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 3h8a_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKIVKIIGRE IIDSRGNPTV EAEVHLEGGF VGMAAAPSGA STGSREALEL DATA SEQUENCE RDGDKSRFLG KGVTKAVAAV NGPIAQALIG KDAKDQAGID KIMIDLDGTE DATA SEQUENCE NKSKFGANAI LAVSLANAKA AAAAKGMPLY EHIAELNGTP GKYSMPVPMM DATA SEQUENCE NIINGGEHAD NNVDIQEFMI QPVGAKTVKE AIRMGSEVFH HLAKVLKAKG DATA SEQUENCE MNTAVGDEGG YAPNLGSNAE ALAVIAEAVK AAGYELGKDI TLAMDCAASE DATA SEQUENCE FYKDGKYVLA GEGNKAFTSE EFTHFLEELT KQYPIVSIED GLDESDWDGF DATA SEQUENCE AYQTKVLGDK IQLVGDDLFV TNTKILKEGI EKGIANSILI KFNQIGSLTE DATA SEQUENCE TLAAIKMAKD AGYTAVISHR SGETEDATIA DLAVGTAAGQ IKTGSMSRSD DATA SEQUENCE RVAKYNQLIR IEEALGEKAP YNGRKEIKGQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.614 174.600 0.023 0.000 1.055 1 S CA 0.000 58.201 58.200 0.001 0.000 1.107 1 S CB 0.000 63.155 63.200 -0.075 0.000 0.593 2 K N 2.080 122.505 120.400 0.042 0.000 2.368 2 K HA 0.356 4.675 4.320 -0.000 0.000 0.282 2 K C 0.012 176.641 176.600 0.048 0.000 1.035 2 K CA -0.204 56.105 56.287 0.036 0.000 0.973 2 K CB 0.864 33.383 32.500 0.032 0.000 0.957 2 K HN 0.519 nan 8.250 nan 0.000 0.474 3 I N 3.175 123.767 120.570 0.037 0.000 2.598 3 I HA -0.130 4.040 4.170 -0.000 0.000 0.284 3 I C 1.506 177.648 176.117 0.041 0.000 1.140 3 I CA 0.011 61.336 61.300 0.042 0.000 1.420 3 I CB 0.635 38.652 38.000 0.028 0.000 1.387 3 I HN 0.517 nan 8.210 nan 0.000 0.553 4 V N 2.359 122.307 119.914 0.056 0.000 3.570 4 V HA 0.334 4.454 4.120 -0.000 0.000 0.257 4 V C 0.400 176.508 176.094 0.024 0.000 1.272 4 V CA 0.297 62.619 62.300 0.035 0.000 1.079 4 V CB -0.079 31.762 31.823 0.031 0.000 0.829 4 V HN 0.805 nan 8.190 nan 0.000 0.454 5 K N 0.019 120.449 120.400 0.051 0.000 2.572 5 K HA 0.662 4.982 4.320 -0.000 0.000 0.263 5 K C -2.249 174.403 176.600 0.085 0.000 0.932 5 K CA -0.693 55.608 56.287 0.024 0.000 0.838 5 K CB 2.661 35.125 32.500 -0.060 0.000 1.366 5 K HN 0.250 nan 8.250 nan 0.000 0.425 6 I N 4.969 125.568 120.570 0.048 0.000 2.512 6 I HA 0.378 4.548 4.170 -0.000 0.000 0.287 6 I C -0.858 175.279 176.117 0.033 0.000 1.069 6 I CA -0.701 60.636 61.300 0.063 0.000 1.056 6 I CB 1.945 39.956 38.000 0.018 0.000 1.229 6 I HN 0.476 nan 8.210 nan 0.000 0.429 7 I N 5.362 125.968 120.570 0.060 0.000 2.382 7 I HA 0.415 4.585 4.170 -0.000 0.000 0.285 7 I C 0.555 176.680 176.117 0.015 0.000 1.007 7 I CA -0.340 60.977 61.300 0.029 0.000 1.142 7 I CB 1.688 39.714 38.000 0.043 0.000 1.289 7 I HN 0.622 nan 8.210 nan 0.000 0.453 8 G N 6.145 114.940 108.800 -0.009 0.000 2.377 8 G HA2 0.732 4.692 3.960 -0.000 0.000 0.299 8 G HA3 0.732 4.692 3.960 -0.000 0.000 0.299 8 G C -0.636 174.257 174.900 -0.012 0.000 1.150 8 G CA -0.496 44.594 45.100 -0.018 0.000 0.847 8 G HN 0.745 nan 8.290 nan 0.000 0.501 9 R N 0.579 121.072 120.500 -0.011 0.000 2.739 9 R HA 0.533 4.873 4.340 -0.000 0.000 0.271 9 R C -1.221 175.070 176.300 -0.016 0.000 1.010 9 R CA -0.943 55.153 56.100 -0.007 0.000 0.897 9 R CB 1.847 32.149 30.300 0.003 0.000 1.236 9 R HN 0.451 nan 8.270 nan 0.000 0.466 10 E N 3.455 123.648 120.200 -0.011 0.000 2.130 10 E HA 0.298 4.648 4.350 -0.000 0.000 0.284 10 E C -0.295 176.286 176.600 -0.031 0.000 1.018 10 E CA -0.676 55.704 56.400 -0.034 0.000 0.817 10 E CB 0.702 30.392 29.700 -0.017 0.000 1.078 10 E HN 0.508 nan 8.360 nan 0.000 0.396 11 I N 0.797 121.334 120.570 -0.056 0.000 3.540 11 I HA 0.548 4.718 4.170 -0.000 0.000 0.288 11 I C -0.642 175.423 176.117 -0.088 0.000 1.169 11 I CA -1.263 60.012 61.300 -0.042 0.000 1.038 11 I CB 1.333 39.318 38.000 -0.025 0.000 1.338 11 I HN 0.253 nan 8.210 nan 0.000 0.507 12 I N 2.196 122.732 120.570 -0.057 0.000 2.441 12 I HA 0.336 4.506 4.170 -0.000 0.000 0.295 12 I C -0.616 175.469 176.117 -0.054 0.000 0.994 12 I CA -0.260 60.995 61.300 -0.076 0.000 1.144 12 I CB 1.167 39.157 38.000 -0.017 0.000 1.314 12 I HN 0.724 nan 8.210 nan 0.000 0.445 13 D N 3.106 123.465 120.400 -0.068 0.000 2.451 13 D HA 0.099 4.739 4.640 -0.000 0.000 0.259 13 D C 1.016 177.297 176.300 -0.031 0.000 1.201 13 D CA -0.364 53.608 54.000 -0.047 0.000 1.028 13 D CB 0.654 41.421 40.800 -0.055 0.000 1.095 13 D HN 0.463 nan 8.370 nan 0.000 0.539 14 S N -0.689 114.994 115.700 -0.029 0.000 2.474 14 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 14 S C 1.361 175.947 174.600 -0.023 0.000 0.997 14 S CA 0.343 58.529 58.200 -0.023 0.000 0.949 14 S CB -0.378 62.804 63.200 -0.029 0.000 0.766 14 S HN 0.530 nan 8.310 nan 0.000 0.517 15 R N 0.503 120.985 120.500 -0.029 0.000 2.362 15 R HA 0.309 4.649 4.340 -0.000 0.000 0.227 15 R C 1.367 177.663 176.300 -0.006 0.000 0.905 15 R CA 0.403 56.489 56.100 -0.024 0.000 1.067 15 R CB 0.118 30.395 30.300 -0.038 0.000 1.078 15 R HN 0.554 nan 8.270 nan 0.000 0.516 16 G N 1.455 110.253 108.800 -0.004 0.000 2.141 16 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.231 16 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.231 16 G C -0.362 174.544 174.900 0.009 0.000 0.984 16 G CA -0.198 44.916 45.100 0.023 0.000 0.660 16 G HN 0.394 nan 8.290 nan 0.000 0.525 17 N N 1.389 120.058 118.700 -0.052 0.000 2.473 17 N HA 0.559 5.299 4.740 -0.000 0.000 0.291 17 N C -2.725 172.632 175.510 -0.255 0.000 1.083 17 N CA -1.740 51.233 53.050 -0.129 0.000 0.951 17 N CB 1.601 40.039 38.487 -0.082 0.000 1.164 17 N HN 0.007 nan 8.380 nan 0.000 0.480 18 P HA 0.030 nan 4.420 nan 0.000 0.267 18 P C -0.509 176.647 177.300 -0.240 0.000 1.200 18 P CA 0.161 62.967 63.100 -0.490 0.000 0.772 18 P CB 0.917 32.196 31.700 -0.701 0.000 0.855 19 T N 0.930 115.380 114.554 -0.174 0.000 2.754 19 T HA 0.460 4.810 4.350 -0.000 0.000 0.296 19 T C -1.335 173.315 174.700 -0.083 0.000 1.205 19 T CA -0.607 61.430 62.100 -0.106 0.000 1.009 19 T CB 0.799 69.623 68.868 -0.073 0.000 1.368 19 T HN -0.044 nan 8.240 nan 0.000 0.509 20 V N 2.426 122.305 119.914 -0.059 0.000 2.427 20 V HA 0.562 4.682 4.120 -0.000 0.000 0.286 20 V C 0.074 176.143 176.094 -0.042 0.000 1.034 20 V CA -0.545 61.726 62.300 -0.047 0.000 0.893 20 V CB 1.239 33.038 31.823 -0.041 0.000 0.982 20 V HN 0.857 nan 8.190 nan 0.000 0.452 21 E N 3.417 123.596 120.200 -0.034 0.000 2.195 21 E HA 0.778 5.128 4.350 -0.000 0.000 0.271 21 E C -0.794 175.792 176.600 -0.023 0.000 0.923 21 E CA -0.661 55.723 56.400 -0.027 0.000 0.790 21 E CB 1.923 31.613 29.700 -0.017 0.000 1.155 21 E HN 0.843 nan 8.360 nan 0.000 0.402 22 A N 3.882 126.687 122.820 -0.025 0.000 2.435 22 A HA 0.506 4.825 4.320 -0.000 0.000 0.304 22 A C -1.121 176.455 177.584 -0.013 0.000 1.064 22 A CA -0.722 51.304 52.037 -0.018 0.000 0.727 22 A CB 1.466 20.448 19.000 -0.031 0.000 1.284 22 A HN 0.723 nan 8.150 nan 0.000 0.415 23 E N 0.633 120.841 120.200 0.012 0.000 2.187 23 E HA 0.534 4.884 4.350 -0.000 0.000 0.268 23 E C -1.373 175.236 176.600 0.015 0.000 0.896 23 E CA -0.739 55.659 56.400 -0.003 0.000 0.766 23 E CB 2.405 32.165 29.700 0.101 0.000 1.142 23 E HN 0.331 nan 8.360 nan 0.000 0.408 24 V N 4.131 123.996 119.914 -0.082 0.000 2.409 24 V HA 0.230 4.350 4.120 -0.000 0.000 0.291 24 V C -0.477 175.543 176.094 -0.123 0.000 1.020 24 V CA -0.705 61.578 62.300 -0.029 0.000 0.848 24 V CB 1.106 32.913 31.823 -0.026 0.000 0.990 24 V HN 0.661 nan 8.190 nan 0.000 0.430 25 H N 4.974 124.050 119.070 0.010 0.000 2.469 25 H HA 0.573 5.129 4.556 -0.000 0.000 0.342 25 H C -1.124 174.223 175.328 0.033 0.000 1.115 25 H CA -0.710 55.349 56.048 0.019 0.000 1.204 25 H CB 2.516 32.278 29.762 -0.000 0.000 1.492 25 H HN 0.291 nan 8.280 nan 0.000 0.499 26 L N 1.659 122.978 121.223 0.159 0.000 2.322 26 L HA 0.193 4.533 4.340 -0.000 0.000 0.269 26 L C 0.682 177.631 176.870 0.133 0.000 1.012 26 L CA -0.663 54.269 54.840 0.154 0.000 0.815 26 L CB 1.226 43.418 42.059 0.222 0.000 1.295 26 L HN 0.590 nan 8.230 nan 0.000 0.438 27 E N 0.783 121.051 120.200 0.114 0.000 2.481 27 E HA 0.259 4.609 4.350 -0.000 0.000 0.263 27 E C 0.732 177.387 176.600 0.091 0.000 0.992 27 E CA 1.094 57.541 56.400 0.079 0.000 0.938 27 E CB 0.213 29.958 29.700 0.076 0.000 0.933 27 E HN 0.828 nan 8.360 nan 0.000 0.453 28 G N 2.027 110.801 108.800 -0.043 0.000 2.217 28 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.246 28 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.246 28 G C 0.920 175.489 174.900 -0.552 0.000 0.990 28 G CA 0.130 45.075 45.100 -0.259 0.000 0.627 28 G HN 1.309 nan 8.290 nan 0.000 0.522 29 G N -1.134 107.461 108.800 -0.342 0.000 2.175 29 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.244 29 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.244 29 G C 0.422 175.165 174.900 -0.262 0.000 0.982 29 G CA 0.347 45.293 45.100 -0.257 0.000 0.641 29 G HN 1.378 nan 8.290 nan 0.000 0.527 30 F N 0.117 120.061 119.950 -0.011 0.000 2.607 30 F HA 0.475 5.002 4.527 -0.000 0.000 0.374 30 F C 0.875 176.618 175.800 -0.094 0.000 1.104 30 F CA 0.361 58.331 58.000 -0.050 0.000 1.296 30 F CB 1.001 39.963 39.000 -0.062 0.000 1.085 30 F HN 0.161 nan 8.300 nan 0.000 0.584 31 V N 2.142 122.068 119.914 0.020 0.000 2.925 31 V HA 0.935 5.055 4.120 -0.000 0.000 0.311 31 V C -0.477 175.537 176.094 -0.134 0.000 1.104 31 V CA -0.324 61.856 62.300 -0.200 0.000 0.954 31 V CB 2.000 33.581 31.823 -0.403 0.000 1.022 31 V HN 0.939 nan 8.190 nan 0.000 0.427 32 G N 4.832 113.532 108.800 -0.166 0.000 2.571 32 G HA2 0.731 4.691 3.960 -0.000 0.000 0.304 32 G HA3 0.731 4.691 3.960 -0.000 0.000 0.304 32 G C -1.423 173.413 174.900 -0.107 0.000 1.314 32 G CA -0.697 44.341 45.100 -0.102 0.000 0.975 32 G HN 0.986 nan 8.290 nan 0.000 0.485 33 M N 1.450 121.011 119.600 -0.066 0.000 2.324 33 M HA 0.701 5.181 4.480 -0.000 0.000 0.288 33 M C -1.131 175.152 176.300 -0.028 0.000 1.097 33 M CA -0.530 54.742 55.300 -0.047 0.000 0.928 33 M CB 2.087 34.664 32.600 -0.038 0.000 1.648 33 M HN 0.923 nan 8.290 nan 0.000 0.460 34 A N 2.959 125.762 122.820 -0.029 0.000 2.594 34 A HA 1.023 5.343 4.320 -0.000 0.000 0.291 34 A C -1.908 175.657 177.584 -0.032 0.000 1.105 34 A CA -0.431 51.591 52.037 -0.026 0.000 0.694 34 A CB 1.725 20.701 19.000 -0.041 0.000 1.291 34 A HN 1.093 nan 8.150 nan 0.000 0.410 35 A N -0.142 122.663 122.820 -0.026 0.000 2.435 35 A HA 0.862 5.182 4.320 -0.000 0.000 0.304 35 A C -0.007 177.556 177.584 -0.036 0.000 1.064 35 A CA -0.011 52.008 52.037 -0.029 0.000 0.727 35 A CB 1.260 20.252 19.000 -0.015 0.000 1.284 35 A HN 2.442 nan 8.150 nan 0.000 0.415 36 A N 3.128 125.920 122.820 -0.046 0.000 2.366 36 A HA 0.691 5.011 4.320 -0.000 0.000 0.272 36 A C -2.234 175.353 177.584 0.005 0.000 1.135 36 A CA -1.298 50.715 52.037 -0.039 0.000 0.804 36 A CB -0.318 18.652 19.000 -0.049 0.000 1.064 36 A HN 0.590 nan 8.150 nan 0.000 0.499 37 P HA 0.189 nan 4.420 nan 0.000 0.277 37 P C -0.032 177.283 177.300 0.024 0.000 1.271 37 P CA -0.437 62.693 63.100 0.049 0.000 0.795 37 P CB 0.589 32.350 31.700 0.102 0.000 1.101 38 S N -0.780 114.920 115.700 0.000 0.000 2.549 38 S HA 0.447 4.917 4.470 -0.000 0.000 0.286 38 S C 0.765 175.369 174.600 0.007 0.000 1.314 38 S CA 0.374 58.568 58.200 -0.011 0.000 1.062 38 S CB -0.249 62.933 63.200 -0.029 0.000 0.865 38 S HN 0.707 nan 8.310 nan 0.000 0.498 39 G N 0.923 109.729 108.800 0.009 0.000 3.257 39 G HA2 0.730 4.690 3.960 -0.000 0.000 0.205 39 G HA3 0.730 4.690 3.960 -0.000 0.000 0.205 39 G C -1.193 173.715 174.900 0.015 0.000 1.234 39 G CA -0.346 44.766 45.100 0.021 0.000 0.918 39 G HN 0.902 nan 8.290 nan 0.000 0.602 40 A N -0.443 122.389 122.820 0.020 0.000 2.305 40 A HA 0.585 4.904 4.320 -0.000 0.000 0.322 40 A C 0.984 178.576 177.584 0.014 0.000 1.187 40 A CA 0.393 52.440 52.037 0.017 0.000 0.825 40 A CB 1.398 20.411 19.000 0.022 0.000 1.164 40 A HN 1.360 nan 8.150 nan 0.000 0.498 41 S N 0.706 116.413 115.700 0.011 0.000 2.524 41 S HA 0.162 4.632 4.470 -0.000 0.000 0.216 41 S C 0.752 175.358 174.600 0.011 0.000 0.987 41 S CA 0.735 58.941 58.200 0.011 0.000 0.909 41 S CB -0.427 62.779 63.200 0.010 0.000 0.781 41 S HN 1.331 nan 8.310 nan 0.000 0.521 42 T N -2.212 112.348 114.554 0.011 0.000 2.906 42 T HA 0.764 5.114 4.350 -0.000 0.000 0.295 42 T C -0.152 174.555 174.700 0.012 0.000 1.075 42 T CA -0.308 61.798 62.100 0.010 0.000 1.005 42 T CB 1.553 70.426 68.868 0.009 0.000 1.136 42 T HN 1.233 nan 8.240 nan 0.000 0.498 43 G N 0.089 108.895 108.800 0.010 0.000 2.326 43 G HA2 0.345 4.305 3.960 -0.000 0.000 0.478 43 G HA3 0.345 4.305 3.960 -0.000 0.000 0.478 43 G C 0.139 175.045 174.900 0.010 0.000 1.551 43 G CA 0.117 45.225 45.100 0.012 0.000 0.946 43 G HN 1.497 nan 8.290 nan 0.000 0.671 44 S N -0.085 115.620 115.700 0.009 0.000 2.492 44 S HA 0.123 4.593 4.470 -0.000 0.000 0.218 44 S C 1.705 176.310 174.600 0.008 0.000 1.016 44 S CA 0.604 58.807 58.200 0.005 0.000 0.916 44 S CB 0.350 63.550 63.200 -0.000 0.000 0.791 44 S HN 0.580 nan 8.310 nan 0.000 0.513 45 R N 1.588 122.098 120.500 0.017 0.000 2.334 45 R HA 0.307 4.647 4.340 -0.000 0.000 0.212 45 R C 0.356 176.677 176.300 0.035 0.000 0.897 45 R CA 0.256 56.371 56.100 0.025 0.000 1.056 45 R CB 0.362 30.683 30.300 0.034 0.000 1.046 45 R HN 0.729 nan 8.270 nan 0.000 0.513 46 E N -0.206 120.013 120.200 0.031 0.000 2.359 46 E HA 0.600 4.950 4.350 -0.000 0.000 0.266 46 E C -1.151 175.466 176.600 0.028 0.000 0.920 46 E CA -1.174 55.248 56.400 0.037 0.000 0.788 46 E CB 1.373 31.099 29.700 0.044 0.000 1.279 46 E HN -0.068 nan 8.360 nan 0.000 0.438 47 A N 1.611 124.449 122.820 0.030 0.000 2.511 47 A HA 0.286 4.606 4.320 -0.000 0.000 0.242 47 A C -0.560 177.038 177.584 0.023 0.000 1.069 47 A CA -0.271 51.780 52.037 0.024 0.000 0.763 47 A CB -0.021 18.995 19.000 0.027 0.000 1.001 47 A HN 0.370 nan 8.150 nan 0.000 0.498 48 L N 2.211 123.444 121.223 0.016 0.000 2.295 48 L HA 0.331 4.670 4.340 -0.000 0.000 0.285 48 L C 0.746 177.627 176.870 0.018 0.000 1.035 48 L CA -0.190 54.659 54.840 0.016 0.000 0.806 48 L CB 1.413 43.477 42.059 0.010 0.000 1.214 48 L HN 0.899 nan 8.230 nan 0.000 0.426 49 E N 2.650 122.860 120.200 0.017 0.000 2.366 49 E HA 0.339 4.689 4.350 -0.000 0.000 0.266 49 E C -0.811 175.799 176.600 0.016 0.000 1.051 49 E CA -0.753 55.656 56.400 0.015 0.000 0.884 49 E CB 1.213 30.918 29.700 0.008 0.000 1.006 49 E HN 0.318 nan 8.360 nan 0.000 0.417 50 L N 3.089 124.325 121.223 0.021 0.000 2.257 50 L HA 0.321 4.661 4.340 -0.000 0.000 0.290 50 L C -0.665 176.215 176.870 0.016 0.000 1.044 50 L CA -0.228 54.627 54.840 0.026 0.000 0.810 50 L CB 0.560 42.647 42.059 0.046 0.000 1.193 50 L HN 0.514 nan 8.230 nan 0.000 0.425 51 R N 3.187 123.696 120.500 0.015 0.000 2.732 51 R HA 0.319 4.659 4.340 -0.000 0.000 0.278 51 R C -0.060 176.254 176.300 0.024 0.000 0.976 51 R CA -0.747 55.361 56.100 0.013 0.000 0.963 51 R CB 1.407 31.712 30.300 0.010 0.000 1.150 51 R HN 0.570 nan 8.270 nan 0.000 0.478 52 D N 0.492 120.911 120.400 0.031 0.000 2.194 52 D HA 0.019 4.658 4.640 -0.000 0.000 0.204 52 D C 1.086 177.408 176.300 0.038 0.000 0.964 52 D CA 1.242 55.266 54.000 0.039 0.000 0.846 52 D CB 0.076 40.908 40.800 0.053 0.000 0.962 52 D HN 0.917 nan 8.370 nan 0.000 0.490 53 G N 1.618 110.442 108.800 0.040 0.000 2.203 53 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.263 53 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.263 53 G C -0.053 174.870 174.900 0.038 0.000 1.012 53 G CA 0.441 45.563 45.100 0.036 0.000 0.749 53 G HN 0.337 nan 8.290 nan 0.000 0.512 54 D N 0.303 120.732 120.400 0.048 0.000 2.365 54 D HA 0.293 4.933 4.640 -0.000 0.000 0.237 54 D C 1.618 177.945 176.300 0.044 0.000 1.190 54 D CA -0.457 53.568 54.000 0.042 0.000 0.867 54 D CB 0.380 41.208 40.800 0.046 0.000 1.050 54 D HN 0.292 nan 8.370 nan 0.000 0.491 55 K N 1.482 121.900 120.400 0.031 0.000 2.360 55 K HA -0.096 4.224 4.320 -0.000 0.000 0.201 55 K C 1.580 178.188 176.600 0.014 0.000 1.046 55 K CA 0.731 57.033 56.287 0.026 0.000 0.945 55 K CB 0.026 32.537 32.500 0.019 0.000 0.750 55 K HN 0.398 nan 8.250 nan 0.000 0.464 56 S N 0.626 116.329 115.700 0.006 0.000 2.607 56 S HA 0.019 4.489 4.470 -0.000 0.000 0.224 56 S C 0.526 175.102 174.600 -0.039 0.000 0.969 56 S CA -0.228 57.962 58.200 -0.016 0.000 0.927 56 S CB 0.072 63.264 63.200 -0.015 0.000 0.772 56 S HN 0.136 nan 8.310 nan 0.000 0.533 57 R N -0.136 120.358 120.500 -0.010 0.000 2.502 57 R HA 0.445 4.785 4.340 -0.000 0.000 0.300 57 R C -1.058 175.292 176.300 0.084 0.000 0.984 57 R CA -0.839 55.233 56.100 -0.046 0.000 0.882 57 R CB 0.596 30.923 30.300 0.045 0.000 1.180 57 R HN 0.201 nan 8.270 nan 0.000 0.444 58 F N 2.862 122.814 119.950 0.004 0.000 3.097 58 F HA -0.260 4.267 4.527 -0.001 0.000 0.278 58 F C 0.211 176.013 175.800 0.003 0.000 0.917 58 F CA 0.483 58.484 58.000 0.003 0.000 0.962 58 F CB -1.343 37.659 39.000 0.003 0.000 0.964 58 F HN 0.653 nan 8.300 nan 0.000 0.668 59 L N -0.846 120.450 121.223 0.122 0.000 3.717 59 L HA -0.177 4.162 4.340 -0.000 0.000 0.414 59 L C 1.401 178.322 176.870 0.085 0.000 1.228 59 L CA 1.441 56.331 54.840 0.082 0.000 0.918 59 L CB -1.719 40.385 42.059 0.074 0.000 1.865 59 L HN 1.045 nan 8.230 nan 0.000 0.922 60 G N -1.796 107.062 108.800 0.098 0.000 2.176 60 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.253 60 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.253 60 G C 0.838 175.787 174.900 0.081 0.000 0.979 60 G CA 0.420 45.567 45.100 0.078 0.000 0.641 60 G HN 0.471 nan 8.290 nan 0.000 0.530 61 K N 0.840 121.305 120.400 0.109 0.000 2.397 61 K HA 0.402 4.721 4.320 -0.000 0.000 0.202 61 K C 1.538 178.135 176.600 -0.005 0.000 1.022 61 K CA 0.106 56.420 56.287 0.045 0.000 1.141 61 K CB 0.633 33.143 32.500 0.018 0.000 0.857 61 K HN 0.446 nan 8.250 nan 0.000 0.514 62 G N 1.039 109.894 108.800 0.092 0.000 2.464 62 G HA2 0.031 3.991 3.960 -0.000 0.000 0.231 62 G HA3 0.031 3.991 3.960 -0.000 0.000 0.231 62 G C 0.594 175.491 174.900 -0.004 0.000 1.267 62 G CA -0.134 45.011 45.100 0.075 0.000 0.863 62 G HN 0.183 nan 8.290 nan 0.000 0.559 63 V N 0.002 119.893 119.914 -0.038 0.000 2.915 63 V HA 0.236 4.356 4.120 -0.000 0.000 0.364 63 V C 1.683 177.776 176.094 -0.002 0.000 1.354 63 V CA 0.540 62.824 62.300 -0.027 0.000 1.213 63 V CB -0.454 31.335 31.823 -0.057 0.000 1.268 63 V HN 0.888 nan 8.190 nan 0.000 0.557 64 T N -1.597 112.971 114.554 0.024 0.000 2.788 64 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 64 T C 1.667 176.380 174.700 0.021 0.000 1.044 64 T CA 1.783 63.899 62.100 0.028 0.000 1.139 64 T CB -0.386 68.509 68.868 0.045 0.000 0.867 64 T HN 0.551 nan 8.240 nan 0.000 0.454 65 K N 1.392 121.808 120.400 0.028 0.000 2.057 65 K HA 0.144 4.464 4.320 -0.000 0.000 0.207 65 K C 2.833 179.452 176.600 0.033 0.000 1.049 65 K CA 1.251 57.559 56.287 0.035 0.000 0.931 65 K CB -0.490 32.038 32.500 0.046 0.000 0.714 65 K HN 0.459 nan 8.250 nan 0.000 0.440 66 A N 0.954 123.791 122.820 0.027 0.000 1.930 66 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 66 A C 2.362 179.937 177.584 -0.015 0.000 1.175 66 A CA 1.282 53.331 52.037 0.022 0.000 0.627 66 A CB -0.609 18.401 19.000 0.016 0.000 0.815 66 A HN 0.068 nan 8.150 nan 0.000 0.443 67 V N -0.097 119.807 119.914 -0.017 0.000 2.343 67 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 67 V C 3.060 179.130 176.094 -0.040 0.000 1.051 67 V CA 1.966 64.249 62.300 -0.028 0.000 1.036 67 V CB -1.198 30.615 31.823 -0.016 0.000 0.654 67 V HN 0.613 nan 8.190 nan 0.000 0.451 68 A N -0.074 122.729 122.820 -0.028 0.000 1.933 68 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 68 A C 2.441 179.973 177.584 -0.086 0.000 1.175 68 A CA 2.053 54.068 52.037 -0.038 0.000 0.628 68 A CB -0.780 18.214 19.000 -0.011 0.000 0.814 68 A HN 0.580 nan 8.150 nan 0.000 0.444 69 A N -0.463 122.292 122.820 -0.108 0.000 1.883 69 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 69 A C 2.247 179.622 177.584 -0.348 0.000 1.186 69 A CA 1.979 53.842 52.037 -0.291 0.000 0.624 69 A CB -1.016 17.831 19.000 -0.255 0.000 0.822 69 A HN 0.420 nan 8.150 nan 0.000 0.444 70 V N 0.894 120.685 119.914 -0.205 0.000 2.295 70 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 70 V C 2.254 178.269 176.094 -0.131 0.000 1.049 70 V CA 2.152 64.356 62.300 -0.160 0.000 1.024 70 V CB -0.886 30.882 31.823 -0.091 0.000 0.648 70 V HN 0.567 nan 8.190 nan 0.000 0.447 71 N N 0.151 118.790 118.700 -0.100 0.000 2.331 71 N HA -0.048 4.692 4.740 -0.000 0.000 0.180 71 N C 1.440 176.903 175.510 -0.079 0.000 1.019 71 N CA 1.449 54.456 53.050 -0.071 0.000 0.881 71 N CB -0.019 38.438 38.487 -0.049 0.000 0.972 71 N HN 0.558 nan 8.380 nan 0.000 0.435 72 G N 1.540 110.276 108.800 -0.107 0.000 2.543 72 G HA2 0.051 4.011 3.960 -0.000 0.000 0.221 72 G HA3 0.051 4.011 3.960 -0.000 0.000 0.221 72 G C -1.284 173.542 174.900 -0.123 0.000 1.902 72 G CA 0.085 45.130 45.100 -0.093 0.000 0.838 72 G HN 0.126 nan 8.290 nan 0.000 0.650 73 P HA -0.017 nan 4.420 nan 0.000 0.216 73 P C 1.942 179.111 177.300 -0.218 0.000 1.153 73 P CA 1.028 64.027 63.100 -0.168 0.000 0.848 73 P CB 0.069 31.675 31.700 -0.156 0.000 0.787 74 I N 0.286 120.625 120.570 -0.384 0.000 2.142 74 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 74 I C 2.701 178.742 176.117 -0.128 0.000 1.078 74 I CA 1.677 62.817 61.300 -0.265 0.000 1.343 74 I CB -1.001 36.815 38.000 -0.306 0.000 1.046 74 I HN -0.094 nan 8.210 nan 0.000 0.405 75 A N 0.104 122.854 122.820 -0.117 0.000 1.892 75 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 75 A C 2.255 179.813 177.584 -0.044 0.000 1.188 75 A CA 1.844 53.843 52.037 -0.064 0.000 0.631 75 A CB -0.774 18.193 19.000 -0.055 0.000 0.822 75 A HN 0.513 nan 8.150 nan 0.000 0.447 76 Q N -0.970 118.801 119.800 -0.049 0.000 2.170 76 Q HA -0.092 4.247 4.340 -0.000 0.000 0.203 76 Q C 2.272 178.263 176.000 -0.015 0.000 0.976 76 Q CA 1.244 57.031 55.803 -0.028 0.000 0.858 76 Q CB -0.343 28.379 28.738 -0.026 0.000 0.907 76 Q HN 0.706 nan 8.270 nan 0.000 0.433 77 A N 0.159 122.969 122.820 -0.016 0.000 2.119 77 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 77 A C 1.735 179.321 177.584 0.002 0.000 1.153 77 A CA 0.753 52.792 52.037 0.002 0.000 0.692 77 A CB -0.038 18.970 19.000 0.014 0.000 0.799 77 A HN 0.268 nan 8.150 nan 0.000 0.458 78 L N -0.343 120.876 121.223 -0.006 0.000 2.609 78 L HA 0.218 4.558 4.340 -0.000 0.000 0.230 78 L C -0.149 176.722 176.870 0.003 0.000 1.087 78 L CA -0.491 54.349 54.840 -0.001 0.000 0.874 78 L CB 0.055 42.110 42.059 -0.006 0.000 1.114 78 L HN 0.135 nan 8.230 nan 0.000 0.488 79 I N 1.528 122.098 120.570 0.000 0.000 2.752 79 I HA 0.036 4.206 4.170 -0.000 0.000 0.289 79 I C 1.571 177.692 176.117 0.008 0.000 1.197 79 I CA 1.209 62.512 61.300 0.004 0.000 1.432 79 I CB -0.115 37.885 38.000 -0.000 0.000 1.359 79 I HN 0.410 nan 8.210 nan 0.000 0.571 80 G N 5.481 114.289 108.800 0.012 0.000 2.205 80 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.261 80 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.261 80 G C 0.502 175.409 174.900 0.013 0.000 0.980 80 G CA -0.135 44.972 45.100 0.012 0.000 0.632 80 G HN 0.497 nan 8.290 nan 0.000 0.533 81 K N 0.946 121.353 120.400 0.012 0.000 2.126 81 K HA 0.403 4.722 4.320 -0.000 0.000 0.257 81 K C -0.354 176.253 176.600 0.012 0.000 1.007 81 K CA -0.784 55.510 56.287 0.011 0.000 0.928 81 K CB 0.832 33.339 32.500 0.010 0.000 1.013 81 K HN 0.177 nan 8.250 nan 0.000 0.473 82 D N 1.152 121.558 120.400 0.009 0.000 2.344 82 D HA 0.142 4.782 4.640 -0.000 0.000 0.253 82 D C 0.785 177.088 176.300 0.004 0.000 1.255 82 D CA -0.062 53.941 54.000 0.005 0.000 0.894 82 D CB 0.855 41.657 40.800 0.004 0.000 1.067 82 D HN 0.485 nan 8.370 nan 0.000 0.492 83 A N 4.885 127.703 122.820 -0.002 0.000 2.024 83 A HA -0.199 4.120 4.320 -0.000 0.000 0.220 83 A C 1.960 179.545 177.584 0.001 0.000 1.164 83 A CA 1.236 53.269 52.037 -0.006 0.000 0.643 83 A CB -0.241 18.745 19.000 -0.024 0.000 0.806 83 A HN 0.632 nan 8.150 nan 0.000 0.451 84 K N -0.331 120.064 120.400 -0.010 0.000 2.209 84 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 84 K C 0.300 176.942 176.600 0.070 0.000 1.048 84 K CA 0.977 57.282 56.287 0.030 0.000 0.940 84 K CB -0.086 32.412 32.500 -0.002 0.000 0.729 84 K HN 0.369 nan 8.250 nan 0.000 0.451 85 D N 1.141 121.562 120.400 0.036 0.000 2.608 85 D HA -0.037 4.603 4.640 -0.000 0.000 0.224 85 D C 0.997 177.314 176.300 0.029 0.000 1.123 85 D CA 0.081 54.098 54.000 0.028 0.000 1.030 85 D CB 0.537 41.346 40.800 0.016 0.000 1.093 85 D HN -0.013 nan 8.370 nan 0.000 0.497 86 Q N 2.516 122.339 119.800 0.039 0.000 2.061 86 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 86 Q C 1.830 177.838 176.000 0.013 0.000 0.984 86 Q CA 2.239 58.062 55.803 0.032 0.000 0.846 86 Q CB -0.304 28.448 28.738 0.024 0.000 0.902 86 Q HN 0.439 nan 8.270 nan 0.000 0.421 87 A N -0.185 122.638 122.820 0.005 0.000 1.892 87 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 87 A C 2.320 179.908 177.584 0.006 0.000 1.188 87 A CA 1.961 53.999 52.037 0.002 0.000 0.631 87 A CB -1.579 17.419 19.000 -0.003 0.000 0.822 87 A HN 0.593 nan 8.150 nan 0.000 0.447 88 G N -0.169 108.637 108.800 0.009 0.000 2.418 88 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.217 88 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.217 88 G C 1.407 176.315 174.900 0.013 0.000 1.158 88 G CA 1.096 46.202 45.100 0.010 0.000 0.771 88 G HN 0.371 nan 8.290 nan 0.000 0.545 89 I N 1.709 122.287 120.570 0.014 0.000 2.142 89 I HA -0.101 4.068 4.170 -0.000 0.000 0.240 89 I C 2.305 178.432 176.117 0.016 0.000 1.078 89 I CA 1.211 62.519 61.300 0.014 0.000 1.343 89 I CB -1.044 36.964 38.000 0.013 0.000 1.046 89 I HN 0.094 nan 8.210 nan 0.000 0.405 90 D N 0.923 121.331 120.400 0.013 0.000 2.104 90 D HA -0.223 4.416 4.640 -0.000 0.000 0.194 90 D C 2.179 178.491 176.300 0.021 0.000 0.994 90 D CA 1.256 55.265 54.000 0.014 0.000 0.830 90 D CB -0.227 40.578 40.800 0.008 0.000 0.959 90 D HN 0.311 nan 8.370 nan 0.000 0.452 91 K N 0.511 120.921 120.400 0.017 0.000 2.032 91 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 91 K C 2.324 178.941 176.600 0.027 0.000 1.048 91 K CA 0.881 57.178 56.287 0.018 0.000 0.927 91 K CB -0.242 32.265 32.500 0.012 0.000 0.712 91 K HN 0.111 nan 8.250 nan 0.000 0.441 92 I N 0.943 121.530 120.570 0.029 0.000 2.118 92 I HA -0.369 3.801 4.170 -0.000 0.000 0.241 92 I C 2.582 178.739 176.117 0.067 0.000 1.070 92 I CA 1.607 62.931 61.300 0.040 0.000 1.327 92 I CB -0.244 37.776 38.000 0.032 0.000 1.034 92 I HN 0.287 nan 8.210 nan 0.000 0.405 93 M N -0.031 119.611 119.600 0.071 0.000 2.117 93 M HA -0.205 4.275 4.480 -0.000 0.000 0.262 93 M C 2.398 178.779 176.300 0.136 0.000 1.065 93 M CA 1.972 57.345 55.300 0.122 0.000 1.114 93 M CB -0.440 32.213 32.600 0.088 0.000 1.361 93 M HN 0.194 nan 8.290 nan 0.000 0.408 94 I N 0.266 120.879 120.570 0.071 0.000 2.179 94 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 94 I C 1.890 178.017 176.117 0.016 0.000 1.088 94 I CA 1.224 62.547 61.300 0.037 0.000 1.357 94 I CB -0.526 37.486 38.000 0.019 0.000 1.051 94 I HN 0.229 nan 8.210 nan 0.000 0.409 95 D N 0.538 120.953 120.400 0.025 0.000 2.117 95 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 95 D C 2.016 178.324 176.300 0.013 0.000 0.987 95 D CA 1.154 55.161 54.000 0.013 0.000 0.829 95 D CB -0.259 40.553 40.800 0.020 0.000 0.961 95 D HN 0.165 nan 8.370 nan 0.000 0.460 96 L N 0.901 122.164 121.223 0.067 0.000 2.056 96 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 96 L C 1.765 178.602 176.870 -0.055 0.000 1.078 96 L CA 1.642 56.550 54.840 0.113 0.000 0.749 96 L CB -0.412 41.814 42.059 0.278 0.000 0.901 96 L HN -0.029 nan 8.230 nan 0.000 0.433 97 D N -0.520 119.786 120.400 -0.156 0.000 2.123 97 D HA -0.204 4.436 4.640 -0.000 0.000 0.196 97 D C 1.684 177.763 176.300 -0.368 0.000 0.992 97 D CA 1.580 55.213 54.000 -0.612 0.000 0.833 97 D CB 0.014 40.626 40.800 -0.314 0.000 0.954 97 D HN 0.522 nan 8.370 nan 0.000 0.455 98 G N 0.271 108.966 108.800 -0.176 0.000 2.184 98 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.264 98 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.264 98 G C 0.603 175.440 174.900 -0.106 0.000 0.975 98 G CA 1.358 46.387 45.100 -0.120 0.000 0.642 98 G HN 0.763 nan 8.290 nan 0.000 0.536 99 T N -3.190 111.292 114.554 -0.120 0.000 2.952 99 T HA 0.716 5.066 4.350 -0.000 0.000 0.286 99 T C 0.950 175.616 174.700 -0.058 0.000 1.024 99 T CA 0.064 62.112 62.100 -0.086 0.000 1.029 99 T CB 2.039 70.850 68.868 -0.094 0.000 1.094 99 T HN -0.057 nan 8.240 nan 0.000 0.515 100 E N 0.887 121.062 120.200 -0.041 0.000 2.158 100 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 100 E C 1.414 178.003 176.600 -0.019 0.000 0.982 100 E CA 1.196 57.581 56.400 -0.026 0.000 0.823 100 E CB -0.088 29.600 29.700 -0.020 0.000 0.766 100 E HN 0.905 nan 8.360 nan 0.000 0.468 101 N N -0.034 118.654 118.700 -0.021 0.000 2.234 101 N HA 0.082 4.822 4.740 -0.000 0.000 0.227 101 N C -0.316 175.188 175.510 -0.011 0.000 1.151 101 N CA -0.191 52.853 53.050 -0.010 0.000 0.865 101 N CB 0.249 38.732 38.487 -0.006 0.000 1.066 101 N HN -0.175 nan 8.380 nan 0.000 0.515 102 K N 0.212 120.597 120.400 -0.025 0.000 3.069 102 K HA -0.173 4.147 4.320 -0.000 0.000 0.267 102 K C 0.513 177.098 176.600 -0.024 0.000 1.082 102 K CA 0.782 57.054 56.287 -0.024 0.000 0.782 102 K CB -1.835 30.672 32.500 0.012 0.000 1.230 102 K HN 0.596 nan 8.250 nan 0.000 0.488 103 S N -0.599 115.074 115.700 -0.045 0.000 2.558 103 S HA -0.042 4.428 4.470 -0.000 0.000 0.217 103 S C 1.611 176.182 174.600 -0.048 0.000 0.975 103 S CA 0.537 58.718 58.200 -0.031 0.000 0.912 103 S CB 0.383 63.567 63.200 -0.027 0.000 0.776 103 S HN 0.447 nan 8.310 nan 0.000 0.526 104 K N 0.455 120.780 120.400 -0.124 0.000 2.021 104 K HA 0.046 4.366 4.320 -0.000 0.000 0.205 104 K C 1.133 177.712 176.600 -0.035 0.000 1.047 104 K CA 1.223 57.404 56.287 -0.175 0.000 0.943 104 K CB -0.201 32.058 32.500 -0.402 0.000 0.725 104 K HN 0.369 nan 8.250 nan 0.000 0.439 105 F N 0.320 120.267 119.950 -0.006 0.000 2.473 105 F HA 0.290 4.817 4.527 -0.000 0.000 0.294 105 F C 1.014 176.807 175.800 -0.010 0.000 1.103 105 F CA 0.604 58.600 58.000 -0.008 0.000 1.442 105 F CB -0.188 38.806 39.000 -0.009 0.000 1.097 105 F HN 0.295 nan 8.300 nan 0.000 0.547 106 G N -0.206 108.687 108.800 0.154 0.000 2.907 106 G HA2 0.168 4.128 3.960 -0.000 0.000 0.686 106 G HA3 0.168 4.128 3.960 -0.000 0.000 0.686 106 G C 0.690 175.632 174.900 0.071 0.000 1.115 106 G CA -0.511 44.637 45.100 0.081 0.000 0.760 106 G HN 0.458 nan 8.290 nan 0.000 0.620 107 A N 1.933 124.776 122.820 0.039 0.000 1.978 107 A HA -0.104 4.215 4.320 -0.000 0.000 0.220 107 A C 2.372 179.959 177.584 0.005 0.000 1.170 107 A CA 2.400 54.451 52.037 0.024 0.000 0.636 107 A CB -0.486 18.527 19.000 0.021 0.000 0.810 107 A HN 1.640 nan 8.150 nan 0.000 0.448 108 N N 1.277 119.981 118.700 0.005 0.000 2.084 108 N HA -0.094 4.646 4.740 -0.000 0.000 0.190 108 N C 1.701 177.198 175.510 -0.020 0.000 1.030 108 N CA 2.026 55.068 53.050 -0.014 0.000 0.849 108 N CB -1.072 37.407 38.487 -0.014 0.000 1.012 108 N HN 0.379 nan 8.380 nan 0.000 0.423 109 A N 1.458 124.281 122.820 0.004 0.000 1.858 109 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 109 A C 2.491 180.067 177.584 -0.014 0.000 1.190 109 A CA 1.431 53.464 52.037 -0.006 0.000 0.617 109 A CB -0.878 18.132 19.000 0.016 0.000 0.827 109 A HN 0.293 nan 8.150 nan 0.000 0.443 110 I N -0.437 120.146 120.570 0.021 0.000 2.252 110 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 110 I C 2.505 178.600 176.117 -0.036 0.000 1.102 110 I CA 0.912 62.221 61.300 0.015 0.000 1.385 110 I CB -0.282 37.755 38.000 0.062 0.000 1.064 110 I HN 0.353 nan 8.210 nan 0.000 0.414 111 L N 1.007 122.190 121.223 -0.066 0.000 2.017 111 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 111 L C 2.816 179.587 176.870 -0.165 0.000 1.073 111 L CA 2.093 56.844 54.840 -0.148 0.000 0.745 111 L CB -0.613 41.327 42.059 -0.198 0.000 0.894 111 L HN 0.262 nan 8.230 nan 0.000 0.432 112 A N -0.378 122.370 122.820 -0.121 0.000 1.892 112 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 112 A C 2.216 179.751 177.584 -0.082 0.000 1.188 112 A CA 2.326 54.302 52.037 -0.101 0.000 0.631 112 A CB -1.015 17.944 19.000 -0.069 0.000 0.822 112 A HN 0.361 nan 8.150 nan 0.000 0.447 113 V N -0.630 119.245 119.914 -0.065 0.000 2.343 113 V HA -0.205 3.914 4.120 -0.000 0.000 0.247 113 V C 2.755 178.820 176.094 -0.048 0.000 1.051 113 V CA 2.233 64.503 62.300 -0.050 0.000 1.036 113 V CB -0.898 30.898 31.823 -0.044 0.000 0.654 113 V HN 0.652 nan 8.190 nan 0.000 0.451 114 S N -0.211 115.453 115.700 -0.059 0.000 2.359 114 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 114 S C 1.904 176.472 174.600 -0.053 0.000 1.035 114 S CA 1.847 60.016 58.200 -0.052 0.000 1.018 114 S CB -0.302 62.858 63.200 -0.067 0.000 0.876 114 S HN 0.517 nan 8.310 nan 0.000 0.448 115 L N 0.789 121.955 121.223 -0.095 0.000 2.072 115 L HA 0.005 4.345 4.340 -0.000 0.000 0.205 115 L C 2.915 179.762 176.870 -0.038 0.000 1.079 115 L CA 1.102 55.897 54.840 -0.076 0.000 0.752 115 L CB -0.729 41.244 42.059 -0.144 0.000 0.906 115 L HN 0.377 nan 8.230 nan 0.000 0.436 116 A N 0.609 123.400 122.820 -0.048 0.000 1.902 116 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 116 A C 2.037 179.599 177.584 -0.036 0.000 1.181 116 A CA 2.207 54.218 52.037 -0.042 0.000 0.623 116 A CB -0.841 18.131 19.000 -0.046 0.000 0.818 116 A HN 0.508 nan 8.150 nan 0.000 0.443 117 N N 0.135 118.820 118.700 -0.026 0.000 2.069 117 N HA -0.113 4.627 4.740 -0.000 0.000 0.191 117 N C 1.752 177.260 175.510 -0.002 0.000 1.031 117 N CA 2.018 55.059 53.050 -0.015 0.000 0.852 117 N CB -0.331 38.153 38.487 -0.004 0.000 1.018 117 N HN 0.356 nan 8.380 nan 0.000 0.423 118 A N 0.381 123.220 122.820 0.031 0.000 1.902 118 A HA -0.151 4.168 4.320 -0.000 0.000 0.217 118 A C 2.094 179.709 177.584 0.051 0.000 1.181 118 A CA 1.503 53.608 52.037 0.113 0.000 0.623 118 A CB -0.487 18.588 19.000 0.125 0.000 0.818 118 A HN 0.381 nan 8.150 nan 0.000 0.443 119 K N -0.387 120.016 120.400 0.005 0.000 2.097 119 K HA -0.014 4.306 4.320 -0.000 0.000 0.205 119 K C 2.290 178.840 176.600 -0.084 0.000 1.050 119 K CA 1.056 57.323 56.287 -0.033 0.000 0.938 119 K CB -0.291 32.195 32.500 -0.023 0.000 0.718 119 K HN 0.442 nan 8.250 nan 0.000 0.442 120 A N 1.465 124.236 122.820 -0.081 0.000 1.898 120 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 120 A C 2.361 179.849 177.584 -0.160 0.000 1.181 120 A CA 1.719 53.709 52.037 -0.079 0.000 0.620 120 A CB -0.639 18.330 19.000 -0.052 0.000 0.819 120 A HN 0.317 nan 8.150 nan 0.000 0.442 121 A N 0.018 122.705 122.820 -0.221 0.000 1.877 121 A HA 0.153 4.473 4.320 -0.000 0.000 0.216 121 A C 2.524 179.747 177.584 -0.602 0.000 1.186 121 A CA 2.119 53.924 52.037 -0.386 0.000 0.620 121 A CB -1.109 17.674 19.000 -0.361 0.000 0.822 121 A HN 1.076 nan 8.150 nan 0.000 0.443 122 A N 0.002 122.436 122.820 -0.642 0.000 1.892 122 A HA 0.046 4.365 4.320 -0.000 0.000 0.218 122 A C 2.535 179.926 177.584 -0.321 0.000 1.188 122 A CA 2.527 54.283 52.037 -0.468 0.000 0.631 122 A CB -1.147 17.720 19.000 -0.222 0.000 0.822 122 A HN 1.148 nan 8.150 nan 0.000 0.447 123 A N -0.328 122.342 122.820 -0.249 0.000 1.902 123 A HA 0.147 4.467 4.320 -0.000 0.000 0.217 123 A C 2.501 179.805 177.584 -0.467 0.000 1.181 123 A CA 2.179 54.113 52.037 -0.171 0.000 0.623 123 A CB -1.037 17.975 19.000 0.020 0.000 0.818 123 A HN 1.176 nan 8.150 nan 0.000 0.443 124 A N -0.342 121.971 122.820 -0.845 0.000 2.019 124 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 124 A C 1.943 179.032 177.584 -0.825 0.000 1.164 124 A CA 1.708 52.782 52.037 -1.605 0.000 0.644 124 A CB -0.342 18.022 19.000 -1.061 0.000 0.805 124 A HN 0.550 nan 8.150 nan 0.000 0.449 125 K N -1.095 119.007 120.400 -0.496 0.000 2.444 125 K HA 0.252 4.572 4.320 -0.000 0.000 0.193 125 K C 0.899 177.380 176.600 -0.199 0.000 1.024 125 K CA 0.396 56.509 56.287 -0.290 0.000 1.077 125 K CB -0.033 32.329 32.500 -0.230 0.000 0.833 125 K HN 0.571 nan 8.250 nan 0.000 0.517 126 G N 2.874 111.551 108.800 -0.205 0.000 2.273 126 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.280 126 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.280 126 G C -0.065 174.781 174.900 -0.089 0.000 1.047 126 G CA 1.024 46.065 45.100 -0.098 0.000 0.869 126 G HN 0.411 nan 8.290 nan 0.000 0.502 127 M N -2.577 116.946 119.600 -0.127 0.000 2.550 127 M HA 0.778 5.258 4.480 -0.000 0.000 0.292 127 M C -3.009 173.172 176.300 -0.197 0.000 1.221 127 M CA -2.609 52.606 55.300 -0.141 0.000 0.873 127 M CB 1.832 34.363 32.600 -0.115 0.000 1.727 127 M HN -0.125 nan 8.290 nan 0.000 0.459 128 P HA 0.067 nan 4.420 nan 0.000 0.270 128 P C 0.480 177.538 177.300 -0.403 0.000 1.223 128 P CA -0.489 62.361 63.100 -0.418 0.000 0.785 128 P CB 0.527 31.723 31.700 -0.840 0.000 0.923 129 L N 2.830 123.915 121.223 -0.231 0.000 2.042 129 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 129 L C 2.304 179.142 176.870 -0.055 0.000 1.076 129 L CA 1.878 56.680 54.840 -0.064 0.000 0.749 129 L CB -1.672 40.403 42.059 0.026 0.000 0.893 129 L HN 0.468 nan 8.230 nan 0.000 0.432 130 Y N -0.818 119.500 120.300 0.030 0.000 2.207 130 Y HA -0.229 4.321 4.550 -0.000 0.000 0.287 130 Y C 2.388 178.347 175.900 0.098 0.000 1.156 130 Y CA 1.562 59.676 58.100 0.024 0.000 1.182 130 Y CB -1.350 37.063 38.460 -0.078 0.000 0.979 130 Y HN 0.424 nan 8.280 nan 0.000 0.521 131 E N -0.261 119.766 120.200 -0.288 0.000 2.051 131 E HA -0.299 4.051 4.350 -0.000 0.000 0.192 131 E C 2.152 178.818 176.600 0.110 0.000 0.991 131 E CA 1.317 57.747 56.400 0.050 0.000 0.799 131 E CB -0.352 29.269 29.700 -0.132 0.000 0.748 131 E HN 0.701 nan 8.360 nan 0.000 0.449 132 H N 0.372 119.402 119.070 -0.066 0.000 2.353 132 H HA -0.056 4.500 4.556 -0.000 0.000 0.300 132 H C 1.920 177.257 175.328 0.014 0.000 1.090 132 H CA 1.919 57.947 56.048 -0.034 0.000 1.327 132 H CB -0.182 29.536 29.762 -0.073 0.000 1.383 132 H HN 0.191 nan 8.280 nan 0.000 0.508 133 I N 0.147 120.677 120.570 -0.066 0.000 2.226 133 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 133 I C 2.684 178.783 176.117 -0.029 0.000 1.100 133 I CA 1.092 62.346 61.300 -0.076 0.000 1.374 133 I CB -0.513 37.516 38.000 0.047 0.000 1.057 133 I HN 0.440 nan 8.210 nan 0.000 0.413 134 A N 0.313 123.181 122.820 0.080 0.000 1.940 134 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 134 A C 2.218 179.791 177.584 -0.017 0.000 1.176 134 A CA 1.712 53.783 52.037 0.057 0.000 0.631 134 A CB -0.539 18.534 19.000 0.121 0.000 0.814 134 A HN 0.460 nan 8.150 nan 0.000 0.446 135 E N -0.216 119.968 120.200 -0.026 0.000 2.047 135 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 135 E C 1.993 178.535 176.600 -0.095 0.000 0.987 135 E CA 1.069 57.441 56.400 -0.047 0.000 0.799 135 E CB -0.315 29.382 29.700 -0.005 0.000 0.752 135 E HN 0.632 nan 8.360 nan 0.000 0.449 136 L N 1.276 122.383 121.223 -0.193 0.000 2.079 136 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 136 L C 2.339 179.152 176.870 -0.096 0.000 1.081 136 L CA 0.946 55.678 54.840 -0.180 0.000 0.752 136 L CB -0.485 41.411 42.059 -0.272 0.000 0.896 136 L HN 0.221 nan 8.230 nan 0.000 0.433 137 N N 0.064 118.718 118.700 -0.076 0.000 2.550 137 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 137 N C 1.184 176.667 175.510 -0.045 0.000 1.110 137 N CA 0.622 53.642 53.050 -0.049 0.000 0.912 137 N CB 0.186 38.654 38.487 -0.032 0.000 0.968 137 N HN 0.435 nan 8.380 nan 0.000 0.448 138 G N 0.733 109.504 108.800 -0.048 0.000 2.179 138 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.257 138 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.257 138 G C 0.259 175.131 174.900 -0.046 0.000 1.010 138 G CA 0.885 45.960 45.100 -0.042 0.000 0.736 138 G HN 0.499 nan 8.290 nan 0.000 0.513 139 T N -1.636 112.885 114.554 -0.056 0.000 3.624 139 T HA 0.571 4.920 4.350 -0.000 0.000 0.244 139 T C -2.271 172.362 174.700 -0.110 0.000 1.063 139 T CA -1.190 60.864 62.100 -0.076 0.000 1.252 139 T CB 2.230 71.053 68.868 -0.075 0.000 1.021 139 T HN 0.204 nan 8.240 nan 0.000 0.590 140 P HA 0.282 nan 4.420 nan 0.000 0.266 140 P C 1.275 178.468 177.300 -0.178 0.000 1.195 140 P CA 0.973 64.020 63.100 -0.087 0.000 0.768 140 P CB 0.378 32.056 31.700 -0.037 0.000 0.838 141 G N 2.162 110.794 108.800 -0.280 0.000 2.196 141 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.268 141 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.268 141 G C 0.022 174.450 174.900 -0.787 0.000 0.975 141 G CA 0.120 44.940 45.100 -0.467 0.000 0.648 141 G HN 0.592 nan 8.290 nan 0.000 0.538 142 K N 0.373 120.329 120.400 -0.740 0.000 2.268 142 K HA 0.570 4.889 4.320 -0.000 0.000 0.276 142 K C -0.798 175.479 176.600 -0.539 0.000 1.080 142 K CA -0.327 55.650 56.287 -0.518 0.000 0.910 142 K CB 0.605 32.959 32.500 -0.243 0.000 1.163 142 K HN 0.310 nan 8.250 nan 0.000 0.465 143 Y N -0.513 119.792 120.300 0.007 0.000 2.605 143 Y HA 0.441 4.991 4.550 -0.000 0.000 0.343 143 Y C 0.269 176.155 175.900 -0.023 0.000 1.036 143 Y CA -1.172 56.924 58.100 -0.007 0.000 1.065 143 Y CB 2.145 40.591 38.460 -0.023 0.000 1.288 143 Y HN 0.558 nan 8.280 nan 0.000 0.481 144 S N 0.854 116.642 115.700 0.147 0.000 2.607 144 S HA 0.705 5.175 4.470 -0.000 0.000 0.273 144 S C -1.418 173.207 174.600 0.042 0.000 1.148 144 S CA -1.094 57.147 58.200 0.068 0.000 0.833 144 S CB 1.610 64.817 63.200 0.012 0.000 1.130 144 S HN 0.394 nan 8.310 nan 0.000 0.470 145 M N 2.939 122.568 119.600 0.049 0.000 2.144 145 M HA 0.434 4.914 4.480 -0.000 0.000 0.356 145 M C -2.497 173.840 176.300 0.062 0.000 1.217 145 M CA -2.757 52.592 55.300 0.081 0.000 1.087 145 M CB 0.348 33.050 32.600 0.169 0.000 1.609 145 M HN 0.516 nan 8.290 nan 0.000 0.467 146 P HA 0.134 nan 4.420 nan 0.000 0.271 146 P C -0.473 176.844 177.300 0.028 0.000 1.216 146 P CA -0.338 62.759 63.100 -0.005 0.000 0.776 146 P CB 0.718 32.417 31.700 -0.001 0.000 0.881 147 V N 5.819 125.666 119.914 -0.112 0.000 2.415 147 V HA 0.132 4.252 4.120 -0.000 0.000 0.267 147 V C -1.635 174.483 176.094 0.041 0.000 1.042 147 V CA -1.238 61.018 62.300 -0.074 0.000 1.000 147 V CB 0.280 31.966 31.823 -0.227 0.000 1.015 147 V HN 0.585 nan 8.190 nan 0.000 0.478 148 P HA 0.292 nan 4.420 nan 0.000 0.286 148 P C -0.618 176.719 177.300 0.062 0.000 1.269 148 P CA -0.576 62.590 63.100 0.111 0.000 0.787 148 P CB 1.010 32.843 31.700 0.221 0.000 0.920 149 M N 2.507 122.126 119.600 0.033 0.000 2.063 149 M HA 0.503 4.983 4.480 -0.000 0.000 0.348 149 M C -0.478 175.842 176.300 0.035 0.000 1.180 149 M CA -0.203 55.113 55.300 0.025 0.000 1.059 149 M CB 0.450 33.055 32.600 0.010 0.000 1.544 149 M HN 0.093 nan 8.290 nan 0.000 0.447 150 M N 3.011 122.639 119.600 0.047 0.000 2.088 150 M HA 0.326 4.806 4.480 -0.000 0.000 0.346 150 M C -0.319 176.024 176.300 0.071 0.000 1.111 150 M CA -0.423 54.912 55.300 0.058 0.000 1.017 150 M CB 0.960 33.563 32.600 0.005 0.000 1.568 150 M HN 0.765 nan 8.290 nan 0.000 0.445 151 N N 2.174 120.925 118.700 0.085 0.000 2.293 151 N HA 0.001 4.741 4.740 -0.000 0.000 0.253 151 N C -0.018 175.562 175.510 0.117 0.000 1.248 151 N CA 0.692 53.808 53.050 0.110 0.000 0.845 151 N CB 0.673 39.237 38.487 0.127 0.000 1.073 151 N HN 0.787 nan 8.380 nan 0.000 0.464 152 I N 2.451 123.117 120.570 0.159 0.000 4.881 152 I HA 0.344 4.513 4.170 -0.000 0.000 0.319 152 I C -0.979 175.286 176.117 0.246 0.000 1.205 152 I CA 0.025 61.447 61.300 0.203 0.000 1.368 152 I CB 0.519 38.649 38.000 0.216 0.000 1.484 152 I HN 0.439 nan 8.210 nan 0.000 0.486 153 I N 1.629 122.353 120.570 0.257 0.000 2.569 153 I HA 0.338 4.507 4.170 -0.000 0.000 0.290 153 I C -1.246 175.018 176.117 0.245 0.000 1.088 153 I CA -0.402 61.067 61.300 0.281 0.000 1.047 153 I CB 1.635 39.825 38.000 0.316 0.000 1.237 153 I HN 0.102 nan 8.210 nan 0.000 0.421 154 N N 2.701 121.525 118.700 0.206 0.000 2.314 154 N HA 0.793 5.533 4.740 -0.000 0.000 0.304 154 N C 0.025 175.625 175.510 0.151 0.000 1.073 154 N CA -0.419 52.728 53.050 0.162 0.000 0.822 154 N CB 2.622 41.212 38.487 0.172 0.000 1.280 154 N HN 0.814 nan 8.380 nan 0.000 0.489 155 G N -0.855 108.005 108.800 0.100 0.000 3.166 155 G HA2 0.688 4.648 3.960 -0.000 0.000 0.267 155 G HA3 0.688 4.648 3.960 -0.000 0.000 0.267 155 G C 0.209 175.152 174.900 0.072 0.000 1.256 155 G CA -0.208 44.950 45.100 0.097 0.000 0.859 155 G HN 0.775 nan 8.290 nan 0.000 0.590 156 G N -0.096 108.752 108.800 0.080 0.000 2.614 156 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.303 156 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.303 156 G C 0.926 175.870 174.900 0.074 0.000 1.270 156 G CA 1.168 46.312 45.100 0.072 0.000 0.988 156 G HN 0.849 nan 8.290 nan 0.000 0.551 157 E N 0.435 120.661 120.200 0.044 0.000 2.409 157 E HA 0.032 4.382 4.350 -0.000 0.000 0.198 157 E C 1.891 178.646 176.600 0.258 0.000 1.024 157 E CA 1.079 57.546 56.400 0.111 0.000 0.861 157 E CB -0.253 29.499 29.700 0.086 0.000 0.788 157 E HN 0.692 nan 8.360 nan 0.000 0.521 158 H N -1.508 117.578 119.070 0.027 0.000 2.519 158 H HA 0.529 5.085 4.556 -0.001 0.000 0.289 158 H C -0.021 175.333 175.328 0.043 0.000 1.040 158 H CA -0.158 55.907 56.048 0.028 0.000 1.165 158 H CB 0.502 30.276 29.762 0.020 0.000 1.462 158 H HN 0.049 nan 8.280 nan 0.000 0.555 159 A N 0.509 123.424 122.820 0.158 0.000 2.540 159 A HA 0.220 4.540 4.320 -0.000 0.000 0.291 159 A C -1.552 176.089 177.584 0.095 0.000 1.083 159 A CA -0.780 51.327 52.037 0.117 0.000 0.650 159 A CB 1.200 20.276 19.000 0.127 0.000 1.292 159 A HN 0.180 nan 8.150 nan 0.000 0.435 160 D N 0.344 120.794 120.400 0.083 0.000 3.018 160 D HA 0.399 5.039 4.640 -0.000 0.000 0.331 160 D C -0.215 176.127 176.300 0.070 0.000 1.334 160 D CA -0.086 53.957 54.000 0.071 0.000 0.900 160 D CB -0.252 40.584 40.800 0.058 0.000 1.059 160 D HN 0.624 nan 8.370 nan 0.000 0.498 161 N N -0.663 118.085 118.700 0.079 0.000 3.201 161 N HA 0.306 5.046 4.740 -0.000 0.000 0.344 161 N C -0.428 175.130 175.510 0.080 0.000 1.465 161 N CA -0.837 52.260 53.050 0.078 0.000 0.731 161 N CB 0.136 38.676 38.487 0.088 0.000 1.677 161 N HN -0.147 nan 8.380 nan 0.000 0.631 162 N N -1.570 117.178 118.700 0.080 0.000 2.376 162 N HA 0.300 5.039 4.740 -0.000 0.000 0.249 162 N C -1.355 174.216 175.510 0.102 0.000 1.140 162 N CA -0.237 52.862 53.050 0.082 0.000 0.870 162 N CB 0.160 38.688 38.487 0.068 0.000 1.124 162 N HN 0.292 nan 8.380 nan 0.000 0.505 163 V N 0.403 120.390 119.914 0.121 0.000 2.427 163 V HA 0.171 4.290 4.120 -0.000 0.000 0.286 163 V C 0.582 176.760 176.094 0.141 0.000 1.034 163 V CA -0.514 61.880 62.300 0.158 0.000 0.893 163 V CB 1.733 33.676 31.823 0.200 0.000 0.982 163 V HN 0.277 nan 8.190 nan 0.000 0.452 164 D N 2.443 122.931 120.400 0.147 0.000 2.240 164 D HA 0.070 4.710 4.640 -0.000 0.000 0.206 164 D C 0.765 177.193 176.300 0.213 0.000 0.963 164 D CA 0.667 54.759 54.000 0.153 0.000 0.863 164 D CB 0.404 41.226 40.800 0.036 0.000 0.973 164 D HN 0.285 nan 8.370 nan 0.000 0.501 165 I N 2.211 122.857 120.570 0.127 0.000 2.556 165 I HA -0.050 4.120 4.170 -0.000 0.000 0.284 165 I C 1.807 177.836 176.117 -0.147 0.000 1.114 165 I CA 0.437 61.715 61.300 -0.036 0.000 1.418 165 I CB 1.084 38.868 38.000 -0.360 0.000 1.394 165 I HN 0.007 nan 8.210 nan 0.000 0.552 166 Q N 5.454 125.162 119.800 -0.153 0.000 2.050 166 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 166 Q C -0.140 175.758 176.000 -0.169 0.000 0.980 166 Q CA 1.484 57.172 55.803 -0.191 0.000 0.840 166 Q CB 0.445 28.997 28.738 -0.310 0.000 0.898 166 Q HN 0.797 nan 8.270 nan 0.000 0.424 167 E N -1.410 118.644 120.200 -0.243 0.000 2.343 167 E HA 0.371 4.721 4.350 -0.000 0.000 0.278 167 E C -1.405 174.990 176.600 -0.342 0.000 0.910 167 E CA -0.786 55.512 56.400 -0.171 0.000 0.757 167 E CB 0.899 30.600 29.700 0.002 0.000 1.218 167 E HN -0.050 nan 8.360 nan 0.000 0.435 168 F N 1.588 121.573 119.950 0.058 0.000 2.421 168 F HA 0.519 5.046 4.527 0.000 0.000 0.337 168 F C 0.256 176.084 175.800 0.047 0.000 1.105 168 F CA -0.539 57.483 58.000 0.036 0.000 1.049 168 F CB 1.634 40.642 39.000 0.014 0.000 1.139 168 F HN 0.329 nan 8.300 nan 0.000 0.479 169 M N 4.435 124.168 119.600 0.221 0.000 2.662 169 M HA 0.613 5.093 4.480 -0.000 0.000 0.310 169 M C -0.763 175.605 176.300 0.112 0.000 1.204 169 M CA -0.879 54.504 55.300 0.138 0.000 0.891 169 M CB 2.837 35.490 32.600 0.088 0.000 1.732 169 M HN 0.491 nan 8.290 nan 0.000 0.467 170 I N -0.745 119.872 120.570 0.080 0.000 2.562 170 I HA 0.584 4.754 4.170 -0.000 0.000 0.301 170 I C -1.318 174.816 176.117 0.028 0.000 1.003 170 I CA -0.763 60.566 61.300 0.049 0.000 1.127 170 I CB 1.739 39.762 38.000 0.039 0.000 1.304 170 I HN 0.675 nan 8.210 nan 0.000 0.446 171 Q N 5.389 125.199 119.800 0.018 0.000 2.309 171 Q HA 0.408 4.748 4.340 -0.000 0.000 0.270 171 Q C -2.491 173.511 176.000 0.004 0.000 1.023 171 Q CA -1.751 54.061 55.803 0.016 0.000 0.758 171 Q CB 2.407 31.155 28.738 0.017 0.000 1.247 171 Q HN 0.482 nan 8.270 nan 0.000 0.455 172 P HA -0.036 nan 4.420 nan 0.000 0.225 172 P C 0.875 178.223 177.300 0.079 0.000 1.813 172 P CA -0.028 63.052 63.100 -0.033 0.000 1.013 172 P CB -0.068 31.567 31.700 -0.108 0.000 1.961 173 V N -0.406 119.545 119.914 0.062 0.000 2.594 173 V HA -0.046 4.073 4.120 -0.000 0.000 0.253 173 V C 2.045 178.210 176.094 0.119 0.000 1.069 173 V CA 2.080 64.431 62.300 0.085 0.000 1.082 173 V CB -1.808 30.028 31.823 0.022 0.000 0.680 173 V HN 0.306 nan 8.190 nan 0.000 0.469 174 G N -0.084 108.757 108.800 0.067 0.000 2.920 174 G HA2 0.383 4.343 3.960 -0.000 0.000 0.208 174 G HA3 0.383 4.343 3.960 -0.000 0.000 0.208 174 G C 0.706 175.644 174.900 0.063 0.000 1.159 174 G CA 0.423 45.560 45.100 0.062 0.000 0.784 174 G HN 0.945 nan 8.290 nan 0.000 0.535 175 A N -0.024 122.831 122.820 0.058 0.000 2.366 175 A HA 0.597 4.917 4.320 -0.000 0.000 0.249 175 A C 1.231 178.819 177.584 0.006 0.000 1.084 175 A CA -0.174 51.823 52.037 -0.066 0.000 0.794 175 A CB 0.714 19.526 19.000 -0.314 0.000 1.034 175 A HN 0.063 nan 8.150 nan 0.000 0.491 176 K N -0.223 120.132 120.400 -0.075 0.000 2.360 176 K HA 0.134 4.454 4.320 -0.000 0.000 0.196 176 K C 0.416 176.993 176.600 -0.039 0.000 1.049 176 K CA 1.178 57.480 56.287 0.026 0.000 1.049 176 K CB 0.217 32.731 32.500 0.023 0.000 0.881 176 K HN 0.931 nan 8.250 nan 0.000 0.542 177 T N -3.938 110.434 114.554 -0.303 0.000 2.883 177 T HA 0.275 4.625 4.350 -0.000 0.000 0.296 177 T C 0.912 175.166 174.700 -0.744 0.000 1.117 177 T CA -0.703 61.203 62.100 -0.324 0.000 1.006 177 T CB 1.706 70.478 68.868 -0.159 0.000 1.191 177 T HN -0.249 nan 8.240 nan 0.000 0.508 178 V N 0.935 120.585 119.914 -0.440 0.000 2.515 178 V HA -0.045 4.075 4.120 -0.000 0.000 0.250 178 V C 2.631 178.573 176.094 -0.252 0.000 1.058 178 V CA 2.336 64.425 62.300 -0.351 0.000 1.064 178 V CB -0.767 31.063 31.823 0.012 0.000 0.675 178 V HN 0.988 nan 8.190 nan 0.000 0.461 179 K N 0.027 120.319 120.400 -0.180 0.000 2.032 179 K HA -0.280 4.040 4.320 -0.000 0.000 0.209 179 K C 2.181 178.688 176.600 -0.154 0.000 1.048 179 K CA 2.300 58.511 56.287 -0.126 0.000 0.927 179 K CB -0.296 32.154 32.500 -0.084 0.000 0.712 179 K HN 0.667 nan 8.250 nan 0.000 0.441 180 E N -0.267 119.814 120.200 -0.198 0.000 2.106 180 E HA -0.183 4.166 4.350 -0.000 0.000 0.192 180 E C 1.759 178.221 176.600 -0.230 0.000 0.984 180 E CA 0.964 57.256 56.400 -0.179 0.000 0.806 180 E CB -0.125 29.472 29.700 -0.172 0.000 0.750 180 E HN 0.441 nan 8.360 nan 0.000 0.458 181 A N 0.984 123.590 122.820 -0.355 0.000 1.902 181 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 181 A C 2.130 179.570 177.584 -0.241 0.000 1.181 181 A CA 1.349 53.200 52.037 -0.310 0.000 0.623 181 A CB -0.596 18.181 19.000 -0.372 0.000 0.818 181 A HN 0.330 nan 8.150 nan 0.000 0.443 182 I N -0.981 119.446 120.570 -0.238 0.000 2.179 182 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 182 I C 2.681 178.680 176.117 -0.196 0.000 1.088 182 I CA 1.762 62.897 61.300 -0.276 0.000 1.357 182 I CB -0.289 37.578 38.000 -0.221 0.000 1.051 182 I HN 0.376 nan 8.210 nan 0.000 0.409 183 R N 0.971 121.397 120.500 -0.122 0.000 2.091 183 R HA -0.192 4.147 4.340 -0.000 0.000 0.238 183 R C 2.338 178.625 176.300 -0.021 0.000 1.136 183 R CA 1.682 57.756 56.100 -0.043 0.000 0.959 183 R CB -0.177 30.118 30.300 -0.009 0.000 0.856 183 R HN 0.250 nan 8.270 nan 0.000 0.437 184 M N -0.399 119.139 119.600 -0.103 0.000 2.086 184 M HA -0.082 4.398 4.480 -0.000 0.000 0.261 184 M C 2.345 178.572 176.300 -0.122 0.000 1.067 184 M CA 1.888 57.070 55.300 -0.197 0.000 1.116 184 M CB -0.502 31.811 32.600 -0.479 0.000 1.348 184 M HN 0.436 nan 8.290 nan 0.000 0.407 185 G N -0.513 108.198 108.800 -0.150 0.000 2.476 185 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 185 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 185 G C 1.605 176.484 174.900 -0.035 0.000 1.164 185 G CA 1.393 46.419 45.100 -0.124 0.000 0.768 185 G HN 0.476 nan 8.290 nan 0.000 0.560 186 S N 0.369 116.042 115.700 -0.046 0.000 2.359 186 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 186 S C 2.259 177.012 174.600 0.255 0.000 1.035 186 S CA 2.044 60.281 58.200 0.061 0.000 1.018 186 S CB -0.375 62.879 63.200 0.089 0.000 0.876 186 S HN 0.584 nan 8.310 nan 0.000 0.448 187 E N -0.039 120.317 120.200 0.260 0.000 2.051 187 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 187 E C 2.165 179.020 176.600 0.424 0.000 0.991 187 E CA 1.504 58.130 56.400 0.377 0.000 0.799 187 E CB -0.239 29.696 29.700 0.391 0.000 0.748 187 E HN 0.401 nan 8.360 nan 0.000 0.449 188 V N 0.969 121.074 119.914 0.317 0.000 2.407 188 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 188 V C 1.954 178.211 176.094 0.271 0.000 1.055 188 V CA 1.658 64.126 62.300 0.281 0.000 1.049 188 V CB -0.488 31.443 31.823 0.179 0.000 0.662 188 V HN 0.261 nan 8.190 nan 0.000 0.455 189 F N 0.612 120.603 119.950 0.069 0.000 2.134 189 F HA -0.195 4.333 4.527 0.001 0.000 0.299 189 F C 2.560 178.383 175.800 0.039 0.000 1.097 189 F CA 1.946 59.960 58.000 0.024 0.000 1.264 189 F CB -0.389 38.512 39.000 -0.164 0.000 1.001 189 F HN 0.250 nan 8.300 nan 0.000 0.479 190 H N -1.409 117.751 119.070 0.150 0.000 2.389 190 H HA -0.106 4.450 4.556 -0.001 0.000 0.299 190 H C 2.100 177.348 175.328 -0.134 0.000 1.081 190 H CA 2.024 58.048 56.048 -0.039 0.000 1.345 190 H CB -0.819 28.948 29.762 0.008 0.000 1.393 190 H HN 0.469 nan 8.280 nan 0.000 0.520 191 H N -0.259 118.878 119.070 0.113 0.000 2.395 191 H HA -0.075 4.480 4.556 -0.001 0.000 0.299 191 H C 2.186 177.499 175.328 -0.025 0.000 1.070 191 H CA 0.700 56.778 56.048 0.049 0.000 1.356 191 H CB 0.147 29.953 29.762 0.073 0.000 1.401 191 H HN 0.066 nan 8.280 nan 0.000 0.524 192 L N 0.642 121.901 121.223 0.059 0.000 2.012 192 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 192 L C 2.391 179.082 176.870 -0.298 0.000 1.073 192 L CA 1.836 56.633 54.840 -0.071 0.000 0.748 192 L CB -1.046 41.022 42.059 0.016 0.000 0.891 192 L HN 0.272 nan 8.230 nan 0.000 0.431 193 A N -0.646 121.911 122.820 -0.439 0.000 1.917 193 A HA -0.300 4.020 4.320 -0.000 0.000 0.219 193 A C 2.323 179.751 177.584 -0.260 0.000 1.182 193 A CA 2.284 54.018 52.037 -0.506 0.000 0.633 193 A CB -0.586 18.200 19.000 -0.357 0.000 0.819 193 A HN 0.543 nan 8.150 nan 0.000 0.448 194 K N -0.646 119.663 120.400 -0.152 0.000 2.057 194 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 194 K C 1.874 178.430 176.600 -0.073 0.000 1.049 194 K CA 1.391 57.625 56.287 -0.090 0.000 0.931 194 K CB -0.395 32.073 32.500 -0.054 0.000 0.714 194 K HN 0.314 nan 8.250 nan 0.000 0.440 195 V N 1.932 121.805 119.914 -0.068 0.000 2.295 195 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 195 V C 2.224 178.267 176.094 -0.085 0.000 1.049 195 V CA 1.644 63.912 62.300 -0.054 0.000 1.024 195 V CB -0.428 31.373 31.823 -0.036 0.000 0.648 195 V HN 0.264 nan 8.190 nan 0.000 0.447 196 L N -0.698 120.436 121.223 -0.148 0.000 2.017 196 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 196 L C 2.687 179.488 176.870 -0.115 0.000 1.073 196 L CA 1.558 56.306 54.840 -0.154 0.000 0.745 196 L CB -0.747 41.152 42.059 -0.265 0.000 0.894 196 L HN 0.225 nan 8.230 nan 0.000 0.432 197 K N 0.284 120.610 120.400 -0.124 0.000 2.113 197 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 197 K C 2.103 178.672 176.600 -0.053 0.000 1.047 197 K CA 1.638 57.877 56.287 -0.081 0.000 0.928 197 K CB -0.270 32.184 32.500 -0.076 0.000 0.716 197 K HN 0.330 nan 8.250 nan 0.000 0.446 198 A N 1.371 124.161 122.820 -0.050 0.000 2.066 198 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 198 A C 1.549 179.118 177.584 -0.025 0.000 1.157 198 A CA 1.143 53.162 52.037 -0.031 0.000 0.670 198 A CB -0.067 18.918 19.000 -0.024 0.000 0.804 198 A HN 0.218 nan 8.150 nan 0.000 0.453 199 K N -0.910 119.471 120.400 -0.031 0.000 2.417 199 K HA 0.238 4.557 4.320 -0.000 0.000 0.196 199 K C 0.861 177.449 176.600 -0.020 0.000 1.023 199 K CA 0.399 56.672 56.287 -0.023 0.000 1.122 199 K CB 0.032 32.517 32.500 -0.024 0.000 0.850 199 K HN 0.552 nan 8.250 nan 0.000 0.521 200 G N 2.269 111.055 108.800 -0.024 0.000 2.225 200 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.267 200 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.267 200 G C 0.119 175.008 174.900 -0.018 0.000 1.024 200 G CA 0.425 45.514 45.100 -0.019 0.000 0.784 200 G HN 0.211 nan 8.290 nan 0.000 0.507 201 M N -0.655 118.926 119.600 -0.031 0.000 2.368 201 M HA 0.258 4.738 4.480 -0.000 0.000 0.311 201 M C 0.689 176.967 176.300 -0.036 0.000 1.168 201 M CA -0.651 54.632 55.300 -0.028 0.000 1.044 201 M CB 0.994 33.572 32.600 -0.035 0.000 1.506 201 M HN 0.230 nan 8.290 nan 0.000 0.475 202 N N -0.019 118.673 118.700 -0.013 0.000 2.458 202 N HA 0.098 4.837 4.740 -0.000 0.000 0.270 202 N C 0.259 175.770 175.510 0.002 0.000 1.102 202 N CA -0.136 52.917 53.050 0.006 0.000 0.967 202 N CB 0.771 39.280 38.487 0.036 0.000 1.078 202 N HN 0.657 nan 8.380 nan 0.000 0.471 203 T N 0.464 115.020 114.554 0.004 0.000 3.134 203 T HA 0.383 4.733 4.350 -0.000 0.000 0.260 203 T C 0.596 175.445 174.700 0.249 0.000 1.027 203 T CA -0.626 61.495 62.100 0.035 0.000 0.913 203 T CB 0.069 68.850 68.868 -0.145 0.000 1.046 203 T HN 0.468 nan 8.240 nan 0.000 0.553 204 A N 1.744 124.667 122.820 0.171 0.000 2.448 204 A HA 0.597 4.917 4.320 -0.000 0.000 0.239 204 A C 0.615 178.313 177.584 0.190 0.000 1.080 204 A CA -0.303 51.830 52.037 0.159 0.000 0.779 204 A CB 0.042 19.103 19.000 0.102 0.000 1.026 204 A HN 1.025 nan 8.150 nan 0.000 0.499 205 V N -0.302 119.691 119.914 0.131 0.000 2.881 205 V HA 0.893 5.012 4.120 -0.000 0.000 0.316 205 V C 0.644 176.771 176.094 0.054 0.000 1.070 205 V CA -0.124 62.227 62.300 0.084 0.000 0.976 205 V CB 1.097 32.950 31.823 0.050 0.000 1.038 205 V HN 1.303 nan 8.190 nan 0.000 0.446 206 G N 0.813 109.634 108.800 0.035 0.000 2.510 206 G HA2 0.326 4.286 3.960 -0.000 0.000 0.280 206 G HA3 0.326 4.286 3.960 -0.000 0.000 0.280 206 G C 0.147 175.036 174.900 -0.019 0.000 1.386 206 G CA 0.037 45.143 45.100 0.010 0.000 1.047 206 G HN 0.760 nan 8.290 nan 0.000 0.527 207 D N -0.370 119.995 120.400 -0.058 0.000 2.178 207 D HA -0.067 4.573 4.640 -0.000 0.000 0.201 207 D C 1.897 178.153 176.300 -0.073 0.000 0.980 207 D CA 1.123 55.075 54.000 -0.081 0.000 0.842 207 D CB 0.188 40.904 40.800 -0.140 0.000 0.948 207 D HN 0.607 nan 8.370 nan 0.000 0.472 208 E N -0.928 119.242 120.200 -0.049 0.000 2.476 208 E HA 0.298 4.648 4.350 -0.000 0.000 0.196 208 E C 1.017 177.626 176.600 0.015 0.000 1.029 208 E CA 0.183 56.581 56.400 -0.003 0.000 0.896 208 E CB 0.726 30.463 29.700 0.061 0.000 1.012 208 E HN 0.224 nan 8.360 nan 0.000 0.475 209 G N 1.019 109.810 108.800 -0.015 0.000 2.176 209 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 209 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 209 G C 0.500 175.355 174.900 -0.075 0.000 0.979 209 G CA -0.158 44.914 45.100 -0.047 0.000 0.641 209 G HN 0.484 nan 8.290 nan 0.000 0.530 210 G N -1.170 107.599 108.800 -0.051 0.000 2.531 210 G HA2 0.644 4.603 3.960 -0.000 0.000 0.313 210 G HA3 0.644 4.603 3.960 -0.000 0.000 0.313 210 G C -0.313 174.501 174.900 -0.143 0.000 1.238 210 G CA -0.950 44.083 45.100 -0.111 0.000 0.994 210 G HN 0.252 nan 8.290 nan 0.000 0.493 211 Y N -1.038 119.359 120.300 0.163 0.000 2.354 211 Y HA 0.507 5.058 4.550 0.002 0.000 0.322 211 Y C 0.750 176.710 175.900 0.100 0.000 1.253 211 Y CA -0.437 57.722 58.100 0.098 0.000 1.272 211 Y CB 1.915 40.400 38.460 0.041 0.000 1.255 211 Y HN 0.539 nan 8.280 nan 0.000 0.500 212 A N 2.777 125.744 122.820 0.245 0.000 3.355 212 A HA 0.402 4.721 4.320 -0.000 0.000 0.290 212 A C -2.681 174.987 177.584 0.141 0.000 0.973 212 A CA -1.258 50.883 52.037 0.174 0.000 0.933 212 A CB -0.617 18.466 19.000 0.137 0.000 1.138 212 A HN 0.468 nan 8.150 nan 0.000 0.490 213 P HA 0.133 nan 4.420 nan 0.000 0.275 213 P C -0.287 177.057 177.300 0.074 0.000 1.266 213 P CA -0.339 62.810 63.100 0.081 0.000 0.793 213 P CB 0.629 32.355 31.700 0.042 0.000 1.074 214 N N -0.313 118.419 118.700 0.053 0.000 3.193 214 N HA 0.141 4.881 4.740 -0.000 0.000 0.312 214 N C -0.315 175.225 175.510 0.050 0.000 1.261 214 N CA -0.073 53.008 53.050 0.051 0.000 1.208 214 N CB -1.002 37.508 38.487 0.039 0.000 1.471 214 N HN 0.270 nan 8.380 nan 0.000 0.548 215 L N -0.629 120.632 121.223 0.063 0.000 2.380 215 L HA 0.227 4.566 4.340 -0.000 0.000 0.273 215 L C 1.805 178.714 176.870 0.065 0.000 1.138 215 L CA -0.420 54.456 54.840 0.060 0.000 0.832 215 L CB 1.031 43.135 42.059 0.074 0.000 1.124 215 L HN 0.323 nan 8.230 nan 0.000 0.454 216 G N 1.298 110.131 108.800 0.054 0.000 2.484 216 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.218 216 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.218 216 G C 0.440 175.381 174.900 0.069 0.000 1.130 216 G CA 0.758 45.891 45.100 0.056 0.000 0.784 216 G HN 0.645 nan 8.290 nan 0.000 0.543 217 S N -1.883 113.864 115.700 0.078 0.000 2.588 217 S HA 0.303 4.773 4.470 -0.000 0.000 0.269 217 S C 0.399 175.071 174.600 0.120 0.000 1.157 217 S CA -0.719 57.540 58.200 0.098 0.000 0.824 217 S CB 1.109 64.362 63.200 0.089 0.000 1.126 217 S HN -0.059 nan 8.310 nan 0.000 0.464 218 N N 1.194 119.993 118.700 0.165 0.000 2.137 218 N HA -0.130 4.609 4.740 -0.000 0.000 0.190 218 N C 1.888 177.426 175.510 0.047 0.000 1.017 218 N CA 1.877 55.056 53.050 0.215 0.000 0.859 218 N CB -0.920 37.749 38.487 0.304 0.000 1.002 218 N HN 0.822 nan 8.380 nan 0.000 0.428 219 A N 0.930 123.778 122.820 0.046 0.000 1.968 219 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 219 A C 2.136 179.696 177.584 -0.041 0.000 1.169 219 A CA 1.094 53.129 52.037 -0.003 0.000 0.638 219 A CB -0.402 18.638 19.000 0.067 0.000 0.812 219 A HN 0.326 nan 8.150 nan 0.000 0.446 220 E N -0.165 120.032 120.200 -0.006 0.000 2.150 220 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 220 E C 2.164 178.726 176.600 -0.063 0.000 0.985 220 E CA 0.788 57.180 56.400 -0.013 0.000 0.814 220 E CB -0.171 29.540 29.700 0.018 0.000 0.752 220 E HN 0.580 nan 8.360 nan 0.000 0.466 221 A N 0.948 123.716 122.820 -0.087 0.000 1.858 221 A HA -0.164 4.155 4.320 -0.000 0.000 0.216 221 A C 2.150 179.500 177.584 -0.390 0.000 1.190 221 A CA 1.073 53.019 52.037 -0.152 0.000 0.617 221 A CB -0.715 18.268 19.000 -0.028 0.000 0.827 221 A HN 0.254 nan 8.150 nan 0.000 0.443 222 L N -0.698 120.141 121.223 -0.641 0.000 2.083 222 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 222 L C 3.039 179.616 176.870 -0.488 0.000 1.083 222 L CA 1.037 55.350 54.840 -0.877 0.000 0.752 222 L CB -0.440 40.745 42.059 -1.457 0.000 0.899 222 L HN 0.453 nan 8.230 nan 0.000 0.433 223 A N -0.132 122.554 122.820 -0.223 0.000 1.898 223 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 223 A C 2.314 179.875 177.584 -0.037 0.000 1.181 223 A CA 1.694 53.714 52.037 -0.028 0.000 0.620 223 A CB -0.825 18.186 19.000 0.019 0.000 0.819 223 A HN 0.311 nan 8.150 nan 0.000 0.442 224 V N -1.904 117.971 119.914 -0.066 0.000 2.548 224 V HA -0.142 3.977 4.120 -0.000 0.000 0.249 224 V C 2.161 178.237 176.094 -0.029 0.000 1.055 224 V CA 1.717 63.994 62.300 -0.038 0.000 1.065 224 V CB -0.866 30.936 31.823 -0.036 0.000 0.681 224 V HN 0.461 nan 8.190 nan 0.000 0.462 225 I N 1.421 121.954 120.570 -0.062 0.000 2.163 225 I HA -0.111 4.059 4.170 -0.000 0.000 0.240 225 I C 3.033 179.149 176.117 -0.002 0.000 1.081 225 I CA 1.663 62.944 61.300 -0.032 0.000 1.353 225 I CB -0.784 37.161 38.000 -0.091 0.000 1.054 225 I HN 0.348 nan 8.210 nan 0.000 0.407 226 A N 0.259 123.075 122.820 -0.005 0.000 1.917 226 A HA -0.311 4.008 4.320 -0.000 0.000 0.219 226 A C 2.306 179.915 177.584 0.042 0.000 1.182 226 A CA 2.226 54.297 52.037 0.058 0.000 0.633 226 A CB -0.777 18.313 19.000 0.149 0.000 0.819 226 A HN 0.509 nan 8.150 nan 0.000 0.448 227 E N -0.523 119.693 120.200 0.027 0.000 2.051 227 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 227 E C 2.239 178.851 176.600 0.019 0.000 0.991 227 E CA 1.001 57.412 56.400 0.018 0.000 0.799 227 E CB -0.242 29.465 29.700 0.010 0.000 0.748 227 E HN 0.579 nan 8.360 nan 0.000 0.449 228 A N 0.379 123.219 122.820 0.035 0.000 1.902 228 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 228 A C 2.397 180.018 177.584 0.062 0.000 1.181 228 A CA 1.351 53.429 52.037 0.069 0.000 0.623 228 A CB -0.652 18.403 19.000 0.091 0.000 0.818 228 A HN 0.212 nan 8.150 nan 0.000 0.443 229 V N 0.048 120.003 119.914 0.068 0.000 2.287 229 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 229 V C 2.719 178.850 176.094 0.063 0.000 1.053 229 V CA 2.359 64.719 62.300 0.100 0.000 1.027 229 V CB -0.771 31.108 31.823 0.094 0.000 0.646 229 V HN 0.622 nan 8.190 nan 0.000 0.447 230 K N -0.218 120.189 120.400 0.013 0.000 2.057 230 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 230 K C 2.285 178.818 176.600 -0.113 0.000 1.050 230 K CA 1.347 57.614 56.287 -0.033 0.000 0.935 230 K CB -0.771 31.719 32.500 -0.017 0.000 0.715 230 K HN 0.634 nan 8.250 nan 0.000 0.439 231 A N 0.328 123.064 122.820 -0.139 0.000 1.978 231 A HA 0.065 4.384 4.320 -0.000 0.000 0.220 231 A C 2.401 179.565 177.584 -0.700 0.000 1.170 231 A CA 1.984 53.856 52.037 -0.275 0.000 0.636 231 A CB -0.826 18.096 19.000 -0.129 0.000 0.810 231 A HN 0.644 nan 8.150 nan 0.000 0.448 232 A N -2.071 120.391 122.820 -0.597 0.000 2.169 232 A HA 0.403 4.722 4.320 -0.000 0.000 0.212 232 A C 1.789 179.115 177.584 -0.429 0.000 1.153 232 A CA 1.276 52.998 52.037 -0.524 0.000 0.756 232 A CB -0.738 18.305 19.000 0.073 0.000 0.813 232 A HN 1.903 nan 8.150 nan 0.000 0.471 233 G N -2.631 105.943 108.800 -0.376 0.000 2.131 233 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.223 233 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.223 233 G C -0.166 174.415 174.900 -0.530 0.000 0.990 233 G CA 0.263 45.113 45.100 -0.417 0.000 0.671 233 G HN 0.405 nan 8.290 nan 0.000 0.521 234 Y N 0.492 120.762 120.300 -0.050 0.000 2.534 234 Y HA 0.591 5.141 4.550 -0.000 0.000 0.329 234 Y C 0.671 176.559 175.900 -0.019 0.000 1.154 234 Y CA -0.890 57.196 58.100 -0.024 0.000 1.192 234 Y CB 1.010 39.463 38.460 -0.011 0.000 1.275 234 Y HN 0.353 nan 8.280 nan 0.000 0.491 235 E N 1.454 121.759 120.200 0.174 0.000 2.145 235 E HA 0.386 4.736 4.350 -0.000 0.000 0.270 235 E C -1.343 175.307 176.600 0.084 0.000 0.906 235 E CA -0.649 55.804 56.400 0.090 0.000 0.761 235 E CB 1.341 31.072 29.700 0.051 0.000 1.116 235 E HN 0.581 nan 8.360 nan 0.000 0.408 236 L N 3.936 125.199 121.223 0.067 0.000 2.559 236 L HA 0.099 4.439 4.340 -0.000 0.000 0.274 236 L C 1.210 178.105 176.870 0.042 0.000 1.205 236 L CA 1.730 56.606 54.840 0.060 0.000 0.907 236 L CB 0.209 42.309 42.059 0.068 0.000 1.153 236 L HN 1.164 nan 8.230 nan 0.000 0.490 237 G N 2.775 111.598 108.800 0.039 0.000 2.611 237 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.208 237 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.208 237 G C 1.099 176.013 174.900 0.023 0.000 1.201 237 G CA 0.319 45.434 45.100 0.025 0.000 0.739 237 G HN 0.610 nan 8.290 nan 0.000 0.528 238 K N 0.361 120.779 120.400 0.031 0.000 2.029 238 K HA 0.017 4.336 4.320 -0.000 0.000 0.205 238 K C 1.788 178.413 176.600 0.041 0.000 1.042 238 K CA 1.459 57.766 56.287 0.033 0.000 0.949 238 K CB -0.143 32.379 32.500 0.036 0.000 0.740 238 K HN 0.337 nan 8.250 nan 0.000 0.442 239 D N 0.157 120.592 120.400 0.058 0.000 2.162 239 D HA 0.071 4.710 4.640 -0.000 0.000 0.205 239 D C 0.417 176.707 176.300 -0.017 0.000 0.964 239 D CA 0.877 54.904 54.000 0.044 0.000 0.847 239 D CB 0.592 41.476 40.800 0.140 0.000 0.988 239 D HN 0.173 nan 8.370 nan 0.000 0.480 240 I N 0.523 121.094 120.570 0.003 0.000 2.534 240 I HA 0.101 4.271 4.170 -0.000 0.000 0.288 240 I C -0.058 176.069 176.117 0.018 0.000 1.077 240 I CA -0.435 60.858 61.300 -0.012 0.000 1.051 240 I CB 2.342 40.323 38.000 -0.031 0.000 1.234 240 I HN -0.189 nan 8.210 nan 0.000 0.425 241 T N 4.136 118.700 114.554 0.017 0.000 2.923 241 T HA 0.784 5.134 4.350 -0.000 0.000 0.281 241 T C -0.415 174.306 174.700 0.035 0.000 0.995 241 T CA -0.857 61.259 62.100 0.027 0.000 0.985 241 T CB 1.488 70.367 68.868 0.018 0.000 1.114 241 T HN 0.310 nan 8.240 nan 0.000 0.548 242 L N 0.801 122.052 121.223 0.046 0.000 2.334 242 L HA 0.773 5.113 4.340 -0.000 0.000 0.276 242 L C 0.043 176.956 176.870 0.071 0.000 1.014 242 L CA -1.224 53.654 54.840 0.062 0.000 0.815 242 L CB 1.744 43.837 42.059 0.056 0.000 1.268 242 L HN 0.998 nan 8.230 nan 0.000 0.428 243 A N 4.271 127.146 122.820 0.092 0.000 2.413 243 A HA 0.982 5.302 4.320 -0.000 0.000 0.307 243 A C -0.679 176.975 177.584 0.117 0.000 1.087 243 A CA -0.623 51.462 52.037 0.079 0.000 0.750 243 A CB 2.091 21.118 19.000 0.045 0.000 1.296 243 A HN 0.777 nan 8.150 nan 0.000 0.423 244 M N 0.207 119.847 119.600 0.067 0.000 2.575 244 M HA 0.761 5.241 4.480 -0.000 0.000 0.284 244 M C -1.936 174.335 176.300 -0.048 0.000 1.253 244 M CA -0.622 54.676 55.300 -0.003 0.000 0.861 244 M CB 2.330 34.932 32.600 0.004 0.000 1.733 244 M HN 0.500 nan 8.290 nan 0.000 0.462 245 D N 0.869 121.199 120.400 -0.116 0.000 2.469 245 D HA 0.449 5.089 4.640 -0.000 0.000 0.251 245 D C -0.115 176.120 176.300 -0.109 0.000 1.173 245 D CA -0.498 53.453 54.000 -0.081 0.000 0.882 245 D CB 1.620 42.381 40.800 -0.064 0.000 1.129 245 D HN 0.751 nan 8.370 nan 0.000 0.549 246 C N 3.308 122.592 119.300 -0.027 0.000 2.450 246 C HA 0.319 4.779 4.460 -0.000 0.000 0.279 246 C C 1.599 176.559 174.990 -0.050 0.000 1.335 246 C CA 0.539 59.601 59.018 0.072 0.000 1.749 246 C CB -1.397 26.494 27.740 0.251 0.000 1.963 246 C HN 0.932 nan 8.230 nan 0.000 0.501 247 A N 0.251 123.001 122.820 -0.117 0.000 2.466 247 A HA -0.076 4.243 4.320 -0.000 0.000 0.295 247 A C 1.304 178.637 177.584 -0.418 0.000 1.465 247 A CA 0.915 52.826 52.037 -0.210 0.000 0.744 247 A CB -1.480 17.374 19.000 -0.243 0.000 1.098 247 A HN 1.104 nan 8.150 nan 0.000 0.402 248 A N 0.490 123.105 122.820 -0.342 0.000 2.121 248 A HA 0.158 4.477 4.320 -0.000 0.000 0.218 248 A C 2.404 179.711 177.584 -0.461 0.000 1.154 248 A CA 1.909 53.601 52.037 -0.575 0.000 0.679 248 A CB -0.793 18.179 19.000 -0.047 0.000 0.795 248 A HN 2.220 nan 8.150 nan 0.000 0.458 249 S N 0.110 115.645 115.700 -0.275 0.000 2.419 249 S HA -0.187 4.283 4.470 -0.000 0.000 0.233 249 S C 1.489 175.974 174.600 -0.191 0.000 1.016 249 S CA 1.349 59.453 58.200 -0.160 0.000 0.974 249 S CB -0.337 62.813 63.200 -0.083 0.000 0.786 249 S HN 0.549 nan 8.310 nan 0.000 0.492 250 E N 1.516 121.493 120.200 -0.371 0.000 2.153 250 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 250 E C 1.282 177.781 176.600 -0.168 0.000 0.988 250 E CA 1.052 57.287 56.400 -0.275 0.000 0.811 250 E CB -0.391 29.139 29.700 -0.283 0.000 0.746 250 E HN 0.957 nan 8.360 nan 0.000 0.466 251 F N -2.285 117.672 119.950 0.011 0.000 2.654 251 F HA 0.244 4.771 4.527 -0.000 0.000 0.303 251 F C 0.282 176.062 175.800 -0.032 0.000 1.099 251 F CA -1.422 56.567 58.000 -0.019 0.000 1.270 251 F CB -0.872 38.094 39.000 -0.056 0.000 1.024 251 F HN -0.251 nan 8.300 nan 0.000 0.548 252 Y N 3.646 123.874 120.300 -0.120 0.000 2.531 252 Y HA 0.372 4.922 4.550 -0.000 0.000 0.347 252 Y C -0.077 175.694 175.900 -0.214 0.000 1.024 252 Y CA -0.847 57.047 58.100 -0.342 0.000 1.306 252 Y CB 0.232 38.466 38.460 -0.377 0.000 1.149 252 Y HN 0.026 nan 8.280 nan 0.000 0.527 253 K N 5.407 125.561 120.400 -0.410 0.000 2.483 253 K HA 0.145 4.464 4.320 -0.000 0.000 0.256 253 K C -0.931 175.401 176.600 -0.446 0.000 0.961 253 K CA -0.555 55.526 56.287 -0.343 0.000 0.873 253 K CB 1.020 33.422 32.500 -0.163 0.000 1.107 253 K HN 0.718 nan 8.250 nan 0.000 0.432 254 D N 2.727 122.861 120.400 -0.444 0.000 2.802 254 D HA -0.208 4.432 4.640 -0.000 0.000 0.229 254 D C 0.809 176.859 176.300 -0.416 0.000 1.203 254 D CA 1.715 55.503 54.000 -0.355 0.000 0.712 254 D CB -0.744 39.936 40.800 -0.199 0.000 0.973 254 D HN 1.113 nan 8.370 nan 0.000 0.407 255 G N -0.500 107.858 108.800 -0.737 0.000 2.212 255 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.266 255 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.266 255 G C 0.462 175.183 174.900 -0.299 0.000 0.978 255 G CA 1.004 45.811 45.100 -0.488 0.000 0.632 255 G HN 0.523 nan 8.290 nan 0.000 0.537 256 K N -1.038 119.117 120.400 -0.409 0.000 2.306 256 K HA 0.637 4.957 4.320 -0.000 0.000 0.236 256 K C -1.187 175.262 176.600 -0.252 0.000 1.013 256 K CA -0.900 55.298 56.287 -0.149 0.000 0.857 256 K CB 1.366 33.835 32.500 -0.053 0.000 1.214 256 K HN 0.072 nan 8.250 nan 0.000 0.449 257 Y N 0.383 120.752 120.300 0.115 0.000 2.345 257 Y HA 0.249 4.799 4.550 -0.000 0.000 0.331 257 Y C -0.398 175.479 175.900 -0.039 0.000 0.959 257 Y CA -0.888 57.235 58.100 0.038 0.000 1.204 257 Y CB 1.426 39.727 38.460 -0.265 0.000 1.135 257 Y HN 0.045 nan 8.280 nan 0.000 0.477 258 V N 5.792 125.746 119.914 0.067 0.000 2.328 258 V HA 0.291 4.411 4.120 -0.000 0.000 0.278 258 V C -0.157 175.837 176.094 -0.167 0.000 1.021 258 V CA -0.779 61.515 62.300 -0.010 0.000 0.838 258 V CB 0.906 32.735 31.823 0.010 0.000 0.999 258 V HN 0.588 nan 8.190 nan 0.000 0.447 259 L N 4.386 125.458 121.223 -0.251 0.000 2.360 259 L HA 0.469 4.809 4.340 -0.000 0.000 0.265 259 L C 1.570 178.366 176.870 -0.123 0.000 1.066 259 L CA -0.431 54.189 54.840 -0.367 0.000 0.929 259 L CB 0.685 42.424 42.059 -0.533 0.000 1.306 259 L HN 0.714 nan 8.230 nan 0.000 0.434 260 A N 2.992 125.779 122.820 -0.056 0.000 1.884 260 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 260 A C 2.228 179.819 177.584 0.011 0.000 1.197 260 A CA 2.153 54.188 52.037 -0.003 0.000 0.637 260 A CB -0.958 18.055 19.000 0.022 0.000 0.827 260 A HN 0.815 nan 8.150 nan 0.000 0.450 261 G N -1.054 107.756 108.800 0.017 0.000 2.568 261 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.220 261 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.220 261 G C 0.574 175.513 174.900 0.066 0.000 1.104 261 G CA 1.008 46.138 45.100 0.051 0.000 0.738 261 G HN 0.673 nan 8.290 nan 0.000 0.574 262 E N -0.965 119.265 120.200 0.050 0.000 3.132 262 E HA 0.403 4.753 4.350 -0.000 0.000 0.241 262 E C 0.861 177.505 176.600 0.073 0.000 1.196 262 E CA -0.081 56.374 56.400 0.091 0.000 0.869 262 E CB 0.558 30.352 29.700 0.156 0.000 1.387 262 E HN 0.202 nan 8.360 nan 0.000 0.393 263 G N 3.077 111.907 108.800 0.050 0.000 2.196 263 G HA2 -0.461 3.499 3.960 -0.000 0.000 0.268 263 G HA3 -0.461 3.499 3.960 -0.000 0.000 0.268 263 G C 0.664 175.569 174.900 0.007 0.000 0.975 263 G CA 0.884 46.002 45.100 0.029 0.000 0.648 263 G HN 0.743 nan 8.290 nan 0.000 0.538 264 N N -2.764 115.942 118.700 0.009 0.000 2.850 264 N HA -0.126 4.614 4.740 -0.000 0.000 0.249 264 N C 0.614 176.108 175.510 -0.026 0.000 1.060 264 N CA 2.376 55.421 53.050 -0.008 0.000 0.825 264 N CB -1.793 36.688 38.487 -0.010 0.000 1.132 264 N HN 1.799 nan 8.380 nan 0.000 0.564 265 K N 0.277 120.658 120.400 -0.032 0.000 2.484 265 K HA 0.596 4.916 4.320 -0.000 0.000 0.280 265 K C 0.444 176.934 176.600 -0.184 0.000 1.013 265 K CA 0.590 56.755 56.287 -0.204 0.000 1.029 265 K CB 0.413 32.692 32.500 -0.369 0.000 0.902 265 K HN 0.684 nan 8.250 nan 0.000 0.481 266 A N 3.321 126.006 122.820 -0.225 0.000 2.273 266 A HA 0.724 5.044 4.320 -0.000 0.000 0.320 266 A C -0.759 176.769 177.584 -0.093 0.000 1.358 266 A CA -0.591 51.418 52.037 -0.047 0.000 0.910 266 A CB -0.123 18.851 19.000 -0.043 0.000 1.159 266 A HN 0.601 nan 8.150 nan 0.000 0.526 267 F N 0.597 120.552 119.950 0.008 0.000 2.408 267 F HA 0.607 5.134 4.527 -0.001 0.000 0.325 267 F C 1.249 177.149 175.800 0.166 0.000 1.082 267 F CA -0.351 57.702 58.000 0.088 0.000 1.032 267 F CB 1.397 40.471 39.000 0.122 0.000 1.259 267 F HN 0.466 nan 8.300 nan 0.000 0.503 268 T N -0.665 114.109 114.554 0.366 0.000 2.902 268 T HA 0.208 4.557 4.350 -0.000 0.000 0.280 268 T C 1.218 176.141 174.700 0.370 0.000 0.992 268 T CA -0.355 61.926 62.100 0.303 0.000 1.015 268 T CB 0.945 69.921 68.868 0.179 0.000 1.044 268 T HN 0.593 nan 8.240 nan 0.000 0.520 269 S N 1.944 117.848 115.700 0.340 0.000 2.372 269 S HA -0.176 4.293 4.470 -0.000 0.000 0.227 269 S C 1.859 176.557 174.600 0.163 0.000 1.044 269 S CA 1.992 60.338 58.200 0.243 0.000 1.050 269 S CB -0.539 62.776 63.200 0.191 0.000 0.901 269 S HN 0.813 nan 8.310 nan 0.000 0.447 270 E N 1.129 121.391 120.200 0.103 0.000 2.058 270 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 270 E C 2.159 178.949 176.600 0.317 0.000 0.997 270 E CA 1.472 57.918 56.400 0.078 0.000 0.801 270 E CB -0.232 29.388 29.700 -0.133 0.000 0.746 270 E HN 0.671 nan 8.360 nan 0.000 0.450 271 E N -0.387 120.030 120.200 0.362 0.000 2.204 271 E HA -0.156 4.193 4.350 -0.000 0.000 0.194 271 E C 1.760 178.685 176.600 0.542 0.000 0.989 271 E CA 0.570 57.271 56.400 0.502 0.000 0.824 271 E CB -0.197 29.779 29.700 0.459 0.000 0.756 271 E HN 0.193 nan 8.360 nan 0.000 0.477 272 F N 2.162 122.214 119.950 0.169 0.000 2.146 272 F HA -0.185 4.342 4.527 -0.001 0.000 0.298 272 F C 2.627 178.380 175.800 -0.080 0.000 1.096 272 F CA 1.805 59.682 58.000 -0.204 0.000 1.275 272 F CB -0.688 38.052 39.000 -0.433 0.000 1.008 272 F HN -0.019 nan 8.300 nan 0.000 0.480 273 T N -1.008 113.453 114.554 -0.154 0.000 2.746 273 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 273 T C 2.085 176.627 174.700 -0.263 0.000 1.039 273 T CA 1.951 63.873 62.100 -0.297 0.000 1.142 273 T CB -0.708 68.011 68.868 -0.249 0.000 0.866 273 T HN 0.470 nan 8.240 nan 0.000 0.444 274 H N -0.587 118.531 119.070 0.079 0.000 2.421 274 H HA 0.011 4.567 4.556 -0.000 0.000 0.298 274 H C 2.031 177.395 175.328 0.061 0.000 1.087 274 H CA 1.427 57.522 56.048 0.078 0.000 1.330 274 H CB -0.652 29.195 29.762 0.141 0.000 1.388 274 H HN 0.564 nan 8.280 nan 0.000 0.526 275 F N 1.738 121.699 119.950 0.018 0.000 2.102 275 F HA -0.186 4.341 4.527 -0.001 0.000 0.298 275 F C 2.282 177.973 175.800 -0.182 0.000 1.105 275 F CA 1.018 58.981 58.000 -0.061 0.000 1.239 275 F CB -0.519 38.376 39.000 -0.175 0.000 0.991 275 F HN -0.051 nan 8.300 nan 0.000 0.474 276 L N 0.226 121.311 121.223 -0.229 0.000 1.989 276 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 276 L C 2.560 179.297 176.870 -0.222 0.000 1.071 276 L CA 1.804 56.462 54.840 -0.305 0.000 0.749 276 L CB -0.993 40.839 42.059 -0.378 0.000 0.890 276 L HN 0.194 nan 8.230 nan 0.000 0.431 277 E N -0.021 120.079 120.200 -0.166 0.000 2.136 277 E HA -0.295 4.054 4.350 -0.000 0.000 0.208 277 E C 2.132 178.679 176.600 -0.088 0.000 1.035 277 E CA 1.745 58.087 56.400 -0.097 0.000 0.838 277 E CB -0.002 29.681 29.700 -0.030 0.000 0.748 277 E HN 0.401 nan 8.360 nan 0.000 0.459 278 E N 0.224 120.357 120.200 -0.112 0.000 2.085 278 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 278 E C 2.309 178.817 176.600 -0.154 0.000 0.994 278 E CA 0.707 57.029 56.400 -0.129 0.000 0.801 278 E CB -0.277 29.330 29.700 -0.156 0.000 0.743 278 E HN 0.351 nan 8.360 nan 0.000 0.453 279 L N 0.704 121.796 121.223 -0.220 0.000 2.083 279 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 279 L C 2.682 179.549 176.870 -0.006 0.000 1.083 279 L CA 1.740 56.517 54.840 -0.105 0.000 0.752 279 L CB -0.789 41.184 42.059 -0.143 0.000 0.899 279 L HN 0.208 nan 8.230 nan 0.000 0.433 280 T N -3.335 111.192 114.554 -0.045 0.000 2.995 280 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 280 T C 1.781 176.467 174.700 -0.024 0.000 1.091 280 T CA 0.788 62.877 62.100 -0.018 0.000 1.128 280 T CB -0.082 68.761 68.868 -0.041 0.000 0.891 280 T HN 0.247 nan 8.240 nan 0.000 0.492 281 K N 0.614 120.987 120.400 -0.046 0.000 2.186 281 K HA 0.139 4.459 4.320 -0.000 0.000 0.202 281 K C 2.679 179.225 176.600 -0.090 0.000 1.052 281 K CA 0.741 56.993 56.287 -0.058 0.000 0.965 281 K CB 0.004 32.472 32.500 -0.054 0.000 0.746 281 K HN 0.404 nan 8.250 nan 0.000 0.457 282 Q N -0.869 118.867 119.800 -0.106 0.000 2.212 282 Q HA 0.012 4.352 4.340 -0.000 0.000 0.199 282 Q C -0.286 175.448 176.000 -0.445 0.000 0.950 282 Q CA 0.907 56.566 55.803 -0.239 0.000 0.863 282 Q CB 0.375 28.995 28.738 -0.197 0.000 0.944 282 Q HN 0.174 nan 8.270 nan 0.000 0.465 283 Y N -0.695 119.563 120.300 -0.070 0.000 2.545 283 Y HA 0.277 4.827 4.550 -0.001 0.000 0.348 283 Y C -2.125 173.747 175.900 -0.046 0.000 1.002 283 Y CA -2.921 55.142 58.100 -0.062 0.000 1.039 283 Y CB 1.499 39.910 38.460 -0.080 0.000 1.271 283 Y HN -0.101 nan 8.280 nan 0.000 0.467 284 P HA 0.156 nan 4.420 nan 0.000 0.225 284 P C -0.444 176.897 177.300 0.068 0.000 1.768 284 P CA 0.440 63.578 63.100 0.065 0.000 0.943 284 P CB -0.666 31.062 31.700 0.046 0.000 1.936 285 I N 1.482 122.098 120.570 0.078 0.000 2.421 285 I HA -0.023 4.146 4.170 -0.000 0.000 0.291 285 I C 1.665 177.799 176.117 0.028 0.000 1.089 285 I CA -0.086 61.250 61.300 0.061 0.000 1.354 285 I CB 1.049 39.093 38.000 0.073 0.000 1.413 285 I HN 0.005 nan 8.210 nan 0.000 0.513 286 V N 1.622 121.547 119.914 0.019 0.000 3.578 286 V HA 0.311 4.431 4.120 -0.000 0.000 0.290 286 V C 0.472 176.558 176.094 -0.012 0.000 1.376 286 V CA 0.006 62.304 62.300 -0.003 0.000 1.083 286 V CB 0.340 32.158 31.823 -0.007 0.000 0.911 286 V HN 0.617 nan 8.190 nan 0.000 0.433 287 S N 0.207 115.906 115.700 -0.000 0.000 2.603 287 S HA 0.777 5.247 4.470 -0.000 0.000 0.274 287 S C -1.211 173.390 174.600 0.002 0.000 1.168 287 S CA -0.480 57.715 58.200 -0.007 0.000 0.963 287 S CB 1.546 64.743 63.200 -0.005 0.000 1.078 287 S HN 0.357 nan 8.310 nan 0.000 0.477 288 I N 3.549 124.114 120.570 -0.008 0.000 2.468 288 I HA 0.413 4.583 4.170 -0.000 0.000 0.285 288 I C -0.222 175.902 176.117 0.010 0.000 1.039 288 I CA -0.469 60.828 61.300 -0.004 0.000 1.074 288 I CB 1.874 39.857 38.000 -0.028 0.000 1.228 288 I HN 0.595 nan 8.210 nan 0.000 0.436 289 E N 6.055 126.263 120.200 0.013 0.000 2.191 289 E HA 0.164 4.514 4.350 -0.000 0.000 0.278 289 E C -0.771 175.858 176.600 0.050 0.000 0.972 289 E CA -0.435 55.980 56.400 0.025 0.000 0.804 289 E CB 0.918 30.624 29.700 0.011 0.000 1.110 289 E HN 0.510 nan 8.360 nan 0.000 0.394 290 D N 3.092 123.551 120.400 0.098 0.000 2.697 290 D HA -0.164 4.476 4.640 -0.000 0.000 0.235 290 D C 0.689 177.071 176.300 0.136 0.000 1.167 290 D CA 1.078 55.179 54.000 0.168 0.000 0.656 290 D CB -1.123 39.712 40.800 0.058 0.000 1.025 290 D HN 0.733 nan 8.370 nan 0.000 0.419 291 G N -0.960 107.923 108.800 0.138 0.000 2.679 291 G HA2 0.250 4.210 3.960 -0.000 0.000 0.212 291 G HA3 0.250 4.210 3.960 -0.000 0.000 0.212 291 G C 0.705 175.523 174.900 -0.137 0.000 1.137 291 G CA 0.319 45.420 45.100 0.002 0.000 0.787 291 G HN 0.396 nan 8.290 nan 0.000 0.534 292 L N -1.685 119.297 121.223 -0.402 0.000 2.479 292 L HA 0.322 4.662 4.340 -0.000 0.000 0.255 292 L C -1.001 175.729 176.870 -0.233 0.000 1.026 292 L CA -1.237 53.274 54.840 -0.549 0.000 0.842 292 L CB 2.134 43.581 42.059 -1.020 0.000 1.444 292 L HN -0.113 nan 8.230 nan 0.000 0.409 293 D N -0.052 120.268 120.400 -0.133 0.000 2.449 293 D HA -0.012 4.628 4.640 -0.000 0.000 0.236 293 D C 0.669 177.016 176.300 0.077 0.000 1.149 293 D CA 0.243 54.128 54.000 -0.191 0.000 0.878 293 D CB 1.013 41.334 40.800 -0.798 0.000 1.198 293 D HN 0.600 nan 8.370 nan 0.000 0.446 294 E N 0.411 120.691 120.200 0.133 0.000 2.418 294 E HA -0.096 4.254 4.350 -0.000 0.000 0.197 294 E C 1.418 178.183 176.600 0.276 0.000 1.026 294 E CA 0.745 57.289 56.400 0.241 0.000 0.862 294 E CB -0.110 29.658 29.700 0.114 0.000 0.799 294 E HN 0.310 nan 8.360 nan 0.000 0.518 295 S N -0.127 115.673 115.700 0.166 0.000 2.486 295 S HA -0.046 4.424 4.470 -0.000 0.000 0.220 295 S C 1.040 175.778 174.600 0.229 0.000 1.011 295 S CA 0.100 58.380 58.200 0.133 0.000 0.921 295 S CB -0.123 63.126 63.200 0.082 0.000 0.785 295 S HN 0.100 nan 8.310 nan 0.000 0.517 296 D N 0.799 121.332 120.400 0.222 0.000 2.767 296 D HA 0.097 4.737 4.640 -0.000 0.000 0.231 296 D C 0.012 176.566 176.300 0.423 0.000 1.105 296 D CA -0.432 53.701 54.000 0.222 0.000 1.024 296 D CB -0.685 40.118 40.800 0.005 0.000 1.123 296 D HN 0.368 nan 8.370 nan 0.000 0.470 297 W N 0.747 122.156 121.300 0.180 0.000 2.381 297 W HA -0.065 4.595 4.660 -0.000 0.000 0.301 297 W C 1.824 178.461 176.519 0.198 0.000 1.205 297 W CA 0.468 57.941 57.345 0.213 0.000 1.285 297 W CB -0.199 29.343 29.460 0.136 0.000 1.133 297 W HN 0.246 nan 8.180 nan 0.000 0.521 298 D N -1.155 119.461 120.400 0.360 0.000 2.178 298 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 298 D C 2.369 178.797 176.300 0.212 0.000 0.980 298 D CA 1.780 55.928 54.000 0.247 0.000 0.842 298 D CB -0.944 39.971 40.800 0.192 0.000 0.948 298 D HN 0.220 nan 8.370 nan 0.000 0.472 299 G N -0.206 108.710 108.800 0.193 0.000 2.402 299 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 299 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 299 G C 1.456 176.407 174.900 0.085 0.000 1.162 299 G CA 0.083 45.258 45.100 0.126 0.000 0.777 299 G HN 0.155 nan 8.290 nan 0.000 0.539 300 F N 1.993 121.975 119.950 0.053 0.000 2.126 300 F HA -0.002 4.525 4.527 -0.000 0.000 0.299 300 F C 3.033 178.799 175.800 -0.056 0.000 1.096 300 F CA 0.820 58.786 58.000 -0.056 0.000 1.255 300 F CB -0.521 38.360 39.000 -0.197 0.000 0.997 300 F HN 0.243 nan 8.300 nan 0.000 0.479 301 A N -0.824 122.106 122.820 0.183 0.000 1.892 301 A HA -0.318 4.002 4.320 -0.000 0.000 0.218 301 A C 2.121 179.779 177.584 0.123 0.000 1.188 301 A CA 2.015 54.124 52.037 0.120 0.000 0.631 301 A CB -1.588 17.496 19.000 0.141 0.000 0.822 301 A HN 0.493 nan 8.150 nan 0.000 0.447 302 Y N 0.063 120.386 120.300 0.039 0.000 2.114 302 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 302 Y C 2.642 178.522 175.900 -0.033 0.000 1.143 302 Y CA 2.406 60.513 58.100 0.011 0.000 1.135 302 Y CB -0.612 37.858 38.460 0.016 0.000 0.980 302 Y HN 0.493 nan 8.280 nan 0.000 0.499 303 Q N -0.763 118.997 119.800 -0.065 0.000 2.096 303 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 303 Q C 1.995 177.905 176.000 -0.150 0.000 0.982 303 Q CA 2.644 58.347 55.803 -0.166 0.000 0.850 303 Q CB -0.204 28.470 28.738 -0.107 0.000 0.901 303 Q HN 0.508 nan 8.270 nan 0.000 0.422 304 T N 0.923 115.441 114.554 -0.060 0.000 2.788 304 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 304 T C 1.635 176.267 174.700 -0.113 0.000 1.044 304 T CA 1.074 63.131 62.100 -0.072 0.000 1.139 304 T CB -0.035 68.806 68.868 -0.046 0.000 0.867 304 T HN 0.157 nan 8.240 nan 0.000 0.454 305 K N 0.882 121.200 120.400 -0.136 0.000 2.002 305 K HA 0.004 4.323 4.320 -0.000 0.000 0.209 305 K C 2.405 178.882 176.600 -0.206 0.000 1.048 305 K CA 0.858 57.053 56.287 -0.154 0.000 0.930 305 K CB -0.990 31.418 32.500 -0.153 0.000 0.714 305 K HN 0.242 nan 8.250 nan 0.000 0.438 306 V N 1.242 120.950 119.914 -0.344 0.000 2.358 306 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 306 V C 2.249 178.226 176.094 -0.195 0.000 1.047 306 V CA 1.508 63.619 62.300 -0.315 0.000 1.035 306 V CB -0.230 31.282 31.823 -0.518 0.000 0.658 306 V HN 0.185 nan 8.190 nan 0.000 0.452 307 L N -0.541 120.570 121.223 -0.188 0.000 2.575 307 L HA 0.290 4.630 4.340 -0.000 0.000 0.228 307 L C 2.485 179.288 176.870 -0.111 0.000 1.075 307 L CA 0.799 55.558 54.840 -0.136 0.000 0.867 307 L CB -0.719 41.256 42.059 -0.140 0.000 1.097 307 L HN 0.394 nan 8.230 nan 0.000 0.485 308 G N 0.238 108.969 108.800 -0.116 0.000 2.485 308 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.221 308 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.221 308 G C 1.053 175.893 174.900 -0.100 0.000 1.115 308 G CA 1.024 46.057 45.100 -0.111 0.000 0.751 308 G HN 0.364 nan 8.290 nan 0.000 0.567 309 D N 0.149 120.499 120.400 -0.084 0.000 2.305 309 D HA 0.016 4.656 4.640 -0.000 0.000 0.206 309 D C 2.063 178.325 176.300 -0.063 0.000 0.974 309 D CA 0.733 54.692 54.000 -0.069 0.000 0.871 309 D CB 0.165 40.931 40.800 -0.056 0.000 0.947 309 D HN 0.422 nan 8.370 nan 0.000 0.516 310 K N -0.298 120.063 120.400 -0.066 0.000 2.350 310 K HA 0.237 4.557 4.320 -0.000 0.000 0.196 310 K C 0.483 177.048 176.600 -0.058 0.000 1.084 310 K CA 0.193 56.447 56.287 -0.056 0.000 0.967 310 K CB 1.467 33.935 32.500 -0.053 0.000 0.950 310 K HN -0.084 nan 8.250 nan 0.000 0.512 311 I N 1.205 121.734 120.570 -0.068 0.000 2.608 311 I HA 0.111 4.281 4.170 -0.000 0.000 0.295 311 I C -0.868 175.205 176.117 -0.074 0.000 1.049 311 I CA -0.726 60.536 61.300 -0.064 0.000 1.063 311 I CB 2.325 40.287 38.000 -0.064 0.000 1.248 311 I HN -0.006 nan 8.210 nan 0.000 0.424 312 Q N 5.593 125.355 119.800 -0.064 0.000 2.304 312 Q HA 0.462 4.802 4.340 -0.000 0.000 0.260 312 Q C -1.514 174.448 176.000 -0.064 0.000 0.965 312 Q CA -0.104 55.655 55.803 -0.073 0.000 0.898 312 Q CB 0.706 29.409 28.738 -0.058 0.000 1.196 312 Q HN 0.563 nan 8.270 nan 0.000 0.402 313 L N 5.254 126.427 121.223 -0.083 0.000 2.366 313 L HA 0.384 4.723 4.340 -0.000 0.000 0.266 313 L C -1.044 175.794 176.870 -0.054 0.000 1.010 313 L CA -0.875 53.933 54.840 -0.054 0.000 0.879 313 L CB 1.502 43.526 42.059 -0.057 0.000 1.228 313 L HN 0.429 nan 8.230 nan 0.000 0.439 314 V N 1.801 121.705 119.914 -0.017 0.000 2.406 314 V HA 0.396 4.516 4.120 -0.000 0.000 0.272 314 V C 0.916 177.001 176.094 -0.015 0.000 1.043 314 V CA -0.497 61.804 62.300 0.002 0.000 0.915 314 V CB 1.296 33.126 31.823 0.012 0.000 0.988 314 V HN 0.784 nan 8.190 nan 0.000 0.466 315 G N 2.437 111.239 108.800 0.002 0.000 2.338 315 G HA2 0.392 4.352 3.960 -0.000 0.000 0.295 315 G HA3 0.392 4.352 3.960 -0.000 0.000 0.295 315 G C 0.013 174.941 174.900 0.047 0.000 1.132 315 G CA -0.073 44.948 45.100 -0.131 0.000 0.922 315 G HN 0.790 nan 8.290 nan 0.000 0.427 316 D N 1.063 121.455 120.400 -0.013 0.000 3.013 316 D HA -0.049 4.591 4.640 -0.000 0.000 0.256 316 D C 1.520 177.833 176.300 0.022 0.000 1.573 316 D CA 0.136 54.160 54.000 0.039 0.000 1.197 316 D CB 0.020 40.840 40.800 0.033 0.000 1.041 316 D HN 0.215 nan 8.370 nan 0.000 0.304 317 D N -0.092 120.309 120.400 0.002 0.000 2.149 317 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 317 D C 2.262 178.548 176.300 -0.024 0.000 0.990 317 D CA 0.592 54.595 54.000 0.005 0.000 0.839 317 D CB -0.047 40.756 40.800 0.005 0.000 0.948 317 D HN 0.155 nan 8.370 nan 0.000 0.460 318 L N -0.015 121.130 121.223 -0.131 0.000 1.997 318 L HA -0.242 4.098 4.340 -0.000 0.000 0.216 318 L C 1.816 178.487 176.870 -0.331 0.000 1.074 318 L CA 1.871 56.503 54.840 -0.347 0.000 0.763 318 L CB -0.566 40.974 42.059 -0.865 0.000 0.890 318 L HN -0.026 nan 8.230 nan 0.000 0.434 319 F N -1.300 118.667 119.950 0.029 0.000 2.694 319 F HA 0.239 4.765 4.527 -0.000 0.000 0.292 319 F C 1.417 177.243 175.800 0.044 0.000 1.121 319 F CA 0.379 58.407 58.000 0.047 0.000 1.352 319 F CB -0.668 38.342 39.000 0.017 0.000 1.107 319 F HN -0.068 nan 8.300 nan 0.000 0.597 320 V N -0.277 119.750 119.914 0.189 0.000 5.257 320 V HA -0.376 3.743 4.120 -0.000 0.000 0.265 320 V C 0.343 176.511 176.094 0.123 0.000 0.646 320 V CA 0.631 63.008 62.300 0.128 0.000 0.650 320 V CB -3.246 28.631 31.823 0.090 0.000 0.424 320 V HN 0.594 nan 8.190 nan 0.000 0.862 321 T N -1.587 113.048 114.554 0.135 0.000 4.040 321 T HA -0.265 4.085 4.350 -0.000 0.000 0.341 321 T C 0.196 174.933 174.700 0.062 0.000 0.758 321 T CA 1.528 63.678 62.100 0.084 0.000 1.893 321 T CB -1.683 67.230 68.868 0.075 0.000 1.886 321 T HN 1.469 nan 8.240 nan 0.000 0.833 322 N N 1.305 120.052 118.700 0.079 0.000 2.511 322 N HA 0.293 5.033 4.740 -0.000 0.000 0.249 322 N C 1.202 176.727 175.510 0.026 0.000 0.971 322 N CA 0.177 53.263 53.050 0.060 0.000 0.938 322 N CB 1.576 40.117 38.487 0.090 0.000 1.131 322 N HN 0.362 nan 8.380 nan 0.000 0.505 323 T N 1.185 115.733 114.554 -0.011 0.000 2.915 323 T HA -0.087 4.263 4.350 -0.000 0.000 0.269 323 T C 1.395 176.075 174.700 -0.034 0.000 1.071 323 T CA 1.090 63.157 62.100 -0.054 0.000 1.132 323 T CB 0.099 68.936 68.868 -0.052 0.000 0.878 323 T HN 0.432 nan 8.240 nan 0.000 0.479 324 K N 0.950 121.353 120.400 0.005 0.000 2.057 324 K HA 0.120 4.440 4.320 -0.000 0.000 0.206 324 K C 2.190 178.834 176.600 0.074 0.000 1.050 324 K CA 1.413 57.714 56.287 0.024 0.000 0.935 324 K CB -0.361 32.150 32.500 0.019 0.000 0.715 324 K HN 0.399 nan 8.250 nan 0.000 0.439 325 I N 0.960 121.608 120.570 0.129 0.000 2.353 325 I HA -0.225 3.944 4.170 -0.000 0.000 0.248 325 I C 2.332 178.643 176.117 0.323 0.000 1.119 325 I CA 0.775 62.254 61.300 0.299 0.000 1.417 325 I CB -0.207 38.023 38.000 0.383 0.000 1.078 325 I HN 0.153 nan 8.210 nan 0.000 0.421 326 L N 1.259 122.482 121.223 -0.001 0.000 1.994 326 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 326 L C 2.710 179.419 176.870 -0.268 0.000 1.071 326 L CA 1.821 56.398 54.840 -0.437 0.000 0.745 326 L CB -0.378 41.367 42.059 -0.524 0.000 0.892 326 L HN 0.262 nan 8.230 nan 0.000 0.431 327 K N -0.088 120.227 120.400 -0.140 0.000 2.001 327 K HA -0.312 4.008 4.320 -0.000 0.000 0.214 327 K C 1.974 178.573 176.600 -0.000 0.000 1.050 327 K CA 2.136 58.367 56.287 -0.094 0.000 0.934 327 K CB -0.130 32.340 32.500 -0.050 0.000 0.718 327 K HN 0.106 nan 8.250 nan 0.000 0.443 328 E N -0.192 120.079 120.200 0.119 0.000 2.097 328 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 328 E C 1.789 178.609 176.600 0.366 0.000 1.000 328 E CA 1.724 58.284 56.400 0.267 0.000 0.804 328 E CB -0.643 29.247 29.700 0.316 0.000 0.740 328 E HN 0.528 nan 8.360 nan 0.000 0.454 329 G N -0.030 108.958 108.800 0.313 0.000 2.422 329 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 329 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 329 G C 1.710 176.590 174.900 -0.033 0.000 1.140 329 G CA 0.676 45.771 45.100 -0.008 0.000 0.775 329 G HN 0.294 nan 8.290 nan 0.000 0.545 330 I N 0.294 120.798 120.570 -0.110 0.000 2.202 330 I HA -0.115 4.055 4.170 -0.000 0.000 0.242 330 I C 2.732 178.844 176.117 -0.009 0.000 1.091 330 I CA 1.195 62.405 61.300 -0.149 0.000 1.368 330 I CB -0.107 37.672 38.000 -0.368 0.000 1.058 330 I HN 0.191 nan 8.210 nan 0.000 0.410 331 E N 0.701 120.905 120.200 0.007 0.000 2.150 331 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 331 E C 2.371 179.013 176.600 0.069 0.000 0.985 331 E CA 1.470 57.894 56.400 0.040 0.000 0.814 331 E CB -0.084 29.647 29.700 0.051 0.000 0.752 331 E HN 0.451 nan 8.360 nan 0.000 0.466 332 K N 0.276 120.730 120.400 0.091 0.000 2.418 332 K HA 0.125 4.445 4.320 -0.000 0.000 0.195 332 K C 1.264 177.891 176.600 0.044 0.000 1.035 332 K CA 0.804 57.150 56.287 0.099 0.000 1.003 332 K CB -0.532 32.082 32.500 0.189 0.000 0.793 332 K HN 0.292 nan 8.250 nan 0.000 0.494 333 G N 0.688 109.508 108.800 0.032 0.000 2.248 333 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.263 333 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.263 333 G C -0.220 174.665 174.900 -0.024 0.000 1.082 333 G CA 0.040 45.159 45.100 0.032 0.000 0.863 333 G HN 0.345 nan 8.290 nan 0.000 0.495 334 I N 0.545 121.067 120.570 -0.081 0.000 2.339 334 I HA 0.691 4.860 4.170 -0.000 0.000 0.290 334 I C 1.108 177.163 176.117 -0.104 0.000 0.994 334 I CA 0.005 61.161 61.300 -0.239 0.000 1.191 334 I CB 0.160 37.737 38.000 -0.705 0.000 1.343 334 I HN 1.634 nan 8.210 nan 0.000 0.458 335 A N 6.296 129.007 122.820 -0.182 0.000 6.890 335 A HA -0.255 4.065 4.320 -0.000 0.000 0.242 335 A C 0.509 177.830 177.584 -0.438 0.000 2.184 335 A CA 1.180 53.095 52.037 -0.204 0.000 0.705 335 A CB -1.042 17.848 19.000 -0.184 0.000 0.983 335 A HN 1.070 nan 8.150 nan 0.000 0.384 336 N N -1.227 117.141 118.700 -0.554 0.000 2.143 336 N HA 0.478 5.218 4.740 -0.000 0.000 0.229 336 N C -0.175 174.901 175.510 -0.723 0.000 1.294 336 N CA 0.973 53.446 53.050 -0.961 0.000 0.883 336 N CB 1.039 39.212 38.487 -0.524 0.000 1.148 336 N HN 1.440 nan 8.380 nan 0.000 0.511 337 S N -0.346 115.172 115.700 -0.304 0.000 2.596 337 S HA 0.699 5.169 4.470 -0.000 0.000 0.270 337 S C -2.138 172.561 174.600 0.166 0.000 1.155 337 S CA -0.816 57.371 58.200 -0.021 0.000 0.827 337 S CB 1.040 64.211 63.200 -0.050 0.000 1.130 337 S HN 0.232 nan 8.310 nan 0.000 0.467 338 I N 2.557 123.210 120.570 0.138 0.000 2.644 338 I HA 0.497 4.667 4.170 -0.000 0.000 0.291 338 I C -1.831 174.339 176.117 0.089 0.000 1.180 338 I CA -0.940 60.462 61.300 0.170 0.000 1.040 338 I CB 1.496 39.548 38.000 0.087 0.000 1.255 338 I HN 0.630 nan 8.210 nan 0.000 0.422 339 L N 8.045 129.327 121.223 0.098 0.000 2.360 339 L HA 0.376 4.716 4.340 -0.000 0.000 0.276 339 L C -0.454 176.441 176.870 0.043 0.000 1.121 339 L CA 0.091 54.962 54.840 0.052 0.000 0.845 339 L CB 0.710 42.803 42.059 0.057 0.000 1.143 339 L HN 0.329 nan 8.230 nan 0.000 0.452 340 I N 5.573 126.143 120.570 0.001 0.000 2.307 340 I HA 0.228 4.398 4.170 -0.000 0.000 0.289 340 I C -0.008 176.081 176.117 -0.046 0.000 1.021 340 I CA -0.382 60.910 61.300 -0.014 0.000 1.224 340 I CB 0.679 38.656 38.000 -0.039 0.000 1.376 340 I HN 0.532 nan 8.210 nan 0.000 0.470 341 K N 6.885 127.289 120.400 0.006 0.000 2.464 341 K HA 0.233 4.553 4.320 -0.000 0.000 0.252 341 K C 0.834 177.520 176.600 0.143 0.000 1.000 341 K CA -0.575 55.725 56.287 0.022 0.000 0.951 341 K CB 1.052 33.591 32.500 0.065 0.000 1.183 341 K HN 0.395 nan 8.250 nan 0.000 0.445 342 F N 2.138 122.102 119.950 0.023 0.000 2.307 342 F HA -0.204 4.322 4.527 -0.000 0.000 0.301 342 F C 1.414 177.224 175.800 0.017 0.000 1.076 342 F CA 0.898 58.908 58.000 0.017 0.000 1.383 342 F CB -1.130 37.878 39.000 0.013 0.000 1.055 342 F HN 0.446 nan 8.300 nan 0.000 0.526 343 N N 1.119 120.071 118.700 0.420 0.000 2.457 343 N HA -0.173 4.567 4.740 -0.000 0.000 0.180 343 N C 1.337 176.912 175.510 0.107 0.000 1.050 343 N CA 0.926 54.075 53.050 0.164 0.000 0.906 343 N CB -0.884 37.682 38.487 0.131 0.000 0.968 343 N HN 0.583 nan 8.380 nan 0.000 0.445 344 Q N -0.676 119.195 119.800 0.119 0.000 2.369 344 Q HA 0.051 4.391 4.340 -0.000 0.000 0.206 344 Q C 1.144 177.186 176.000 0.071 0.000 0.963 344 Q CA 0.662 56.515 55.803 0.084 0.000 0.894 344 Q CB 0.140 28.928 28.738 0.084 0.000 0.965 344 Q HN 0.381 nan 8.270 nan 0.000 0.475 345 I N -2.147 118.471 120.570 0.080 0.000 3.443 345 I HA 0.208 4.377 4.170 -0.000 0.000 0.277 345 I C 1.147 177.289 176.117 0.042 0.000 1.169 345 I CA 1.533 62.868 61.300 0.058 0.000 1.419 345 I CB 0.855 38.891 38.000 0.061 0.000 1.331 345 I HN 0.151 nan 8.210 nan 0.000 0.458 346 G N 0.500 109.324 108.800 0.039 0.000 2.184 346 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.206 346 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.206 346 G C 0.291 175.176 174.900 -0.026 0.000 0.995 346 G CA 0.306 45.407 45.100 0.002 0.000 0.651 346 G HN 0.971 nan 8.290 nan 0.000 0.511 347 S N -1.219 114.473 115.700 -0.012 0.000 2.579 347 S HA 0.695 5.165 4.470 -0.000 0.000 0.272 347 S C 0.558 175.157 174.600 -0.002 0.000 1.141 347 S CA -0.000 58.185 58.200 -0.024 0.000 0.843 347 S CB 1.891 65.088 63.200 -0.005 0.000 1.122 347 S HN 1.207 nan 8.310 nan 0.000 0.468 348 L N 1.973 123.190 121.223 -0.011 0.000 2.056 348 L HA 0.090 4.429 4.340 -0.000 0.000 0.207 348 L C 2.312 179.199 176.870 0.028 0.000 1.078 348 L CA 2.427 57.284 54.840 0.029 0.000 0.749 348 L CB -1.362 40.709 42.059 0.019 0.000 0.901 348 L HN 0.957 nan 8.230 nan 0.000 0.433 349 T N -0.319 114.241 114.554 0.010 0.000 2.684 349 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 349 T C 1.678 176.383 174.700 0.008 0.000 1.036 349 T CA 1.978 64.080 62.100 0.004 0.000 1.148 349 T CB -0.297 68.570 68.868 -0.000 0.000 0.863 349 T HN 0.480 nan 8.240 nan 0.000 0.436 350 E N 0.425 120.634 120.200 0.014 0.000 2.153 350 E HA -0.092 4.257 4.350 -0.000 0.000 0.194 350 E C 2.433 179.048 176.600 0.025 0.000 0.988 350 E CA 1.293 57.702 56.400 0.015 0.000 0.811 350 E CB -0.226 29.485 29.700 0.018 0.000 0.746 350 E HN 0.406 nan 8.360 nan 0.000 0.466 351 T N 1.441 116.025 114.554 0.050 0.000 2.708 351 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 351 T C 1.931 176.652 174.700 0.036 0.000 1.037 351 T CA 0.824 62.966 62.100 0.070 0.000 1.146 351 T CB -0.182 68.776 68.868 0.151 0.000 0.865 351 T HN 0.090 nan 8.240 nan 0.000 0.435 352 L N 0.790 122.029 121.223 0.027 0.000 2.046 352 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 352 L C 3.104 179.967 176.870 -0.011 0.000 1.077 352 L CA 1.237 56.081 54.840 0.006 0.000 0.747 352 L CB -0.780 41.277 42.059 -0.004 0.000 0.896 352 L HN 0.247 nan 8.230 nan 0.000 0.432 353 A N 0.215 123.028 122.820 -0.012 0.000 1.892 353 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 353 A C 2.537 180.098 177.584 -0.038 0.000 1.188 353 A CA 2.124 54.147 52.037 -0.025 0.000 0.631 353 A CB -0.818 18.170 19.000 -0.021 0.000 0.822 353 A HN 0.434 nan 8.150 nan 0.000 0.447 354 A N -0.199 122.602 122.820 -0.032 0.000 1.877 354 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 354 A C 2.145 179.690 177.584 -0.064 0.000 1.186 354 A CA 1.552 53.557 52.037 -0.053 0.000 0.620 354 A CB -0.651 18.331 19.000 -0.031 0.000 0.822 354 A HN 0.511 nan 8.150 nan 0.000 0.443 355 I N -0.427 120.120 120.570 -0.039 0.000 2.208 355 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 355 I C 2.575 178.664 176.117 -0.047 0.000 1.097 355 I CA 2.059 63.337 61.300 -0.037 0.000 1.363 355 I CB -0.251 37.738 38.000 -0.019 0.000 1.051 355 I HN 0.434 nan 8.210 nan 0.000 0.413 356 K N 1.099 121.472 120.400 -0.046 0.000 2.057 356 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 356 K C 2.313 178.871 176.600 -0.070 0.000 1.049 356 K CA 1.511 57.768 56.287 -0.049 0.000 0.931 356 K CB -0.144 32.331 32.500 -0.042 0.000 0.714 356 K HN 0.167 nan 8.250 nan 0.000 0.440 357 M N 0.487 120.033 119.600 -0.091 0.000 2.073 357 M HA -0.230 4.250 4.480 -0.000 0.000 0.258 357 M C 2.081 178.272 176.300 -0.182 0.000 1.070 357 M CA 2.098 57.317 55.300 -0.135 0.000 1.103 357 M CB -0.275 32.233 32.600 -0.153 0.000 1.321 357 M HN 0.318 nan 8.290 nan 0.000 0.405 358 A N 0.388 123.102 122.820 -0.177 0.000 1.859 358 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 358 A C 2.024 179.574 177.584 -0.057 0.000 1.198 358 A CA 2.403 54.347 52.037 -0.155 0.000 0.629 358 A CB -0.859 18.101 19.000 -0.068 0.000 0.830 358 A HN 0.519 nan 8.150 nan 0.000 0.446 359 K N -0.172 120.205 120.400 -0.038 0.000 2.015 359 K HA -0.199 4.121 4.320 -0.000 0.000 0.216 359 K C 1.567 178.154 176.600 -0.022 0.000 1.052 359 K CA 1.995 58.271 56.287 -0.018 0.000 0.937 359 K CB -0.413 32.070 32.500 -0.028 0.000 0.719 359 K HN 0.468 nan 8.250 nan 0.000 0.446 360 D N -0.624 119.748 120.400 -0.046 0.000 2.271 360 D HA -0.161 4.479 4.640 -0.000 0.000 0.207 360 D C 1.104 177.378 176.300 -0.044 0.000 0.983 360 D CA 1.402 55.373 54.000 -0.047 0.000 0.878 360 D CB -0.085 40.679 40.800 -0.061 0.000 0.920 360 D HN 0.354 nan 8.370 nan 0.000 0.479 361 A N -0.862 121.925 122.820 -0.055 0.000 2.308 361 A HA 0.492 4.811 4.320 -0.000 0.000 0.217 361 A C 1.777 179.430 177.584 0.115 0.000 1.216 361 A CA 0.758 52.779 52.037 -0.027 0.000 0.864 361 A CB 0.024 18.897 19.000 -0.212 0.000 0.902 361 A HN 0.186 nan 8.150 nan 0.000 0.499 362 G N -1.670 107.183 108.800 0.089 0.000 2.168 362 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.263 362 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.263 362 G C 0.026 175.016 174.900 0.149 0.000 0.977 362 G CA 0.525 45.681 45.100 0.093 0.000 0.659 362 G HN 0.392 nan 8.290 nan 0.000 0.533 363 Y N 1.841 122.102 120.300 -0.067 0.000 2.397 363 Y HA 0.441 4.991 4.550 -0.000 0.000 0.335 363 Y C 1.634 177.496 175.900 -0.063 0.000 1.213 363 Y CA 0.035 58.092 58.100 -0.071 0.000 1.391 363 Y CB 0.648 39.047 38.460 -0.102 0.000 1.293 363 Y HN 0.290 nan 8.280 nan 0.000 0.557 364 T N -0.204 114.377 114.554 0.045 0.000 2.882 364 T HA 0.741 5.091 4.350 -0.000 0.000 0.287 364 T C -0.252 174.466 174.700 0.029 0.000 0.992 364 T CA -0.934 61.175 62.100 0.014 0.000 1.076 364 T CB 1.177 70.029 68.868 -0.027 0.000 0.961 364 T HN 0.767 nan 8.240 nan 0.000 0.490 365 A N 2.898 125.722 122.820 0.008 0.000 2.249 365 A HA 0.622 4.942 4.320 -0.000 0.000 0.314 365 A C -0.180 177.393 177.584 -0.018 0.000 1.290 365 A CA -0.802 51.234 52.037 -0.002 0.000 0.893 365 A CB 0.399 19.391 19.000 -0.013 0.000 1.165 365 A HN 0.829 nan 8.150 nan 0.000 0.530 366 V N 5.287 125.192 119.914 -0.016 0.000 2.333 366 V HA 0.200 4.320 4.120 -0.000 0.000 0.274 366 V C -0.012 176.050 176.094 -0.052 0.000 1.028 366 V CA -0.585 61.695 62.300 -0.033 0.000 0.851 366 V CB 0.914 32.721 31.823 -0.026 0.000 1.000 366 V HN 0.689 nan 8.190 nan 0.000 0.456 367 I N 3.966 124.490 120.570 -0.077 0.000 2.533 367 I HA 0.230 4.400 4.170 -0.000 0.000 0.284 367 I C 0.625 176.656 176.117 -0.143 0.000 1.109 367 I CA 0.883 62.110 61.300 -0.121 0.000 1.412 367 I CB 0.974 38.894 38.000 -0.135 0.000 1.396 367 I HN 0.622 nan 8.210 nan 0.000 0.543 368 S N 6.146 121.758 115.700 -0.146 0.000 2.513 368 S HA 0.427 4.897 4.470 -0.000 0.000 0.299 368 S C -0.096 174.471 174.600 -0.054 0.000 1.087 368 S CA -0.698 57.444 58.200 -0.097 0.000 1.012 368 S CB 0.857 64.056 63.200 -0.001 0.000 1.044 368 S HN 0.762 nan 8.310 nan 0.000 0.485 369 H N 2.396 121.400 119.070 -0.111 0.000 2.598 369 H HA 0.578 5.134 4.556 -0.001 0.000 0.371 369 H C -0.161 175.143 175.328 -0.039 0.000 1.468 369 H CA -0.963 55.034 56.048 -0.085 0.000 1.454 369 H CB 0.391 30.105 29.762 -0.079 0.000 1.579 369 H HN 0.317 nan 8.280 nan 0.000 0.611 370 R N -0.354 120.144 120.500 -0.003 0.000 2.892 370 R HA 0.199 4.539 4.340 -0.000 0.000 0.265 370 R C 1.121 177.238 176.300 -0.304 0.000 1.025 370 R CA -0.821 55.211 56.100 -0.113 0.000 0.982 370 R CB 1.582 31.872 30.300 -0.016 0.000 1.185 370 R HN 0.764 nan 8.270 nan 0.000 0.484 371 S N 0.233 115.791 115.700 -0.237 0.000 2.374 371 S HA -0.119 4.351 4.470 -0.000 0.000 0.227 371 S C 1.099 175.599 174.600 -0.167 0.000 1.037 371 S CA 1.760 59.821 58.200 -0.231 0.000 1.024 371 S CB -0.125 62.979 63.200 -0.160 0.000 0.861 371 S HN 0.721 nan 8.310 nan 0.000 0.456 372 G N 2.062 110.796 108.800 -0.109 0.000 2.428 372 G HA2 0.506 4.466 3.960 -0.000 0.000 0.320 372 G HA3 0.506 4.466 3.960 -0.000 0.000 0.320 372 G C -0.413 174.454 174.900 -0.055 0.000 1.098 372 G CA -0.395 44.660 45.100 -0.075 0.000 0.984 372 G HN 0.031 nan 8.290 nan 0.000 0.444 373 E N 0.452 120.621 120.200 -0.052 0.000 2.303 373 E HA 0.647 4.997 4.350 -0.000 0.000 0.254 373 E C 0.361 176.953 176.600 -0.013 0.000 0.979 373 E CA -0.438 55.949 56.400 -0.022 0.000 0.843 373 E CB 2.133 31.820 29.700 -0.021 0.000 1.245 373 E HN 0.572 nan 8.360 nan 0.000 0.413 374 T N -2.654 111.901 114.554 0.002 0.000 2.773 374 T HA 0.193 4.543 4.350 -0.000 0.000 0.278 374 T C 0.967 175.669 174.700 0.002 0.000 1.011 374 T CA -0.629 61.471 62.100 -0.001 0.000 1.014 374 T CB 0.914 69.782 68.868 0.000 0.000 1.293 374 T HN 0.387 nan 8.240 nan 0.000 0.554 375 E N 0.501 120.702 120.200 0.002 0.000 2.331 375 E HA -0.155 4.195 4.350 -0.000 0.000 0.199 375 E C 0.425 177.029 176.600 0.007 0.000 1.008 375 E CA 0.543 56.945 56.400 0.003 0.000 0.843 375 E CB -0.746 28.957 29.700 0.006 0.000 0.761 375 E HN 0.781 nan 8.360 nan 0.000 0.507 376 D N 0.840 121.249 120.400 0.015 0.000 2.488 376 D HA 0.043 4.683 4.640 -0.000 0.000 0.238 376 D C -0.293 176.025 176.300 0.030 0.000 1.138 376 D CA 0.844 54.860 54.000 0.028 0.000 0.873 376 D CB 0.750 41.574 40.800 0.040 0.000 1.183 376 D HN 0.150 nan 8.370 nan 0.000 0.458 377 A N 3.081 125.921 122.820 0.032 0.000 2.616 377 A HA 0.153 4.473 4.320 -0.000 0.000 0.294 377 A C 1.542 179.152 177.584 0.043 0.000 1.091 377 A CA -0.330 51.716 52.037 0.016 0.000 0.971 377 A CB 0.212 19.212 19.000 0.000 0.000 1.222 377 A HN 0.611 nan 8.150 nan 0.000 0.521 378 T N 1.295 115.904 114.554 0.092 0.000 2.721 378 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 378 T C 1.842 176.613 174.700 0.118 0.000 1.038 378 T CA 2.035 64.221 62.100 0.144 0.000 1.145 378 T CB -0.700 68.310 68.868 0.237 0.000 0.858 378 T HN 0.790 nan 8.240 nan 0.000 0.459 379 I N 0.017 120.609 120.570 0.036 0.000 2.614 379 I HA 0.049 4.219 4.170 -0.000 0.000 0.258 379 I C 2.626 178.704 176.117 -0.065 0.000 1.189 379 I CA 1.036 62.276 61.300 -0.102 0.000 1.462 379 I CB -0.667 37.186 38.000 -0.246 0.000 1.092 379 I HN 0.128 nan 8.210 nan 0.000 0.442 380 A N 2.122 124.919 122.820 -0.039 0.000 1.845 380 A HA -0.235 4.085 4.320 -0.000 0.000 0.215 380 A C 1.826 179.417 177.584 0.012 0.000 1.195 380 A CA 2.351 54.369 52.037 -0.032 0.000 0.616 380 A CB -1.014 17.965 19.000 -0.034 0.000 0.832 380 A HN 0.487 nan 8.150 nan 0.000 0.443 381 D N -0.651 119.789 120.400 0.068 0.000 2.123 381 D HA -0.143 4.496 4.640 -0.000 0.000 0.196 381 D C 1.795 178.171 176.300 0.127 0.000 0.992 381 D CA 1.286 55.373 54.000 0.144 0.000 0.833 381 D CB -0.199 40.703 40.800 0.169 0.000 0.954 381 D HN 0.322 nan 8.370 nan 0.000 0.455 382 L N 0.681 121.957 121.223 0.088 0.000 2.012 382 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 382 L C 2.052 178.946 176.870 0.039 0.000 1.073 382 L CA 1.911 56.792 54.840 0.069 0.000 0.748 382 L CB -0.855 41.228 42.059 0.039 0.000 0.891 382 L HN 0.036 nan 8.230 nan 0.000 0.431 383 A N -1.250 121.571 122.820 0.002 0.000 1.902 383 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 383 A C 2.233 179.831 177.584 0.022 0.000 1.181 383 A CA 2.111 54.142 52.037 -0.009 0.000 0.623 383 A CB -1.092 17.887 19.000 -0.034 0.000 0.818 383 A HN 0.335 nan 8.150 nan 0.000 0.443 384 V N -0.281 119.650 119.914 0.028 0.000 2.307 384 V HA -0.121 3.999 4.120 -0.000 0.000 0.245 384 V C 2.781 178.980 176.094 0.176 0.000 1.045 384 V CA 1.901 64.222 62.300 0.037 0.000 1.024 384 V CB -1.434 30.319 31.823 -0.118 0.000 0.651 384 V HN 0.594 nan 8.190 nan 0.000 0.449 385 G N 0.029 108.958 108.800 0.216 0.000 2.509 385 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 385 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 385 G C 1.478 176.489 174.900 0.186 0.000 1.124 385 G CA 1.395 46.684 45.100 0.315 0.000 0.776 385 G HN 0.599 nan 8.290 nan 0.000 0.547 386 T N -2.953 111.667 114.554 0.109 0.000 3.069 386 T HA 0.511 4.861 4.350 -0.000 0.000 0.252 386 T C 1.445 176.165 174.700 0.033 0.000 1.053 386 T CA 0.814 62.945 62.100 0.051 0.000 0.964 386 T CB 0.200 69.084 68.868 0.026 0.000 1.005 386 T HN 1.167 nan 8.240 nan 0.000 0.532 387 A N 0.761 123.618 122.820 0.061 0.000 2.550 387 A HA -0.085 4.235 4.320 -0.000 0.000 0.298 387 A C 1.912 179.497 177.584 0.001 0.000 1.485 387 A CA 0.935 52.993 52.037 0.034 0.000 0.780 387 A CB -2.151 16.858 19.000 0.015 0.000 1.045 387 A HN 1.289 nan 8.150 nan 0.000 0.423 388 A N -0.762 122.057 122.820 -0.002 0.000 1.908 388 A HA 0.320 4.640 4.320 -0.000 0.000 0.218 388 A C 2.823 180.388 177.584 -0.032 0.000 1.181 388 A CA 2.430 54.456 52.037 -0.018 0.000 0.627 388 A CB -0.608 18.378 19.000 -0.023 0.000 0.818 388 A HN 2.769 nan 8.150 nan 0.000 0.445 389 G N -2.802 105.974 108.800 -0.039 0.000 2.232 389 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.226 389 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.226 389 G C 0.078 174.928 174.900 -0.084 0.000 0.996 389 G CA 0.344 45.403 45.100 -0.069 0.000 0.626 389 G HN 0.726 nan 8.290 nan 0.000 0.509 390 Q N -0.594 119.170 119.800 -0.059 0.000 2.377 390 Q HA 0.766 5.106 4.340 -0.000 0.000 0.279 390 Q C -1.324 174.648 176.000 -0.048 0.000 1.049 390 Q CA -0.705 55.066 55.803 -0.054 0.000 0.825 390 Q CB 3.047 31.753 28.738 -0.052 0.000 1.401 390 Q HN 0.390 nan 8.270 nan 0.000 0.404 391 I N 0.770 121.316 120.570 -0.041 0.000 2.769 391 I HA 0.445 4.615 4.170 -0.000 0.000 0.298 391 I C -1.680 174.383 176.117 -0.090 0.000 1.128 391 I CA -0.596 60.661 61.300 -0.072 0.000 1.031 391 I CB 1.858 39.818 38.000 -0.067 0.000 1.235 391 I HN 0.437 nan 8.210 nan 0.000 0.423 392 K N 4.554 124.852 120.400 -0.170 0.000 2.521 392 K HA 0.358 4.678 4.320 -0.000 0.000 0.248 392 K C -0.637 175.614 176.600 -0.583 0.000 0.978 392 K CA -0.193 55.935 56.287 -0.265 0.000 0.947 392 K CB 1.343 33.723 32.500 -0.200 0.000 1.165 392 K HN 0.661 nan 8.250 nan 0.000 0.445 393 T N 1.706 115.932 114.554 -0.547 0.000 3.332 393 T HA 0.358 4.707 4.350 -0.000 0.000 0.304 393 T C -0.059 174.477 174.700 -0.272 0.000 0.971 393 T CA 0.406 62.149 62.100 -0.594 0.000 0.954 393 T CB 0.133 68.732 68.868 -0.447 0.000 1.175 393 T HN 0.919 nan 8.240 nan 0.000 0.519 394 G N 0.714 109.423 108.800 -0.151 0.000 2.408 394 G HA2 0.122 4.082 3.960 -0.000 0.000 0.682 394 G HA3 0.122 4.082 3.960 -0.000 0.000 0.682 394 G C -0.343 174.646 174.900 0.148 0.000 1.303 394 G CA -0.245 44.946 45.100 0.151 0.000 0.966 394 G HN 0.388 nan 8.290 nan 0.000 0.560 395 S N -1.606 114.134 115.700 0.065 0.000 2.633 395 S HA 0.485 4.955 4.470 -0.000 0.000 0.257 395 S C 1.237 175.725 174.600 -0.186 0.000 1.265 395 S CA 0.517 58.671 58.200 -0.078 0.000 0.980 395 S CB 0.701 63.815 63.200 -0.144 0.000 1.017 395 S HN 1.046 nan 8.310 nan 0.000 0.577 396 M N 2.660 121.904 119.600 -0.594 0.000 3.057 396 M HA 0.324 4.804 4.480 -0.000 0.000 0.246 396 M C -0.343 175.455 176.300 -0.838 0.000 1.289 396 M CA -0.068 54.832 55.300 -0.667 0.000 1.161 396 M CB -1.011 31.200 32.600 -0.648 0.000 1.302 396 M HN 0.537 nan 8.290 nan 0.000 0.483 397 S N -0.432 114.918 115.700 -0.585 0.000 2.607 397 S HA 0.869 5.338 4.470 -0.000 0.000 0.273 397 S C -1.013 173.519 174.600 -0.114 0.000 1.148 397 S CA -0.993 57.026 58.200 -0.301 0.000 0.833 397 S CB 1.573 64.634 63.200 -0.232 0.000 1.130 397 S HN 0.491 nan 8.310 nan 0.000 0.470 398 R N 0.484 120.961 120.500 -0.038 0.000 1.234 398 R HA -0.088 4.252 4.340 -0.000 0.000 0.419 398 R C 0.354 176.651 176.300 -0.005 0.000 1.334 398 R CA 0.518 56.612 56.100 -0.010 0.000 1.106 398 R CB -1.827 28.466 30.300 -0.012 0.000 3.296 398 R HN 0.782 nan 8.270 nan 0.000 0.499 399 S N 1.412 117.115 115.700 0.005 0.000 2.447 399 S HA -0.138 4.332 4.470 -0.000 0.000 0.233 399 S C 1.365 175.963 174.600 -0.004 0.000 1.006 399 S CA 1.408 59.611 58.200 0.006 0.000 0.957 399 S CB -0.138 63.069 63.200 0.012 0.000 0.773 399 S HN 0.772 nan 8.310 nan 0.000 0.507 400 D N 1.184 121.580 120.400 -0.007 0.000 2.263 400 D HA -0.140 4.499 4.640 -0.000 0.000 0.208 400 D C 1.650 177.937 176.300 -0.021 0.000 0.971 400 D CA 0.694 54.686 54.000 -0.013 0.000 0.867 400 D CB -0.029 40.762 40.800 -0.016 0.000 0.929 400 D HN 0.297 nan 8.370 nan 0.000 0.492 401 R N 0.843 121.331 120.500 -0.019 0.000 2.103 401 R HA 0.059 4.399 4.340 -0.000 0.000 0.212 401 R C 2.759 178.998 176.300 -0.102 0.000 1.107 401 R CA 0.916 56.986 56.100 -0.049 0.000 1.025 401 R CB -1.333 28.981 30.300 0.023 0.000 0.929 401 R HN 0.315 nan 8.270 nan 0.000 0.456 402 V N -0.402 119.522 119.914 0.017 0.000 2.809 402 V HA 0.105 4.225 4.120 -0.000 0.000 0.256 402 V C 2.231 178.348 176.094 0.038 0.000 1.080 402 V CA 1.464 63.833 62.300 0.115 0.000 1.102 402 V CB -0.885 31.004 31.823 0.111 0.000 0.705 402 V HN 0.141 nan 8.190 nan 0.000 0.475 403 A N 0.849 123.662 122.820 -0.013 0.000 1.948 403 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 403 A C 2.176 179.729 177.584 -0.052 0.000 1.177 403 A CA 2.430 54.457 52.037 -0.018 0.000 0.636 403 A CB -0.578 18.413 19.000 -0.015 0.000 0.815 403 A HN 0.569 nan 8.150 nan 0.000 0.449 404 K N -1.109 119.204 120.400 -0.145 0.000 2.057 404 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 404 K C 1.688 178.167 176.600 -0.203 0.000 1.050 404 K CA 1.502 57.660 56.287 -0.215 0.000 0.935 404 K CB -0.577 31.709 32.500 -0.357 0.000 0.715 404 K HN 0.580 nan 8.250 nan 0.000 0.439 405 Y N 1.491 121.771 120.300 -0.033 0.000 2.181 405 Y HA -0.177 4.373 4.550 -0.000 0.000 0.288 405 Y C 1.884 177.765 175.900 -0.032 0.000 1.146 405 Y CA 1.029 59.106 58.100 -0.040 0.000 1.164 405 Y CB -0.701 37.727 38.460 -0.053 0.000 0.982 405 Y HN 0.123 nan 8.280 nan 0.000 0.515 406 N N 0.027 118.794 118.700 0.112 0.000 2.104 406 N HA -0.203 4.537 4.740 -0.000 0.000 0.190 406 N C 1.887 177.417 175.510 0.033 0.000 1.024 406 N CA 1.489 54.574 53.050 0.059 0.000 0.853 406 N CB -0.526 37.987 38.487 0.043 0.000 1.008 406 N HN 0.365 nan 8.380 nan 0.000 0.424 407 Q N 0.809 120.620 119.800 0.017 0.000 2.119 407 Q HA 0.085 4.425 4.340 -0.000 0.000 0.201 407 Q C 2.028 178.029 176.000 0.001 0.000 0.972 407 Q CA 0.944 56.754 55.803 0.012 0.000 0.847 407 Q CB -0.309 28.434 28.738 0.009 0.000 0.903 407 Q HN 0.373 nan 8.270 nan 0.000 0.433 408 L N -0.327 120.897 121.223 0.003 0.000 2.042 408 L HA -0.196 4.143 4.340 -0.000 0.000 0.210 408 L C 2.310 179.172 176.870 -0.013 0.000 1.076 408 L CA 1.170 56.007 54.840 -0.004 0.000 0.749 408 L CB -0.499 41.587 42.059 0.045 0.000 0.893 408 L HN 0.297 nan 8.230 nan 0.000 0.432 409 I N -0.502 120.074 120.570 0.009 0.000 2.163 409 I HA -0.327 3.842 4.170 -0.000 0.000 0.243 409 I C 2.805 178.912 176.117 -0.017 0.000 1.085 409 I CA 1.385 62.681 61.300 -0.006 0.000 1.347 409 I CB -0.329 37.675 38.000 0.007 0.000 1.044 409 I HN 0.207 nan 8.210 nan 0.000 0.408 410 R N 0.581 121.078 120.500 -0.006 0.000 2.083 410 R HA -0.159 4.180 4.340 -0.000 0.000 0.237 410 R C 2.317 178.603 176.300 -0.023 0.000 1.137 410 R CA 1.554 57.653 56.100 -0.001 0.000 0.951 410 R CB -0.472 29.840 30.300 0.020 0.000 0.851 410 R HN 0.371 nan 8.270 nan 0.000 0.434 411 I N 0.476 121.006 120.570 -0.066 0.000 2.252 411 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 411 I C 2.604 178.593 176.117 -0.213 0.000 1.102 411 I CA 1.265 62.445 61.300 -0.200 0.000 1.385 411 I CB -0.301 37.477 38.000 -0.371 0.000 1.064 411 I HN 0.263 nan 8.210 nan 0.000 0.414 412 E N 1.076 121.194 120.200 -0.137 0.000 2.110 412 E HA -0.287 4.063 4.350 -0.000 0.000 0.193 412 E C 2.100 178.662 176.600 -0.064 0.000 0.988 412 E CA 1.206 57.547 56.400 -0.098 0.000 0.804 412 E CB 0.020 29.685 29.700 -0.060 0.000 0.745 412 E HN 0.425 nan 8.360 nan 0.000 0.458 413 E N -0.127 120.045 120.200 -0.046 0.000 2.070 413 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 413 E C 1.904 178.494 176.600 -0.017 0.000 1.004 413 E CA 1.244 57.630 56.400 -0.024 0.000 0.805 413 E CB -0.148 29.545 29.700 -0.011 0.000 0.744 413 E HN 0.345 nan 8.360 nan 0.000 0.451 414 A N 0.488 123.296 122.820 -0.021 0.000 1.898 414 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 414 A C 2.131 179.709 177.584 -0.009 0.000 1.181 414 A CA 1.009 53.049 52.037 0.004 0.000 0.620 414 A CB -0.354 18.677 19.000 0.052 0.000 0.819 414 A HN 0.289 nan 8.150 nan 0.000 0.442 415 L N -1.850 119.332 121.223 -0.068 0.000 2.298 415 L HA 0.216 4.556 4.340 -0.000 0.000 0.209 415 L C 1.935 178.799 176.870 -0.011 0.000 1.084 415 L CA 0.423 55.227 54.840 -0.061 0.000 0.816 415 L CB -0.775 41.169 42.059 -0.192 0.000 0.967 415 L HN 0.623 nan 8.230 nan 0.000 0.460 416 G N 0.666 109.455 108.800 -0.019 0.000 2.634 416 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.309 416 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.309 416 G C 0.713 175.624 174.900 0.018 0.000 1.265 416 G CA 0.454 45.555 45.100 0.002 0.000 0.998 416 G HN 0.269 nan 8.290 nan 0.000 0.551 417 E N 0.694 120.913 120.200 0.031 0.000 2.478 417 E HA -0.001 4.348 4.350 -0.000 0.000 0.198 417 E C 2.278 178.913 176.600 0.058 0.000 1.046 417 E CA 0.704 57.129 56.400 0.041 0.000 0.870 417 E CB -0.060 29.662 29.700 0.035 0.000 0.818 417 E HN 0.591 nan 8.360 nan 0.000 0.527 418 K N 0.405 120.850 120.400 0.075 0.000 2.280 418 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 418 K C 0.372 177.084 176.600 0.185 0.000 1.047 418 K CA 0.888 57.255 56.287 0.133 0.000 0.942 418 K CB 0.191 32.797 32.500 0.178 0.000 0.739 418 K HN -0.056 nan 8.250 nan 0.000 0.457 419 A N 2.404 125.290 122.820 0.111 0.000 2.978 419 A HA 0.317 4.637 4.320 -0.000 0.000 0.341 419 A C -2.654 174.972 177.584 0.071 0.000 1.105 419 A CA -1.531 50.565 52.037 0.099 0.000 0.819 419 A CB 0.430 19.421 19.000 -0.016 0.000 1.080 419 A HN 0.002 nan 8.150 nan 0.000 0.476 420 P HA 0.023 nan 4.420 nan 0.000 0.271 420 P C -0.933 176.427 177.300 0.100 0.000 1.218 420 P CA 0.176 63.322 63.100 0.076 0.000 0.780 420 P CB 0.511 32.238 31.700 0.046 0.000 0.901 421 Y N 3.052 123.348 120.300 -0.007 0.000 2.454 421 Y HA 0.191 4.741 4.550 -0.000 0.000 0.345 421 Y C 1.212 177.106 175.900 -0.010 0.000 0.970 421 Y CA -0.039 58.054 58.100 -0.011 0.000 1.204 421 Y CB 0.032 38.483 38.460 -0.016 0.000 1.122 421 Y HN 0.236 nan 8.280 nan 0.000 0.514 422 N N 4.108 122.637 118.700 -0.286 0.000 2.463 422 N HA 0.100 4.840 4.740 -0.000 0.000 0.181 422 N C 1.131 176.503 175.510 -0.231 0.000 1.078 422 N CA 0.929 53.865 53.050 -0.189 0.000 0.902 422 N CB 0.132 38.532 38.487 -0.145 0.000 0.970 422 N HN 1.023 nan 8.380 nan 0.000 0.451 423 G N 1.874 110.372 108.800 -0.503 0.000 2.552 423 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.265 423 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.265 423 G C 0.819 175.608 174.900 -0.185 0.000 1.234 423 G CA 0.570 45.501 45.100 -0.283 0.000 0.944 423 G HN 0.412 nan 8.290 nan 0.000 0.568 424 R N 1.301 121.753 120.500 -0.080 0.000 2.133 424 R HA -0.179 4.160 4.340 -0.000 0.000 0.247 424 R C 2.604 178.863 176.300 -0.068 0.000 1.151 424 R CA 2.556 58.620 56.100 -0.059 0.000 0.971 424 R CB -0.536 29.749 30.300 -0.025 0.000 0.866 424 R HN 0.742 nan 8.270 nan 0.000 0.447 425 K N -0.049 120.308 120.400 -0.070 0.000 2.360 425 K HA -0.124 4.196 4.320 -0.000 0.000 0.201 425 K C 1.203 177.758 176.600 -0.076 0.000 1.046 425 K CA 1.265 57.514 56.287 -0.064 0.000 0.945 425 K CB -0.013 32.455 32.500 -0.054 0.000 0.750 425 K HN 0.293 nan 8.250 nan 0.000 0.464 426 E N 1.341 121.479 120.200 -0.103 0.000 2.153 426 E HA -0.027 4.323 4.350 -0.000 0.000 0.194 426 E C 0.931 177.484 176.600 -0.079 0.000 0.988 426 E CA 0.548 56.887 56.400 -0.101 0.000 0.811 426 E CB -0.169 29.446 29.700 -0.142 0.000 0.746 426 E HN 0.446 nan 8.360 nan 0.000 0.466 427 I N 2.347 122.873 120.570 -0.074 0.000 2.496 427 I HA -0.007 4.162 4.170 -0.000 0.000 0.285 427 I C 0.659 176.740 176.117 -0.060 0.000 1.080 427 I CA -0.461 60.802 61.300 -0.061 0.000 1.404 427 I CB 0.384 38.353 38.000 -0.052 0.000 1.403 427 I HN -0.254 nan 8.210 nan 0.000 0.539 428 K N 4.797 125.157 120.400 -0.065 0.000 2.448 428 K HA 0.215 4.535 4.320 -0.000 0.000 0.278 428 K C 0.947 177.504 176.600 -0.072 0.000 1.009 428 K CA 1.095 57.336 56.287 -0.076 0.000 0.995 428 K CB 0.274 32.711 32.500 -0.105 0.000 0.917 428 K HN 0.811 nan 8.250 nan 0.000 0.481 429 G N 2.116 110.876 108.800 -0.067 0.000 2.179 429 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 429 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 429 G C -0.109 174.762 174.900 -0.047 0.000 0.977 429 G CA 0.342 45.407 45.100 -0.059 0.000 0.641 429 G HN 0.549 nan 8.290 nan 0.000 0.533 430 Q N 0.000 119.773 119.800 -0.046 0.000 2.315 430 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 430 Q CA 0.000 55.780 55.803 -0.039 0.000 1.022 430 Q CB 0.000 28.715 28.738 -0.038 0.000 1.108 430 Q HN 0.000 nan 8.270 nan 0.000 0.481