.535 178.204 177.584 0.142 0.000 1.087 298 A CA -0.532 51.526 52.037 0.035 0.000 0.798 298 A CB -0.012 19.009 19.000 0.034 0.000 1.033 298 A HN 0.829 nan 8.150 nan 0.000 0.488 299 R N 0.581 121.130 120.500 0.082 0.000 2.537 299 R HA 0.002 4.343 4.340 0.001 0.000 0.281 299 R C 0.228 176.633 176.300 0.177 0.000 0.988 299 R CA 0.412 56.587 56.100 0.124 0.000 1.077 299 R CB 0.201 30.475 30.300 -0.044 0.000 0.932 299 R HN 0.711 nan 8.270 nan 0.000 0.409 300 R N 2.411 123.037 120.500 0.209 0.000 2.491 300 R HA -0.024 4.316 4.340 0.001 0.000 0.283 300 R C -0.372 175.960 176.300 0.053 0.000 1.072 300 R CA -0.079 56.055 56.100 0.057 0.000 1.048 300 R CB 0.568 30.772 30.300 -0.159 0.000 0.983 300 R HN 0.526 nan 8.270 nan 0.000 0.450 301 E N 1.201 121.413 120.200 0.020 0.000 2.415 301 E HA 0.070 4.421 4.350 0.001 0.000 0.260 301 E C 0.997 177.602 176.600 0.008 0.000 1.016 301 E CA 1.087 57.499 56.400 0.020 0.000 0.924 301 E CB 0.587 30.292 29.700 0.008 0.000 0.961 301 E HN 0.862 nan 8.360 nan 0.000 0.459 302 G N 3.246 112.062 108.800 0.027 0.000 2.268 302 G HA2 -0.284 3.676 3.960 0.001 0.000 0.240 302 G HA3 -0.284 3.676 3.960 0.001 0.000 0.240 302 G C -0.029 174.880 174.900 0.015 0.000 1.010 302 G CA -0.069 45.040 45.100 0.015 0.000 0.618 302 G HN 0.585 nan 8.290 nan 0.000 0.516 303 D N 1.039 121.458 120.400 0.031 0.000 2.488 303 D HA 0.426 5.067 4.640 0.001 0.000 0.238 303 D C 1.055 177.356 176.300 0.002 0.000 1.138 303 D CA 0.807 54.813 54.000 0.010 0.000 0.873 303 D CB 1.453 42.287 40.800 0.058 0.000 1.183 303 D HN 0.975 nan 8.370 nan 0.000 0.458 304 V N 0.040 119.879 119.914 -0.126 0.000 2.834 304 V HA 0.678 4.799 4.120 0.001 0.000 0.313 304 V C 1.234 177.056 176.094 -0.453 0.000 1.060 304 V CA -0.393 61.806 62.300 -0.170 0.000 0.989 304 V CB 1.373 33.123 31.823 -0.121 0.000 1.041 304 V HN 0.530 nan 8.190 nan 0.000 0.459 305 A N 2.291 124.871 122.820 -0.400 0.000 1.865 305 A HA 0.456 4.777 4.320 0.001 0.000 0.217 305 A C 1.306 178.682 177.584 -0.346 0.000 1.191 305 A CA 1.801 53.517 52.037 -0.535 0.000 0.623 305 A CB -0.598 18.346 19.000 -0.093 0.000 0.826 305 A HN 2.071 nan 8.150 nan 0.000 0.444 306 A N -2.762 119.949 122.820 -0.183 0.000 2.486 306 A HA 0.551 4.872 4.320 0.001 0.000 0.300 306 A C -1.014 176.489 177.584 -0.135 0.000 1.048 306 A CA 0.065 52.048 52.037 -0.090 0.000 0.696 306 A CB 1.249 20.283 19.000 0.056 0.000 1.278 306 A HN 0.940 nan 8.150 nan 0.000 0.405 307 C N 2.872 122.085 119.300 -0.145 0.000 2.892 307 C HA 0.749 5.210 4.460 0.001 0.000 0.360 307 C C -1.666 173.099 174.990 -0.375 0.000 1.054 307 C CA -0.618 58.203 59.018 -0.329 0.000 1.326 307 C CB -0.759 26.720 27.740 -0.435 0.000 1.806 307 C HN 1.105 nan 8.230 nan 0.000 0.490 308 Y N 2.782 122.887 120.300 -0.325 0.000 2.597 308 Y HA 0.878 5.429 4.550 0.001 0.000 0.340 308 Y C -0.375 175.525 175.900 -0.001 0.000 1.097 308 Y CA -0.717 57.261 58.100 -0.204 0.000 1.037 308 Y CB 0.803 39.161 38.460 -0.170 0.000 1.305 308 Y HN 0.716 nan 8.280 nan 0.000 0.463 309 A N 1.931 124.924 122.820 0.288 0.000 2.294 309 A HA 0.518 4.839 4.320 0.001 0.000 0.330 309 A C -0.983 176.720 177.584 0.198 0.000 1.133 309 A CA -0.920 51.230 52.037 0.190 0.000 0.836 309 A CB 0.918 20.074 19.000 0.260 0.000 1.190 309 A HN 0.758 nan 8.150 nan 0.000 0.492 310 N N 1.349 120.118 118.700 0.114 0.000 2.437 310 N HA 0.384 5.124 4.740 0.001 0.000 0.259 310 N C -2.450 173.163 175.510 0.172 0.000 0.983 310 N CA -1.863 51.275 53.050 0.146 0.000 0.937 310 N CB 1.619 40.169 38.487 0.105 0.000 1.122 310 N HN 0.287 nan 8.380 nan 0.000 0.499 311 P HA 0.228 nan 4.420 nan 0.000 0.266 311 P C 0.495 177.941 177.300 0.243 0.000 1.561 311 P CA -0.110 63.148 63.100 0.262 0.000 1.089 311 P CB 0.488 32.411 31.700 0.372 0.000 1.534 312 S N 0.807 116.619 115.700 0.187 0.000 2.359 312 S HA -0.167 4.304 4.470 0.001 0.000 0.223 312 S C 1.731 176.431 174.600 0.167 0.000 1.039 312 S CA 1.256 59.549 58.200 0.156 0.000 1.042 312 S CB -1.028 62.246 63.200 0.123 0.000 0.915 312 S HN 0.159 nan 8.310 nan 0.000 0.439 313 L N 1.761 123.101 121.223 0.195 0.000 2.043 313 L HA -0.135 4.206 4.340 0.001 0.000 0.212 313 L C 2.332 179.341 176.870 0.231 0.000 1.075 313 L CA 1.995 56.978 54.840 0.238 0.000 0.752 313 L CB -0.889 41.347 42.059 0.294 0.000 0.891 313 L HN 0.282 nan 8.230 nan 0.000 0.432 314 A N -1.334 121.610 122.820 0.207 0.000 1.969 314 A HA -0.266 4.055 4.320 0.001 0.000 0.218 314 A C 2.295 179.928 177.584 0.081 0.000 1.169 314 A CA 1.643 53.671 52.037 -0.016 0.000 0.635 314 A CB -0.622 18.402 19.000 0.040 0.000 0.810 314 A HN 0.673 nan 8.150 nan 0.000 0.445 315 Q N -0.298 119.604 119.800 0.170 0.000 2.123 315 Q HA -0.204 4.137 4.340 0.001 0.000 0.199 315 Q C 2.007 178.053 176.000 0.077 0.000 0.966 315 Q CA 1.729 57.612 55.803 0.134 0.000 0.845 315 Q CB -0.160 28.644 28.738 0.111 0.000 0.907 315 Q HN 0.808 nan 8.270 nan 0.000 0.439 316 E N 0.013 120.262 120.200 0.081 0.000 2.046 316 E HA -0.193 4.158 4.350 0.001 0.000 0.190 316 E C 1.489 178.123 176.600 0.057 0.000 0.982 316 E CA 1.426 57.869 56.400 0.072 0.000 0.800 316 E CB 0.105 29.861 29.700 0.094 0.000 0.756 316 E HN 0.472 nan 8.360 nan 0.000 0.449 317 E N -0.140 120.086 120.200 0.043 0.000 2.276 317 E HA 0.032 4.383 4.350 0.001 0.000 0.193 317 E C 1.954 178.501 176.600 -0.088 0.000 0.983 317 E CA 0.317 56.729 56.400 0.021 0.000 0.861 317 E CB 0.371 30.173 29.700 0.171 0.000 0.817 317 E HN 0.333 nan 8.360 nan 0.000 0.485 318 L N -0.296 120.815 121.223 -0.187 0.000 2.616 318 L HA 0.269 4.610 4.340 0.001 0.000 0.229 318 L C 1.242 178.116 176.870 0.008 0.000 1.110 318 L CA 0.271 55.019 54.840 -0.154 0.000 0.884 318 L CB 0.354 42.245 42.059 -0.281 0.000 1.115 318 L HN 0.232 nan 8.230 nan 0.000 0.481 319 G N 0.275 109.097 108.800 0.037 0.000 2.168 319 G HA2 -0.321 3.640 3.960 0.001 0.000 0.257 319 G HA3 -0.321 3.640 3.960 0.001 0.000 0.257 319 G C -0.200 174.767 174.900 0.113 0.000 0.997 319 G CA 0.272 45.409 45.100 0.062 0.000 0.708 319 G HN 0.460 nan 8.290 nan 0.000 0.520 320 W N 1.377 122.640 121.300 -0.062 0.000 2.438 320 W HA 0.659 5.320 4.660 0.001 0.000 0.324 320 W C 0.546 177.056 176.519 -0.016 0.000 1.119 320 W CA 0.076 57.396 57.345 -0.041 0.000 1.221 320 W CB 1.508 30.930 29.460 -0.062 0.000 1.253 320 W HN 0.592 nan 8.180 nan 0.000 0.555 321 T N 2.438 116.424 114.554 -0.946 0.000 2.916 321 T HA 0.711 5.062 4.350 0.001 0.000 0.305 321 T C -0.822 172.940 174.700 -1.564 0.000 1.119 321 T CA -0.998 60.479 62.100 -1.039 0.000 1.008 321 T CB 1.314 69.907 68.868 -0.459 0.000 1.129 321 T HN 0.844 nan 8.240 nan 0.000 0.480 322 A N 1.273 123.402 122.820 -1.153 0.000 2.354 322 A HA 0.722 5.043 4.320 0.001 0.000 0.281 322 A C 1.351 178.740 177.584 -0.326 0.000 1.174 322 A CA -0.233 51.430 52.037 -0.623 0.000 0.828 322 A CB -0.134 18.778 19.000 -0.146 0.000 1.099 322 A HN 1.423 nan 8.150 nan 0.000 0.516 323 A N 3.240 125.904 122.820 -0.260 0.000 2.081 323 A HA 0.372 4.692 4.320 0.001 0.000 0.214 323 A C 0.664 178.186 177.584 -0.104 0.000 1.158 323 A CA 0.406 52.340 52.037 -0.172 0.000 0.724 323 A CB -0.126 18.773 19.000 -0.167 0.000 0.826 323 A HN 0.703 nan 8.150 nan 0.000 0.463 324 L N 0.200 121.374 121.223 -0.080 0.000 2.289 324 L HA 0.583 4.924 4.340 0.001 0.000 0.285 324 L C 0.820 177.725 176.870 0.059 0.000 1.049 324 L CA -0.629 54.190 54.840 -0.035 0.000 0.804 324 L CB 1.473 43.451 42.059 -0.135 0.000 1.195 324 L HN 0.246 nan 8.230 nan 0.000 0.428 325 G N 1.080 109.905 108.800 0.041 0.000 2.642 325 G HA2 0.347 4.307 3.960 0.001 0.000 0.291 325 G HA3 0.347 4.307 3.960 0.001 0.000 0.291 325 G C 0.499 175.370 174.900 -0.048 0.000 1.345 325 G CA -0.675 44.445 45.100 0.033 0.000 1.043 325 G HN 0.513 nan 8.290 nan 0.000 0.528 326 L N -0.281 120.804 121.223 -0.230 0.000 2.013 326 L HA -0.101 4.240 4.340 0.001 0.000 0.212 326 L C 2.207 178.953 176.870 -0.207 0.000 1.073 326 L CA 2.343 56.935 54.840 -0.414 0.000 0.753 326 L CB -0.543 41.116 42.059 -0.667 0.000 0.890 326 L HN 0.509 nan 8.230 nan 0.000 0.432 327 D N -0.817 119.504 120.400 -0.131 0.000 2.104 327 D HA -0.178 4.463 4.640 0.001 0.000 0.194 327 D C 2.289 178.575 176.300 -0.023 0.000 0.994 327 D CA 0.979 54.933 54.000 -0.076 0.000 0.830 327 D CB -0.152 40.616 40.800 -0.055 0.000 0.959 327 D HN 0.254 nan 8.370 nan 0.000 0.452 328 R N 0.211 120.719 120.500 0.015 0.000 2.081 328 R HA -0.011 4.330 4.340 0.001 0.000 0.235 328 R C 2.446 178.840 176.300 0.157 0.000 1.131 328 R CA 0.580 56.731 56.100 0.085 0.000 0.960 328 R CB -0.685 29.671 30.300 0.093 0.000 0.856 328 R HN 0.338 nan 8.270 nan 0.000 0.436 329 M N -0.461 119.216 119.600 0.128 0.000 2.073 329 M HA -0.260 4.221 4.480 0.001 0.000 0.258 329 M C 2.619 178.908 176.300 -0.018 0.000 1.070 329 M CA 1.762 57.065 55.300 0.006 0.000 1.103 329 M CB -0.534 32.026 32.600 -0.067 0.000 1.321 329 M HN 0.142 nan 8.290 nan 0.000 0.405 330 C N 0.421 119.704 119.300 -0.028 0.000 2.432 330 C HA -0.138 4.323 4.460 0.001 0.000 0.277 330 C C 2.489 177.534 174.990 0.090 0.000 1.249 330 C CA 1.032 60.048 59.018 -0.004 0.000 1.725 330 C CB -1.171 26.528 27.740 -0.068 0.000 2.028 330 C HN 0.561 nan 8.230 nan 0.000 0.477 331 E N 0.937 121.187 120.200 0.084 0.000 2.051 331 E HA -0.208 4.143 4.350 0.001 0.000 0.192 331 E C 1.619 178.338 176.600 0.199 0.000 0.991 331 E CA 1.405 57.894 56.400 0.147 0.000 0.799 331 E CB -0.295 29.468 29.700 0.104 0.000 0.748 331 E HN 0.622 nan 8.360 nan 0.000 0.449 332 D N 0.809 121.309 120.400 0.167 0.000 2.117 332 D HA -0.143 4.497 4.640 0.001 0.000 0.197 332 D C 2.022 178.433 176.300 0.184 0.000 0.987 332 D CA 0.609 54.719 54.000 0.184 0.000 0.829 332 D CB -0.267 40.689 40.800 0.261 0.000 0.961 332 D HN 0.058 nan 8.370 nan 0.000 0.460 333 L N 0.404 121.719 121.223 0.152 0.000 1.994 333 L HA -0.102 4.239 4.340 0.001 0.000 0.208 333 L C 2.181 179.193 176.870 0.236 0.000 1.071 333 L CA 1.640 56.590 54.840 0.182 0.000 0.745 333 L CB -0.716 41.414 42.059 0.119 0.000 0.892 333 L HN 0.229 nan 8.230 nan 0.000 0.431 334 W N 1.046 122.373 121.300 0.046 0.000 2.318 334 W HA -0.324 4.337 4.660 0.001 0.000 0.313 334 W C 2.676 179.210 176.519 0.026 0.000 1.221 334 W CA 2.221 59.576 57.345 0.017 0.000 1.266 334 W CB -0.228 29.231 29.460 -0.003 0.000 1.150 334 W HN 0.293 nan 8.180 nan 0.000 0.496 335 R N 0.454 120.995 120.500 0.068 0.000 2.083 335 R HA -0.261 4.080 4.340 0.001 0.000 0.237 335 R C 2.501 178.780 176.300 -0.035 0.000 1.137 335 R CA 2.337 58.423 56.100 -0.024 0.000 0.951 335 R CB -1.573 28.788 30.300 0.102 0.000 0.851 335 R HN 0.452 nan 8.270 nan 0.000 0.434 336 W N 1.435 122.668 121.300 -0.111 0.000 2.358 336 W HA -0.224 4.436 4.660 0.001 0.000 0.303 336 W C 1.455 177.835 176.519 -0.231 0.000 1.208 336 W CA 1.301 58.565 57.345 -0.135 0.000 1.274 336 W CB -0.229 29.186 29.460 -0.076 0.000 1.138 336 W HN 0.290 nan 8.180 nan 0.000 0.515 337 Q N 0.583 120.133 119.800 -0.417 0.000 2.046 337 Q HA -0.243 4.098 4.340 0.001 0.000 0.200 337 Q C 2.445 178.049 176.000 -0.661 0.000 0.975 337 Q CA 1.917 57.325 55.803 -0.658 0.000 0.836 337 Q CB -0.329 28.158 28.738 -0.419 0.000 0.896 337 Q HN 0.226 nan 8.270 nan 0.000 0.428 338 K N 0.447 120.426 120.400 -0.701 0.000 2.097 338 K HA -0.195 4.126 4.320 0.001 0.000 0.206 338 K C 1.972 178.310 176.600 -0.437 0.000 1.049 338 K CA 1.275 57.172 56.287 -0.649 0.000 0.933 338 K CB 0.105 32.130 32.500 -0.792 0.000 0.717 338 K HN 0.197 nan 8.250 nan 0.000 0.442 339 Q N -0.234 119.330 119.800 -0.394 0.000 2.172 339 Q HA -0.002 4.338 4.340 0.001 0.000 0.200 339 Q C -0.157 175.605 176.000 -0.397 0.000 0.964 339 Q CA 0.807 56.429 55.803 -0.300 0.000 0.855 339 Q CB 0.367 29.001 28.738 -0.173 0.000 0.918 339 Q HN 0.303 nan 8.270 nan 0.000 0.444 340 N N 0.036 118.353 118.700 -0.637 0.000 2.725 340 N HA 0.133 4.874 4.740 0.001 0.000 0.248 340 N C -2.456 172.565 175.510 -0.815 0.000 1.402 340 N CA -0.901 51.680 53.050 -0.782 0.000 0.766 340 N CB 1.587 39.326 38.487 -1.246 0.000 1.223 340 N HN -0.002 nan 8.380 nan 0.000 0.515 341 P HA -0.125 nan 4.420 nan 0.000 0.216 341 P C 1.018 178.075 177.300 -0.405 0.000 1.154 341 P CA 1.423 64.261 63.100 -0.436 0.000 0.865 341 P CB 0.363 31.880 31.700 -0.305 0.000 0.789 342 S N -1.550 113.920 115.700 -0.384 0.000 2.582 342 S HA 0.471 4.942 4.470 0.001 0.000 0.234 342 S C 0.938 175.329 174.600 -0.347 0.000 0.961 342 S CA 0.269 58.286 58.200 -0.304 0.000 0.953 342 S CB -0.675 62.390 63.200 -0.224 0.000 0.800 342 S HN 0.500 nan 8.310 nan 0.000 0.471 343 G N 1.476 109.945 108.800 -0.550 0.000 2.553 343 G HA2 -0.246 3.715 3.960 0.001 0.000 0.242 343 G HA3 -0.246 3.715 3.960 0.001 0.000 0.242 343 G C -0.385 174.178 174.900 -0.562 0.000 1.277 343 G CA -0.615 44.183 45.100 -0.504 0.000 0.910 343 G HN 0.347 nan 8.290 nan 0.000 0.576 344 F N 1.493 121.281 119.950 -0.270 0.000 2.506 344 F HA 0.493 5.021 4.527 0.001 0.000 0.351 344 F C 1.349 176.495 175.800 -1.091 0.000 1.136 344 F CA 1.192 58.855 58.000 -0.560 0.000 1.298 344 F CB 1.189 39.963 39.000 -0.377 0.000 1.145 344 F HN 1.018 nan 8.300 nan 0.000 0.593 345 G N 0.099 108.568 108.800 -0.552 0.000 2.715 345 G HA2 0.534 4.495 3.960 0.001 0.000 0.297 345 G HA3 0.534 4.495 3.960 0.001 0.000 0.297 345 G C -0.752 174.192 174.900 0.073 0.000 1.386 345 G CA -0.268 44.663 45.100 -0.281 0.000 1.157 345 G HN 0.895 nan 8.290 nan 0.000 0.585 346 T N 0.000 114.741 114.554 0.312 0.000 3.816 346 T HA 0.000 4.351 4.350 0.001 0.000 0.228 346 T CA 0.000 62.243 62.100 0.239 0.000 1.349 346 T CB 0.000 69.017 68.868 0.248 0.000 0.612 346 T HN 0.000 nan 8.240 nan 0.000 0.658