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_A DATA FIRST_RESID 1 DATA SEQUENCE SKIVKIIGRE IIDSRGNPTV EAEVHLEGGF VGMAAAPSGA STGSREALEL DATA SEQUENCE RDGDKSRFLG KGVTKAVAAV NGPIAQALIG KDAKDQAGID KIMIDLDGTE DATA SEQUENCE NKSKFGANAI LAVSLANAKA AAAAKGMPLY EHIAELNGTP GKYSMPVPMM DATA SEQUENCE NIINGGEHAD NNVDIQEFMI QPVGAKTVKE AIRMGSEVFH HLAKVLKAKG DATA SEQUENCE MNTAVGDEGG YAPNLGSNAE ALAVIAEAVK AAGYELGKDI TLAMDCAASE DATA SEQUENCE FYKDGKYVLA GEGNKAFTSE EFTHFLEELT KQYPIVSIED GLDESDWDGF DATA SEQUENCE AYQTKVLGDK IQLVGDDLFV TNTKILKEGI EKGIANSILI KFNQIGSLTE DATA SEQUENCE TLAAIKMAKD AGYTAVISHR SGETEDATIA DLAVGTAAGQ IKTGSMSRSD DATA SEQUENCE RVAKYNQLIR IEEALGEKAP YNGRKEIKGQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.588 174.600 -0.021 0.000 1.055 1 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 1 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 2 K N 0.627 121.030 120.400 0.005 0.000 2.156 2 K HA 0.795 5.122 4.320 0.012 0.000 0.271 2 K C -0.324 176.293 176.600 0.027 0.000 0.995 2 K CA -0.716 55.579 56.287 0.013 0.000 0.890 2 K CB 0.103 32.613 32.500 0.016 0.000 1.073 2 K HN 0.600 nan 8.250 nan 0.000 0.454 3 I N 2.731 123.314 120.570 0.022 0.000 2.471 3 I HA 0.083 4.260 4.170 0.012 0.000 0.286 3 I C 1.406 177.544 176.117 0.036 0.000 1.079 3 I CA -0.264 61.056 61.300 0.034 0.000 1.398 3 I CB 1.468 39.481 38.000 0.020 0.000 1.403 3 I HN 0.605 nan 8.210 nan 0.000 0.530 4 V N 2.391 122.338 119.914 0.055 0.000 3.605 4 V HA 0.377 4.504 4.120 0.012 0.000 0.284 4 V C 0.321 176.428 176.094 0.021 0.000 1.386 4 V CA 0.184 62.506 62.300 0.037 0.000 1.053 4 V CB -0.251 31.598 31.823 0.042 0.000 0.857 4 V HN 0.834 nan 8.190 nan 0.000 0.436 5 K N 0.221 120.647 120.400 0.043 0.000 2.610 5 K HA 0.561 4.888 4.320 0.012 0.000 0.267 5 K C -2.260 174.377 176.600 0.060 0.000 0.943 5 K CA -0.633 55.657 56.287 0.005 0.000 0.862 5 K CB 2.375 34.816 32.500 -0.099 0.000 1.376 5 K HN 0.218 nan 8.250 nan 0.000 0.412 6 I N 5.645 126.228 120.570 0.023 0.000 2.468 6 I HA 0.369 4.547 4.170 0.012 0.000 0.284 6 I C -0.584 175.542 176.117 0.015 0.000 1.038 6 I CA -0.755 60.569 61.300 0.040 0.000 1.083 6 I CB 1.585 39.587 38.000 0.003 0.000 1.223 6 I HN 0.462 nan 8.210 nan 0.000 0.443 7 I N 4.952 125.550 120.570 0.047 0.000 2.437 7 I HA 0.606 4.783 4.170 0.012 0.000 0.298 7 I C 0.483 176.608 176.117 0.013 0.000 0.984 7 I CA -0.452 60.860 61.300 0.020 0.000 1.214 7 I CB 1.980 40.000 38.000 0.033 0.000 1.365 7 I HN 0.593 nan 8.210 nan 0.000 0.469 8 G N 5.293 114.091 108.800 -0.003 0.000 2.643 8 G HA2 0.729 4.696 3.960 0.012 0.000 0.305 8 G HA3 0.729 4.696 3.960 0.012 0.000 0.305 8 G C -1.037 173.860 174.900 -0.004 0.000 1.387 8 G CA -0.642 44.453 45.100 -0.009 0.000 0.982 8 G HN 0.741 nan 8.290 nan 0.000 0.501 9 R N 0.448 120.946 120.500 -0.003 0.000 2.905 9 R HA 0.748 5.095 4.340 0.012 0.000 0.260 9 R C -1.220 175.076 176.300 -0.007 0.000 1.086 9 R CA -1.014 55.086 56.100 0.001 0.000 0.978 9 R CB 2.039 32.343 30.300 0.007 0.000 1.215 9 R HN 0.403 nan 8.270 nan 0.000 0.480 10 E N 1.979 122.176 120.200 -0.004 0.000 2.129 10 E HA 0.353 4.711 4.350 0.012 0.000 0.268 10 E C -0.599 175.981 176.600 -0.034 0.000 0.900 10 E CA -0.794 55.590 56.400 -0.026 0.000 0.755 10 E CB 0.994 30.687 29.700 -0.012 0.000 1.117 10 E HN 0.534 nan 8.360 nan 0.000 0.410 11 I N 0.386 120.921 120.570 -0.059 0.000 3.237 11 I HA 0.569 4.746 4.170 0.012 0.000 0.308 11 I C -0.788 175.265 176.117 -0.107 0.000 1.093 11 I CA -1.425 59.843 61.300 -0.054 0.000 1.001 11 I CB 1.285 39.268 38.000 -0.029 0.000 1.245 11 I HN 0.266 nan 8.210 nan 0.000 0.485 12 I N 2.223 122.747 120.570 -0.076 0.000 2.460 12 I HA 0.312 4.490 4.170 0.012 0.000 0.298 12 I C -0.124 175.958 176.117 -0.058 0.000 0.989 12 I CA -0.026 61.218 61.300 -0.095 0.000 1.173 12 I CB 1.225 39.203 38.000 -0.038 0.000 1.338 12 I HN 0.721 nan 8.210 nan 0.000 0.456 13 D N 2.503 122.863 120.400 -0.066 0.000 2.469 13 D HA 0.135 4.783 4.640 0.012 0.000 0.278 13 D C 1.066 177.351 176.300 -0.025 0.000 1.231 13 D CA -0.195 53.780 54.000 -0.041 0.000 1.075 13 D CB 0.043 40.815 40.800 -0.047 0.000 1.121 13 D HN 0.442 nan 8.370 nan 0.000 0.571 14 S N -1.784 113.902 115.700 -0.022 0.000 2.515 14 S HA -0.022 4.455 4.470 0.012 0.000 0.231 14 S C 1.365 175.956 174.600 -0.015 0.000 0.987 14 S CA 0.144 58.335 58.200 -0.015 0.000 0.936 14 S CB -0.355 62.835 63.200 -0.017 0.000 0.766 14 S HN 0.456 nan 8.310 nan 0.000 0.528 15 R N 0.350 120.837 120.500 -0.022 0.000 2.397 15 R HA 0.316 4.663 4.340 0.012 0.000 0.241 15 R C 1.151 177.451 176.300 0.000 0.000 0.914 15 R CA 0.389 56.479 56.100 -0.015 0.000 1.071 15 R CB 0.443 30.726 30.300 -0.029 0.000 1.116 15 R HN 0.521 nan 8.270 nan 0.000 0.524 16 G N 1.433 110.232 108.800 -0.000 0.000 2.131 16 G HA2 -0.259 3.709 3.960 0.012 0.000 0.223 16 G HA3 -0.259 3.709 3.960 0.012 0.000 0.223 16 G C -0.478 174.424 174.900 0.003 0.000 0.990 16 G CA -0.257 44.858 45.100 0.024 0.000 0.671 16 G HN 0.386 nan 8.290 nan 0.000 0.521 17 N N 1.200 119.865 118.700 -0.059 0.000 2.362 17 N HA 0.567 5.315 4.740 0.012 0.000 0.298 17 N C -2.761 172.607 175.510 -0.236 0.000 1.048 17 N CA -1.821 51.152 53.050 -0.127 0.000 0.858 17 N CB 2.039 40.484 38.487 -0.070 0.000 1.218 17 N HN -0.011 nan 8.380 nan 0.000 0.488 18 P HA -0.002 nan 4.420 nan 0.000 0.269 18 P C -0.485 176.683 177.300 -0.220 0.000 1.211 18 P CA 0.230 63.058 63.100 -0.452 0.000 0.781 18 P CB 0.729 32.025 31.700 -0.674 0.000 0.877 19 T N 0.144 114.601 114.554 -0.161 0.000 2.786 19 T HA 0.377 4.734 4.350 0.012 0.000 0.316 19 T C -1.285 173.375 174.700 -0.066 0.000 1.503 19 T CA -0.571 61.475 62.100 -0.089 0.000 1.019 19 T CB 0.563 69.393 68.868 -0.064 0.000 1.415 19 T HN -0.029 nan 8.240 nan 0.000 0.496 20 V N 2.680 122.569 119.914 -0.042 0.000 2.686 20 V HA 0.640 4.767 4.120 0.012 0.000 0.295 20 V C 0.181 176.257 176.094 -0.031 0.000 1.057 20 V CA -0.348 61.933 62.300 -0.032 0.000 1.012 20 V CB 1.463 33.273 31.823 -0.023 0.000 1.006 20 V HN 0.881 nan 8.190 nan 0.000 0.477 21 E N 2.611 122.795 120.200 -0.026 0.000 2.432 21 E HA 0.598 4.956 4.350 0.012 0.000 0.272 21 E C -0.308 176.281 176.600 -0.019 0.000 0.937 21 E CA -0.458 55.928 56.400 -0.024 0.000 0.812 21 E CB 1.401 31.091 29.700 -0.017 0.000 1.377 21 E HN 0.868 nan 8.360 nan 0.000 0.399 22 A N 3.753 126.557 122.820 -0.026 0.000 2.256 22 A HA 0.402 4.730 4.320 0.012 0.000 0.276 22 A C 0.106 177.687 177.584 -0.005 0.000 1.259 22 A CA 0.004 52.030 52.037 -0.019 0.000 0.813 22 A CB 0.493 19.473 19.000 -0.033 0.000 1.200 22 A HN 0.725 nan 8.150 nan 0.000 0.506 23 E N -0.801 119.407 120.200 0.013 0.000 2.656 23 E HA 0.321 4.678 4.350 0.012 0.000 0.395 23 E C -1.920 174.725 176.600 0.075 0.000 1.028 23 E CA -0.323 56.096 56.400 0.031 0.000 0.728 23 E CB 0.728 30.482 29.700 0.090 0.000 1.577 23 E HN 0.409 nan 8.360 nan 0.000 0.384 24 V N 3.693 123.608 119.914 0.001 0.000 2.488 24 V HA 0.272 4.399 4.120 0.012 0.000 0.277 24 V C -0.233 175.842 176.094 -0.032 0.000 1.046 24 V CA -0.131 62.184 62.300 0.024 0.000 0.986 24 V CB 0.654 32.472 31.823 -0.007 0.000 0.989 24 V HN 0.539 nan 8.190 nan 0.000 0.475 25 H N 4.309 123.384 119.070 0.008 0.000 2.476 25 H HA 0.670 5.233 4.556 0.012 0.000 0.328 25 H C -0.506 174.844 175.328 0.036 0.000 1.073 25 H CA -0.480 55.582 56.048 0.023 0.000 1.229 25 H CB 1.427 31.195 29.762 0.010 0.000 1.432 25 H HN 0.412 nan 8.280 nan 0.000 0.477 26 L N 1.874 123.186 121.223 0.149 0.000 2.331 26 L HA 0.281 4.628 4.340 0.012 0.000 0.268 26 L C 0.148 177.122 176.870 0.174 0.000 1.015 26 L CA -0.923 53.999 54.840 0.138 0.000 0.807 26 L CB 1.094 43.221 42.059 0.114 0.000 1.293 26 L HN 0.698 nan 8.230 nan 0.000 0.451 27 E N 0.165 120.450 120.200 0.142 0.000 2.328 27 E HA 0.438 4.796 4.350 0.012 0.000 0.265 27 E C 0.534 177.259 176.600 0.208 0.000 1.057 27 E CA 0.439 56.916 56.400 0.128 0.000 0.916 27 E CB 0.040 29.790 29.700 0.084 0.000 0.993 27 E HN 0.760 nan 8.360 nan 0.000 0.446 28 G N 2.227 111.094 108.800 0.111 0.000 2.273 28 G HA2 -0.050 3.917 3.960 0.012 0.000 0.162 28 G HA3 -0.050 3.917 3.960 0.012 0.000 0.162 28 G C 0.864 175.577 174.900 -0.311 0.000 1.006 28 G CA -0.226 44.876 45.100 0.003 0.000 0.704 28 G HN 1.442 nan 8.290 nan 0.000 0.487 29 G N -0.894 107.816 108.800 -0.151 0.000 2.195 29 G HA2 -0.175 3.792 3.960 0.012 0.000 0.246 29 G HA3 -0.175 3.792 3.960 0.012 0.000 0.246 29 G C 0.456 175.227 174.900 -0.216 0.000 0.984 29 G CA 0.280 45.268 45.100 -0.186 0.000 0.633 29 G HN 1.175 nan 8.290 nan 0.000 0.525 30 F N 0.137 120.071 119.950 -0.028 0.000 2.563 30 F HA 0.526 5.060 4.527 0.012 0.000 0.363 30 F C 0.860 176.576 175.800 -0.139 0.000 1.123 30 F CA 0.425 58.382 58.000 -0.072 0.000 1.307 30 F CB 1.301 40.258 39.000 -0.073 0.000 1.115 30 F HN 0.129 nan 8.300 nan 0.000 0.592 31 V N 1.325 121.231 119.914 -0.014 0.000 3.049 31 V HA 0.892 5.019 4.120 0.012 0.000 0.309 31 V C -0.745 175.265 176.094 -0.139 0.000 1.148 31 V CA -0.447 61.711 62.300 -0.238 0.000 0.990 31 V CB 2.282 33.841 31.823 -0.441 0.000 1.039 31 V HN 0.865 nan 8.190 nan 0.000 0.430 32 G N 5.101 113.805 108.800 -0.161 0.000 2.753 32 G HA2 0.577 4.544 3.960 0.012 0.000 0.282 32 G HA3 0.577 4.544 3.960 0.012 0.000 0.282 32 G C -1.145 173.706 174.900 -0.083 0.000 1.512 32 G CA -0.461 44.584 45.100 -0.091 0.000 1.076 32 G HN 0.827 nan 8.290 nan 0.000 0.545 33 M N 2.921 122.484 119.600 -0.061 0.000 2.336 33 M HA 0.783 5.270 4.480 0.012 0.000 0.342 33 M C -0.559 175.721 176.300 -0.033 0.000 1.128 33 M CA -0.558 54.717 55.300 -0.041 0.000 1.016 33 M CB 1.797 34.379 32.600 -0.029 0.000 1.665 33 M HN 0.649 nan 8.290 nan 0.000 0.445 34 A N 3.223 126.021 122.820 -0.036 0.000 2.594 34 A HA 0.930 5.258 4.320 0.012 0.000 0.295 34 A C -1.701 175.857 177.584 -0.043 0.000 1.071 34 A CA -0.554 51.458 52.037 -0.042 0.000 0.685 34 A CB 1.471 20.430 19.000 -0.069 0.000 1.285 34 A HN 0.992 nan 8.150 nan 0.000 0.405 35 A N 0.162 122.961 122.820 -0.035 0.000 2.346 35 A HA 0.981 5.308 4.320 0.012 0.000 0.313 35 A C 0.044 177.608 177.584 -0.033 0.000 1.140 35 A CA -0.131 51.889 52.037 -0.029 0.000 0.826 35 A CB 1.320 20.313 19.000 -0.011 0.000 1.332 35 A HN 2.481 nan 8.150 nan 0.000 0.457 36 A N 1.125 123.933 122.820 -0.020 0.000 2.342 36 A HA 0.839 5.167 4.320 0.012 0.000 0.323 36 A C -2.733 174.875 177.584 0.040 0.000 1.125 36 A CA -1.779 50.259 52.037 0.002 0.000 0.785 36 A CB 0.854 19.845 19.000 -0.015 0.000 1.221 36 A HN 0.604 nan 8.150 nan 0.000 0.463 37 P HA 0.229 nan 4.420 nan 0.000 0.276 37 P C 0.140 177.464 177.300 0.039 0.000 1.261 37 P CA -0.166 62.977 63.100 0.072 0.000 0.800 37 P CB 0.946 32.717 31.700 0.118 0.000 1.066 38 S N -0.439 115.263 115.700 0.004 0.000 2.560 38 S HA 0.479 4.956 4.470 0.012 0.000 0.284 38 S C 0.518 175.124 174.600 0.009 0.000 1.327 38 S CA 0.151 58.347 58.200 -0.007 0.000 1.055 38 S CB -0.240 62.942 63.200 -0.029 0.000 0.868 38 S HN 0.760 nan 8.310 nan 0.000 0.506 39 G N 0.474 109.282 108.800 0.014 0.000 3.086 39 G HA2 0.726 4.693 3.960 0.012 0.000 0.282 39 G HA3 0.726 4.693 3.960 0.012 0.000 0.282 39 G C -0.912 174.000 174.900 0.020 0.000 1.343 39 G CA -0.674 44.441 45.100 0.025 0.000 0.895 39 G HN 1.223 nan 8.290 nan 0.000 0.557 40 A N -0.283 122.552 122.820 0.026 0.000 2.320 40 A HA 0.571 4.898 4.320 0.012 0.000 0.287 40 A C 1.116 178.713 177.584 0.022 0.000 1.181 40 A CA 0.462 52.513 52.037 0.023 0.000 0.831 40 A CB 1.204 20.220 19.000 0.027 0.000 1.102 40 A HN 1.019 nan 8.150 nan 0.000 0.513 41 S N 1.657 117.368 115.700 0.019 0.000 2.528 41 S HA 0.128 4.605 4.470 0.012 0.000 0.219 41 S C 0.712 175.321 174.600 0.016 0.000 0.985 41 S CA 1.187 59.397 58.200 0.017 0.000 0.914 41 S CB -0.032 63.177 63.200 0.016 0.000 0.776 41 S HN 0.828 nan 8.310 nan 0.000 0.526 42 T N 0.229 114.793 114.554 0.017 0.000 2.901 42 T HA 0.725 5.082 4.350 0.012 0.000 0.293 42 T C -0.271 174.440 174.700 0.018 0.000 1.084 42 T CA -0.143 61.966 62.100 0.016 0.000 1.008 42 T CB 1.614 70.491 68.868 0.015 0.000 1.170 42 T HN 0.528 nan 8.240 nan 0.000 0.509 43 G N 0.537 109.346 108.800 0.016 0.000 2.362 43 G HA2 0.300 4.267 3.960 0.012 0.000 0.656 43 G HA3 0.300 4.267 3.960 0.012 0.000 0.656 43 G C -0.277 174.633 174.900 0.017 0.000 1.376 43 G CA -0.147 44.964 45.100 0.018 0.000 0.971 43 G HN 1.296 nan 8.290 nan 0.000 0.636 44 S N -0.991 114.720 115.700 0.018 0.000 2.668 44 S HA 0.521 4.999 4.470 0.012 0.000 0.244 44 S C 0.890 175.503 174.600 0.022 0.000 1.140 44 S CA -0.162 58.047 58.200 0.015 0.000 1.134 44 S CB 0.484 63.690 63.200 0.010 0.000 0.954 44 S HN 0.777 nan 8.310 nan 0.000 0.490 45 R N 0.798 121.316 120.500 0.030 0.000 2.650 45 R HA 0.228 4.575 4.340 0.012 0.000 0.212 45 R C -0.052 176.276 176.300 0.047 0.000 0.904 45 R CA 0.250 56.375 56.100 0.041 0.000 1.021 45 R CB 0.510 30.840 30.300 0.051 0.000 1.519 45 R HN 0.674 nan 8.270 nan 0.000 0.639 46 E N 0.960 121.186 120.200 0.043 0.000 2.299 46 E HA 0.667 5.025 4.350 0.012 0.000 0.265 46 E C -1.084 175.539 176.600 0.038 0.000 0.911 46 E CA -1.020 55.407 56.400 0.046 0.000 0.789 46 E CB 1.760 31.490 29.700 0.050 0.000 1.246 46 E HN 0.022 nan 8.360 nan 0.000 0.427 47 A N 2.985 125.831 122.820 0.042 0.000 2.524 47 A HA 0.223 4.551 4.320 0.012 0.000 0.250 47 A C -0.044 177.561 177.584 0.036 0.000 1.078 47 A CA -0.286 51.773 52.037 0.037 0.000 0.761 47 A CB -0.185 18.841 19.000 0.044 0.000 1.012 47 A HN 0.432 nan 8.150 nan 0.000 0.500 48 L N 2.039 123.278 121.223 0.027 0.000 2.421 48 L HA 0.389 4.736 4.340 0.012 0.000 0.263 48 L C 0.783 177.670 176.870 0.028 0.000 1.122 48 L CA -0.091 54.764 54.840 0.025 0.000 0.804 48 L CB 0.733 42.803 42.059 0.017 0.000 1.150 48 L HN 0.917 nan 8.230 nan 0.000 0.457 49 E N 0.989 121.205 120.200 0.027 0.000 2.191 49 E HA 0.486 4.843 4.350 0.012 0.000 0.278 49 E C -0.855 175.759 176.600 0.024 0.000 0.972 49 E CA -0.911 55.505 56.400 0.027 0.000 0.804 49 E CB 1.887 31.601 29.700 0.023 0.000 1.110 49 E HN 0.266 nan 8.360 nan 0.000 0.394 50 L N 3.204 124.445 121.223 0.029 0.000 2.281 50 L HA 0.350 4.697 4.340 0.012 0.000 0.285 50 L C -0.715 176.169 176.870 0.024 0.000 1.074 50 L CA 0.093 54.951 54.840 0.029 0.000 0.817 50 L CB 0.231 42.315 42.059 0.042 0.000 1.168 50 L HN 0.579 nan 8.230 nan 0.000 0.434 51 R N 3.502 124.015 120.500 0.021 0.000 2.686 51 R HA 0.416 4.763 4.340 0.012 0.000 0.286 51 R C -1.208 175.110 176.300 0.029 0.000 0.969 51 R CA -0.935 55.178 56.100 0.020 0.000 0.898 51 R CB 1.583 31.892 30.300 0.015 0.000 1.183 51 R HN 0.604 nan 8.270 nan 0.000 0.456 52 D N 1.371 121.794 120.400 0.038 0.000 2.390 52 D HA 0.034 4.681 4.640 0.012 0.000 0.249 52 D C 1.109 177.436 176.300 0.045 0.000 1.144 52 D CA 0.038 54.065 54.000 0.044 0.000 0.880 52 D CB 1.276 42.108 40.800 0.055 0.000 1.182 52 D HN 0.813 nan 8.370 nan 0.000 0.451 53 G N 1.281 110.104 108.800 0.037 0.000 2.776 53 G HA2 -0.170 3.797 3.960 0.012 0.000 0.209 53 G HA3 -0.170 3.797 3.960 0.012 0.000 0.209 53 G C 0.622 175.544 174.900 0.038 0.000 1.145 53 G CA -0.174 44.946 45.100 0.034 0.000 0.791 53 G HN 0.434 nan 8.290 nan 0.000 0.530 54 D N 0.851 121.278 120.400 0.044 0.000 2.383 54 D HA 0.011 4.658 4.640 0.012 0.000 0.275 54 D C 1.227 177.555 176.300 0.047 0.000 1.344 54 D CA 0.271 54.297 54.000 0.043 0.000 0.984 54 D CB 0.396 41.226 40.800 0.050 0.000 1.104 54 D HN 0.228 nan 8.370 nan 0.000 0.524 55 K N 0.942 121.362 120.400 0.033 0.000 2.504 55 K HA -0.058 4.270 4.320 0.012 0.000 0.195 55 K C 1.563 178.173 176.600 0.016 0.000 1.036 55 K CA 0.376 56.681 56.287 0.030 0.000 0.984 55 K CB 0.188 32.701 32.500 0.022 0.000 0.788 55 K HN 0.275 nan 8.250 nan 0.000 0.488 56 S N 0.424 116.130 115.700 0.009 0.000 2.634 56 S HA 0.148 4.626 4.470 0.012 0.000 0.221 56 S C 0.294 174.871 174.600 -0.039 0.000 0.952 56 S CA -0.520 57.672 58.200 -0.014 0.000 0.930 56 S CB 0.149 63.342 63.200 -0.012 0.000 0.780 56 S HN 0.088 nan 8.310 nan 0.000 0.498 57 R N 0.068 120.560 120.500 -0.013 0.000 2.510 57 R HA 0.406 4.753 4.340 0.012 0.000 0.294 57 R C -1.236 175.119 176.300 0.092 0.000 1.056 57 R CA -0.808 55.266 56.100 -0.043 0.000 0.918 57 R CB 0.585 30.924 30.300 0.065 0.000 1.187 57 R HN 0.230 nan 8.270 nan 0.000 0.437 58 F N 3.560 123.515 119.950 0.008 0.000 3.067 58 F HA -0.262 4.270 4.527 0.007 0.000 0.279 58 F C 0.301 176.106 175.800 0.008 0.000 0.945 58 F CA 0.419 58.424 58.000 0.008 0.000 0.948 58 F CB -1.193 37.812 39.000 0.009 0.000 0.898 58 F HN 0.640 nan 8.300 nan 0.000 0.746 59 L N -0.666 120.621 121.223 0.107 0.000 3.976 59 L HA -0.203 4.145 4.340 0.012 0.000 0.418 59 L C 1.431 178.351 176.870 0.084 0.000 1.177 59 L CA 1.561 56.447 54.840 0.077 0.000 0.968 59 L CB -1.736 40.366 42.059 0.073 0.000 1.933 59 L HN 1.172 nan 8.230 nan 0.000 0.976 60 G N -1.527 107.334 108.800 0.103 0.000 2.132 60 G HA2 -0.341 3.627 3.960 0.012 0.000 0.234 60 G HA3 -0.341 3.627 3.960 0.012 0.000 0.234 60 G C 0.699 175.651 174.900 0.088 0.000 0.989 60 G CA 0.347 45.498 45.100 0.085 0.000 0.676 60 G HN 0.455 nan 8.290 nan 0.000 0.522 61 K N 0.420 120.893 120.400 0.121 0.000 2.699 61 K HA 0.408 4.735 4.320 0.012 0.000 0.210 61 K C 1.420 178.034 176.600 0.023 0.000 1.076 61 K CA 0.157 56.482 56.287 0.064 0.000 1.109 61 K CB 0.676 33.203 32.500 0.044 0.000 0.862 61 K HN 0.389 nan 8.250 nan 0.000 0.470 62 G N 0.200 109.055 108.800 0.092 0.000 2.599 62 G HA2 0.278 4.246 3.960 0.012 0.000 0.264 62 G HA3 0.278 4.246 3.960 0.012 0.000 0.264 62 G C 0.413 175.317 174.900 0.007 0.000 1.200 62 G CA -0.440 44.698 45.100 0.062 0.000 0.896 62 G HN 0.121 nan 8.290 nan 0.000 0.536 63 V N -1.922 117.984 119.914 -0.014 0.000 2.967 63 V HA 0.237 4.364 4.120 0.012 0.000 0.364 63 V C 1.546 177.648 176.094 0.013 0.000 1.373 63 V CA 0.503 62.799 62.300 -0.006 0.000 1.193 63 V CB -0.465 31.338 31.823 -0.034 0.000 1.236 63 V HN 0.877 nan 8.190 nan 0.000 0.582 64 T N -1.754 112.821 114.554 0.034 0.000 2.788 64 T HA -0.174 4.184 4.350 0.012 0.000 0.268 64 T C 1.652 176.373 174.700 0.036 0.000 1.044 64 T CA 1.826 63.949 62.100 0.038 0.000 1.139 64 T CB -0.351 68.549 68.868 0.052 0.000 0.867 64 T HN 0.551 nan 8.240 nan 0.000 0.454 65 K N 1.389 121.814 120.400 0.041 0.000 2.002 65 K HA 0.060 4.388 4.320 0.012 0.000 0.209 65 K C 2.888 179.524 176.600 0.060 0.000 1.048 65 K CA 1.365 57.682 56.287 0.051 0.000 0.930 65 K CB -0.617 31.915 32.500 0.052 0.000 0.714 65 K HN 0.458 nan 8.250 nan 0.000 0.438 66 A N 1.136 123.988 122.820 0.053 0.000 1.908 66 A HA -0.140 4.187 4.320 0.012 0.000 0.218 66 A C 2.401 180.003 177.584 0.029 0.000 1.181 66 A CA 1.591 53.663 52.037 0.058 0.000 0.627 66 A CB -0.779 18.246 19.000 0.042 0.000 0.818 66 A HN 0.094 nan 8.150 nan 0.000 0.445 67 V N -0.114 119.809 119.914 0.015 0.000 2.392 67 V HA -0.276 3.851 4.120 0.012 0.000 0.249 67 V C 3.032 179.123 176.094 -0.006 0.000 1.059 67 V CA 1.949 64.249 62.300 -0.001 0.000 1.051 67 V CB -1.256 30.569 31.823 0.003 0.000 0.658 67 V HN 0.634 nan 8.190 nan 0.000 0.455 68 A N 0.022 122.848 122.820 0.009 0.000 1.902 68 A HA -0.123 4.205 4.320 0.012 0.000 0.217 68 A C 2.461 180.034 177.584 -0.018 0.000 1.181 68 A CA 2.047 54.088 52.037 0.006 0.000 0.623 68 A CB -0.798 18.218 19.000 0.027 0.000 0.818 68 A HN 0.578 nan 8.150 nan 0.000 0.443 69 A N -0.436 122.380 122.820 -0.007 0.000 1.908 69 A HA -0.055 4.273 4.320 0.012 0.000 0.218 69 A C 2.250 179.690 177.584 -0.240 0.000 1.181 69 A CA 1.983 53.956 52.037 -0.105 0.000 0.627 69 A CB -1.025 17.986 19.000 0.018 0.000 0.818 69 A HN 0.413 nan 8.150 nan 0.000 0.445 70 V N 1.064 120.892 119.914 -0.143 0.000 2.237 70 V HA -0.292 3.835 4.120 0.012 0.000 0.245 70 V C 2.349 178.375 176.094 -0.113 0.000 1.046 70 V CA 2.201 64.421 62.300 -0.134 0.000 1.007 70 V CB -0.986 30.794 31.823 -0.073 0.000 0.638 70 V HN 0.587 nan 8.190 nan 0.000 0.445 71 N N 0.615 119.270 118.700 -0.074 0.000 2.084 71 N HA -0.095 4.652 4.740 0.012 0.000 0.190 71 N C 1.554 177.024 175.510 -0.066 0.000 1.030 71 N CA 1.612 54.628 53.050 -0.056 0.000 0.849 71 N CB -0.635 37.832 38.487 -0.034 0.000 1.012 71 N HN 0.536 nan 8.380 nan 0.000 0.423 72 G N 2.775 111.532 108.800 -0.073 0.000 2.713 72 G HA2 -0.103 3.864 3.960 0.012 0.000 0.170 72 G HA3 -0.103 3.864 3.960 0.012 0.000 0.170 72 G C -0.947 173.894 174.900 -0.099 0.000 1.724 72 G CA 0.661 45.722 45.100 -0.066 0.000 0.892 72 G HN 0.204 nan 8.290 nan 0.000 0.376 73 P HA -0.122 nan 4.420 nan 0.000 0.212 73 P C 2.149 179.316 177.300 -0.222 0.000 1.178 73 P CA 1.516 64.524 63.100 -0.153 0.000 0.915 73 P CB -0.166 31.451 31.700 -0.139 0.000 0.788 74 I N 0.241 120.567 120.570 -0.406 0.000 2.113 74 I HA -0.351 3.826 4.170 0.012 0.000 0.242 74 I C 2.704 178.722 176.117 -0.164 0.000 1.057 74 I CA 2.008 63.112 61.300 -0.328 0.000 1.314 74 I CB -1.208 36.573 38.000 -0.365 0.000 1.022 74 I HN -0.025 nan 8.210 nan 0.000 0.408 75 A N 0.421 123.161 122.820 -0.134 0.000 1.841 75 A HA -0.331 3.996 4.320 0.012 0.000 0.216 75 A C 2.518 180.067 177.584 -0.058 0.000 1.199 75 A CA 3.019 55.009 52.037 -0.077 0.000 0.621 75 A CB -1.429 17.532 19.000 -0.064 0.000 0.835 75 A HN 0.481 nan 8.150 nan 0.000 0.445 76 Q N -1.168 118.598 119.800 -0.057 0.000 2.248 76 Q HA 0.028 4.375 4.340 0.012 0.000 0.208 76 Q C 2.314 178.296 176.000 -0.031 0.000 0.984 76 Q CA 2.716 58.497 55.803 -0.037 0.000 0.875 76 Q CB -1.292 27.427 28.738 -0.031 0.000 0.910 76 Q HN 1.268 nan 8.270 nan 0.000 0.433 77 A N -0.390 122.404 122.820 -0.044 0.000 2.016 77 A HA 0.264 4.591 4.320 0.012 0.000 0.217 77 A C 2.200 179.770 177.584 -0.023 0.000 1.162 77 A CA 1.225 53.245 52.037 -0.029 0.000 0.662 77 A CB 0.071 19.050 19.000 -0.034 0.000 0.812 77 A HN 0.562 nan 8.150 nan 0.000 0.450 78 L N 0.032 121.236 121.223 -0.031 0.000 2.513 78 L HA 0.168 4.515 4.340 0.012 0.000 0.222 78 L C 0.043 176.906 176.870 -0.011 0.000 1.096 78 L CA -0.395 54.432 54.840 -0.021 0.000 0.857 78 L CB -0.109 41.934 42.059 -0.027 0.000 1.026 78 L HN 0.183 nan 8.230 nan 0.000 0.469 79 I N 1.510 122.072 120.570 -0.013 0.000 2.826 79 I HA -0.059 4.118 4.170 0.012 0.000 0.295 79 I C 1.554 177.670 176.117 -0.002 0.000 1.213 79 I CA 1.500 62.797 61.300 -0.006 0.000 1.436 79 I CB -0.193 37.801 38.000 -0.009 0.000 1.348 79 I HN 0.443 nan 8.210 nan 0.000 0.570 80 G N 5.811 114.613 108.800 0.003 0.000 2.284 80 G HA2 -0.231 3.736 3.960 0.012 0.000 0.247 80 G HA3 -0.231 3.736 3.960 0.012 0.000 0.247 80 G C 0.607 175.509 174.900 0.003 0.000 1.012 80 G CA -0.249 44.853 45.100 0.004 0.000 0.618 80 G HN 0.493 nan 8.290 nan 0.000 0.521 81 K N 1.201 121.602 120.400 0.001 0.000 2.219 81 K HA 0.326 4.654 4.320 0.012 0.000 0.258 81 K C -0.262 176.338 176.600 0.000 0.000 1.008 81 K CA -0.299 55.988 56.287 0.000 0.000 0.928 81 K CB 0.680 33.180 32.500 -0.001 0.000 0.983 81 K HN 0.305 nan 8.250 nan 0.000 0.484 82 D N 0.822 121.222 120.400 -0.001 0.000 2.393 82 D HA 0.182 4.829 4.640 0.012 0.000 0.232 82 D C 0.793 177.090 176.300 -0.004 0.000 1.192 82 D CA -0.108 53.889 54.000 -0.005 0.000 0.882 82 D CB 0.668 41.465 40.800 -0.006 0.000 1.038 82 D HN 0.454 nan 8.370 nan 0.000 0.499 83 A N 4.572 127.387 122.820 -0.008 0.000 2.024 83 A HA -0.213 4.114 4.320 0.012 0.000 0.220 83 A C 2.019 179.609 177.584 0.009 0.000 1.164 83 A CA 1.491 53.525 52.037 -0.005 0.000 0.643 83 A CB -0.420 18.568 19.000 -0.019 0.000 0.806 83 A HN 0.613 nan 8.150 nan 0.000 0.451 84 K N 0.104 120.500 120.400 -0.007 0.000 2.152 84 K HA -0.191 4.136 4.320 0.012 0.000 0.206 84 K C 0.089 176.728 176.600 0.066 0.000 1.048 84 K CA 1.338 57.639 56.287 0.023 0.000 0.933 84 K CB -0.126 32.365 32.500 -0.015 0.000 0.721 84 K HN 0.459 nan 8.250 nan 0.000 0.447 85 D N 0.215 120.633 120.400 0.030 0.000 2.393 85 D HA -0.002 4.645 4.640 0.012 0.000 0.232 85 D C 0.663 176.972 176.300 0.015 0.000 1.192 85 D CA -0.098 53.913 54.000 0.019 0.000 0.882 85 D CB 1.265 42.069 40.800 0.007 0.000 1.038 85 D HN 0.060 nan 8.370 nan 0.000 0.499 86 Q N 3.855 123.661 119.800 0.010 0.000 1.990 86 Q HA -0.059 4.288 4.340 0.012 0.000 0.200 86 Q C 1.866 177.861 176.000 -0.009 0.000 0.980 86 Q CA 2.094 57.895 55.803 -0.003 0.000 0.832 86 Q CB -0.485 28.233 28.738 -0.034 0.000 0.897 86 Q HN 0.566 nan 8.270 nan 0.000 0.427 87 A N -0.127 122.685 122.820 -0.014 0.000 1.958 87 A HA -0.165 4.162 4.320 0.012 0.000 0.221 87 A C 2.252 179.834 177.584 -0.003 0.000 1.178 87 A CA 1.989 54.020 52.037 -0.010 0.000 0.642 87 A CB -1.470 17.522 19.000 -0.013 0.000 0.816 87 A HN 0.572 nan 8.150 nan 0.000 0.453 88 G N -0.303 108.496 108.800 -0.002 0.000 2.402 88 G HA2 -0.093 3.875 3.960 0.012 0.000 0.216 88 G HA3 -0.093 3.875 3.960 0.012 0.000 0.216 88 G C 1.382 176.284 174.900 0.003 0.000 1.162 88 G CA 0.992 46.093 45.100 0.001 0.000 0.777 88 G HN 0.372 nan 8.290 nan 0.000 0.539 89 I N 1.765 122.336 120.570 0.002 0.000 2.286 89 I HA -0.077 4.100 4.170 0.012 0.000 0.248 89 I C 1.899 178.017 176.117 0.001 0.000 1.115 89 I CA 1.098 62.398 61.300 -0.000 0.000 1.392 89 I CB -0.784 37.215 38.000 -0.002 0.000 1.065 89 I HN 0.098 nan 8.210 nan 0.000 0.418 90 D N 0.554 120.955 120.400 0.001 0.000 2.269 90 D HA -0.139 4.509 4.640 0.012 0.000 0.208 90 D C 2.159 178.468 176.300 0.016 0.000 0.963 90 D CA 0.623 54.627 54.000 0.006 0.000 0.864 90 D CB 0.056 40.856 40.800 0.001 0.000 0.936 90 D HN 0.268 nan 8.370 nan 0.000 0.505 91 K N 1.433 121.841 120.400 0.014 0.000 2.044 91 K HA -0.039 4.289 4.320 0.012 0.000 0.204 91 K C 2.094 178.711 176.600 0.028 0.000 1.049 91 K CA 0.434 56.732 56.287 0.018 0.000 0.945 91 K CB -0.054 32.453 32.500 0.011 0.000 0.724 91 K HN 0.240 nan 8.250 nan 0.000 0.440 92 I N -1.544 119.040 120.570 0.024 0.000 3.241 92 I HA -0.095 4.082 4.170 0.012 0.000 0.280 92 I C 2.008 178.155 176.117 0.050 0.000 1.320 92 I CA 0.634 61.953 61.300 0.031 0.000 1.413 92 I CB -0.201 37.810 38.000 0.018 0.000 1.060 92 I HN 0.038 nan 8.210 nan 0.000 0.500 93 M N 1.098 120.731 119.600 0.054 0.000 2.691 93 M HA 0.105 4.593 4.480 0.012 0.000 0.261 93 M C 2.718 179.112 176.300 0.157 0.000 1.227 93 M CA 1.059 56.412 55.300 0.088 0.000 1.197 93 M CB 0.142 32.768 32.600 0.043 0.000 1.294 93 M HN 0.409 nan 8.290 nan 0.000 0.508 94 I N -0.328 120.300 120.570 0.097 0.000 2.546 94 I HA -0.187 3.991 4.170 0.012 0.000 0.255 94 I C 1.615 177.772 176.117 0.067 0.000 1.163 94 I CA 1.982 63.332 61.300 0.082 0.000 1.457 94 I CB -1.055 36.974 38.000 0.047 0.000 1.092 94 I HN 0.176 nan 8.210 nan 0.000 0.434 95 D N -0.022 120.418 120.400 0.067 0.000 2.162 95 D HA -0.053 4.594 4.640 0.012 0.000 0.203 95 D C 2.170 178.511 176.300 0.067 0.000 0.967 95 D CA 0.884 54.913 54.000 0.049 0.000 0.840 95 D CB -0.062 40.762 40.800 0.040 0.000 0.972 95 D HN 0.571 nan 8.370 nan 0.000 0.482 96 L N 0.748 122.055 121.223 0.141 0.000 2.079 96 L HA -0.225 4.122 4.340 0.012 0.000 0.210 96 L C 1.927 178.876 176.870 0.132 0.000 1.081 96 L CA 1.476 56.450 54.840 0.223 0.000 0.752 96 L CB -0.089 42.191 42.059 0.368 0.000 0.896 96 L HN -0.056 nan 8.230 nan 0.000 0.433 97 D N -1.160 119.281 120.400 0.067 0.000 2.149 97 D HA -0.141 4.506 4.640 0.012 0.000 0.198 97 D C 1.718 177.851 176.300 -0.278 0.000 0.990 97 D CA 1.831 55.571 54.000 -0.434 0.000 0.839 97 D CB 0.060 40.750 40.800 -0.183 0.000 0.948 97 D HN 0.514 nan 8.370 nan 0.000 0.460 98 G N -0.688 108.047 108.800 -0.109 0.000 2.708 98 G HA2 -0.371 3.596 3.960 0.012 0.000 0.229 98 G HA3 -0.371 3.596 3.960 0.012 0.000 0.229 98 G C 0.765 175.623 174.900 -0.070 0.000 1.236 98 G CA 1.186 46.239 45.100 -0.079 0.000 0.749 98 G HN 0.742 nan 8.290 nan 0.000 0.515 99 T N -1.213 113.283 114.554 -0.097 0.000 2.766 99 T HA 0.545 4.903 4.350 0.012 0.000 0.295 99 T C 1.167 175.842 174.700 -0.041 0.000 1.024 99 T CA 0.977 63.036 62.100 -0.068 0.000 1.018 99 T CB 1.888 70.709 68.868 -0.080 0.000 1.002 99 T HN 0.550 nan 8.240 nan 0.000 0.532 100 E N 0.431 120.616 120.200 -0.026 0.000 2.102 100 E HA -0.078 4.279 4.350 0.012 0.000 0.190 100 E C 1.648 178.246 176.600 -0.003 0.000 0.971 100 E CA 0.827 57.221 56.400 -0.010 0.000 0.821 100 E CB -0.149 29.548 29.700 -0.006 0.000 0.777 100 E HN 0.913 nan 8.360 nan 0.000 0.460 101 N N 0.514 119.210 118.700 -0.006 0.000 2.362 101 N HA 0.009 4.757 4.740 0.012 0.000 0.204 101 N C -0.606 174.904 175.510 0.001 0.000 1.166 101 N CA -0.103 52.949 53.050 0.003 0.000 0.831 101 N CB 0.021 38.510 38.487 0.004 0.000 1.008 101 N HN -0.050 nan 8.380 nan 0.000 0.472 102 K N -0.157 120.236 120.400 -0.011 0.000 3.419 102 K HA -0.166 4.162 4.320 0.012 0.000 0.272 102 K C -0.059 176.526 176.600 -0.025 0.000 0.973 102 K CA 0.226 56.504 56.287 -0.014 0.000 0.749 102 K CB -1.462 31.056 32.500 0.030 0.000 1.403 102 K HN 0.288 nan 8.250 nan 0.000 0.456 103 S N -0.109 115.556 115.700 -0.058 0.000 2.439 103 S HA -0.054 4.423 4.470 0.012 0.000 0.224 103 S C 1.783 176.332 174.600 -0.086 0.000 1.029 103 S CA 0.687 58.856 58.200 -0.052 0.000 0.946 103 S CB 0.169 63.340 63.200 -0.047 0.000 0.797 103 S HN 0.460 nan 8.310 nan 0.000 0.504 104 K N 0.731 121.015 120.400 -0.195 0.000 1.965 104 K HA -0.104 4.223 4.320 0.012 0.000 0.218 104 K C 1.425 177.911 176.600 -0.190 0.000 1.048 104 K CA 1.803 57.901 56.287 -0.315 0.000 0.960 104 K CB -0.253 31.838 32.500 -0.683 0.000 0.732 104 K HN 0.264 nan 8.250 nan 0.000 0.444 105 F N -0.188 119.763 119.950 0.002 0.000 2.335 105 F HA 0.244 4.778 4.527 0.012 0.000 0.296 105 F C 1.103 176.903 175.800 -0.000 0.000 1.091 105 F CA 0.724 58.724 58.000 0.001 0.000 1.399 105 F CB -0.447 38.552 39.000 -0.001 0.000 1.067 105 F HN 0.385 nan 8.300 nan 0.000 0.520 106 G N -0.294 108.594 108.800 0.146 0.000 2.911 106 G HA2 0.185 4.152 3.960 0.012 0.000 0.686 106 G HA3 0.185 4.152 3.960 0.012 0.000 0.686 106 G C 0.621 175.573 174.900 0.088 0.000 1.136 106 G CA -0.569 44.583 45.100 0.087 0.000 0.764 106 G HN 0.481 nan 8.290 nan 0.000 0.626 107 A N 1.696 124.551 122.820 0.058 0.000 2.019 107 A HA -0.064 4.263 4.320 0.012 0.000 0.219 107 A C 2.237 179.845 177.584 0.040 0.000 1.164 107 A CA 2.104 54.173 52.037 0.052 0.000 0.644 107 A CB -0.386 18.644 19.000 0.049 0.000 0.805 107 A HN 1.620 nan 8.150 nan 0.000 0.449 108 N N 0.229 118.950 118.700 0.036 0.000 2.550 108 N HA 0.091 4.838 4.740 0.012 0.000 0.186 108 N C 1.171 176.686 175.510 0.008 0.000 1.110 108 N CA 1.267 54.328 53.050 0.019 0.000 0.912 108 N CB -0.193 38.303 38.487 0.015 0.000 0.968 108 N HN 0.407 nan 8.380 nan 0.000 0.448 109 A N 0.847 123.683 122.820 0.027 0.000 1.970 109 A HA 0.330 4.657 4.320 0.012 0.000 0.204 109 A C 2.211 179.795 177.584 -0.000 0.000 1.325 109 A CA -0.130 51.916 52.037 0.016 0.000 0.767 109 A CB -0.154 18.875 19.000 0.049 0.000 0.949 109 A HN 0.136 nan 8.150 nan 0.000 0.481 110 I N -0.189 120.400 120.570 0.032 0.000 2.315 110 I HA -0.195 3.982 4.170 0.012 0.000 0.248 110 I C 2.409 178.511 176.117 -0.024 0.000 1.117 110 I CA 1.118 62.430 61.300 0.020 0.000 1.404 110 I CB -0.136 37.904 38.000 0.066 0.000 1.071 110 I HN 0.387 nan 8.210 nan 0.000 0.419 111 L N 1.078 122.278 121.223 -0.039 0.000 2.056 111 L HA -0.097 4.251 4.340 0.012 0.000 0.207 111 L C 2.627 179.411 176.870 -0.142 0.000 1.078 111 L CA 1.940 56.715 54.840 -0.109 0.000 0.749 111 L CB -0.606 41.383 42.059 -0.117 0.000 0.901 111 L HN 0.165 nan 8.230 nan 0.000 0.433 112 A N -0.896 121.866 122.820 -0.098 0.000 1.873 112 A HA -0.205 4.123 4.320 0.012 0.000 0.218 112 A C 2.255 179.790 177.584 -0.082 0.000 1.193 112 A CA 2.419 54.402 52.037 -0.090 0.000 0.629 112 A CB -1.232 17.734 19.000 -0.056 0.000 0.826 112 A HN 0.315 nan 8.150 nan 0.000 0.447 113 V N -0.640 119.235 119.914 -0.066 0.000 2.379 113 V HA -0.181 3.947 4.120 0.012 0.000 0.245 113 V C 2.781 178.839 176.094 -0.059 0.000 1.044 113 V CA 2.137 64.403 62.300 -0.056 0.000 1.036 113 V CB -0.693 31.097 31.823 -0.054 0.000 0.664 113 V HN 0.685 nan 8.190 nan 0.000 0.453 114 S N -0.103 115.556 115.700 -0.068 0.000 2.359 114 S HA -0.213 4.264 4.470 0.012 0.000 0.223 114 S C 1.938 176.490 174.600 -0.081 0.000 1.039 114 S CA 2.074 60.233 58.200 -0.068 0.000 1.042 114 S CB -0.327 62.826 63.200 -0.078 0.000 0.915 114 S HN 0.501 nan 8.310 nan 0.000 0.439 115 L N 0.916 122.062 121.223 -0.129 0.000 2.027 115 L HA -0.012 4.336 4.340 0.012 0.000 0.206 115 L C 3.014 179.840 176.870 -0.073 0.000 1.074 115 L CA 1.145 55.908 54.840 -0.129 0.000 0.745 115 L CB -0.859 41.066 42.059 -0.222 0.000 0.898 115 L HN 0.422 nan 8.230 nan 0.000 0.433 116 A N 0.718 123.496 122.820 -0.070 0.000 1.948 116 A HA -0.307 4.020 4.320 0.012 0.000 0.220 116 A C 2.018 179.578 177.584 -0.039 0.000 1.177 116 A CA 2.423 54.429 52.037 -0.051 0.000 0.636 116 A CB -0.919 18.054 19.000 -0.046 0.000 0.815 116 A HN 0.559 nan 8.150 nan 0.000 0.449 117 N N 0.080 118.760 118.700 -0.032 0.000 2.058 117 N HA -0.085 4.663 4.740 0.012 0.000 0.191 117 N C 1.784 177.296 175.510 0.004 0.000 1.037 117 N CA 2.244 55.285 53.050 -0.016 0.000 0.848 117 N CB -0.418 38.062 38.487 -0.012 0.000 1.021 117 N HN 0.349 nan 8.380 nan 0.000 0.422 118 A N 0.640 123.474 122.820 0.025 0.000 1.873 118 A HA -0.201 4.126 4.320 0.012 0.000 0.218 118 A C 2.121 179.758 177.584 0.087 0.000 1.193 118 A CA 1.809 53.910 52.037 0.106 0.000 0.629 118 A CB -0.687 18.356 19.000 0.072 0.000 0.826 118 A HN 0.438 nan 8.150 nan 0.000 0.447 119 K N -0.459 119.953 120.400 0.019 0.000 2.063 119 K HA -0.100 4.228 4.320 0.012 0.000 0.208 119 K C 2.339 178.903 176.600 -0.060 0.000 1.048 119 K CA 1.171 57.449 56.287 -0.016 0.000 0.928 119 K CB -0.372 32.114 32.500 -0.023 0.000 0.713 119 K HN 0.464 nan 8.250 nan 0.000 0.442 120 A N 1.615 124.399 122.820 -0.060 0.000 1.877 120 A HA -0.156 4.172 4.320 0.012 0.000 0.216 120 A C 2.403 179.904 177.584 -0.139 0.000 1.186 120 A CA 1.973 53.967 52.037 -0.073 0.000 0.620 120 A CB -0.760 18.206 19.000 -0.056 0.000 0.822 120 A HN 0.349 nan 8.150 nan 0.000 0.443 121 A N -0.180 122.540 122.820 -0.165 0.000 1.902 121 A HA 0.157 4.484 4.320 0.012 0.000 0.217 121 A C 2.516 179.773 177.584 -0.544 0.000 1.181 121 A CA 2.138 53.990 52.037 -0.307 0.000 0.623 121 A CB -1.079 17.802 19.000 -0.197 0.000 0.818 121 A HN 1.133 nan 8.150 nan 0.000 0.443 122 A N -0.203 122.287 122.820 -0.551 0.000 1.978 122 A HA 0.124 4.452 4.320 0.012 0.000 0.220 122 A C 2.455 179.851 177.584 -0.314 0.000 1.170 122 A CA 2.135 53.874 52.037 -0.496 0.000 0.636 122 A CB -0.894 17.986 19.000 -0.201 0.000 0.810 122 A HN 1.036 nan 8.150 nan 0.000 0.448 123 A N -0.181 122.500 122.820 -0.233 0.000 1.873 123 A HA 0.214 4.541 4.320 0.012 0.000 0.215 123 A C 2.499 179.876 177.584 -0.345 0.000 1.186 123 A CA 1.881 53.845 52.037 -0.122 0.000 0.616 123 A CB -1.018 18.013 19.000 0.052 0.000 0.823 123 A HN 1.078 nan 8.150 nan 0.000 0.442 124 A N 0.001 122.354 122.820 -0.779 0.000 1.972 124 A HA -0.139 4.188 4.320 0.012 0.000 0.219 124 A C 1.890 179.016 177.584 -0.763 0.000 1.169 124 A CA 1.623 52.745 52.037 -1.524 0.000 0.635 124 A CB -0.369 17.980 19.000 -1.084 0.000 0.810 124 A HN 0.533 nan 8.150 nan 0.000 0.446 125 K N -0.743 119.376 120.400 -0.468 0.000 2.458 125 K HA 0.228 4.555 4.320 0.012 0.000 0.194 125 K C 0.775 177.265 176.600 -0.184 0.000 1.024 125 K CA 0.386 56.502 56.287 -0.286 0.000 1.108 125 K CB -0.181 32.163 32.500 -0.261 0.000 0.846 125 K HN 0.581 nan 8.250 nan 0.000 0.518 126 G N 3.231 111.931 108.800 -0.168 0.000 2.371 126 G HA2 -0.278 3.689 3.960 0.012 0.000 0.299 126 G HA3 -0.278 3.689 3.960 0.012 0.000 0.299 126 G C -0.096 174.758 174.900 -0.077 0.000 1.014 126 G CA 1.029 46.088 45.100 -0.069 0.000 1.097 126 G HN 0.471 nan 8.290 nan 0.000 0.512 127 M N -2.808 116.723 119.600 -0.116 0.000 2.578 127 M HA 0.750 5.237 4.480 0.012 0.000 0.276 127 M C -3.140 173.043 176.300 -0.195 0.000 1.245 127 M CA -2.394 52.825 55.300 -0.134 0.000 0.871 127 M CB 1.316 33.850 32.600 -0.109 0.000 1.722 127 M HN -0.108 nan 8.290 nan 0.000 0.473 128 P HA 0.097 nan 4.420 nan 0.000 0.271 128 P C 0.376 177.444 177.300 -0.387 0.000 1.244 128 P CA -0.595 62.231 63.100 -0.456 0.000 0.793 128 P CB 0.512 31.607 31.700 -1.008 0.000 0.984 129 L N 1.965 123.046 121.223 -0.238 0.000 2.093 129 L HA -0.169 4.179 4.340 0.012 0.000 0.208 129 L C 2.086 178.949 176.870 -0.011 0.000 1.085 129 L CA 1.782 56.590 54.840 -0.054 0.000 0.755 129 L CB -1.744 40.330 42.059 0.025 0.000 0.904 129 L HN 0.463 nan 8.230 nan 0.000 0.435 130 Y N -1.072 119.258 120.300 0.050 0.000 2.403 130 Y HA -0.091 4.466 4.550 0.012 0.000 0.291 130 Y C 2.275 178.268 175.900 0.155 0.000 1.143 130 Y CA 1.343 59.478 58.100 0.057 0.000 1.257 130 Y CB -1.106 37.327 38.460 -0.045 0.000 0.984 130 Y HN 0.442 nan 8.280 nan 0.000 0.550 131 E N -0.501 119.631 120.200 -0.114 0.000 2.122 131 E HA -0.194 4.164 4.350 0.012 0.000 0.190 131 E C 1.915 178.612 176.600 0.162 0.000 0.977 131 E CA 0.707 57.198 56.400 0.152 0.000 0.820 131 E CB -0.254 29.415 29.700 -0.052 0.000 0.770 131 E HN 0.608 nan 8.360 nan 0.000 0.462 132 H N 0.754 119.806 119.070 -0.032 0.000 2.357 132 H HA -0.029 4.534 4.556 0.012 0.000 0.301 132 H C 1.899 177.237 175.328 0.017 0.000 1.082 132 H CA 1.720 57.755 56.048 -0.022 0.000 1.342 132 H CB -0.179 29.547 29.762 -0.059 0.000 1.389 132 H HN 0.167 nan 8.280 nan 0.000 0.511 133 I N 0.059 120.614 120.570 -0.024 0.000 2.226 133 I HA -0.275 3.902 4.170 0.012 0.000 0.245 133 I C 2.669 178.771 176.117 -0.024 0.000 1.100 133 I CA 1.076 62.336 61.300 -0.067 0.000 1.374 133 I CB -0.489 37.540 38.000 0.048 0.000 1.057 133 I HN 0.398 nan 8.210 nan 0.000 0.413 134 A N 0.414 123.283 122.820 0.081 0.000 1.940 134 A HA -0.238 4.089 4.320 0.012 0.000 0.219 134 A C 2.208 179.779 177.584 -0.022 0.000 1.176 134 A CA 1.775 53.840 52.037 0.047 0.000 0.631 134 A CB -0.545 18.506 19.000 0.086 0.000 0.814 134 A HN 0.475 nan 8.150 nan 0.000 0.446 135 E N -0.195 119.995 120.200 -0.016 0.000 2.047 135 E HA -0.102 4.255 4.350 0.012 0.000 0.191 135 E C 1.963 178.520 176.600 -0.071 0.000 0.987 135 E CA 0.983 57.365 56.400 -0.029 0.000 0.799 135 E CB -0.331 29.383 29.700 0.023 0.000 0.752 135 E HN 0.624 nan 8.360 nan 0.000 0.449 136 L N 1.334 122.467 121.223 -0.150 0.000 2.187 136 L HA -0.190 4.157 4.340 0.012 0.000 0.213 136 L C 2.308 179.124 176.870 -0.090 0.000 1.100 136 L CA 0.872 55.617 54.840 -0.157 0.000 0.765 136 L CB -0.431 41.473 42.059 -0.258 0.000 0.904 136 L HN 0.227 nan 8.230 nan 0.000 0.437 137 N N -0.329 118.327 118.700 -0.072 0.000 2.446 137 N HA -0.076 4.671 4.740 0.012 0.000 0.179 137 N C 1.230 176.712 175.510 -0.047 0.000 1.054 137 N CA 0.698 53.718 53.050 -0.050 0.000 0.905 137 N CB 0.383 38.849 38.487 -0.036 0.000 0.973 137 N HN 0.395 nan 8.380 nan 0.000 0.448 138 G N 0.633 109.403 108.800 -0.049 0.000 2.132 138 G HA2 -0.214 3.753 3.960 0.012 0.000 0.234 138 G HA3 -0.214 3.753 3.960 0.012 0.000 0.234 138 G C 0.124 174.992 174.900 -0.052 0.000 0.989 138 G CA 0.594 45.668 45.100 -0.044 0.000 0.676 138 G HN 0.461 nan 8.290 nan 0.000 0.522 139 T N -1.859 112.656 114.554 -0.065 0.000 3.504 139 T HA 0.645 5.002 4.350 0.012 0.000 0.286 139 T C -0.805 173.808 174.700 -0.145 0.000 1.530 139 T CA -0.537 61.507 62.100 -0.094 0.000 1.652 139 T CB 2.492 71.307 68.868 -0.089 0.000 0.895 139 T HN 0.097 nan 8.240 nan 0.000 0.674 140 P HA -0.147 nan 4.420 nan 0.000 0.208 140 P C 1.815 178.899 177.300 -0.360 0.000 1.180 140 P CA 1.785 64.799 63.100 -0.142 0.000 0.935 140 P CB -0.462 31.200 31.700 -0.065 0.000 0.785 141 G N -0.930 107.687 108.800 -0.305 0.000 2.679 141 G HA2 -0.123 3.844 3.960 0.012 0.000 0.212 141 G HA3 -0.123 3.844 3.960 0.012 0.000 0.212 141 G C 0.824 175.359 174.900 -0.608 0.000 1.137 141 G CA -0.041 44.809 45.100 -0.418 0.000 0.787 141 G HN 0.246 nan 8.290 nan 0.000 0.534 142 K N 1.066 121.158 120.400 -0.513 0.000 2.237 142 K HA 0.309 4.637 4.320 0.012 0.000 0.283 142 K C -1.131 175.255 176.600 -0.356 0.000 1.080 142 K CA -0.228 55.863 56.287 -0.327 0.000 0.965 142 K CB -0.437 31.956 32.500 -0.179 0.000 1.098 142 K HN 0.197 nan 8.250 nan 0.000 0.434 143 Y N 0.307 120.615 120.300 0.013 0.000 2.659 143 Y HA 0.634 5.191 4.550 0.012 0.000 0.333 143 Y C 0.110 176.003 175.900 -0.012 0.000 1.064 143 Y CA -1.105 56.996 58.100 0.002 0.000 1.141 143 Y CB 2.197 40.653 38.460 -0.006 0.000 1.316 143 Y HN 0.519 nan 8.280 nan 0.000 0.509 144 S N 0.967 116.770 115.700 0.173 0.000 2.606 144 S HA 0.482 4.960 4.470 0.012 0.000 0.290 144 S C -1.952 172.676 174.600 0.047 0.000 1.103 144 S CA -1.080 57.167 58.200 0.078 0.000 0.870 144 S CB 0.549 63.773 63.200 0.038 0.000 1.077 144 S HN 0.396 nan 8.310 nan 0.000 0.448 145 M N 3.955 123.590 119.600 0.059 0.000 2.084 145 M HA 0.413 4.900 4.480 0.012 0.000 0.351 145 M C -2.365 173.994 176.300 0.099 0.000 1.240 145 M CA -2.730 52.624 55.300 0.090 0.000 1.083 145 M CB 0.283 32.981 32.600 0.164 0.000 1.593 145 M HN 0.541 nan 8.290 nan 0.000 0.463 146 P HA 0.050 nan 4.420 nan 0.000 0.265 146 P C -0.398 176.939 177.300 0.062 0.000 1.193 146 P CA -0.151 62.960 63.100 0.018 0.000 0.765 146 P CB 0.603 32.310 31.700 0.011 0.000 0.823 147 V N 6.420 126.295 119.914 -0.066 0.000 2.455 147 V HA 0.164 4.291 4.120 0.012 0.000 0.273 147 V C -1.482 174.642 176.094 0.051 0.000 1.045 147 V CA -1.245 61.026 62.300 -0.049 0.000 0.976 147 V CB 0.576 32.276 31.823 -0.207 0.000 0.993 147 V HN 0.609 nan 8.190 nan 0.000 0.475 148 P HA 0.361 nan 4.420 nan 0.000 0.290 148 P C -0.909 176.432 177.300 0.068 0.000 1.276 148 P CA -0.707 62.461 63.100 0.112 0.000 0.808 148 P CB 1.334 33.167 31.700 0.222 0.000 0.966 149 M N 2.251 121.874 119.600 0.038 0.000 2.055 149 M HA 0.510 4.997 4.480 0.012 0.000 0.346 149 M C -0.528 175.792 176.300 0.034 0.000 1.074 149 M CA -0.503 54.813 55.300 0.026 0.000 1.009 149 M CB 0.809 33.414 32.600 0.008 0.000 1.423 149 M HN 0.067 nan 8.290 nan 0.000 0.410 150 M N 2.975 122.601 119.600 0.044 0.000 2.144 150 M HA 0.292 4.779 4.480 0.012 0.000 0.356 150 M C -0.091 176.244 176.300 0.058 0.000 1.217 150 M CA -0.225 55.105 55.300 0.049 0.000 1.087 150 M CB 0.878 33.478 32.600 -0.000 0.000 1.609 150 M HN 0.746 nan 8.290 nan 0.000 0.467 151 N N 1.859 120.596 118.700 0.061 0.000 2.412 151 N HA 0.056 4.804 4.740 0.012 0.000 0.254 151 N C -0.033 175.541 175.510 0.107 0.000 1.232 151 N CA 0.405 53.512 53.050 0.094 0.000 0.880 151 N CB 0.643 39.191 38.487 0.102 0.000 1.076 151 N HN 0.700 nan 8.380 nan 0.000 0.458 152 I N 3.004 123.670 120.570 0.161 0.000 4.547 152 I HA 0.390 4.568 4.170 0.012 0.000 0.303 152 I C -0.988 175.281 176.117 0.252 0.000 1.188 152 I CA 0.249 61.673 61.300 0.207 0.000 1.320 152 I CB 0.544 38.666 38.000 0.203 0.000 1.495 152 I HN 0.464 nan 8.210 nan 0.000 0.462 153 I N 2.006 122.735 120.570 0.265 0.000 2.498 153 I HA 0.349 4.526 4.170 0.012 0.000 0.290 153 I C -1.096 175.187 176.117 0.278 0.000 1.032 153 I CA -0.456 61.017 61.300 0.289 0.000 1.073 153 I CB 1.343 39.521 38.000 0.296 0.000 1.251 153 I HN 0.104 nan 8.210 nan 0.000 0.426 154 N N 3.294 122.134 118.700 0.232 0.000 2.405 154 N HA 0.805 5.552 4.740 0.012 0.000 0.299 154 N C 0.154 175.775 175.510 0.184 0.000 1.075 154 N CA -0.408 52.761 53.050 0.199 0.000 0.884 154 N CB 2.413 41.017 38.487 0.196 0.000 1.194 154 N HN 0.816 nan 8.380 nan 0.000 0.491 155 G N -1.127 107.759 108.800 0.142 0.000 2.947 155 G HA2 0.654 4.621 3.960 0.012 0.000 0.293 155 G HA3 0.654 4.621 3.960 0.012 0.000 0.293 155 G C 0.231 175.183 174.900 0.088 0.000 1.243 155 G CA -0.153 45.022 45.100 0.124 0.000 0.802 155 G HN 0.762 nan 8.290 nan 0.000 0.560 156 G N -0.204 108.647 108.800 0.086 0.000 2.634 156 G HA2 -0.298 3.669 3.960 0.012 0.000 0.309 156 G HA3 -0.298 3.669 3.960 0.012 0.000 0.309 156 G C 0.995 175.939 174.900 0.074 0.000 1.265 156 G CA 0.966 46.113 45.100 0.078 0.000 0.998 156 G HN 0.706 nan 8.290 nan 0.000 0.551 157 E N 0.628 120.850 120.200 0.037 0.000 2.347 157 E HA -0.029 4.329 4.350 0.012 0.000 0.196 157 E C 1.882 178.609 176.600 0.211 0.000 1.008 157 E CA 1.069 57.523 56.400 0.090 0.000 0.852 157 E CB -0.213 29.525 29.700 0.064 0.000 0.783 157 E HN 0.779 nan 8.360 nan 0.000 0.505 158 H N -0.722 118.378 119.070 0.050 0.000 2.524 158 H HA 0.392 4.954 4.556 0.010 0.000 0.280 158 H C 0.473 175.837 175.328 0.060 0.000 1.018 158 H CA -0.144 55.932 56.048 0.048 0.000 1.165 158 H CB 0.582 30.371 29.762 0.044 0.000 1.411 158 H HN 0.014 nan 8.280 nan 0.000 0.569 159 A N 0.495 123.422 122.820 0.178 0.000 2.581 159 A HA 0.284 4.612 4.320 0.012 0.000 0.290 159 A C -1.540 176.107 177.584 0.105 0.000 1.119 159 A CA -0.778 51.339 52.037 0.134 0.000 0.670 159 A CB 1.451 20.536 19.000 0.141 0.000 1.280 159 A HN 0.168 nan 8.150 nan 0.000 0.425 160 D N 0.416 120.871 120.400 0.092 0.000 2.634 160 D HA 0.426 5.074 4.640 0.012 0.000 0.318 160 D C -0.505 175.839 176.300 0.072 0.000 1.226 160 D CA -0.136 53.909 54.000 0.076 0.000 0.899 160 D CB -0.166 40.673 40.800 0.065 0.000 1.025 160 D HN 0.629 nan 8.370 nan 0.000 0.501 161 N N 0.013 118.760 118.700 0.078 0.000 3.278 161 N HA 0.278 5.025 4.740 0.012 0.000 0.307 161 N C -0.631 174.923 175.510 0.073 0.000 1.551 161 N CA -0.826 52.268 53.050 0.075 0.000 0.794 161 N CB 0.080 38.619 38.487 0.086 0.000 1.770 161 N HN -0.120 nan 8.380 nan 0.000 0.612 162 N N -1.006 117.736 118.700 0.070 0.000 2.758 162 N HA 0.303 5.051 4.740 0.012 0.000 0.293 162 N C -1.614 173.945 175.510 0.082 0.000 1.273 162 N CA -0.169 52.921 53.050 0.066 0.000 1.022 162 N CB -0.255 38.265 38.487 0.055 0.000 1.334 162 N HN 0.372 nan 8.380 nan 0.000 0.519 163 V N 0.523 120.496 119.914 0.099 0.000 2.448 163 V HA 0.251 4.379 4.120 0.012 0.000 0.295 163 V C 0.430 176.587 176.094 0.104 0.000 1.025 163 V CA -0.751 61.627 62.300 0.130 0.000 0.859 163 V CB 1.882 33.814 31.823 0.183 0.000 0.988 163 V HN 0.257 nan 8.190 nan 0.000 0.431 164 D N 2.768 123.214 120.400 0.077 0.000 2.162 164 D HA 0.039 4.686 4.640 0.012 0.000 0.205 164 D C 0.893 177.268 176.300 0.126 0.000 0.964 164 D CA 0.798 54.831 54.000 0.056 0.000 0.847 164 D CB 0.277 40.971 40.800 -0.176 0.000 0.988 164 D HN 0.315 nan 8.370 nan 0.000 0.480 165 I N 2.852 123.450 120.570 0.047 0.000 2.752 165 I HA -0.105 4.072 4.170 0.012 0.000 0.286 165 I C 1.874 177.920 176.117 -0.118 0.000 1.180 165 I CA 0.432 61.672 61.300 -0.099 0.000 1.404 165 I CB 0.076 37.732 38.000 -0.574 0.000 1.389 165 I HN 0.084 nan 8.210 nan 0.000 0.549 166 Q N 5.827 125.580 119.800 -0.079 0.000 2.173 166 Q HA -0.181 4.166 4.340 0.012 0.000 0.208 166 Q C -0.030 175.920 176.000 -0.084 0.000 0.989 166 Q CA 1.796 57.524 55.803 -0.124 0.000 0.872 166 Q CB 0.406 29.004 28.738 -0.233 0.000 0.909 166 Q HN 0.833 nan 8.270 nan 0.000 0.420 167 E N -1.836 118.277 120.200 -0.145 0.000 2.381 167 E HA 0.309 4.667 4.350 0.012 0.000 0.286 167 E C -1.544 174.949 176.600 -0.178 0.000 0.960 167 E CA -0.740 55.625 56.400 -0.059 0.000 0.793 167 E CB 0.387 30.120 29.700 0.055 0.000 1.225 167 E HN -0.027 nan 8.360 nan 0.000 0.420 168 F N 2.273 122.258 119.950 0.059 0.000 2.436 168 F HA 0.537 5.072 4.527 0.013 0.000 0.340 168 F C 0.178 176.000 175.800 0.038 0.000 1.113 168 F CA -0.364 57.655 58.000 0.031 0.000 1.022 168 F CB 1.728 40.737 39.000 0.014 0.000 1.128 168 F HN 0.397 nan 8.300 nan 0.000 0.466 169 M N 4.843 124.572 119.600 0.215 0.000 2.716 169 M HA 0.646 5.133 4.480 0.012 0.000 0.307 169 M C -0.873 175.490 176.300 0.105 0.000 1.223 169 M CA -0.930 54.449 55.300 0.131 0.000 0.871 169 M CB 2.820 35.466 32.600 0.077 0.000 1.739 169 M HN 0.459 nan 8.290 nan 0.000 0.475 170 I N -0.867 119.744 120.570 0.069 0.000 2.646 170 I HA 0.571 4.748 4.170 0.012 0.000 0.299 170 I C -1.431 174.699 176.117 0.020 0.000 1.036 170 I CA -0.782 60.543 61.300 0.041 0.000 1.074 170 I CB 1.987 40.005 38.000 0.030 0.000 1.258 170 I HN 0.658 nan 8.210 nan 0.000 0.430 171 Q N 5.284 125.091 119.800 0.012 0.000 2.347 171 Q HA 0.389 4.737 4.340 0.012 0.000 0.265 171 Q C -2.499 173.505 176.000 0.006 0.000 1.024 171 Q CA -1.687 54.124 55.803 0.014 0.000 0.731 171 Q CB 2.234 30.980 28.738 0.014 0.000 1.245 171 Q HN 0.461 nan 8.270 nan 0.000 0.472 172 P HA -0.084 nan 4.420 nan 0.000 0.235 172 P C 0.957 178.316 177.300 0.099 0.000 1.720 172 P CA 0.205 63.291 63.100 -0.023 0.000 1.003 172 P CB -0.140 31.509 31.700 -0.085 0.000 1.968 173 V N -1.527 118.430 119.914 0.071 0.000 2.594 173 V HA -0.100 4.028 4.120 0.012 0.000 0.253 173 V C 2.117 178.282 176.094 0.118 0.000 1.069 173 V CA 2.136 64.489 62.300 0.087 0.000 1.082 173 V CB -1.696 30.137 31.823 0.017 0.000 0.680 173 V HN 0.309 nan 8.190 nan 0.000 0.469 174 G N 0.161 109.003 108.800 0.070 0.000 2.598 174 G HA2 0.248 4.215 3.960 0.012 0.000 0.215 174 G HA3 0.248 4.215 3.960 0.012 0.000 0.215 174 G C 0.821 175.768 174.900 0.079 0.000 1.131 174 G CA 0.472 45.611 45.100 0.065 0.000 0.785 174 G HN 0.975 nan 8.290 nan 0.000 0.539 175 A N -0.167 122.702 122.820 0.082 0.000 2.406 175 A HA 0.505 4.832 4.320 0.012 0.000 0.243 175 A C 1.106 178.727 177.584 0.062 0.000 1.082 175 A CA 0.162 52.182 52.037 -0.027 0.000 0.786 175 A CB 0.463 19.299 19.000 -0.273 0.000 1.029 175 A HN 0.298 nan 8.150 nan 0.000 0.495 176 K N -0.589 119.789 120.400 -0.038 0.000 2.360 176 K HA 0.135 4.463 4.320 0.012 0.000 0.196 176 K C -0.052 176.534 176.600 -0.023 0.000 1.049 176 K CA 1.004 57.319 56.287 0.046 0.000 1.049 176 K CB 0.517 33.032 32.500 0.025 0.000 0.881 176 K HN 0.883 nan 8.250 nan 0.000 0.542 177 T N -3.556 110.829 114.554 -0.281 0.000 2.894 177 T HA 0.160 4.517 4.350 0.012 0.000 0.309 177 T C 0.612 174.908 174.700 -0.673 0.000 1.208 177 T CA -0.864 61.049 62.100 -0.313 0.000 1.016 177 T CB 1.739 70.515 68.868 -0.153 0.000 1.192 177 T HN -0.224 nan 8.240 nan 0.000 0.491 178 V N 1.311 120.939 119.914 -0.477 0.000 2.594 178 V HA -0.073 4.054 4.120 0.012 0.000 0.253 178 V C 2.548 178.482 176.094 -0.266 0.000 1.069 178 V CA 2.455 64.517 62.300 -0.398 0.000 1.082 178 V CB -0.760 31.030 31.823 -0.055 0.000 0.680 178 V HN 0.995 nan 8.190 nan 0.000 0.469 179 K N 0.074 120.354 120.400 -0.199 0.000 2.026 179 K HA -0.255 4.072 4.320 0.012 0.000 0.208 179 K C 2.204 178.712 176.600 -0.154 0.000 1.048 179 K CA 2.181 58.387 56.287 -0.135 0.000 0.929 179 K CB -0.346 32.099 32.500 -0.092 0.000 0.713 179 K HN 0.628 nan 8.250 nan 0.000 0.439 180 E N -0.201 119.886 120.200 -0.189 0.000 2.110 180 E HA -0.191 4.167 4.350 0.012 0.000 0.193 180 E C 1.769 178.248 176.600 -0.200 0.000 0.988 180 E CA 0.944 57.250 56.400 -0.158 0.000 0.804 180 E CB -0.114 29.497 29.700 -0.147 0.000 0.745 180 E HN 0.458 nan 8.360 nan 0.000 0.458 181 A N 1.146 123.781 122.820 -0.309 0.000 1.877 181 A HA -0.179 4.148 4.320 0.012 0.000 0.216 181 A C 2.144 179.590 177.584 -0.230 0.000 1.186 181 A CA 1.404 53.274 52.037 -0.278 0.000 0.620 181 A CB -0.659 18.139 19.000 -0.336 0.000 0.822 181 A HN 0.320 nan 8.150 nan 0.000 0.443 182 I N -0.985 119.446 120.570 -0.232 0.000 2.264 182 I HA -0.266 3.911 4.170 0.012 0.000 0.248 182 I C 2.701 178.687 176.117 -0.218 0.000 1.111 182 I CA 1.712 62.839 61.300 -0.289 0.000 1.382 182 I CB -0.279 37.578 38.000 -0.239 0.000 1.060 182 I HN 0.381 nan 8.210 nan 0.000 0.418 183 R N 0.985 121.403 120.500 -0.136 0.000 2.066 183 R HA -0.161 4.186 4.340 0.012 0.000 0.232 183 R C 2.378 178.660 176.300 -0.029 0.000 1.131 183 R CA 1.532 57.599 56.100 -0.054 0.000 0.955 183 R CB -0.153 30.139 30.300 -0.014 0.000 0.851 183 R HN 0.231 nan 8.270 nan 0.000 0.432 184 M N -0.420 119.119 119.600 -0.101 0.000 2.108 184 M HA -0.107 4.380 4.480 0.012 0.000 0.261 184 M C 2.310 178.523 176.300 -0.144 0.000 1.066 184 M CA 1.949 57.124 55.300 -0.208 0.000 1.107 184 M CB -0.449 31.859 32.600 -0.486 0.000 1.356 184 M HN 0.427 nan 8.290 nan 0.000 0.406 185 G N -0.874 107.828 108.800 -0.164 0.000 2.422 185 G HA2 -0.228 3.740 3.960 0.012 0.000 0.218 185 G HA3 -0.228 3.740 3.960 0.012 0.000 0.218 185 G C 1.597 176.460 174.900 -0.062 0.000 1.146 185 G CA 1.186 46.205 45.100 -0.136 0.000 0.769 185 G HN 0.472 nan 8.290 nan 0.000 0.547 186 S N 0.347 115.996 115.700 -0.084 0.000 2.356 186 S HA -0.121 4.356 4.470 0.012 0.000 0.223 186 S C 2.237 176.926 174.600 0.148 0.000 1.032 186 S CA 1.918 60.103 58.200 -0.025 0.000 1.005 186 S CB -0.330 62.870 63.200 0.000 0.000 0.867 186 S HN 0.571 nan 8.310 nan 0.000 0.449 187 E N 0.032 120.362 120.200 0.216 0.000 2.077 187 E HA -0.100 4.258 4.350 0.012 0.000 0.193 187 E C 2.178 179.021 176.600 0.405 0.000 0.989 187 E CA 1.493 58.103 56.400 0.350 0.000 0.800 187 E CB -0.233 29.705 29.700 0.397 0.000 0.746 187 E HN 0.399 nan 8.360 nan 0.000 0.452 188 V N 1.138 121.236 119.914 0.306 0.000 2.343 188 V HA -0.242 3.885 4.120 0.012 0.000 0.247 188 V C 1.992 178.247 176.094 0.269 0.000 1.051 188 V CA 1.681 64.148 62.300 0.278 0.000 1.036 188 V CB -0.542 31.380 31.823 0.164 0.000 0.654 188 V HN 0.243 nan 8.190 nan 0.000 0.451 189 F N 1.021 121.010 119.950 0.064 0.000 2.065 189 F HA -0.261 4.273 4.527 0.011 0.000 0.298 189 F C 2.584 178.455 175.800 0.118 0.000 1.112 189 F CA 2.237 60.261 58.000 0.040 0.000 1.212 189 F CB -0.578 38.313 39.000 -0.181 0.000 0.975 189 F HN 0.253 nan 8.300 nan 0.000 0.476 190 H N -1.209 117.905 119.070 0.074 0.000 2.423 190 H HA -0.102 4.461 4.556 0.012 0.000 0.297 190 H C 2.368 177.594 175.328 -0.169 0.000 1.075 190 H CA 1.723 57.700 56.048 -0.118 0.000 1.342 190 H CB -0.735 29.003 29.762 -0.038 0.000 1.395 190 H HN 0.454 nan 8.280 nan 0.000 0.530 191 H N 0.009 119.139 119.070 0.099 0.000 2.423 191 H HA -0.084 4.480 4.556 0.012 0.000 0.297 191 H C 2.336 177.641 175.328 -0.038 0.000 1.075 191 H CA 0.726 56.796 56.048 0.036 0.000 1.342 191 H CB -0.144 29.658 29.762 0.066 0.000 1.395 191 H HN 0.198 nan 8.280 nan 0.000 0.530 192 L N 1.046 122.303 121.223 0.056 0.000 2.046 192 L HA -0.073 4.275 4.340 0.012 0.000 0.208 192 L C 2.542 179.238 176.870 -0.289 0.000 1.077 192 L CA 1.785 56.587 54.840 -0.063 0.000 0.747 192 L CB -0.819 41.250 42.059 0.017 0.000 0.896 192 L HN 0.135 nan 8.230 nan 0.000 0.432 193 A N -0.527 122.024 122.820 -0.449 0.000 1.940 193 A HA -0.249 4.078 4.320 0.012 0.000 0.219 193 A C 2.302 179.709 177.584 -0.295 0.000 1.176 193 A CA 2.042 53.724 52.037 -0.592 0.000 0.631 193 A CB -0.533 18.207 19.000 -0.432 0.000 0.814 193 A HN 0.558 nan 8.150 nan 0.000 0.446 194 K N -0.532 119.766 120.400 -0.170 0.000 2.097 194 K HA -0.045 4.283 4.320 0.012 0.000 0.205 194 K C 1.828 178.379 176.600 -0.081 0.000 1.050 194 K CA 1.360 57.588 56.287 -0.098 0.000 0.938 194 K CB -0.324 32.149 32.500 -0.046 0.000 0.718 194 K HN 0.335 nan 8.250 nan 0.000 0.442 195 V N 1.912 121.778 119.914 -0.079 0.000 2.427 195 V HA -0.191 3.936 4.120 0.012 0.000 0.248 195 V C 2.179 178.217 176.094 -0.092 0.000 1.051 195 V CA 1.434 63.697 62.300 -0.063 0.000 1.048 195 V CB -0.404 31.392 31.823 -0.045 0.000 0.666 195 V HN 0.258 nan 8.190 nan 0.000 0.456 196 L N 0.287 121.415 121.223 -0.158 0.000 2.093 196 L HA -0.145 4.203 4.340 0.012 0.000 0.208 196 L C 2.970 179.769 176.870 -0.119 0.000 1.085 196 L CA 1.878 56.621 54.840 -0.160 0.000 0.755 196 L CB -0.865 41.027 42.059 -0.277 0.000 0.904 196 L HN 0.426 nan 8.230 nan 0.000 0.435 197 K N 0.426 120.752 120.400 -0.124 0.000 2.057 197 K HA 0.015 4.343 4.320 0.012 0.000 0.206 197 K C 2.198 178.765 176.600 -0.055 0.000 1.050 197 K CA 1.285 57.523 56.287 -0.083 0.000 0.935 197 K CB -1.164 31.288 32.500 -0.081 0.000 0.715 197 K HN 0.389 nan 8.250 nan 0.000 0.439 198 A N 1.288 124.077 122.820 -0.052 0.000 2.019 198 A HA -0.109 4.218 4.320 0.012 0.000 0.219 198 A C 2.119 179.685 177.584 -0.029 0.000 1.164 198 A CA 1.760 53.776 52.037 -0.034 0.000 0.644 198 A CB -0.182 18.801 19.000 -0.028 0.000 0.805 198 A HN 0.575 nan 8.150 nan 0.000 0.449 199 K N -1.065 119.313 120.400 -0.035 0.000 2.417 199 K HA 0.258 4.585 4.320 0.012 0.000 0.196 199 K C 0.831 177.418 176.600 -0.022 0.000 1.023 199 K CA 0.374 56.645 56.287 -0.026 0.000 1.122 199 K CB -0.034 32.448 32.500 -0.029 0.000 0.850 199 K HN 0.567 nan 8.250 nan 0.000 0.521 200 G N 2.251 111.036 108.800 -0.026 0.000 2.273 200 G HA2 -0.286 3.682 3.960 0.012 0.000 0.280 200 G HA3 -0.286 3.682 3.960 0.012 0.000 0.280 200 G C -0.000 174.890 174.900 -0.016 0.000 1.047 200 G CA 0.380 45.468 45.100 -0.019 0.000 0.869 200 G HN 0.172 nan 8.290 nan 0.000 0.502 201 M N -0.834 118.749 119.600 -0.029 0.000 2.654 201 M HA 0.365 4.853 4.480 0.012 0.000 0.310 201 M C 0.404 176.689 176.300 -0.025 0.000 1.211 201 M CA -1.051 54.236 55.300 -0.021 0.000 0.947 201 M CB 1.242 33.825 32.600 -0.028 0.000 1.647 201 M HN 0.109 nan 8.290 nan 0.000 0.481 202 N N 0.647 119.348 118.700 0.002 0.000 2.497 202 N HA 0.106 4.854 4.740 0.012 0.000 0.271 202 N C 0.398 175.921 175.510 0.021 0.000 1.142 202 N CA 0.185 53.247 53.050 0.020 0.000 0.965 202 N CB 0.803 39.318 38.487 0.047 0.000 1.077 202 N HN 0.707 nan 8.380 nan 0.000 0.462 203 T N 0.158 114.725 114.554 0.021 0.000 3.092 203 T HA 0.361 4.718 4.350 0.012 0.000 0.258 203 T C 0.509 175.365 174.700 0.260 0.000 1.031 203 T CA -0.492 61.633 62.100 0.041 0.000 0.925 203 T CB -0.136 68.679 68.868 -0.087 0.000 1.036 203 T HN 0.495 nan 8.240 nan 0.000 0.544 204 A N 2.700 125.631 122.820 0.185 0.000 2.484 204 A HA 0.560 4.887 4.320 0.012 0.000 0.268 204 A C 0.943 178.645 177.584 0.198 0.000 1.114 204 A CA -0.587 51.553 52.037 0.171 0.000 0.780 204 A CB -0.476 18.590 19.000 0.110 0.000 1.061 204 A HN 0.837 nan 8.150 nan 0.000 0.505 205 V N 2.209 122.226 119.914 0.172 0.000 3.625 205 V HA 0.582 4.709 4.120 0.012 0.000 0.302 205 V C 0.938 177.075 176.094 0.071 0.000 1.112 205 V CA 0.163 62.517 62.300 0.089 0.000 1.173 205 V CB -0.007 31.851 31.823 0.059 0.000 1.096 205 V HN 1.099 nan 8.190 nan 0.000 0.486 206 G N -0.433 108.391 108.800 0.040 0.000 3.008 206 G HA2 0.364 4.332 3.960 0.012 0.000 0.181 206 G HA3 0.364 4.332 3.960 0.012 0.000 0.181 206 G C 0.111 175.010 174.900 -0.002 0.000 1.309 206 G CA 0.217 45.334 45.100 0.029 0.000 1.009 206 G HN 0.672 nan 8.290 nan 0.000 0.584 207 D N -0.215 120.163 120.400 -0.036 0.000 2.178 207 D HA -0.035 4.613 4.640 0.012 0.000 0.202 207 D C 1.908 178.183 176.300 -0.042 0.000 0.974 207 D CA 0.990 54.953 54.000 -0.062 0.000 0.841 207 D CB 0.265 40.984 40.800 -0.135 0.000 0.953 207 D HN 0.534 nan 8.370 nan 0.000 0.478 208 E N -1.042 119.149 120.200 -0.014 0.000 2.474 208 E HA 0.273 4.630 4.350 0.012 0.000 0.195 208 E C 1.149 177.759 176.600 0.016 0.000 1.039 208 E CA 0.251 56.679 56.400 0.047 0.000 0.881 208 E CB 0.744 30.517 29.700 0.121 0.000 0.970 208 E HN 0.225 nan 8.360 nan 0.000 0.486 209 G N 0.785 109.575 108.800 -0.017 0.000 2.199 209 G HA2 -0.260 3.708 3.960 0.012 0.000 0.254 209 G HA3 -0.260 3.708 3.960 0.012 0.000 0.254 209 G C 0.590 175.431 174.900 -0.098 0.000 0.982 209 G CA -0.178 44.882 45.100 -0.066 0.000 0.632 209 G HN 0.496 nan 8.290 nan 0.000 0.529 210 G N -0.990 107.774 108.800 -0.059 0.000 2.557 210 G HA2 0.583 4.551 3.960 0.012 0.000 0.292 210 G HA3 0.583 4.551 3.960 0.012 0.000 0.292 210 G C -0.360 174.462 174.900 -0.131 0.000 1.237 210 G CA -0.742 44.305 45.100 -0.089 0.000 0.978 210 G HN 0.277 nan 8.290 nan 0.000 0.498 211 Y N -1.046 119.363 120.300 0.182 0.000 2.352 211 Y HA 0.515 5.072 4.550 0.012 0.000 0.326 211 Y C 0.721 176.687 175.900 0.111 0.000 1.166 211 Y CA -0.589 57.581 58.100 0.116 0.000 1.182 211 Y CB 2.146 40.644 38.460 0.063 0.000 1.216 211 Y HN 0.538 nan 8.280 nan 0.000 0.474 212 A N 3.518 126.492 122.820 0.257 0.000 3.253 212 A HA 0.385 4.712 4.320 0.012 0.000 0.290 212 A C -2.624 175.048 177.584 0.146 0.000 0.950 212 A CA -1.337 50.810 52.037 0.183 0.000 0.986 212 A CB -0.689 18.401 19.000 0.149 0.000 1.104 212 A HN 0.478 nan 8.150 nan 0.000 0.481 213 P HA 0.031 nan 4.420 nan 0.000 0.272 213 P C -0.384 176.961 177.300 0.076 0.000 1.230 213 P CA -0.128 63.021 63.100 0.082 0.000 0.788 213 P CB 0.623 32.350 31.700 0.045 0.000 0.949 214 N N 1.525 120.259 118.700 0.056 0.000 2.895 214 N HA 0.137 4.884 4.740 0.012 0.000 0.277 214 N C -0.406 175.133 175.510 0.047 0.000 1.185 214 N CA -0.086 52.996 53.050 0.054 0.000 1.106 214 N CB -1.083 37.431 38.487 0.044 0.000 1.422 214 N HN 0.287 nan 8.380 nan 0.000 0.521 215 L N 0.562 121.819 121.223 0.057 0.000 2.371 215 L HA 0.339 4.686 4.340 0.012 0.000 0.272 215 L C 1.751 178.653 176.870 0.053 0.000 1.124 215 L CA -0.585 54.285 54.840 0.050 0.000 0.816 215 L CB 1.169 43.262 42.059 0.057 0.000 1.129 215 L HN 0.454 nan 8.230 nan 0.000 0.448 216 G N 0.865 109.691 108.800 0.044 0.000 2.744 216 G HA2 0.085 4.053 3.960 0.012 0.000 0.211 216 G HA3 0.085 4.053 3.960 0.012 0.000 0.211 216 G C 0.413 175.346 174.900 0.054 0.000 1.143 216 G CA 0.748 45.875 45.100 0.045 0.000 0.788 216 G HN 0.658 nan 8.290 nan 0.000 0.534 217 S N -2.171 113.567 115.700 0.064 0.000 2.636 217 S HA 0.241 4.719 4.470 0.012 0.000 0.266 217 S C 0.358 175.018 174.600 0.100 0.000 1.147 217 S CA -0.644 57.605 58.200 0.080 0.000 0.815 217 S CB 0.558 63.804 63.200 0.078 0.000 1.119 217 S HN -0.083 nan 8.310 nan 0.000 0.470 218 N N 0.928 119.711 118.700 0.137 0.000 2.120 218 N HA -0.071 4.676 4.740 0.012 0.000 0.188 218 N C 2.078 177.635 175.510 0.078 0.000 1.024 218 N CA 1.707 54.872 53.050 0.191 0.000 0.852 218 N CB -0.977 37.672 38.487 0.271 0.000 1.003 218 N HN 0.800 nan 8.380 nan 0.000 0.424 219 A N 1.486 124.355 122.820 0.081 0.000 1.917 219 A HA -0.197 4.130 4.320 0.012 0.000 0.219 219 A C 2.139 179.706 177.584 -0.028 0.000 1.182 219 A CA 1.465 53.526 52.037 0.040 0.000 0.633 219 A CB -0.609 18.450 19.000 0.098 0.000 0.819 219 A HN 0.334 nan 8.150 nan 0.000 0.448 220 E N -0.551 119.646 120.200 -0.003 0.000 2.077 220 E HA -0.143 4.214 4.350 0.012 0.000 0.193 220 E C 2.292 178.842 176.600 -0.084 0.000 0.989 220 E CA 0.894 57.281 56.400 -0.021 0.000 0.800 220 E CB -0.218 29.488 29.700 0.009 0.000 0.746 220 E HN 0.600 nan 8.360 nan 0.000 0.452 221 A N 0.853 123.605 122.820 -0.112 0.000 1.902 221 A HA -0.166 4.161 4.320 0.012 0.000 0.217 221 A C 2.140 179.441 177.584 -0.472 0.000 1.181 221 A CA 1.037 52.948 52.037 -0.209 0.000 0.623 221 A CB -0.581 18.350 19.000 -0.115 0.000 0.818 221 A HN 0.229 nan 8.150 nan 0.000 0.443 222 L N -1.038 119.810 121.223 -0.625 0.000 2.217 222 L HA -0.127 4.221 4.340 0.012 0.000 0.211 222 L C 2.995 179.604 176.870 -0.434 0.000 1.107 222 L CA 0.776 55.133 54.840 -0.806 0.000 0.783 222 L CB -0.337 41.057 42.059 -1.108 0.000 0.919 222 L HN 0.458 nan 8.230 nan 0.000 0.442 223 A N -0.063 122.638 122.820 -0.198 0.000 1.854 223 A HA -0.147 4.180 4.320 0.012 0.000 0.214 223 A C 2.302 179.855 177.584 -0.051 0.000 1.192 223 A CA 1.619 53.633 52.037 -0.038 0.000 0.611 223 A CB -0.917 18.086 19.000 0.005 0.000 0.832 223 A HN 0.262 nan 8.150 nan 0.000 0.442 224 V N -1.328 118.541 119.914 -0.075 0.000 2.392 224 V HA -0.251 3.877 4.120 0.012 0.000 0.249 224 V C 2.218 178.282 176.094 -0.049 0.000 1.059 224 V CA 2.107 64.374 62.300 -0.054 0.000 1.051 224 V CB -0.997 30.794 31.823 -0.053 0.000 0.658 224 V HN 0.481 nan 8.190 nan 0.000 0.455 225 I N 1.065 121.580 120.570 -0.091 0.000 2.252 225 I HA -0.107 4.070 4.170 0.012 0.000 0.245 225 I C 2.954 179.056 176.117 -0.026 0.000 1.102 225 I CA 1.502 62.764 61.300 -0.064 0.000 1.385 225 I CB -0.653 37.261 38.000 -0.143 0.000 1.064 225 I HN 0.376 nan 8.210 nan 0.000 0.414 226 A N 0.181 122.984 122.820 -0.028 0.000 1.902 226 A HA -0.258 4.069 4.320 0.012 0.000 0.217 226 A C 2.310 179.912 177.584 0.030 0.000 1.181 226 A CA 1.806 53.867 52.037 0.039 0.000 0.623 226 A CB -0.603 18.472 19.000 0.124 0.000 0.818 226 A HN 0.466 nan 8.150 nan 0.000 0.443 227 E N -0.267 119.942 120.200 0.014 0.000 2.106 227 E HA -0.108 4.250 4.350 0.012 0.000 0.192 227 E C 2.165 178.767 176.600 0.004 0.000 0.984 227 E CA 0.866 57.269 56.400 0.006 0.000 0.806 227 E CB -0.205 29.495 29.700 -0.000 0.000 0.750 227 E HN 0.564 nan 8.360 nan 0.000 0.458 228 A N 0.487 123.318 122.820 0.018 0.000 1.858 228 A HA -0.147 4.180 4.320 0.012 0.000 0.216 228 A C 2.403 180.009 177.584 0.037 0.000 1.190 228 A CA 1.471 53.537 52.037 0.048 0.000 0.617 228 A CB -0.816 18.230 19.000 0.076 0.000 0.827 228 A HN 0.205 nan 8.150 nan 0.000 0.443 229 V N 0.319 120.267 119.914 0.057 0.000 2.380 229 V HA -0.311 3.816 4.120 0.012 0.000 0.251 229 V C 2.552 178.681 176.094 0.058 0.000 1.063 229 V CA 2.560 64.917 62.300 0.094 0.000 1.055 229 V CB -0.707 31.168 31.823 0.088 0.000 0.657 229 V HN 0.697 nan 8.190 nan 0.000 0.455 230 K N 0.191 120.593 120.400 0.002 0.000 2.062 230 K HA -0.074 4.254 4.320 0.012 0.000 0.205 230 K C 2.185 178.709 176.600 -0.127 0.000 1.051 230 K CA 1.303 57.566 56.287 -0.039 0.000 0.941 230 K CB -0.352 32.133 32.500 -0.025 0.000 0.719 230 K HN 0.411 nan 8.250 nan 0.000 0.440 231 A N 0.703 123.420 122.820 -0.171 0.000 2.019 231 A HA -0.046 4.281 4.320 0.012 0.000 0.219 231 A C 2.102 179.235 177.584 -0.752 0.000 1.164 231 A CA 1.660 53.506 52.037 -0.318 0.000 0.644 231 A CB -0.571 18.311 19.000 -0.197 0.000 0.805 231 A HN 0.442 nan 8.150 nan 0.000 0.449 232 A N -1.648 120.782 122.820 -0.650 0.000 2.238 232 A HA 0.413 4.740 4.320 0.012 0.000 0.208 232 A C 1.679 179.012 177.584 -0.419 0.000 1.177 232 A CA 1.108 52.829 52.037 -0.526 0.000 0.804 232 A CB -0.932 18.118 19.000 0.084 0.000 0.823 232 A HN 1.875 nan 8.150 nan 0.000 0.482 233 G N -2.118 106.458 108.800 -0.374 0.000 2.160 233 G HA2 -0.255 3.713 3.960 0.012 0.000 0.244 233 G HA3 -0.255 3.713 3.960 0.012 0.000 0.244 233 G C -0.287 174.285 174.900 -0.547 0.000 1.022 233 G CA 0.442 45.291 45.100 -0.418 0.000 0.741 233 G HN 0.441 nan 8.290 nan 0.000 0.508 234 Y N -0.898 119.372 120.300 -0.050 0.000 2.562 234 Y HA 0.674 5.231 4.550 0.012 0.000 0.343 234 Y C 0.380 176.269 175.900 -0.020 0.000 1.025 234 Y CA -0.307 57.779 58.100 -0.024 0.000 1.082 234 Y CB 1.563 40.015 38.460 -0.012 0.000 1.264 234 Y HN 0.424 nan 8.280 nan 0.000 0.478 235 E N 2.547 122.848 120.200 0.170 0.000 2.151 235 E HA 0.520 4.878 4.350 0.012 0.000 0.275 235 E C -0.891 175.757 176.600 0.080 0.000 0.936 235 E CA -0.873 55.580 56.400 0.088 0.000 0.777 235 E CB 1.087 30.820 29.700 0.056 0.000 1.108 235 E HN 0.757 nan 8.360 nan 0.000 0.401 236 L N 2.139 123.399 121.223 0.063 0.000 2.499 236 L HA 0.356 4.703 4.340 0.012 0.000 0.273 236 L C 1.826 178.722 176.870 0.043 0.000 1.195 236 L CA 1.810 56.685 54.840 0.058 0.000 0.882 236 L CB 0.468 42.568 42.059 0.069 0.000 1.133 236 L HN 1.149 nan 8.230 nan 0.000 0.483 237 G N 2.325 111.148 108.800 0.039 0.000 2.454 237 G HA2 -0.298 3.669 3.960 0.012 0.000 0.225 237 G HA3 -0.298 3.669 3.960 0.012 0.000 0.225 237 G C 1.252 176.165 174.900 0.022 0.000 1.138 237 G CA 0.373 45.488 45.100 0.026 0.000 0.667 237 G HN 0.609 nan 8.290 nan 0.000 0.512 238 K N 0.448 120.866 120.400 0.030 0.000 2.078 238 K HA 0.055 4.382 4.320 0.012 0.000 0.203 238 K C 1.758 178.382 176.600 0.039 0.000 1.043 238 K CA 1.474 57.781 56.287 0.032 0.000 0.960 238 K CB -0.129 32.393 32.500 0.037 0.000 0.761 238 K HN 0.393 nan 8.250 nan 0.000 0.448 239 D N 0.148 120.579 120.400 0.053 0.000 2.201 239 D HA 0.098 4.746 4.640 0.012 0.000 0.209 239 D C 0.658 176.947 176.300 -0.019 0.000 0.961 239 D CA 0.620 54.641 54.000 0.036 0.000 0.861 239 D CB 0.859 41.720 40.800 0.103 0.000 0.997 239 D HN 0.165 nan 8.370 nan 0.000 0.486 240 I N 0.910 121.477 120.570 -0.005 0.000 2.545 240 I HA 0.166 4.343 4.170 0.012 0.000 0.292 240 I C -0.156 175.968 176.117 0.012 0.000 1.040 240 I CA -0.536 60.755 61.300 -0.016 0.000 1.068 240 I CB 2.363 40.344 38.000 -0.033 0.000 1.251 240 I HN -0.184 nan 8.210 nan 0.000 0.424 241 T N 3.831 118.392 114.554 0.012 0.000 2.950 241 T HA 0.745 5.102 4.350 0.012 0.000 0.288 241 T C -0.531 174.186 174.700 0.028 0.000 1.035 241 T CA -0.912 61.200 62.100 0.020 0.000 1.028 241 T CB 1.759 70.633 68.868 0.010 0.000 1.109 241 T HN 0.310 nan 8.240 nan 0.000 0.514 242 L N 1.297 122.543 121.223 0.039 0.000 2.322 242 L HA 0.747 5.094 4.340 0.012 0.000 0.281 242 L C 0.167 177.070 176.870 0.056 0.000 1.014 242 L CA -1.093 53.780 54.840 0.054 0.000 0.815 242 L CB 1.486 43.578 42.059 0.056 0.000 1.247 242 L HN 0.976 nan 8.230 nan 0.000 0.421 243 A N 5.306 128.165 122.820 0.066 0.000 2.354 243 A HA 1.020 5.347 4.320 0.012 0.000 0.321 243 A C -0.571 177.047 177.584 0.056 0.000 1.125 243 A CA -0.614 51.447 52.037 0.040 0.000 0.799 243 A CB 2.077 21.089 19.000 0.020 0.000 1.293 243 A HN 0.797 nan 8.150 nan 0.000 0.452 244 M N 0.253 119.850 119.600 -0.005 0.000 2.534 244 M HA 0.585 5.073 4.480 0.012 0.000 0.280 244 M C -2.266 173.975 176.300 -0.099 0.000 1.217 244 M CA -0.640 54.606 55.300 -0.090 0.000 0.893 244 M CB 2.225 34.718 32.600 -0.179 0.000 1.730 244 M HN 0.483 nan 8.290 nan 0.000 0.483 245 D N 1.419 121.739 120.400 -0.132 0.000 2.461 245 D HA 0.449 5.096 4.640 0.012 0.000 0.240 245 D C 0.171 176.415 176.300 -0.093 0.000 1.094 245 D CA -0.437 53.512 54.000 -0.084 0.000 0.868 245 D CB 1.478 42.244 40.800 -0.056 0.000 1.062 245 D HN 0.744 nan 8.370 nan 0.000 0.530 246 C N 3.081 122.363 119.300 -0.030 0.000 2.446 246 C HA 0.170 4.637 4.460 0.012 0.000 0.277 246 C C 1.799 176.804 174.990 0.025 0.000 1.275 246 C CA 0.743 59.813 59.018 0.087 0.000 1.727 246 C CB -1.228 26.640 27.740 0.214 0.000 2.010 246 C HN 0.917 nan 8.230 nan 0.000 0.486 247 A N -0.048 122.726 122.820 -0.077 0.000 2.822 247 A HA -0.154 4.174 4.320 0.012 0.000 0.287 247 A C 1.477 178.843 177.584 -0.363 0.000 1.479 247 A CA 1.248 53.190 52.037 -0.157 0.000 0.779 247 A CB -1.689 17.220 19.000 -0.151 0.000 1.022 247 A HN 1.257 nan 8.150 nan 0.000 0.532 248 A N 0.239 122.773 122.820 -0.477 0.000 2.054 248 A HA -0.130 4.197 4.320 0.012 0.000 0.223 248 A C 2.560 179.667 177.584 -0.795 0.000 1.169 248 A CA 2.710 54.098 52.037 -1.082 0.000 0.655 248 A CB -1.234 17.488 19.000 -0.462 0.000 0.812 248 A HN 2.293 nan 8.150 nan 0.000 0.462 249 S N -0.625 114.855 115.700 -0.366 0.000 2.440 249 S HA -0.177 4.300 4.470 0.012 0.000 0.238 249 S C 1.517 176.019 174.600 -0.164 0.000 1.010 249 S CA 1.411 59.505 58.200 -0.176 0.000 0.972 249 S CB -0.298 62.850 63.200 -0.086 0.000 0.774 249 S HN 0.579 nan 8.310 nan 0.000 0.501 250 E N 1.392 121.426 120.200 -0.277 0.000 2.152 250 E HA 0.029 4.386 4.350 0.012 0.000 0.192 250 E C 0.900 177.481 176.600 -0.031 0.000 0.983 250 E CA 0.757 57.078 56.400 -0.131 0.000 0.818 250 E CB -0.300 29.349 29.700 -0.086 0.000 0.758 250 E HN 0.944 nan 8.360 nan 0.000 0.467 251 F N -1.528 118.455 119.950 0.055 0.000 2.923 251 F HA 0.301 4.835 4.527 0.012 0.000 0.314 251 F C -0.300 175.532 175.800 0.053 0.000 1.196 251 F CA -1.412 56.609 58.000 0.034 0.000 1.320 251 F CB -0.614 38.390 39.000 0.006 0.000 0.953 251 F HN -0.261 nan 8.300 nan 0.000 0.505 252 Y N 2.845 123.069 120.300 -0.127 0.000 2.593 252 Y HA 0.523 5.079 4.550 0.011 0.000 0.331 252 Y C -0.662 175.105 175.900 -0.222 0.000 0.986 252 Y CA -1.753 56.150 58.100 -0.328 0.000 1.262 252 Y CB 0.404 38.615 38.460 -0.416 0.000 1.098 252 Y HN 0.285 nan 8.280 nan 0.000 0.506 253 K N 4.565 124.741 120.400 -0.374 0.000 2.345 253 K HA 0.305 4.632 4.320 0.012 0.000 0.255 253 K C -0.698 175.655 176.600 -0.411 0.000 0.934 253 K CA -0.448 55.632 56.287 -0.344 0.000 0.801 253 K CB 0.863 33.271 32.500 -0.153 0.000 1.137 253 K HN 0.655 nan 8.250 nan 0.000 0.424 254 D N 3.272 123.437 120.400 -0.392 0.000 2.708 254 D HA -0.189 4.459 4.640 0.012 0.000 0.236 254 D C 0.586 176.672 176.300 -0.356 0.000 1.146 254 D CA 1.670 55.488 54.000 -0.303 0.000 0.662 254 D CB -1.284 39.407 40.800 -0.183 0.000 1.059 254 D HN 1.090 nan 8.370 nan 0.000 0.428 255 G N -0.693 107.728 108.800 -0.631 0.000 2.162 255 G HA2 -0.364 3.603 3.960 0.012 0.000 0.260 255 G HA3 -0.364 3.603 3.960 0.012 0.000 0.260 255 G C 0.267 174.995 174.900 -0.287 0.000 0.976 255 G CA 1.019 45.839 45.100 -0.467 0.000 0.655 255 G HN 0.546 nan 8.290 nan 0.000 0.533 256 K N -1.220 118.934 120.400 -0.411 0.000 2.443 256 K HA 0.606 4.934 4.320 0.012 0.000 0.251 256 K C -1.258 175.212 176.600 -0.216 0.000 0.972 256 K CA -1.018 55.176 56.287 -0.155 0.000 0.833 256 K CB 1.562 34.031 32.500 -0.051 0.000 1.317 256 K HN 0.062 nan 8.250 nan 0.000 0.441 257 Y N 0.633 121.042 120.300 0.182 0.000 2.434 257 Y HA 0.248 4.805 4.550 0.013 0.000 0.341 257 Y C -0.251 175.702 175.900 0.087 0.000 0.965 257 Y CA -0.941 57.254 58.100 0.158 0.000 1.205 257 Y CB 1.052 39.418 38.460 -0.158 0.000 1.121 257 Y HN 0.089 nan 8.280 nan 0.000 0.507 258 V N 5.862 125.881 119.914 0.175 0.000 2.348 258 V HA 0.252 4.379 4.120 0.012 0.000 0.270 258 V C -0.031 176.033 176.094 -0.050 0.000 1.037 258 V CA -0.762 61.580 62.300 0.070 0.000 0.872 258 V CB 0.672 32.516 31.823 0.034 0.000 1.002 258 V HN 0.598 nan 8.190 nan 0.000 0.464 259 L N 4.355 125.518 121.223 -0.099 0.000 2.255 259 L HA 0.462 4.809 4.340 0.012 0.000 0.289 259 L C 1.411 178.232 176.870 -0.081 0.000 1.046 259 L CA -0.357 54.337 54.840 -0.244 0.000 0.816 259 L CB 1.359 43.212 42.059 -0.343 0.000 1.197 259 L HN 0.734 nan 8.230 nan 0.000 0.427 260 A N 3.032 125.817 122.820 -0.059 0.000 2.014 260 A HA -0.016 4.312 4.320 0.012 0.000 0.218 260 A C 1.966 179.554 177.584 0.007 0.000 1.163 260 A CA 1.352 53.384 52.037 -0.008 0.000 0.652 260 A CB -0.357 18.650 19.000 0.013 0.000 0.808 260 A HN 0.878 nan 8.150 nan 0.000 0.449 261 G N -1.097 107.704 108.800 0.001 0.000 2.848 261 G HA2 0.091 4.059 3.960 0.012 0.000 0.208 261 G HA3 0.091 4.059 3.960 0.012 0.000 0.208 261 G C 0.729 175.665 174.900 0.060 0.000 1.152 261 G CA 0.350 45.475 45.100 0.042 0.000 0.789 261 G HN 0.411 nan 8.290 nan 0.000 0.531 262 E N -0.090 120.133 120.200 0.039 0.000 2.624 262 E HA 0.227 4.584 4.350 0.012 0.000 0.210 262 E C 1.251 177.883 176.600 0.054 0.000 0.997 262 E CA 0.175 56.619 56.400 0.073 0.000 0.999 262 E CB 0.471 30.217 29.700 0.075 0.000 1.040 262 E HN 0.313 nan 8.360 nan 0.000 0.469 263 G N 2.785 111.606 108.800 0.034 0.000 2.171 263 G HA2 -0.300 3.667 3.960 0.012 0.000 0.238 263 G HA3 -0.300 3.667 3.960 0.012 0.000 0.238 263 G C 0.259 175.159 174.900 -0.001 0.000 1.039 263 G CA 0.024 45.135 45.100 0.019 0.000 0.759 263 G HN 0.220 nan 8.290 nan 0.000 0.501 264 N N -1.229 117.470 118.700 -0.002 0.000 2.747 264 N HA -0.158 4.589 4.740 0.012 0.000 0.249 264 N C 0.523 176.009 175.510 -0.040 0.000 1.107 264 N CA 1.922 54.964 53.050 -0.014 0.000 0.707 264 N CB -0.514 37.965 38.487 -0.013 0.000 1.054 264 N HN 0.944 nan 8.380 nan 0.000 0.555 265 K N 0.596 120.966 120.400 -0.050 0.000 2.237 265 K HA 0.497 4.825 4.320 0.012 0.000 0.270 265 K C 0.124 176.590 176.600 -0.223 0.000 1.015 265 K CA -0.021 56.158 56.287 -0.180 0.000 0.949 265 K CB 0.651 32.985 32.500 -0.277 0.000 0.976 265 K HN 0.186 nan 8.250 nan 0.000 0.472 266 A N 3.274 125.887 122.820 -0.346 0.000 2.312 266 A HA 0.672 4.999 4.320 0.012 0.000 0.328 266 A C -1.299 176.027 177.584 -0.430 0.000 1.158 266 A CA -0.614 51.296 52.037 -0.212 0.000 0.821 266 A CB 0.301 19.230 19.000 -0.119 0.000 1.170 266 A HN 0.567 nan 8.150 nan 0.000 0.490 267 F N 0.176 120.149 119.950 0.038 0.000 2.565 267 F HA 0.501 5.034 4.527 0.011 0.000 0.313 267 F C 0.916 176.845 175.800 0.215 0.000 1.091 267 F CA -0.332 57.742 58.000 0.125 0.000 0.915 267 F CB 2.367 41.465 39.000 0.162 0.000 1.208 267 F HN 0.670 nan 8.300 nan 0.000 0.453 268 T N -2.037 112.742 114.554 0.376 0.000 2.849 268 T HA 0.183 4.541 4.350 0.012 0.000 0.284 268 T C 1.304 176.260 174.700 0.427 0.000 1.004 268 T CA -0.078 62.214 62.100 0.321 0.000 1.021 268 T CB 1.594 70.581 68.868 0.197 0.000 1.013 268 T HN 0.638 nan 8.240 nan 0.000 0.527 269 S N 0.983 116.929 115.700 0.410 0.000 2.381 269 S HA -0.235 4.242 4.470 0.012 0.000 0.230 269 S C 2.432 177.180 174.600 0.247 0.000 1.052 269 S CA 2.473 60.893 58.200 0.367 0.000 1.068 269 S CB -1.245 62.116 63.200 0.268 0.000 0.918 269 S HN 0.972 nan 8.310 nan 0.000 0.448 270 E N 0.617 120.931 120.200 0.190 0.000 2.072 270 E HA -0.141 4.217 4.350 0.012 0.000 0.191 270 E C 1.726 178.532 176.600 0.343 0.000 0.985 270 E CA 1.501 58.009 56.400 0.179 0.000 0.801 270 E CB -1.018 28.654 29.700 -0.046 0.000 0.750 270 E HN 0.901 nan 8.360 nan 0.000 0.452 271 E N -1.164 119.266 120.200 0.383 0.000 2.077 271 E HA -0.061 4.297 4.350 0.012 0.000 0.193 271 E C 1.934 178.854 176.600 0.533 0.000 0.989 271 E CA 1.062 57.758 56.400 0.494 0.000 0.800 271 E CB -0.224 29.763 29.700 0.479 0.000 0.746 271 E HN 0.534 nan 8.360 nan 0.000 0.452 272 F N 1.627 121.717 119.950 0.233 0.000 2.146 272 F HA -0.164 4.372 4.527 0.014 0.000 0.298 272 F C 2.321 178.116 175.800 -0.008 0.000 1.096 272 F CA 1.370 59.357 58.000 -0.021 0.000 1.275 272 F CB -0.526 38.337 39.000 -0.230 0.000 1.008 272 F HN -0.116 nan 8.300 nan 0.000 0.480 273 T N -0.834 113.694 114.554 -0.043 0.000 2.803 273 T HA -0.206 4.152 4.350 0.012 0.000 0.269 273 T C 1.767 176.314 174.700 -0.255 0.000 1.052 273 T CA 1.711 63.669 62.100 -0.237 0.000 1.136 273 T CB -0.389 68.358 68.868 -0.202 0.000 0.864 273 T HN 0.364 nan 8.240 nan 0.000 0.467 274 H N -0.723 118.383 119.070 0.061 0.000 2.482 274 H HA 0.136 4.699 4.556 0.012 0.000 0.286 274 H C 1.958 177.306 175.328 0.033 0.000 1.017 274 H CA 0.524 56.607 56.048 0.059 0.000 1.322 274 H CB -0.348 29.505 29.762 0.151 0.000 1.426 274 H HN 0.394 nan 8.280 nan 0.000 0.546 275 F N 1.550 121.489 119.950 -0.018 0.000 2.113 275 F HA -0.112 4.423 4.527 0.013 0.000 0.297 275 F C 2.144 177.803 175.800 -0.236 0.000 1.103 275 F CA 0.890 58.821 58.000 -0.114 0.000 1.248 275 F CB -0.583 38.232 39.000 -0.309 0.000 0.999 275 F HN -0.046 nan 8.300 nan 0.000 0.475 276 L N 0.315 121.243 121.223 -0.492 0.000 2.046 276 L HA -0.210 4.137 4.340 0.012 0.000 0.208 276 L C 2.562 179.221 176.870 -0.352 0.000 1.077 276 L CA 1.952 56.471 54.840 -0.535 0.000 0.747 276 L CB -0.939 40.809 42.059 -0.518 0.000 0.896 276 L HN 0.281 nan 8.230 nan 0.000 0.432 277 E N 0.734 120.789 120.200 -0.241 0.000 2.085 277 E HA -0.292 4.065 4.350 0.012 0.000 0.194 277 E C 2.118 178.641 176.600 -0.128 0.000 0.994 277 E CA 1.900 58.213 56.400 -0.145 0.000 0.801 277 E CB 0.081 29.744 29.700 -0.061 0.000 0.743 277 E HN 0.521 nan 8.360 nan 0.000 0.453 278 E N 1.028 121.140 120.200 -0.145 0.000 2.204 278 E HA -0.111 4.246 4.350 0.012 0.000 0.194 278 E C 1.996 178.492 176.600 -0.173 0.000 0.989 278 E CA 1.198 57.521 56.400 -0.128 0.000 0.824 278 E CB -0.722 28.919 29.700 -0.099 0.000 0.756 278 E HN 0.381 nan 8.360 nan 0.000 0.477 279 L N 0.933 121.987 121.223 -0.282 0.000 2.072 279 L HA -0.083 4.265 4.340 0.012 0.000 0.205 279 L C 3.066 179.899 176.870 -0.061 0.000 1.079 279 L CA 1.840 56.563 54.840 -0.195 0.000 0.752 279 L CB -0.457 41.413 42.059 -0.315 0.000 0.906 279 L HN 0.566 nan 8.230 nan 0.000 0.436 280 T N -3.508 110.990 114.554 -0.095 0.000 3.155 280 T HA -0.077 4.280 4.350 0.012 0.000 0.264 280 T C 1.660 176.336 174.700 -0.041 0.000 1.160 280 T CA 0.580 62.651 62.100 -0.050 0.000 1.075 280 T CB -0.032 68.791 68.868 -0.074 0.000 0.921 280 T HN 0.134 nan 8.240 nan 0.000 0.533 281 K N 1.247 121.613 120.400 -0.057 0.000 2.244 281 K HA 0.091 4.418 4.320 0.012 0.000 0.200 281 K C 2.463 179.012 176.600 -0.085 0.000 1.052 281 K CA 1.007 57.257 56.287 -0.062 0.000 0.980 281 K CB -0.168 32.295 32.500 -0.061 0.000 0.838 281 K HN 0.767 nan 8.250 nan 0.000 0.481 282 Q N -1.046 118.691 119.800 -0.106 0.000 2.424 282 Q HA 0.059 4.406 4.340 0.012 0.000 0.204 282 Q C -0.400 175.346 176.000 -0.424 0.000 0.933 282 Q CA 0.473 56.136 55.803 -0.235 0.000 0.929 282 Q CB 0.226 28.829 28.738 -0.224 0.000 1.037 282 Q HN 0.056 nan 8.270 nan 0.000 0.511 283 Y N -0.437 119.826 120.300 -0.063 0.000 2.504 283 Y HA 0.357 4.915 4.550 0.013 0.000 0.344 283 Y C -2.331 173.543 175.900 -0.044 0.000 1.023 283 Y CA -2.982 55.086 58.100 -0.053 0.000 1.020 283 Y CB 2.206 40.631 38.460 -0.058 0.000 1.282 283 Y HN -0.122 nan 8.280 nan 0.000 0.454 284 P HA 0.070 nan 4.420 nan 0.000 0.301 284 P C -0.383 176.955 177.300 0.063 0.000 1.560 284 P CA 0.757 63.903 63.100 0.076 0.000 0.784 284 P CB -0.446 31.296 31.700 0.069 0.000 1.715 285 I N 0.585 121.197 120.570 0.069 0.000 2.452 285 I HA -0.021 4.156 4.170 0.012 0.000 0.287 285 I C 1.483 177.602 176.117 0.004 0.000 1.079 285 I CA 0.143 61.467 61.300 0.040 0.000 1.387 285 I CB 1.052 39.073 38.000 0.036 0.000 1.404 285 I HN -0.057 nan 8.210 nan 0.000 0.522 286 V N 1.553 121.465 119.914 -0.003 0.000 3.432 286 V HA 0.334 4.461 4.120 0.012 0.000 0.298 286 V C 0.320 176.393 176.094 -0.035 0.000 1.464 286 V CA -0.079 62.207 62.300 -0.023 0.000 1.046 286 V CB 0.496 32.306 31.823 -0.021 0.000 0.887 286 V HN 0.617 nan 8.190 nan 0.000 0.441 287 S N 0.508 116.191 115.700 -0.029 0.000 2.614 287 S HA 0.792 5.269 4.470 0.012 0.000 0.275 287 S C -1.139 173.437 174.600 -0.039 0.000 1.161 287 S CA -0.458 57.719 58.200 -0.038 0.000 0.969 287 S CB 1.481 64.662 63.200 -0.030 0.000 1.059 287 S HN 0.373 nan 8.310 nan 0.000 0.482 288 I N 3.611 124.150 120.570 -0.052 0.000 2.439 288 I HA 0.410 4.587 4.170 0.012 0.000 0.285 288 I C -0.162 175.934 176.117 -0.036 0.000 1.021 288 I CA -0.526 60.743 61.300 -0.053 0.000 1.091 288 I CB 1.853 39.807 38.000 -0.077 0.000 1.242 288 I HN 0.584 nan 8.210 nan 0.000 0.439 289 E N 6.215 126.396 120.200 -0.030 0.000 2.197 289 E HA 0.139 4.496 4.350 0.012 0.000 0.281 289 E C -0.790 175.811 176.600 0.002 0.000 0.995 289 E CA -0.443 55.945 56.400 -0.020 0.000 0.808 289 E CB 0.845 30.531 29.700 -0.024 0.000 1.093 289 E HN 0.497 nan 8.360 nan 0.000 0.394 290 D N 3.299 123.718 120.400 0.032 0.000 2.803 290 D HA -0.163 4.484 4.640 0.012 0.000 0.233 290 D C 0.719 177.066 176.300 0.078 0.000 1.182 290 D CA 1.058 55.120 54.000 0.102 0.000 0.726 290 D CB -1.002 39.802 40.800 0.008 0.000 0.987 290 D HN 0.756 nan 8.370 nan 0.000 0.412 291 G N -0.824 108.032 108.800 0.094 0.000 2.679 291 G HA2 0.212 4.180 3.960 0.012 0.000 0.212 291 G HA3 0.212 4.180 3.960 0.012 0.000 0.212 291 G C 0.784 175.574 174.900 -0.184 0.000 1.137 291 G CA 0.398 45.479 45.100 -0.032 0.000 0.787 291 G HN 0.415 nan 8.290 nan 0.000 0.534 292 L N -1.902 119.060 121.223 -0.436 0.000 2.510 292 L HA 0.370 4.717 4.340 0.012 0.000 0.252 292 L C -1.187 175.491 176.870 -0.321 0.000 1.091 292 L CA -1.246 53.202 54.840 -0.654 0.000 0.888 292 L CB 1.871 43.217 42.059 -1.189 0.000 1.507 292 L HN -0.137 nan 8.230 nan 0.000 0.407 293 D N 0.136 120.383 120.400 -0.254 0.000 2.382 293 D HA -0.042 4.606 4.640 0.012 0.000 0.245 293 D C 0.982 177.305 176.300 0.039 0.000 1.120 293 D CA 0.095 53.963 54.000 -0.219 0.000 0.890 293 D CB 1.019 41.406 40.800 -0.689 0.000 1.201 293 D HN 0.550 nan 8.370 nan 0.000 0.433 294 E N 2.049 122.308 120.200 0.098 0.000 2.273 294 E HA -0.246 4.112 4.350 0.012 0.000 0.198 294 E C 1.163 177.962 176.600 0.332 0.000 1.002 294 E CA 1.576 58.083 56.400 0.180 0.000 0.828 294 E CB -0.090 29.670 29.700 0.100 0.000 0.747 294 E HN 0.471 nan 8.360 nan 0.000 0.491 295 S N -0.400 115.449 115.700 0.248 0.000 2.486 295 S HA -0.062 4.416 4.470 0.012 0.000 0.220 295 S C 1.018 175.835 174.600 0.360 0.000 1.011 295 S CA 0.358 58.732 58.200 0.290 0.000 0.921 295 S CB -0.012 63.290 63.200 0.170 0.000 0.785 295 S HN 0.076 nan 8.310 nan 0.000 0.517 296 D N 0.749 121.290 120.400 0.235 0.000 2.745 296 D HA 0.107 4.754 4.640 0.012 0.000 0.229 296 D C 0.051 176.556 176.300 0.342 0.000 1.088 296 D CA -0.417 53.693 54.000 0.183 0.000 1.054 296 D CB -0.726 40.041 40.800 -0.055 0.000 1.132 296 D HN 0.399 nan 8.370 nan 0.000 0.464 297 W N 0.758 122.163 121.300 0.175 0.000 2.388 297 W HA -0.053 4.613 4.660 0.011 0.000 0.294 297 W C 1.902 178.536 176.519 0.192 0.000 1.212 297 W CA 0.525 58.002 57.345 0.221 0.000 1.271 297 W CB -0.112 29.431 29.460 0.139 0.000 1.126 297 W HN 0.283 nan 8.180 nan 0.000 0.535 298 D N -0.980 119.635 120.400 0.358 0.000 2.144 298 D HA -0.136 4.511 4.640 0.012 0.000 0.199 298 D C 2.289 178.710 176.300 0.202 0.000 0.984 298 D CA 1.807 55.952 54.000 0.241 0.000 0.834 298 D CB -0.747 40.158 40.800 0.176 0.000 0.955 298 D HN 0.290 nan 8.370 nan 0.000 0.465 299 G N 0.137 109.035 108.800 0.163 0.000 2.403 299 G HA2 -0.208 3.759 3.960 0.012 0.000 0.216 299 G HA3 -0.208 3.759 3.960 0.012 0.000 0.216 299 G C 1.383 176.321 174.900 0.063 0.000 1.154 299 G CA -0.028 45.130 45.100 0.096 0.000 0.784 299 G HN 0.124 nan 8.290 nan 0.000 0.538 300 F N 1.920 121.885 119.950 0.026 0.000 2.216 300 F HA 0.081 4.614 4.527 0.011 0.000 0.300 300 F C 2.936 178.712 175.800 -0.040 0.000 1.085 300 F CA 0.633 58.586 58.000 -0.078 0.000 1.326 300 F CB -0.295 38.560 39.000 -0.241 0.000 1.027 300 F HN 0.236 nan 8.300 nan 0.000 0.497 301 A N -1.277 121.680 122.820 0.227 0.000 1.972 301 A HA -0.257 4.070 4.320 0.012 0.000 0.219 301 A C 2.053 179.736 177.584 0.164 0.000 1.169 301 A CA 1.576 53.718 52.037 0.174 0.000 0.635 301 A CB -1.270 17.846 19.000 0.194 0.000 0.810 301 A HN 0.476 nan 8.150 nan 0.000 0.446 302 Y N -0.050 120.278 120.300 0.047 0.000 2.243 302 Y HA -0.110 4.447 4.550 0.012 0.000 0.293 302 Y C 2.491 178.369 175.900 -0.037 0.000 1.124 302 Y CA 1.960 60.065 58.100 0.008 0.000 1.159 302 Y CB -0.492 37.969 38.460 0.003 0.000 1.008 302 Y HN 0.450 nan 8.280 nan 0.000 0.527 303 Q N -0.759 118.992 119.800 -0.081 0.000 2.124 303 Q HA -0.162 4.185 4.340 0.012 0.000 0.202 303 Q C 1.795 177.696 176.000 -0.165 0.000 0.977 303 Q CA 2.149 57.832 55.803 -0.199 0.000 0.850 303 Q CB -0.050 28.611 28.738 -0.128 0.000 0.901 303 Q HN 0.463 nan 8.270 nan 0.000 0.429 304 T N 0.498 115.014 114.554 -0.064 0.000 2.857 304 T HA -0.067 4.290 4.350 0.012 0.000 0.266 304 T C 1.451 176.092 174.700 -0.099 0.000 1.048 304 T CA 1.170 63.230 62.100 -0.066 0.000 1.139 304 T CB -0.013 68.841 68.868 -0.023 0.000 0.874 304 T HN 0.273 nan 8.240 nan 0.000 0.455 305 K N 0.522 120.855 120.400 -0.111 0.000 2.283 305 K HA 0.037 4.364 4.320 0.012 0.000 0.202 305 K C 1.978 178.476 176.600 -0.171 0.000 1.048 305 K CA 0.674 56.896 56.287 -0.108 0.000 0.948 305 K CB 0.047 32.509 32.500 -0.063 0.000 0.742 305 K HN 0.195 nan 8.250 nan 0.000 0.458 306 V N 0.096 119.839 119.914 -0.285 0.000 2.795 306 V HA -0.059 4.069 4.120 0.012 0.000 0.243 306 V C 1.444 177.422 176.094 -0.193 0.000 1.069 306 V CA 0.921 63.052 62.300 -0.281 0.000 1.089 306 V CB 0.103 31.634 31.823 -0.487 0.000 0.756 306 V HN 0.107 nan 8.190 nan 0.000 0.471 307 L N 0.460 121.569 121.223 -0.190 0.000 2.500 307 L HA 0.388 4.735 4.340 0.012 0.000 0.219 307 L C 2.485 179.285 176.870 -0.116 0.000 1.057 307 L CA 1.533 56.286 54.840 -0.145 0.000 0.854 307 L CB -1.350 40.615 42.059 -0.157 0.000 1.078 307 L HN 0.280 nan 8.230 nan 0.000 0.480 308 G N -0.216 108.514 108.800 -0.116 0.000 2.581 308 G HA2 -0.298 3.669 3.960 0.012 0.000 0.223 308 G HA3 -0.298 3.669 3.960 0.012 0.000 0.223 308 G C 1.199 176.043 174.900 -0.093 0.000 1.094 308 G CA 1.286 46.321 45.100 -0.109 0.000 0.736 308 G HN 0.359 nan 8.290 nan 0.000 0.588 309 D N -0.243 120.109 120.400 -0.080 0.000 2.289 309 D HA 0.049 4.697 4.640 0.012 0.000 0.207 309 D C 2.196 178.460 176.300 -0.059 0.000 0.966 309 D CA 0.797 54.760 54.000 -0.062 0.000 0.868 309 D CB 0.162 40.931 40.800 -0.051 0.000 0.943 309 D HN 0.370 nan 8.370 nan 0.000 0.514 310 K N -0.757 119.604 120.400 -0.066 0.000 2.474 310 K HA 0.192 4.520 4.320 0.012 0.000 0.204 310 K C -0.033 176.529 176.600 -0.063 0.000 1.220 310 K CA -0.111 56.141 56.287 -0.058 0.000 0.966 310 K CB 1.808 34.276 32.500 -0.053 0.000 1.049 310 K HN -0.087 nan 8.250 nan 0.000 0.554 311 I N 1.425 121.950 120.570 -0.076 0.000 2.569 311 I HA 0.118 4.295 4.170 0.012 0.000 0.296 311 I C -0.408 175.656 176.117 -0.089 0.000 1.028 311 I CA -0.673 60.580 61.300 -0.078 0.000 1.082 311 I CB 1.959 39.908 38.000 -0.085 0.000 1.264 311 I HN -0.047 nan 8.210 nan 0.000 0.429 312 Q N 5.908 125.658 119.800 -0.083 0.000 2.293 312 Q HA 0.401 4.749 4.340 0.012 0.000 0.263 312 Q C -1.479 174.464 176.000 -0.096 0.000 1.002 312 Q CA -0.155 55.590 55.803 -0.096 0.000 0.910 312 Q CB 0.598 29.288 28.738 -0.081 0.000 1.185 312 Q HN 0.590 nan 8.270 nan 0.000 0.401 313 L N 5.447 126.597 121.223 -0.122 0.000 2.297 313 L HA 0.365 4.713 4.340 0.012 0.000 0.277 313 L C -0.821 175.980 176.870 -0.115 0.000 1.040 313 L CA -0.857 53.922 54.840 -0.101 0.000 0.867 313 L CB 1.187 43.187 42.059 -0.098 0.000 1.244 313 L HN 0.434 nan 8.230 nan 0.000 0.433 314 V N 1.792 121.661 119.914 -0.075 0.000 2.465 314 V HA 0.456 4.583 4.120 0.012 0.000 0.279 314 V C 0.863 176.915 176.094 -0.071 0.000 1.045 314 V CA -0.461 61.809 62.300 -0.051 0.000 0.938 314 V CB 1.367 33.172 31.823 -0.031 0.000 0.986 314 V HN 0.782 nan 8.190 nan 0.000 0.467 315 G N 2.017 110.792 108.800 -0.042 0.000 2.347 315 G HA2 0.436 4.403 3.960 0.012 0.000 0.314 315 G HA3 0.436 4.403 3.960 0.012 0.000 0.314 315 G C -0.032 174.841 174.900 -0.045 0.000 1.126 315 G CA -0.145 44.818 45.100 -0.228 0.000 0.929 315 G HN 0.746 nan 8.290 nan 0.000 0.441 316 D N 1.628 121.976 120.400 -0.086 0.000 3.032 316 D HA -0.077 4.570 4.640 0.012 0.000 0.280 316 D C 1.574 177.859 176.300 -0.024 0.000 1.381 316 D CA 0.359 54.349 54.000 -0.015 0.000 1.068 316 D CB 0.207 41.001 40.800 -0.011 0.000 1.148 316 D HN 0.322 nan 8.370 nan 0.000 0.401 317 D N -0.602 119.770 120.400 -0.047 0.000 2.312 317 D HA -0.093 4.554 4.640 0.012 0.000 0.211 317 D C 2.056 178.319 176.300 -0.063 0.000 0.964 317 D CA 0.340 54.323 54.000 -0.028 0.000 0.877 317 D CB -0.128 40.660 40.800 -0.020 0.000 0.924 317 D HN 0.208 nan 8.370 nan 0.000 0.515 318 L N -0.852 120.244 121.223 -0.211 0.000 2.093 318 L HA 0.007 4.355 4.340 0.012 0.000 0.208 318 L C 1.229 177.854 176.870 -0.409 0.000 1.085 318 L CA 1.636 56.209 54.840 -0.445 0.000 0.755 318 L CB -0.306 41.148 42.059 -1.008 0.000 0.904 318 L HN -0.010 nan 8.230 nan 0.000 0.435 319 F N -1.326 118.605 119.950 -0.032 0.000 2.727 319 F HA 0.255 4.790 4.527 0.013 0.000 0.302 319 F C 1.295 177.111 175.800 0.027 0.000 1.107 319 F CA 0.207 58.211 58.000 0.007 0.000 1.277 319 F CB -0.515 38.471 39.000 -0.025 0.000 1.079 319 F HN -0.118 nan 8.300 nan 0.000 0.594 320 V N -0.405 119.610 119.914 0.168 0.000 5.257 320 V HA -0.367 3.760 4.120 0.012 0.000 0.265 320 V C 0.335 176.499 176.094 0.116 0.000 0.646 320 V CA 0.519 62.888 62.300 0.114 0.000 0.650 320 V CB -3.344 28.534 31.823 0.092 0.000 0.424 320 V HN 0.558 nan 8.190 nan 0.000 0.862 321 T N -0.992 113.638 114.554 0.126 0.000 3.708 321 T HA -0.267 4.090 4.350 0.012 0.000 0.375 321 T C 0.218 174.960 174.700 0.070 0.000 0.763 321 T CA 1.531 63.680 62.100 0.083 0.000 1.915 321 T CB -1.605 67.302 68.868 0.065 0.000 1.783 321 T HN 1.333 nan 8.240 nan 0.000 0.734 322 N N 0.624 119.376 118.700 0.087 0.000 2.372 322 N HA 0.269 5.017 4.740 0.012 0.000 0.285 322 N C 1.280 176.807 175.510 0.028 0.000 1.008 322 N CA 0.170 53.260 53.050 0.066 0.000 0.880 322 N CB 1.877 40.422 38.487 0.097 0.000 1.239 322 N HN 0.289 nan 8.380 nan 0.000 0.484 323 T N 1.035 115.589 114.554 0.000 0.000 2.788 323 T HA -0.129 4.229 4.350 0.012 0.000 0.268 323 T C 2.149 176.836 174.700 -0.021 0.000 1.044 323 T CA 1.938 64.016 62.100 -0.036 0.000 1.139 323 T CB -0.307 68.541 68.868 -0.033 0.000 0.867 323 T HN 0.594 nan 8.240 nan 0.000 0.454 324 K N 1.740 122.149 120.400 0.015 0.000 1.991 324 K HA 0.047 4.374 4.320 0.012 0.000 0.212 324 K C 2.315 178.962 176.600 0.077 0.000 1.049 324 K CA 1.708 58.014 56.287 0.032 0.000 0.932 324 K CB -1.451 31.070 32.500 0.035 0.000 0.717 324 K HN 0.607 nan 8.250 nan 0.000 0.441 325 I N 0.241 120.893 120.570 0.137 0.000 2.099 325 I HA -0.238 3.939 4.170 0.012 0.000 0.239 325 I C 2.639 178.940 176.117 0.307 0.000 1.066 325 I CA 1.482 62.959 61.300 0.295 0.000 1.324 325 I CB -0.322 37.905 38.000 0.378 0.000 1.037 325 I HN 0.347 nan 8.210 nan 0.000 0.401 326 L N 1.239 122.492 121.223 0.049 0.000 2.081 326 L HA -0.247 4.100 4.340 0.012 0.000 0.212 326 L C 2.433 179.147 176.870 -0.260 0.000 1.080 326 L CA 1.928 56.509 54.840 -0.432 0.000 0.754 326 L CB -0.789 40.914 42.059 -0.594 0.000 0.893 326 L HN 0.132 nan 8.230 nan 0.000 0.433 327 K N -0.564 119.765 120.400 -0.118 0.000 2.026 327 K HA -0.222 4.105 4.320 0.012 0.000 0.208 327 K C 2.113 178.711 176.600 -0.004 0.000 1.048 327 K CA 1.936 58.167 56.287 -0.093 0.000 0.929 327 K CB -0.137 32.333 32.500 -0.050 0.000 0.713 327 K HN 0.576 nan 8.250 nan 0.000 0.439 328 E N 0.168 120.438 120.200 0.118 0.000 2.077 328 E HA -0.101 4.256 4.350 0.012 0.000 0.193 328 E C 2.015 178.816 176.600 0.336 0.000 0.989 328 E CA 1.416 57.953 56.400 0.228 0.000 0.800 328 E CB -1.402 28.467 29.700 0.282 0.000 0.746 328 E HN 0.625 nan 8.360 nan 0.000 0.452 329 G N 0.738 109.756 108.800 0.363 0.000 2.440 329 G HA2 -0.200 3.767 3.960 0.012 0.000 0.218 329 G HA3 -0.200 3.767 3.960 0.012 0.000 0.218 329 G C 1.866 176.841 174.900 0.126 0.000 1.154 329 G CA 1.153 46.379 45.100 0.210 0.000 0.767 329 G HN 0.513 nan 8.290 nan 0.000 0.552 330 I N 0.652 121.200 120.570 -0.036 0.000 2.163 330 I HA -0.196 3.981 4.170 0.012 0.000 0.243 330 I C 2.787 178.908 176.117 0.006 0.000 1.085 330 I CA 1.498 62.718 61.300 -0.132 0.000 1.347 330 I CB -0.315 37.462 38.000 -0.372 0.000 1.044 330 I HN 0.290 nan 8.210 nan 0.000 0.408 331 E N 0.873 121.091 120.200 0.029 0.000 2.106 331 E HA -0.187 4.170 4.350 0.012 0.000 0.192 331 E C 1.763 178.423 176.600 0.101 0.000 0.984 331 E CA 0.939 57.373 56.400 0.056 0.000 0.806 331 E CB -0.054 29.680 29.700 0.057 0.000 0.750 331 E HN 0.460 nan 8.360 nan 0.000 0.458 332 K N -0.109 120.386 120.400 0.158 0.000 2.444 332 K HA 0.079 4.406 4.320 0.012 0.000 0.193 332 K C 0.643 177.333 176.600 0.151 0.000 1.024 332 K CA 0.411 56.809 56.287 0.186 0.000 1.077 332 K CB 0.637 33.326 32.500 0.314 0.000 0.833 332 K HN 0.209 nan 8.250 nan 0.000 0.517 333 G N 2.315 111.194 108.800 0.131 0.000 2.246 333 G HA2 -0.215 3.752 3.960 0.012 0.000 0.273 333 G HA3 -0.215 3.752 3.960 0.012 0.000 0.273 333 G C -0.068 174.885 174.900 0.088 0.000 1.055 333 G CA -0.265 44.907 45.100 0.120 0.000 0.851 333 G HN 0.168 nan 8.290 nan 0.000 0.500 334 I N 0.591 121.202 120.570 0.069 0.000 2.312 334 I HA 0.566 4.743 4.170 0.012 0.000 0.291 334 I C 1.259 177.340 176.117 -0.059 0.000 1.031 334 I CA 0.592 61.834 61.300 -0.097 0.000 1.293 334 I CB -0.216 37.519 38.000 -0.442 0.000 1.403 334 I HN 1.471 nan 8.210 nan 0.000 0.484 335 A N 6.730 129.453 122.820 -0.162 0.000 6.226 335 A HA -0.273 4.054 4.320 0.012 0.000 0.254 335 A C 0.500 177.832 177.584 -0.419 0.000 2.160 335 A CA 1.283 53.181 52.037 -0.232 0.000 0.705 335 A CB -1.113 17.725 19.000 -0.271 0.000 1.036 335 A HN 1.150 nan 8.150 nan 0.000 0.366 336 N N -2.174 116.119 118.700 -0.678 0.000 2.093 336 N HA 0.461 5.208 4.740 0.012 0.000 0.226 336 N C -0.497 174.453 175.510 -0.935 0.000 1.388 336 N CA 1.161 53.484 53.050 -1.211 0.000 0.752 336 N CB 0.369 38.522 38.487 -0.557 0.000 1.240 336 N HN 1.773 nan 8.380 nan 0.000 0.529 337 S N -0.168 115.217 115.700 -0.525 0.000 2.565 337 S HA 0.732 5.209 4.470 0.012 0.000 0.269 337 S C -2.123 172.527 174.600 0.083 0.000 1.153 337 S CA -0.772 57.341 58.200 -0.145 0.000 0.835 337 S CB 1.091 64.222 63.200 -0.114 0.000 1.122 337 S HN 0.320 nan 8.310 nan 0.000 0.462 338 I N 2.669 123.297 120.570 0.096 0.000 2.656 338 I HA 0.577 4.754 4.170 0.012 0.000 0.292 338 I C -1.903 174.258 176.117 0.074 0.000 1.144 338 I CA -1.028 60.363 61.300 0.152 0.000 1.038 338 I CB 1.667 39.705 38.000 0.063 0.000 1.244 338 I HN 0.688 nan 8.210 nan 0.000 0.420 339 L N 8.200 129.472 121.223 0.082 0.000 2.265 339 L HA 0.484 4.831 4.340 0.012 0.000 0.288 339 L C -0.760 176.121 176.870 0.019 0.000 1.058 339 L CA -0.204 54.654 54.840 0.030 0.000 0.809 339 L CB 0.896 42.970 42.059 0.025 0.000 1.179 339 L HN 0.353 nan 8.230 nan 0.000 0.429 340 I N 5.602 126.159 120.570 -0.021 0.000 2.315 340 I HA 0.259 4.437 4.170 0.012 0.000 0.291 340 I C -0.081 175.969 176.117 -0.112 0.000 1.006 340 I CA -0.271 61.002 61.300 -0.043 0.000 1.265 340 I CB 0.779 38.749 38.000 -0.051 0.000 1.387 340 I HN 0.589 nan 8.210 nan 0.000 0.475 341 K N 6.846 127.199 120.400 -0.078 0.000 2.579 341 K HA 0.225 4.552 4.320 0.012 0.000 0.225 341 K C 0.631 177.237 176.600 0.010 0.000 0.992 341 K CA -0.504 55.707 56.287 -0.127 0.000 1.018 341 K CB 0.975 33.454 32.500 -0.035 0.000 1.249 341 K HN 0.396 nan 8.250 nan 0.000 0.489 342 F N 1.390 121.354 119.950 0.022 0.000 2.373 342 F HA -0.194 4.339 4.527 0.011 0.000 0.300 342 F C 1.445 177.255 175.800 0.017 0.000 1.080 342 F CA 0.766 58.776 58.000 0.017 0.000 1.417 342 F CB -0.913 38.095 39.000 0.013 0.000 1.070 342 F HN 0.414 nan 8.300 nan 0.000 0.546 343 N N 1.115 120.169 118.700 0.590 0.000 2.422 343 N HA -0.150 4.598 4.740 0.012 0.000 0.181 343 N C 1.535 177.143 175.510 0.162 0.000 1.080 343 N CA 0.804 54.035 53.050 0.303 0.000 0.893 343 N CB -0.607 38.047 38.487 0.278 0.000 0.973 343 N HN 0.651 nan 8.380 nan 0.000 0.456 344 Q N -0.448 119.438 119.800 0.144 0.000 2.424 344 Q HA 0.145 4.493 4.340 0.012 0.000 0.204 344 Q C 1.145 177.197 176.000 0.086 0.000 0.933 344 Q CA 0.276 56.134 55.803 0.092 0.000 0.929 344 Q CB 0.200 28.980 28.738 0.071 0.000 1.037 344 Q HN 0.358 nan 8.270 nan 0.000 0.511 345 I N -2.338 118.294 120.570 0.103 0.000 3.718 345 I HA 0.300 4.477 4.170 0.012 0.000 0.297 345 I C 1.159 177.319 176.117 0.071 0.000 1.220 345 I CA 1.457 62.806 61.300 0.082 0.000 1.381 345 I CB 1.102 39.153 38.000 0.084 0.000 1.238 345 I HN 0.211 nan 8.210 nan 0.000 0.448 346 G N 0.113 108.961 108.800 0.081 0.000 2.612 346 G HA2 -0.168 3.799 3.960 0.012 0.000 0.200 346 G HA3 -0.168 3.799 3.960 0.012 0.000 0.200 346 G C 0.400 175.313 174.900 0.021 0.000 1.053 346 G CA 0.253 45.383 45.100 0.050 0.000 0.707 346 G HN 0.847 nan 8.290 nan 0.000 0.497 347 S N -0.393 115.323 115.700 0.026 0.000 2.667 347 S HA 0.754 5.231 4.470 0.012 0.000 0.292 347 S C 0.742 175.348 174.600 0.009 0.000 1.126 347 S CA 0.101 58.300 58.200 -0.003 0.000 0.881 347 S CB 2.088 65.291 63.200 0.005 0.000 1.132 347 S HN 1.206 nan 8.310 nan 0.000 0.492 348 L N 1.154 122.367 121.223 -0.018 0.000 2.131 348 L HA 0.145 4.492 4.340 0.012 0.000 0.206 348 L C 2.238 179.117 176.870 0.014 0.000 1.087 348 L CA 2.191 57.033 54.840 0.004 0.000 0.767 348 L CB -1.543 40.501 42.059 -0.026 0.000 0.917 348 L HN 0.942 nan 8.230 nan 0.000 0.441 349 T N -0.260 114.294 114.554 0.000 0.000 2.674 349 T HA -0.195 4.163 4.350 0.012 0.000 0.265 349 T C 1.676 176.380 174.700 0.006 0.000 1.039 349 T CA 1.956 64.054 62.100 -0.003 0.000 1.150 349 T CB -0.250 68.615 68.868 -0.006 0.000 0.864 349 T HN 0.452 nan 8.240 nan 0.000 0.427 350 E N 0.555 120.764 120.200 0.016 0.000 2.077 350 E HA -0.107 4.250 4.350 0.012 0.000 0.193 350 E C 2.500 179.117 176.600 0.029 0.000 0.989 350 E CA 1.413 57.825 56.400 0.020 0.000 0.800 350 E CB -0.294 29.423 29.700 0.028 0.000 0.746 350 E HN 0.375 nan 8.360 nan 0.000 0.452 351 T N 1.579 116.166 114.554 0.055 0.000 2.720 351 T HA -0.144 4.214 4.350 0.012 0.000 0.268 351 T C 1.916 176.641 174.700 0.042 0.000 1.037 351 T CA 0.890 63.035 62.100 0.076 0.000 1.144 351 T CB -0.194 68.766 68.868 0.153 0.000 0.864 351 T HN 0.094 nan 8.240 nan 0.000 0.444 352 L N 0.638 121.879 121.223 0.030 0.000 2.083 352 L HA -0.078 4.269 4.340 0.012 0.000 0.209 352 L C 3.047 179.912 176.870 -0.008 0.000 1.083 352 L CA 1.140 55.985 54.840 0.009 0.000 0.752 352 L CB -0.683 41.374 42.059 -0.003 0.000 0.899 352 L HN 0.248 nan 8.230 nan 0.000 0.433 353 A N 0.084 122.898 122.820 -0.010 0.000 1.933 353 A HA -0.165 4.163 4.320 0.012 0.000 0.218 353 A C 2.523 180.085 177.584 -0.037 0.000 1.175 353 A CA 1.731 53.754 52.037 -0.024 0.000 0.628 353 A CB -0.608 18.380 19.000 -0.019 0.000 0.814 353 A HN 0.405 nan 8.150 nan 0.000 0.444 354 A N -0.143 122.660 122.820 -0.029 0.000 1.930 354 A HA -0.017 4.310 4.320 0.012 0.000 0.217 354 A C 2.094 179.644 177.584 -0.057 0.000 1.175 354 A CA 1.410 53.417 52.037 -0.049 0.000 0.627 354 A CB -0.541 18.444 19.000 -0.025 0.000 0.815 354 A HN 0.497 nan 8.150 nan 0.000 0.443 355 I N -0.663 119.888 120.570 -0.032 0.000 2.252 355 I HA -0.226 3.951 4.170 0.012 0.000 0.245 355 I C 2.525 178.618 176.117 -0.040 0.000 1.102 355 I CA 1.691 62.974 61.300 -0.029 0.000 1.385 355 I CB -0.240 37.754 38.000 -0.010 0.000 1.064 355 I HN 0.349 nan 8.210 nan 0.000 0.414 356 K N 1.187 121.562 120.400 -0.042 0.000 2.026 356 K HA -0.225 4.102 4.320 0.012 0.000 0.208 356 K C 2.323 178.881 176.600 -0.071 0.000 1.048 356 K CA 1.596 57.854 56.287 -0.048 0.000 0.929 356 K CB -0.103 32.370 32.500 -0.044 0.000 0.713 356 K HN 0.158 nan 8.250 nan 0.000 0.439 357 M N 0.354 119.899 119.600 -0.091 0.000 2.108 357 M HA -0.194 4.293 4.480 0.012 0.000 0.261 357 M C 1.973 178.163 176.300 -0.183 0.000 1.066 357 M CA 1.999 57.218 55.300 -0.136 0.000 1.107 357 M CB -0.140 32.368 32.600 -0.153 0.000 1.356 357 M HN 0.237 nan 8.290 nan 0.000 0.406 358 A N 0.292 123.015 122.820 -0.162 0.000 1.877 358 A HA -0.195 4.133 4.320 0.012 0.000 0.216 358 A C 2.042 179.591 177.584 -0.057 0.000 1.186 358 A CA 2.094 54.048 52.037 -0.139 0.000 0.620 358 A CB -0.607 18.367 19.000 -0.043 0.000 0.822 358 A HN 0.566 nan 8.150 nan 0.000 0.443 359 K N -0.089 120.285 120.400 -0.044 0.000 2.063 359 K HA -0.143 4.184 4.320 0.012 0.000 0.208 359 K C 1.540 178.119 176.600 -0.035 0.000 1.048 359 K CA 1.661 57.933 56.287 -0.025 0.000 0.928 359 K CB -0.169 32.315 32.500 -0.028 0.000 0.713 359 K HN 0.445 nan 8.250 nan 0.000 0.442 360 D N 0.119 120.482 120.400 -0.062 0.000 2.178 360 D HA -0.118 4.530 4.640 0.012 0.000 0.202 360 D C 1.588 177.845 176.300 -0.071 0.000 0.974 360 D CA 1.236 55.199 54.000 -0.063 0.000 0.841 360 D CB -0.062 40.694 40.800 -0.073 0.000 0.953 360 D HN 0.242 nan 8.370 nan 0.000 0.478 361 A N -0.281 122.468 122.820 -0.118 0.000 2.169 361 A HA 0.367 4.695 4.320 0.012 0.000 0.212 361 A C 1.856 179.450 177.584 0.016 0.000 1.153 361 A CA 1.308 53.259 52.037 -0.144 0.000 0.756 361 A CB -0.059 18.680 19.000 -0.435 0.000 0.813 361 A HN 0.280 nan 8.150 nan 0.000 0.471 362 G N -2.806 106.028 108.800 0.057 0.000 2.176 362 G HA2 -0.245 3.723 3.960 0.012 0.000 0.232 362 G HA3 -0.245 3.723 3.960 0.012 0.000 0.232 362 G C -0.000 175.019 174.900 0.198 0.000 0.986 362 G CA 0.171 45.337 45.100 0.109 0.000 0.643 362 G HN 0.319 nan 8.290 nan 0.000 0.522 363 Y N 2.045 122.302 120.300 -0.071 0.000 2.314 363 Y HA 0.513 5.070 4.550 0.012 0.000 0.334 363 Y C 1.497 177.356 175.900 -0.069 0.000 1.266 363 Y CA -0.101 57.952 58.100 -0.078 0.000 1.391 363 Y CB 0.714 39.104 38.460 -0.116 0.000 1.306 363 Y HN 0.287 nan 8.280 nan 0.000 0.558 364 T N -0.538 114.046 114.554 0.050 0.000 2.867 364 T HA 0.811 5.168 4.350 0.012 0.000 0.282 364 T C -0.453 174.255 174.700 0.013 0.000 1.000 364 T CA -0.948 61.156 62.100 0.006 0.000 1.042 364 T CB 1.347 70.194 68.868 -0.035 0.000 0.973 364 T HN 0.762 nan 8.240 nan 0.000 0.465 365 A N 2.527 125.347 122.820 -0.000 0.000 2.271 365 A HA 0.654 4.981 4.320 0.012 0.000 0.317 365 A C -0.326 177.247 177.584 -0.019 0.000 1.245 365 A CA -0.824 51.209 52.037 -0.006 0.000 0.857 365 A CB 0.755 19.749 19.000 -0.010 0.000 1.175 365 A HN 0.847 nan 8.150 nan 0.000 0.512 366 V N 5.359 125.260 119.914 -0.021 0.000 2.275 366 V HA 0.180 4.307 4.120 0.012 0.000 0.272 366 V C -0.159 175.905 176.094 -0.051 0.000 1.028 366 V CA -0.624 61.655 62.300 -0.034 0.000 0.810 366 V CB 0.607 32.412 31.823 -0.030 0.000 1.043 366 V HN 0.710 nan 8.190 nan 0.000 0.453 367 I N 3.498 124.028 120.570 -0.067 0.000 2.662 367 I HA 0.132 4.309 4.170 0.012 0.000 0.285 367 I C 0.754 176.793 176.117 -0.131 0.000 1.161 367 I CA 1.138 62.373 61.300 -0.108 0.000 1.415 367 I CB 0.446 38.385 38.000 -0.102 0.000 1.385 367 I HN 0.614 nan 8.210 nan 0.000 0.552 368 S N 5.971 121.582 115.700 -0.149 0.000 2.607 368 S HA 0.549 5.027 4.470 0.012 0.000 0.303 368 S C -0.146 174.407 174.600 -0.080 0.000 1.086 368 S CA -0.642 57.505 58.200 -0.089 0.000 0.995 368 S CB 1.226 64.423 63.200 -0.004 0.000 1.084 368 S HN 0.782 nan 8.310 nan 0.000 0.507 369 H N 1.192 120.165 119.070 -0.162 0.000 2.683 369 H HA 0.766 5.330 4.556 0.014 0.000 0.276 369 H C -0.326 174.946 175.328 -0.094 0.000 1.564 369 H CA -1.239 54.723 56.048 -0.144 0.000 1.590 369 H CB 0.508 30.201 29.762 -0.114 0.000 1.692 369 H HN 0.310 nan 8.280 nan 0.000 0.871 370 R N -0.824 119.529 120.500 -0.246 0.000 2.836 370 R HA 0.218 4.566 4.340 0.012 0.000 0.269 370 R C 0.783 176.833 176.300 -0.417 0.000 1.010 370 R CA -0.802 55.127 56.100 -0.283 0.000 0.930 370 R CB 1.672 31.913 30.300 -0.098 0.000 1.218 370 R HN 0.740 nan 8.270 nan 0.000 0.473 371 S N 0.223 115.746 115.700 -0.296 0.000 2.387 371 S HA -0.104 4.373 4.470 0.012 0.000 0.230 371 S C 1.062 175.557 174.600 -0.176 0.000 1.035 371 S CA 1.779 59.826 58.200 -0.254 0.000 1.014 371 S CB -0.055 63.032 63.200 -0.188 0.000 0.836 371 S HN 0.694 nan 8.310 nan 0.000 0.466 372 G N 2.184 110.910 108.800 -0.123 0.000 2.655 372 G HA2 0.477 4.445 3.960 0.012 0.000 0.334 372 G HA3 0.477 4.445 3.960 0.012 0.000 0.334 372 G C -0.321 174.545 174.900 -0.056 0.000 1.099 372 G CA -0.430 44.624 45.100 -0.077 0.000 1.075 372 G HN 0.055 nan 8.290 nan 0.000 0.463 373 E N 0.480 120.651 120.200 -0.048 0.000 2.446 373 E HA 0.675 5.032 4.350 0.012 0.000 0.251 373 E C 0.562 177.160 176.600 -0.004 0.000 1.087 373 E CA -0.330 56.062 56.400 -0.013 0.000 0.937 373 E CB 1.868 31.568 29.700 0.000 0.000 1.254 373 E HN 0.563 nan 8.360 nan 0.000 0.479 374 T N -2.747 111.814 114.554 0.011 0.000 2.654 374 T HA 0.293 4.650 4.350 0.012 0.000 0.289 374 T C 0.440 175.147 174.700 0.012 0.000 1.062 374 T CA -0.626 61.478 62.100 0.008 0.000 1.041 374 T CB 0.389 69.262 68.868 0.007 0.000 1.417 374 T HN 0.125 nan 8.240 nan 0.000 0.510 375 E N 0.415 120.622 120.200 0.011 0.000 2.268 375 E HA 0.084 4.441 4.350 0.012 0.000 0.195 375 E C 0.323 176.933 176.600 0.016 0.000 0.995 375 E CA 0.529 56.936 56.400 0.012 0.000 0.836 375 E CB -0.510 29.196 29.700 0.011 0.000 0.763 375 E HN 0.742 nan 8.360 nan 0.000 0.491 376 D N -0.504 119.909 120.400 0.022 0.000 2.506 376 D HA 0.098 4.746 4.640 0.012 0.000 0.234 376 D C -0.028 176.297 176.300 0.042 0.000 1.143 376 D CA 0.729 54.750 54.000 0.035 0.000 0.871 376 D CB 0.509 41.337 40.800 0.047 0.000 1.190 376 D HN 0.132 nan 8.370 nan 0.000 0.459 377 A N 2.419 125.267 122.820 0.046 0.000 2.585 377 A HA 0.170 4.497 4.320 0.012 0.000 0.281 377 A C 1.431 179.057 177.584 0.069 0.000 0.945 377 A CA -0.404 51.654 52.037 0.036 0.000 1.031 377 A CB 0.093 19.099 19.000 0.011 0.000 1.221 377 A HN 0.587 nan 8.150 nan 0.000 0.496 378 T N 1.214 115.839 114.554 0.119 0.000 2.759 378 T HA -0.191 4.166 4.350 0.012 0.000 0.269 378 T C 1.907 176.728 174.700 0.201 0.000 1.042 378 T CA 1.969 64.165 62.100 0.160 0.000 1.140 378 T CB -0.685 68.287 68.868 0.174 0.000 0.864 378 T HN 0.781 nan 8.240 nan 0.000 0.455 379 I N 0.305 120.992 120.570 0.195 0.000 2.423 379 I HA -0.066 4.111 4.170 0.012 0.000 0.254 379 I C 2.593 178.720 176.117 0.018 0.000 1.151 379 I CA 1.274 62.611 61.300 0.063 0.000 1.421 379 I CB -0.630 37.305 38.000 -0.108 0.000 1.079 379 I HN 0.121 nan 8.210 nan 0.000 0.431 380 A N 1.672 124.501 122.820 0.015 0.000 1.872 380 A HA -0.186 4.142 4.320 0.012 0.000 0.214 380 A C 1.810 179.417 177.584 0.039 0.000 1.187 380 A CA 2.097 54.131 52.037 -0.005 0.000 0.614 380 A CB -0.840 18.149 19.000 -0.018 0.000 0.826 380 A HN 0.480 nan 8.150 nan 0.000 0.442 381 D N -0.734 119.721 120.400 0.091 0.000 2.178 381 D HA -0.079 4.568 4.640 0.012 0.000 0.202 381 D C 1.760 178.151 176.300 0.151 0.000 0.974 381 D CA 0.920 55.014 54.000 0.156 0.000 0.841 381 D CB -0.086 40.823 40.800 0.182 0.000 0.953 381 D HN 0.354 nan 8.370 nan 0.000 0.478 382 L N 0.503 121.802 121.223 0.127 0.000 2.056 382 L HA 0.026 4.373 4.340 0.012 0.000 0.207 382 L C 2.015 178.935 176.870 0.083 0.000 1.078 382 L CA 1.529 56.441 54.840 0.121 0.000 0.749 382 L CB -0.715 41.434 42.059 0.150 0.000 0.901 382 L HN 0.001 nan 8.230 nan 0.000 0.433 383 A N -0.964 121.885 122.820 0.049 0.000 1.908 383 A HA -0.150 4.177 4.320 0.012 0.000 0.218 383 A C 2.229 179.840 177.584 0.045 0.000 1.181 383 A CA 2.185 54.236 52.037 0.024 0.000 0.627 383 A CB -1.094 17.902 19.000 -0.006 0.000 0.818 383 A HN 0.323 nan 8.150 nan 0.000 0.445 384 V N -0.371 119.573 119.914 0.050 0.000 2.407 384 V HA -0.083 4.045 4.120 0.012 0.000 0.245 384 V C 2.771 178.984 176.094 0.199 0.000 1.041 384 V CA 1.683 64.018 62.300 0.058 0.000 1.040 384 V CB -1.276 30.491 31.823 -0.093 0.000 0.671 384 V HN 0.604 nan 8.190 nan 0.000 0.455 385 G N 0.180 109.115 108.800 0.224 0.000 2.448 385 G HA2 -0.219 3.749 3.960 0.012 0.000 0.219 385 G HA3 -0.219 3.749 3.960 0.012 0.000 0.219 385 G C 1.549 176.559 174.900 0.185 0.000 1.127 385 G CA 1.618 46.898 45.100 0.300 0.000 0.766 385 G HN 0.597 nan 8.290 nan 0.000 0.552 386 T N -3.782 110.842 114.554 0.116 0.000 3.044 386 T HA 0.523 4.881 4.350 0.012 0.000 0.260 386 T C 1.344 176.069 174.700 0.042 0.000 1.019 386 T CA 0.959 63.094 62.100 0.058 0.000 0.921 386 T CB 0.251 69.142 68.868 0.038 0.000 1.053 386 T HN 1.338 nan 8.240 nan 0.000 0.533 387 A N 0.629 123.489 122.820 0.067 0.000 2.791 387 A HA -0.048 4.279 4.320 0.012 0.000 0.292 387 A C 1.868 179.460 177.584 0.013 0.000 1.487 387 A CA 1.065 53.128 52.037 0.044 0.000 0.760 387 A CB -2.348 16.668 19.000 0.025 0.000 1.031 387 A HN 1.472 nan 8.150 nan 0.000 0.503 388 A N -0.985 121.842 122.820 0.012 0.000 1.948 388 A HA 0.307 4.634 4.320 0.012 0.000 0.220 388 A C 2.887 180.458 177.584 -0.020 0.000 1.177 388 A CA 2.717 54.751 52.037 -0.006 0.000 0.636 388 A CB -0.717 18.278 19.000 -0.008 0.000 0.815 388 A HN 2.860 nan 8.150 nan 0.000 0.449 389 G N -2.738 106.047 108.800 -0.025 0.000 2.258 389 G HA2 -0.226 3.742 3.960 0.012 0.000 0.233 389 G HA3 -0.226 3.742 3.960 0.012 0.000 0.233 389 G C 0.143 175.003 174.900 -0.066 0.000 1.006 389 G CA 0.508 45.576 45.100 -0.053 0.000 0.620 389 G HN 0.775 nan 8.290 nan 0.000 0.511 390 Q N -0.609 119.164 119.800 -0.046 0.000 2.416 390 Q HA 0.789 5.136 4.340 0.012 0.000 0.281 390 Q C -1.152 174.825 176.000 -0.039 0.000 1.067 390 Q CA -0.678 55.099 55.803 -0.044 0.000 0.809 390 Q CB 3.064 31.774 28.738 -0.047 0.000 1.418 390 Q HN 0.473 nan 8.270 nan 0.000 0.411 391 I N 0.475 121.023 120.570 -0.037 0.000 2.827 391 I HA 0.464 4.642 4.170 0.012 0.000 0.298 391 I C -1.904 174.159 176.117 -0.090 0.000 1.235 391 I CA -0.593 60.666 61.300 -0.068 0.000 1.021 391 I CB 2.080 40.035 38.000 -0.074 0.000 1.259 391 I HN 0.494 nan 8.210 nan 0.000 0.427 392 K N 4.261 124.568 120.400 -0.155 0.000 2.621 392 K HA 0.336 4.664 4.320 0.012 0.000 0.233 392 K C -0.880 175.408 176.600 -0.521 0.000 0.972 392 K CA -0.227 55.926 56.287 -0.223 0.000 0.988 392 K CB 1.346 33.770 32.500 -0.127 0.000 1.187 392 K HN 0.633 nan 8.250 nan 0.000 0.471 393 T N 2.182 116.373 114.554 -0.605 0.000 3.380 393 T HA 0.382 4.739 4.350 0.012 0.000 0.289 393 T C 0.135 174.439 174.700 -0.660 0.000 1.012 393 T CA 0.472 62.062 62.100 -0.851 0.000 0.944 393 T CB -0.053 68.451 68.868 -0.607 0.000 1.172 393 T HN 0.944 nan 8.240 nan 0.000 0.502 394 G N 1.044 109.520 108.800 -0.540 0.000 2.660 394 G HA2 -0.054 3.913 3.960 0.012 0.000 0.247 394 G HA3 -0.054 3.913 3.960 0.012 0.000 0.247 394 G C -0.175 174.760 174.900 0.059 0.000 1.328 394 G CA -0.257 44.817 45.100 -0.043 0.000 0.884 394 G HN 0.639 nan 8.290 nan 0.000 0.531 395 S N -1.683 114.025 115.700 0.012 0.000 2.686 395 S HA 0.588 5.066 4.470 0.012 0.000 0.270 395 S C 1.080 175.534 174.600 -0.243 0.000 1.194 395 S CA 0.320 58.448 58.200 -0.121 0.000 0.990 395 S CB 1.030 64.113 63.200 -0.196 0.000 1.029 395 S HN 1.061 nan 8.310 nan 0.000 0.560 396 M N 2.807 122.018 119.600 -0.649 0.000 3.376 396 M HA 0.421 4.908 4.480 0.012 0.000 0.218 396 M C -0.343 175.426 176.300 -0.884 0.000 1.295 396 M CA 0.256 55.123 55.300 -0.722 0.000 1.386 396 M CB -1.142 31.011 32.600 -0.744 0.000 1.205 396 M HN 0.403 nan 8.290 nan 0.000 0.496 397 S N 0.418 115.781 115.700 -0.562 0.000 2.547 397 S HA 0.796 5.273 4.470 0.012 0.000 0.270 397 S C -1.333 173.192 174.600 -0.126 0.000 1.150 397 S CA -0.788 57.211 58.200 -0.335 0.000 0.850 397 S CB 1.140 64.147 63.200 -0.321 0.000 1.118 397 S HN 0.511 nan 8.310 nan 0.000 0.461 398 R N 1.399 121.873 120.500 -0.043 0.000 1.272 398 R HA -0.093 4.254 4.340 0.012 0.000 0.419 398 R C 0.587 176.886 176.300 -0.001 0.000 1.318 398 R CA 0.537 56.632 56.100 -0.008 0.000 1.012 398 R CB -1.556 28.739 30.300 -0.009 0.000 3.123 398 R HN 0.662 nan 8.270 nan 0.000 0.502 399 S N 1.501 117.207 115.700 0.010 0.000 2.402 399 S HA -0.182 4.296 4.470 0.012 0.000 0.233 399 S C 1.393 175.998 174.600 0.007 0.000 1.030 399 S CA 1.733 59.941 58.200 0.013 0.000 1.003 399 S CB -0.157 63.053 63.200 0.016 0.000 0.813 399 S HN 0.773 nan 8.310 nan 0.000 0.477 400 D N 0.737 121.141 120.400 0.006 0.000 2.309 400 D HA -0.139 4.508 4.640 0.012 0.000 0.212 400 D C 1.638 177.939 176.300 0.002 0.000 0.968 400 D CA 0.696 54.699 54.000 0.005 0.000 0.882 400 D CB -0.035 40.767 40.800 0.004 0.000 0.918 400 D HN 0.343 nan 8.370 nan 0.000 0.503 401 R N 0.353 120.851 120.500 -0.003 0.000 2.119 401 R HA 0.154 4.501 4.340 0.012 0.000 0.202 401 R C 2.630 178.888 176.300 -0.070 0.000 1.114 401 R CA 0.133 56.211 56.100 -0.037 0.000 1.089 401 R CB -0.975 29.333 30.300 0.013 0.000 1.000 401 R HN 0.096 nan 8.270 nan 0.000 0.487 402 V N 2.589 122.534 119.914 0.053 0.000 2.568 402 V HA -0.195 3.933 4.120 0.012 0.000 0.253 402 V C 2.538 178.671 176.094 0.065 0.000 1.072 402 V CA 1.821 64.213 62.300 0.152 0.000 1.084 402 V CB -0.956 30.916 31.823 0.082 0.000 0.676 402 V HN 0.313 nan 8.190 nan 0.000 0.469 403 A N 0.081 122.903 122.820 0.004 0.000 1.908 403 A HA -0.273 4.055 4.320 0.012 0.000 0.218 403 A C 2.243 179.806 177.584 -0.034 0.000 1.181 403 A CA 2.179 54.214 52.037 -0.004 0.000 0.627 403 A CB -0.431 18.566 19.000 -0.006 0.000 0.818 403 A HN 0.482 nan 8.150 nan 0.000 0.445 404 K N -1.119 119.208 120.400 -0.122 0.000 2.097 404 K HA -0.060 4.268 4.320 0.012 0.000 0.205 404 K C 1.634 178.128 176.600 -0.178 0.000 1.050 404 K CA 1.413 57.585 56.287 -0.192 0.000 0.938 404 K CB -0.536 31.760 32.500 -0.341 0.000 0.718 404 K HN 0.607 nan 8.250 nan 0.000 0.442 405 Y N 1.197 121.470 120.300 -0.045 0.000 2.242 405 Y HA -0.102 4.455 4.550 0.012 0.000 0.291 405 Y C 1.794 177.669 175.900 -0.043 0.000 1.137 405 Y CA 0.884 58.952 58.100 -0.054 0.000 1.181 405 Y CB -0.409 38.007 38.460 -0.073 0.000 0.989 405 Y HN 0.127 nan 8.280 nan 0.000 0.527 406 N N -0.091 118.678 118.700 0.115 0.000 2.244 406 N HA -0.162 4.585 4.740 0.012 0.000 0.183 406 N C 1.850 177.381 175.510 0.035 0.000 1.016 406 N CA 1.106 54.193 53.050 0.061 0.000 0.866 406 N CB -0.343 38.171 38.487 0.045 0.000 0.980 406 N HN 0.352 nan 8.380 nan 0.000 0.430 407 Q N 1.003 120.817 119.800 0.023 0.000 2.119 407 Q HA 0.081 4.428 4.340 0.012 0.000 0.201 407 Q C 2.001 178.003 176.000 0.003 0.000 0.972 407 Q CA 0.988 56.801 55.803 0.017 0.000 0.847 407 Q CB -0.269 28.478 28.738 0.014 0.000 0.903 407 Q HN 0.346 nan 8.270 nan 0.000 0.433 408 L N -0.416 120.809 121.223 0.003 0.000 2.083 408 L HA -0.151 4.196 4.340 0.012 0.000 0.209 408 L C 2.288 179.143 176.870 -0.023 0.000 1.083 408 L CA 0.962 55.795 54.840 -0.012 0.000 0.752 408 L CB -0.428 41.649 42.059 0.031 0.000 0.899 408 L HN 0.280 nan 8.230 nan 0.000 0.433 409 I N -0.460 120.110 120.570 -0.000 0.000 2.179 409 I HA -0.292 3.885 4.170 0.012 0.000 0.242 409 I C 2.787 178.890 176.117 -0.023 0.000 1.088 409 I CA 1.300 62.591 61.300 -0.014 0.000 1.357 409 I CB -0.268 37.731 38.000 -0.001 0.000 1.051 409 I HN 0.200 nan 8.210 nan 0.000 0.409 410 R N 0.600 121.094 120.500 -0.010 0.000 2.081 410 R HA -0.141 4.206 4.340 0.012 0.000 0.235 410 R C 2.313 178.598 176.300 -0.025 0.000 1.131 410 R CA 1.454 57.553 56.100 -0.002 0.000 0.960 410 R CB -0.422 29.891 30.300 0.022 0.000 0.856 410 R HN 0.357 nan 8.270 nan 0.000 0.436 411 I N 0.620 121.148 120.570 -0.069 0.000 2.179 411 I HA -0.266 3.911 4.170 0.012 0.000 0.242 411 I C 2.621 178.591 176.117 -0.245 0.000 1.088 411 I CA 1.389 62.558 61.300 -0.218 0.000 1.357 411 I CB -0.347 37.440 38.000 -0.355 0.000 1.051 411 I HN 0.272 nan 8.210 nan 0.000 0.409 412 E N 1.021 121.124 120.200 -0.163 0.000 2.204 412 E HA -0.287 4.071 4.350 0.012 0.000 0.195 412 E C 2.090 178.641 176.600 -0.082 0.000 0.990 412 E CA 1.128 57.455 56.400 -0.122 0.000 0.821 412 E CB 0.016 29.669 29.700 -0.077 0.000 0.750 412 E HN 0.453 nan 8.360 nan 0.000 0.477 413 E N -0.332 119.832 120.200 -0.061 0.000 2.106 413 E HA -0.164 4.193 4.350 0.012 0.000 0.192 413 E C 1.659 178.245 176.600 -0.024 0.000 0.984 413 E CA 0.988 57.369 56.400 -0.032 0.000 0.806 413 E CB -0.043 29.647 29.700 -0.018 0.000 0.750 413 E HN 0.318 nan 8.360 nan 0.000 0.458 414 A N 0.121 122.923 122.820 -0.030 0.000 2.132 414 A HA 0.120 4.447 4.320 0.012 0.000 0.213 414 A C 1.867 179.442 177.584 -0.015 0.000 1.154 414 A CA 0.172 52.210 52.037 0.001 0.000 0.753 414 A CB 0.085 19.118 19.000 0.055 0.000 0.826 414 A HN 0.255 nan 8.150 nan 0.000 0.469 415 L N -2.170 119.006 121.223 -0.079 0.000 2.425 415 L HA 0.262 4.609 4.340 0.012 0.000 0.215 415 L C 1.946 178.800 176.870 -0.026 0.000 1.065 415 L CA 0.474 55.267 54.840 -0.079 0.000 0.842 415 L CB -0.538 41.388 42.059 -0.221 0.000 1.033 415 L HN 0.529 nan 8.230 nan 0.000 0.474 416 G N 1.261 110.043 108.800 -0.031 0.000 2.660 416 G HA2 -0.532 3.435 3.960 0.012 0.000 0.321 416 G HA3 -0.532 3.435 3.960 0.012 0.000 0.321 416 G C 0.926 175.831 174.900 0.009 0.000 1.246 416 G CA 1.145 46.241 45.100 -0.008 0.000 1.000 416 G HN 0.344 nan 8.290 nan 0.000 0.550 417 E N 0.562 120.776 120.200 0.023 0.000 2.409 417 E HA 0.010 4.368 4.350 0.012 0.000 0.198 417 E C 2.239 178.870 176.600 0.052 0.000 1.024 417 E CA 1.932 58.353 56.400 0.034 0.000 0.861 417 E CB -0.506 29.212 29.700 0.031 0.000 0.788 417 E HN 0.714 nan 8.360 nan 0.000 0.521 418 K N -0.659 119.780 120.400 0.065 0.000 2.365 418 K HA 0.201 4.528 4.320 0.012 0.000 0.199 418 K C 0.780 177.473 176.600 0.156 0.000 1.045 418 K CA 0.715 57.074 56.287 0.119 0.000 0.962 418 K CB 0.400 32.998 32.500 0.165 0.000 0.759 418 K HN 0.331 nan 8.250 nan 0.000 0.469 419 A N 2.945 125.815 122.820 0.083 0.000 3.030 419 A HA 0.270 4.598 4.320 0.012 0.000 0.335 419 A C -2.607 175.012 177.584 0.058 0.000 1.089 419 A CA -1.393 50.689 52.037 0.075 0.000 0.807 419 A CB 0.361 19.341 19.000 -0.033 0.000 1.099 419 A HN -0.097 nan 8.150 nan 0.000 0.474 420 P HA 0.032 nan 4.420 nan 0.000 0.272 420 P C -1.014 176.351 177.300 0.108 0.000 1.223 420 P CA 0.104 63.251 63.100 0.078 0.000 0.784 420 P CB 0.677 32.410 31.700 0.053 0.000 0.923 421 Y N 2.686 122.982 120.300 -0.007 0.000 2.595 421 Y HA 0.208 4.765 4.550 0.012 0.000 0.336 421 Y C 1.252 177.147 175.900 -0.008 0.000 0.996 421 Y CA -0.253 57.840 58.100 -0.010 0.000 1.260 421 Y CB -0.166 38.285 38.460 -0.015 0.000 1.108 421 Y HN 0.224 nan 8.280 nan 0.000 0.509 422 N N 3.867 122.426 118.700 -0.235 0.000 2.512 422 N HA 0.025 4.772 4.740 0.012 0.000 0.183 422 N C 1.396 176.748 175.510 -0.263 0.000 1.073 422 N CA 0.914 53.853 53.050 -0.185 0.000 0.911 422 N CB -0.001 38.404 38.487 -0.137 0.000 0.964 422 N HN 0.985 nan 8.380 nan 0.000 0.447 423 G N 2.037 110.485 108.800 -0.585 0.000 2.611 423 G HA2 -0.445 3.522 3.960 0.012 0.000 0.301 423 G HA3 -0.445 3.522 3.960 0.012 0.000 0.301 423 G C 0.948 175.712 174.900 -0.227 0.000 1.233 423 G CA 0.732 45.581 45.100 -0.418 0.000 0.993 423 G HN 0.324 nan 8.290 nan 0.000 0.553 424 R N 0.636 121.068 120.500 -0.113 0.000 2.113 424 R HA -0.142 4.205 4.340 0.012 0.000 0.244 424 R C 2.632 178.882 176.300 -0.082 0.000 1.142 424 R CA 2.105 58.158 56.100 -0.077 0.000 0.953 424 R CB -0.476 29.798 30.300 -0.043 0.000 0.860 424 R HN 0.636 nan 8.270 nan 0.000 0.438 425 K N 0.584 120.936 120.400 -0.080 0.000 2.304 425 K HA -0.199 4.129 4.320 0.012 0.000 0.204 425 K C 1.669 178.223 176.600 -0.076 0.000 1.044 425 K CA 1.236 57.482 56.287 -0.069 0.000 0.932 425 K CB -0.091 32.372 32.500 -0.062 0.000 0.735 425 K HN 0.367 nan 8.250 nan 0.000 0.468 426 E N 0.588 120.726 120.200 -0.103 0.000 2.299 426 E HA -0.000 4.357 4.350 0.012 0.000 0.193 426 E C 0.677 177.230 176.600 -0.078 0.000 0.998 426 E CA 0.396 56.738 56.400 -0.096 0.000 0.851 426 E CB 0.083 29.703 29.700 -0.133 0.000 0.795 426 E HN 0.343 nan 8.360 nan 0.000 0.492 427 I N 2.657 123.181 120.570 -0.077 0.000 2.396 427 I HA 0.016 4.194 4.170 0.012 0.000 0.289 427 I C 0.515 176.595 176.117 -0.062 0.000 1.056 427 I CA -0.524 60.736 61.300 -0.066 0.000 1.365 427 I CB 0.436 38.401 38.000 -0.059 0.000 1.407 427 I HN -0.282 nan 8.210 nan 0.000 0.509 428 K N 5.001 125.361 120.400 -0.068 0.000 2.489 428 K HA 0.194 4.521 4.320 0.012 0.000 0.278 428 K C 0.991 177.549 176.600 -0.071 0.000 1.000 428 K CA 1.219 57.462 56.287 -0.073 0.000 1.012 428 K CB 0.199 32.639 32.500 -0.101 0.000 0.903 428 K HN 0.815 nan 8.250 nan 0.000 0.485 429 G N 1.674 110.436 108.800 -0.063 0.000 2.176 429 G HA2 -0.267 3.700 3.960 0.012 0.000 0.253 429 G HA3 -0.267 3.700 3.960 0.012 0.000 0.253 429 G C 0.011 174.882 174.900 -0.048 0.000 0.979 429 G CA 0.465 45.531 45.100 -0.058 0.000 0.641 429 G HN 0.625 nan 8.290 nan 0.000 0.530 430 Q N 0.000 119.773 119.800 -0.045 0.000 2.315 430 Q HA 0.000 4.347 4.340 0.012 0.000 0.214 430 Q CA 0.000 55.779 55.803 -0.039 0.000 1.022 430 Q CB 0.000 28.713 28.738 -0.042 0.000 1.108 430 Q HN 0.000 nan 8.270 nan 0.000 0.481