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 1e9i_1_C 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 XXXDGKYVLA GEGNKAFTSE EFTHFLEELT KQYPIVSIED GLDESDWDGF DATA SEQUENCE AYQTKVLGDK IQLVGDDLFV TNTKILKEGI EKGIANSILI KFNQIGSLTE DATA SEQUENCE TLAAIKMAKD AGYTAVISHR SGETEDATIA DLAVGTAAGQ IKTGSMSRSD DATA SEQUENCE RVAKYNQLIR IEEALGEKAP YNGRKEIK 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 0.000 174.607 174.600 0.012 0.000 1.055 1 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 1 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 2 K N 2.642 123.067 120.400 0.042 0.000 2.248 2 K HA 0.493 4.814 4.320 0.001 0.000 0.281 2 K C -0.473 176.154 176.600 0.046 0.000 1.054 2 K CA -0.428 55.880 56.287 0.035 0.000 0.903 2 K CB 0.470 32.990 32.500 0.033 0.000 1.077 2 K HN 0.206 nan 8.250 nan 0.000 0.474 3 I N 4.727 125.318 120.570 0.035 0.000 2.648 3 I HA -0.106 4.064 4.170 0.001 0.000 0.284 3 I C 1.257 177.396 176.117 0.037 0.000 1.153 3 I CA 0.038 61.362 61.300 0.041 0.000 1.426 3 I CB 0.938 38.954 38.000 0.027 0.000 1.381 3 I HN 0.566 nan 8.210 nan 0.000 0.571 4 V N 1.875 121.817 119.914 0.048 0.000 3.485 4 V HA 0.389 4.509 4.120 0.001 0.000 0.280 4 V C 0.145 176.243 176.094 0.006 0.000 1.495 4 V CA 0.042 62.358 62.300 0.026 0.000 1.018 4 V CB 0.077 31.918 31.823 0.029 0.000 0.818 4 V HN 0.818 nan 8.190 nan 0.000 0.436 5 K N 0.407 120.820 120.400 0.021 0.000 2.583 5 K HA 0.590 4.910 4.320 0.001 0.000 0.260 5 K C -2.368 174.246 176.600 0.024 0.000 0.931 5 K CA -0.613 55.657 56.287 -0.027 0.000 0.849 5 K CB 2.734 35.150 32.500 -0.140 0.000 1.347 5 K HN 0.268 nan 8.250 nan 0.000 0.425 6 I N 5.391 125.958 120.570 -0.004 0.000 2.478 6 I HA 0.412 4.582 4.170 0.001 0.000 0.287 6 I C -0.678 175.434 176.117 -0.008 0.000 1.042 6 I CA -0.842 60.472 61.300 0.024 0.000 1.067 6 I CB 1.840 39.839 38.000 -0.002 0.000 1.233 6 I HN 0.470 nan 8.210 nan 0.000 0.431 7 I N 5.011 125.593 120.570 0.020 0.000 2.433 7 I HA 0.545 4.716 4.170 0.001 0.000 0.292 7 I C 0.357 176.475 176.117 0.001 0.000 1.001 7 I CA -0.447 60.851 61.300 -0.003 0.000 1.119 7 I CB 2.094 40.093 38.000 -0.002 0.000 1.289 7 I HN 0.594 nan 8.210 nan 0.000 0.438 8 G N 5.239 114.028 108.800 -0.019 0.000 2.420 8 G HA2 0.847 4.808 3.960 0.001 0.000 0.331 8 G HA3 0.847 4.808 3.960 0.001 0.000 0.331 8 G C -1.047 173.843 174.900 -0.017 0.000 1.168 8 G CA -0.604 44.482 45.100 -0.023 0.000 0.936 8 G HN 0.756 nan 8.290 nan 0.000 0.479 9 R N 0.030 120.520 120.500 -0.016 0.000 2.710 9 R HA 0.554 4.895 4.340 0.001 0.000 0.270 9 R C -1.394 174.893 176.300 -0.020 0.000 1.021 9 R CA -0.954 55.139 56.100 -0.011 0.000 0.889 9 R CB 1.839 32.138 30.300 -0.002 0.000 1.243 9 R HN 0.468 nan 8.270 nan 0.000 0.464 10 E N 3.208 123.397 120.200 -0.018 0.000 2.146 10 E HA 0.373 4.723 4.350 0.001 0.000 0.282 10 E C -0.475 176.097 176.600 -0.046 0.000 0.989 10 E CA -0.759 55.615 56.400 -0.044 0.000 0.799 10 E CB 0.840 30.518 29.700 -0.037 0.000 1.088 10 E HN 0.511 nan 8.360 nan 0.000 0.397 11 I N 0.448 120.975 120.570 -0.071 0.000 3.294 11 I HA 0.543 4.714 4.170 0.001 0.000 0.311 11 I C -0.883 175.171 176.117 -0.105 0.000 1.111 11 I CA -1.455 59.810 61.300 -0.058 0.000 0.976 11 I CB 1.290 39.271 38.000 -0.032 0.000 1.260 11 I HN 0.265 nan 8.210 nan 0.000 0.474 12 I N 2.226 122.756 120.570 -0.067 0.000 2.437 12 I HA 0.335 4.506 4.170 0.001 0.000 0.298 12 I C -0.215 175.873 176.117 -0.048 0.000 0.984 12 I CA 0.005 61.259 61.300 -0.076 0.000 1.214 12 I CB 1.197 39.190 38.000 -0.012 0.000 1.365 12 I HN 0.709 nan 8.210 nan 0.000 0.469 13 D N 2.448 122.815 120.400 -0.056 0.000 2.511 13 D HA 0.180 4.821 4.640 0.001 0.000 0.276 13 D C 1.146 177.435 176.300 -0.019 0.000 1.220 13 D CA -0.248 53.731 54.000 -0.035 0.000 1.077 13 D CB 0.091 40.866 40.800 -0.041 0.000 1.126 13 D HN 0.451 nan 8.370 nan 0.000 0.583 14 S N -1.117 114.573 115.700 -0.017 0.000 2.419 14 S HA -0.146 4.324 4.470 0.001 0.000 0.233 14 S C 1.503 176.096 174.600 -0.012 0.000 1.016 14 S CA 0.499 58.692 58.200 -0.012 0.000 0.974 14 S CB -0.420 62.771 63.200 -0.015 0.000 0.786 14 S HN 0.478 nan 8.310 nan 0.000 0.492 15 R N 0.587 121.076 120.500 -0.019 0.000 2.334 15 R HA 0.284 4.625 4.340 0.001 0.000 0.216 15 R C 1.410 177.713 176.300 0.004 0.000 0.905 15 R CA 0.449 56.541 56.100 -0.014 0.000 1.064 15 R CB 0.124 30.407 30.300 -0.028 0.000 1.046 15 R HN 0.598 nan 8.270 nan 0.000 0.508 16 G N 1.191 109.995 108.800 0.007 0.000 2.176 16 G HA2 -0.254 3.707 3.960 0.001 0.000 0.232 16 G HA3 -0.254 3.707 3.960 0.001 0.000 0.232 16 G C -0.325 174.591 174.900 0.026 0.000 0.986 16 G CA -0.332 44.790 45.100 0.036 0.000 0.643 16 G HN 0.386 nan 8.290 nan 0.000 0.522 17 N N 1.583 120.264 118.700 -0.031 0.000 2.473 17 N HA 0.536 5.276 4.740 0.001 0.000 0.291 17 N C -2.730 172.655 175.510 -0.208 0.000 1.083 17 N CA -1.720 51.273 53.050 -0.094 0.000 0.951 17 N CB 1.641 40.094 38.487 -0.058 0.000 1.164 17 N HN 0.029 nan 8.380 nan 0.000 0.480 18 P HA 0.037 nan 4.420 nan 0.000 0.268 18 P C -0.532 176.631 177.300 -0.229 0.000 1.208 18 P CA 0.171 62.997 63.100 -0.457 0.000 0.777 18 P CB 0.850 32.111 31.700 -0.732 0.000 0.875 19 T N 0.389 114.840 114.554 -0.171 0.000 2.802 19 T HA 0.378 4.728 4.350 0.001 0.000 0.311 19 T C -1.309 173.345 174.700 -0.078 0.000 1.405 19 T CA -0.552 61.489 62.100 -0.098 0.000 1.016 19 T CB 0.673 69.501 68.868 -0.067 0.000 1.352 19 T HN -0.043 nan 8.240 nan 0.000 0.498 20 V N 2.804 122.685 119.914 -0.054 0.000 2.546 20 V HA 0.592 4.713 4.120 0.001 0.000 0.284 20 V C 0.164 176.234 176.094 -0.041 0.000 1.050 20 V CA -0.338 61.935 62.300 -0.045 0.000 0.981 20 V CB 1.329 33.130 31.823 -0.037 0.000 0.990 20 V HN 0.865 nan 8.190 nan 0.000 0.474 21 E N 3.102 123.281 120.200 -0.035 0.000 2.246 21 E HA 0.708 5.058 4.350 0.001 0.000 0.266 21 E C -0.870 175.716 176.600 -0.024 0.000 0.880 21 E CA -0.604 55.778 56.400 -0.029 0.000 0.762 21 E CB 1.819 31.507 29.700 -0.021 0.000 1.180 21 E HN 0.849 nan 8.360 nan 0.000 0.416 22 A N 4.157 126.961 122.820 -0.027 0.000 2.337 22 A HA 0.605 4.925 4.320 0.001 0.000 0.331 22 A C -0.699 176.884 177.584 -0.001 0.000 1.137 22 A CA -0.606 51.420 52.037 -0.018 0.000 0.807 22 A CB 1.348 20.329 19.000 -0.032 0.000 1.250 22 A HN 0.729 nan 8.150 nan 0.000 0.468 23 E N 0.526 120.746 120.200 0.033 0.000 2.218 23 E HA 0.502 4.852 4.350 0.001 0.000 0.263 23 E C -1.682 174.995 176.600 0.127 0.000 0.879 23 E CA -0.497 55.947 56.400 0.073 0.000 0.762 23 E CB 2.215 32.024 29.700 0.182 0.000 1.166 23 E HN 0.362 nan 8.360 nan 0.000 0.415 24 V N 4.566 124.508 119.914 0.047 0.000 2.378 24 V HA 0.265 4.385 4.120 0.001 0.000 0.288 24 V C -0.471 175.642 176.094 0.032 0.000 1.016 24 V CA -0.692 61.654 62.300 0.077 0.000 0.840 24 V CB 1.110 32.941 31.823 0.014 0.000 0.994 24 V HN 0.650 nan 8.190 nan 0.000 0.431 25 H N 5.109 124.184 119.070 0.008 0.000 2.459 25 H HA 0.572 5.128 4.556 0.001 0.000 0.332 25 H C -0.977 174.372 175.328 0.035 0.000 1.094 25 H CA -0.731 55.329 56.048 0.021 0.000 1.224 25 H CB 2.428 32.192 29.762 0.003 0.000 1.449 25 H HN 0.322 nan 8.280 nan 0.000 0.484 26 L N 1.644 122.965 121.223 0.164 0.000 2.347 26 L HA 0.174 4.514 4.340 0.001 0.000 0.268 26 L C 0.463 177.420 176.870 0.146 0.000 1.019 26 L CA -0.835 54.099 54.840 0.156 0.000 0.806 26 L CB 0.853 43.025 42.059 0.189 0.000 1.339 26 L HN 0.653 nan 8.230 nan 0.000 0.463 27 E N -0.186 120.096 120.200 0.137 0.000 2.257 27 E HA 0.487 4.837 4.350 0.001 0.000 0.278 27 E C 0.469 177.117 176.600 0.079 0.000 1.049 27 E CA 0.278 56.728 56.400 0.083 0.000 0.876 27 E CB 0.247 29.988 29.700 0.069 0.000 1.035 27 E HN 0.746 nan 8.360 nan 0.000 0.419 28 G N 2.178 110.914 108.800 -0.107 0.000 2.227 28 G HA2 -0.056 3.905 3.960 0.001 0.000 0.168 28 G HA3 -0.056 3.905 3.960 0.001 0.000 0.168 28 G C 0.872 175.369 174.900 -0.672 0.000 1.006 28 G CA -0.269 44.599 45.100 -0.387 0.000 0.684 28 G HN 1.452 nan 8.290 nan 0.000 0.489 29 G N -0.915 107.656 108.800 -0.381 0.000 2.175 29 G HA2 -0.152 3.809 3.960 0.001 0.000 0.244 29 G HA3 -0.152 3.809 3.960 0.001 0.000 0.244 29 G C 0.332 175.069 174.900 -0.272 0.000 0.982 29 G CA 0.297 45.223 45.100 -0.290 0.000 0.641 29 G HN 1.174 nan 8.290 nan 0.000 0.527 30 F N 0.357 120.286 119.950 -0.035 0.000 2.543 30 F HA 0.550 5.078 4.527 0.001 0.000 0.375 30 F C 0.782 176.509 175.800 -0.123 0.000 1.075 30 F CA -0.194 57.762 58.000 -0.072 0.000 1.225 30 F CB 1.345 40.304 39.000 -0.069 0.000 1.099 30 F HN 0.107 nan 8.300 nan 0.000 0.561 31 V N 2.517 122.429 119.914 -0.004 0.000 2.925 31 V HA 0.927 5.047 4.120 0.001 0.000 0.311 31 V C -0.504 175.501 176.094 -0.149 0.000 1.104 31 V CA -0.425 61.737 62.300 -0.230 0.000 0.954 31 V CB 2.092 33.640 31.823 -0.458 0.000 1.022 31 V HN 0.868 nan 8.190 nan 0.000 0.427 32 G N 5.123 113.823 108.800 -0.165 0.000 2.643 32 G HA2 0.687 4.647 3.960 0.001 0.000 0.305 32 G HA3 0.687 4.647 3.960 0.001 0.000 0.305 32 G C -1.342 173.504 174.900 -0.090 0.000 1.387 32 G CA -0.615 44.427 45.100 -0.098 0.000 0.982 32 G HN 0.902 nan 8.290 nan 0.000 0.501 33 M N 2.273 121.836 119.600 -0.063 0.000 2.327 33 M HA 0.743 5.223 4.480 0.001 0.000 0.298 33 M C -0.977 175.303 176.300 -0.034 0.000 1.065 33 M CA -0.524 54.749 55.300 -0.043 0.000 0.916 33 M CB 2.118 34.697 32.600 -0.036 0.000 1.630 33 M HN 0.823 nan 8.290 nan 0.000 0.442 34 A N 3.053 125.851 122.820 -0.037 0.000 2.594 34 A HA 0.969 5.289 4.320 0.001 0.000 0.295 34 A C -1.830 175.725 177.584 -0.048 0.000 1.071 34 A CA -0.511 51.500 52.037 -0.043 0.000 0.685 34 A CB 1.583 20.542 19.000 -0.070 0.000 1.285 34 A HN 1.034 nan 8.150 nan 0.000 0.405 35 A N 0.304 123.100 122.820 -0.040 0.000 2.356 35 A HA 0.912 5.232 4.320 0.001 0.000 0.323 35 A C 0.109 177.668 177.584 -0.042 0.000 1.119 35 A CA -0.032 51.984 52.037 -0.036 0.000 0.790 35 A CB 1.284 20.274 19.000 -0.017 0.000 1.273 35 A HN 2.426 nan 8.150 nan 0.000 0.452 36 A N 2.541 125.337 122.820 -0.039 0.000 2.306 36 A HA 0.792 5.113 4.320 0.001 0.000 0.314 36 A C -2.409 175.194 177.584 0.031 0.000 1.164 36 A CA -1.669 50.355 52.037 -0.021 0.000 0.822 36 A CB 0.158 19.138 19.000 -0.034 0.000 1.130 36 A HN 0.627 nan 8.150 nan 0.000 0.496 37 P HA 0.194 nan 4.420 nan 0.000 0.276 37 P C 0.168 177.493 177.300 0.042 0.000 1.261 37 P CA -0.190 62.958 63.100 0.079 0.000 0.800 37 P CB 0.808 32.589 31.700 0.136 0.000 1.066 38 S N -0.527 115.178 115.700 0.007 0.000 2.569 38 S HA 0.419 4.889 4.470 0.001 0.000 0.274 38 S C 0.731 175.337 174.600 0.010 0.000 1.353 38 S CA 0.410 58.606 58.200 -0.006 0.000 1.023 38 S CB -0.100 63.085 63.200 -0.026 0.000 0.876 38 S HN 0.774 nan 8.310 nan 0.000 0.540 39 G N 0.428 109.234 108.800 0.010 0.000 3.354 39 G HA2 0.706 4.667 3.960 0.001 0.000 0.174 39 G HA3 0.706 4.667 3.960 0.001 0.000 0.174 39 G C -1.061 173.847 174.900 0.014 0.000 1.140 39 G CA -0.336 44.776 45.100 0.020 0.000 0.897 39 G HN 1.493 nan 8.290 nan 0.000 0.685 40 A N -0.397 122.433 122.820 0.017 0.000 2.385 40 A HA 0.679 4.999 4.320 0.001 0.000 0.290 40 A C 0.736 178.328 177.584 0.014 0.000 1.094 40 A CA 0.651 52.696 52.037 0.014 0.000 0.729 40 A CB 1.674 20.683 19.000 0.015 0.000 1.194 40 A HN 1.021 nan 8.150 nan 0.000 0.442 41 S N 1.489 117.196 115.700 0.012 0.000 2.353 41 S HA -0.084 4.386 4.470 0.001 0.000 0.222 41 S C 1.257 175.864 174.600 0.011 0.000 1.035 41 S CA 2.325 60.532 58.200 0.012 0.000 1.025 41 S CB -0.277 62.930 63.200 0.012 0.000 0.902 41 S HN 1.334 nan 8.310 nan 0.000 0.440 42 T N -1.814 112.746 114.554 0.010 0.000 2.950 42 T HA 0.777 5.128 4.350 0.001 0.000 0.288 42 T C -0.021 174.683 174.700 0.007 0.000 1.035 42 T CA -0.149 61.956 62.100 0.008 0.000 1.028 42 T CB 1.629 70.501 68.868 0.006 0.000 1.109 42 T HN 0.608 nan 8.240 nan 0.000 0.514 43 G N -0.892 107.912 108.800 0.006 0.000 2.338 43 G HA2 0.445 4.406 3.960 0.001 0.000 0.295 43 G HA3 0.445 4.406 3.960 0.001 0.000 0.295 43 G C -0.117 174.786 174.900 0.004 0.000 1.461 43 G CA 0.107 45.210 45.100 0.006 0.000 0.817 43 G HN 0.885 nan 8.290 nan 0.000 0.556 44 S N -1.192 114.511 115.700 0.004 0.000 2.619 44 S HA 0.159 4.629 4.470 0.001 0.000 0.238 44 S C 1.089 175.694 174.600 0.007 0.000 1.068 44 S CA 0.769 58.971 58.200 0.004 0.000 0.926 44 S CB -0.001 63.199 63.200 0.001 0.000 0.864 44 S HN 0.803 nan 8.310 nan 0.000 0.493 45 R N 1.202 121.708 120.500 0.010 0.000 2.718 45 R HA 0.547 4.888 4.340 0.001 0.000 0.307 45 R C -0.684 175.629 176.300 0.022 0.000 1.244 45 R CA -0.402 55.708 56.100 0.016 0.000 1.348 45 R CB 0.074 30.384 30.300 0.016 0.000 1.304 45 R HN 0.277 nan 8.270 nan 0.000 0.663 46 E N 0.954 121.167 120.200 0.021 0.000 2.388 46 E HA 0.374 4.724 4.350 0.001 0.000 0.282 46 E C -1.480 175.136 176.600 0.026 0.000 1.026 46 E CA -0.728 55.688 56.400 0.027 0.000 0.820 46 E CB 2.047 31.762 29.700 0.026 0.000 1.226 46 E HN 0.363 nan 8.360 nan 0.000 0.432 47 A N 3.355 126.195 122.820 0.033 0.000 2.522 47 A HA 0.298 4.619 4.320 0.001 0.000 0.256 47 A C -0.516 177.086 177.584 0.029 0.000 1.086 47 A CA -0.016 52.040 52.037 0.032 0.000 0.763 47 A CB -0.182 18.844 19.000 0.043 0.000 1.024 47 A HN 0.353 nan 8.150 nan 0.000 0.502 48 L N 2.951 124.187 121.223 0.022 0.000 2.331 48 L HA 0.243 4.583 4.340 0.001 0.000 0.278 48 L C 0.946 177.831 176.870 0.025 0.000 1.106 48 L CA 0.329 55.181 54.840 0.020 0.000 0.824 48 L CB 0.854 42.920 42.059 0.013 0.000 1.142 48 L HN 0.834 nan 8.230 nan 0.000 0.443 49 E N 3.093 123.307 120.200 0.023 0.000 2.283 49 E HA 0.382 4.732 4.350 0.001 0.000 0.278 49 E C -0.781 175.831 176.600 0.021 0.000 1.027 49 E CA -0.913 55.501 56.400 0.023 0.000 0.843 49 E CB 1.301 31.011 29.700 0.018 0.000 1.062 49 E HN 0.290 nan 8.360 nan 0.000 0.401 50 L N 3.783 125.022 121.223 0.026 0.000 2.281 50 L HA 0.273 4.613 4.340 0.001 0.000 0.285 50 L C -0.468 176.412 176.870 0.018 0.000 1.074 50 L CA 0.038 54.894 54.840 0.028 0.000 0.817 50 L CB 0.330 42.416 42.059 0.046 0.000 1.168 50 L HN 0.550 nan 8.230 nan 0.000 0.434 51 R N 3.097 123.607 120.500 0.017 0.000 2.778 51 R HA 0.301 4.641 4.340 0.001 0.000 0.277 51 R C 0.112 176.427 176.300 0.024 0.000 0.977 51 R CA -0.758 55.350 56.100 0.014 0.000 0.950 51 R CB 1.412 31.721 30.300 0.014 0.000 1.165 51 R HN 0.577 nan 8.270 nan 0.000 0.474 52 D N 0.427 120.845 120.400 0.030 0.000 2.103 52 D HA 0.012 4.652 4.640 0.001 0.000 0.199 52 D C 1.248 177.570 176.300 0.037 0.000 0.978 52 D CA 1.841 55.864 54.000 0.038 0.000 0.829 52 D CB 0.176 41.007 40.800 0.051 0.000 0.981 52 D HN 0.875 nan 8.370 nan 0.000 0.464 53 G N 0.633 109.458 108.800 0.041 0.000 2.213 53 G HA2 -0.246 3.714 3.960 0.001 0.000 0.236 53 G HA3 -0.246 3.714 3.960 0.001 0.000 0.236 53 G C 0.134 175.057 174.900 0.039 0.000 0.991 53 G CA 0.214 45.336 45.100 0.036 0.000 0.629 53 G HN 0.356 nan 8.290 nan 0.000 0.517 54 D N 1.605 122.032 120.400 0.046 0.000 2.389 54 D HA 0.471 5.111 4.640 0.001 0.000 0.263 54 D C 1.653 177.979 176.300 0.044 0.000 1.255 54 D CA 1.003 55.029 54.000 0.042 0.000 0.914 54 D CB 0.789 41.617 40.800 0.047 0.000 1.116 54 D HN 0.637 nan 8.370 nan 0.000 0.502 55 K N 2.029 122.447 120.400 0.030 0.000 2.515 55 K HA -0.107 4.213 4.320 0.001 0.000 0.196 55 K C 1.852 178.461 176.600 0.016 0.000 1.038 55 K CA 1.457 57.760 56.287 0.026 0.000 0.967 55 K CB -0.548 31.962 32.500 0.018 0.000 0.780 55 K HN 0.566 nan 8.250 nan 0.000 0.483 56 S N -0.836 114.870 115.700 0.011 0.000 2.486 56 S HA 0.149 4.619 4.470 0.001 0.000 0.220 56 S C 0.947 175.529 174.600 -0.030 0.000 1.011 56 S CA -0.357 57.837 58.200 -0.010 0.000 0.921 56 S CB 0.192 63.386 63.200 -0.009 0.000 0.785 56 S HN 0.443 nan 8.310 nan 0.000 0.517 57 R N 0.487 120.989 120.500 0.002 0.000 2.310 57 R HA 0.411 4.751 4.340 0.001 0.000 0.324 57 R C -0.954 175.415 176.300 0.116 0.000 0.955 57 R CA -0.663 55.433 56.100 -0.008 0.000 0.830 57 R CB 0.337 30.684 30.300 0.078 0.000 1.154 57 R HN 0.318 nan 8.270 nan 0.000 0.458 58 F N 2.734 122.687 119.950 0.005 0.000 3.100 58 F HA -0.290 4.237 4.527 0.001 0.000 0.284 58 F C 0.731 176.534 175.800 0.005 0.000 0.875 58 F CA 0.669 58.672 58.000 0.005 0.000 1.039 58 F CB -1.446 37.557 39.000 0.005 0.000 1.111 58 F HN 0.707 nan 8.300 nan 0.000 0.575 59 L N -1.491 119.800 121.223 0.112 0.000 3.717 59 L HA -0.303 4.037 4.340 0.001 0.000 0.414 59 L C 1.365 178.285 176.870 0.084 0.000 1.228 59 L CA 0.793 55.679 54.840 0.077 0.000 0.918 59 L CB -2.066 40.035 42.059 0.070 0.000 1.865 59 L HN 1.027 nan 8.230 nan 0.000 0.922 60 G N -1.215 107.645 108.800 0.099 0.000 2.143 60 G HA2 -0.278 3.682 3.960 0.001 0.000 0.249 60 G HA3 -0.278 3.682 3.960 0.001 0.000 0.249 60 G C 0.704 175.652 174.900 0.079 0.000 0.981 60 G CA 0.436 45.583 45.100 0.079 0.000 0.665 60 G HN 0.343 nan 8.290 nan 0.000 0.528 61 K N 0.783 121.250 120.400 0.112 0.000 2.372 61 K HA 0.261 4.582 4.320 0.001 0.000 0.200 61 K C 1.593 178.194 176.600 0.002 0.000 1.022 61 K CA 0.390 56.708 56.287 0.052 0.000 1.125 61 K CB 0.378 32.903 32.500 0.041 0.000 0.855 61 K HN 0.531 nan 8.250 nan 0.000 0.524 62 G N 1.023 109.870 108.800 0.079 0.000 2.630 62 G HA2 0.176 4.137 3.960 0.001 0.000 0.236 62 G HA3 0.176 4.137 3.960 0.001 0.000 0.236 62 G C 0.595 175.490 174.900 -0.010 0.000 1.248 62 G CA -0.155 44.974 45.100 0.047 0.000 0.844 62 G HN 0.089 nan 8.290 nan 0.000 0.588 63 V N -1.225 118.668 119.914 -0.036 0.000 2.925 63 V HA 0.228 4.348 4.120 0.001 0.000 0.361 63 V C 1.633 177.723 176.094 -0.006 0.000 1.361 63 V CA 0.555 62.840 62.300 -0.026 0.000 1.184 63 V CB -0.393 31.397 31.823 -0.055 0.000 1.245 63 V HN 0.888 nan 8.190 nan 0.000 0.575 64 T N -1.631 112.932 114.554 0.015 0.000 2.803 64 T HA -0.196 4.155 4.350 0.001 0.000 0.269 64 T C 1.630 176.341 174.700 0.018 0.000 1.052 64 T CA 1.917 64.029 62.100 0.020 0.000 1.136 64 T CB -0.410 68.480 68.868 0.036 0.000 0.864 64 T HN 0.570 nan 8.240 nan 0.000 0.467 65 K N 1.274 121.689 120.400 0.026 0.000 2.057 65 K HA 0.186 4.507 4.320 0.001 0.000 0.206 65 K C 2.852 179.474 176.600 0.037 0.000 1.050 65 K CA 1.172 57.481 56.287 0.036 0.000 0.935 65 K CB -0.450 32.078 32.500 0.045 0.000 0.715 65 K HN 0.453 nan 8.250 nan 0.000 0.439 66 A N 0.946 123.784 122.820 0.029 0.000 1.898 66 A HA -0.106 4.214 4.320 0.001 0.000 0.216 66 A C 2.358 179.935 177.584 -0.011 0.000 1.181 66 A CA 1.288 53.340 52.037 0.025 0.000 0.620 66 A CB -0.651 18.358 19.000 0.016 0.000 0.819 66 A HN 0.063 nan 8.150 nan 0.000 0.442 67 V N -0.012 119.892 119.914 -0.016 0.000 2.343 67 V HA -0.268 3.852 4.120 0.001 0.000 0.247 67 V C 3.048 179.119 176.094 -0.039 0.000 1.051 67 V CA 1.957 64.240 62.300 -0.028 0.000 1.036 67 V CB -1.222 30.590 31.823 -0.019 0.000 0.654 67 V HN 0.616 nan 8.190 nan 0.000 0.451 68 A N -0.026 122.778 122.820 -0.026 0.000 1.902 68 A HA -0.116 4.204 4.320 0.001 0.000 0.217 68 A C 2.441 179.980 177.584 -0.075 0.000 1.181 68 A CA 2.025 54.042 52.037 -0.033 0.000 0.623 68 A CB -0.770 18.227 19.000 -0.005 0.000 0.818 68 A HN 0.577 nan 8.150 nan 0.000 0.443 69 A N -0.505 122.259 122.820 -0.093 0.000 1.908 69 A HA -0.031 4.289 4.320 0.001 0.000 0.218 69 A C 2.228 179.610 177.584 -0.337 0.000 1.181 69 A CA 1.899 53.782 52.037 -0.257 0.000 0.627 69 A CB -0.907 17.966 19.000 -0.212 0.000 0.818 69 A HN 0.407 nan 8.150 nan 0.000 0.445 70 V N 0.836 120.630 119.914 -0.200 0.000 2.307 70 V HA -0.229 3.891 4.120 0.001 0.000 0.245 70 V C 2.224 178.239 176.094 -0.133 0.000 1.045 70 V CA 2.068 64.269 62.300 -0.164 0.000 1.024 70 V CB -0.872 30.894 31.823 -0.096 0.000 0.651 70 V HN 0.557 nan 8.190 nan 0.000 0.449 71 N N 0.346 118.985 118.700 -0.101 0.000 2.270 71 N HA -0.047 4.693 4.740 0.001 0.000 0.181 71 N C 1.456 176.916 175.510 -0.083 0.000 1.016 71 N CA 1.405 54.409 53.050 -0.076 0.000 0.870 71 N CB -0.146 38.309 38.487 -0.053 0.000 0.979 71 N HN 0.546 nan 8.380 nan 0.000 0.431 72 G N 1.998 110.735 108.800 -0.105 0.000 2.722 72 G HA2 0.019 3.980 3.960 0.001 0.000 0.201 72 G HA3 0.019 3.980 3.960 0.001 0.000 0.201 72 G C -1.181 173.648 174.900 -0.118 0.000 1.926 72 G CA 0.163 45.208 45.100 -0.092 0.000 0.872 72 G HN 0.123 nan 8.290 nan 0.000 0.581 73 P HA -0.118 nan 4.420 nan 0.000 0.214 73 P C 1.998 179.176 177.300 -0.202 0.000 1.163 73 P CA 1.351 64.362 63.100 -0.148 0.000 0.889 73 P CB -0.019 31.603 31.700 -0.130 0.000 0.790 74 I N -0.186 120.156 120.570 -0.380 0.000 2.226 74 I HA -0.245 3.925 4.170 0.001 0.000 0.245 74 I C 2.708 178.744 176.117 -0.136 0.000 1.100 74 I CA 1.552 62.685 61.300 -0.277 0.000 1.374 74 I CB -0.792 37.003 38.000 -0.343 0.000 1.057 74 I HN -0.064 nan 8.210 nan 0.000 0.413 75 A N 0.257 123.002 122.820 -0.125 0.000 1.858 75 A HA -0.264 4.056 4.320 0.001 0.000 0.216 75 A C 2.226 179.780 177.584 -0.050 0.000 1.190 75 A CA 1.588 53.582 52.037 -0.073 0.000 0.617 75 A CB -0.747 18.212 19.000 -0.067 0.000 0.827 75 A HN 0.459 nan 8.150 nan 0.000 0.443 76 Q N -0.730 119.039 119.800 -0.051 0.000 2.234 76 Q HA -0.089 4.252 4.340 0.001 0.000 0.206 76 Q C 2.087 178.076 176.000 -0.018 0.000 0.980 76 Q CA 1.285 57.071 55.803 -0.030 0.000 0.869 76 Q CB -0.350 28.373 28.738 -0.025 0.000 0.912 76 Q HN 0.687 nan 8.270 nan 0.000 0.436 77 A N -0.272 122.536 122.820 -0.021 0.000 2.208 77 A HA 0.014 4.334 4.320 0.001 0.000 0.209 77 A C 1.553 179.136 177.584 -0.001 0.000 1.161 77 A CA 0.533 52.569 52.037 -0.001 0.000 0.782 77 A CB 0.300 19.308 19.000 0.013 0.000 0.816 77 A HN 0.200 nan 8.150 nan 0.000 0.477 78 L N -0.334 120.882 121.223 -0.011 0.000 2.672 78 L HA 0.288 4.628 4.340 0.001 0.000 0.236 78 L C 0.180 177.049 176.870 -0.001 0.000 1.092 78 L CA 0.327 55.164 54.840 -0.004 0.000 0.887 78 L CB -0.331 41.722 42.059 -0.010 0.000 1.168 78 L HN 0.188 nan 8.230 nan 0.000 0.502 79 I N 1.206 121.774 120.570 -0.004 0.000 2.741 79 I HA 0.145 4.316 4.170 0.001 0.000 0.288 79 I C 1.597 177.717 176.117 0.004 0.000 1.192 79 I CA 1.314 62.613 61.300 -0.000 0.000 1.426 79 I CB -0.108 37.888 38.000 -0.007 0.000 1.367 79 I HN 0.482 nan 8.210 nan 0.000 0.563 80 G N 5.724 114.529 108.800 0.009 0.000 2.225 80 G HA2 -0.218 3.743 3.960 0.001 0.000 0.254 80 G HA3 -0.218 3.743 3.960 0.001 0.000 0.254 80 G C 0.503 175.410 174.900 0.011 0.000 0.988 80 G CA -0.277 44.829 45.100 0.010 0.000 0.625 80 G HN 0.485 nan 8.290 nan 0.000 0.527 81 K N 0.972 121.378 120.400 0.011 0.000 2.126 81 K HA 0.428 4.748 4.320 0.001 0.000 0.257 81 K C -0.348 176.259 176.600 0.011 0.000 1.007 81 K CA -0.642 55.651 56.287 0.010 0.000 0.928 81 K CB 0.830 33.335 32.500 0.009 0.000 1.013 81 K HN 0.239 nan 8.250 nan 0.000 0.473 82 D N 0.595 121.000 120.400 0.009 0.000 2.336 82 D HA 0.187 4.827 4.640 0.001 0.000 0.249 82 D C 0.680 176.982 176.300 0.003 0.000 1.213 82 D CA -0.136 53.867 54.000 0.005 0.000 0.870 82 D CB 0.970 41.772 40.800 0.004 0.000 1.076 82 D HN 0.467 nan 8.370 nan 0.000 0.483 83 A N 4.837 127.654 122.820 -0.004 0.000 2.070 83 A HA -0.153 4.167 4.320 0.001 0.000 0.220 83 A C 1.849 179.432 177.584 -0.003 0.000 1.159 83 A CA 1.011 53.043 52.037 -0.008 0.000 0.656 83 A CB -0.276 18.709 19.000 -0.026 0.000 0.800 83 A HN 0.650 nan 8.150 nan 0.000 0.453 84 K N -0.343 120.050 120.400 -0.012 0.000 2.362 84 K HA -0.102 4.218 4.320 0.001 0.000 0.200 84 K C 0.018 176.659 176.600 0.070 0.000 1.046 84 K CA 0.938 57.239 56.287 0.024 0.000 0.952 84 K CB -0.069 32.427 32.500 -0.007 0.000 0.753 84 K HN 0.392 nan 8.250 nan 0.000 0.466 85 D N 1.123 121.545 120.400 0.038 0.000 2.639 85 D HA -0.004 4.636 4.640 0.001 0.000 0.233 85 D C 0.990 177.308 176.300 0.030 0.000 1.161 85 D CA -0.099 53.920 54.000 0.031 0.000 1.003 85 D CB 0.706 41.516 40.800 0.017 0.000 1.034 85 D HN -0.109 nan 8.370 nan 0.000 0.514 86 Q N 2.506 122.331 119.800 0.042 0.000 2.096 86 Q HA -0.228 4.112 4.340 0.001 0.000 0.208 86 Q C 1.797 177.807 176.000 0.015 0.000 0.993 86 Q CA 2.350 58.172 55.803 0.033 0.000 0.862 86 Q CB -0.334 28.419 28.738 0.024 0.000 0.915 86 Q HN 0.504 nan 8.270 nan 0.000 0.416 87 A N -0.482 122.343 122.820 0.008 0.000 1.883 87 A HA -0.123 4.197 4.320 0.001 0.000 0.217 87 A C 2.308 179.897 177.584 0.009 0.000 1.186 87 A CA 1.909 53.950 52.037 0.005 0.000 0.624 87 A CB -1.456 17.545 19.000 0.000 0.000 0.822 87 A HN 0.575 nan 8.150 nan 0.000 0.444 88 G N -0.186 108.620 108.800 0.011 0.000 2.402 88 G HA2 -0.113 3.848 3.960 0.001 0.000 0.216 88 G HA3 -0.113 3.848 3.960 0.001 0.000 0.216 88 G C 1.410 176.319 174.900 0.015 0.000 1.162 88 G CA 1.030 46.138 45.100 0.012 0.000 0.777 88 G HN 0.362 nan 8.290 nan 0.000 0.539 89 I N 1.831 122.410 120.570 0.015 0.000 2.127 89 I HA -0.115 4.055 4.170 0.001 0.000 0.241 89 I C 2.219 178.346 176.117 0.017 0.000 1.075 89 I CA 1.303 62.612 61.300 0.015 0.000 1.334 89 I CB -0.921 37.087 38.000 0.013 0.000 1.040 89 I HN 0.119 nan 8.210 nan 0.000 0.405 90 D N 0.690 121.100 120.400 0.016 0.000 2.144 90 D HA -0.194 4.446 4.640 0.001 0.000 0.199 90 D C 2.156 178.472 176.300 0.026 0.000 0.984 90 D CA 1.011 55.022 54.000 0.019 0.000 0.834 90 D CB -0.131 40.678 40.800 0.014 0.000 0.955 90 D HN 0.344 nan 8.370 nan 0.000 0.465 91 K N 0.692 121.105 120.400 0.022 0.000 2.032 91 K HA -0.120 4.200 4.320 0.001 0.000 0.209 91 K C 2.269 178.888 176.600 0.031 0.000 1.048 91 K CA 0.805 57.106 56.287 0.022 0.000 0.927 91 K CB -0.138 32.371 32.500 0.016 0.000 0.712 91 K HN 0.073 nan 8.250 nan 0.000 0.441 92 I N 0.738 121.327 120.570 0.033 0.000 2.208 92 I HA -0.332 3.838 4.170 0.001 0.000 0.245 92 I C 2.516 178.674 176.117 0.069 0.000 1.097 92 I CA 1.387 62.712 61.300 0.042 0.000 1.363 92 I CB -0.170 37.849 38.000 0.033 0.000 1.051 92 I HN 0.291 nan 8.210 nan 0.000 0.413 93 M N -0.072 119.571 119.600 0.072 0.000 2.132 93 M HA -0.166 4.314 4.480 0.001 0.000 0.263 93 M C 2.396 178.780 176.300 0.140 0.000 1.065 93 M CA 1.858 57.232 55.300 0.122 0.000 1.122 93 M CB -0.282 32.371 32.600 0.088 0.000 1.365 93 M HN 0.182 nan 8.290 nan 0.000 0.411 94 I N 0.339 120.957 120.570 0.079 0.000 2.179 94 I HA -0.321 3.849 4.170 0.001 0.000 0.242 94 I C 1.864 178.000 176.117 0.031 0.000 1.088 94 I CA 1.218 62.549 61.300 0.051 0.000 1.357 94 I CB -0.596 37.423 38.000 0.031 0.000 1.051 94 I HN 0.280 nan 8.210 nan 0.000 0.409 95 D N 0.646 121.067 120.400 0.034 0.000 2.144 95 D HA -0.159 4.481 4.640 0.001 0.000 0.200 95 D C 2.062 178.373 176.300 0.019 0.000 0.978 95 D CA 1.073 55.085 54.000 0.019 0.000 0.833 95 D CB -0.284 40.529 40.800 0.022 0.000 0.961 95 D HN 0.175 nan 8.370 nan 0.000 0.470 96 L N 1.540 122.807 121.223 0.072 0.000 2.017 96 L HA -0.148 4.192 4.340 0.001 0.000 0.208 96 L C 1.843 178.686 176.870 -0.046 0.000 1.073 96 L CA 1.760 56.671 54.840 0.118 0.000 0.745 96 L CB -0.620 41.617 42.059 0.297 0.000 0.894 96 L HN -0.030 nan 8.230 nan 0.000 0.432 97 D N -1.138 119.194 120.400 -0.113 0.000 2.158 97 D HA -0.206 4.435 4.640 0.001 0.000 0.197 97 D C 1.778 177.863 176.300 -0.358 0.000 0.995 97 D CA 1.707 55.388 54.000 -0.531 0.000 0.846 97 D CB 0.059 40.729 40.800 -0.216 0.000 0.941 97 D HN 0.553 nan 8.370 nan 0.000 0.456 98 G N -0.171 108.528 108.800 -0.168 0.000 2.396 98 G HA2 -0.339 3.622 3.960 0.001 0.000 0.242 98 G HA3 -0.339 3.622 3.960 0.001 0.000 0.242 98 G C 0.770 175.614 174.900 -0.093 0.000 1.069 98 G CA 1.357 46.386 45.100 -0.118 0.000 0.633 98 G HN 0.761 nan 8.290 nan 0.000 0.517 99 T N -1.848 112.639 114.554 -0.111 0.000 2.788 99 T HA 0.634 4.984 4.350 0.001 0.000 0.280 99 T C 1.039 175.712 174.700 -0.046 0.000 0.984 99 T CA 0.712 62.769 62.100 -0.073 0.000 0.972 99 T CB 2.151 70.972 68.868 -0.078 0.000 1.039 99 T HN 0.392 nan 8.240 nan 0.000 0.530 100 E N 0.260 120.443 120.200 -0.030 0.000 2.340 100 E HA -0.053 4.298 4.350 0.001 0.000 0.194 100 E C 1.175 177.771 176.600 -0.007 0.000 0.996 100 E CA 0.385 56.776 56.400 -0.015 0.000 0.869 100 E CB 0.017 29.711 29.700 -0.010 0.000 0.835 100 E HN 0.761 nan 8.360 nan 0.000 0.493 101 N N 0.854 119.548 118.700 -0.010 0.000 2.214 101 N HA -0.005 4.735 4.740 0.001 0.000 0.214 101 N C -0.626 174.884 175.510 -0.000 0.000 1.132 101 N CA -0.011 53.039 53.050 -0.000 0.000 0.856 101 N CB 0.217 38.705 38.487 0.000 0.000 1.020 101 N HN 0.005 nan 8.380 nan 0.000 0.509 102 K N 0.238 120.630 120.400 -0.012 0.000 3.148 102 K HA -0.164 4.156 4.320 0.001 0.000 0.267 102 K C 0.392 176.985 176.600 -0.011 0.000 0.996 102 K CA 0.762 57.043 56.287 -0.010 0.000 0.737 102 K CB -2.017 30.499 32.500 0.027 0.000 1.308 102 K HN 0.549 nan 8.250 nan 0.000 0.470 103 S N -0.826 114.852 115.700 -0.036 0.000 2.501 103 S HA -0.071 4.400 4.470 0.001 0.000 0.220 103 S C 1.682 176.255 174.600 -0.046 0.000 0.997 103 S CA 0.538 58.722 58.200 -0.027 0.000 0.919 103 S CB 0.328 63.512 63.200 -0.026 0.000 0.778 103 S HN 0.485 nan 8.310 nan 0.000 0.523 104 K N 0.559 120.884 120.400 -0.124 0.000 1.980 104 K HA 0.009 4.329 4.320 0.001 0.000 0.208 104 K C 1.312 177.874 176.600 -0.063 0.000 1.043 104 K CA 1.469 57.636 56.287 -0.200 0.000 0.938 104 K CB -0.255 31.958 32.500 -0.479 0.000 0.724 104 K HN 0.356 nan 8.250 nan 0.000 0.438 105 F N 0.033 119.982 119.950 -0.001 0.000 2.387 105 F HA 0.282 4.809 4.527 0.001 0.000 0.294 105 F C 0.983 176.780 175.800 -0.004 0.000 1.093 105 F CA 0.705 58.703 58.000 -0.003 0.000 1.420 105 F CB -0.138 38.860 39.000 -0.004 0.000 1.086 105 F HN 0.352 nan 8.300 nan 0.000 0.531 106 G N -0.349 108.553 108.800 0.169 0.000 3.069 106 G HA2 0.201 4.162 3.960 0.001 0.000 0.686 106 G HA3 0.201 4.162 3.960 0.001 0.000 0.686 106 G C 0.624 175.575 174.900 0.085 0.000 1.161 106 G CA -0.538 44.619 45.100 0.095 0.000 0.804 106 G HN 0.441 nan 8.290 nan 0.000 0.608 107 A N 1.928 124.781 122.820 0.055 0.000 1.972 107 A HA -0.084 4.236 4.320 0.001 0.000 0.219 107 A C 2.308 179.912 177.584 0.033 0.000 1.169 107 A CA 2.279 54.344 52.037 0.047 0.000 0.635 107 A CB -0.408 18.618 19.000 0.044 0.000 0.810 107 A HN 1.587 nan 8.150 nan 0.000 0.446 108 N N 0.704 119.420 118.700 0.027 0.000 2.396 108 N HA 0.026 4.767 4.740 0.001 0.000 0.180 108 N C 1.470 176.977 175.510 -0.005 0.000 1.028 108 N CA 1.550 54.604 53.050 0.007 0.000 0.893 108 N CB -0.609 37.881 38.487 0.004 0.000 0.967 108 N HN 0.384 nan 8.380 nan 0.000 0.440 109 A N 1.146 123.976 122.820 0.015 0.000 1.903 109 A HA 0.233 4.553 4.320 0.001 0.000 0.213 109 A C 2.337 179.916 177.584 -0.009 0.000 1.185 109 A CA 0.332 52.369 52.037 -0.000 0.000 0.628 109 A CB -0.434 18.578 19.000 0.020 0.000 0.830 109 A HN 0.198 nan 8.150 nan 0.000 0.446 110 I N -0.121 120.466 120.570 0.028 0.000 2.315 110 I HA -0.161 4.009 4.170 0.001 0.000 0.248 110 I C 2.419 178.523 176.117 -0.022 0.000 1.117 110 I CA 0.628 61.943 61.300 0.024 0.000 1.404 110 I CB -0.136 37.905 38.000 0.069 0.000 1.071 110 I HN 0.297 nan 8.210 nan 0.000 0.419 111 L N 1.222 122.421 121.223 -0.040 0.000 2.027 111 L HA -0.170 4.171 4.340 0.001 0.000 0.206 111 L C 2.729 179.509 176.870 -0.150 0.000 1.074 111 L CA 2.318 57.093 54.840 -0.109 0.000 0.745 111 L CB -0.987 41.002 42.059 -0.115 0.000 0.898 111 L HN 0.228 nan 8.230 nan 0.000 0.433 112 A N -0.572 122.183 122.820 -0.108 0.000 1.908 112 A HA -0.176 4.144 4.320 0.001 0.000 0.218 112 A C 2.302 179.835 177.584 -0.086 0.000 1.181 112 A CA 2.108 54.084 52.037 -0.102 0.000 0.627 112 A CB -0.880 18.079 19.000 -0.068 0.000 0.818 112 A HN 0.339 nan 8.150 nan 0.000 0.445 113 V N -0.678 119.196 119.914 -0.067 0.000 2.358 113 V HA -0.184 3.936 4.120 0.001 0.000 0.246 113 V C 2.768 178.831 176.094 -0.051 0.000 1.047 113 V CA 2.157 64.426 62.300 -0.052 0.000 1.035 113 V CB -0.727 31.068 31.823 -0.046 0.000 0.658 113 V HN 0.655 nan 8.190 nan 0.000 0.452 114 S N -0.185 115.479 115.700 -0.061 0.000 2.359 114 S HA -0.169 4.302 4.470 0.001 0.000 0.224 114 S C 1.909 176.467 174.600 -0.070 0.000 1.035 114 S CA 1.851 60.017 58.200 -0.057 0.000 1.018 114 S CB -0.289 62.871 63.200 -0.067 0.000 0.876 114 S HN 0.514 nan 8.310 nan 0.000 0.448 115 L N 0.829 121.979 121.223 -0.122 0.000 2.072 115 L HA 0.016 4.356 4.340 0.001 0.000 0.205 115 L C 2.962 179.792 176.870 -0.066 0.000 1.079 115 L CA 1.102 55.869 54.840 -0.121 0.000 0.752 115 L CB -0.816 41.111 42.059 -0.219 0.000 0.906 115 L HN 0.384 nan 8.230 nan 0.000 0.436 116 A N 0.650 123.431 122.820 -0.065 0.000 1.940 116 A HA -0.279 4.041 4.320 0.001 0.000 0.219 116 A C 2.040 179.602 177.584 -0.037 0.000 1.176 116 A CA 2.312 54.321 52.037 -0.047 0.000 0.631 116 A CB -0.811 18.165 19.000 -0.040 0.000 0.814 116 A HN 0.509 nan 8.150 nan 0.000 0.446 117 N N 0.103 118.787 118.700 -0.028 0.000 2.084 117 N HA -0.076 4.665 4.740 0.001 0.000 0.190 117 N C 1.793 177.298 175.510 -0.009 0.000 1.030 117 N CA 2.038 55.078 53.050 -0.016 0.000 0.849 117 N CB -0.394 38.090 38.487 -0.005 0.000 1.012 117 N HN 0.342 nan 8.380 nan 0.000 0.423 118 A N 0.696 123.528 122.820 0.020 0.000 1.892 118 A HA -0.213 4.107 4.320 0.001 0.000 0.218 118 A C 2.092 179.696 177.584 0.034 0.000 1.188 118 A CA 1.814 53.907 52.037 0.093 0.000 0.631 118 A CB -0.639 18.421 19.000 0.099 0.000 0.822 118 A HN 0.428 nan 8.150 nan 0.000 0.447 119 K N -0.465 119.931 120.400 -0.006 0.000 2.097 119 K HA -0.043 4.277 4.320 0.001 0.000 0.206 119 K C 2.321 178.865 176.600 -0.093 0.000 1.049 119 K CA 1.049 57.312 56.287 -0.041 0.000 0.933 119 K CB -0.333 32.148 32.500 -0.032 0.000 0.717 119 K HN 0.466 nan 8.250 nan 0.000 0.442 120 A N 1.704 124.471 122.820 -0.088 0.000 1.877 120 A HA -0.128 4.193 4.320 0.001 0.000 0.216 120 A C 2.424 179.897 177.584 -0.186 0.000 1.186 120 A CA 1.871 53.852 52.037 -0.094 0.000 0.620 120 A CB -0.792 18.174 19.000 -0.056 0.000 0.822 120 A HN 0.323 nan 8.150 nan 0.000 0.443 121 A N -0.131 122.546 122.820 -0.238 0.000 1.908 121 A HA 0.110 4.431 4.320 0.001 0.000 0.218 121 A C 2.515 179.740 177.584 -0.598 0.000 1.181 121 A CA 2.297 54.093 52.037 -0.400 0.000 0.627 121 A CB -1.075 17.686 19.000 -0.398 0.000 0.818 121 A HN 1.097 nan 8.150 nan 0.000 0.445 122 A N -0.077 122.385 122.820 -0.597 0.000 1.883 122 A HA 0.104 4.424 4.320 0.001 0.000 0.217 122 A C 2.552 179.939 177.584 -0.328 0.000 1.186 122 A CA 2.382 54.144 52.037 -0.458 0.000 0.624 122 A CB -1.171 17.695 19.000 -0.223 0.000 0.822 122 A HN 1.144 nan 8.150 nan 0.000 0.444 123 A N -0.199 122.465 122.820 -0.260 0.000 1.908 123 A HA 0.115 4.435 4.320 0.001 0.000 0.218 123 A C 2.506 179.801 177.584 -0.482 0.000 1.181 123 A CA 2.272 54.195 52.037 -0.189 0.000 0.627 123 A CB -1.078 17.914 19.000 -0.014 0.000 0.818 123 A HN 1.176 nan 8.150 nan 0.000 0.445 124 A N -0.286 122.016 122.820 -0.863 0.000 1.972 124 A HA -0.138 4.182 4.320 0.001 0.000 0.219 124 A C 1.878 178.936 177.584 -0.876 0.000 1.169 124 A CA 1.630 52.668 52.037 -1.665 0.000 0.635 124 A CB -0.335 18.048 19.000 -1.029 0.000 0.810 124 A HN 0.536 nan 8.150 nan 0.000 0.446 125 K N -0.790 119.304 120.400 -0.510 0.000 2.437 125 K HA 0.238 4.559 4.320 0.001 0.000 0.198 125 K C 0.813 177.292 176.600 -0.202 0.000 1.024 125 K CA 0.365 56.474 56.287 -0.296 0.000 1.148 125 K CB -0.138 32.223 32.500 -0.232 0.000 0.860 125 K HN 0.549 nan 8.250 nan 0.000 0.515 126 G N 3.151 111.826 108.800 -0.209 0.000 2.356 126 G HA2 -0.292 3.668 3.960 0.001 0.000 0.296 126 G HA3 -0.292 3.668 3.960 0.001 0.000 0.296 126 G C -0.009 174.835 174.900 -0.092 0.000 1.022 126 G CA 1.183 46.225 45.100 -0.098 0.000 0.961 126 G HN 0.480 nan 8.290 nan 0.000 0.510 127 M N -3.045 116.477 119.600 -0.131 0.000 2.531 127 M HA 0.771 5.252 4.480 0.001 0.000 0.286 127 M C -3.087 173.093 176.300 -0.200 0.000 1.232 127 M CA -2.582 52.633 55.300 -0.141 0.000 0.877 127 M CB 1.591 34.124 32.600 -0.113 0.000 1.726 127 M HN -0.139 nan 8.290 nan 0.000 0.463 128 P HA 0.038 nan 4.420 nan 0.000 0.269 128 P C 0.468 177.525 177.300 -0.404 0.000 1.217 128 P CA -0.500 62.331 63.100 -0.448 0.000 0.783 128 P CB 0.512 31.649 31.700 -0.938 0.000 0.898 129 L N 3.526 124.613 121.223 -0.227 0.000 2.042 129 L HA -0.222 4.118 4.340 0.001 0.000 0.210 129 L C 2.112 178.972 176.870 -0.017 0.000 1.076 129 L CA 1.916 56.724 54.840 -0.053 0.000 0.749 129 L CB -1.714 40.362 42.059 0.029 0.000 0.893 129 L HN 0.492 nan 8.230 nan 0.000 0.432 130 Y N -0.868 119.454 120.300 0.036 0.000 2.333 130 Y HA -0.139 4.412 4.550 0.001 0.000 0.290 130 Y C 2.354 178.314 175.900 0.100 0.000 1.144 130 Y CA 1.399 59.521 58.100 0.036 0.000 1.228 130 Y CB -1.208 37.226 38.460 -0.044 0.000 0.985 130 Y HN 0.465 nan 8.280 nan 0.000 0.542 131 E N -0.259 119.789 120.200 -0.254 0.000 2.072 131 E HA -0.248 4.103 4.350 0.001 0.000 0.190 131 E C 2.047 178.722 176.600 0.126 0.000 0.982 131 E CA 1.014 57.447 56.400 0.055 0.000 0.803 131 E CB -0.310 29.298 29.700 -0.153 0.000 0.755 131 E HN 0.666 nan 8.360 nan 0.000 0.453 132 H N 0.649 119.688 119.070 -0.052 0.000 2.353 132 H HA -0.049 4.507 4.556 0.001 0.000 0.300 132 H C 1.916 177.255 175.328 0.018 0.000 1.090 132 H CA 1.893 57.924 56.048 -0.029 0.000 1.327 132 H CB -0.212 29.509 29.762 -0.067 0.000 1.383 132 H HN 0.182 nan 8.280 nan 0.000 0.508 133 I N 0.155 120.688 120.570 -0.062 0.000 2.208 133 I HA -0.291 3.879 4.170 0.001 0.000 0.245 133 I C 2.661 178.752 176.117 -0.044 0.000 1.097 133 I CA 1.105 62.352 61.300 -0.088 0.000 1.363 133 I CB -0.527 37.505 38.000 0.053 0.000 1.051 133 I HN 0.444 nan 8.210 nan 0.000 0.413 134 A N 0.423 123.285 122.820 0.070 0.000 1.908 134 A HA -0.228 4.093 4.320 0.001 0.000 0.218 134 A C 2.199 179.771 177.584 -0.020 0.000 1.181 134 A CA 1.687 53.760 52.037 0.061 0.000 0.627 134 A CB -0.541 18.548 19.000 0.149 0.000 0.818 134 A HN 0.467 nan 8.150 nan 0.000 0.445 135 E N -0.121 120.060 120.200 -0.031 0.000 2.072 135 E HA -0.138 4.212 4.350 0.001 0.000 0.191 135 E C 1.965 178.512 176.600 -0.089 0.000 0.985 135 E CA 1.152 57.523 56.400 -0.048 0.000 0.801 135 E CB -0.344 29.350 29.700 -0.010 0.000 0.750 135 E HN 0.643 nan 8.360 nan 0.000 0.452 136 L N 1.326 122.444 121.223 -0.176 0.000 2.131 136 L HA -0.165 4.175 4.340 0.001 0.000 0.210 136 L C 2.342 179.158 176.870 -0.090 0.000 1.092 136 L CA 0.810 55.551 54.840 -0.164 0.000 0.759 136 L CB -0.477 41.423 42.059 -0.265 0.000 0.903 136 L HN 0.196 nan 8.230 nan 0.000 0.435 137 N N 0.241 118.897 118.700 -0.072 0.000 2.515 137 N HA -0.096 4.644 4.740 0.001 0.000 0.185 137 N C 1.204 176.690 175.510 -0.040 0.000 1.109 137 N CA 0.699 53.723 53.050 -0.043 0.000 0.903 137 N CB 0.244 38.716 38.487 -0.025 0.000 0.969 137 N HN 0.423 nan 8.380 nan 0.000 0.450 138 G N 0.654 109.426 108.800 -0.045 0.000 2.153 138 G HA2 -0.247 3.713 3.960 0.001 0.000 0.252 138 G HA3 -0.247 3.713 3.960 0.001 0.000 0.252 138 G C 0.218 175.092 174.900 -0.044 0.000 0.994 138 G CA 0.807 45.883 45.100 -0.039 0.000 0.698 138 G HN 0.513 nan 8.290 nan 0.000 0.521 139 T N -1.397 113.125 114.554 -0.053 0.000 3.658 139 T HA 0.594 4.945 4.350 0.001 0.000 0.245 139 T C -2.089 172.545 174.700 -0.110 0.000 1.292 139 T CA -0.940 61.117 62.100 -0.072 0.000 1.598 139 T CB 2.492 71.320 68.868 -0.066 0.000 0.861 139 T HN 0.259 nan 8.240 nan 0.000 0.663 140 P HA 0.332 nan 4.420 nan 0.000 0.268 140 P C 1.220 178.387 177.300 -0.222 0.000 1.205 140 P CA 0.991 64.021 63.100 -0.117 0.000 0.771 140 P CB 0.790 32.460 31.700 -0.051 0.000 0.858 141 G N 1.977 110.537 108.800 -0.399 0.000 2.304 141 G HA2 -0.285 3.675 3.960 0.001 0.000 0.252 141 G HA3 -0.285 3.675 3.960 0.001 0.000 0.252 141 G C 0.352 174.744 174.900 -0.847 0.000 1.014 141 G CA 0.575 45.354 45.100 -0.535 0.000 0.619 141 G HN 0.746 nan 8.290 nan 0.000 0.525 142 K N 1.428 121.441 120.400 -0.645 0.000 2.262 142 K HA 0.587 4.908 4.320 0.001 0.000 0.288 142 K C -0.551 175.791 176.600 -0.431 0.000 1.090 142 K CA -0.484 55.557 56.287 -0.411 0.000 0.918 142 K CB -0.435 31.945 32.500 -0.200 0.000 1.139 142 K HN 0.326 nan 8.250 nan 0.000 0.462 143 Y N 0.751 121.067 120.300 0.027 0.000 2.630 143 Y HA 0.684 5.234 4.550 0.001 0.000 0.337 143 Y C -0.109 175.791 175.900 -0.000 0.000 1.051 143 Y CA -1.327 56.784 58.100 0.018 0.000 1.121 143 Y CB 2.491 40.960 38.460 0.016 0.000 1.299 143 Y HN 0.446 nan 8.280 nan 0.000 0.498 144 S N 1.409 117.213 115.700 0.173 0.000 2.583 144 S HA 0.377 4.847 4.470 0.001 0.000 0.294 144 S C -1.515 173.120 174.600 0.058 0.000 1.121 144 S CA -0.901 57.350 58.200 0.085 0.000 0.910 144 S CB 0.762 63.989 63.200 0.046 0.000 1.102 144 S HN 0.400 nan 8.310 nan 0.000 0.451 145 M N 4.649 124.291 119.600 0.071 0.000 2.162 145 M HA 0.339 4.819 4.480 0.001 0.000 0.356 145 M C -2.350 174.013 176.300 0.105 0.000 1.303 145 M CA -2.760 52.599 55.300 0.098 0.000 1.116 145 M CB -0.307 32.398 32.600 0.175 0.000 1.632 145 M HN 0.298 nan 8.290 nan 0.000 0.469 146 P HA 0.182 nan 4.420 nan 0.000 0.275 146 P C -0.602 176.757 177.300 0.097 0.000 1.228 146 P CA -0.382 62.742 63.100 0.039 0.000 0.786 146 P CB 0.836 32.548 31.700 0.020 0.000 0.927 147 V N 5.152 125.059 119.914 -0.013 0.000 2.372 147 V HA 0.159 4.279 4.120 0.001 0.000 0.261 147 V C -1.592 174.544 176.094 0.070 0.000 1.055 147 V CA -1.591 60.718 62.300 0.015 0.000 0.930 147 V CB 0.371 32.099 31.823 -0.159 0.000 1.031 147 V HN 0.580 nan 8.190 nan 0.000 0.479 148 P HA 0.156 nan 4.420 nan 0.000 0.271 148 P C -0.460 176.884 177.300 0.073 0.000 1.220 148 P CA -0.266 62.903 63.100 0.116 0.000 0.768 148 P CB 0.812 32.646 31.700 0.222 0.000 0.848 149 M N 2.960 122.586 119.600 0.042 0.000 2.986 149 M HA 0.370 4.850 4.480 0.001 0.000 0.241 149 M C 0.333 176.652 176.300 0.032 0.000 1.191 149 M CA -0.647 54.672 55.300 0.032 0.000 1.143 149 M CB 0.183 32.794 32.600 0.019 0.000 1.242 149 M HN 0.101 nan 8.290 nan 0.000 0.543 150 M N 0.660 120.290 119.600 0.050 0.000 2.227 150 M HA 0.295 4.775 4.480 0.001 0.000 0.349 150 M C 0.033 176.366 176.300 0.054 0.000 1.443 150 M CA -0.150 55.182 55.300 0.053 0.000 1.110 150 M CB 0.112 32.741 32.600 0.049 0.000 1.773 150 M HN 0.682 nan 8.290 nan 0.000 0.463 151 N N 3.626 122.362 118.700 0.060 0.000 2.344 151 N HA 0.034 4.775 4.740 0.001 0.000 0.236 151 N C -0.525 175.052 175.510 0.111 0.000 1.279 151 N CA 0.467 53.574 53.050 0.094 0.000 0.882 151 N CB 1.499 40.046 38.487 0.101 0.000 1.110 151 N HN 1.064 nan 8.380 nan 0.000 0.436 152 I N 0.347 121.017 120.570 0.167 0.000 5.139 152 I HA 0.216 4.387 4.170 0.001 0.000 0.334 152 I C -0.722 175.549 176.117 0.258 0.000 1.217 152 I CA -0.126 61.305 61.300 0.218 0.000 1.448 152 I CB 0.481 38.620 38.000 0.231 0.000 1.538 152 I HN 0.368 nan 8.210 nan 0.000 0.527 153 I N 2.586 123.318 120.570 0.270 0.000 2.466 153 I HA 0.373 4.544 4.170 0.001 0.000 0.289 153 I C -0.957 175.332 176.117 0.286 0.000 1.026 153 I CA -0.449 61.031 61.300 0.299 0.000 1.078 153 I CB 1.485 39.675 38.000 0.317 0.000 1.249 153 I HN 0.093 nan 8.210 nan 0.000 0.429 154 N N 3.748 122.584 118.700 0.228 0.000 2.417 154 N HA 0.803 5.543 4.740 0.001 0.000 0.300 154 N C 0.059 175.678 175.510 0.182 0.000 1.102 154 N CA -0.268 52.893 53.050 0.185 0.000 0.886 154 N CB 3.053 41.634 38.487 0.156 0.000 1.203 154 N HN 0.871 nan 8.380 nan 0.000 0.496 155 G N -1.288 107.599 108.800 0.145 0.000 2.664 155 G HA2 0.569 4.529 3.960 0.001 0.000 0.303 155 G HA3 0.569 4.529 3.960 0.001 0.000 0.303 155 G C 0.111 175.052 174.900 0.067 0.000 1.243 155 G CA 0.186 45.359 45.100 0.122 0.000 0.826 155 G HN 0.748 nan 8.290 nan 0.000 0.498 156 G N -0.132 108.693 108.800 0.042 0.000 2.611 156 G HA2 -0.257 3.704 3.960 0.001 0.000 0.301 156 G HA3 -0.257 3.704 3.960 0.001 0.000 0.301 156 G C 0.691 175.585 174.900 -0.010 0.000 1.233 156 G CA 0.860 45.955 45.100 -0.009 0.000 0.993 156 G HN 0.883 nan 8.290 nan 0.000 0.553 157 E N 1.385 121.538 120.200 -0.078 0.000 2.463 157 E HA 0.111 4.462 4.350 0.001 0.000 0.191 157 E C 1.088 177.736 176.600 0.080 0.000 1.083 157 E CA 0.546 56.918 56.400 -0.046 0.000 0.872 157 E CB -0.208 29.426 29.700 -0.110 0.000 0.966 157 E HN 0.752 nan 8.360 nan 0.000 0.491 158 H N -0.734 118.342 119.070 0.011 0.000 2.649 158 H HA 0.525 5.081 4.556 0.000 0.000 0.258 158 H C -0.275 175.073 175.328 0.034 0.000 1.165 158 H CA -0.198 55.860 56.048 0.017 0.000 1.006 158 H CB 1.014 30.783 29.762 0.013 0.000 1.743 158 H HN 0.052 nan 8.280 nan 0.000 0.609 159 A N -0.178 122.731 122.820 0.147 0.000 2.572 159 A HA 0.321 4.641 4.320 0.001 0.000 0.303 159 A C 0.128 177.761 177.584 0.081 0.000 1.059 159 A CA 0.010 52.111 52.037 0.108 0.000 0.788 159 A CB -0.135 18.936 19.000 0.120 0.000 1.282 159 A HN 0.356 nan 8.150 nan 0.000 0.397 160 D N 0.846 121.286 120.400 0.067 0.000 2.392 160 D HA 0.305 4.945 4.640 0.001 0.000 0.228 160 D C 0.837 177.168 176.300 0.052 0.000 1.003 160 D CA 1.524 55.555 54.000 0.052 0.000 0.917 160 D CB -0.905 39.922 40.800 0.044 0.000 0.890 160 D HN 1.460 nan 8.370 nan 0.000 0.532 161 N N -0.953 117.785 118.700 0.064 0.000 2.267 161 N HA 0.374 5.115 4.740 0.001 0.000 0.226 161 N C 1.054 176.601 175.510 0.061 0.000 1.314 161 N CA 0.426 53.516 53.050 0.065 0.000 0.887 161 N CB -0.614 37.922 38.487 0.083 0.000 1.120 161 N HN 0.798 nan 8.380 nan 0.000 0.440 162 N N -0.363 118.374 118.700 0.060 0.000 2.484 162 N HA 0.443 5.184 4.740 0.001 0.000 0.245 162 N C -0.392 175.165 175.510 0.077 0.000 1.184 162 N CA 0.104 53.188 53.050 0.057 0.000 0.884 162 N CB -0.212 38.304 38.487 0.049 0.000 1.182 162 N HN 0.602 nan 8.380 nan 0.000 0.493 163 V N -1.133 118.836 119.914 0.093 0.000 2.667 163 V HA 0.603 4.724 4.120 0.001 0.000 0.308 163 V C 1.213 177.368 176.094 0.102 0.000 1.048 163 V CA 0.032 62.410 62.300 0.130 0.000 0.928 163 V CB 1.379 33.311 31.823 0.182 0.000 1.004 163 V HN 0.527 nan 8.190 nan 0.000 0.444 164 D N 2.483 122.953 120.400 0.116 0.000 2.262 164 D HA 0.286 4.927 4.640 0.001 0.000 0.212 164 D C 0.981 177.300 176.300 0.033 0.000 0.964 164 D CA 1.015 55.053 54.000 0.064 0.000 0.875 164 D CB -0.089 40.759 40.800 0.079 0.000 0.996 164 D HN 0.859 nan 8.370 nan 0.000 0.497 165 I N 0.579 121.177 120.570 0.047 0.000 2.683 165 I HA 0.550 4.720 4.170 0.001 0.000 0.286 165 I C 2.107 178.136 176.117 -0.146 0.000 1.175 165 I CA 0.760 61.983 61.300 -0.127 0.000 1.429 165 I CB -1.025 36.691 38.000 -0.474 0.000 1.371 165 I HN 0.563 nan 8.210 nan 0.000 0.569 166 Q N 3.476 123.179 119.800 -0.162 0.000 2.119 166 Q HA 0.122 4.462 4.340 0.001 0.000 0.201 166 Q C 0.764 176.727 176.000 -0.061 0.000 0.972 166 Q CA 1.868 57.597 55.803 -0.122 0.000 0.847 166 Q CB -0.410 28.225 28.738 -0.173 0.000 0.903 166 Q HN 1.215 nan 8.270 nan 0.000 0.433 167 E N -3.205 116.884 120.200 -0.185 0.000 2.388 167 E HA 0.635 4.985 4.350 0.001 0.000 0.280 167 E C -1.778 174.631 176.600 -0.318 0.000 1.019 167 E CA -0.965 55.366 56.400 -0.114 0.000 0.806 167 E CB 0.717 30.432 29.700 0.024 0.000 1.246 167 E HN 0.127 nan 8.360 nan 0.000 0.443 168 F N 1.242 121.227 119.950 0.058 0.000 2.507 168 F HA 0.540 5.067 4.527 0.000 0.000 0.325 168 F C -0.055 175.770 175.800 0.042 0.000 1.116 168 F CA -0.510 57.510 58.000 0.034 0.000 0.930 168 F CB 2.012 41.019 39.000 0.013 0.000 1.146 168 F HN 0.345 nan 8.300 nan 0.000 0.447 169 M N 4.879 124.600 119.600 0.201 0.000 2.662 169 M HA 0.649 5.129 4.480 0.001 0.000 0.310 169 M C -0.872 175.494 176.300 0.109 0.000 1.204 169 M CA -0.929 54.448 55.300 0.129 0.000 0.891 169 M CB 2.840 35.486 32.600 0.078 0.000 1.732 169 M HN 0.475 nan 8.290 nan 0.000 0.467 170 I N -0.522 120.095 120.570 0.079 0.000 2.433 170 I HA 0.509 4.679 4.170 0.001 0.000 0.292 170 I C -1.275 174.860 176.117 0.030 0.000 1.001 170 I CA -0.753 60.579 61.300 0.053 0.000 1.119 170 I CB 1.665 39.694 38.000 0.047 0.000 1.289 170 I HN 0.684 nan 8.210 nan 0.000 0.438 171 Q N 6.351 126.166 119.800 0.024 0.000 2.394 171 Q HA 0.380 4.721 4.340 0.001 0.000 0.259 171 Q C -2.427 173.580 176.000 0.012 0.000 1.021 171 Q CA -1.778 54.039 55.803 0.022 0.000 0.805 171 Q CB 1.720 30.471 28.738 0.022 0.000 1.226 171 Q HN 0.482 nan 8.270 nan 0.000 0.476 172 P HA -0.107 nan 4.420 nan 0.000 0.237 172 P C 1.008 178.363 177.300 0.092 0.000 1.701 172 P CA 0.239 63.330 63.100 -0.016 0.000 0.955 172 P CB -0.200 31.464 31.700 -0.060 0.000 1.937 173 V N -1.348 118.600 119.914 0.058 0.000 2.343 173 V HA -0.139 3.981 4.120 0.001 0.000 0.247 173 V C 2.245 178.397 176.094 0.096 0.000 1.051 173 V CA 2.226 64.564 62.300 0.064 0.000 1.036 173 V CB -1.940 29.888 31.823 0.009 0.000 0.654 173 V HN 0.309 nan 8.190 nan 0.000 0.451 174 G N 0.426 109.254 108.800 0.046 0.000 2.535 174 G HA2 0.134 4.094 3.960 0.001 0.000 0.218 174 G HA3 0.134 4.094 3.960 0.001 0.000 0.218 174 G C 0.786 175.724 174.900 0.064 0.000 1.122 174 G CA 0.574 45.700 45.100 0.043 0.000 0.769 174 G HN 1.068 nan 8.290 nan 0.000 0.549 175 A N -0.875 122.001 122.820 0.094 0.000 2.425 175 A HA 0.577 4.898 4.320 0.001 0.000 0.242 175 A C 1.520 179.183 177.584 0.131 0.000 1.077 175 A CA 0.855 52.906 52.037 0.023 0.000 0.781 175 A CB 0.497 19.395 19.000 -0.170 0.000 1.020 175 A HN 0.533 nan 8.150 nan 0.000 0.494 176 K N 0.053 120.454 120.400 0.002 0.000 2.354 176 K HA 0.390 4.711 4.320 0.001 0.000 0.194 176 K C 0.701 177.308 176.600 0.013 0.000 1.045 176 K CA 1.526 57.860 56.287 0.078 0.000 1.026 176 K CB -0.345 32.174 32.500 0.032 0.000 0.866 176 K HN 1.497 nan 8.250 nan 0.000 0.530 177 T N -5.264 109.103 114.554 -0.311 0.000 2.864 177 T HA 0.373 4.724 4.350 0.001 0.000 0.299 177 T C 0.736 174.915 174.700 -0.867 0.000 1.166 177 T CA 0.130 61.983 62.100 -0.411 0.000 1.007 177 T CB 1.266 70.026 68.868 -0.181 0.000 1.219 177 T HN 0.105 nan 8.240 nan 0.000 0.506 178 V N 1.213 120.751 119.914 -0.626 0.000 2.490 178 V HA -0.077 4.043 4.120 0.001 0.000 0.250 178 V C 2.602 178.520 176.094 -0.293 0.000 1.061 178 V CA 2.545 64.566 62.300 -0.466 0.000 1.064 178 V CB -0.783 30.984 31.823 -0.093 0.000 0.670 178 V HN 1.000 nan 8.190 nan 0.000 0.461 179 K N -0.066 120.205 120.400 -0.214 0.000 2.026 179 K HA -0.275 4.045 4.320 0.001 0.000 0.208 179 K C 2.216 178.718 176.600 -0.162 0.000 1.048 179 K CA 2.293 58.494 56.287 -0.143 0.000 0.929 179 K CB -0.354 32.087 32.500 -0.099 0.000 0.713 179 K HN 0.667 nan 8.250 nan 0.000 0.439 180 E N -0.243 119.837 120.200 -0.199 0.000 2.106 180 E HA -0.168 4.182 4.350 0.001 0.000 0.192 180 E C 1.780 178.256 176.600 -0.207 0.000 0.984 180 E CA 0.920 57.221 56.400 -0.167 0.000 0.806 180 E CB -0.129 29.479 29.700 -0.154 0.000 0.750 180 E HN 0.457 nan 8.360 nan 0.000 0.458 181 A N 0.936 123.565 122.820 -0.319 0.000 1.972 181 A HA -0.153 4.167 4.320 0.001 0.000 0.219 181 A C 2.090 179.541 177.584 -0.223 0.000 1.169 181 A CA 1.126 52.998 52.037 -0.275 0.000 0.635 181 A CB -0.500 18.294 19.000 -0.344 0.000 0.810 181 A HN 0.330 nan 8.150 nan 0.000 0.446 182 I N -1.411 119.022 120.570 -0.229 0.000 2.353 182 I HA -0.162 4.008 4.170 0.001 0.000 0.248 182 I C 2.644 178.631 176.117 -0.218 0.000 1.119 182 I CA 1.263 62.393 61.300 -0.283 0.000 1.417 182 I CB -0.261 37.591 38.000 -0.247 0.000 1.078 182 I HN 0.349 nan 8.210 nan 0.000 0.421 183 R N 0.852 121.270 120.500 -0.136 0.000 2.115 183 R HA -0.136 4.204 4.340 0.001 0.000 0.230 183 R C 2.305 178.594 176.300 -0.020 0.000 1.111 183 R CA 1.235 57.302 56.100 -0.054 0.000 0.976 183 R CB -0.069 30.222 30.300 -0.016 0.000 0.870 183 R HN 0.249 nan 8.270 nan 0.000 0.445 184 M N -0.600 118.942 119.600 -0.097 0.000 2.067 184 M HA -0.073 4.408 4.480 0.001 0.000 0.260 184 M C 2.142 178.383 176.300 -0.098 0.000 1.069 184 M CA 2.117 57.312 55.300 -0.175 0.000 1.117 184 M CB -0.304 32.055 32.600 -0.402 0.000 1.334 184 M HN 0.382 nan 8.290 nan 0.000 0.407 185 G N -1.253 107.464 108.800 -0.139 0.000 2.418 185 G HA2 -0.247 3.713 3.960 0.001 0.000 0.217 185 G HA3 -0.247 3.713 3.960 0.001 0.000 0.217 185 G C 1.515 176.385 174.900 -0.050 0.000 1.158 185 G CA 1.176 46.214 45.100 -0.104 0.000 0.771 185 G HN 0.493 nan 8.290 nan 0.000 0.545 186 S N 0.383 116.021 115.700 -0.105 0.000 2.359 186 S HA -0.174 4.297 4.470 0.001 0.000 0.223 186 S C 2.241 176.838 174.600 -0.005 0.000 1.039 186 S CA 2.081 60.214 58.200 -0.112 0.000 1.042 186 S CB -0.390 62.771 63.200 -0.065 0.000 0.915 186 S HN 0.578 nan 8.310 nan 0.000 0.439 187 E N -0.143 120.154 120.200 0.162 0.000 2.058 187 E HA -0.122 4.228 4.350 0.001 0.000 0.194 187 E C 2.164 178.994 176.600 0.383 0.000 0.997 187 E CA 1.608 58.196 56.400 0.314 0.000 0.801 187 E CB -0.250 29.690 29.700 0.399 0.000 0.746 187 E HN 0.426 nan 8.360 nan 0.000 0.450 188 V N 0.930 121.038 119.914 0.323 0.000 2.407 188 V HA -0.239 3.881 4.120 0.001 0.000 0.248 188 V C 1.984 178.235 176.094 0.261 0.000 1.055 188 V CA 1.656 64.135 62.300 0.298 0.000 1.049 188 V CB -0.537 31.410 31.823 0.205 0.000 0.662 188 V HN 0.251 nan 8.190 nan 0.000 0.455 189 F N 0.847 120.822 119.950 0.042 0.000 2.126 189 F HA -0.211 4.316 4.527 0.001 0.000 0.299 189 F C 2.547 178.418 175.800 0.117 0.000 1.096 189 F CA 2.016 60.035 58.000 0.033 0.000 1.255 189 F CB -0.435 38.453 39.000 -0.186 0.000 0.997 189 F HN 0.249 nan 8.300 nan 0.000 0.479 190 H N -1.437 117.688 119.070 0.092 0.000 2.395 190 H HA -0.072 4.484 4.556 0.001 0.000 0.299 190 H C 2.189 177.416 175.328 -0.168 0.000 1.070 190 H CA 1.979 57.970 56.048 -0.096 0.000 1.356 190 H CB -0.924 28.797 29.762 -0.068 0.000 1.401 190 H HN 0.465 nan 8.280 nan 0.000 0.524 191 H N -0.233 118.897 119.070 0.101 0.000 2.395 191 H HA -0.065 4.491 4.556 0.001 0.000 0.299 191 H C 2.151 177.451 175.328 -0.046 0.000 1.070 191 H CA 0.742 56.807 56.048 0.029 0.000 1.356 191 H CB 0.075 29.866 29.762 0.048 0.000 1.401 191 H HN 0.070 nan 8.280 nan 0.000 0.524 192 L N 0.527 121.785 121.223 0.058 0.000 2.187 192 L HA -0.119 4.222 4.340 0.001 0.000 0.213 192 L C 2.196 178.888 176.870 -0.297 0.000 1.100 192 L CA 1.464 56.265 54.840 -0.066 0.000 0.765 192 L CB -0.562 41.508 42.059 0.018 0.000 0.904 192 L HN 0.267 nan 8.230 nan 0.000 0.437 193 A N -0.846 121.757 122.820 -0.362 0.000 1.897 193 A HA -0.152 4.168 4.320 0.001 0.000 0.215 193 A C 2.288 179.724 177.584 -0.246 0.000 1.181 193 A CA 1.447 53.202 52.037 -0.469 0.000 0.620 193 A CB -0.369 18.428 19.000 -0.337 0.000 0.821 193 A HN 0.463 nan 8.150 nan 0.000 0.443 194 K N -0.253 120.065 120.400 -0.136 0.000 2.211 194 K HA -0.030 4.291 4.320 0.001 0.000 0.203 194 K C 1.753 178.314 176.600 -0.065 0.000 1.050 194 K CA 1.254 57.496 56.287 -0.075 0.000 0.945 194 K CB -0.190 32.301 32.500 -0.016 0.000 0.732 194 K HN 0.343 nan 8.250 nan 0.000 0.451 195 V N 1.546 121.416 119.914 -0.073 0.000 2.346 195 V HA -0.162 3.958 4.120 0.001 0.000 0.244 195 V C 2.132 178.169 176.094 -0.095 0.000 1.037 195 V CA 1.288 63.550 62.300 -0.064 0.000 1.029 195 V CB -0.338 31.455 31.823 -0.050 0.000 0.663 195 V HN 0.243 nan 8.190 nan 0.000 0.454 196 L N 0.486 121.613 121.223 -0.160 0.000 2.131 196 L HA -0.165 4.175 4.340 0.001 0.000 0.210 196 L C 2.891 179.686 176.870 -0.126 0.000 1.092 196 L CA 1.921 56.661 54.840 -0.166 0.000 0.759 196 L CB -0.770 41.116 42.059 -0.289 0.000 0.903 196 L HN 0.454 nan 8.230 nan 0.000 0.435 197 K N 0.176 120.500 120.400 -0.126 0.000 2.228 197 K HA 0.177 4.498 4.320 0.001 0.000 0.202 197 K C 2.013 178.579 176.600 -0.058 0.000 1.051 197 K CA 0.959 57.194 56.287 -0.086 0.000 0.960 197 K CB -0.815 31.633 32.500 -0.086 0.000 0.743 197 K HN 0.375 nan 8.250 nan 0.000 0.458 198 A N 0.125 122.912 122.820 -0.055 0.000 2.248 198 A HA 0.294 4.614 4.320 0.001 0.000 0.210 198 A C 2.023 179.588 177.584 -0.032 0.000 1.174 198 A CA 1.767 53.782 52.037 -0.037 0.000 0.750 198 A CB -0.461 18.521 19.000 -0.031 0.000 0.780 198 A HN 0.674 nan 8.150 nan 0.000 0.478 199 K N -1.526 118.852 120.400 -0.038 0.000 2.564 199 K HA 0.476 4.796 4.320 0.001 0.000 0.201 199 K C 0.982 177.567 176.600 -0.026 0.000 1.086 199 K CA 0.756 57.026 56.287 -0.028 0.000 1.062 199 K CB -0.939 31.544 32.500 -0.028 0.000 0.849 199 K HN 1.759 nan 8.250 nan 0.000 0.529 200 G N 1.719 110.501 108.800 -0.031 0.000 2.323 200 G HA2 -0.245 3.716 3.960 0.001 0.000 0.292 200 G HA3 -0.245 3.716 3.960 0.001 0.000 0.292 200 G C 0.179 175.065 174.900 -0.024 0.000 1.040 200 G CA 0.751 45.836 45.100 -0.025 0.000 0.942 200 G HN 0.549 nan 8.290 nan 0.000 0.506 201 M N -0.200 119.377 119.600 -0.039 0.000 2.423 201 M HA 0.242 4.722 4.480 0.001 0.000 0.335 201 M C 0.782 177.059 176.300 -0.038 0.000 1.177 201 M CA -0.700 54.580 55.300 -0.033 0.000 1.038 201 M CB 1.268 33.842 32.600 -0.044 0.000 1.641 201 M HN 0.286 nan 8.290 nan 0.000 0.455 202 N N 0.630 119.327 118.700 -0.005 0.000 2.356 202 N HA -0.028 4.712 4.740 0.001 0.000 0.252 202 N C -0.138 175.379 175.510 0.012 0.000 1.241 202 N CA 0.398 53.459 53.050 0.018 0.000 0.861 202 N CB 0.752 39.269 38.487 0.050 0.000 1.075 202 N HN 0.609 nan 8.380 nan 0.000 0.461 203 T N 1.543 116.114 114.554 0.027 0.000 3.054 203 T HA 0.168 4.518 4.350 0.001 0.000 0.255 203 T C 0.490 175.352 174.700 0.270 0.000 1.035 203 T CA -0.378 61.749 62.100 0.045 0.000 0.941 203 T CB 0.299 69.149 68.868 -0.031 0.000 1.026 203 T HN 0.644 nan 8.240 nan 0.000 0.533 204 A N 2.291 125.224 122.820 0.188 0.000 2.498 204 A HA 0.510 4.830 4.320 0.001 0.000 0.239 204 A C 0.729 178.433 177.584 0.200 0.000 1.068 204 A CA -0.510 51.629 52.037 0.169 0.000 0.766 204 A CB -0.007 19.057 19.000 0.107 0.000 1.003 204 A HN 0.412 nan 8.150 nan 0.000 0.497 205 V N 1.037 121.034 119.914 0.138 0.000 2.997 205 V HA 0.859 4.980 4.120 0.001 0.000 0.311 205 V C 0.727 176.851 176.094 0.049 0.000 1.066 205 V CA -0.056 62.285 62.300 0.069 0.000 1.039 205 V CB 0.957 32.809 31.823 0.049 0.000 1.081 205 V HN 1.206 nan 8.190 nan 0.000 0.467 206 G N 0.481 109.294 108.800 0.022 0.000 2.753 206 G HA2 0.378 4.339 3.960 0.001 0.000 0.285 206 G HA3 0.378 4.339 3.960 0.001 0.000 0.285 206 G C 0.086 174.972 174.900 -0.023 0.000 1.344 206 G CA -0.083 45.019 45.100 0.003 0.000 1.050 206 G HN 0.710 nan 8.290 nan 0.000 0.532 207 D N 0.016 120.380 120.400 -0.060 0.000 2.133 207 D HA -0.120 4.521 4.640 0.001 0.000 0.195 207 D C 2.096 178.365 176.300 -0.051 0.000 0.997 207 D CA 1.097 55.053 54.000 -0.074 0.000 0.840 207 D CB 0.160 40.879 40.800 -0.136 0.000 0.947 207 D HN 0.430 nan 8.370 nan 0.000 0.452 208 E N -0.391 119.786 120.200 -0.037 0.000 2.347 208 E HA 0.005 4.355 4.350 0.001 0.000 0.196 208 E C 1.589 178.196 176.600 0.012 0.000 1.008 208 E CA 0.845 57.262 56.400 0.028 0.000 0.852 208 E CB 0.203 29.939 29.700 0.062 0.000 0.783 208 E HN 0.414 nan 8.360 nan 0.000 0.505 209 G N 0.738 109.526 108.800 -0.020 0.000 2.175 209 G HA2 -0.223 3.737 3.960 0.001 0.000 0.244 209 G HA3 -0.223 3.737 3.960 0.001 0.000 0.244 209 G C 0.579 175.429 174.900 -0.083 0.000 0.982 209 G CA 0.116 45.184 45.100 -0.053 0.000 0.641 209 G HN 0.561 nan 8.290 nan 0.000 0.527 210 G N -1.055 107.710 108.800 -0.058 0.000 2.531 210 G HA2 0.639 4.600 3.960 0.001 0.000 0.313 210 G HA3 0.639 4.600 3.960 0.001 0.000 0.313 210 G C -0.298 174.516 174.900 -0.143 0.000 1.238 210 G CA -0.944 44.094 45.100 -0.103 0.000 0.994 210 G HN 0.265 nan 8.290 nan 0.000 0.493 211 Y N -0.967 119.441 120.300 0.180 0.000 2.307 211 Y HA 0.493 5.043 4.550 0.001 0.000 0.324 211 Y C 0.765 176.725 175.900 0.099 0.000 1.238 211 Y CA -0.377 57.786 58.100 0.105 0.000 1.280 211 Y CB 1.851 40.341 38.460 0.050 0.000 1.248 211 Y HN 0.541 nan 8.280 nan 0.000 0.508 212 A N 2.722 125.686 122.820 0.240 0.000 3.365 212 A HA 0.357 4.677 4.320 0.001 0.000 0.258 212 A C -2.766 174.897 177.584 0.132 0.000 0.964 212 A CA -1.166 50.971 52.037 0.167 0.000 0.988 212 A CB -0.525 18.552 19.000 0.130 0.000 1.193 212 A HN 0.482 nan 8.150 nan 0.000 0.508 213 P HA 0.267 nan 4.420 nan 0.000 0.280 213 P C 0.046 177.386 177.300 0.066 0.000 1.244 213 P CA 0.113 63.257 63.100 0.074 0.000 0.784 213 P CB 0.371 32.095 31.700 0.040 0.000 0.913 214 N N 4.087 122.819 118.700 0.054 0.000 2.418 214 N HA 0.134 4.875 4.740 0.001 0.000 0.277 214 N C 0.133 175.669 175.510 0.043 0.000 1.317 214 N CA 0.068 53.148 53.050 0.050 0.000 0.922 214 N CB -0.622 37.889 38.487 0.040 0.000 1.194 214 N HN 0.382 nan 8.380 nan 0.000 0.485 215 L N 1.408 122.662 121.223 0.053 0.000 2.352 215 L HA 0.636 4.976 4.340 0.001 0.000 0.269 215 L C 2.052 178.950 176.870 0.047 0.000 1.034 215 L CA -0.774 54.093 54.840 0.045 0.000 0.806 215 L CB 1.836 43.925 42.059 0.051 0.000 1.244 215 L HN 0.594 nan 8.230 nan 0.000 0.447 216 G N -0.066 108.757 108.800 0.040 0.000 2.424 216 G HA2 0.148 4.108 3.960 0.001 0.000 0.214 216 G HA3 0.148 4.108 3.960 0.001 0.000 0.214 216 G C 0.539 175.473 174.900 0.056 0.000 1.202 216 G CA 0.996 46.121 45.100 0.042 0.000 0.793 216 G HN 0.735 nan 8.290 nan 0.000 0.534 217 S N -1.001 114.737 115.700 0.063 0.000 2.851 217 S HA 0.524 4.994 4.470 0.001 0.000 0.317 217 S C 0.703 175.365 174.600 0.105 0.000 1.144 217 S CA -0.126 58.127 58.200 0.089 0.000 0.862 217 S CB 0.404 63.659 63.200 0.093 0.000 1.259 217 S HN 0.227 nan 8.310 nan 0.000 0.564 218 N N 0.205 118.995 118.700 0.150 0.000 2.333 218 N HA 0.092 4.833 4.740 0.001 0.000 0.178 218 N C 1.850 177.393 175.510 0.056 0.000 1.018 218 N CA 0.902 54.065 53.050 0.189 0.000 0.882 218 N CB -0.017 38.653 38.487 0.306 0.000 0.984 218 N HN 0.631 nan 8.380 nan 0.000 0.434 219 A N 1.481 124.341 122.820 0.068 0.000 1.969 219 A HA -0.177 4.144 4.320 0.001 0.000 0.218 219 A C 2.058 179.621 177.584 -0.035 0.000 1.169 219 A CA 1.153 53.213 52.037 0.037 0.000 0.635 219 A CB -0.382 18.686 19.000 0.115 0.000 0.810 219 A HN 0.360 nan 8.150 nan 0.000 0.445 220 E N 0.115 120.302 120.200 -0.021 0.000 2.047 220 E HA -0.091 4.260 4.350 0.001 0.000 0.191 220 E C 2.113 178.642 176.600 -0.119 0.000 0.987 220 E CA 1.066 57.443 56.400 -0.038 0.000 0.799 220 E CB -0.307 29.392 29.700 -0.003 0.000 0.752 220 E HN 0.498 nan 8.360 nan 0.000 0.449 221 A N 1.157 123.877 122.820 -0.166 0.000 1.892 221 A HA -0.204 4.117 4.320 0.001 0.000 0.218 221 A C 2.228 179.523 177.584 -0.483 0.000 1.188 221 A CA 1.618 53.493 52.037 -0.270 0.000 0.631 221 A CB -0.893 17.940 19.000 -0.278 0.000 0.822 221 A HN 0.354 nan 8.150 nan 0.000 0.447 222 L N -0.870 119.924 121.223 -0.715 0.000 2.131 222 L HA -0.202 4.138 4.340 0.001 0.000 0.210 222 L C 3.024 179.564 176.870 -0.551 0.000 1.092 222 L CA 1.005 55.301 54.840 -0.906 0.000 0.759 222 L CB -0.477 40.748 42.059 -1.391 0.000 0.903 222 L HN 0.453 nan 8.230 nan 0.000 0.435 223 A N -0.330 122.330 122.820 -0.267 0.000 1.898 223 A HA -0.109 4.212 4.320 0.001 0.000 0.216 223 A C 2.307 179.853 177.584 -0.063 0.000 1.181 223 A CA 1.573 53.580 52.037 -0.049 0.000 0.620 223 A CB -0.712 18.295 19.000 0.011 0.000 0.819 223 A HN 0.184 nan 8.150 nan 0.000 0.442 224 V N 0.524 120.379 119.914 -0.098 0.000 2.295 224 V HA -0.286 3.834 4.120 0.001 0.000 0.246 224 V C 2.405 178.464 176.094 -0.058 0.000 1.049 224 V CA 2.078 64.337 62.300 -0.069 0.000 1.024 224 V CB -0.935 30.846 31.823 -0.070 0.000 0.648 224 V HN 0.573 nan 8.190 nan 0.000 0.447 225 I N 0.918 121.430 120.570 -0.096 0.000 2.179 225 I HA -0.202 3.968 4.170 0.001 0.000 0.242 225 I C 2.772 178.875 176.117 -0.023 0.000 1.088 225 I CA 1.471 62.738 61.300 -0.055 0.000 1.357 225 I CB -0.782 37.153 38.000 -0.110 0.000 1.051 225 I HN 0.262 nan 8.210 nan 0.000 0.409 226 A N 0.460 123.258 122.820 -0.037 0.000 1.892 226 A HA -0.297 4.023 4.320 0.001 0.000 0.218 226 A C 2.364 179.968 177.584 0.032 0.000 1.188 226 A CA 2.190 54.250 52.037 0.039 0.000 0.631 226 A CB -0.737 18.342 19.000 0.130 0.000 0.822 226 A HN 0.511 nan 8.150 nan 0.000 0.447 227 E N -0.439 119.769 120.200 0.013 0.000 2.051 227 E HA -0.118 4.232 4.350 0.001 0.000 0.192 227 E C 2.279 178.875 176.600 -0.006 0.000 0.991 227 E CA 0.938 57.339 56.400 0.002 0.000 0.799 227 E CB -0.258 29.439 29.700 -0.006 0.000 0.748 227 E HN 0.546 nan 8.360 nan 0.000 0.449 228 A N 0.638 123.465 122.820 0.011 0.000 1.892 228 A HA -0.205 4.116 4.320 0.001 0.000 0.218 228 A C 2.426 180.025 177.584 0.026 0.000 1.188 228 A CA 1.859 53.920 52.037 0.039 0.000 0.631 228 A CB -0.924 18.122 19.000 0.077 0.000 0.822 228 A HN 0.226 nan 8.150 nan 0.000 0.447 229 V N 0.246 120.194 119.914 0.057 0.000 2.287 229 V HA -0.273 3.847 4.120 0.001 0.000 0.248 229 V C 3.168 179.290 176.094 0.046 0.000 1.053 229 V CA 2.979 65.341 62.300 0.104 0.000 1.027 229 V CB -1.430 30.454 31.823 0.103 0.000 0.646 229 V HN 0.780 nan 8.190 nan 0.000 0.447 230 K N 0.276 120.676 120.400 0.000 0.000 2.026 230 K HA -0.096 4.225 4.320 0.001 0.000 0.208 230 K C 2.283 178.804 176.600 -0.132 0.000 1.048 230 K CA 1.999 58.261 56.287 -0.041 0.000 0.929 230 K CB -1.372 31.112 32.500 -0.026 0.000 0.713 230 K HN 0.617 nan 8.250 nan 0.000 0.439 231 A N 0.893 123.609 122.820 -0.173 0.000 1.978 231 A HA 0.253 4.573 4.320 0.001 0.000 0.220 231 A C 2.674 179.860 177.584 -0.664 0.000 1.170 231 A CA 1.965 53.815 52.037 -0.312 0.000 0.636 231 A CB -0.693 18.165 19.000 -0.237 0.000 0.810 231 A HN 1.005 nan 8.150 nan 0.000 0.448 232 A N -1.818 120.609 122.820 -0.655 0.000 2.206 232 A HA 0.386 4.706 4.320 0.001 0.000 0.211 232 A C 1.760 178.986 177.584 -0.596 0.000 1.158 232 A CA 1.281 52.931 52.037 -0.645 0.000 0.761 232 A CB -0.906 18.073 19.000 -0.034 0.000 0.801 232 A HN 1.939 nan 8.150 nan 0.000 0.473 233 G N -2.594 105.923 108.800 -0.471 0.000 2.142 233 G HA2 -0.224 3.736 3.960 0.001 0.000 0.225 233 G HA3 -0.224 3.736 3.960 0.001 0.000 0.225 233 G C -0.297 174.294 174.900 -0.515 0.000 1.015 233 G CA 0.263 45.089 45.100 -0.456 0.000 0.716 233 G HN 0.416 nan 8.290 nan 0.000 0.508 234 Y N 0.246 120.522 120.300 -0.041 0.000 2.524 234 Y HA 0.574 5.124 4.550 0.001 0.000 0.344 234 Y C 0.454 176.346 175.900 -0.013 0.000 1.012 234 Y CA -1.538 56.552 58.100 -0.016 0.000 1.068 234 Y CB 1.247 39.705 38.460 -0.004 0.000 1.249 234 Y HN 0.345 nan 8.280 nan 0.000 0.468 235 E N 1.363 121.669 120.200 0.176 0.000 2.109 235 E HA 0.621 4.971 4.350 0.001 0.000 0.278 235 E C -0.569 176.082 176.600 0.085 0.000 0.954 235 E CA -0.852 55.604 56.400 0.094 0.000 0.779 235 E CB 1.056 30.794 29.700 0.064 0.000 1.093 235 E HN 0.666 nan 8.360 nan 0.000 0.401 236 L N 2.809 124.076 121.223 0.073 0.000 2.540 236 L HA 0.383 4.723 4.340 0.001 0.000 0.276 236 L C 1.515 178.416 176.870 0.053 0.000 1.212 236 L CA 0.882 55.763 54.840 0.068 0.000 0.893 236 L CB -1.147 40.960 42.059 0.080 0.000 1.138 236 L HN 1.000 nan 8.230 nan 0.000 0.491 237 G N 0.137 108.966 108.800 0.048 0.000 2.729 237 G HA2 -0.158 3.803 3.960 0.001 0.000 0.216 237 G HA3 -0.158 3.803 3.960 0.001 0.000 0.216 237 G C 1.298 176.214 174.900 0.027 0.000 1.252 237 G CA 1.459 46.580 45.100 0.035 0.000 0.751 237 G HN 1.922 nan 8.290 nan 0.000 0.527 238 K N -0.136 120.282 120.400 0.030 0.000 2.099 238 K HA 0.270 4.590 4.320 0.001 0.000 0.203 238 K C 2.066 178.683 176.600 0.030 0.000 1.047 238 K CA 1.979 58.283 56.287 0.028 0.000 0.963 238 K CB -0.626 31.893 32.500 0.032 0.000 0.759 238 K HN 0.424 nan 8.250 nan 0.000 0.451 239 D N -0.765 119.658 120.400 0.037 0.000 2.269 239 D HA 0.191 4.832 4.640 0.001 0.000 0.220 239 D C 0.092 176.373 176.300 -0.031 0.000 0.962 239 D CA 0.698 54.706 54.000 0.013 0.000 0.884 239 D CB 0.517 41.349 40.800 0.054 0.000 1.023 239 D HN 0.401 nan 8.370 nan 0.000 0.484 240 I N 1.460 122.023 120.570 -0.011 0.000 2.476 240 I HA 0.088 4.259 4.170 0.001 0.000 0.281 240 I C 0.119 176.247 176.117 0.018 0.000 1.040 240 I CA -0.480 60.809 61.300 -0.018 0.000 1.094 240 I CB 2.001 39.976 38.000 -0.042 0.000 1.219 240 I HN -0.173 nan 8.210 nan 0.000 0.450 241 T N 4.236 118.801 114.554 0.019 0.000 2.816 241 T HA 0.680 5.030 4.350 0.001 0.000 0.282 241 T C -0.194 174.531 174.700 0.041 0.000 0.993 241 T CA -0.654 61.465 62.100 0.032 0.000 0.994 241 T CB 1.360 70.242 68.868 0.023 0.000 1.025 241 T HN 0.315 nan 8.240 nan 0.000 0.529 242 L N 0.978 122.235 121.223 0.056 0.000 2.325 242 L HA 0.700 5.040 4.340 0.001 0.000 0.278 242 L C 0.019 176.934 176.870 0.075 0.000 1.023 242 L CA -1.298 53.585 54.840 0.072 0.000 0.811 242 L CB 1.715 43.820 42.059 0.077 0.000 1.249 242 L HN 0.961 nan 8.230 nan 0.000 0.431 243 A N 4.913 127.784 122.820 0.085 0.000 2.335 243 A HA 0.776 5.096 4.320 0.001 0.000 0.304 243 A C -0.409 177.219 177.584 0.073 0.000 1.118 243 A CA -0.635 51.440 52.037 0.063 0.000 0.757 243 A CB 1.372 20.396 19.000 0.040 0.000 1.188 243 A HN 0.781 nan 8.150 nan 0.000 0.460 244 M N 0.886 120.509 119.600 0.037 0.000 2.753 244 M HA 0.763 5.243 4.480 0.001 0.000 0.299 244 M C -1.067 175.168 176.300 -0.109 0.000 1.219 244 M CA -0.586 54.671 55.300 -0.071 0.000 0.900 244 M CB 1.793 34.349 32.600 -0.073 0.000 1.628 244 M HN 0.446 nan 8.290 nan 0.000 0.502 245 D N 0.054 120.329 120.400 -0.208 0.000 2.336 245 D HA 0.387 5.028 4.640 0.001 0.000 0.248 245 D C 0.422 176.644 176.300 -0.131 0.000 1.326 245 D CA -0.322 53.603 54.000 -0.125 0.000 0.973 245 D CB 1.528 42.272 40.800 -0.093 0.000 1.255 245 D HN 0.924 nan 8.370 nan 0.000 0.558 246 C N 3.210 122.483 119.300 -0.045 0.000 2.436 246 C HA 0.380 4.840 4.460 0.001 0.000 0.277 246 C C 1.694 176.678 174.990 -0.010 0.000 1.241 246 C CA 1.421 60.462 59.018 0.037 0.000 1.721 246 C CB -0.925 26.939 27.740 0.207 0.000 2.043 246 C HN 1.013 nan 8.230 nan 0.000 0.472 247 A N -0.697 122.111 122.820 -0.019 0.000 2.687 247 A HA 0.182 4.503 4.320 0.001 0.000 0.299 247 A C 1.017 178.561 177.584 -0.067 0.000 1.497 247 A CA 1.250 53.254 52.037 -0.056 0.000 0.751 247 A CB -1.833 17.107 19.000 -0.099 0.000 1.048 247 A HN 2.516 nan 8.150 nan 0.000 0.464 248 A N -0.056 122.738 122.820 -0.043 0.000 2.478 248 A HA 0.439 4.760 4.320 0.001 0.000 0.239 248 A C 1.578 179.097 177.584 -0.107 0.000 1.480 248 A CA 1.026 52.996 52.037 -0.112 0.000 1.308 248 A CB -0.758 18.153 19.000 -0.148 0.000 0.899 248 A HN 1.156 nan 8.150 nan 0.000 0.600 249 S N -0.378 115.267 115.700 -0.092 0.000 2.470 249 S HA 0.030 4.500 4.470 0.001 0.000 0.225 249 S C 0.727 175.276 174.600 -0.084 0.000 1.006 249 S CA 0.640 58.792 58.200 -0.080 0.000 0.934 249 S CB 0.079 63.237 63.200 -0.070 0.000 0.778 249 S HN 0.774 nan 8.310 nan 0.000 0.517 255 G N -1.002 107.779 108.800 -0.031 0.000 3.597 255 G HA2 0.394 4.354 3.960 0.001 0.000 0.202 255 G HA3 0.394 4.354 3.960 0.001 0.000 0.202 255 G C 0.940 175.821 174.900 -0.033 0.000 1.702 255 G CA 1.307 46.391 45.100 -0.027 0.000 1.354 255 G HN 1.682 nan 8.290 nan 0.000 0.609 256 K N -1.176 119.197 120.400 -0.045 0.000 2.208 256 K HA 0.946 5.266 4.320 0.001 0.000 0.241 256 K C -0.281 176.263 176.600 -0.094 0.000 1.087 256 K CA 0.327 56.580 56.287 -0.057 0.000 0.883 256 K CB 0.307 32.777 32.500 -0.050 0.000 1.360 256 K HN 2.101 nan 8.250 nan 0.000 0.496 257 Y N -0.101 120.118 120.300 -0.134 0.000 2.447 257 Y HA 0.682 5.232 4.550 0.001 0.000 0.325 257 Y C 0.355 176.114 175.900 -0.236 0.000 0.976 257 Y CA -1.424 56.546 58.100 -0.218 0.000 1.280 257 Y CB -0.222 38.027 38.460 -0.351 0.000 1.104 257 Y HN 1.264 nan 8.280 nan 0.000 0.486 258 V N 3.103 122.911 119.914 -0.178 0.000 2.881 258 V HA 0.662 4.783 4.120 0.001 0.000 0.303 258 V C -0.069 175.918 176.094 -0.179 0.000 1.070 258 V CA -0.777 61.431 62.300 -0.153 0.000 1.074 258 V CB 1.405 33.167 31.823 -0.101 0.000 1.012 258 V HN 0.774 nan 8.190 nan 0.000 0.482 259 L N 4.826 125.957 121.223 -0.155 0.000 2.294 259 L HA 0.488 4.828 4.340 0.001 0.000 0.283 259 L C 1.229 178.062 176.870 -0.061 0.000 1.015 259 L CA 0.101 54.865 54.840 -0.126 0.000 0.831 259 L CB 0.554 42.516 42.059 -0.162 0.000 1.217 259 L HN 0.901 nan 8.230 nan 0.000 0.420 260 A N 2.894 125.692 122.820 -0.037 0.000 2.216 260 A HA 0.209 4.529 4.320 0.001 0.000 0.214 260 A C 1.457 179.050 177.584 0.016 0.000 1.160 260 A CA 1.354 53.385 52.037 -0.011 0.000 0.725 260 A CB -0.102 18.895 19.000 -0.005 0.000 0.784 260 A HN 0.821 nan 8.150 nan 0.000 0.472 261 G N -1.076 107.744 108.800 0.033 0.000 2.694 261 G HA2 0.424 4.384 3.960 0.001 0.000 0.212 261 G HA3 0.424 4.384 3.960 0.001 0.000 0.212 261 G C 0.371 175.311 174.900 0.066 0.000 2.030 261 G CA 0.414 45.553 45.100 0.066 0.000 0.731 261 G HN 0.541 nan 8.290 nan 0.000 0.795 262 E N 0.605 120.875 120.200 0.116 0.000 2.238 262 E HA 0.468 4.818 4.350 0.001 0.000 0.264 262 E C 0.743 177.345 176.600 0.003 0.000 1.136 262 E CA 0.018 56.494 56.400 0.127 0.000 0.929 262 E CB -0.896 28.999 29.700 0.325 0.000 1.010 262 E HN 2.204 nan 8.360 nan 0.000 0.440 263 G N 1.303 110.105 108.800 0.002 0.000 2.694 263 G HA2 0.055 4.015 3.960 0.001 0.000 0.247 263 G HA3 0.055 4.015 3.960 0.001 0.000 0.247 263 G C 0.564 175.424 174.900 -0.067 0.000 0.989 263 G CA 0.682 45.756 45.100 -0.042 0.000 1.252 263 G HN 1.665 nan 8.290 nan 0.000 0.483 264 N N -0.236 118.441 118.700 -0.038 0.000 2.567 264 N HA 0.543 5.283 4.740 0.001 0.000 0.195 264 N C 1.126 176.605 175.510 -0.051 0.000 1.242 264 N CA 2.109 55.133 53.050 -0.042 0.000 0.884 264 N CB -0.176 38.298 38.487 -0.023 0.000 1.007 264 N HN 1.654 nan 8.380 nan 0.000 0.450 265 K N -0.117 120.247 120.400 -0.059 0.000 2.098 265 K HA 0.842 5.162 4.320 0.001 0.000 0.261 265 K C 0.459 177.015 176.600 -0.074 0.000 0.987 265 K CA -0.154 56.100 56.287 -0.054 0.000 0.916 265 K CB 0.593 33.068 32.500 -0.041 0.000 1.039 265 K HN 0.832 nan 8.250 nan 0.000 0.455 266 A N 0.893 123.676 122.820 -0.061 0.000 2.545 266 A HA 0.531 4.852 4.320 0.001 0.000 0.297 266 A C 0.400 177.948 177.584 -0.061 0.000 1.340 266 A CA 0.036 52.032 52.037 -0.069 0.000 1.016 266 A CB -1.723 17.245 19.000 -0.053 0.000 1.122 266 A HN 1.701 nan 8.150 nan 0.000 0.537 267 F N 2.411 122.313 119.950 -0.079 0.000 2.456 267 F HA 0.513 5.040 4.527 0.001 0.000 0.358 267 F C 1.126 176.919 175.800 -0.012 0.000 1.095 267 F CA -0.306 57.670 58.000 -0.039 0.000 1.216 267 F CB -0.539 38.441 39.000 -0.033 0.000 1.125 267 F HN 0.934 nan 8.300 nan 0.000 0.549 268 T N 0.640 115.202 114.554 0.013 0.000 2.734 268 T HA 0.387 4.738 4.350 0.001 0.000 0.314 268 T C 1.660 176.392 174.700 0.054 0.000 1.057 268 T CA 0.398 62.510 62.100 0.021 0.000 1.047 268 T CB 0.376 69.258 68.868 0.023 0.000 0.991 268 T HN 1.865 nan 8.240 nan 0.000 0.540 269 S N 0.496 116.225 115.700 0.047 0.000 2.374 269 S HA -0.045 4.426 4.470 0.001 0.000 0.227 269 S C 2.324 176.985 174.600 0.102 0.000 1.037 269 S CA 2.177 60.421 58.200 0.073 0.000 1.024 269 S CB -1.591 61.637 63.200 0.046 0.000 0.861 269 S HN 1.134 nan 8.310 nan 0.000 0.456 270 E N 0.040 120.284 120.200 0.074 0.000 2.358 270 E HA 0.216 4.566 4.350 0.001 0.000 0.195 270 E C 1.888 178.539 176.600 0.085 0.000 1.010 270 E CA 1.492 57.933 56.400 0.069 0.000 0.856 270 E CB -1.443 28.285 29.700 0.046 0.000 0.795 270 E HN 0.929 nan 8.360 nan 0.000 0.504 271 E N -0.333 119.928 120.200 0.101 0.000 2.046 271 E HA 0.039 4.389 4.350 0.001 0.000 0.190 271 E C 1.846 178.562 176.600 0.193 0.000 0.982 271 E CA 1.027 57.496 56.400 0.116 0.000 0.800 271 E CB -0.761 28.988 29.700 0.081 0.000 0.756 271 E HN 0.619 nan 8.360 nan 0.000 0.449 272 F N 2.026 122.006 119.950 0.050 0.000 2.293 272 F HA 0.040 4.568 4.527 0.001 0.000 0.300 272 F C 2.681 178.591 175.800 0.183 0.000 1.086 272 F CA 2.255 60.319 58.000 0.108 0.000 1.375 272 F CB -0.671 38.355 39.000 0.043 0.000 1.045 272 F HN 0.322 nan 8.300 nan 0.000 0.516 273 T N -1.198 113.394 114.554 0.063 0.000 2.643 273 T HA -0.241 4.109 4.350 0.001 0.000 0.264 273 T C 1.988 176.650 174.700 -0.063 0.000 1.045 273 T CA 2.694 64.767 62.100 -0.044 0.000 1.155 273 T CB -1.648 67.232 68.868 0.020 0.000 0.863 273 T HN 0.545 nan 8.240 nan 0.000 0.420 274 H N -0.643 118.434 119.070 0.012 0.000 2.456 274 H HA 0.162 4.718 4.556 0.001 0.000 0.296 274 H C 2.076 177.415 175.328 0.018 0.000 1.079 274 H CA 1.729 57.784 56.048 0.012 0.000 1.322 274 H CB -0.881 28.907 29.762 0.043 0.000 1.388 274 H HN 0.591 nan 8.280 nan 0.000 0.538 275 F N 1.286 121.170 119.950 -0.110 0.000 2.095 275 F HA -0.125 4.403 4.527 0.001 0.000 0.298 275 F C 2.244 177.944 175.800 -0.166 0.000 1.104 275 F CA 1.837 59.773 58.000 -0.106 0.000 1.232 275 F CB -0.548 38.407 39.000 -0.074 0.000 0.987 275 F HN 0.308 nan 8.300 nan 0.000 0.475 276 L N 0.328 121.324 121.223 -0.379 0.000 2.141 276 L HA -0.122 4.218 4.340 0.001 0.000 0.209 276 L C 2.819 179.530 176.870 -0.264 0.000 1.094 276 L CA 1.477 56.066 54.840 -0.419 0.000 0.763 276 L CB -1.702 40.122 42.059 -0.391 0.000 0.908 276 L HN 0.321 nan 8.230 nan 0.000 0.437 277 E N 0.738 120.828 120.200 -0.183 0.000 2.267 277 E HA -0.228 4.122 4.350 0.001 0.000 0.197 277 E C 2.099 178.629 176.600 -0.117 0.000 0.998 277 E CA 1.562 57.893 56.400 -0.116 0.000 0.830 277 E CB -0.903 28.753 29.700 -0.074 0.000 0.751 277 E HN 0.709 nan 8.360 nan 0.000 0.491 278 E N 0.354 120.455 120.200 -0.166 0.000 2.122 278 E HA 0.197 4.547 4.350 0.001 0.000 0.190 278 E C 2.167 178.675 176.600 -0.154 0.000 0.977 278 E CA 0.762 57.074 56.400 -0.148 0.000 0.820 278 E CB -0.554 29.052 29.700 -0.156 0.000 0.770 278 E HN 0.587 nan 8.360 nan 0.000 0.462 279 L N 1.378 122.468 121.223 -0.221 0.000 2.131 279 L HA -0.093 4.247 4.340 0.001 0.000 0.210 279 L C 3.075 179.941 176.870 -0.006 0.000 1.092 279 L CA 1.932 56.704 54.840 -0.114 0.000 0.759 279 L CB -0.591 41.361 42.059 -0.178 0.000 0.903 279 L HN 0.545 nan 8.230 nan 0.000 0.435 280 T N -3.224 111.300 114.554 -0.049 0.000 3.023 280 T HA -0.052 4.298 4.350 0.001 0.000 0.266 280 T C 2.072 176.760 174.700 -0.020 0.000 1.093 280 T CA 1.215 63.306 62.100 -0.015 0.000 1.129 280 T CB -0.149 68.698 68.868 -0.036 0.000 0.899 280 T HN 0.336 nan 8.240 nan 0.000 0.491 281 K N 0.647 121.018 120.400 -0.049 0.000 2.137 281 K HA 0.311 4.631 4.320 0.001 0.000 0.202 281 K C 2.634 179.180 176.600 -0.089 0.000 1.052 281 K CA 1.325 57.576 56.287 -0.060 0.000 0.961 281 K CB -1.535 30.926 32.500 -0.064 0.000 0.741 281 K HN 0.708 nan 8.250 nan 0.000 0.452 282 Q N -0.732 119.000 119.800 -0.114 0.000 2.096 282 Q HA 0.214 4.555 4.340 0.001 0.000 0.197 282 Q C 0.566 176.320 176.000 -0.410 0.000 0.964 282 Q CA 1.176 56.827 55.803 -0.253 0.000 0.838 282 Q CB -0.282 28.311 28.738 -0.241 0.000 0.906 282 Q HN 0.769 nan 8.270 nan 0.000 0.444 283 Y N -0.788 119.484 120.300 -0.047 0.000 2.485 283 Y HA 0.413 4.963 4.550 0.000 0.000 0.345 283 Y C -2.041 173.845 175.900 -0.023 0.000 0.998 283 Y CA -2.667 55.413 58.100 -0.034 0.000 1.059 283 Y CB 2.504 40.941 38.460 -0.037 0.000 1.234 283 Y HN 0.020 nan 8.280 nan 0.000 0.461 284 P HA 0.083 nan 4.420 nan 0.000 0.238 284 P C -0.415 176.934 177.300 0.081 0.000 1.714 284 P CA 0.636 63.785 63.100 0.083 0.000 0.908 284 P CB -0.670 31.070 31.700 0.067 0.000 1.893 285 I N 1.547 122.171 120.570 0.089 0.000 2.311 285 I HA -0.014 4.156 4.170 0.001 0.000 0.297 285 I C 1.779 177.917 176.117 0.035 0.000 1.131 285 I CA -0.292 61.051 61.300 0.072 0.000 1.289 285 I CB 1.032 39.082 38.000 0.083 0.000 1.446 285 I HN -0.035 nan 8.210 nan 0.000 0.524 286 V N 1.667 121.597 119.914 0.027 0.000 3.649 286 V HA 0.207 4.327 4.120 0.001 0.000 0.275 286 V C 0.618 176.712 176.094 0.000 0.000 1.281 286 V CA 0.153 62.458 62.300 0.007 0.000 1.143 286 V CB 0.113 31.938 31.823 0.003 0.000 0.892 286 V HN 0.614 nan 8.190 nan 0.000 0.441 287 S N 0.208 115.913 115.700 0.008 0.000 2.614 287 S HA 0.765 5.235 4.470 0.001 0.000 0.275 287 S C -1.121 173.479 174.600 0.001 0.000 1.161 287 S CA -0.580 57.620 58.200 0.001 0.000 0.969 287 S CB 1.485 64.688 63.200 0.005 0.000 1.059 287 S HN 0.359 nan 8.310 nan 0.000 0.482 288 I N 3.574 124.139 120.570 -0.008 0.000 2.439 288 I HA 0.403 4.574 4.170 0.001 0.000 0.285 288 I C -0.182 175.931 176.117 -0.007 0.000 1.021 288 I CA -0.499 60.793 61.300 -0.013 0.000 1.091 288 I CB 1.888 39.873 38.000 -0.025 0.000 1.242 288 I HN 0.606 nan 8.210 nan 0.000 0.439 289 E N 6.683 126.878 120.200 -0.008 0.000 2.174 289 E HA 0.141 4.492 4.350 0.001 0.000 0.282 289 E C -0.976 175.621 176.600 -0.005 0.000 0.992 289 E CA -0.394 56.004 56.400 -0.004 0.000 0.803 289 E CB 0.749 30.447 29.700 -0.004 0.000 1.090 289 E HN 0.507 nan 8.360 nan 0.000 0.396 290 D N 3.384 123.775 120.400 -0.014 0.000 3.508 290 D HA -0.146 4.494 4.640 0.001 0.000 0.232 290 D C 0.672 176.993 176.300 0.035 0.000 1.131 290 D CA 0.841 54.830 54.000 -0.018 0.000 1.040 290 D CB -0.801 39.982 40.800 -0.028 0.000 0.879 290 D HN 0.835 nan 8.370 nan 0.000 0.407 291 G N -0.373 108.451 108.800 0.040 0.000 2.498 291 G HA2 0.270 4.230 3.960 0.001 0.000 0.219 291 G HA3 0.270 4.230 3.960 0.001 0.000 0.219 291 G C 0.916 175.949 174.900 0.220 0.000 1.119 291 G CA 1.607 46.767 45.100 0.100 0.000 0.766 291 G HN 0.902 nan 8.290 nan 0.000 0.552 292 L N -1.346 119.951 121.223 0.123 0.000 3.048 292 L HA 0.649 4.989 4.340 0.001 0.000 0.290 292 L C -0.835 176.039 176.870 0.005 0.000 0.967 292 L CA -0.455 54.443 54.840 0.097 0.000 1.033 292 L CB 0.038 42.169 42.059 0.121 0.000 1.616 292 L HN -0.026 nan 8.230 nan 0.000 0.357 293 D N 0.209 120.596 120.400 -0.021 0.000 2.458 293 D HA 0.449 5.089 4.640 0.001 0.000 0.243 293 D C 1.425 177.698 176.300 -0.045 0.000 1.146 293 D CA 1.239 55.214 54.000 -0.041 0.000 0.877 293 D CB 1.667 42.440 40.800 -0.044 0.000 1.176 293 D HN 1.131 nan 8.370 nan 0.000 0.461 294 E N 1.731 121.894 120.200 -0.062 0.000 2.333 294 E HA -0.171 4.179 4.350 0.001 0.000 0.198 294 E C 1.834 178.400 176.600 -0.058 0.000 1.007 294 E CA 1.433 57.784 56.400 -0.083 0.000 0.845 294 E CB -0.728 28.915 29.700 -0.094 0.000 0.766 294 E HN 0.523 nan 8.360 nan 0.000 0.507 295 S N -0.249 115.427 115.700 -0.039 0.000 2.436 295 S HA -0.043 4.427 4.470 0.001 0.000 0.228 295 S C 1.079 175.669 174.600 -0.017 0.000 1.014 295 S CA 0.749 58.934 58.200 -0.025 0.000 0.950 295 S CB -0.063 63.124 63.200 -0.022 0.000 0.784 295 S HN 0.413 nan 8.310 nan 0.000 0.504 296 D N 1.108 121.498 120.400 -0.017 0.000 2.558 296 D HA 0.353 4.993 4.640 0.001 0.000 0.221 296 D C 0.999 177.299 176.300 -0.000 0.000 1.143 296 D CA 0.210 54.207 54.000 -0.005 0.000 1.010 296 D CB -0.485 40.315 40.800 0.001 0.000 1.068 296 D HN 0.479 nan 8.370 nan 0.000 0.511 297 W N 2.079 123.381 121.300 0.003 0.000 2.436 297 W HA -0.041 4.619 4.660 0.001 0.000 0.284 297 W C 1.762 178.295 176.519 0.023 0.000 1.225 297 W CA 0.728 58.081 57.345 0.013 0.000 1.271 297 W CB -0.492 28.982 29.460 0.022 0.000 1.114 297 W HN 0.296 nan 8.180 nan 0.000 0.559 298 D N -0.009 120.403 120.400 0.020 0.000 2.149 298 D HA -0.122 4.519 4.640 0.001 0.000 0.198 298 D C 2.401 178.716 176.300 0.025 0.000 0.990 298 D CA 2.207 56.221 54.000 0.022 0.000 0.839 298 D CB -1.112 39.698 40.800 0.018 0.000 0.948 298 D HN 0.437 nan 8.370 nan 0.000 0.460 299 G N 0.186 109.002 108.800 0.026 0.000 2.396 299 G HA2 -0.139 3.822 3.960 0.001 0.000 0.214 299 G HA3 -0.139 3.822 3.960 0.001 0.000 0.214 299 G C 1.889 176.809 174.900 0.034 0.000 1.166 299 G CA 0.937 46.057 45.100 0.034 0.000 0.793 299 G HN 0.383 nan 8.290 nan 0.000 0.533 300 F N 1.342 121.309 119.950 0.028 0.000 2.126 300 F HA 0.225 4.752 4.527 0.001 0.000 0.299 300 F C 3.034 178.856 175.800 0.037 0.000 1.096 300 F CA 1.913 59.929 58.000 0.027 0.000 1.255 300 F CB -1.174 37.833 39.000 0.012 0.000 0.997 300 F HN 0.448 nan 8.300 nan 0.000 0.479 301 A N -0.966 121.879 122.820 0.042 0.000 1.933 301 A HA -0.002 4.319 4.320 0.001 0.000 0.218 301 A C 2.391 179.995 177.584 0.034 0.000 1.175 301 A CA 2.461 54.525 52.037 0.046 0.000 0.628 301 A CB -1.849 17.178 19.000 0.044 0.000 0.814 301 A HN 1.521 nan 8.150 nan 0.000 0.444 302 Y N -2.211 118.107 120.300 0.029 0.000 2.420 302 Y HA 0.198 4.749 4.550 0.001 0.000 0.292 302 Y C 2.809 178.721 175.900 0.020 0.000 1.119 302 Y CA 1.769 59.883 58.100 0.024 0.000 1.229 302 Y CB -1.345 37.130 38.460 0.025 0.000 1.026 302 Y HN 0.649 nan 8.280 nan 0.000 0.554 303 Q N -0.186 119.627 119.800 0.022 0.000 2.172 303 Q HA -0.147 4.194 4.340 0.001 0.000 0.200 303 Q C 2.015 178.017 176.000 0.004 0.000 0.964 303 Q CA 2.034 57.846 55.803 0.014 0.000 0.855 303 Q CB -1.597 27.154 28.738 0.022 0.000 0.918 303 Q HN 0.723 nan 8.270 nan 0.000 0.444 304 T N -0.072 114.488 114.554 0.010 0.000 3.035 304 T HA 0.143 4.493 4.350 0.001 0.000 0.259 304 T C 2.260 176.959 174.700 -0.002 0.000 1.078 304 T CA 1.113 63.214 62.100 0.001 0.000 1.132 304 T CB -0.050 68.826 68.868 0.014 0.000 0.900 304 T HN 0.694 nan 8.240 nan 0.000 0.480 305 K N 0.956 121.360 120.400 0.007 0.000 2.555 305 K HA 0.521 4.842 4.320 0.001 0.000 0.193 305 K C 1.898 178.497 176.600 -0.001 0.000 1.032 305 K CA 1.031 57.322 56.287 0.006 0.000 1.004 305 K CB -1.345 31.163 32.500 0.012 0.000 0.804 305 K HN 0.547 nan 8.250 nan 0.000 0.496 306 V N -1.601 118.310 119.914 -0.005 0.000 3.371 306 V HA 0.379 4.499 4.120 0.001 0.000 0.246 306 V C 2.077 178.159 176.094 -0.019 0.000 1.303 306 V CA 0.432 62.726 62.300 -0.010 0.000 1.156 306 V CB 0.274 32.092 31.823 -0.008 0.000 0.929 306 V HN 0.232 nan 8.190 nan 0.000 0.459 307 L N -0.086 121.123 121.223 -0.023 0.000 2.467 307 L HA 0.264 4.605 4.340 0.001 0.000 0.213 307 L C 2.626 179.475 176.870 -0.034 0.000 1.053 307 L CA 1.110 55.931 54.840 -0.031 0.000 0.847 307 L CB -0.399 41.637 42.059 -0.038 0.000 1.075 307 L HN 0.418 nan 8.230 nan 0.000 0.479 308 G N 0.381 109.160 108.800 -0.034 0.000 2.606 308 G HA2 -0.309 3.651 3.960 0.001 0.000 0.223 308 G HA3 -0.309 3.651 3.960 0.001 0.000 0.223 308 G C 1.068 175.937 174.900 -0.050 0.000 1.106 308 G CA 1.315 46.385 45.100 -0.049 0.000 0.745 308 G HN 0.326 nan 8.290 nan 0.000 0.597 309 D N -0.668 119.711 120.400 -0.036 0.000 2.347 309 D HA 0.038 4.678 4.640 0.001 0.000 0.215 309 D C 2.050 178.331 176.300 -0.032 0.000 0.976 309 D CA 0.831 54.812 54.000 -0.032 0.000 0.884 309 D CB 0.270 41.056 40.800 -0.023 0.000 0.915 309 D HN 0.431 nan 8.370 nan 0.000 0.526 310 K N -0.713 119.667 120.400 -0.032 0.000 2.548 310 K HA 0.125 4.445 4.320 0.001 0.000 0.209 310 K C -0.118 176.463 176.600 -0.030 0.000 1.420 310 K CA -0.064 56.205 56.287 -0.029 0.000 0.985 310 K CB 1.251 33.736 32.500 -0.025 0.000 1.249 310 K HN -0.125 nan 8.250 nan 0.000 0.557 311 I N 1.449 121.999 120.570 -0.034 0.000 2.562 311 I HA 0.207 4.377 4.170 0.001 0.000 0.301 311 I C -0.303 175.790 176.117 -0.040 0.000 1.003 311 I CA -0.578 60.703 61.300 -0.032 0.000 1.127 311 I CB 1.800 39.781 38.000 -0.032 0.000 1.304 311 I HN -0.022 nan 8.210 nan 0.000 0.446 312 Q N 4.659 124.438 119.800 -0.035 0.000 2.295 312 Q HA 0.655 4.995 4.340 0.001 0.000 0.259 312 Q C -1.224 174.757 176.000 -0.032 0.000 0.976 312 Q CA -0.512 55.266 55.803 -0.042 0.000 0.923 312 Q CB 1.077 29.796 28.738 -0.033 0.000 1.185 312 Q HN 0.750 nan 8.270 nan 0.000 0.410 313 L N 4.507 125.705 121.223 -0.040 0.000 2.264 313 L HA 0.586 4.927 4.340 0.001 0.000 0.287 313 L C -0.392 176.491 176.870 0.022 0.000 1.039 313 L CA -0.750 54.081 54.840 -0.015 0.000 0.829 313 L CB 1.088 43.137 42.059 -0.017 0.000 1.211 313 L HN 0.573 nan 8.230 nan 0.000 0.427 314 V N 2.453 122.389 119.914 0.037 0.000 2.567 314 V HA 0.782 4.902 4.120 0.001 0.000 0.289 314 V C 1.092 177.235 176.094 0.081 0.000 1.049 314 V CA -0.205 62.145 62.300 0.085 0.000 0.969 314 V CB 1.557 33.414 31.823 0.057 0.000 0.995 314 V HN 0.997 nan 8.190 nan 0.000 0.471 315 G N 1.670 110.576 108.800 0.176 0.000 2.603 315 G HA2 0.396 4.357 3.960 0.001 0.000 0.324 315 G HA3 0.396 4.357 3.960 0.001 0.000 0.324 315 G C 0.020 174.949 174.900 0.048 0.000 1.178 315 G CA -0.133 44.941 45.100 -0.044 0.000 1.023 315 G HN 0.799 nan 8.290 nan 0.000 0.482 316 D N 1.547 121.939 120.400 -0.014 0.000 2.255 316 D HA -0.105 4.536 4.640 0.001 0.000 0.224 316 D C 1.544 177.838 176.300 -0.010 0.000 0.997 316 D CA 0.641 54.651 54.000 0.017 0.000 0.906 316 D CB 0.256 41.061 40.800 0.008 0.000 1.047 316 D HN 0.282 nan 8.370 nan 0.000 0.458 317 D N -0.299 120.071 120.400 -0.051 0.000 2.323 317 D HA -0.057 4.584 4.640 0.001 0.000 0.209 317 D C 2.168 178.412 176.300 -0.094 0.000 0.973 317 D CA -0.018 53.950 54.000 -0.052 0.000 0.874 317 D CB 0.170 40.939 40.800 -0.052 0.000 0.930 317 D HN 0.265 nan 8.370 nan 0.000 0.521 318 L N -0.455 120.645 121.223 -0.206 0.000 2.023 318 L HA -0.131 4.210 4.340 0.001 0.000 0.205 318 L C 1.756 178.451 176.870 -0.293 0.000 1.073 318 L CA 1.086 55.709 54.840 -0.362 0.000 0.745 318 L CB -0.155 41.480 42.059 -0.706 0.000 0.900 318 L HN -0.061 nan 8.230 nan 0.000 0.435 319 F N -0.523 119.443 119.950 0.028 0.000 2.698 319 F HA 0.107 4.634 4.527 0.001 0.000 0.295 319 F C 1.449 177.259 175.800 0.015 0.000 1.124 319 F CA 0.214 58.227 58.000 0.022 0.000 1.426 319 F CB -0.749 38.268 39.000 0.029 0.000 1.120 319 F HN -0.037 nan 8.300 nan 0.000 0.583 320 V N -0.725 119.279 119.914 0.150 0.000 5.482 320 V HA -0.374 3.746 4.120 0.001 0.000 0.262 320 V C 0.458 176.615 176.094 0.105 0.000 0.664 320 V CA 0.464 62.822 62.300 0.096 0.000 0.609 320 V CB -3.278 28.580 31.823 0.059 0.000 0.306 320 V HN 0.569 nan 8.190 nan 0.000 0.731 321 T N -1.181 113.449 114.554 0.126 0.000 3.830 321 T HA -0.284 4.066 4.350 0.001 0.000 0.351 321 T C 0.312 175.055 174.700 0.071 0.000 0.758 321 T CA 1.624 63.778 62.100 0.089 0.000 1.857 321 T CB -1.506 67.404 68.868 0.070 0.000 1.864 321 T HN 1.262 nan 8.240 nan 0.000 0.772 322 N N 0.884 119.635 118.700 0.085 0.000 2.443 322 N HA 0.252 4.992 4.740 0.001 0.000 0.269 322 N C 1.311 176.839 175.510 0.029 0.000 0.985 322 N CA 0.317 53.401 53.050 0.057 0.000 0.921 322 N CB 1.793 40.320 38.487 0.066 0.000 1.195 322 N HN 0.343 nan 8.380 nan 0.000 0.492 323 T N 1.505 116.056 114.554 -0.005 0.000 2.759 323 T HA -0.145 4.205 4.350 0.001 0.000 0.269 323 T C 1.482 176.161 174.700 -0.035 0.000 1.042 323 T CA 1.131 63.205 62.100 -0.044 0.000 1.140 323 T CB 0.043 68.885 68.868 -0.042 0.000 0.864 323 T HN 0.490 nan 8.240 nan 0.000 0.455 324 K N 0.949 121.347 120.400 -0.005 0.000 2.020 324 K HA -0.027 4.294 4.320 0.001 0.000 0.212 324 K C 2.321 178.934 176.600 0.021 0.000 1.050 324 K CA 1.894 58.183 56.287 0.004 0.000 0.929 324 K CB -0.458 32.051 32.500 0.014 0.000 0.714 324 K HN 0.417 nan 8.250 nan 0.000 0.443 325 I N 0.644 121.251 120.570 0.061 0.000 2.353 325 I HA -0.208 3.963 4.170 0.001 0.000 0.248 325 I C 2.324 178.539 176.117 0.163 0.000 1.119 325 I CA 0.467 61.846 61.300 0.131 0.000 1.417 325 I CB -0.141 37.971 38.000 0.188 0.000 1.078 325 I HN 0.089 nan 8.210 nan 0.000 0.421 326 L N 1.098 122.336 121.223 0.026 0.000 2.191 326 L HA -0.182 4.159 4.340 0.001 0.000 0.212 326 L C 2.351 179.034 176.870 -0.312 0.000 1.103 326 L CA 1.816 56.444 54.840 -0.353 0.000 0.769 326 L CB -0.591 41.185 42.059 -0.473 0.000 0.908 326 L HN 0.079 nan 8.230 nan 0.000 0.438 327 K N -0.403 119.901 120.400 -0.160 0.000 2.007 327 K HA -0.217 4.104 4.320 0.001 0.000 0.206 327 K C 2.074 178.626 176.600 -0.081 0.000 1.047 327 K CA 1.557 57.760 56.287 -0.139 0.000 0.937 327 K CB -0.143 32.304 32.500 -0.087 0.000 0.718 327 K HN 0.450 nan 8.250 nan 0.000 0.438 328 E N -0.622 119.568 120.200 -0.017 0.000 2.333 328 E HA -0.127 4.223 4.350 0.001 0.000 0.198 328 E C 1.560 178.197 176.600 0.061 0.000 1.007 328 E CA 0.963 57.376 56.400 0.021 0.000 0.845 328 E CB 0.006 29.730 29.700 0.040 0.000 0.766 328 E HN 0.473 nan 8.360 nan 0.000 0.507 329 G N 0.630 109.484 108.800 0.090 0.000 2.453 329 G HA2 -0.100 3.860 3.960 0.001 0.000 0.215 329 G HA3 -0.100 3.860 3.960 0.001 0.000 0.215 329 G C 1.501 176.479 174.900 0.130 0.000 1.147 329 G CA 0.114 45.350 45.100 0.228 0.000 0.802 329 G HN 0.195 nan 8.290 nan 0.000 0.535 330 I N 1.121 121.635 120.570 -0.093 0.000 2.353 330 I HA 0.008 4.178 4.170 0.001 0.000 0.248 330 I C 3.253 179.374 176.117 0.008 0.000 1.119 330 I CA 1.411 62.621 61.300 -0.150 0.000 1.417 330 I CB -0.168 37.570 38.000 -0.436 0.000 1.078 330 I HN 0.345 nan 8.210 nan 0.000 0.421 331 E N 1.433 121.629 120.200 -0.006 0.000 2.072 331 E HA -0.156 4.195 4.350 0.001 0.000 0.190 331 E C 1.902 178.530 176.600 0.047 0.000 0.982 331 E CA 0.887 57.296 56.400 0.016 0.000 0.803 331 E CB -0.499 29.201 29.700 0.000 0.000 0.755 331 E HN 0.463 nan 8.360 nan 0.000 0.453 332 K N -0.253 120.184 120.400 0.063 0.000 2.589 332 K HA 0.258 4.578 4.320 0.001 0.000 0.204 332 K C 0.844 177.502 176.600 0.096 0.000 1.029 332 K CA 0.249 56.578 56.287 0.071 0.000 1.177 332 K CB -0.221 32.322 32.500 0.071 0.000 0.902 332 K HN 0.429 nan 8.250 nan 0.000 0.501 333 G N 2.123 110.992 108.800 0.115 0.000 2.421 333 G HA2 -0.238 3.722 3.960 0.001 0.000 0.300 333 G HA3 -0.238 3.722 3.960 0.001 0.000 0.300 333 G C -0.001 174.991 174.900 0.154 0.000 0.974 333 G CA 0.027 45.208 45.100 0.135 0.000 1.062 333 G HN 0.246 nan 8.290 nan 0.000 0.514 334 I N 0.390 121.098 120.570 0.231 0.000 2.321 334 I HA 0.606 4.777 4.170 0.001 0.000 0.291 334 I C 1.116 177.461 176.117 0.380 0.000 0.998 334 I CA 0.300 61.748 61.300 0.247 0.000 1.227 334 I CB 0.131 38.282 38.000 0.251 0.000 1.368 334 I HN 1.301 nan 8.210 nan 0.000 0.466 335 A N 5.355 128.304 122.820 0.214 0.000 6.500 335 A HA -0.163 4.157 4.320 0.001 0.000 0.250 335 A C 0.498 178.061 177.584 -0.035 0.000 2.143 335 A CA 0.965 53.107 52.037 0.175 0.000 0.705 335 A CB -1.562 17.659 19.000 0.367 0.000 1.015 335 A HN 1.481 nan 8.150 nan 0.000 0.374 336 N N -1.300 117.224 118.700 -0.294 0.000 2.228 336 N HA 0.593 5.333 4.740 0.001 0.000 0.237 336 N C -0.303 174.789 175.510 -0.697 0.000 1.382 336 N CA 1.583 53.983 53.050 -1.083 0.000 0.787 336 N CB 0.423 38.556 38.487 -0.591 0.000 1.320 336 N HN 2.257 nan 8.380 nan 0.000 0.507 337 S N -0.398 115.226 115.700 -0.125 0.000 2.567 337 S HA 0.816 5.286 4.470 0.001 0.000 0.270 337 S C -2.124 172.656 174.600 0.299 0.000 1.152 337 S CA -0.275 57.982 58.200 0.096 0.000 0.835 337 S CB 1.278 64.493 63.200 0.026 0.000 1.115 337 S HN 0.768 nan 8.310 nan 0.000 0.459 338 I N 2.651 123.358 120.570 0.228 0.000 2.769 338 I HA 0.624 4.794 4.170 0.001 0.000 0.298 338 I C -1.803 174.403 176.117 0.149 0.000 1.128 338 I CA -1.080 60.378 61.300 0.263 0.000 1.031 338 I CB 1.676 39.779 38.000 0.171 0.000 1.235 338 I HN 0.659 nan 8.210 nan 0.000 0.423 339 L N 7.714 129.026 121.223 0.147 0.000 2.276 339 L HA 0.475 4.816 4.340 0.001 0.000 0.286 339 L C -0.782 176.119 176.870 0.052 0.000 1.061 339 L CA -0.249 54.636 54.840 0.075 0.000 0.807 339 L CB 0.982 43.079 42.059 0.064 0.000 1.177 339 L HN 0.331 nan 8.230 nan 0.000 0.429 340 I N 5.514 126.087 120.570 0.005 0.000 2.297 340 I HA 0.272 4.443 4.170 0.001 0.000 0.291 340 I C -0.113 175.941 176.117 -0.105 0.000 1.033 340 I CA -0.310 60.974 61.300 -0.027 0.000 1.253 340 I CB 0.694 38.672 38.000 -0.036 0.000 1.396 340 I HN 0.559 nan 8.210 nan 0.000 0.476 341 K N 6.710 127.066 120.400 -0.075 0.000 2.575 341 K HA 0.242 4.562 4.320 0.001 0.000 0.236 341 K C 0.715 177.322 176.600 0.012 0.000 0.976 341 K CA -0.526 55.682 56.287 -0.131 0.000 0.985 341 K CB 1.100 33.580 32.500 -0.034 0.000 1.198 341 K HN 0.358 nan 8.250 nan 0.000 0.464 342 F N 1.669 121.635 119.950 0.027 0.000 2.250 342 F HA -0.234 4.293 4.527 0.001 0.000 0.301 342 F C 1.580 177.392 175.800 0.020 0.000 1.077 342 F CA 0.971 58.984 58.000 0.022 0.000 1.348 342 F CB -1.057 37.954 39.000 0.019 0.000 1.040 342 F HN 0.460 nan 8.300 nan 0.000 0.509 343 N N 1.182 120.269 118.700 0.645 0.000 2.459 343 N HA -0.205 4.536 4.740 0.001 0.000 0.181 343 N C 1.623 177.231 175.510 0.163 0.000 1.046 343 N CA 1.113 54.343 53.050 0.300 0.000 0.904 343 N CB -0.614 38.036 38.487 0.271 0.000 0.964 343 N HN 0.654 nan 8.380 nan 0.000 0.444 344 Q N -0.521 119.368 119.800 0.149 0.000 2.331 344 Q HA 0.103 4.443 4.340 0.001 0.000 0.203 344 Q C 1.451 177.501 176.000 0.083 0.000 0.944 344 Q CA 0.424 56.282 55.803 0.091 0.000 0.892 344 Q CB 0.147 28.927 28.738 0.071 0.000 0.983 344 Q HN 0.347 nan 8.270 nan 0.000 0.482 345 I N -1.988 118.643 120.570 0.102 0.000 3.172 345 I HA 0.269 4.440 4.170 0.001 0.000 0.278 345 I C 1.202 177.359 176.117 0.068 0.000 1.174 345 I CA 1.588 62.935 61.300 0.079 0.000 1.445 345 I CB 0.879 38.928 38.000 0.081 0.000 1.175 345 I HN 0.248 nan 8.210 nan 0.000 0.447 346 G N -0.006 108.841 108.800 0.077 0.000 2.612 346 G HA2 -0.157 3.803 3.960 0.001 0.000 0.200 346 G HA3 -0.157 3.803 3.960 0.001 0.000 0.200 346 G C 0.395 175.310 174.900 0.025 0.000 1.053 346 G CA 0.264 45.393 45.100 0.049 0.000 0.707 346 G HN 0.848 nan 8.290 nan 0.000 0.497 347 S N -0.500 115.219 115.700 0.031 0.000 2.697 347 S HA 0.753 5.223 4.470 0.001 0.000 0.289 347 S C 0.682 175.296 174.600 0.022 0.000 1.149 347 S CA 0.092 58.296 58.200 0.006 0.000 0.850 347 S CB 2.006 65.214 63.200 0.013 0.000 1.151 347 S HN 1.179 nan 8.310 nan 0.000 0.491 348 L N 1.243 122.466 121.223 -0.000 0.000 2.072 348 L HA 0.136 4.476 4.340 0.001 0.000 0.205 348 L C 2.302 179.192 176.870 0.034 0.000 1.079 348 L CA 2.299 57.155 54.840 0.026 0.000 0.752 348 L CB -1.617 40.443 42.059 0.002 0.000 0.906 348 L HN 0.947 nan 8.230 nan 0.000 0.436 349 T N -0.266 114.298 114.554 0.017 0.000 2.720 349 T HA -0.197 4.154 4.350 0.001 0.000 0.268 349 T C 1.674 176.384 174.700 0.017 0.000 1.037 349 T CA 1.908 64.014 62.100 0.011 0.000 1.144 349 T CB -0.235 68.637 68.868 0.007 0.000 0.864 349 T HN 0.468 nan 8.240 nan 0.000 0.444 350 E N 0.356 120.571 120.200 0.025 0.000 2.204 350 E HA -0.073 4.277 4.350 0.001 0.000 0.194 350 E C 2.349 178.972 176.600 0.038 0.000 0.989 350 E CA 1.122 57.538 56.400 0.027 0.000 0.824 350 E CB -0.140 29.579 29.700 0.032 0.000 0.756 350 E HN 0.395 nan 8.360 nan 0.000 0.477 351 T N 1.310 115.901 114.554 0.062 0.000 2.857 351 T HA -0.058 4.292 4.350 0.001 0.000 0.266 351 T C 1.889 176.618 174.700 0.049 0.000 1.048 351 T CA 0.660 62.809 62.100 0.081 0.000 1.139 351 T CB -0.062 68.899 68.868 0.155 0.000 0.874 351 T HN 0.094 nan 8.240 nan 0.000 0.455 352 L N 0.721 121.966 121.223 0.037 0.000 2.201 352 L HA 0.011 4.352 4.340 0.001 0.000 0.212 352 L C 2.939 179.809 176.870 0.000 0.000 1.105 352 L CA 0.887 55.737 54.840 0.017 0.000 0.775 352 L CB -0.565 41.498 42.059 0.006 0.000 0.913 352 L HN 0.232 nan 8.230 nan 0.000 0.440 353 A N -0.042 122.777 122.820 -0.001 0.000 1.968 353 A HA -0.017 4.303 4.320 0.001 0.000 0.217 353 A C 2.492 180.060 177.584 -0.027 0.000 1.169 353 A CA 1.380 53.408 52.037 -0.015 0.000 0.638 353 A CB -0.430 18.563 19.000 -0.012 0.000 0.812 353 A HN 0.362 nan 8.150 nan 0.000 0.446 354 A N -0.226 122.583 122.820 -0.018 0.000 1.970 354 A HA 0.090 4.410 4.320 0.001 0.000 0.216 354 A C 2.003 179.562 177.584 -0.043 0.000 1.170 354 A CA 1.183 53.199 52.037 -0.035 0.000 0.645 354 A CB -0.450 18.544 19.000 -0.010 0.000 0.816 354 A HN 0.468 nan 8.150 nan 0.000 0.447 355 I N -0.717 119.841 120.570 -0.020 0.000 2.500 355 I HA -0.160 4.011 4.170 0.001 0.000 0.252 355 I C 2.444 178.545 176.117 -0.027 0.000 1.142 355 I CA 1.306 62.596 61.300 -0.016 0.000 1.451 355 I CB -0.130 37.871 38.000 0.001 0.000 1.093 355 I HN 0.325 nan 8.210 nan 0.000 0.430 356 K N 1.171 121.552 120.400 -0.031 0.000 2.103 356 K HA -0.168 4.152 4.320 0.001 0.000 0.204 356 K C 2.244 178.811 176.600 -0.056 0.000 1.052 356 K CA 1.208 57.473 56.287 -0.036 0.000 0.945 356 K CB 0.039 32.519 32.500 -0.033 0.000 0.722 356 K HN 0.174 nan 8.250 nan 0.000 0.443 357 M N 0.271 119.823 119.600 -0.079 0.000 2.099 357 M HA -0.115 4.365 4.480 0.001 0.000 0.262 357 M C 2.006 178.207 176.300 -0.164 0.000 1.067 357 M CA 1.696 56.922 55.300 -0.123 0.000 1.124 357 M CB -0.067 32.444 32.600 -0.149 0.000 1.353 357 M HN 0.211 nan 8.290 nan 0.000 0.410 358 A N 0.723 123.454 122.820 -0.148 0.000 1.877 358 A HA -0.142 4.179 4.320 0.001 0.000 0.216 358 A C 2.303 179.878 177.584 -0.015 0.000 1.186 358 A CA 2.667 54.632 52.037 -0.120 0.000 0.620 358 A CB -1.384 17.595 19.000 -0.036 0.000 0.822 358 A HN 0.552 nan 8.150 nan 0.000 0.443 359 K N -0.101 120.292 120.400 -0.012 0.000 2.063 359 K HA -0.223 4.097 4.320 0.001 0.000 0.208 359 K C 1.679 178.278 176.600 -0.002 0.000 1.048 359 K CA 2.057 58.346 56.287 0.004 0.000 0.928 359 K CB -1.172 31.324 32.500 -0.007 0.000 0.713 359 K HN 0.587 nan 8.250 nan 0.000 0.442 360 D N 0.075 120.458 120.400 -0.029 0.000 2.117 360 D HA -0.029 4.611 4.640 0.001 0.000 0.197 360 D C 1.901 178.189 176.300 -0.020 0.000 0.987 360 D CA 1.640 55.621 54.000 -0.031 0.000 0.829 360 D CB -0.307 40.463 40.800 -0.050 0.000 0.961 360 D HN 0.496 nan 8.370 nan 0.000 0.460 361 A N -0.363 122.432 122.820 -0.043 0.000 2.261 361 A HA 0.400 4.720 4.320 0.001 0.000 0.208 361 A C 1.769 179.452 177.584 0.164 0.000 1.223 361 A CA 1.092 53.124 52.037 -0.008 0.000 0.833 361 A CB -0.480 18.393 19.000 -0.211 0.000 0.830 361 A HN 0.276 nan 8.150 nan 0.000 0.483 362 G N -2.013 106.859 108.800 0.121 0.000 2.245 362 G HA2 -0.340 3.621 3.960 0.001 0.000 0.264 362 G HA3 -0.340 3.621 3.960 0.001 0.000 0.264 362 G C 0.206 175.204 174.900 0.164 0.000 0.985 362 G CA 0.524 45.696 45.100 0.120 0.000 0.625 362 G HN 0.428 nan 8.290 nan 0.000 0.536 363 Y N 2.116 122.390 120.300 -0.043 0.000 2.459 363 Y HA 0.419 4.969 4.550 0.001 0.000 0.349 363 Y C 1.598 177.477 175.900 -0.035 0.000 1.266 363 Y CA 0.436 58.511 58.100 -0.042 0.000 1.483 363 Y CB 0.423 38.836 38.460 -0.078 0.000 1.362 363 Y HN 0.309 nan 8.280 nan 0.000 0.628 364 T N -0.559 114.052 114.554 0.095 0.000 2.859 364 T HA 0.810 5.160 4.350 0.001 0.000 0.281 364 T C -0.538 174.199 174.700 0.060 0.000 1.005 364 T CA -0.971 61.157 62.100 0.047 0.000 1.025 364 T CB 1.416 70.286 68.868 0.004 0.000 0.977 364 T HN 0.770 nan 8.240 nan 0.000 0.458 365 A N 2.698 125.539 122.820 0.035 0.000 2.271 365 A HA 0.656 4.976 4.320 0.001 0.000 0.317 365 A C -0.266 177.325 177.584 0.012 0.000 1.245 365 A CA -0.806 51.248 52.037 0.028 0.000 0.857 365 A CB 0.566 19.575 19.000 0.015 0.000 1.175 365 A HN 0.845 nan 8.150 nan 0.000 0.512 366 V N 5.028 124.951 119.914 0.015 0.000 2.311 366 V HA 0.200 4.320 4.120 0.001 0.000 0.275 366 V C -0.095 175.984 176.094 -0.024 0.000 1.022 366 V CA -0.622 61.676 62.300 -0.003 0.000 0.830 366 V CB 0.876 32.702 31.823 0.006 0.000 1.012 366 V HN 0.694 nan 8.190 nan 0.000 0.452 367 I N 4.175 124.717 120.570 -0.047 0.000 2.494 367 I HA 0.147 4.317 4.170 0.001 0.000 0.289 367 I C 0.785 176.836 176.117 -0.110 0.000 1.106 367 I CA 1.074 62.321 61.300 -0.089 0.000 1.369 367 I CB 0.494 38.441 38.000 -0.088 0.000 1.410 367 I HN 0.681 nan 8.210 nan 0.000 0.523 368 S N 6.722 122.354 115.700 -0.114 0.000 2.638 368 S HA 0.524 4.995 4.470 0.001 0.000 0.298 368 S C -0.013 174.558 174.600 -0.049 0.000 1.111 368 S CA -0.583 57.585 58.200 -0.054 0.000 1.027 368 S CB 1.219 64.431 63.200 0.020 0.000 1.064 368 S HN 0.758 nan 8.310 nan 0.000 0.525 369 H N 1.451 120.432 119.070 -0.149 0.000 3.039 369 H HA 0.770 5.326 4.556 0.001 0.000 0.234 369 H C -0.273 175.002 175.328 -0.088 0.000 1.570 369 H CA -1.316 54.650 56.048 -0.137 0.000 1.674 369 H CB 0.492 30.188 29.762 -0.110 0.000 1.538 369 H HN 0.352 nan 8.280 nan 0.000 0.963 370 R N -0.892 119.449 120.500 -0.265 0.000 2.836 370 R HA 0.234 4.574 4.340 0.001 0.000 0.269 370 R C 0.824 176.878 176.300 -0.410 0.000 1.010 370 R CA -0.751 55.179 56.100 -0.284 0.000 0.930 370 R CB 1.624 31.867 30.300 -0.094 0.000 1.218 370 R HN 0.723 nan 8.270 nan 0.000 0.473 371 S N 0.172 115.711 115.700 -0.268 0.000 2.359 371 S HA -0.097 4.374 4.470 0.001 0.000 0.224 371 S C 1.060 175.563 174.600 -0.162 0.000 1.035 371 S CA 1.757 59.823 58.200 -0.224 0.000 1.018 371 S CB -0.107 63.008 63.200 -0.142 0.000 0.876 371 S HN 0.693 nan 8.310 nan 0.000 0.448 372 G N 2.177 110.910 108.800 -0.111 0.000 2.428 372 G HA2 0.499 4.459 3.960 0.001 0.000 0.320 372 G HA3 0.499 4.459 3.960 0.001 0.000 0.320 372 G C -0.359 174.510 174.900 -0.051 0.000 1.098 372 G CA -0.390 44.668 45.100 -0.070 0.000 0.984 372 G HN 0.042 nan 8.290 nan 0.000 0.444 373 E N 0.404 120.580 120.200 -0.040 0.000 2.390 373 E HA 0.689 5.039 4.350 0.001 0.000 0.249 373 E C 0.507 177.107 176.600 0.000 0.000 0.981 373 E CA -0.391 56.005 56.400 -0.007 0.000 0.860 373 E CB 2.023 31.728 29.700 0.009 0.000 1.278 373 E HN 0.584 nan 8.360 nan 0.000 0.416 374 T N -2.613 111.950 114.554 0.014 0.000 2.618 374 T HA 0.315 4.665 4.350 0.001 0.000 0.286 374 T C 0.388 175.097 174.700 0.014 0.000 1.027 374 T CA -0.586 61.520 62.100 0.010 0.000 1.063 374 T CB 0.348 69.221 68.868 0.008 0.000 1.440 374 T HN 0.127 nan 8.240 nan 0.000 0.505 375 E N 0.399 120.605 120.200 0.011 0.000 2.347 375 E HA 0.121 4.471 4.350 0.001 0.000 0.196 375 E C 0.240 176.849 176.600 0.016 0.000 1.008 375 E CA 0.353 56.760 56.400 0.012 0.000 0.852 375 E CB -0.459 29.247 29.700 0.010 0.000 0.783 375 E HN 0.730 nan 8.360 nan 0.000 0.505 376 D N -0.293 120.121 120.400 0.023 0.000 2.472 376 D HA 0.126 4.767 4.640 0.001 0.000 0.237 376 D C -0.094 176.232 176.300 0.043 0.000 1.141 376 D CA 0.521 54.542 54.000 0.035 0.000 0.875 376 D CB 0.553 41.381 40.800 0.045 0.000 1.192 376 D HN 0.120 nan 8.370 nan 0.000 0.450 377 A N 2.673 125.520 122.820 0.045 0.000 2.674 377 A HA 0.182 4.503 4.320 0.001 0.000 0.286 377 A C 1.379 179.003 177.584 0.067 0.000 0.980 377 A CA -0.457 51.601 52.037 0.034 0.000 1.028 377 A CB 0.135 19.139 19.000 0.008 0.000 1.199 377 A HN 0.601 nan 8.150 nan 0.000 0.499 378 T N 1.086 115.713 114.554 0.121 0.000 2.788 378 T HA -0.168 4.183 4.350 0.001 0.000 0.268 378 T C 1.895 176.711 174.700 0.194 0.000 1.044 378 T CA 1.917 64.117 62.100 0.167 0.000 1.139 378 T CB -0.640 68.350 68.868 0.203 0.000 0.867 378 T HN 0.772 nan 8.240 nan 0.000 0.454 379 I N 0.294 120.967 120.570 0.171 0.000 2.530 379 I HA -0.039 4.131 4.170 0.001 0.000 0.257 379 I C 2.588 178.707 176.117 0.003 0.000 1.179 379 I CA 1.177 62.498 61.300 0.036 0.000 1.440 379 I CB -0.624 37.305 38.000 -0.120 0.000 1.087 379 I HN 0.110 nan 8.210 nan 0.000 0.440 380 A N 1.722 124.543 122.820 0.003 0.000 1.872 380 A HA -0.186 4.134 4.320 0.001 0.000 0.214 380 A C 1.833 179.431 177.584 0.024 0.000 1.187 380 A CA 2.103 54.130 52.037 -0.017 0.000 0.614 380 A CB -0.881 18.100 19.000 -0.031 0.000 0.826 380 A HN 0.469 nan 8.150 nan 0.000 0.442 381 D N -0.615 119.832 120.400 0.079 0.000 2.144 381 D HA -0.121 4.519 4.640 0.001 0.000 0.199 381 D C 1.796 178.181 176.300 0.142 0.000 0.984 381 D CA 1.147 55.234 54.000 0.146 0.000 0.834 381 D CB -0.154 40.760 40.800 0.190 0.000 0.955 381 D HN 0.327 nan 8.370 nan 0.000 0.465 382 L N 0.623 121.919 121.223 0.121 0.000 2.017 382 L HA -0.096 4.245 4.340 0.001 0.000 0.208 382 L C 2.025 178.941 176.870 0.077 0.000 1.073 382 L CA 1.780 56.688 54.840 0.113 0.000 0.745 382 L CB -0.789 41.349 42.059 0.131 0.000 0.894 382 L HN 0.023 nan 8.230 nan 0.000 0.432 383 A N -1.109 121.736 122.820 0.043 0.000 1.883 383 A HA -0.159 4.161 4.320 0.001 0.000 0.217 383 A C 2.236 179.846 177.584 0.044 0.000 1.186 383 A CA 2.195 54.246 52.037 0.023 0.000 0.624 383 A CB -1.136 17.861 19.000 -0.005 0.000 0.822 383 A HN 0.322 nan 8.150 nan 0.000 0.444 384 V N -0.282 119.659 119.914 0.045 0.000 2.453 384 V HA -0.103 4.017 4.120 0.001 0.000 0.247 384 V C 2.735 178.941 176.094 0.187 0.000 1.048 384 V CA 1.750 64.082 62.300 0.053 0.000 1.049 384 V CB -1.262 30.498 31.823 -0.104 0.000 0.672 384 V HN 0.615 nan 8.190 nan 0.000 0.457 385 G N 0.151 109.077 108.800 0.210 0.000 2.448 385 G HA2 -0.185 3.775 3.960 0.001 0.000 0.218 385 G HA3 -0.185 3.775 3.960 0.001 0.000 0.218 385 G C 1.582 176.582 174.900 0.165 0.000 1.135 385 G CA 1.477 46.739 45.100 0.270 0.000 0.784 385 G HN 0.591 nan 8.290 nan 0.000 0.543 386 T N -3.540 111.078 114.554 0.106 0.000 3.023 386 T HA 0.507 4.857 4.350 0.001 0.000 0.253 386 T C 1.422 176.148 174.700 0.043 0.000 1.038 386 T CA 0.991 63.125 62.100 0.057 0.000 0.962 386 T CB 0.251 69.144 68.868 0.040 0.000 1.018 386 T HN 1.311 nan 8.240 nan 0.000 0.521 387 A N 0.731 123.588 122.820 0.062 0.000 2.791 387 A HA -0.049 4.271 4.320 0.001 0.000 0.292 387 A C 1.832 179.426 177.584 0.017 0.000 1.487 387 A CA 1.040 53.102 52.037 0.042 0.000 0.760 387 A CB -2.325 16.692 19.000 0.027 0.000 1.031 387 A HN 1.424 nan 8.150 nan 0.000 0.503 388 A N -1.038 121.791 122.820 0.016 0.000 1.940 388 A HA 0.329 4.649 4.320 0.001 0.000 0.219 388 A C 2.874 180.454 177.584 -0.008 0.000 1.176 388 A CA 2.583 54.622 52.037 0.004 0.000 0.631 388 A CB -0.687 18.314 19.000 0.001 0.000 0.814 388 A HN 2.850 nan 8.150 nan 0.000 0.446 389 G N -2.650 106.142 108.800 -0.013 0.000 2.258 389 G HA2 -0.225 3.735 3.960 0.001 0.000 0.233 389 G HA3 -0.225 3.735 3.960 0.001 0.000 0.233 389 G C 0.117 174.989 174.900 -0.046 0.000 1.006 389 G CA 0.449 45.526 45.100 -0.037 0.000 0.620 389 G HN 0.747 nan 8.290 nan 0.000 0.511 390 Q N -0.507 119.277 119.800 -0.027 0.000 2.379 390 Q HA 0.774 5.115 4.340 0.001 0.000 0.278 390 Q C -1.158 174.828 176.000 -0.023 0.000 1.068 390 Q CA -0.684 55.104 55.803 -0.024 0.000 0.816 390 Q CB 3.066 31.790 28.738 -0.024 0.000 1.387 390 Q HN 0.432 nan 8.270 nan 0.000 0.413 391 I N 1.012 121.568 120.570 -0.022 0.000 2.722 391 I HA 0.444 4.614 4.170 0.001 0.000 0.295 391 I C -1.747 174.325 176.117 -0.075 0.000 1.161 391 I CA -0.597 60.670 61.300 -0.056 0.000 1.032 391 I CB 1.870 39.831 38.000 -0.066 0.000 1.244 391 I HN 0.508 nan 8.210 nan 0.000 0.421 392 K N 4.781 125.099 120.400 -0.137 0.000 2.626 392 K HA 0.309 4.629 4.320 0.001 0.000 0.223 392 K C -1.006 175.296 176.600 -0.497 0.000 0.992 392 K CA -0.242 55.929 56.287 -0.193 0.000 1.024 392 K CB 1.272 33.717 32.500 -0.093 0.000 1.225 392 K HN 0.606 nan 8.250 nan 0.000 0.498 393 T N 2.582 116.774 114.554 -0.603 0.000 3.483 393 T HA 0.387 4.738 4.350 0.001 0.000 0.258 393 T C 0.135 174.391 174.700 -0.741 0.000 1.013 393 T CA 0.523 62.054 62.100 -0.948 0.000 1.078 393 T CB -0.155 68.350 68.868 -0.605 0.000 1.111 393 T HN 0.946 nan 8.240 nan 0.000 0.538 394 G N 1.737 110.147 108.800 -0.650 0.000 2.782 394 G HA2 -0.137 3.824 3.960 0.001 0.000 0.228 394 G HA3 -0.137 3.824 3.960 0.001 0.000 0.228 394 G C 0.163 175.082 174.900 0.031 0.000 1.372 394 G CA -0.270 44.805 45.100 -0.041 0.000 0.862 394 G HN 1.288 nan 8.290 nan 0.000 0.547 395 S N -1.519 114.179 115.700 -0.004 0.000 2.598 395 S HA 0.584 5.054 4.470 0.001 0.000 0.267 395 S C 1.155 175.622 174.600 -0.221 0.000 1.189 395 S CA 0.727 58.851 58.200 -0.126 0.000 1.010 395 S CB 0.992 64.058 63.200 -0.223 0.000 1.084 395 S HN 1.354 nan 8.310 nan 0.000 0.541 396 M N 1.719 120.932 119.600 -0.645 0.000 3.242 396 M HA 0.486 4.966 4.480 0.001 0.000 0.250 396 M C -0.243 175.574 176.300 -0.805 0.000 1.239 396 M CA 0.075 54.967 55.300 -0.680 0.000 1.205 396 M CB -0.909 31.257 32.600 -0.723 0.000 1.189 396 M HN 0.647 nan 8.290 nan 0.000 0.531 397 S N 0.395 115.770 115.700 -0.541 0.000 2.541 397 S HA 0.819 5.289 4.470 0.001 0.000 0.271 397 S C -1.230 173.302 174.600 -0.114 0.000 1.133 397 S CA -0.698 57.317 58.200 -0.309 0.000 0.876 397 S CB 1.164 64.195 63.200 -0.282 0.000 1.105 397 S HN 0.504 nan 8.310 nan 0.000 0.470 398 R N 1.595 122.073 120.500 -0.037 0.000 1.181 398 R HA -0.095 4.246 4.340 0.001 0.000 0.422 398 R C 0.589 176.889 176.300 -0.000 0.000 1.335 398 R CA 0.525 56.621 56.100 -0.006 0.000 1.047 398 R CB -1.493 28.803 30.300 -0.007 0.000 3.189 398 R HN 0.673 nan 8.270 nan 0.000 0.504 399 S N 1.474 117.180 115.700 0.011 0.000 2.419 399 S HA -0.175 4.295 4.470 0.001 0.000 0.235 399 S C 1.361 175.965 174.600 0.007 0.000 1.019 399 S CA 1.671 59.879 58.200 0.014 0.000 0.982 399 S CB -0.159 63.051 63.200 0.016 0.000 0.789 399 S HN 0.762 nan 8.310 nan 0.000 0.490 400 D N 0.687 121.091 120.400 0.006 0.000 2.309 400 D HA -0.135 4.505 4.640 0.001 0.000 0.212 400 D C 1.632 177.934 176.300 0.003 0.000 0.968 400 D CA 0.671 54.674 54.000 0.006 0.000 0.882 400 D CB 0.004 40.808 40.800 0.007 0.000 0.918 400 D HN 0.342 nan 8.370 nan 0.000 0.503 401 R N 0.421 120.918 120.500 -0.005 0.000 2.098 401 R HA 0.145 4.486 4.340 0.001 0.000 0.203 401 R C 2.657 178.910 176.300 -0.078 0.000 1.166 401 R CA 0.152 56.226 56.100 -0.043 0.000 1.090 401 R CB -1.027 29.277 30.300 0.007 0.000 0.992 401 R HN 0.083 nan 8.270 nan 0.000 0.477 402 V N 2.701 122.648 119.914 0.055 0.000 2.568 402 V HA -0.204 3.916 4.120 0.001 0.000 0.253 402 V C 2.539 178.673 176.094 0.067 0.000 1.072 402 V CA 1.840 64.240 62.300 0.167 0.000 1.084 402 V CB -1.039 30.840 31.823 0.094 0.000 0.676 402 V HN 0.326 nan 8.190 nan 0.000 0.469 403 A N 0.051 122.872 122.820 0.002 0.000 1.940 403 A HA -0.266 4.054 4.320 0.001 0.000 0.219 403 A C 2.251 179.811 177.584 -0.041 0.000 1.176 403 A CA 2.149 54.181 52.037 -0.007 0.000 0.631 403 A CB -0.434 18.561 19.000 -0.008 0.000 0.814 403 A HN 0.474 nan 8.150 nan 0.000 0.446 404 K N -0.889 119.431 120.400 -0.133 0.000 2.026 404 K HA -0.085 4.235 4.320 0.001 0.000 0.208 404 K C 1.683 178.172 176.600 -0.186 0.000 1.048 404 K CA 1.628 57.791 56.287 -0.208 0.000 0.929 404 K CB -0.705 31.569 32.500 -0.378 0.000 0.713 404 K HN 0.594 nan 8.250 nan 0.000 0.439 405 Y N 1.513 121.782 120.300 -0.051 0.000 2.181 405 Y HA -0.176 4.375 4.550 0.001 0.000 0.288 405 Y C 1.882 177.753 175.900 -0.048 0.000 1.146 405 Y CA 1.146 59.211 58.100 -0.059 0.000 1.164 405 Y CB -0.663 37.752 38.460 -0.076 0.000 0.982 405 Y HN 0.141 nan 8.280 nan 0.000 0.515 406 N N -0.001 118.767 118.700 0.114 0.000 2.205 406 N HA -0.191 4.550 4.740 0.001 0.000 0.186 406 N C 1.847 177.375 175.510 0.029 0.000 1.015 406 N CA 1.335 54.419 53.050 0.057 0.000 0.862 406 N CB -0.390 38.123 38.487 0.042 0.000 0.986 406 N HN 0.395 nan 8.380 nan 0.000 0.429 407 Q N 0.888 120.697 119.800 0.015 0.000 2.083 407 Q HA 0.102 4.442 4.340 0.001 0.000 0.198 407 Q C 2.026 178.018 176.000 -0.014 0.000 0.969 407 Q CA 0.909 56.715 55.803 0.005 0.000 0.838 407 Q CB -0.259 28.479 28.738 0.000 0.000 0.900 407 Q HN 0.346 nan 8.270 nan 0.000 0.436 408 L N -0.269 120.947 121.223 -0.011 0.000 2.083 408 L HA -0.170 4.170 4.340 0.001 0.000 0.209 408 L C 2.293 179.143 176.870 -0.034 0.000 1.083 408 L CA 1.020 55.846 54.840 -0.024 0.000 0.752 408 L CB -0.471 41.602 42.059 0.025 0.000 0.899 408 L HN 0.288 nan 8.230 nan 0.000 0.433 409 I N -0.514 120.051 120.570 -0.009 0.000 2.202 409 I HA -0.276 3.894 4.170 0.001 0.000 0.242 409 I C 2.812 178.911 176.117 -0.030 0.000 1.091 409 I CA 1.239 62.526 61.300 -0.021 0.000 1.368 409 I CB -0.272 37.725 38.000 -0.004 0.000 1.058 409 I HN 0.201 nan 8.210 nan 0.000 0.410 410 R N 0.720 121.209 120.500 -0.018 0.000 2.083 410 R HA -0.157 4.183 4.340 0.001 0.000 0.237 410 R C 2.318 178.596 176.300 -0.038 0.000 1.137 410 R CA 1.562 57.655 56.100 -0.011 0.000 0.951 410 R CB -0.524 29.784 30.300 0.013 0.000 0.851 410 R HN 0.343 nan 8.270 nan 0.000 0.434 411 I N 0.703 121.218 120.570 -0.092 0.000 2.127 411 I HA -0.292 3.879 4.170 0.001 0.000 0.241 411 I C 2.657 178.627 176.117 -0.245 0.000 1.075 411 I CA 1.512 62.658 61.300 -0.256 0.000 1.334 411 I CB -0.425 37.304 38.000 -0.452 0.000 1.040 411 I HN 0.287 nan 8.210 nan 0.000 0.405 412 E N 1.121 121.220 120.200 -0.168 0.000 2.160 412 E HA -0.308 4.043 4.350 0.001 0.000 0.195 412 E C 2.097 178.652 176.600 -0.075 0.000 0.991 412 E CA 1.402 57.732 56.400 -0.116 0.000 0.810 412 E CB -0.053 29.601 29.700 -0.077 0.000 0.742 412 E HN 0.473 nan 8.360 nan 0.000 0.466 413 E N -0.474 119.692 120.200 -0.058 0.000 2.204 413 E HA -0.201 4.150 4.350 0.001 0.000 0.195 413 E C 1.597 178.185 176.600 -0.020 0.000 0.990 413 E CA 1.078 57.460 56.400 -0.030 0.000 0.821 413 E CB -0.038 29.651 29.700 -0.018 0.000 0.750 413 E HN 0.341 nan 8.360 nan 0.000 0.477 414 A N 0.094 122.897 122.820 -0.028 0.000 2.014 414 A HA 0.147 4.467 4.320 0.001 0.000 0.210 414 A C 1.965 179.544 177.584 -0.008 0.000 1.188 414 A CA 0.025 52.063 52.037 0.001 0.000 0.731 414 A CB 0.008 19.035 19.000 0.045 0.000 0.858 414 A HN 0.246 nan 8.150 nan 0.000 0.464 415 L N -1.304 119.881 121.223 -0.064 0.000 2.249 415 L HA 0.190 4.530 4.340 0.001 0.000 0.207 415 L C 2.102 178.973 176.870 0.001 0.000 1.090 415 L CA 0.575 55.386 54.840 -0.050 0.000 0.802 415 L CB -0.845 41.116 42.059 -0.162 0.000 0.947 415 L HN 0.562 nan 8.230 nan 0.000 0.453 416 G N 0.898 109.691 108.800 -0.012 0.000 2.660 416 G HA2 -0.402 3.558 3.960 0.001 0.000 0.321 416 G HA3 -0.402 3.558 3.960 0.001 0.000 0.321 416 G C 0.889 175.804 174.900 0.026 0.000 1.246 416 G CA 0.643 45.747 45.100 0.006 0.000 1.000 416 G HN 0.305 nan 8.290 nan 0.000 0.550 417 E N 0.962 121.183 120.200 0.035 0.000 2.209 417 E HA -0.115 4.235 4.350 0.001 0.000 0.196 417 E C 2.481 179.119 176.600 0.063 0.000 0.993 417 E CA 1.515 57.941 56.400 0.045 0.000 0.819 417 E CB -0.278 29.445 29.700 0.039 0.000 0.745 417 E HN 0.714 nan 8.360 nan 0.000 0.477 418 K N 0.313 120.763 120.400 0.084 0.000 2.209 418 K HA -0.012 4.309 4.320 0.001 0.000 0.204 418 K C 0.881 177.581 176.600 0.168 0.000 1.048 418 K CA 0.980 57.352 56.287 0.142 0.000 0.940 418 K CB 0.180 32.808 32.500 0.214 0.000 0.729 418 K HN -0.045 nan 8.250 nan 0.000 0.451 419 A N 2.868 125.751 122.820 0.104 0.000 2.923 419 A HA 0.259 4.580 4.320 0.001 0.000 0.343 419 A C -2.515 175.115 177.584 0.075 0.000 1.199 419 A CA -1.561 50.529 52.037 0.089 0.000 0.878 419 A CB 0.106 19.106 19.000 0.001 0.000 1.104 419 A HN -0.052 nan 8.150 nan 0.000 0.483 420 P HA 0.032 nan 4.420 nan 0.000 0.272 420 P C -1.095 176.278 177.300 0.121 0.000 1.223 420 P CA 0.082 63.234 63.100 0.087 0.000 0.784 420 P CB 0.711 32.445 31.700 0.057 0.000 0.923 421 Y N 2.893 123.192 120.300 -0.002 0.000 2.491 421 Y HA 0.223 4.774 4.550 0.001 0.000 0.334 421 Y C 1.060 176.957 175.900 -0.005 0.000 0.969 421 Y CA -0.370 57.726 58.100 -0.006 0.000 1.241 421 Y CB -0.047 38.406 38.460 -0.012 0.000 1.105 421 Y HN 0.217 nan 8.280 nan 0.000 0.503 422 N N 4.025 122.570 118.700 -0.257 0.000 2.461 422 N HA 0.079 4.819 4.740 0.001 0.000 0.188 422 N C 1.331 176.663 175.510 -0.297 0.000 1.134 422 N CA 0.773 53.700 53.050 -0.204 0.000 0.878 422 N CB -0.017 38.388 38.487 -0.138 0.000 0.972 422 N HN 0.975 nan 8.380 nan 0.000 0.456 423 G N 2.277 110.690 108.800 -0.644 0.000 2.602 423 G HA2 -0.445 3.515 3.960 0.001 0.000 0.306 423 G HA3 -0.445 3.515 3.960 0.001 0.000 0.306 423 G C 0.877 175.628 174.900 -0.248 0.000 1.301 423 G CA 0.761 45.577 45.100 -0.474 0.000 0.974 423 G HN 0.387 nan 8.290 nan 0.000 0.547 424 R N 0.734 121.161 120.500 -0.121 0.000 2.174 424 R HA -0.195 4.145 4.340 0.001 0.000 0.253 424 R C 2.964 179.217 176.300 -0.079 0.000 1.165 424 R CA 3.210 59.264 56.100 -0.077 0.000 0.984 424 R CB -0.763 29.514 30.300 -0.039 0.000 0.873 424 R HN 0.888 nan 8.270 nan 0.000 0.456 425 K N 1.142 121.490 120.400 -0.088 0.000 2.113 425 K HA -0.185 4.135 4.320 0.001 0.000 0.208 425 K C 1.823 178.379 176.600 -0.075 0.000 1.047 425 K CA 1.792 58.036 56.287 -0.072 0.000 0.928 425 K CB -0.595 31.863 32.500 -0.069 0.000 0.716 425 K HN 0.416 nan 8.250 nan 0.000 0.446 426 E N 0.072 120.210 120.200 -0.103 0.000 2.077 426 E HA -0.026 4.324 4.350 0.001 0.000 0.193 426 E C 1.024 177.586 176.600 -0.063 0.000 0.989 426 E CA 0.439 56.786 56.400 -0.088 0.000 0.800 426 E CB -0.491 29.138 29.700 -0.119 0.000 0.746 426 E HN 0.720 nan 8.360 nan 0.000 0.452 427 I N 1.740 122.272 120.570 -0.063 0.000 2.948 427 I HA -0.098 4.072 4.170 0.001 0.000 0.290 427 I C 1.117 177.208 176.117 -0.043 0.000 1.226 427 I CA 0.537 61.810 61.300 -0.045 0.000 1.413 427 I CB 0.201 38.178 38.000 -0.039 0.000 1.352 427 I HN -0.084 nan 8.210 nan 0.000 0.597 428 K N 0.000 120.375 120.400 -0.042 0.000 2.780 428 K HA 0.000 4.320 4.320 0.001 0.000 0.191 428 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 428 K CB 0.000 32.459 32.500 -0.067 0.000 1.064 428 K HN 0.000 nan 8.250 nan 0.000 0.543