REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3h8a_1_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 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 1 S CB 0.000 63.126 63.200 -0.124 0.000 0.593 2 K N 3.297 123.713 120.400 0.027 0.000 2.339 2 K HA 0.388 4.708 4.320 0.001 0.000 0.286 2 K C -0.243 176.384 176.600 0.045 0.000 1.050 2 K CA -0.391 55.914 56.287 0.030 0.000 0.956 2 K CB 0.380 32.898 32.500 0.031 0.000 0.990 2 K HN 0.574 nan 8.250 nan 0.000 0.475 3 I N 5.479 126.070 120.570 0.035 0.000 2.598 3 I HA -0.098 4.072 4.170 0.001 0.000 0.284 3 I C 1.284 177.426 176.117 0.042 0.000 1.140 3 I CA -0.091 61.236 61.300 0.045 0.000 1.420 3 I CB 0.900 38.919 38.000 0.031 0.000 1.387 3 I HN 0.564 nan 8.210 nan 0.000 0.553 4 V N 2.358 122.306 119.914 0.056 0.000 3.612 4 V HA 0.365 4.485 4.120 0.001 0.000 0.268 4 V C 0.303 176.400 176.094 0.006 0.000 1.365 4 V CA 0.181 62.500 62.300 0.031 0.000 1.044 4 V CB -0.031 31.812 31.823 0.034 0.000 0.820 4 V HN 0.791 nan 8.190 nan 0.000 0.444 5 K N 0.188 120.601 120.400 0.021 0.000 2.569 5 K HA 0.676 4.997 4.320 0.001 0.000 0.259 5 K C -2.060 174.554 176.600 0.023 0.000 0.932 5 K CA -0.615 55.649 56.287 -0.038 0.000 0.833 5 K CB 2.543 34.930 32.500 -0.189 0.000 1.340 5 K HN 0.268 nan 8.250 nan 0.000 0.429 6 I N 5.254 125.822 120.570 -0.003 0.000 2.499 6 I HA 0.438 4.609 4.170 0.001 0.000 0.288 6 I C -0.794 175.323 176.117 -0.000 0.000 1.048 6 I CA -0.861 60.456 61.300 0.029 0.000 1.062 6 I CB 1.830 39.833 38.000 0.005 0.000 1.238 6 I HN 0.477 nan 8.210 nan 0.000 0.426 7 I N 4.556 125.145 120.570 0.032 0.000 2.509 7 I HA 0.601 4.772 4.170 0.001 0.000 0.293 7 I C 0.301 176.421 176.117 0.006 0.000 1.020 7 I CA -0.401 60.903 61.300 0.006 0.000 1.088 7 I CB 2.181 40.192 38.000 0.018 0.000 1.267 7 I HN 0.611 nan 8.210 nan 0.000 0.430 8 G N 4.781 113.572 108.800 -0.015 0.000 2.448 8 G HA2 0.847 4.808 3.960 0.001 0.000 0.324 8 G HA3 0.847 4.808 3.960 0.001 0.000 0.324 8 G C -1.159 173.732 174.900 -0.015 0.000 1.203 8 G CA -0.615 44.472 45.100 -0.021 0.000 0.954 8 G HN 0.744 nan 8.290 nan 0.000 0.480 9 R N 0.216 120.708 120.500 -0.014 0.000 2.710 9 R HA 0.531 4.872 4.340 0.001 0.000 0.270 9 R C -1.352 174.937 176.300 -0.019 0.000 1.021 9 R CA -0.921 55.173 56.100 -0.010 0.000 0.889 9 R CB 1.812 32.113 30.300 0.001 0.000 1.243 9 R HN 0.456 nan 8.270 nan 0.000 0.464 10 E N 3.311 123.501 120.200 -0.016 0.000 2.089 10 E HA 0.279 4.629 4.350 0.001 0.000 0.284 10 E C -0.307 176.271 176.600 -0.036 0.000 1.023 10 E CA -0.640 55.736 56.400 -0.039 0.000 0.819 10 E CB 0.614 30.300 29.700 -0.024 0.000 1.076 10 E HN 0.485 nan 8.360 nan 0.000 0.396 11 I N 0.854 121.389 120.570 -0.058 0.000 3.436 11 I HA 0.543 4.714 4.170 0.001 0.000 0.296 11 I C -0.652 175.413 176.117 -0.085 0.000 1.143 11 I CA -1.228 60.046 61.300 -0.043 0.000 1.009 11 I CB 1.343 39.329 38.000 -0.024 0.000 1.301 11 I HN 0.235 nan 8.210 nan 0.000 0.503 12 I N 2.402 122.941 120.570 -0.052 0.000 2.441 12 I HA 0.337 4.508 4.170 0.001 0.000 0.295 12 I C -0.600 175.490 176.117 -0.045 0.000 0.994 12 I CA -0.244 61.018 61.300 -0.063 0.000 1.144 12 I CB 1.131 39.131 38.000 0.000 0.000 1.314 12 I HN 0.741 nan 8.210 nan 0.000 0.445 13 D N 3.307 123.672 120.400 -0.057 0.000 2.466 13 D HA 0.106 4.747 4.640 0.001 0.000 0.262 13 D C 0.996 177.281 176.300 -0.024 0.000 1.177 13 D CA -0.402 53.575 54.000 -0.039 0.000 1.035 13 D CB 0.665 41.436 40.800 -0.049 0.000 1.105 13 D HN 0.445 nan 8.370 nan 0.000 0.551 14 S N -0.794 114.892 115.700 -0.023 0.000 2.507 14 S HA -0.108 4.363 4.470 0.001 0.000 0.235 14 S C 1.296 175.886 174.600 -0.017 0.000 0.988 14 S CA 0.355 58.544 58.200 -0.018 0.000 0.944 14 S CB -0.385 62.800 63.200 -0.025 0.000 0.762 14 S HN 0.523 nan 8.310 nan 0.000 0.526 15 R N 0.340 120.827 120.500 -0.022 0.000 2.432 15 R HA 0.307 4.648 4.340 0.001 0.000 0.260 15 R C 1.301 177.604 176.300 0.004 0.000 0.935 15 R CA 0.356 56.448 56.100 -0.015 0.000 1.080 15 R CB 0.212 30.495 30.300 -0.028 0.000 1.155 15 R HN 0.538 nan 8.270 nan 0.000 0.531 16 G N 1.409 110.214 108.800 0.008 0.000 2.143 16 G HA2 -0.288 3.673 3.960 0.001 0.000 0.249 16 G HA3 -0.288 3.673 3.960 0.001 0.000 0.249 16 G C -0.348 174.573 174.900 0.034 0.000 0.981 16 G CA -0.036 45.086 45.100 0.037 0.000 0.665 16 G HN 0.401 nan 8.290 nan 0.000 0.528 17 N N 1.204 119.884 118.700 -0.033 0.000 2.456 17 N HA 0.578 5.319 4.740 0.001 0.000 0.296 17 N C -2.707 172.657 175.510 -0.244 0.000 1.102 17 N CA -1.757 51.228 53.050 -0.109 0.000 0.924 17 N CB 1.662 40.108 38.487 -0.069 0.000 1.186 17 N HN 0.022 nan 8.380 nan 0.000 0.492 18 P HA 0.067 nan 4.420 nan 0.000 0.269 18 P C -0.528 176.629 177.300 -0.238 0.000 1.215 18 P CA 0.025 62.837 63.100 -0.480 0.000 0.780 18 P CB 0.922 32.203 31.700 -0.698 0.000 0.898 19 T N 0.420 114.870 114.554 -0.173 0.000 2.754 19 T HA 0.429 4.780 4.350 0.001 0.000 0.296 19 T C -1.312 173.337 174.700 -0.085 0.000 1.205 19 T CA -0.621 61.415 62.100 -0.107 0.000 1.009 19 T CB 0.761 69.586 68.868 -0.072 0.000 1.368 19 T HN -0.035 nan 8.240 nan 0.000 0.509 20 V N 2.543 122.421 119.914 -0.061 0.000 2.439 20 V HA 0.529 4.649 4.120 0.001 0.000 0.282 20 V C 0.178 176.247 176.094 -0.042 0.000 1.039 20 V CA -0.447 61.823 62.300 -0.050 0.000 0.913 20 V CB 1.204 33.001 31.823 -0.044 0.000 0.983 20 V HN 0.850 nan 8.190 nan 0.000 0.460 21 E N 3.445 123.625 120.200 -0.034 0.000 2.195 21 E HA 0.754 5.105 4.350 0.001 0.000 0.271 21 E C -0.785 175.803 176.600 -0.019 0.000 0.923 21 E CA -0.678 55.708 56.400 -0.024 0.000 0.790 21 E CB 1.858 31.549 29.700 -0.015 0.000 1.155 21 E HN 0.826 nan 8.360 nan 0.000 0.402 22 A N 4.054 126.863 122.820 -0.017 0.000 2.386 22 A HA 0.500 4.821 4.320 0.001 0.000 0.311 22 A C -1.010 176.577 177.584 0.006 0.000 1.068 22 A CA -0.688 51.344 52.037 -0.008 0.000 0.743 22 A CB 1.396 20.383 19.000 -0.021 0.000 1.258 22 A HN 0.729 nan 8.150 nan 0.000 0.429 23 E N 0.766 120.988 120.200 0.037 0.000 2.176 23 E HA 0.524 4.875 4.350 0.001 0.000 0.267 23 E C -1.394 175.268 176.600 0.104 0.000 0.893 23 E CA -0.651 55.781 56.400 0.054 0.000 0.761 23 E CB 2.347 32.133 29.700 0.144 0.000 1.133 23 E HN 0.352 nan 8.360 nan 0.000 0.409 24 V N 4.201 124.136 119.914 0.036 0.000 2.448 24 V HA 0.246 4.367 4.120 0.001 0.000 0.295 24 V C -0.468 175.645 176.094 0.032 0.000 1.025 24 V CA -0.675 61.671 62.300 0.078 0.000 0.859 24 V CB 1.237 33.076 31.823 0.028 0.000 0.988 24 V HN 0.673 nan 8.190 nan 0.000 0.431 25 H N 5.006 124.086 119.070 0.016 0.000 2.469 25 H HA 0.562 5.119 4.556 0.001 0.000 0.342 25 H C -1.223 174.131 175.328 0.044 0.000 1.115 25 H CA -0.814 55.252 56.048 0.030 0.000 1.204 25 H CB 2.467 32.236 29.762 0.012 0.000 1.492 25 H HN 0.272 nan 8.280 nan 0.000 0.499 26 L N 1.498 122.831 121.223 0.184 0.000 2.333 26 L HA 0.148 4.489 4.340 0.001 0.000 0.269 26 L C 0.576 177.552 176.870 0.176 0.000 1.010 26 L CA -0.662 54.281 54.840 0.172 0.000 0.818 26 L CB 1.469 43.649 42.059 0.202 0.000 1.306 26 L HN 0.658 nan 8.230 nan 0.000 0.430 27 E N 0.984 121.266 120.200 0.138 0.000 2.652 27 E HA 0.213 4.564 4.350 0.001 0.000 0.255 27 E C 0.871 177.560 176.600 0.147 0.000 0.952 27 E CA 1.182 57.647 56.400 0.108 0.000 0.947 27 E CB 0.124 29.876 29.700 0.087 0.000 0.912 27 E HN 0.791 nan 8.360 nan 0.000 0.489 28 G N 2.822 111.636 108.800 0.022 0.000 2.195 28 G HA2 -0.235 3.726 3.960 0.001 0.000 0.224 28 G HA3 -0.235 3.726 3.960 0.001 0.000 0.224 28 G C 0.820 175.480 174.900 -0.400 0.000 0.990 28 G CA 0.140 45.159 45.100 -0.136 0.000 0.639 28 G HN 1.572 nan 8.290 nan 0.000 0.514 29 G N -1.121 107.540 108.800 -0.231 0.000 2.141 29 G HA2 -0.136 3.825 3.960 0.001 0.000 0.231 29 G HA3 -0.136 3.825 3.960 0.001 0.000 0.231 29 G C 0.330 175.068 174.900 -0.270 0.000 0.984 29 G CA 0.242 45.215 45.100 -0.212 0.000 0.660 29 G HN 1.254 nan 8.290 nan 0.000 0.525 30 F N 0.128 120.058 119.950 -0.033 0.000 2.529 30 F HA 0.511 5.038 4.527 0.001 0.000 0.365 30 F C 0.859 176.586 175.800 -0.121 0.000 1.102 30 F CA -0.234 57.724 58.000 -0.069 0.000 1.271 30 F CB 1.282 40.244 39.000 -0.064 0.000 1.120 30 F HN 0.008 nan 8.300 nan 0.000 0.579 31 V N 1.647 121.561 119.914 0.001 0.000 2.888 31 V HA 0.788 4.909 4.120 0.001 0.000 0.309 31 V C -0.080 175.945 176.094 -0.114 0.000 1.114 31 V CA -0.891 61.294 62.300 -0.192 0.000 0.940 31 V CB 1.974 33.545 31.823 -0.420 0.000 1.021 31 V HN 0.926 nan 8.190 nan 0.000 0.426 32 G N 2.923 111.652 108.800 -0.119 0.000 2.542 32 G HA2 0.752 4.713 3.960 0.001 0.000 0.311 32 G HA3 0.752 4.713 3.960 0.001 0.000 0.311 32 G C -1.257 173.606 174.900 -0.063 0.000 1.298 32 G CA -0.610 44.450 45.100 -0.066 0.000 0.973 32 G HN 0.667 nan 8.290 nan 0.000 0.487 33 M N 2.060 121.637 119.600 -0.039 0.000 2.327 33 M HA 0.745 5.226 4.480 0.001 0.000 0.298 33 M C -1.004 175.290 176.300 -0.011 0.000 1.065 33 M CA -0.587 54.698 55.300 -0.024 0.000 0.916 33 M CB 2.106 34.693 32.600 -0.022 0.000 1.630 33 M HN 0.823 nan 8.290 nan 0.000 0.442 34 A N 3.052 125.865 122.820 -0.012 0.000 2.587 34 A HA 1.004 5.325 4.320 0.001 0.000 0.293 34 A C -1.862 175.710 177.584 -0.019 0.000 1.087 34 A CA -0.491 51.541 52.037 -0.009 0.000 0.692 34 A CB 1.708 20.697 19.000 -0.018 0.000 1.291 34 A HN 1.082 nan 8.150 nan 0.000 0.407 35 A N 0.032 122.844 122.820 -0.014 0.000 2.401 35 A HA 0.874 5.195 4.320 0.001 0.000 0.310 35 A C 0.050 177.615 177.584 -0.032 0.000 1.075 35 A CA -0.025 51.999 52.037 -0.022 0.000 0.746 35 A CB 1.265 20.259 19.000 -0.010 0.000 1.277 35 A HN 2.432 nan 8.150 nan 0.000 0.425 36 A N 3.011 125.803 122.820 -0.048 0.000 2.363 36 A HA 0.704 5.024 4.320 0.001 0.000 0.270 36 A C -2.189 175.394 177.584 -0.001 0.000 1.121 36 A CA -1.373 50.634 52.037 -0.050 0.000 0.800 36 A CB -0.259 18.703 19.000 -0.063 0.000 1.052 36 A HN 0.613 nan 8.150 nan 0.000 0.493 37 P HA 0.176 nan 4.420 nan 0.000 0.275 37 P C 0.094 177.407 177.300 0.021 0.000 1.266 37 P CA -0.259 62.871 63.100 0.050 0.000 0.793 37 P CB 0.557 32.322 31.700 0.107 0.000 1.074 38 S N -1.153 114.548 115.700 0.002 0.000 2.572 38 S HA 0.555 5.026 4.470 0.001 0.000 0.279 38 S C 0.525 175.131 174.600 0.010 0.000 1.341 38 S CA 0.150 58.346 58.200 -0.007 0.000 1.043 38 S CB 0.053 63.238 63.200 -0.024 0.000 0.887 38 S HN 0.791 nan 8.310 nan 0.000 0.516 39 G N 0.239 109.045 108.800 0.010 0.000 2.947 39 G HA2 0.713 4.674 3.960 0.001 0.000 0.293 39 G HA3 0.713 4.674 3.960 0.001 0.000 0.293 39 G C -1.029 173.882 174.900 0.018 0.000 1.243 39 G CA -0.566 44.547 45.100 0.022 0.000 0.802 39 G HN 1.197 nan 8.290 nan 0.000 0.560 40 A N -0.288 122.546 122.820 0.024 0.000 2.301 40 A HA 0.567 4.888 4.320 0.001 0.000 0.298 40 A C 1.178 178.772 177.584 0.018 0.000 1.185 40 A CA 0.506 52.556 52.037 0.022 0.000 0.830 40 A CB 0.985 20.002 19.000 0.027 0.000 1.112 40 A HN 1.536 nan 8.150 nan 0.000 0.508 41 S N 0.898 116.607 115.700 0.015 0.000 2.517 41 S HA 0.155 4.626 4.470 0.001 0.000 0.214 41 S C 0.720 175.329 174.600 0.014 0.000 0.991 41 S CA 0.689 58.898 58.200 0.014 0.000 0.906 41 S CB -0.423 62.785 63.200 0.013 0.000 0.789 41 S HN 1.259 nan 8.310 nan 0.000 0.513 42 T N -2.213 112.350 114.554 0.016 0.000 2.906 42 T HA 0.782 5.132 4.350 0.001 0.000 0.295 42 T C -0.078 174.632 174.700 0.017 0.000 1.075 42 T CA -0.309 61.800 62.100 0.015 0.000 1.005 42 T CB 1.539 70.415 68.868 0.014 0.000 1.136 42 T HN 1.216 nan 8.240 nan 0.000 0.498 43 G N 0.056 108.865 108.800 0.015 0.000 2.326 43 G HA2 0.353 4.314 3.960 0.001 0.000 0.413 43 G HA3 0.353 4.314 3.960 0.001 0.000 0.413 43 G C 0.042 174.951 174.900 0.015 0.000 1.444 43 G CA 0.074 45.185 45.100 0.018 0.000 1.002 43 G HN 1.660 nan 8.290 nan 0.000 0.649 44 S N -1.316 114.394 115.700 0.016 0.000 2.559 44 S HA 0.262 4.732 4.470 0.001 0.000 0.226 44 S C 1.339 175.948 174.600 0.015 0.000 1.000 44 S CA 0.208 58.415 58.200 0.011 0.000 0.948 44 S CB 0.388 63.592 63.200 0.007 0.000 0.870 44 S HN 0.644 nan 8.310 nan 0.000 0.497 45 R N 1.002 121.517 120.500 0.025 0.000 2.469 45 R HA 0.300 4.641 4.340 0.001 0.000 0.250 45 R C 0.270 176.594 176.300 0.041 0.000 0.909 45 R CA 0.203 56.324 56.100 0.035 0.000 1.050 45 R CB 0.559 30.887 30.300 0.047 0.000 1.256 45 R HN 0.704 nan 8.270 nan 0.000 0.550 46 E N 0.468 120.690 120.200 0.036 0.000 2.378 46 E HA 0.627 4.977 4.350 0.001 0.000 0.265 46 E C -1.126 175.491 176.600 0.029 0.000 0.932 46 E CA -1.027 55.396 56.400 0.039 0.000 0.795 46 E CB 1.521 31.248 29.700 0.047 0.000 1.296 46 E HN -0.057 nan 8.360 nan 0.000 0.438 47 A N 1.777 124.615 122.820 0.029 0.000 2.462 47 A HA 0.367 4.687 4.320 0.001 0.000 0.243 47 A C -0.135 177.462 177.584 0.021 0.000 1.076 47 A CA -0.242 51.807 52.037 0.021 0.000 0.773 47 A CB -0.057 18.955 19.000 0.021 0.000 1.010 47 A HN 0.511 nan 8.150 nan 0.000 0.493 48 L N 2.127 123.359 121.223 0.015 0.000 2.307 48 L HA 0.365 4.706 4.340 0.001 0.000 0.284 48 L C 0.609 177.488 176.870 0.016 0.000 1.023 48 L CA -0.659 54.190 54.840 0.015 0.000 0.810 48 L CB 1.529 43.595 42.059 0.011 0.000 1.231 48 L HN 0.962 nan 8.230 nan 0.000 0.423 49 E N 2.697 122.907 120.200 0.015 0.000 2.390 49 E HA 0.302 4.653 4.350 0.001 0.000 0.261 49 E C -0.911 175.698 176.600 0.016 0.000 1.076 49 E CA -0.762 55.646 56.400 0.013 0.000 0.905 49 E CB 1.460 31.163 29.700 0.006 0.000 0.984 49 E HN 0.308 nan 8.360 nan 0.000 0.427 50 L N 2.878 124.113 121.223 0.020 0.000 2.264 50 L HA 0.354 4.695 4.340 0.001 0.000 0.289 50 L C -0.703 176.175 176.870 0.014 0.000 1.044 50 L CA -0.233 54.622 54.840 0.024 0.000 0.807 50 L CB 0.712 42.798 42.059 0.044 0.000 1.192 50 L HN 0.522 nan 8.230 nan 0.000 0.425 51 R N 3.003 123.511 120.500 0.014 0.000 2.778 51 R HA 0.321 4.662 4.340 0.001 0.000 0.277 51 R C -0.043 176.270 176.300 0.022 0.000 0.977 51 R CA -0.726 55.381 56.100 0.011 0.000 0.950 51 R CB 1.495 31.801 30.300 0.010 0.000 1.165 51 R HN 0.583 nan 8.270 nan 0.000 0.474 52 D N 0.407 120.824 120.400 0.027 0.000 2.234 52 D HA 0.026 4.667 4.640 0.001 0.000 0.205 52 D C 0.982 177.304 176.300 0.037 0.000 0.962 52 D CA 1.234 55.255 54.000 0.036 0.000 0.855 52 D CB 0.083 40.912 40.800 0.049 0.000 0.951 52 D HN 0.908 nan 8.370 nan 0.000 0.500 53 G N 1.670 110.493 108.800 0.038 0.000 2.258 53 G HA2 -0.284 3.677 3.960 0.001 0.000 0.274 53 G HA3 -0.284 3.677 3.960 0.001 0.000 0.274 53 G C -0.086 174.837 174.900 0.038 0.000 1.021 53 G CA 0.499 45.621 45.100 0.036 0.000 0.798 53 G HN 0.339 nan 8.290 nan 0.000 0.507 54 D N -0.015 120.414 120.400 0.048 0.000 2.411 54 D HA 0.360 5.001 4.640 0.001 0.000 0.225 54 D C 1.575 177.904 176.300 0.048 0.000 1.156 54 D CA -0.735 53.292 54.000 0.045 0.000 0.874 54 D CB 0.494 41.323 40.800 0.048 0.000 1.034 54 D HN 0.002 nan 8.370 nan 0.000 0.502 55 K N 1.445 121.866 120.400 0.034 0.000 2.360 55 K HA -0.090 4.231 4.320 0.001 0.000 0.201 55 K C 1.515 178.126 176.600 0.019 0.000 1.046 55 K CA 0.591 56.895 56.287 0.030 0.000 0.940 55 K CB -0.211 32.302 32.500 0.021 0.000 0.748 55 K HN 0.476 nan 8.250 nan 0.000 0.465 56 S N -0.162 115.546 115.700 0.013 0.000 2.603 56 S HA 0.085 4.556 4.470 0.001 0.000 0.220 56 S C 0.607 175.191 174.600 -0.026 0.000 0.967 56 S CA -0.237 57.958 58.200 -0.007 0.000 0.920 56 S CB 0.172 63.367 63.200 -0.007 0.000 0.773 56 S HN 0.089 nan 8.310 nan 0.000 0.529 57 R N -0.053 120.451 120.500 0.006 0.000 2.502 57 R HA 0.446 4.787 4.340 0.001 0.000 0.300 57 R C -1.098 175.267 176.300 0.108 0.000 0.984 57 R CA -0.859 55.233 56.100 -0.014 0.000 0.882 57 R CB 0.638 30.989 30.300 0.084 0.000 1.180 57 R HN 0.211 nan 8.270 nan 0.000 0.444 58 F N 3.130 123.083 119.950 0.005 0.000 3.100 58 F HA -0.263 4.264 4.527 0.001 0.000 0.283 58 F C 0.260 176.064 175.800 0.006 0.000 0.900 58 F CA 0.530 58.534 58.000 0.005 0.000 1.010 58 F CB -1.313 37.690 39.000 0.005 0.000 1.029 58 F HN 0.656 nan 8.300 nan 0.000 0.637 59 L N -0.871 120.425 121.223 0.122 0.000 3.843 59 L HA -0.188 4.153 4.340 0.001 0.000 0.411 59 L C 1.396 178.317 176.870 0.086 0.000 1.205 59 L CA 1.420 56.311 54.840 0.085 0.000 0.945 59 L CB -1.748 40.356 42.059 0.074 0.000 1.929 59 L HN 1.047 nan 8.230 nan 0.000 0.934 60 G N -1.742 107.117 108.800 0.098 0.000 2.176 60 G HA2 -0.348 3.612 3.960 0.001 0.000 0.253 60 G HA3 -0.348 3.612 3.960 0.001 0.000 0.253 60 G C 0.814 175.763 174.900 0.082 0.000 0.979 60 G CA 0.423 45.571 45.100 0.080 0.000 0.641 60 G HN 0.468 nan 8.290 nan 0.000 0.530 61 K N 0.697 121.164 120.400 0.112 0.000 2.437 61 K HA 0.374 4.695 4.320 0.001 0.000 0.205 61 K C 1.535 178.128 176.600 -0.011 0.000 1.026 61 K CA 0.118 56.433 56.287 0.046 0.000 1.153 61 K CB 0.665 33.181 32.500 0.027 0.000 0.863 61 K HN 0.403 nan 8.250 nan 0.000 0.502 62 G N 0.869 109.714 108.800 0.076 0.000 2.559 62 G HA2 0.117 4.078 3.960 0.001 0.000 0.235 62 G HA3 0.117 4.078 3.960 0.001 0.000 0.235 62 G C 0.532 175.417 174.900 -0.024 0.000 1.266 62 G CA -0.307 44.819 45.100 0.044 0.000 0.847 62 G HN 0.141 nan 8.290 nan 0.000 0.583 63 V N -0.402 119.477 119.914 -0.059 0.000 2.854 63 V HA 0.246 4.366 4.120 0.001 0.000 0.366 63 V C 1.577 177.663 176.094 -0.014 0.000 1.322 63 V CA 0.431 62.707 62.300 -0.039 0.000 1.243 63 V CB -0.461 31.323 31.823 -0.066 0.000 1.337 63 V HN 0.867 nan 8.190 nan 0.000 0.585 64 T N -2.041 112.521 114.554 0.012 0.000 2.915 64 T HA -0.118 4.233 4.350 0.001 0.000 0.269 64 T C 1.599 176.306 174.700 0.011 0.000 1.071 64 T CA 1.641 63.752 62.100 0.018 0.000 1.132 64 T CB -0.291 68.600 68.868 0.038 0.000 0.878 64 T HN 0.559 nan 8.240 nan 0.000 0.479 65 K N 1.160 121.571 120.400 0.018 0.000 2.062 65 K HA 0.285 4.606 4.320 0.001 0.000 0.205 65 K C 2.848 179.459 176.600 0.019 0.000 1.051 65 K CA 0.985 57.287 56.287 0.024 0.000 0.941 65 K CB -0.399 32.124 32.500 0.037 0.000 0.719 65 K HN 0.413 nan 8.250 nan 0.000 0.440 66 A N 1.042 123.872 122.820 0.016 0.000 1.902 66 A HA -0.123 4.198 4.320 0.001 0.000 0.217 66 A C 2.340 179.907 177.584 -0.027 0.000 1.181 66 A CA 1.375 53.418 52.037 0.009 0.000 0.623 66 A CB -0.665 18.339 19.000 0.007 0.000 0.818 66 A HN 0.067 nan 8.150 nan 0.000 0.443 67 V N -0.213 119.684 119.914 -0.028 0.000 2.427 67 V HA -0.228 3.893 4.120 0.001 0.000 0.248 67 V C 3.037 179.100 176.094 -0.052 0.000 1.051 67 V CA 1.825 64.102 62.300 -0.038 0.000 1.048 67 V CB -1.107 30.701 31.823 -0.025 0.000 0.666 67 V HN 0.619 nan 8.190 nan 0.000 0.456 68 A N -0.004 122.791 122.820 -0.042 0.000 1.933 68 A HA -0.129 4.192 4.320 0.001 0.000 0.218 68 A C 2.439 179.961 177.584 -0.104 0.000 1.175 68 A CA 2.046 54.052 52.037 -0.051 0.000 0.628 68 A CB -0.748 18.238 19.000 -0.024 0.000 0.814 68 A HN 0.565 nan 8.150 nan 0.000 0.444 69 A N -0.452 122.286 122.820 -0.138 0.000 1.883 69 A HA -0.039 4.281 4.320 0.001 0.000 0.217 69 A C 2.247 179.608 177.584 -0.372 0.000 1.186 69 A CA 1.905 53.740 52.037 -0.337 0.000 0.624 69 A CB -1.051 17.733 19.000 -0.360 0.000 0.822 69 A HN 0.407 nan 8.150 nan 0.000 0.444 70 V N 1.081 120.861 119.914 -0.223 0.000 2.255 70 V HA -0.292 3.829 4.120 0.001 0.000 0.247 70 V C 2.285 178.296 176.094 -0.138 0.000 1.051 70 V CA 2.249 64.448 62.300 -0.167 0.000 1.018 70 V CB -0.944 30.822 31.823 -0.095 0.000 0.641 70 V HN 0.575 nan 8.190 nan 0.000 0.445 71 N N 0.220 118.855 118.700 -0.108 0.000 2.309 71 N HA -0.065 4.676 4.740 0.001 0.000 0.182 71 N C 1.414 176.871 175.510 -0.087 0.000 1.018 71 N CA 1.468 54.469 53.050 -0.080 0.000 0.876 71 N CB -0.182 38.270 38.487 -0.057 0.000 0.972 71 N HN 0.570 nan 8.380 nan 0.000 0.434 72 G N 1.698 110.430 108.800 -0.114 0.000 2.593 72 G HA2 0.032 3.993 3.960 0.001 0.000 0.212 72 G HA3 0.032 3.993 3.960 0.001 0.000 0.212 72 G C -1.260 173.563 174.900 -0.128 0.000 1.934 72 G CA 0.097 45.136 45.100 -0.102 0.000 0.861 72 G HN 0.133 nan 8.290 nan 0.000 0.629 73 P HA -0.002 nan 4.420 nan 0.000 0.218 73 P C 1.871 179.060 177.300 -0.185 0.000 1.149 73 P CA 0.996 64.003 63.100 -0.155 0.000 0.817 73 P CB 0.122 31.729 31.700 -0.154 0.000 0.785 74 I N 0.231 120.610 120.570 -0.318 0.000 2.162 74 I HA -0.190 3.981 4.170 0.001 0.000 0.238 74 I C 2.693 178.747 176.117 -0.106 0.000 1.076 74 I CA 1.377 62.547 61.300 -0.216 0.000 1.353 74 I CB -1.026 36.815 38.000 -0.265 0.000 1.063 74 I HN -0.106 nan 8.210 nan 0.000 0.408 75 A N 0.416 123.173 122.820 -0.105 0.000 1.892 75 A HA -0.279 4.041 4.320 0.001 0.000 0.218 75 A C 2.271 179.829 177.584 -0.043 0.000 1.188 75 A CA 1.741 53.742 52.037 -0.061 0.000 0.631 75 A CB -0.741 18.222 19.000 -0.061 0.000 0.822 75 A HN 0.482 nan 8.150 nan 0.000 0.447 76 Q N -0.868 118.903 119.800 -0.047 0.000 2.124 76 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 76 Q C 2.419 178.411 176.000 -0.013 0.000 0.977 76 Q CA 1.511 57.298 55.803 -0.027 0.000 0.850 76 Q CB -0.455 28.268 28.738 -0.024 0.000 0.901 76 Q HN 0.709 nan 8.270 nan 0.000 0.429 77 A N 0.709 123.522 122.820 -0.012 0.000 1.929 77 A HA -0.067 4.253 4.320 0.001 0.000 0.216 77 A C 2.071 179.658 177.584 0.006 0.000 1.176 77 A CA 0.862 52.903 52.037 0.007 0.000 0.628 77 A CB -0.376 18.639 19.000 0.025 0.000 0.816 77 A HN 0.265 nan 8.150 nan 0.000 0.444 78 L N -0.447 120.775 121.223 -0.002 0.000 2.375 78 L HA 0.197 4.538 4.340 0.001 0.000 0.215 78 L C 0.297 177.170 176.870 0.004 0.000 1.108 78 L CA -0.255 54.587 54.840 0.003 0.000 0.830 78 L CB -0.291 41.769 42.059 0.001 0.000 0.959 78 L HN 0.237 nan 8.230 nan 0.000 0.457 79 I N 1.059 121.629 120.570 -0.000 0.000 2.906 79 I HA -0.140 4.031 4.170 0.001 0.000 0.301 79 I C 1.463 177.584 176.117 0.006 0.000 1.221 79 I CA 1.322 62.624 61.300 0.003 0.000 1.435 79 I CB 0.192 38.190 38.000 -0.005 0.000 1.345 79 I HN 0.409 nan 8.210 nan 0.000 0.558 80 G N 4.357 113.163 108.800 0.010 0.000 2.217 80 G HA2 -0.213 3.748 3.960 0.001 0.000 0.246 80 G HA3 -0.213 3.748 3.960 0.001 0.000 0.246 80 G C 0.344 175.251 174.900 0.011 0.000 0.990 80 G CA -0.390 44.716 45.100 0.011 0.000 0.627 80 G HN 0.469 nan 8.290 nan 0.000 0.522 81 K N 0.969 121.376 120.400 0.011 0.000 2.107 81 K HA 0.452 4.772 4.320 0.001 0.000 0.251 81 K C -0.420 176.186 176.600 0.010 0.000 1.012 81 K CA -0.739 55.554 56.287 0.010 0.000 0.920 81 K CB 0.778 33.284 32.500 0.011 0.000 1.033 81 K HN 0.198 nan 8.250 nan 0.000 0.478 82 D N 0.684 121.089 120.400 0.007 0.000 2.339 82 D HA 0.198 4.838 4.640 0.001 0.000 0.241 82 D C 0.590 176.891 176.300 0.002 0.000 1.183 82 D CA -0.171 53.830 54.000 0.002 0.000 0.859 82 D CB 1.095 41.895 40.800 0.000 0.000 1.067 82 D HN 0.464 nan 8.370 nan 0.000 0.484 83 A N 4.846 127.662 122.820 -0.007 0.000 2.067 83 A HA -0.139 4.182 4.320 0.001 0.000 0.219 83 A C 1.918 179.503 177.584 0.002 0.000 1.158 83 A CA 0.997 53.029 52.037 -0.007 0.000 0.661 83 A CB -0.222 18.763 19.000 -0.024 0.000 0.801 83 A HN 0.639 nan 8.150 nan 0.000 0.452 84 K N -0.118 120.274 120.400 -0.013 0.000 2.209 84 K HA -0.137 4.183 4.320 0.001 0.000 0.204 84 K C 0.223 176.863 176.600 0.067 0.000 1.048 84 K CA 1.030 57.334 56.287 0.028 0.000 0.940 84 K CB -0.119 32.379 32.500 -0.003 0.000 0.729 84 K HN 0.353 nan 8.250 nan 0.000 0.451 85 D N 1.218 121.638 120.400 0.034 0.000 2.551 85 D HA -0.033 4.607 4.640 0.001 0.000 0.223 85 D C 0.964 177.281 176.300 0.029 0.000 1.144 85 D CA 0.104 54.120 54.000 0.027 0.000 1.025 85 D CB 0.689 41.498 40.800 0.015 0.000 1.085 85 D HN -0.022 nan 8.370 nan 0.000 0.506 86 Q N 2.723 122.547 119.800 0.039 0.000 2.061 86 Q HA -0.152 4.188 4.340 0.001 0.000 0.204 86 Q C 1.780 177.789 176.000 0.015 0.000 0.984 86 Q CA 2.132 57.955 55.803 0.034 0.000 0.846 86 Q CB -0.243 28.511 28.738 0.026 0.000 0.902 86 Q HN 0.457 nan 8.270 nan 0.000 0.421 87 A N -0.240 122.583 122.820 0.006 0.000 1.902 87 A HA -0.069 4.252 4.320 0.001 0.000 0.217 87 A C 2.310 179.897 177.584 0.006 0.000 1.181 87 A CA 1.698 53.736 52.037 0.002 0.000 0.623 87 A CB -1.484 17.513 19.000 -0.004 0.000 0.818 87 A HN 0.567 nan 8.150 nan 0.000 0.443 88 G N 0.216 109.021 108.800 0.008 0.000 2.476 88 G HA2 -0.217 3.744 3.960 0.001 0.000 0.218 88 G HA3 -0.217 3.744 3.960 0.001 0.000 0.218 88 G C 1.410 176.318 174.900 0.014 0.000 1.164 88 G CA 1.243 46.349 45.100 0.010 0.000 0.768 88 G HN 0.369 nan 8.290 nan 0.000 0.560 89 I N 1.550 122.129 120.570 0.016 0.000 2.179 89 I HA -0.090 4.081 4.170 0.001 0.000 0.242 89 I C 2.284 178.412 176.117 0.020 0.000 1.088 89 I CA 1.216 62.526 61.300 0.018 0.000 1.357 89 I CB -0.985 37.026 38.000 0.018 0.000 1.051 89 I HN 0.106 nan 8.210 nan 0.000 0.409 90 D N 0.817 121.226 120.400 0.016 0.000 2.117 90 D HA -0.212 4.429 4.640 0.001 0.000 0.197 90 D C 2.163 178.475 176.300 0.020 0.000 0.987 90 D CA 1.181 55.191 54.000 0.016 0.000 0.829 90 D CB -0.171 40.634 40.800 0.009 0.000 0.961 90 D HN 0.322 nan 8.370 nan 0.000 0.460 91 K N 0.610 121.019 120.400 0.015 0.000 2.063 91 K HA -0.123 4.197 4.320 0.001 0.000 0.208 91 K C 2.271 178.885 176.600 0.023 0.000 1.048 91 K CA 0.830 57.125 56.287 0.014 0.000 0.928 91 K CB -0.191 32.314 32.500 0.009 0.000 0.713 91 K HN 0.074 nan 8.250 nan 0.000 0.442 92 I N 0.862 121.449 120.570 0.028 0.000 2.163 92 I HA -0.341 3.830 4.170 0.001 0.000 0.243 92 I C 2.509 178.665 176.117 0.066 0.000 1.085 92 I CA 1.491 62.815 61.300 0.039 0.000 1.347 92 I CB -0.159 37.862 38.000 0.035 0.000 1.044 92 I HN 0.296 nan 8.210 nan 0.000 0.408 93 M N -0.196 119.448 119.600 0.073 0.000 2.132 93 M HA -0.182 4.299 4.480 0.001 0.000 0.263 93 M C 2.384 178.755 176.300 0.119 0.000 1.065 93 M CA 1.890 57.266 55.300 0.128 0.000 1.122 93 M CB -0.357 32.304 32.600 0.102 0.000 1.365 93 M HN 0.188 nan 8.290 nan 0.000 0.411 94 I N 0.341 120.944 120.570 0.056 0.000 2.226 94 I HA -0.297 3.874 4.170 0.001 0.000 0.245 94 I C 1.816 177.927 176.117 -0.009 0.000 1.100 94 I CA 1.161 62.471 61.300 0.017 0.000 1.374 94 I CB -0.471 37.533 38.000 0.007 0.000 1.057 94 I HN 0.239 nan 8.210 nan 0.000 0.413 95 D N 0.588 120.991 120.400 0.006 0.000 2.117 95 D HA -0.141 4.500 4.640 0.001 0.000 0.198 95 D C 2.241 178.533 176.300 -0.013 0.000 0.982 95 D CA 1.030 55.027 54.000 -0.005 0.000 0.828 95 D CB -0.205 40.600 40.800 0.008 0.000 0.967 95 D HN 0.247 nan 8.370 nan 0.000 0.464 96 L N 0.844 122.088 121.223 0.034 0.000 2.056 96 L HA -0.147 4.194 4.340 0.001 0.000 0.207 96 L C 2.099 178.877 176.870 -0.153 0.000 1.078 96 L CA 1.441 56.323 54.840 0.069 0.000 0.749 96 L CB -0.211 42.022 42.059 0.289 0.000 0.901 96 L HN 0.058 nan 8.230 nan 0.000 0.433 97 D N -0.455 119.764 120.400 -0.302 0.000 2.117 97 D HA -0.187 4.454 4.640 0.001 0.000 0.197 97 D C 1.556 177.618 176.300 -0.396 0.000 0.987 97 D CA 1.668 55.229 54.000 -0.732 0.000 0.829 97 D CB 0.214 40.747 40.800 -0.444 0.000 0.961 97 D HN 0.503 nan 8.370 nan 0.000 0.460 98 G N 0.229 108.906 108.800 -0.205 0.000 2.212 98 G HA2 -0.291 3.669 3.960 0.001 0.000 0.266 98 G HA3 -0.291 3.669 3.960 0.001 0.000 0.266 98 G C 0.658 175.492 174.900 -0.110 0.000 0.978 98 G CA 1.309 46.329 45.100 -0.132 0.000 0.632 98 G HN 0.748 nan 8.290 nan 0.000 0.537 99 T N -2.749 111.729 114.554 -0.126 0.000 2.912 99 T HA 0.670 5.020 4.350 0.001 0.000 0.280 99 T C 0.852 175.515 174.700 -0.061 0.000 0.989 99 T CA 0.346 62.393 62.100 -0.088 0.000 0.995 99 T CB 2.194 71.007 68.868 -0.092 0.000 1.077 99 T HN 0.104 nan 8.240 nan 0.000 0.531 100 E N 0.101 120.276 120.200 -0.043 0.000 2.481 100 E HA -0.009 4.342 4.350 0.001 0.000 0.195 100 E C 0.912 177.499 176.600 -0.022 0.000 1.047 100 E CA 0.460 56.843 56.400 -0.029 0.000 0.867 100 E CB -0.081 29.606 29.700 -0.021 0.000 0.858 100 E HN 0.866 nan 8.360 nan 0.000 0.513 101 N N -0.664 118.020 118.700 -0.026 0.000 2.305 101 N HA 0.103 4.844 4.740 0.001 0.000 0.248 101 N C -0.568 174.933 175.510 -0.016 0.000 1.290 101 N CA -0.329 52.713 53.050 -0.014 0.000 0.873 101 N CB 0.387 38.870 38.487 -0.007 0.000 1.261 101 N HN -0.130 nan 8.380 nan 0.000 0.504 102 K N 0.277 120.658 120.400 -0.031 0.000 3.016 102 K HA -0.190 4.131 4.320 0.001 0.000 0.262 102 K C 0.549 177.132 176.600 -0.028 0.000 1.043 102 K CA 0.907 57.175 56.287 -0.032 0.000 0.761 102 K CB -1.845 30.656 32.500 0.003 0.000 1.230 102 K HN 0.594 nan 8.250 nan 0.000 0.485 103 S N -0.463 115.211 115.700 -0.043 0.000 2.603 103 S HA -0.050 4.421 4.470 0.001 0.000 0.220 103 S C 1.597 176.174 174.600 -0.039 0.000 0.967 103 S CA 0.690 58.874 58.200 -0.026 0.000 0.920 103 S CB 0.353 63.539 63.200 -0.023 0.000 0.773 103 S HN 0.482 nan 8.310 nan 0.000 0.529 104 K N 0.489 120.822 120.400 -0.111 0.000 2.044 104 K HA 0.106 4.427 4.320 0.001 0.000 0.204 104 K C 1.080 177.684 176.600 0.008 0.000 1.045 104 K CA 1.099 57.300 56.287 -0.143 0.000 0.951 104 K CB -0.179 32.111 32.500 -0.350 0.000 0.738 104 K HN 0.324 nan 8.250 nan 0.000 0.443 105 F N 0.403 120.349 119.950 -0.007 0.000 2.530 105 F HA 0.337 4.865 4.527 0.001 0.000 0.292 105 F C 0.889 176.681 175.800 -0.013 0.000 1.109 105 F CA 0.496 58.490 58.000 -0.010 0.000 1.450 105 F CB 0.122 39.115 39.000 -0.012 0.000 1.114 105 F HN 0.278 nan 8.300 nan 0.000 0.560 106 G N -0.170 108.723 108.800 0.154 0.000 2.911 106 G HA2 0.182 4.143 3.960 0.001 0.000 0.686 106 G HA3 0.182 4.143 3.960 0.001 0.000 0.686 106 G C 0.638 175.578 174.900 0.065 0.000 1.136 106 G CA -0.537 44.611 45.100 0.080 0.000 0.764 106 G HN 0.432 nan 8.290 nan 0.000 0.626 107 A N 1.786 124.626 122.820 0.032 0.000 2.070 107 A HA -0.052 4.269 4.320 0.001 0.000 0.220 107 A C 2.296 179.876 177.584 -0.006 0.000 1.159 107 A CA 2.274 54.320 52.037 0.015 0.000 0.656 107 A CB -0.421 18.586 19.000 0.011 0.000 0.800 107 A HN 1.523 nan 8.150 nan 0.000 0.453 108 N N 1.080 119.778 118.700 -0.002 0.000 2.171 108 N HA -0.015 4.725 4.740 0.001 0.000 0.184 108 N C 1.672 177.167 175.510 -0.026 0.000 1.021 108 N CA 1.766 54.802 53.050 -0.023 0.000 0.854 108 N CB -0.980 37.495 38.487 -0.020 0.000 0.994 108 N HN 0.328 nan 8.380 nan 0.000 0.426 109 A N 1.448 124.268 122.820 -0.001 0.000 1.858 109 A HA 0.033 4.354 4.320 0.001 0.000 0.216 109 A C 2.436 180.014 177.584 -0.011 0.000 1.190 109 A CA 1.206 53.237 52.037 -0.009 0.000 0.617 109 A CB -0.819 18.188 19.000 0.011 0.000 0.827 109 A HN 0.277 nan 8.150 nan 0.000 0.443 110 I N -0.975 119.608 120.570 0.021 0.000 2.252 110 I HA -0.192 3.979 4.170 0.001 0.000 0.245 110 I C 2.435 178.531 176.117 -0.034 0.000 1.102 110 I CA 1.089 62.402 61.300 0.021 0.000 1.385 110 I CB -0.220 37.817 38.000 0.063 0.000 1.064 110 I HN 0.385 nan 8.210 nan 0.000 0.414 111 L N 1.160 122.341 121.223 -0.070 0.000 2.056 111 L HA -0.124 4.217 4.340 0.001 0.000 0.207 111 L C 2.580 179.354 176.870 -0.161 0.000 1.078 111 L CA 2.055 56.801 54.840 -0.155 0.000 0.749 111 L CB -0.692 41.227 42.059 -0.233 0.000 0.901 111 L HN 0.176 nan 8.230 nan 0.000 0.433 112 A N -1.068 121.683 122.820 -0.114 0.000 1.908 112 A HA -0.171 4.150 4.320 0.001 0.000 0.218 112 A C 2.245 179.788 177.584 -0.068 0.000 1.181 112 A CA 2.169 54.151 52.037 -0.091 0.000 0.627 112 A CB -1.143 17.819 19.000 -0.063 0.000 0.818 112 A HN 0.317 nan 8.150 nan 0.000 0.445 113 V N -0.615 119.267 119.914 -0.054 0.000 2.358 113 V HA -0.190 3.930 4.120 0.001 0.000 0.246 113 V C 2.773 178.847 176.094 -0.033 0.000 1.047 113 V CA 2.192 64.471 62.300 -0.036 0.000 1.035 113 V CB -0.767 31.037 31.823 -0.031 0.000 0.658 113 V HN 0.656 nan 8.190 nan 0.000 0.452 114 S N -0.239 115.434 115.700 -0.046 0.000 2.359 114 S HA -0.154 4.317 4.470 0.001 0.000 0.224 114 S C 1.904 176.484 174.600 -0.033 0.000 1.035 114 S CA 1.779 59.957 58.200 -0.037 0.000 1.018 114 S CB -0.281 62.886 63.200 -0.056 0.000 0.876 114 S HN 0.518 nan 8.310 nan 0.000 0.448 115 L N 0.835 122.018 121.223 -0.067 0.000 2.072 115 L HA 0.035 4.375 4.340 0.001 0.000 0.205 115 L C 2.976 179.839 176.870 -0.012 0.000 1.079 115 L CA 1.067 55.881 54.840 -0.044 0.000 0.752 115 L CB -0.802 41.199 42.059 -0.097 0.000 0.906 115 L HN 0.376 nan 8.230 nan 0.000 0.436 116 A N 0.762 123.568 122.820 -0.023 0.000 1.908 116 A HA -0.294 4.027 4.320 0.001 0.000 0.218 116 A C 2.047 179.625 177.584 -0.011 0.000 1.181 116 A CA 2.374 54.401 52.037 -0.016 0.000 0.627 116 A CB -0.899 18.091 19.000 -0.016 0.000 0.818 116 A HN 0.515 nan 8.150 nan 0.000 0.445 117 N N 0.068 118.766 118.700 -0.004 0.000 2.069 117 N HA -0.110 4.631 4.740 0.001 0.000 0.191 117 N C 1.742 177.258 175.510 0.010 0.000 1.031 117 N CA 2.102 55.154 53.050 0.003 0.000 0.852 117 N CB -0.352 38.141 38.487 0.011 0.000 1.018 117 N HN 0.365 nan 8.380 nan 0.000 0.423 118 A N 0.315 123.161 122.820 0.044 0.000 1.933 118 A HA -0.145 4.175 4.320 0.001 0.000 0.218 118 A C 2.086 179.706 177.584 0.059 0.000 1.175 118 A CA 1.481 53.591 52.037 0.123 0.000 0.628 118 A CB -0.461 18.626 19.000 0.146 0.000 0.814 118 A HN 0.391 nan 8.150 nan 0.000 0.444 119 K N -0.289 120.121 120.400 0.017 0.000 2.057 119 K HA -0.010 4.310 4.320 0.001 0.000 0.206 119 K C 2.347 178.902 176.600 -0.075 0.000 1.050 119 K CA 1.057 57.331 56.287 -0.021 0.000 0.935 119 K CB -0.342 32.152 32.500 -0.009 0.000 0.715 119 K HN 0.423 nan 8.250 nan 0.000 0.439 120 A N 1.695 124.475 122.820 -0.067 0.000 1.883 120 A HA -0.174 4.146 4.320 0.001 0.000 0.217 120 A C 2.405 179.886 177.584 -0.172 0.000 1.186 120 A CA 2.040 54.033 52.037 -0.074 0.000 0.624 120 A CB -0.817 18.162 19.000 -0.035 0.000 0.822 120 A HN 0.345 nan 8.150 nan 0.000 0.444 121 A N -0.259 122.425 122.820 -0.227 0.000 1.902 121 A HA 0.176 4.496 4.320 0.001 0.000 0.217 121 A C 2.526 179.760 177.584 -0.582 0.000 1.181 121 A CA 2.113 53.920 52.037 -0.383 0.000 0.623 121 A CB -1.078 17.709 19.000 -0.355 0.000 0.818 121 A HN 1.094 nan 8.150 nan 0.000 0.443 122 A N 0.068 122.517 122.820 -0.619 0.000 1.865 122 A HA 0.067 4.388 4.320 0.001 0.000 0.217 122 A C 2.548 179.945 177.584 -0.312 0.000 1.191 122 A CA 2.485 54.238 52.037 -0.473 0.000 0.623 122 A CB -1.194 17.669 19.000 -0.227 0.000 0.826 122 A HN 1.145 nan 8.150 nan 0.000 0.444 123 A N -0.256 122.423 122.820 -0.235 0.000 1.908 123 A HA 0.114 4.435 4.320 0.001 0.000 0.218 123 A C 2.500 179.846 177.584 -0.397 0.000 1.181 123 A CA 2.270 54.222 52.037 -0.143 0.000 0.627 123 A CB -1.080 17.942 19.000 0.037 0.000 0.818 123 A HN 1.213 nan 8.150 nan 0.000 0.445 124 A N -0.453 121.882 122.820 -0.810 0.000 2.024 124 A HA -0.143 4.177 4.320 0.001 0.000 0.220 124 A C 1.924 179.075 177.584 -0.722 0.000 1.164 124 A CA 1.798 52.970 52.037 -1.442 0.000 0.643 124 A CB -0.339 18.047 19.000 -1.024 0.000 0.806 124 A HN 0.555 nan 8.150 nan 0.000 0.451 125 K N -1.204 118.932 120.400 -0.440 0.000 2.387 125 K HA 0.283 4.604 4.320 0.001 0.000 0.198 125 K C 0.870 177.371 176.600 -0.165 0.000 1.022 125 K CA 0.383 56.517 56.287 -0.255 0.000 1.128 125 K CB 0.050 32.424 32.500 -0.211 0.000 0.853 125 K HN 0.546 nan 8.250 nan 0.000 0.523 126 G N 2.912 111.617 108.800 -0.159 0.000 2.305 126 G HA2 -0.298 3.663 3.960 0.001 0.000 0.287 126 G HA3 -0.298 3.663 3.960 0.001 0.000 0.287 126 G C -0.037 174.820 174.900 -0.073 0.000 1.036 126 G CA 1.096 46.156 45.100 -0.067 0.000 0.887 126 G HN 0.415 nan 8.290 nan 0.000 0.505 127 M N -2.149 117.383 119.600 -0.113 0.000 2.572 127 M HA 0.794 5.274 4.480 0.001 0.000 0.299 127 M C -2.855 173.332 176.300 -0.188 0.000 1.205 127 M CA -2.688 52.531 55.300 -0.135 0.000 0.876 127 M CB 2.146 34.678 32.600 -0.113 0.000 1.728 127 M HN -0.110 nan 8.290 nan 0.000 0.458 128 P HA 0.058 nan 4.420 nan 0.000 0.270 128 P C 0.548 177.621 177.300 -0.379 0.000 1.223 128 P CA -0.473 62.403 63.100 -0.374 0.000 0.785 128 P CB 0.607 31.901 31.700 -0.677 0.000 0.923 129 L N 2.913 124.018 121.223 -0.197 0.000 2.013 129 L HA -0.249 4.092 4.340 0.001 0.000 0.212 129 L C 2.493 179.338 176.870 -0.042 0.000 1.073 129 L CA 2.054 56.865 54.840 -0.048 0.000 0.753 129 L CB -1.880 40.202 42.059 0.038 0.000 0.890 129 L HN 0.482 nan 8.230 nan 0.000 0.432 130 Y N -0.974 119.350 120.300 0.040 0.000 2.207 130 Y HA -0.198 4.353 4.550 0.001 0.000 0.287 130 Y C 2.398 178.366 175.900 0.114 0.000 1.156 130 Y CA 1.535 59.659 58.100 0.040 0.000 1.182 130 Y CB -1.257 37.174 38.460 -0.048 0.000 0.979 130 Y HN 0.444 nan 8.280 nan 0.000 0.521 131 E N -0.307 119.679 120.200 -0.356 0.000 2.072 131 E HA -0.273 4.078 4.350 0.001 0.000 0.190 131 E C 2.114 178.778 176.600 0.107 0.000 0.982 131 E CA 1.111 57.522 56.400 0.018 0.000 0.803 131 E CB -0.346 29.242 29.700 -0.186 0.000 0.755 131 E HN 0.669 nan 8.360 nan 0.000 0.453 132 H N 0.662 119.690 119.070 -0.071 0.000 2.352 132 H HA -0.085 4.472 4.556 0.001 0.000 0.299 132 H C 1.929 177.266 175.328 0.014 0.000 1.097 132 H CA 1.964 57.991 56.048 -0.036 0.000 1.311 132 H CB -0.226 29.495 29.762 -0.069 0.000 1.377 132 H HN 0.195 nan 8.280 nan 0.000 0.504 133 I N -0.002 120.536 120.570 -0.054 0.000 2.226 133 I HA -0.281 3.890 4.170 0.001 0.000 0.245 133 I C 2.691 178.791 176.117 -0.029 0.000 1.100 133 I CA 1.054 62.312 61.300 -0.071 0.000 1.374 133 I CB -0.517 37.513 38.000 0.051 0.000 1.057 133 I HN 0.433 nan 8.210 nan 0.000 0.413 134 A N 0.522 123.389 122.820 0.078 0.000 1.908 134 A HA -0.251 4.070 4.320 0.001 0.000 0.218 134 A C 2.186 179.755 177.584 -0.025 0.000 1.181 134 A CA 1.853 53.918 52.037 0.046 0.000 0.627 134 A CB -0.629 18.427 19.000 0.094 0.000 0.818 134 A HN 0.469 nan 8.150 nan 0.000 0.445 135 E N -0.123 120.062 120.200 -0.025 0.000 2.051 135 E HA -0.178 4.172 4.350 0.001 0.000 0.192 135 E C 1.988 178.533 176.600 -0.091 0.000 0.991 135 E CA 1.290 57.663 56.400 -0.045 0.000 0.799 135 E CB -0.393 29.307 29.700 -0.000 0.000 0.748 135 E HN 0.634 nan 8.360 nan 0.000 0.449 136 L N 1.269 122.381 121.223 -0.186 0.000 2.081 136 L HA -0.221 4.120 4.340 0.001 0.000 0.212 136 L C 2.373 179.186 176.870 -0.096 0.000 1.080 136 L CA 0.980 55.716 54.840 -0.174 0.000 0.754 136 L CB -0.539 41.358 42.059 -0.270 0.000 0.893 136 L HN 0.235 nan 8.230 nan 0.000 0.433 137 N N 0.021 118.674 118.700 -0.079 0.000 2.512 137 N HA -0.117 4.623 4.740 0.001 0.000 0.183 137 N C 1.265 176.746 175.510 -0.047 0.000 1.073 137 N CA 0.676 53.696 53.050 -0.051 0.000 0.911 137 N CB 0.180 38.646 38.487 -0.036 0.000 0.964 137 N HN 0.454 nan 8.380 nan 0.000 0.447 138 G N 0.515 109.285 108.800 -0.050 0.000 2.153 138 G HA2 -0.254 3.706 3.960 0.001 0.000 0.252 138 G HA3 -0.254 3.706 3.960 0.001 0.000 0.252 138 G C 0.285 175.155 174.900 -0.050 0.000 0.994 138 G CA 0.861 45.935 45.100 -0.044 0.000 0.698 138 G HN 0.501 nan 8.290 nan 0.000 0.521 139 T N -1.078 113.440 114.554 -0.061 0.000 3.532 139 T HA 0.591 4.942 4.350 0.001 0.000 0.241 139 T C -2.144 172.484 174.700 -0.119 0.000 1.238 139 T CA -1.164 60.886 62.100 -0.082 0.000 1.405 139 T CB 2.241 71.061 68.868 -0.080 0.000 0.971 139 T HN 0.259 nan 8.240 nan 0.000 0.640 140 P HA 0.294 nan 4.420 nan 0.000 0.268 140 P C 1.183 178.370 177.300 -0.188 0.000 1.204 140 P CA 0.790 63.830 63.100 -0.100 0.000 0.768 140 P CB 0.635 32.309 31.700 -0.043 0.000 0.842 141 G N 1.831 110.447 108.800 -0.307 0.000 2.189 141 G HA2 -0.295 3.666 3.960 0.001 0.000 0.267 141 G HA3 -0.295 3.666 3.960 0.001 0.000 0.267 141 G C 0.227 174.655 174.900 -0.786 0.000 0.975 141 G CA 0.531 45.351 45.100 -0.467 0.000 0.644 141 G HN 0.699 nan 8.290 nan 0.000 0.537 142 K N 0.517 120.469 120.400 -0.746 0.000 2.264 142 K HA 0.653 4.974 4.320 0.001 0.000 0.277 142 K C -0.586 175.677 176.600 -0.560 0.000 1.067 142 K CA -0.629 55.357 56.287 -0.501 0.000 0.900 142 K CB 0.162 32.515 32.500 -0.245 0.000 1.124 142 K HN 0.246 nan 8.250 nan 0.000 0.469 143 Y N 0.551 120.860 120.300 0.014 0.000 2.605 143 Y HA 0.555 5.106 4.550 0.001 0.000 0.343 143 Y C -0.070 175.819 175.900 -0.018 0.000 1.036 143 Y CA -1.045 57.056 58.100 0.001 0.000 1.065 143 Y CB 2.276 40.730 38.460 -0.009 0.000 1.288 143 Y HN 0.607 nan 8.280 nan 0.000 0.481 144 S N 1.084 116.870 115.700 0.143 0.000 2.579 144 S HA 0.714 5.185 4.470 0.001 0.000 0.272 144 S C -1.414 173.212 174.600 0.043 0.000 1.141 144 S CA -1.078 57.161 58.200 0.065 0.000 0.843 144 S CB 1.587 64.794 63.200 0.011 0.000 1.122 144 S HN 0.412 nan 8.310 nan 0.000 0.468 145 M N 2.886 122.519 119.600 0.055 0.000 2.144 145 M HA 0.455 4.936 4.480 0.001 0.000 0.356 145 M C -2.508 173.842 176.300 0.083 0.000 1.217 145 M CA -2.695 52.657 55.300 0.087 0.000 1.087 145 M CB 0.401 33.103 32.600 0.170 0.000 1.609 145 M HN 0.525 nan 8.290 nan 0.000 0.467 146 P HA 0.193 nan 4.420 nan 0.000 0.275 146 P C -0.551 176.788 177.300 0.065 0.000 1.228 146 P CA -0.413 62.694 63.100 0.011 0.000 0.786 146 P CB 0.776 32.479 31.700 0.004 0.000 0.927 147 V N 5.112 124.987 119.914 -0.064 0.000 2.427 147 V HA 0.162 4.283 4.120 0.001 0.000 0.268 147 V C -1.678 174.452 176.094 0.060 0.000 1.046 147 V CA -1.360 60.929 62.300 -0.017 0.000 0.970 147 V CB 0.389 32.104 31.823 -0.181 0.000 1.001 147 V HN 0.583 nan 8.190 nan 0.000 0.476 148 P HA 0.308 nan 4.420 nan 0.000 0.285 148 P C -0.726 176.613 177.300 0.065 0.000 1.259 148 P CA -0.563 62.608 63.100 0.118 0.000 0.794 148 P CB 1.031 32.868 31.700 0.228 0.000 0.940 149 M N 2.430 122.050 119.600 0.034 0.000 2.061 149 M HA 0.535 5.016 4.480 0.001 0.000 0.346 149 M C -0.451 175.869 176.300 0.034 0.000 1.112 149 M CA -0.260 55.055 55.300 0.025 0.000 1.021 149 M CB 0.763 33.367 32.600 0.007 0.000 1.530 149 M HN 0.087 nan 8.290 nan 0.000 0.437 150 M N 3.035 122.663 119.600 0.046 0.000 2.101 150 M HA 0.327 4.808 4.480 0.001 0.000 0.340 150 M C -0.372 175.969 176.300 0.069 0.000 1.057 150 M CA -0.459 54.876 55.300 0.059 0.000 0.984 150 M CB 1.345 33.944 32.600 -0.001 0.000 1.560 150 M HN 0.792 nan 8.290 nan 0.000 0.435 151 N N 1.881 120.631 118.700 0.084 0.000 2.292 151 N HA -0.044 4.697 4.740 0.001 0.000 0.258 151 N C -0.005 175.576 175.510 0.119 0.000 1.261 151 N CA 0.625 53.742 53.050 0.112 0.000 0.845 151 N CB 0.637 39.201 38.487 0.128 0.000 1.064 151 N HN 0.723 nan 8.380 nan 0.000 0.471 152 I N 3.002 123.672 120.570 0.165 0.000 4.547 152 I HA 0.364 4.535 4.170 0.001 0.000 0.303 152 I C -0.890 175.379 176.117 0.254 0.000 1.188 152 I CA 0.160 61.586 61.300 0.211 0.000 1.320 152 I CB 0.560 38.686 38.000 0.210 0.000 1.495 152 I HN 0.483 nan 8.210 nan 0.000 0.462 153 I N 1.558 122.286 120.570 0.264 0.000 2.533 153 I HA 0.326 4.496 4.170 0.001 0.000 0.290 153 I C -1.153 175.133 176.117 0.280 0.000 1.056 153 I CA -0.462 61.010 61.300 0.287 0.000 1.057 153 I CB 1.426 39.600 38.000 0.290 0.000 1.240 153 I HN 0.092 nan 8.210 nan 0.000 0.423 154 N N 2.961 121.803 118.700 0.236 0.000 2.405 154 N HA 0.786 5.527 4.740 0.001 0.000 0.299 154 N C 0.139 175.765 175.510 0.194 0.000 1.075 154 N CA -0.399 52.774 53.050 0.206 0.000 0.884 154 N CB 2.527 41.133 38.487 0.199 0.000 1.194 154 N HN 0.823 nan 8.380 nan 0.000 0.491 155 G N -0.827 108.067 108.800 0.157 0.000 3.166 155 G HA2 0.681 4.642 3.960 0.001 0.000 0.267 155 G HA3 0.681 4.642 3.960 0.001 0.000 0.267 155 G C 0.232 175.191 174.900 0.099 0.000 1.256 155 G CA -0.223 44.959 45.100 0.137 0.000 0.859 155 G HN 0.768 nan 8.290 nan 0.000 0.590 156 G N -0.228 108.629 108.800 0.096 0.000 2.614 156 G HA2 -0.294 3.667 3.960 0.001 0.000 0.303 156 G HA3 -0.294 3.667 3.960 0.001 0.000 0.303 156 G C 0.961 175.904 174.900 0.070 0.000 1.270 156 G CA 0.851 46.000 45.100 0.083 0.000 0.988 156 G HN 0.695 nan 8.290 nan 0.000 0.551 157 E N 0.859 121.071 120.200 0.021 0.000 2.472 157 E HA -0.053 4.298 4.350 0.001 0.000 0.200 157 E C 1.703 178.437 176.600 0.223 0.000 1.046 157 E CA 1.123 57.567 56.400 0.073 0.000 0.871 157 E CB -0.234 29.486 29.700 0.034 0.000 0.806 157 E HN 0.769 nan 8.360 nan 0.000 0.533 158 H N -1.065 118.040 119.070 0.057 0.000 2.505 158 H HA 0.467 5.024 4.556 0.001 0.000 0.289 158 H C 0.376 175.743 175.328 0.065 0.000 1.052 158 H CA -0.209 55.872 56.048 0.054 0.000 1.156 158 H CB 0.706 30.497 29.762 0.049 0.000 1.507 158 H HN 0.017 nan 8.280 nan 0.000 0.548 159 A N 0.522 123.449 122.820 0.177 0.000 2.581 159 A HA 0.307 4.628 4.320 0.001 0.000 0.290 159 A C -1.589 176.058 177.584 0.106 0.000 1.119 159 A CA -0.778 51.339 52.037 0.134 0.000 0.670 159 A CB 1.492 20.575 19.000 0.138 0.000 1.280 159 A HN 0.181 nan 8.150 nan 0.000 0.425 160 D N 0.350 120.804 120.400 0.091 0.000 2.517 160 D HA 0.460 5.101 4.640 0.001 0.000 0.301 160 D C -0.501 175.842 176.300 0.072 0.000 1.202 160 D CA -0.080 53.965 54.000 0.075 0.000 0.910 160 D CB -0.098 40.740 40.800 0.063 0.000 1.021 160 D HN 0.672 nan 8.370 nan 0.000 0.499 161 N N 0.156 118.903 118.700 0.079 0.000 3.204 161 N HA 0.291 5.032 4.740 0.001 0.000 0.285 161 N C -0.757 174.798 175.510 0.075 0.000 1.536 161 N CA -0.834 52.261 53.050 0.076 0.000 0.832 161 N CB 0.282 38.822 38.487 0.088 0.000 1.645 161 N HN -0.104 nan 8.380 nan 0.000 0.586 162 N N -0.954 117.789 118.700 0.072 0.000 2.558 162 N HA 0.273 5.014 4.740 0.001 0.000 0.281 162 N C -1.582 173.980 175.510 0.086 0.000 1.219 162 N CA -0.247 52.844 53.050 0.069 0.000 0.942 162 N CB -0.061 38.460 38.487 0.055 0.000 1.241 162 N HN 0.389 nan 8.380 nan 0.000 0.511 163 V N 0.660 120.639 119.914 0.108 0.000 2.370 163 V HA 0.211 4.332 4.120 0.001 0.000 0.279 163 V C 0.648 176.816 176.094 0.123 0.000 1.029 163 V CA -0.672 61.715 62.300 0.144 0.000 0.870 163 V CB 1.660 33.604 31.823 0.200 0.000 0.984 163 V HN 0.253 nan 8.190 nan 0.000 0.451 164 D N 2.663 123.122 120.400 0.098 0.000 2.162 164 D HA 0.007 4.648 4.640 0.001 0.000 0.203 164 D C 0.884 177.278 176.300 0.156 0.000 0.967 164 D CA 0.867 54.905 54.000 0.064 0.000 0.840 164 D CB 0.263 40.963 40.800 -0.167 0.000 0.972 164 D HN 0.301 nan 8.370 nan 0.000 0.482 165 I N 2.158 122.787 120.570 0.099 0.000 2.668 165 I HA -0.081 4.090 4.170 0.001 0.000 0.285 165 I C 1.806 177.884 176.117 -0.064 0.000 1.168 165 I CA 0.439 61.715 61.300 -0.040 0.000 1.424 165 I CB 0.669 38.397 38.000 -0.453 0.000 1.377 165 I HN 0.030 nan 8.210 nan 0.000 0.560 166 Q N 5.558 125.315 119.800 -0.072 0.000 2.119 166 Q HA -0.100 4.240 4.340 0.001 0.000 0.201 166 Q C -0.077 175.888 176.000 -0.058 0.000 0.972 166 Q CA 1.259 57.004 55.803 -0.097 0.000 0.847 166 Q CB 0.503 29.122 28.738 -0.198 0.000 0.903 166 Q HN 0.810 nan 8.270 nan 0.000 0.433 167 E N -1.504 118.620 120.200 -0.126 0.000 2.372 167 E HA 0.351 4.701 4.350 0.001 0.000 0.279 167 E C -1.479 174.980 176.600 -0.235 0.000 0.946 167 E CA -0.805 55.555 56.400 -0.067 0.000 0.769 167 E CB 0.728 30.466 29.700 0.062 0.000 1.230 167 E HN -0.037 nan 8.360 nan 0.000 0.442 168 F N 1.539 121.528 119.950 0.066 0.000 2.443 168 F HA 0.547 5.075 4.527 0.001 0.000 0.335 168 F C 0.163 175.992 175.800 0.049 0.000 1.104 168 F CA -0.518 57.506 58.000 0.039 0.000 1.013 168 F CB 1.894 40.904 39.000 0.018 0.000 1.136 168 F HN 0.334 nan 8.300 nan 0.000 0.470 169 M N 4.589 124.321 119.600 0.219 0.000 2.591 169 M HA 0.587 5.068 4.480 0.001 0.000 0.306 169 M C -0.795 175.573 176.300 0.113 0.000 1.190 169 M CA -0.810 54.572 55.300 0.137 0.000 0.889 169 M CB 2.786 35.435 32.600 0.083 0.000 1.728 169 M HN 0.461 nan 8.290 nan 0.000 0.458 170 I N -0.682 119.936 120.570 0.080 0.000 2.577 170 I HA 0.568 4.738 4.170 0.001 0.000 0.305 170 I C -1.120 175.013 176.117 0.027 0.000 0.986 170 I CA -0.762 60.567 61.300 0.049 0.000 1.189 170 I CB 1.502 39.523 38.000 0.036 0.000 1.355 170 I HN 0.663 nan 8.210 nan 0.000 0.476 171 Q N 4.537 124.347 119.800 0.017 0.000 2.320 171 Q HA 0.388 4.729 4.340 0.001 0.000 0.268 171 Q C -2.511 173.491 176.000 0.004 0.000 1.023 171 Q CA -1.725 54.088 55.803 0.016 0.000 0.744 171 Q CB 2.266 31.014 28.738 0.018 0.000 1.246 171 Q HN 0.464 nan 8.270 nan 0.000 0.462 172 P HA -0.052 nan 4.420 nan 0.000 0.237 172 P C 0.875 178.219 177.300 0.074 0.000 1.788 172 P CA 0.053 63.127 63.100 -0.042 0.000 1.061 172 P CB -0.028 31.600 31.700 -0.120 0.000 1.967 173 V N -0.200 119.750 119.914 0.060 0.000 2.626 173 V HA -0.024 4.097 4.120 0.001 0.000 0.252 173 V C 2.057 178.219 176.094 0.114 0.000 1.067 173 V CA 1.996 64.349 62.300 0.087 0.000 1.081 173 V CB -1.701 30.136 31.823 0.024 0.000 0.686 173 V HN 0.322 nan 8.190 nan 0.000 0.468 174 G N 0.131 108.968 108.800 0.061 0.000 2.744 174 G HA2 0.311 4.272 3.960 0.001 0.000 0.211 174 G HA3 0.311 4.272 3.960 0.001 0.000 0.211 174 G C 0.765 175.702 174.900 0.061 0.000 1.143 174 G CA 0.423 45.558 45.100 0.059 0.000 0.788 174 G HN 0.944 nan 8.290 nan 0.000 0.534 175 A N 0.057 122.907 122.820 0.050 0.000 2.466 175 A HA 0.512 4.832 4.320 0.001 0.000 0.238 175 A C 1.326 178.916 177.584 0.011 0.000 1.074 175 A CA -0.063 51.939 52.037 -0.057 0.000 0.774 175 A CB 0.646 19.478 19.000 -0.280 0.000 1.015 175 A HN 0.076 nan 8.150 nan 0.000 0.498 176 K N 0.017 120.385 120.400 -0.053 0.000 2.356 176 K HA 0.109 4.430 4.320 0.001 0.000 0.195 176 K C 0.603 177.186 176.600 -0.028 0.000 1.037 176 K CA 1.304 57.606 56.287 0.025 0.000 1.014 176 K CB -0.066 32.443 32.500 0.015 0.000 0.815 176 K HN 0.950 nan 8.250 nan 0.000 0.507 177 T N -4.433 109.947 114.554 -0.291 0.000 2.864 177 T HA 0.266 4.617 4.350 0.001 0.000 0.299 177 T C 0.765 175.023 174.700 -0.736 0.000 1.166 177 T CA -0.718 61.184 62.100 -0.330 0.000 1.007 177 T CB 1.570 70.343 68.868 -0.159 0.000 1.219 177 T HN -0.256 nan 8.240 nan 0.000 0.506 178 V N 1.066 120.675 119.914 -0.508 0.000 2.626 178 V HA -0.019 4.102 4.120 0.001 0.000 0.252 178 V C 2.606 178.540 176.094 -0.267 0.000 1.067 178 V CA 2.258 64.304 62.300 -0.423 0.000 1.081 178 V CB -0.741 31.058 31.823 -0.040 0.000 0.686 178 V HN 0.986 nan 8.190 nan 0.000 0.468 179 K N 0.020 120.305 120.400 -0.191 0.000 2.032 179 K HA -0.278 4.042 4.320 0.001 0.000 0.209 179 K C 2.170 178.678 176.600 -0.153 0.000 1.048 179 K CA 2.267 58.476 56.287 -0.130 0.000 0.927 179 K CB -0.264 32.184 32.500 -0.087 0.000 0.712 179 K HN 0.665 nan 8.250 nan 0.000 0.441 180 E N -0.158 119.926 120.200 -0.193 0.000 2.077 180 E HA -0.202 4.149 4.350 0.001 0.000 0.193 180 E C 1.794 178.264 176.600 -0.218 0.000 0.989 180 E CA 1.085 57.382 56.400 -0.172 0.000 0.800 180 E CB -0.162 29.438 29.700 -0.167 0.000 0.746 180 E HN 0.433 nan 8.360 nan 0.000 0.452 181 A N 0.935 123.555 122.820 -0.334 0.000 1.908 181 A HA -0.183 4.138 4.320 0.001 0.000 0.218 181 A C 2.146 179.587 177.584 -0.239 0.000 1.181 181 A CA 1.450 53.309 52.037 -0.297 0.000 0.627 181 A CB -0.623 18.160 19.000 -0.362 0.000 0.818 181 A HN 0.349 nan 8.150 nan 0.000 0.445 182 I N -1.092 119.337 120.570 -0.236 0.000 2.252 182 I HA -0.240 3.931 4.170 0.001 0.000 0.245 182 I C 2.681 178.677 176.117 -0.202 0.000 1.102 182 I CA 1.679 62.813 61.300 -0.277 0.000 1.385 182 I CB -0.278 37.590 38.000 -0.220 0.000 1.064 182 I HN 0.382 nan 8.210 nan 0.000 0.414 183 R N 1.015 121.439 120.500 -0.127 0.000 2.081 183 R HA -0.188 4.153 4.340 0.001 0.000 0.235 183 R C 2.331 178.615 176.300 -0.028 0.000 1.131 183 R CA 1.649 57.720 56.100 -0.048 0.000 0.960 183 R CB -0.180 30.113 30.300 -0.013 0.000 0.856 183 R HN 0.243 nan 8.270 nan 0.000 0.436 184 M N -0.323 119.214 119.600 -0.105 0.000 2.086 184 M HA -0.087 4.394 4.480 0.001 0.000 0.261 184 M C 2.340 178.558 176.300 -0.137 0.000 1.067 184 M CA 1.912 57.091 55.300 -0.202 0.000 1.116 184 M CB -0.475 31.837 32.600 -0.480 0.000 1.348 184 M HN 0.440 nan 8.290 nan 0.000 0.407 185 G N -0.629 108.074 108.800 -0.162 0.000 2.446 185 G HA2 -0.269 3.692 3.960 0.001 0.000 0.217 185 G HA3 -0.269 3.692 3.960 0.001 0.000 0.217 185 G C 1.604 176.468 174.900 -0.060 0.000 1.168 185 G CA 1.337 46.354 45.100 -0.138 0.000 0.771 185 G HN 0.479 nan 8.290 nan 0.000 0.551 186 S N 0.355 116.010 115.700 -0.076 0.000 2.356 186 S HA -0.134 4.337 4.470 0.001 0.000 0.223 186 S C 2.241 176.935 174.600 0.157 0.000 1.032 186 S CA 1.973 60.165 58.200 -0.013 0.000 1.005 186 S CB -0.376 62.842 63.200 0.030 0.000 0.867 186 S HN 0.574 nan 8.310 nan 0.000 0.449 187 E N -0.013 120.321 120.200 0.223 0.000 2.058 187 E HA -0.110 4.241 4.350 0.001 0.000 0.194 187 E C 2.181 179.014 176.600 0.388 0.000 0.997 187 E CA 1.569 58.179 56.400 0.351 0.000 0.801 187 E CB -0.248 29.680 29.700 0.380 0.000 0.746 187 E HN 0.417 nan 8.360 nan 0.000 0.450 188 V N 0.994 121.083 119.914 0.292 0.000 2.358 188 V HA -0.237 3.884 4.120 0.001 0.000 0.246 188 V C 1.982 178.230 176.094 0.257 0.000 1.047 188 V CA 1.680 64.139 62.300 0.265 0.000 1.035 188 V CB -0.539 31.385 31.823 0.168 0.000 0.658 188 V HN 0.249 nan 8.190 nan 0.000 0.452 189 F N 0.893 120.872 119.950 0.049 0.000 2.091 189 F HA -0.259 4.269 4.527 0.001 0.000 0.299 189 F C 2.591 178.434 175.800 0.070 0.000 1.103 189 F CA 2.216 60.231 58.000 0.025 0.000 1.228 189 F CB -0.449 38.444 39.000 -0.178 0.000 0.984 189 F HN 0.257 nan 8.300 nan 0.000 0.477 190 H N -1.286 117.873 119.070 0.148 0.000 2.389 190 H HA -0.096 4.461 4.556 0.001 0.000 0.299 190 H C 2.377 177.616 175.328 -0.148 0.000 1.081 190 H CA 1.719 57.732 56.048 -0.058 0.000 1.345 190 H CB -0.849 28.902 29.762 -0.018 0.000 1.393 190 H HN 0.433 nan 8.280 nan 0.000 0.520 191 H N 0.195 119.337 119.070 0.120 0.000 2.387 191 H HA -0.103 4.454 4.556 0.001 0.000 0.299 191 H C 2.389 177.697 175.328 -0.034 0.000 1.090 191 H CA 0.855 56.930 56.048 0.044 0.000 1.332 191 H CB -0.244 29.558 29.762 0.065 0.000 1.386 191 H HN 0.175 nan 8.280 nan 0.000 0.516 192 L N 1.078 122.335 121.223 0.058 0.000 2.042 192 L HA -0.128 4.213 4.340 0.001 0.000 0.210 192 L C 2.600 179.272 176.870 -0.331 0.000 1.076 192 L CA 1.833 56.624 54.840 -0.082 0.000 0.749 192 L CB -0.937 41.127 42.059 0.008 0.000 0.893 192 L HN 0.171 nan 8.230 nan 0.000 0.432 193 A N -0.562 121.978 122.820 -0.465 0.000 1.892 193 A HA -0.292 4.029 4.320 0.001 0.000 0.218 193 A C 2.340 179.752 177.584 -0.286 0.000 1.188 193 A CA 2.267 53.974 52.037 -0.549 0.000 0.631 193 A CB -0.589 18.195 19.000 -0.359 0.000 0.822 193 A HN 0.537 nan 8.150 nan 0.000 0.447 194 K N -0.638 119.663 120.400 -0.165 0.000 2.063 194 K HA -0.088 4.233 4.320 0.001 0.000 0.208 194 K C 1.922 178.473 176.600 -0.081 0.000 1.048 194 K CA 1.460 57.690 56.287 -0.096 0.000 0.928 194 K CB -0.435 32.035 32.500 -0.050 0.000 0.713 194 K HN 0.322 nan 8.250 nan 0.000 0.442 195 V N 1.934 121.803 119.914 -0.076 0.000 2.295 195 V HA -0.241 3.880 4.120 0.001 0.000 0.246 195 V C 2.252 178.289 176.094 -0.095 0.000 1.049 195 V CA 1.641 63.904 62.300 -0.061 0.000 1.024 195 V CB -0.396 31.401 31.823 -0.044 0.000 0.648 195 V HN 0.271 nan 8.190 nan 0.000 0.447 196 L N -0.690 120.435 121.223 -0.163 0.000 2.056 196 L HA -0.183 4.158 4.340 0.001 0.000 0.207 196 L C 2.566 179.359 176.870 -0.127 0.000 1.078 196 L CA 1.629 56.369 54.840 -0.167 0.000 0.749 196 L CB -0.592 41.298 42.059 -0.283 0.000 0.901 196 L HN 0.271 nan 8.230 nan 0.000 0.433 197 K N 0.164 120.482 120.400 -0.136 0.000 2.097 197 K HA -0.130 4.191 4.320 0.001 0.000 0.206 197 K C 2.181 178.746 176.600 -0.058 0.000 1.049 197 K CA 1.316 57.550 56.287 -0.089 0.000 0.933 197 K CB -0.260 32.189 32.500 -0.084 0.000 0.717 197 K HN 0.273 nan 8.250 nan 0.000 0.442 198 A N 1.426 124.213 122.820 -0.055 0.000 2.070 198 A HA -0.161 4.160 4.320 0.001 0.000 0.220 198 A C 1.548 179.114 177.584 -0.030 0.000 1.159 198 A CA 1.377 53.393 52.037 -0.035 0.000 0.656 198 A CB -0.171 18.812 19.000 -0.028 0.000 0.800 198 A HN 0.190 nan 8.150 nan 0.000 0.453 199 K N -1.351 119.026 120.400 -0.038 0.000 2.404 199 K HA 0.245 4.565 4.320 0.001 0.000 0.194 199 K C 0.950 177.536 176.600 -0.024 0.000 1.023 199 K CA 0.406 56.676 56.287 -0.028 0.000 1.094 199 K CB 0.025 32.505 32.500 -0.032 0.000 0.841 199 K HN 0.579 nan 8.250 nan 0.000 0.523 200 G N 1.967 110.751 108.800 -0.027 0.000 2.179 200 G HA2 -0.304 3.657 3.960 0.001 0.000 0.257 200 G HA3 -0.304 3.657 3.960 0.001 0.000 0.257 200 G C 0.035 174.923 174.900 -0.020 0.000 1.010 200 G CA 0.298 45.386 45.100 -0.020 0.000 0.736 200 G HN 0.181 nan 8.290 nan 0.000 0.513 201 M N -0.177 119.403 119.600 -0.033 0.000 2.359 201 M HA 0.328 4.809 4.480 0.001 0.000 0.322 201 M C 0.636 176.916 176.300 -0.033 0.000 1.166 201 M CA -0.848 54.435 55.300 -0.028 0.000 1.067 201 M CB 0.745 33.324 32.600 -0.036 0.000 1.523 201 M HN 0.111 nan 8.290 nan 0.000 0.467 202 N N 0.748 119.444 118.700 -0.006 0.000 2.497 202 N HA 0.107 4.848 4.740 0.001 0.000 0.271 202 N C 0.061 175.580 175.510 0.016 0.000 1.142 202 N CA 0.240 53.299 53.050 0.014 0.000 0.965 202 N CB 0.963 39.476 38.487 0.043 0.000 1.077 202 N HN 0.719 nan 8.380 nan 0.000 0.462 203 T N -0.276 114.290 114.554 0.020 0.000 3.129 203 T HA 0.424 4.774 4.350 0.001 0.000 0.267 203 T C 0.669 175.517 174.700 0.248 0.000 1.018 203 T CA -0.547 61.595 62.100 0.070 0.000 0.903 203 T CB 0.009 68.803 68.868 -0.123 0.000 1.067 203 T HN 0.474 nan 8.240 nan 0.000 0.549 204 A N 1.782 124.702 122.820 0.167 0.000 2.466 204 A HA 0.588 4.909 4.320 0.001 0.000 0.238 204 A C 0.641 178.336 177.584 0.185 0.000 1.074 204 A CA -0.251 51.880 52.037 0.156 0.000 0.774 204 A CB 0.009 19.070 19.000 0.101 0.000 1.015 204 A HN 1.058 nan 8.150 nan 0.000 0.498 205 V N 0.002 119.997 119.914 0.134 0.000 2.850 205 V HA 0.901 5.022 4.120 0.001 0.000 0.315 205 V C 0.657 176.786 176.094 0.058 0.000 1.064 205 V CA -0.106 62.249 62.300 0.091 0.000 0.979 205 V CB 1.122 32.982 31.823 0.061 0.000 1.039 205 V HN 1.292 nan 8.190 nan 0.000 0.452 206 G N 0.700 109.523 108.800 0.039 0.000 2.531 206 G HA2 0.326 4.287 3.960 0.001 0.000 0.281 206 G HA3 0.326 4.287 3.960 0.001 0.000 0.281 206 G C 0.146 175.033 174.900 -0.020 0.000 1.382 206 G CA 0.043 45.150 45.100 0.012 0.000 1.045 206 G HN 0.752 nan 8.290 nan 0.000 0.533 207 D N -0.219 120.142 120.400 -0.065 0.000 2.178 207 D HA -0.059 4.582 4.640 0.001 0.000 0.201 207 D C 1.990 178.242 176.300 -0.081 0.000 0.980 207 D CA 1.092 55.039 54.000 -0.089 0.000 0.842 207 D CB 0.147 40.855 40.800 -0.154 0.000 0.948 207 D HN 0.451 nan 8.370 nan 0.000 0.472 208 E N -0.794 119.370 120.200 -0.060 0.000 2.479 208 E HA 0.302 4.653 4.350 0.001 0.000 0.193 208 E C 1.337 177.944 176.600 0.012 0.000 1.049 208 E CA 0.425 56.822 56.400 -0.005 0.000 0.870 208 E CB 0.324 30.070 29.700 0.077 0.000 0.944 208 E HN 0.202 nan 8.360 nan 0.000 0.492 209 G N -0.039 108.751 108.800 -0.017 0.000 2.143 209 G HA2 -0.231 3.730 3.960 0.001 0.000 0.249 209 G HA3 -0.231 3.730 3.960 0.001 0.000 0.249 209 G C 0.571 175.431 174.900 -0.067 0.000 0.981 209 G CA -0.045 45.029 45.100 -0.043 0.000 0.665 209 G HN 0.574 nan 8.290 nan 0.000 0.528 210 G N -1.327 107.441 108.800 -0.054 0.000 2.613 210 G HA2 0.670 4.630 3.960 0.001 0.000 0.303 210 G HA3 0.670 4.630 3.960 0.001 0.000 0.303 210 G C -0.483 174.320 174.900 -0.162 0.000 1.312 210 G CA -1.058 43.965 45.100 -0.129 0.000 1.036 210 G HN 0.250 nan 8.290 nan 0.000 0.513 211 Y N -1.060 119.342 120.300 0.170 0.000 2.376 211 Y HA 0.548 5.098 4.550 0.001 0.000 0.325 211 Y C 0.672 176.636 175.900 0.106 0.000 1.199 211 Y CA -0.633 57.530 58.100 0.105 0.000 1.206 211 Y CB 2.154 40.641 38.460 0.045 0.000 1.229 211 Y HN 0.547 nan 8.280 nan 0.000 0.480 212 A N 3.039 126.009 122.820 0.250 0.000 3.355 212 A HA 0.408 4.729 4.320 0.001 0.000 0.290 212 A C -2.728 174.943 177.584 0.145 0.000 0.973 212 A CA -1.283 50.862 52.037 0.181 0.000 0.933 212 A CB -0.571 18.518 19.000 0.148 0.000 1.138 212 A HN 0.463 nan 8.150 nan 0.000 0.490 213 P HA 0.118 nan 4.420 nan 0.000 0.276 213 P C -0.323 177.020 177.300 0.071 0.000 1.252 213 P CA -0.407 62.740 63.100 0.079 0.000 0.802 213 P CB 0.723 32.446 31.700 0.039 0.000 1.035 214 N N 1.057 119.788 118.700 0.051 0.000 3.103 214 N HA 0.087 4.828 4.740 0.001 0.000 0.305 214 N C -0.280 175.256 175.510 0.043 0.000 1.232 214 N CA 0.116 53.195 53.050 0.049 0.000 1.190 214 N CB -1.334 37.176 38.487 0.039 0.000 1.461 214 N HN 0.310 nan 8.380 nan 0.000 0.538 215 L N -0.264 120.991 121.223 0.053 0.000 2.417 215 L HA 0.285 4.625 4.340 0.001 0.000 0.268 215 L C 1.731 178.632 176.870 0.052 0.000 1.158 215 L CA -0.401 54.467 54.840 0.047 0.000 0.819 215 L CB 1.013 43.105 42.059 0.055 0.000 1.112 215 L HN 0.364 nan 8.230 nan 0.000 0.458 216 G N 0.481 109.307 108.800 0.043 0.000 2.939 216 G HA2 0.180 4.141 3.960 0.001 0.000 0.210 216 G HA3 0.180 4.141 3.960 0.001 0.000 0.210 216 G C 0.241 175.173 174.900 0.053 0.000 1.160 216 G CA 0.654 45.781 45.100 0.044 0.000 0.770 216 G HN 0.637 nan 8.290 nan 0.000 0.543 217 S N -1.783 113.955 115.700 0.062 0.000 2.595 217 S HA 0.253 4.724 4.470 0.001 0.000 0.270 217 S C 0.261 174.919 174.600 0.097 0.000 1.145 217 S CA -0.748 57.499 58.200 0.078 0.000 0.825 217 S CB 0.825 64.070 63.200 0.074 0.000 1.107 217 S HN -0.101 nan 8.310 nan 0.000 0.461 218 N N 1.204 119.985 118.700 0.135 0.000 2.084 218 N HA -0.083 4.658 4.740 0.001 0.000 0.190 218 N C 2.096 177.651 175.510 0.075 0.000 1.030 218 N CA 1.876 55.036 53.050 0.184 0.000 0.849 218 N CB -1.137 37.511 38.487 0.268 0.000 1.012 218 N HN 0.835 nan 8.380 nan 0.000 0.423 219 A N 1.270 124.139 122.820 0.081 0.000 1.917 219 A HA -0.220 4.100 4.320 0.001 0.000 0.219 219 A C 2.151 179.722 177.584 -0.021 0.000 1.182 219 A CA 1.770 53.830 52.037 0.039 0.000 0.633 219 A CB -0.661 18.392 19.000 0.089 0.000 0.819 219 A HN 0.447 nan 8.150 nan 0.000 0.448 220 E N -0.401 119.797 120.200 -0.003 0.000 2.150 220 E HA -0.083 4.268 4.350 0.001 0.000 0.193 220 E C 2.162 178.715 176.600 -0.077 0.000 0.985 220 E CA 0.819 57.207 56.400 -0.020 0.000 0.814 220 E CB -0.231 29.473 29.700 0.007 0.000 0.752 220 E HN 0.572 nan 8.360 nan 0.000 0.466 221 A N 1.032 123.787 122.820 -0.108 0.000 1.883 221 A HA -0.180 4.140 4.320 0.001 0.000 0.217 221 A C 2.165 179.484 177.584 -0.441 0.000 1.186 221 A CA 1.198 53.106 52.037 -0.215 0.000 0.624 221 A CB -0.696 18.204 19.000 -0.166 0.000 0.822 221 A HN 0.293 nan 8.150 nan 0.000 0.444 222 L N -0.858 120.013 121.223 -0.587 0.000 2.083 222 L HA -0.179 4.162 4.340 0.001 0.000 0.209 222 L C 3.092 179.723 176.870 -0.399 0.000 1.083 222 L CA 1.001 55.382 54.840 -0.765 0.000 0.752 222 L CB -0.474 40.914 42.059 -1.117 0.000 0.899 222 L HN 0.447 nan 8.230 nan 0.000 0.433 223 A N 0.008 122.722 122.820 -0.177 0.000 1.877 223 A HA -0.179 4.141 4.320 0.001 0.000 0.216 223 A C 2.332 179.891 177.584 -0.043 0.000 1.186 223 A CA 1.997 54.020 52.037 -0.023 0.000 0.620 223 A CB -0.982 18.024 19.000 0.011 0.000 0.822 223 A HN 0.319 nan 8.150 nan 0.000 0.443 224 V N -1.727 118.143 119.914 -0.075 0.000 2.515 224 V HA -0.180 3.940 4.120 0.001 0.000 0.250 224 V C 2.196 178.262 176.094 -0.048 0.000 1.058 224 V CA 1.830 64.098 62.300 -0.053 0.000 1.064 224 V CB -0.906 30.886 31.823 -0.052 0.000 0.675 224 V HN 0.483 nan 8.190 nan 0.000 0.461 225 I N 1.359 121.874 120.570 -0.091 0.000 2.142 225 I HA -0.164 4.007 4.170 0.001 0.000 0.240 225 I C 3.052 179.158 176.117 -0.018 0.000 1.078 225 I CA 1.743 63.005 61.300 -0.063 0.000 1.343 225 I CB -0.812 37.099 38.000 -0.148 0.000 1.046 225 I HN 0.380 nan 8.210 nan 0.000 0.405 226 A N 0.470 123.282 122.820 -0.014 0.000 1.917 226 A HA -0.323 3.997 4.320 0.001 0.000 0.219 226 A C 2.300 179.905 177.584 0.036 0.000 1.182 226 A CA 2.371 54.441 52.037 0.055 0.000 0.633 226 A CB -0.797 18.288 19.000 0.142 0.000 0.819 226 A HN 0.558 nan 8.150 nan 0.000 0.448 227 E N -0.340 119.871 120.200 0.018 0.000 2.072 227 E HA -0.082 4.269 4.350 0.001 0.000 0.191 227 E C 2.129 178.733 176.600 0.006 0.000 0.985 227 E CA 1.078 57.482 56.400 0.007 0.000 0.801 227 E CB -0.304 29.397 29.700 0.001 0.000 0.750 227 E HN 0.533 nan 8.360 nan 0.000 0.452 228 A N 0.536 123.369 122.820 0.023 0.000 1.883 228 A HA -0.156 4.165 4.320 0.001 0.000 0.217 228 A C 2.429 180.046 177.584 0.055 0.000 1.186 228 A CA 1.595 53.666 52.037 0.057 0.000 0.624 228 A CB -0.792 18.255 19.000 0.079 0.000 0.822 228 A HN 0.239 nan 8.150 nan 0.000 0.444 229 V N 0.279 120.233 119.914 0.067 0.000 2.295 229 V HA -0.286 3.835 4.120 0.001 0.000 0.246 229 V C 2.568 178.702 176.094 0.067 0.000 1.049 229 V CA 2.446 64.810 62.300 0.107 0.000 1.024 229 V CB -0.657 31.225 31.823 0.098 0.000 0.648 229 V HN 0.702 nan 8.190 nan 0.000 0.447 230 K N 0.291 120.700 120.400 0.015 0.000 2.032 230 K HA -0.213 4.108 4.320 0.001 0.000 0.209 230 K C 2.188 178.715 176.600 -0.121 0.000 1.048 230 K CA 1.738 58.005 56.287 -0.034 0.000 0.927 230 K CB -0.404 32.083 32.500 -0.022 0.000 0.712 230 K HN 0.414 nan 8.250 nan 0.000 0.441 231 A N 0.821 123.545 122.820 -0.159 0.000 1.978 231 A HA -0.116 4.205 4.320 0.001 0.000 0.220 231 A C 2.160 179.319 177.584 -0.708 0.000 1.170 231 A CA 1.907 53.746 52.037 -0.329 0.000 0.636 231 A CB -0.628 18.235 19.000 -0.228 0.000 0.810 231 A HN 0.505 nan 8.150 nan 0.000 0.448 232 A N -2.078 120.421 122.820 -0.534 0.000 2.238 232 A HA 0.410 4.730 4.320 0.001 0.000 0.208 232 A C 1.756 179.075 177.584 -0.441 0.000 1.177 232 A CA 1.214 53.013 52.037 -0.397 0.000 0.804 232 A CB -0.798 18.288 19.000 0.143 0.000 0.823 232 A HN 1.902 nan 8.150 nan 0.000 0.482 233 G N -2.611 105.943 108.800 -0.411 0.000 2.141 233 G HA2 -0.240 3.720 3.960 0.001 0.000 0.231 233 G HA3 -0.240 3.720 3.960 0.001 0.000 0.231 233 G C -0.164 174.391 174.900 -0.575 0.000 0.984 233 G CA 0.290 45.107 45.100 -0.472 0.000 0.660 233 G HN 0.425 nan 8.290 nan 0.000 0.525 234 Y N 0.054 120.330 120.300 -0.041 0.000 2.567 234 Y HA 0.686 5.236 4.550 0.001 0.000 0.333 234 Y C 0.643 176.534 175.900 -0.015 0.000 1.106 234 Y CA -1.241 56.847 58.100 -0.019 0.000 1.157 234 Y CB 1.175 39.631 38.460 -0.006 0.000 1.277 234 Y HN 0.116 nan 8.280 nan 0.000 0.490 235 E N 1.494 121.801 120.200 0.177 0.000 2.134 235 E HA 0.331 4.682 4.350 0.001 0.000 0.278 235 E C -1.003 175.652 176.600 0.091 0.000 0.959 235 E CA -0.543 55.914 56.400 0.095 0.000 0.783 235 E CB 1.028 30.766 29.700 0.063 0.000 1.095 235 E HN 0.453 nan 8.360 nan 0.000 0.399 236 L N 2.882 124.150 121.223 0.075 0.000 2.559 236 L HA -0.062 4.279 4.340 0.001 0.000 0.282 236 L C 1.443 178.342 176.870 0.049 0.000 1.232 236 L CA 1.143 56.024 54.840 0.068 0.000 0.885 236 L CB 0.055 42.164 42.059 0.083 0.000 1.131 236 L HN 1.041 nan 8.230 nan 0.000 0.498 237 G N 2.218 111.045 108.800 0.044 0.000 4.677 237 G HA2 -0.307 3.654 3.960 0.001 0.000 0.215 237 G HA3 -0.307 3.654 3.960 0.001 0.000 0.215 237 G C 1.202 176.118 174.900 0.027 0.000 1.506 237 G CA 0.271 45.389 45.100 0.029 0.000 1.016 237 G HN 0.590 nan 8.290 nan 0.000 0.653 238 K N 0.536 120.956 120.400 0.032 0.000 2.025 238 K HA -0.061 4.260 4.320 0.001 0.000 0.207 238 K C 1.839 178.465 176.600 0.043 0.000 1.049 238 K CA 2.124 58.432 56.287 0.035 0.000 0.933 238 K CB -0.266 32.258 32.500 0.039 0.000 0.714 238 K HN 0.515 nan 8.250 nan 0.000 0.438 239 D N -0.654 119.780 120.400 0.056 0.000 2.323 239 D HA 0.148 4.789 4.640 0.001 0.000 0.218 239 D C 0.427 176.718 176.300 -0.015 0.000 0.973 239 D CA 0.460 54.484 54.000 0.040 0.000 0.890 239 D CB 0.959 41.828 40.800 0.115 0.000 1.011 239 D HN 0.135 nan 8.370 nan 0.000 0.499 240 I N 0.965 121.537 120.570 0.003 0.000 2.571 240 I HA 0.125 4.296 4.170 0.001 0.000 0.289 240 I C -0.243 175.886 176.117 0.021 0.000 1.115 240 I CA -0.460 60.833 61.300 -0.011 0.000 1.045 240 I CB 2.377 40.360 38.000 -0.028 0.000 1.238 240 I HN -0.185 nan 8.210 nan 0.000 0.424 241 T N 3.921 118.487 114.554 0.020 0.000 2.937 241 T HA 0.807 5.157 4.350 0.001 0.000 0.283 241 T C -0.459 174.266 174.700 0.041 0.000 1.012 241 T CA -0.878 61.241 62.100 0.032 0.000 0.997 241 T CB 1.763 70.643 68.868 0.020 0.000 1.136 241 T HN 0.319 nan 8.240 nan 0.000 0.551 242 L N 0.590 121.846 121.223 0.054 0.000 2.342 242 L HA 0.797 5.138 4.340 0.001 0.000 0.271 242 L C 0.006 176.918 176.870 0.070 0.000 1.008 242 L CA -1.266 53.619 54.840 0.075 0.000 0.818 242 L CB 1.834 43.947 42.059 0.091 0.000 1.296 242 L HN 1.000 nan 8.230 nan 0.000 0.427 243 A N 3.765 126.633 122.820 0.080 0.000 2.413 243 A HA 0.978 5.298 4.320 0.001 0.000 0.307 243 A C -0.695 176.924 177.584 0.057 0.000 1.087 243 A CA -0.626 51.440 52.037 0.049 0.000 0.750 243 A CB 2.045 21.059 19.000 0.025 0.000 1.296 243 A HN 0.767 nan 8.150 nan 0.000 0.423 244 M N 0.303 119.899 119.600 -0.006 0.000 2.550 244 M HA 0.713 5.194 4.480 0.001 0.000 0.292 244 M C -1.935 174.307 176.300 -0.097 0.000 1.221 244 M CA -0.624 54.609 55.300 -0.112 0.000 0.873 244 M CB 2.308 34.775 32.600 -0.223 0.000 1.727 244 M HN 0.492 nan 8.290 nan 0.000 0.459 245 D N 1.228 121.548 120.400 -0.133 0.000 2.453 245 D HA 0.426 5.067 4.640 0.001 0.000 0.238 245 D C 0.022 176.265 176.300 -0.095 0.000 1.088 245 D CA -0.505 53.447 54.000 -0.079 0.000 0.854 245 D CB 1.473 42.246 40.800 -0.046 0.000 1.076 245 D HN 0.753 nan 8.370 nan 0.000 0.533 246 C N 3.222 122.503 119.300 -0.032 0.000 2.450 246 C HA 0.262 4.723 4.460 0.001 0.000 0.279 246 C C 1.592 176.577 174.990 -0.008 0.000 1.335 246 C CA 0.488 59.544 59.018 0.063 0.000 1.749 246 C CB -1.372 26.488 27.740 0.200 0.000 1.963 246 C HN 0.904 nan 8.230 nan 0.000 0.501 247 A N 0.429 123.197 122.820 -0.086 0.000 2.364 247 A HA -0.082 4.239 4.320 0.001 0.000 0.288 247 A C 1.370 178.741 177.584 -0.355 0.000 1.433 247 A CA 0.910 52.852 52.037 -0.158 0.000 0.757 247 A CB -1.355 17.552 19.000 -0.156 0.000 1.098 247 A HN 1.056 nan 8.150 nan 0.000 0.380 248 A N 0.670 123.234 122.820 -0.427 0.000 2.121 248 A HA 0.121 4.442 4.320 0.001 0.000 0.218 248 A C 2.411 179.556 177.584 -0.732 0.000 1.154 248 A CA 1.949 53.428 52.037 -0.930 0.000 0.679 248 A CB -0.732 17.934 19.000 -0.557 0.000 0.795 248 A HN 2.192 nan 8.150 nan 0.000 0.458 249 S N -0.040 115.450 115.700 -0.351 0.000 2.423 249 S HA -0.140 4.331 4.470 0.001 0.000 0.231 249 S C 1.388 175.892 174.600 -0.160 0.000 1.014 249 S CA 1.227 59.324 58.200 -0.171 0.000 0.965 249 S CB -0.296 62.856 63.200 -0.080 0.000 0.785 249 S HN 0.543 nan 8.310 nan 0.000 0.495 250 E N 1.284 121.327 120.200 -0.261 0.000 2.268 250 E HA -0.013 4.337 4.350 0.001 0.000 0.195 250 E C 0.848 177.441 176.600 -0.012 0.000 0.995 250 E CA 0.752 57.081 56.400 -0.120 0.000 0.836 250 E CB -0.302 29.350 29.700 -0.079 0.000 0.763 250 E HN 0.973 nan 8.360 nan 0.000 0.491 251 F N -2.117 117.857 119.950 0.040 0.000 2.805 251 F HA 0.307 4.834 4.527 0.000 0.000 0.317 251 F C -0.169 175.643 175.800 0.021 0.000 1.146 251 F CA -1.495 56.519 58.000 0.022 0.000 1.265 251 F CB -0.586 38.418 39.000 0.007 0.000 0.992 251 F HN -0.273 nan 8.300 nan 0.000 0.511 252 Y N 2.813 123.028 120.300 -0.141 0.000 2.326 252 Y HA 0.673 5.225 4.550 0.002 0.000 0.337 252 Y C -0.566 175.197 175.900 -0.228 0.000 1.023 252 Y CA -1.452 56.433 58.100 -0.358 0.000 1.143 252 Y CB 0.782 38.974 38.460 -0.447 0.000 1.183 252 Y HN 0.175 nan 8.280 nan 0.000 0.485 253 K N 4.304 124.360 120.400 -0.572 0.000 2.557 253 K HA 0.187 4.508 4.320 0.001 0.000 0.257 253 K C -1.298 174.999 176.600 -0.505 0.000 0.933 253 K CA -0.562 55.439 56.287 -0.477 0.000 0.820 253 K CB 1.460 33.829 32.500 -0.218 0.000 1.330 253 K HN 0.721 nan 8.250 nan 0.000 0.432 254 D N 1.887 122.025 120.400 -0.437 0.000 2.737 254 D HA -0.197 4.443 4.640 0.001 0.000 0.233 254 D C 0.634 176.717 176.300 -0.362 0.000 1.155 254 D CA 1.957 55.768 54.000 -0.315 0.000 0.667 254 D CB -1.134 39.550 40.800 -0.193 0.000 1.060 254 D HN 1.074 nan 8.370 nan 0.000 0.427 255 G N -0.805 107.612 108.800 -0.640 0.000 2.155 255 G HA2 -0.367 3.594 3.960 0.001 0.000 0.257 255 G HA3 -0.367 3.594 3.960 0.001 0.000 0.257 255 G C 0.271 175.016 174.900 -0.257 0.000 0.983 255 G CA 0.927 45.761 45.100 -0.444 0.000 0.676 255 G HN 0.512 nan 8.290 nan 0.000 0.528 256 K N -0.932 119.228 120.400 -0.399 0.000 2.328 256 K HA 0.592 4.913 4.320 0.001 0.000 0.246 256 K C -1.114 175.343 176.600 -0.238 0.000 0.955 256 K CA -0.928 55.263 56.287 -0.159 0.000 0.817 256 K CB 1.571 34.030 32.500 -0.069 0.000 1.208 256 K HN 0.097 nan 8.250 nan 0.000 0.432 257 Y N 0.501 120.907 120.300 0.175 0.000 2.353 257 Y HA 0.298 4.849 4.550 0.002 0.000 0.340 257 Y C -0.177 175.810 175.900 0.145 0.000 0.972 257 Y CA -0.890 57.298 58.100 0.146 0.000 1.157 257 Y CB 1.398 39.746 38.460 -0.186 0.000 1.157 257 Y HN 0.071 nan 8.280 nan 0.000 0.495 258 V N 5.858 125.891 119.914 0.198 0.000 2.378 258 V HA 0.358 4.479 4.120 0.001 0.000 0.288 258 V C -0.396 175.676 176.094 -0.037 0.000 1.016 258 V CA -0.878 61.472 62.300 0.084 0.000 0.840 258 V CB 1.452 33.294 31.823 0.032 0.000 0.994 258 V HN 0.604 nan 8.190 nan 0.000 0.431 259 L N 4.245 125.437 121.223 -0.052 0.000 2.295 259 L HA 0.487 4.827 4.340 0.001 0.000 0.281 259 L C 1.361 178.197 176.870 -0.058 0.000 1.018 259 L CA -0.465 54.274 54.840 -0.170 0.000 0.841 259 L CB 1.523 43.461 42.059 -0.202 0.000 1.218 259 L HN 0.752 nan 8.230 nan 0.000 0.424 260 A N 2.952 125.745 122.820 -0.044 0.000 1.972 260 A HA -0.059 4.261 4.320 0.001 0.000 0.219 260 A C 1.974 179.568 177.584 0.016 0.000 1.169 260 A CA 1.671 53.707 52.037 -0.002 0.000 0.635 260 A CB -0.363 18.645 19.000 0.013 0.000 0.810 260 A HN 0.869 nan 8.150 nan 0.000 0.446 261 G N -1.085 107.725 108.800 0.018 0.000 2.848 261 G HA2 0.069 4.030 3.960 0.001 0.000 0.208 261 G HA3 0.069 4.030 3.960 0.001 0.000 0.208 261 G C 0.753 175.701 174.900 0.079 0.000 1.152 261 G CA 0.344 45.479 45.100 0.058 0.000 0.789 261 G HN 0.441 nan 8.290 nan 0.000 0.531 262 E N 0.299 120.535 120.200 0.061 0.000 2.569 262 E HA 0.223 4.573 4.350 0.001 0.000 0.205 262 E C 1.290 177.923 176.600 0.054 0.000 1.006 262 E CA 0.084 56.539 56.400 0.092 0.000 0.985 262 E CB 0.172 29.942 29.700 0.117 0.000 1.060 262 E HN 0.297 nan 8.360 nan 0.000 0.460 263 G N 2.981 111.803 108.800 0.037 0.000 2.246 263 G HA2 -0.338 3.623 3.960 0.001 0.000 0.273 263 G HA3 -0.338 3.623 3.960 0.001 0.000 0.273 263 G C 0.268 175.167 174.900 -0.002 0.000 1.055 263 G CA 0.229 45.340 45.100 0.018 0.000 0.851 263 G HN 0.295 nan 8.290 nan 0.000 0.500 264 N N -1.509 117.187 118.700 -0.006 0.000 2.747 264 N HA -0.155 4.586 4.740 0.001 0.000 0.249 264 N C 0.521 176.000 175.510 -0.052 0.000 1.107 264 N CA 1.822 54.859 53.050 -0.021 0.000 0.707 264 N CB -0.481 37.995 38.487 -0.017 0.000 1.054 264 N HN 0.885 nan 8.380 nan 0.000 0.555 265 K N 0.824 121.183 120.400 -0.070 0.000 2.382 265 K HA 0.396 4.716 4.320 0.001 0.000 0.275 265 K C 0.178 176.629 176.600 -0.249 0.000 1.009 265 K CA 0.173 56.335 56.287 -0.208 0.000 0.970 265 K CB 0.572 32.885 32.500 -0.312 0.000 0.934 265 K HN 0.229 nan 8.250 nan 0.000 0.479 266 A N 4.046 126.667 122.820 -0.332 0.000 2.312 266 A HA 0.673 4.994 4.320 0.001 0.000 0.326 266 A C -1.229 176.139 177.584 -0.361 0.000 1.172 266 A CA -0.590 51.332 52.037 -0.193 0.000 0.821 266 A CB 0.301 19.236 19.000 -0.108 0.000 1.166 266 A HN 0.579 nan 8.150 nan 0.000 0.493 267 F N 0.355 120.358 119.950 0.087 0.000 2.569 267 F HA 0.465 4.992 4.527 0.001 0.000 0.312 267 F C 1.011 176.951 175.800 0.234 0.000 1.109 267 F CA -0.312 57.792 58.000 0.172 0.000 0.919 267 F CB 2.278 41.445 39.000 0.278 0.000 1.211 267 F HN 0.709 nan 8.300 nan 0.000 0.446 268 T N -1.924 112.855 114.554 0.375 0.000 2.766 268 T HA 0.175 4.525 4.350 0.001 0.000 0.295 268 T C 1.331 176.293 174.700 0.438 0.000 1.024 268 T CA 0.040 62.336 62.100 0.327 0.000 1.018 268 T CB 1.207 70.187 68.868 0.186 0.000 1.002 268 T HN 0.723 nan 8.240 nan 0.000 0.532 269 S N 0.106 116.041 115.700 0.391 0.000 2.368 269 S HA -0.086 4.384 4.470 0.001 0.000 0.225 269 S C 2.321 177.010 174.600 0.149 0.000 1.030 269 S CA 1.288 59.664 58.200 0.294 0.000 0.999 269 S CB -1.547 61.816 63.200 0.272 0.000 0.844 269 S HN 1.044 nan 8.310 nan 0.000 0.459 270 E N 1.638 121.866 120.200 0.048 0.000 2.077 270 E HA -0.173 4.177 4.350 0.001 0.000 0.193 270 E C 1.790 178.540 176.600 0.250 0.000 0.989 270 E CA 1.565 57.936 56.400 -0.049 0.000 0.800 270 E CB -1.230 28.268 29.700 -0.337 0.000 0.746 270 E HN 0.912 nan 8.360 nan 0.000 0.452 271 E N -1.321 119.061 120.200 0.305 0.000 2.106 271 E HA -0.034 4.317 4.350 0.001 0.000 0.192 271 E C 1.909 178.789 176.600 0.466 0.000 0.984 271 E CA 1.009 57.670 56.400 0.435 0.000 0.806 271 E CB -0.214 29.755 29.700 0.448 0.000 0.750 271 E HN 0.565 nan 8.360 nan 0.000 0.458 272 F N 1.496 121.554 119.950 0.179 0.000 2.146 272 F HA -0.170 4.358 4.527 0.002 0.000 0.298 272 F C 2.326 178.087 175.800 -0.065 0.000 1.096 272 F CA 1.387 59.319 58.000 -0.113 0.000 1.275 272 F CB -0.458 38.367 39.000 -0.292 0.000 1.008 272 F HN -0.115 nan 8.300 nan 0.000 0.480 273 T N -0.614 113.908 114.554 -0.054 0.000 2.699 273 T HA -0.236 4.114 4.350 0.001 0.000 0.268 273 T C 1.828 176.368 174.700 -0.268 0.000 1.036 273 T CA 1.893 63.876 62.100 -0.195 0.000 1.147 273 T CB -0.459 68.370 68.868 -0.066 0.000 0.862 273 T HN 0.382 nan 8.240 nan 0.000 0.446 274 H N -0.619 118.493 119.070 0.069 0.000 2.428 274 H HA 0.069 4.626 4.556 0.001 0.000 0.296 274 H C 2.079 177.415 175.328 0.013 0.000 1.062 274 H CA 0.844 56.929 56.048 0.063 0.000 1.350 274 H CB -0.510 29.335 29.762 0.139 0.000 1.403 274 H HN 0.390 nan 8.280 nan 0.000 0.533 275 F N 1.815 121.710 119.950 -0.092 0.000 2.095 275 F HA -0.204 4.325 4.527 0.002 0.000 0.298 275 F C 2.228 177.820 175.800 -0.347 0.000 1.104 275 F CA 1.101 58.952 58.000 -0.249 0.000 1.232 275 F CB -0.611 38.022 39.000 -0.612 0.000 0.987 275 F HN -0.038 nan 8.300 nan 0.000 0.475 276 L N 0.175 121.065 121.223 -0.554 0.000 2.017 276 L HA -0.234 4.107 4.340 0.001 0.000 0.208 276 L C 2.554 179.214 176.870 -0.350 0.000 1.073 276 L CA 1.960 56.477 54.840 -0.538 0.000 0.745 276 L CB -0.987 40.785 42.059 -0.477 0.000 0.894 276 L HN 0.257 nan 8.230 nan 0.000 0.432 277 E N 0.093 120.146 120.200 -0.246 0.000 2.070 277 E HA -0.267 4.084 4.350 0.001 0.000 0.197 277 E C 2.078 178.600 176.600 -0.130 0.000 1.004 277 E CA 1.445 57.757 56.400 -0.146 0.000 0.805 277 E CB 0.158 29.821 29.700 -0.061 0.000 0.744 277 E HN 0.367 nan 8.360 nan 0.000 0.451 278 E N 0.479 120.589 120.200 -0.151 0.000 2.106 278 E HA -0.137 4.214 4.350 0.001 0.000 0.192 278 E C 2.308 178.804 176.600 -0.173 0.000 0.984 278 E CA 0.499 56.821 56.400 -0.130 0.000 0.806 278 E CB -0.282 29.360 29.700 -0.098 0.000 0.750 278 E HN 0.388 nan 8.360 nan 0.000 0.458 279 L N 1.017 122.057 121.223 -0.305 0.000 2.013 279 L HA -0.220 4.121 4.340 0.001 0.000 0.212 279 L C 2.672 179.497 176.870 -0.076 0.000 1.073 279 L CA 1.991 56.700 54.840 -0.218 0.000 0.753 279 L CB -0.871 40.978 42.059 -0.349 0.000 0.890 279 L HN 0.272 nan 8.230 nan 0.000 0.432 280 T N -3.773 110.719 114.554 -0.104 0.000 2.962 280 T HA -0.114 4.236 4.350 0.001 0.000 0.270 280 T C 1.818 176.493 174.700 -0.043 0.000 1.088 280 T CA 0.567 62.635 62.100 -0.053 0.000 1.127 280 T CB -0.052 68.774 68.868 -0.070 0.000 0.883 280 T HN 0.082 nan 8.240 nan 0.000 0.493 281 K N 1.498 121.862 120.400 -0.060 0.000 2.167 281 K HA 0.032 4.353 4.320 0.001 0.000 0.203 281 K C 2.467 179.022 176.600 -0.076 0.000 1.052 281 K CA 1.427 57.678 56.287 -0.058 0.000 0.956 281 K CB -0.298 32.169 32.500 -0.054 0.000 0.735 281 K HN 0.845 nan 8.250 nan 0.000 0.451 282 Q N -1.630 118.119 119.800 -0.085 0.000 2.376 282 Q HA 0.049 4.390 4.340 0.001 0.000 0.206 282 Q C -0.189 175.621 176.000 -0.317 0.000 0.921 282 Q CA 0.510 56.206 55.803 -0.179 0.000 0.911 282 Q CB 0.214 28.847 28.738 -0.175 0.000 1.032 282 Q HN 0.060 nan 8.270 nan 0.000 0.510 283 Y N 0.584 120.849 120.300 -0.059 0.000 2.536 283 Y HA 0.419 4.970 4.550 0.001 0.000 0.347 283 Y C -2.354 173.524 175.900 -0.036 0.000 1.000 283 Y CA -2.997 55.076 58.100 -0.046 0.000 1.051 283 Y CB 2.047 40.478 38.460 -0.049 0.000 1.259 283 Y HN -0.040 nan 8.280 nan 0.000 0.468 284 P HA 0.198 nan 4.420 nan 0.000 0.220 284 P C -0.549 176.796 177.300 0.075 0.000 1.806 284 P CA 0.416 63.563 63.100 0.078 0.000 0.976 284 P CB -0.601 31.134 31.700 0.059 0.000 1.952 285 I N 1.729 122.344 120.570 0.076 0.000 2.363 285 I HA 0.006 4.177 4.170 0.001 0.000 0.292 285 I C 1.653 177.777 176.117 0.013 0.000 1.075 285 I CA -0.166 61.165 61.300 0.052 0.000 1.333 285 I CB 1.273 39.304 38.000 0.052 0.000 1.415 285 I HN 0.012 nan 8.210 nan 0.000 0.502 286 V N 1.439 121.357 119.914 0.007 0.000 3.477 286 V HA 0.324 4.445 4.120 0.001 0.000 0.297 286 V C 0.428 176.507 176.094 -0.026 0.000 1.433 286 V CA -0.046 62.245 62.300 -0.014 0.000 1.052 286 V CB 0.436 32.252 31.823 -0.013 0.000 0.895 286 V HN 0.608 nan 8.190 nan 0.000 0.438 287 S N 0.226 115.915 115.700 -0.018 0.000 2.572 287 S HA 0.813 5.284 4.470 0.001 0.000 0.274 287 S C -1.226 173.359 174.600 -0.024 0.000 1.150 287 S CA -0.473 57.712 58.200 -0.026 0.000 0.944 287 S CB 1.638 64.826 63.200 -0.019 0.000 1.071 287 S HN 0.356 nan 8.310 nan 0.000 0.479 288 I N 3.386 123.937 120.570 -0.031 0.000 2.500 288 I HA 0.381 4.552 4.170 0.001 0.000 0.286 288 I C -0.349 175.762 176.117 -0.010 0.000 1.063 288 I CA -0.447 60.836 61.300 -0.028 0.000 1.062 288 I CB 1.958 39.932 38.000 -0.043 0.000 1.223 288 I HN 0.594 nan 8.210 nan 0.000 0.435 289 E N 6.058 126.252 120.200 -0.010 0.000 2.197 289 E HA 0.151 4.502 4.350 0.001 0.000 0.281 289 E C -0.775 175.837 176.600 0.020 0.000 0.995 289 E CA -0.379 56.020 56.400 -0.001 0.000 0.808 289 E CB 0.795 30.489 29.700 -0.011 0.000 1.093 289 E HN 0.500 nan 8.360 nan 0.000 0.394 290 D N 3.143 123.574 120.400 0.052 0.000 2.697 290 D HA -0.158 4.482 4.640 0.001 0.000 0.238 290 D C 0.616 176.975 176.300 0.098 0.000 1.152 290 D CA 1.090 55.159 54.000 0.115 0.000 0.666 290 D CB -1.041 39.767 40.800 0.014 0.000 1.037 290 D HN 0.727 nan 8.370 nan 0.000 0.423 291 G N -0.855 108.017 108.800 0.120 0.000 2.848 291 G HA2 0.289 4.250 3.960 0.001 0.000 0.208 291 G HA3 0.289 4.250 3.960 0.001 0.000 0.208 291 G C 0.692 175.456 174.900 -0.227 0.000 1.152 291 G CA 0.221 45.327 45.100 0.011 0.000 0.789 291 G HN 0.382 nan 8.290 nan 0.000 0.531 292 L N -1.469 119.454 121.223 -0.500 0.000 2.479 292 L HA 0.333 4.674 4.340 0.001 0.000 0.255 292 L C -1.089 175.591 176.870 -0.316 0.000 1.026 292 L CA -1.233 53.162 54.840 -0.741 0.000 0.842 292 L CB 2.285 43.575 42.059 -1.282 0.000 1.444 292 L HN -0.110 nan 8.230 nan 0.000 0.409 293 D N 0.478 120.733 120.400 -0.241 0.000 2.443 293 D HA -0.083 4.558 4.640 0.001 0.000 0.239 293 D C 1.078 177.418 176.300 0.067 0.000 1.136 293 D CA 0.252 54.125 54.000 -0.211 0.000 0.879 293 D CB 0.970 41.346 40.800 -0.706 0.000 1.195 293 D HN 0.551 nan 8.370 nan 0.000 0.443 294 E N 2.107 122.384 120.200 0.128 0.000 2.130 294 E HA -0.262 4.089 4.350 0.001 0.000 0.196 294 E C 1.449 178.255 176.600 0.343 0.000 0.998 294 E CA 1.718 58.246 56.400 0.214 0.000 0.806 294 E CB -0.287 29.481 29.700 0.113 0.000 0.738 294 E HN 0.527 nan 8.360 nan 0.000 0.459 295 S N -0.203 115.626 115.700 0.216 0.000 2.481 295 S HA -0.098 4.373 4.470 0.001 0.000 0.231 295 S C 1.002 175.790 174.600 0.314 0.000 0.996 295 S CA 0.587 58.921 58.200 0.223 0.000 0.942 295 S CB 0.004 63.288 63.200 0.141 0.000 0.768 295 S HN 0.056 nan 8.310 nan 0.000 0.520 296 D N 0.534 121.102 120.400 0.280 0.000 2.713 296 D HA 0.183 4.824 4.640 0.001 0.000 0.229 296 D C -0.219 176.327 176.300 0.409 0.000 1.136 296 D CA -0.555 53.582 54.000 0.228 0.000 1.010 296 D CB -0.502 40.282 40.800 -0.028 0.000 1.084 296 D HN 0.368 nan 8.370 nan 0.000 0.495 297 W N 0.759 122.163 121.300 0.172 0.000 2.418 297 W HA -0.030 4.631 4.660 0.001 0.000 0.292 297 W C 1.864 178.492 176.519 0.181 0.000 1.213 297 W CA 0.164 57.632 57.345 0.205 0.000 1.283 297 W CB -0.101 29.441 29.460 0.136 0.000 1.119 297 W HN 0.236 nan 8.180 nan 0.000 0.542 298 D N -0.685 119.918 120.400 0.339 0.000 2.104 298 D HA -0.149 4.492 4.640 0.001 0.000 0.194 298 D C 2.395 178.811 176.300 0.193 0.000 0.994 298 D CA 2.009 56.146 54.000 0.230 0.000 0.830 298 D CB -1.074 39.829 40.800 0.171 0.000 0.959 298 D HN 0.210 nan 8.370 nan 0.000 0.452 299 G N 0.034 108.924 108.800 0.149 0.000 2.476 299 G HA2 -0.283 3.678 3.960 0.001 0.000 0.218 299 G HA3 -0.283 3.678 3.960 0.001 0.000 0.218 299 G C 1.520 176.444 174.900 0.041 0.000 1.164 299 G CA 0.372 45.511 45.100 0.066 0.000 0.768 299 G HN 0.174 nan 8.290 nan 0.000 0.560 300 F N 1.831 121.791 119.950 0.018 0.000 2.171 300 F HA 0.082 4.610 4.527 0.001 0.000 0.300 300 F C 3.012 178.784 175.800 -0.047 0.000 1.090 300 F CA 0.726 58.676 58.000 -0.084 0.000 1.293 300 F CB -0.465 38.374 39.000 -0.269 0.000 1.013 300 F HN 0.248 nan 8.300 nan 0.000 0.486 301 A N -0.820 122.121 122.820 0.202 0.000 1.883 301 A HA -0.299 4.022 4.320 0.001 0.000 0.217 301 A C 2.115 179.783 177.584 0.140 0.000 1.186 301 A CA 1.886 54.015 52.037 0.152 0.000 0.624 301 A CB -1.553 17.551 19.000 0.174 0.000 0.822 301 A HN 0.489 nan 8.150 nan 0.000 0.444 302 Y N 0.125 120.452 120.300 0.044 0.000 2.145 302 Y HA -0.262 4.289 4.550 0.001 0.000 0.286 302 Y C 2.636 178.517 175.900 -0.032 0.000 1.145 302 Y CA 2.440 60.549 58.100 0.014 0.000 1.148 302 Y CB -0.494 37.977 38.460 0.019 0.000 0.981 302 Y HN 0.485 nan 8.280 nan 0.000 0.507 303 Q N -0.705 119.115 119.800 0.033 0.000 2.135 303 Q HA -0.200 4.140 4.340 0.001 0.000 0.204 303 Q C 1.885 177.812 176.000 -0.122 0.000 0.981 303 Q CA 2.482 58.227 55.803 -0.097 0.000 0.856 303 Q CB -0.164 28.523 28.738 -0.086 0.000 0.902 303 Q HN 0.509 nan 8.270 nan 0.000 0.425 304 T N 0.380 114.906 114.554 -0.046 0.000 2.867 304 T HA -0.081 4.270 4.350 0.001 0.000 0.268 304 T C 1.498 176.133 174.700 -0.108 0.000 1.057 304 T CA 1.327 63.389 62.100 -0.064 0.000 1.136 304 T CB -0.033 68.819 68.868 -0.027 0.000 0.874 304 T HN 0.284 nan 8.240 nan 0.000 0.466 305 K N 0.557 120.875 120.400 -0.136 0.000 2.057 305 K HA 0.007 4.328 4.320 0.001 0.000 0.206 305 K C 2.304 178.776 176.600 -0.213 0.000 1.050 305 K CA 0.788 56.983 56.287 -0.154 0.000 0.935 305 K CB -0.278 32.134 32.500 -0.147 0.000 0.715 305 K HN 0.117 nan 8.250 nan 0.000 0.439 306 V N 0.768 120.477 119.914 -0.343 0.000 2.323 306 V HA -0.167 3.954 4.120 0.001 0.000 0.244 306 V C 1.708 177.679 176.094 -0.205 0.000 1.041 306 V CA 1.420 63.521 62.300 -0.331 0.000 1.025 306 V CB -0.164 31.338 31.823 -0.535 0.000 0.656 306 V HN 0.215 nan 8.190 nan 0.000 0.451 307 L N 0.107 121.216 121.223 -0.189 0.000 2.609 307 L HA 0.362 4.703 4.340 0.001 0.000 0.230 307 L C 2.344 179.145 176.870 -0.114 0.000 1.087 307 L CA 1.353 56.108 54.840 -0.141 0.000 0.874 307 L CB -1.209 40.762 42.059 -0.145 0.000 1.114 307 L HN 0.293 nan 8.230 nan 0.000 0.488 308 G N -0.450 108.280 108.800 -0.116 0.000 2.448 308 G HA2 -0.230 3.731 3.960 0.001 0.000 0.219 308 G HA3 -0.230 3.731 3.960 0.001 0.000 0.219 308 G C 1.099 175.939 174.900 -0.101 0.000 1.127 308 G CA 0.717 45.750 45.100 -0.112 0.000 0.766 308 G HN 0.333 nan 8.290 nan 0.000 0.552 309 D N -0.027 120.322 120.400 -0.085 0.000 2.347 309 D HA 0.049 4.689 4.640 0.001 0.000 0.215 309 D C 1.910 178.171 176.300 -0.065 0.000 0.976 309 D CA 0.795 54.753 54.000 -0.070 0.000 0.884 309 D CB 0.228 40.994 40.800 -0.057 0.000 0.915 309 D HN 0.352 nan 8.370 nan 0.000 0.526 310 K N -0.691 119.667 120.400 -0.069 0.000 2.521 310 K HA 0.199 4.520 4.320 0.001 0.000 0.213 310 K C -0.113 176.449 176.600 -0.062 0.000 1.223 310 K CA -0.063 56.188 56.287 -0.060 0.000 1.013 310 K CB 2.085 34.552 32.500 -0.055 0.000 1.017 310 K HN -0.090 nan 8.250 nan 0.000 0.591 311 I N 1.459 121.985 120.570 -0.074 0.000 2.582 311 I HA 0.202 4.372 4.170 0.001 0.000 0.292 311 I C -0.521 175.546 176.117 -0.083 0.000 1.066 311 I CA -0.674 60.583 61.300 -0.073 0.000 1.053 311 I CB 1.835 39.787 38.000 -0.080 0.000 1.241 311 I HN 0.054 nan 8.210 nan 0.000 0.421 312 Q N 5.630 125.386 119.800 -0.074 0.000 2.296 312 Q HA 0.448 4.789 4.340 0.001 0.000 0.262 312 Q C -1.529 174.426 176.000 -0.075 0.000 0.981 312 Q CA -0.171 55.583 55.803 -0.082 0.000 0.905 312 Q CB 0.798 29.497 28.738 -0.066 0.000 1.186 312 Q HN 0.542 nan 8.270 nan 0.000 0.399 313 L N 5.128 126.294 121.223 -0.095 0.000 2.324 313 L HA 0.407 4.747 4.340 0.001 0.000 0.274 313 L C -1.011 175.814 176.870 -0.074 0.000 1.012 313 L CA -0.880 53.920 54.840 -0.066 0.000 0.859 313 L CB 1.562 43.584 42.059 -0.062 0.000 1.224 313 L HN 0.409 nan 8.230 nan 0.000 0.429 314 V N 2.106 121.994 119.914 -0.044 0.000 2.364 314 V HA 0.409 4.530 4.120 0.001 0.000 0.272 314 V C 0.889 176.938 176.094 -0.075 0.000 1.036 314 V CA -0.546 61.737 62.300 -0.029 0.000 0.880 314 V CB 1.348 33.164 31.823 -0.012 0.000 0.991 314 V HN 0.801 nan 8.190 nan 0.000 0.460 315 G N 2.478 111.225 108.800 -0.088 0.000 2.349 315 G HA2 0.352 4.313 3.960 0.001 0.000 0.281 315 G HA3 0.352 4.313 3.960 0.001 0.000 0.281 315 G C 0.050 174.901 174.900 -0.082 0.000 1.182 315 G CA -0.026 44.890 45.100 -0.307 0.000 0.899 315 G HN 0.792 nan 8.290 nan 0.000 0.455 316 D N 1.374 121.710 120.400 -0.107 0.000 3.013 316 D HA -0.065 4.576 4.640 0.001 0.000 0.256 316 D C 1.622 177.906 176.300 -0.026 0.000 1.573 316 D CA 0.177 54.167 54.000 -0.017 0.000 1.197 316 D CB -0.009 40.792 40.800 0.001 0.000 1.041 316 D HN 0.274 nan 8.370 nan 0.000 0.304 317 D N -0.596 119.782 120.400 -0.037 0.000 2.221 317 D HA -0.145 4.496 4.640 0.001 0.000 0.204 317 D C 2.072 178.340 176.300 -0.054 0.000 0.982 317 D CA 0.526 54.515 54.000 -0.019 0.000 0.857 317 D CB -0.197 40.597 40.800 -0.011 0.000 0.934 317 D HN 0.187 nan 8.370 nan 0.000 0.475 318 L N -0.738 120.363 121.223 -0.203 0.000 2.012 318 L HA -0.098 4.243 4.340 0.001 0.000 0.210 318 L C 1.466 178.152 176.870 -0.307 0.000 1.073 318 L CA 1.806 56.392 54.840 -0.422 0.000 0.748 318 L CB -0.532 40.915 42.059 -1.020 0.000 0.891 318 L HN 0.032 nan 8.230 nan 0.000 0.431 319 F N -1.291 118.648 119.950 -0.019 0.000 2.712 319 F HA 0.249 4.777 4.527 0.002 0.000 0.297 319 F C 1.388 177.207 175.800 0.032 0.000 1.114 319 F CA 0.263 58.271 58.000 0.015 0.000 1.305 319 F CB -0.699 38.289 39.000 -0.020 0.000 1.086 319 F HN -0.105 nan 8.300 nan 0.000 0.599 320 V N -0.120 119.897 119.914 0.172 0.000 5.176 320 V HA -0.380 3.741 4.120 0.001 0.000 0.252 320 V C 0.389 176.555 176.094 0.119 0.000 0.665 320 V CA 0.696 63.069 62.300 0.121 0.000 0.654 320 V CB -3.228 28.648 31.823 0.089 0.000 0.440 320 V HN 0.600 nan 8.190 nan 0.000 0.806 321 T N -1.536 113.098 114.554 0.133 0.000 4.040 321 T HA -0.270 4.081 4.350 0.001 0.000 0.341 321 T C 0.231 174.968 174.700 0.062 0.000 0.758 321 T CA 1.489 63.641 62.100 0.087 0.000 1.893 321 T CB -1.715 67.201 68.868 0.080 0.000 1.886 321 T HN 1.350 nan 8.240 nan 0.000 0.833 322 N N 1.479 120.225 118.700 0.077 0.000 2.469 322 N HA 0.257 4.998 4.740 0.001 0.000 0.253 322 N C 1.296 176.812 175.510 0.010 0.000 0.970 322 N CA 0.319 53.401 53.050 0.053 0.000 0.940 322 N CB 1.561 40.098 38.487 0.083 0.000 1.128 322 N HN 0.420 nan 8.380 nan 0.000 0.503 323 T N 0.550 115.091 114.554 -0.022 0.000 2.881 323 T HA -0.146 4.205 4.350 0.001 0.000 0.270 323 T C 1.998 176.666 174.700 -0.053 0.000 1.068 323 T CA 1.839 63.898 62.100 -0.067 0.000 1.131 323 T CB -0.184 68.647 68.868 -0.062 0.000 0.871 323 T HN 0.508 nan 8.240 nan 0.000 0.479 324 K N 1.717 122.111 120.400 -0.011 0.000 2.025 324 K HA 0.164 4.485 4.320 0.001 0.000 0.207 324 K C 2.277 178.904 176.600 0.046 0.000 1.049 324 K CA 1.507 57.798 56.287 0.007 0.000 0.933 324 K CB -1.196 31.312 32.500 0.014 0.000 0.714 324 K HN 0.661 nan 8.250 nan 0.000 0.438 325 I N 0.094 120.722 120.570 0.098 0.000 2.202 325 I HA -0.161 4.009 4.170 0.001 0.000 0.242 325 I C 2.596 178.844 176.117 0.218 0.000 1.091 325 I CA 1.028 62.476 61.300 0.247 0.000 1.368 325 I CB -0.263 37.946 38.000 0.349 0.000 1.058 325 I HN 0.279 nan 8.210 nan 0.000 0.410 326 L N 1.510 122.682 121.223 -0.085 0.000 2.012 326 L HA -0.249 4.092 4.340 0.001 0.000 0.210 326 L C 2.524 179.201 176.870 -0.323 0.000 1.073 326 L CA 1.973 56.495 54.840 -0.530 0.000 0.748 326 L CB -0.764 40.930 42.059 -0.607 0.000 0.891 326 L HN 0.128 nan 8.230 nan 0.000 0.431 327 K N -0.505 119.790 120.400 -0.175 0.000 2.044 327 K HA -0.312 4.009 4.320 0.001 0.000 0.210 327 K C 2.182 178.765 176.600 -0.027 0.000 1.049 327 K CA 2.203 58.419 56.287 -0.119 0.000 0.927 327 K CB -0.278 32.180 32.500 -0.070 0.000 0.713 327 K HN 0.571 nan 8.250 nan 0.000 0.443 328 E N -0.818 119.431 120.200 0.082 0.000 2.051 328 E HA -0.155 4.195 4.350 0.001 0.000 0.192 328 E C 1.929 178.722 176.600 0.321 0.000 0.991 328 E CA 1.465 57.992 56.400 0.211 0.000 0.799 328 E CB -0.334 29.525 29.700 0.265 0.000 0.748 328 E HN 0.506 nan 8.360 nan 0.000 0.449 329 G N 1.087 110.082 108.800 0.327 0.000 2.446 329 G HA2 -0.274 3.687 3.960 0.001 0.000 0.217 329 G HA3 -0.274 3.687 3.960 0.001 0.000 0.217 329 G C 1.585 176.535 174.900 0.083 0.000 1.168 329 G CA 1.135 46.326 45.100 0.152 0.000 0.771 329 G HN 0.274 nan 8.290 nan 0.000 0.551 330 I N 0.593 121.115 120.570 -0.079 0.000 2.163 330 I HA -0.189 3.982 4.170 0.001 0.000 0.243 330 I C 2.784 178.912 176.117 0.017 0.000 1.085 330 I CA 1.481 62.709 61.300 -0.121 0.000 1.347 330 I CB -0.271 37.513 38.000 -0.360 0.000 1.044 330 I HN 0.249 nan 8.210 nan 0.000 0.408 331 E N 0.686 120.904 120.200 0.031 0.000 2.118 331 E HA -0.229 4.122 4.350 0.001 0.000 0.195 331 E C 1.781 178.442 176.600 0.102 0.000 0.992 331 E CA 1.155 57.591 56.400 0.061 0.000 0.804 331 E CB -0.012 29.727 29.700 0.065 0.000 0.741 331 E HN 0.452 nan 8.360 nan 0.000 0.458 332 K N -0.642 119.848 120.400 0.150 0.000 2.404 332 K HA 0.115 4.436 4.320 0.001 0.000 0.194 332 K C 0.625 177.304 176.600 0.132 0.000 1.023 332 K CA 0.418 56.807 56.287 0.171 0.000 1.094 332 K CB 0.903 33.575 32.500 0.286 0.000 0.841 332 K HN 0.195 nan 8.250 nan 0.000 0.523 333 G N 2.290 111.161 108.800 0.118 0.000 2.246 333 G HA2 -0.208 3.753 3.960 0.001 0.000 0.273 333 G HA3 -0.208 3.753 3.960 0.001 0.000 0.273 333 G C -0.119 174.823 174.900 0.069 0.000 1.055 333 G CA -0.279 44.883 45.100 0.103 0.000 0.851 333 G HN 0.145 nan 8.290 nan 0.000 0.500 334 I N 0.554 121.155 120.570 0.051 0.000 2.315 334 I HA 0.621 4.792 4.170 0.001 0.000 0.291 334 I C 1.227 177.337 176.117 -0.012 0.000 1.006 334 I CA 0.235 61.479 61.300 -0.092 0.000 1.265 334 I CB -0.038 37.704 38.000 -0.430 0.000 1.387 334 I HN 1.496 nan 8.210 nan 0.000 0.475 335 A N 6.471 129.218 122.820 -0.122 0.000 6.484 335 A HA -0.265 4.056 4.320 0.001 0.000 0.261 335 A C 0.545 177.865 177.584 -0.441 0.000 2.084 335 A CA 1.309 53.237 52.037 -0.182 0.000 0.721 335 A CB -1.059 17.838 19.000 -0.172 0.000 1.059 335 A HN 1.098 nan 8.150 nan 0.000 0.382 336 N N -1.702 116.627 118.700 -0.619 0.000 2.110 336 N HA 0.458 5.198 4.740 0.001 0.000 0.230 336 N C -0.350 174.703 175.510 -0.762 0.000 1.353 336 N CA 1.040 53.396 53.050 -1.157 0.000 0.807 336 N CB 0.724 38.843 38.487 -0.613 0.000 1.244 336 N HN 1.600 nan 8.380 nan 0.000 0.504 337 S N -0.167 115.364 115.700 -0.281 0.000 2.570 337 S HA 0.712 5.183 4.470 0.001 0.000 0.270 337 S C -2.064 172.653 174.600 0.195 0.000 1.149 337 S CA -0.799 57.409 58.200 0.013 0.000 0.837 337 S CB 1.064 64.239 63.200 -0.042 0.000 1.124 337 S HN 0.274 nan 8.310 nan 0.000 0.465 338 I N 2.873 123.543 120.570 0.168 0.000 2.656 338 I HA 0.550 4.721 4.170 0.001 0.000 0.292 338 I C -1.665 174.511 176.117 0.100 0.000 1.144 338 I CA -1.059 60.362 61.300 0.201 0.000 1.038 338 I CB 1.520 39.603 38.000 0.139 0.000 1.244 338 I HN 0.662 nan 8.210 nan 0.000 0.420 339 L N 7.979 129.261 121.223 0.097 0.000 2.360 339 L HA 0.343 4.684 4.340 0.001 0.000 0.276 339 L C -0.502 176.396 176.870 0.048 0.000 1.121 339 L CA 0.160 55.031 54.840 0.051 0.000 0.845 339 L CB 0.598 42.687 42.059 0.050 0.000 1.143 339 L HN 0.331 nan 8.230 nan 0.000 0.452 340 I N 5.630 126.205 120.570 0.010 0.000 2.291 340 I HA 0.217 4.387 4.170 0.001 0.000 0.290 340 I C 0.094 176.202 176.117 -0.015 0.000 1.050 340 I CA -0.327 60.974 61.300 0.002 0.000 1.245 340 I CB 0.554 38.539 38.000 -0.025 0.000 1.405 340 I HN 0.530 nan 8.210 nan 0.000 0.478 341 K N 6.813 127.237 120.400 0.040 0.000 2.414 341 K HA 0.216 4.537 4.320 0.001 0.000 0.251 341 K C 0.967 177.682 176.600 0.191 0.000 1.037 341 K CA -0.545 55.786 56.287 0.073 0.000 0.980 341 K CB 0.925 33.480 32.500 0.091 0.000 1.280 341 K HN 0.409 nan 8.250 nan 0.000 0.451 342 F N 2.345 122.309 119.950 0.024 0.000 2.250 342 F HA -0.203 4.325 4.527 0.001 0.000 0.301 342 F C 1.341 177.152 175.800 0.018 0.000 1.077 342 F CA 1.021 59.031 58.000 0.018 0.000 1.348 342 F CB -1.109 37.899 39.000 0.014 0.000 1.040 342 F HN 0.428 nan 8.300 nan 0.000 0.509 343 N N 1.042 119.965 118.700 0.372 0.000 2.494 343 N HA -0.161 4.580 4.740 0.001 0.000 0.182 343 N C 1.284 176.848 175.510 0.090 0.000 1.076 343 N CA 0.789 53.911 53.050 0.121 0.000 0.908 343 N CB -0.839 37.705 38.487 0.094 0.000 0.967 343 N HN 0.593 nan 8.380 nan 0.000 0.449 344 Q N -0.556 119.313 119.800 0.114 0.000 2.378 344 Q HA 0.097 4.438 4.340 0.001 0.000 0.205 344 Q C 1.324 177.364 176.000 0.067 0.000 0.954 344 Q CA 0.565 56.417 55.803 0.081 0.000 0.901 344 Q CB 0.184 28.973 28.738 0.085 0.000 0.981 344 Q HN 0.395 nan 8.270 nan 0.000 0.483 345 I N -1.832 118.783 120.570 0.075 0.000 2.947 345 I HA 0.181 4.352 4.170 0.001 0.000 0.263 345 I C 1.168 177.303 176.117 0.031 0.000 1.130 345 I CA 1.574 62.905 61.300 0.052 0.000 1.448 345 I CB 0.719 38.754 38.000 0.058 0.000 1.222 345 I HN 0.179 nan 8.210 nan 0.000 0.453 346 G N 0.449 109.262 108.800 0.021 0.000 2.184 346 G HA2 -0.151 3.809 3.960 0.001 0.000 0.206 346 G HA3 -0.151 3.809 3.960 0.001 0.000 0.206 346 G C 0.326 175.201 174.900 -0.043 0.000 0.995 346 G CA 0.274 45.363 45.100 -0.019 0.000 0.651 346 G HN 0.957 nan 8.290 nan 0.000 0.511 347 S N -1.075 114.609 115.700 -0.026 0.000 2.556 347 S HA 0.694 5.165 4.470 0.001 0.000 0.271 347 S C 0.671 175.266 174.600 -0.009 0.000 1.135 347 S CA 0.040 58.222 58.200 -0.031 0.000 0.858 347 S CB 1.947 65.142 63.200 -0.008 0.000 1.114 347 S HN 1.172 nan 8.310 nan 0.000 0.468 348 L N 2.498 123.714 121.223 -0.012 0.000 2.017 348 L HA 0.040 4.381 4.340 0.001 0.000 0.208 348 L C 2.385 179.273 176.870 0.029 0.000 1.073 348 L CA 2.602 57.460 54.840 0.031 0.000 0.745 348 L CB -1.517 40.559 42.059 0.027 0.000 0.894 348 L HN 0.977 nan 8.230 nan 0.000 0.432 349 T N -0.534 114.026 114.554 0.011 0.000 2.699 349 T HA -0.224 4.127 4.350 0.001 0.000 0.268 349 T C 1.728 176.432 174.700 0.006 0.000 1.036 349 T CA 1.969 64.071 62.100 0.003 0.000 1.147 349 T CB -0.253 68.615 68.868 -0.001 0.000 0.862 349 T HN 0.480 nan 8.240 nan 0.000 0.446 350 E N 0.190 120.397 120.200 0.012 0.000 2.152 350 E HA -0.057 4.294 4.350 0.001 0.000 0.192 350 E C 2.466 179.079 176.600 0.023 0.000 0.983 350 E CA 1.056 57.463 56.400 0.012 0.000 0.818 350 E CB -0.106 29.602 29.700 0.014 0.000 0.758 350 E HN 0.389 nan 8.360 nan 0.000 0.467 351 T N 1.705 116.288 114.554 0.048 0.000 2.684 351 T HA -0.145 4.206 4.350 0.001 0.000 0.267 351 T C 1.934 176.657 174.700 0.038 0.000 1.036 351 T CA 0.880 63.023 62.100 0.072 0.000 1.148 351 T CB -0.219 68.741 68.868 0.152 0.000 0.863 351 T HN 0.103 nan 8.240 nan 0.000 0.436 352 L N 0.843 122.083 121.223 0.028 0.000 2.042 352 L HA -0.142 4.198 4.340 0.001 0.000 0.210 352 L C 3.102 179.965 176.870 -0.011 0.000 1.076 352 L CA 1.327 56.171 54.840 0.006 0.000 0.749 352 L CB -0.830 41.227 42.059 -0.004 0.000 0.893 352 L HN 0.258 nan 8.230 nan 0.000 0.432 353 A N 0.147 122.960 122.820 -0.013 0.000 1.908 353 A HA -0.198 4.122 4.320 0.001 0.000 0.218 353 A C 2.547 180.108 177.584 -0.038 0.000 1.181 353 A CA 1.912 53.934 52.037 -0.026 0.000 0.627 353 A CB -0.657 18.329 19.000 -0.023 0.000 0.818 353 A HN 0.426 nan 8.150 nan 0.000 0.445 354 A N -0.074 122.728 122.820 -0.030 0.000 1.873 354 A HA -0.048 4.273 4.320 0.001 0.000 0.215 354 A C 2.112 179.663 177.584 -0.056 0.000 1.186 354 A CA 1.466 53.475 52.037 -0.047 0.000 0.616 354 A CB -0.616 18.371 19.000 -0.022 0.000 0.823 354 A HN 0.493 nan 8.150 nan 0.000 0.442 355 I N -0.320 120.230 120.570 -0.033 0.000 2.208 355 I HA -0.283 3.887 4.170 0.001 0.000 0.245 355 I C 2.541 178.632 176.117 -0.044 0.000 1.097 355 I CA 1.921 63.201 61.300 -0.033 0.000 1.363 355 I CB -0.252 37.738 38.000 -0.018 0.000 1.051 355 I HN 0.389 nan 8.210 nan 0.000 0.413 356 K N 1.176 121.550 120.400 -0.044 0.000 2.057 356 K HA -0.233 4.088 4.320 0.001 0.000 0.207 356 K C 2.316 178.874 176.600 -0.071 0.000 1.049 356 K CA 1.584 57.841 56.287 -0.049 0.000 0.931 356 K CB -0.130 32.343 32.500 -0.044 0.000 0.714 356 K HN 0.200 nan 8.250 nan 0.000 0.440 357 M N 0.490 120.036 119.600 -0.091 0.000 2.082 357 M HA -0.222 4.259 4.480 0.001 0.000 0.258 357 M C 2.054 178.247 176.300 -0.179 0.000 1.069 357 M CA 2.020 57.240 55.300 -0.134 0.000 1.102 357 M CB -0.215 32.293 32.600 -0.153 0.000 1.336 357 M HN 0.293 nan 8.290 nan 0.000 0.404 358 A N 0.576 123.296 122.820 -0.166 0.000 1.851 358 A HA -0.227 4.093 4.320 0.001 0.000 0.216 358 A C 2.061 179.608 177.584 -0.061 0.000 1.195 358 A CA 2.215 54.161 52.037 -0.152 0.000 0.622 358 A CB -0.739 18.222 19.000 -0.065 0.000 0.831 358 A HN 0.592 nan 8.150 nan 0.000 0.444 359 K N -0.573 119.803 120.400 -0.039 0.000 2.063 359 K HA -0.161 4.160 4.320 0.001 0.000 0.208 359 K C 1.564 178.149 176.600 -0.025 0.000 1.048 359 K CA 1.484 57.760 56.287 -0.017 0.000 0.928 359 K CB -0.269 32.217 32.500 -0.024 0.000 0.713 359 K HN 0.390 nan 8.250 nan 0.000 0.442 360 D N 0.391 120.760 120.400 -0.051 0.000 2.178 360 D HA -0.121 4.519 4.640 0.001 0.000 0.201 360 D C 1.419 177.690 176.300 -0.049 0.000 0.980 360 D CA 1.071 55.041 54.000 -0.051 0.000 0.842 360 D CB -0.004 40.758 40.800 -0.064 0.000 0.948 360 D HN 0.236 nan 8.370 nan 0.000 0.472 361 A N -0.650 122.126 122.820 -0.073 0.000 2.275 361 A HA 0.441 4.761 4.320 0.001 0.000 0.212 361 A C 1.764 179.403 177.584 0.093 0.000 1.201 361 A CA 0.930 52.932 52.037 -0.058 0.000 0.843 361 A CB -0.097 18.741 19.000 -0.270 0.000 0.873 361 A HN 0.215 nan 8.150 nan 0.000 0.492 362 G N -2.050 106.801 108.800 0.086 0.000 2.162 362 G HA2 -0.300 3.661 3.960 0.001 0.000 0.260 362 G HA3 -0.300 3.661 3.960 0.001 0.000 0.260 362 G C -0.027 174.979 174.900 0.178 0.000 0.976 362 G CA 0.463 45.625 45.100 0.105 0.000 0.655 362 G HN 0.379 nan 8.290 nan 0.000 0.533 363 Y N 1.777 122.042 120.300 -0.059 0.000 2.326 363 Y HA 0.499 5.050 4.550 0.001 0.000 0.333 363 Y C 1.567 177.433 175.900 -0.056 0.000 1.240 363 Y CA -0.202 57.861 58.100 -0.060 0.000 1.365 363 Y CB 0.817 39.226 38.460 -0.085 0.000 1.289 363 Y HN 0.283 nan 8.280 nan 0.000 0.548 364 T N -0.317 114.280 114.554 0.071 0.000 2.909 364 T HA 0.757 5.108 4.350 0.001 0.000 0.289 364 T C -0.276 174.448 174.700 0.040 0.000 1.005 364 T CA -0.901 61.215 62.100 0.027 0.000 1.084 364 T CB 1.218 70.075 68.868 -0.017 0.000 0.975 364 T HN 0.762 nan 8.240 nan 0.000 0.509 365 A N 2.369 125.197 122.820 0.013 0.000 2.271 365 A HA 0.642 4.963 4.320 0.001 0.000 0.317 365 A C -0.338 177.238 177.584 -0.014 0.000 1.245 365 A CA -0.825 51.214 52.037 0.004 0.000 0.857 365 A CB 0.744 19.738 19.000 -0.009 0.000 1.175 365 A HN 0.816 nan 8.150 nan 0.000 0.512 366 V N 5.223 125.129 119.914 -0.014 0.000 2.328 366 V HA 0.199 4.320 4.120 0.001 0.000 0.278 366 V C -0.117 175.946 176.094 -0.052 0.000 1.021 366 V CA -0.609 61.671 62.300 -0.033 0.000 0.838 366 V CB 0.905 32.712 31.823 -0.026 0.000 0.999 366 V HN 0.702 nan 8.190 nan 0.000 0.447 367 I N 3.906 124.429 120.570 -0.079 0.000 2.598 367 I HA 0.179 4.350 4.170 0.001 0.000 0.284 367 I C 0.684 176.713 176.117 -0.148 0.000 1.140 367 I CA 0.957 62.182 61.300 -0.125 0.000 1.420 367 I CB 0.756 38.666 38.000 -0.150 0.000 1.387 367 I HN 0.609 nan 8.210 nan 0.000 0.553 368 S N 6.245 121.858 115.700 -0.144 0.000 2.503 368 S HA 0.434 4.905 4.470 0.001 0.000 0.301 368 S C -0.065 174.503 174.600 -0.053 0.000 1.087 368 S CA -0.700 57.442 58.200 -0.096 0.000 1.042 368 S CB 0.833 64.035 63.200 0.004 0.000 1.043 368 S HN 0.762 nan 8.310 nan 0.000 0.489 369 H N 2.347 121.351 119.070 -0.109 0.000 2.430 369 H HA 0.578 5.135 4.556 0.001 0.000 0.359 369 H C -0.141 175.168 175.328 -0.031 0.000 1.672 369 H CA -1.001 54.998 56.048 -0.083 0.000 1.445 369 H CB 0.377 30.091 29.762 -0.078 0.000 1.642 369 H HN 0.316 nan 8.280 nan 0.000 0.593 370 R N -0.381 120.133 120.500 0.023 0.000 2.873 370 R HA 0.208 4.548 4.340 0.001 0.000 0.264 370 R C 1.086 177.209 176.300 -0.296 0.000 1.026 370 R CA -0.813 55.225 56.100 -0.102 0.000 1.002 370 R CB 1.578 31.874 30.300 -0.007 0.000 1.174 370 R HN 0.758 nan 8.270 nan 0.000 0.488 371 S N 0.194 115.757 115.700 -0.229 0.000 2.370 371 S HA -0.088 4.382 4.470 0.001 0.000 0.226 371 S C 1.122 175.624 174.600 -0.163 0.000 1.033 371 S CA 1.544 59.603 58.200 -0.235 0.000 1.011 371 S CB -0.141 62.954 63.200 -0.175 0.000 0.852 371 S HN 0.734 nan 8.310 nan 0.000 0.457 372 G N 2.411 111.150 108.800 -0.102 0.000 2.393 372 G HA2 0.462 4.422 3.960 0.001 0.000 0.311 372 G HA3 0.462 4.422 3.960 0.001 0.000 0.311 372 G C -0.309 174.561 174.900 -0.050 0.000 1.067 372 G CA -0.333 44.726 45.100 -0.068 0.000 1.000 372 G HN 0.047 nan 8.290 nan 0.000 0.422 373 E N 0.456 120.628 120.200 -0.047 0.000 2.334 373 E HA 0.649 5.000 4.350 0.001 0.000 0.256 373 E C 0.390 176.984 176.600 -0.010 0.000 0.958 373 E CA -0.434 55.955 56.400 -0.018 0.000 0.821 373 E CB 2.120 31.809 29.700 -0.019 0.000 1.269 373 E HN 0.568 nan 8.360 nan 0.000 0.413 374 T N -2.782 111.775 114.554 0.005 0.000 2.773 374 T HA 0.204 4.554 4.350 0.001 0.000 0.278 374 T C 0.885 175.588 174.700 0.005 0.000 1.011 374 T CA -0.665 61.436 62.100 0.002 0.000 1.014 374 T CB 0.913 69.784 68.868 0.005 0.000 1.293 374 T HN 0.405 nan 8.240 nan 0.000 0.554 375 E N 0.255 120.458 120.200 0.005 0.000 2.463 375 E HA -0.104 4.246 4.350 0.001 0.000 0.201 375 E C 0.125 176.731 176.600 0.010 0.000 1.045 375 E CA 0.431 56.834 56.400 0.006 0.000 0.872 375 E CB -0.756 28.949 29.700 0.008 0.000 0.797 375 E HN 0.788 nan 8.360 nan 0.000 0.538 376 D N 0.472 120.884 120.400 0.019 0.000 2.455 376 D HA 0.167 4.807 4.640 0.001 0.000 0.241 376 D C -0.043 176.277 176.300 0.033 0.000 1.138 376 D CA 0.620 54.639 54.000 0.032 0.000 0.877 376 D CB 0.853 41.683 40.800 0.049 0.000 1.187 376 D HN 0.125 nan 8.370 nan 0.000 0.451 377 A N 2.836 125.676 122.820 0.033 0.000 2.637 377 A HA 0.164 4.485 4.320 0.001 0.000 0.293 377 A C 1.618 179.225 177.584 0.038 0.000 1.216 377 A CA -0.362 51.684 52.037 0.015 0.000 0.956 377 A CB -0.048 18.950 19.000 -0.002 0.000 1.174 377 A HN 0.643 nan 8.150 nan 0.000 0.525 378 T N 1.273 115.881 114.554 0.090 0.000 2.699 378 T HA -0.235 4.116 4.350 0.001 0.000 0.268 378 T C 1.872 176.629 174.700 0.094 0.000 1.036 378 T CA 2.017 64.203 62.100 0.142 0.000 1.147 378 T CB -0.706 68.316 68.868 0.256 0.000 0.862 378 T HN 0.790 nan 8.240 nan 0.000 0.446 379 I N 0.402 120.967 120.570 -0.008 0.000 2.454 379 I HA -0.028 4.143 4.170 0.001 0.000 0.254 379 I C 2.668 178.725 176.117 -0.101 0.000 1.156 379 I CA 1.210 62.411 61.300 -0.166 0.000 1.433 379 I CB -0.716 37.093 38.000 -0.319 0.000 1.082 379 I HN 0.139 nan 8.210 nan 0.000 0.432 380 A N 2.036 124.818 122.820 -0.065 0.000 1.858 380 A HA -0.254 4.066 4.320 0.001 0.000 0.216 380 A C 1.828 179.413 177.584 0.001 0.000 1.190 380 A CA 2.450 54.457 52.037 -0.049 0.000 0.617 380 A CB -1.049 17.923 19.000 -0.047 0.000 0.827 380 A HN 0.516 nan 8.150 nan 0.000 0.443 381 D N -0.701 119.734 120.400 0.059 0.000 2.144 381 D HA -0.126 4.515 4.640 0.001 0.000 0.199 381 D C 1.788 178.164 176.300 0.126 0.000 0.984 381 D CA 1.207 55.294 54.000 0.144 0.000 0.834 381 D CB -0.198 40.710 40.800 0.180 0.000 0.955 381 D HN 0.331 nan 8.370 nan 0.000 0.465 382 L N 0.758 122.028 121.223 0.077 0.000 2.017 382 L HA -0.106 4.235 4.340 0.001 0.000 0.208 382 L C 2.051 178.938 176.870 0.028 0.000 1.073 382 L CA 1.880 56.754 54.840 0.056 0.000 0.745 382 L CB -0.897 41.171 42.059 0.014 0.000 0.894 382 L HN 0.032 nan 8.230 nan 0.000 0.432 383 A N -1.205 121.609 122.820 -0.011 0.000 1.902 383 A HA -0.151 4.170 4.320 0.001 0.000 0.217 383 A C 2.251 179.847 177.584 0.021 0.000 1.181 383 A CA 2.113 54.141 52.037 -0.015 0.000 0.623 383 A CB -1.110 17.863 19.000 -0.044 0.000 0.818 383 A HN 0.338 nan 8.150 nan 0.000 0.443 384 V N -0.319 119.614 119.914 0.031 0.000 2.307 384 V HA -0.126 3.995 4.120 0.001 0.000 0.245 384 V C 2.770 178.976 176.094 0.187 0.000 1.045 384 V CA 1.919 64.246 62.300 0.046 0.000 1.024 384 V CB -1.342 30.423 31.823 -0.098 0.000 0.651 384 V HN 0.603 nan 8.190 nan 0.000 0.449 385 G N -0.068 108.866 108.800 0.224 0.000 2.484 385 G HA2 -0.179 3.781 3.960 0.001 0.000 0.218 385 G HA3 -0.179 3.781 3.960 0.001 0.000 0.218 385 G C 1.534 176.533 174.900 0.166 0.000 1.130 385 G CA 1.372 46.655 45.100 0.304 0.000 0.784 385 G HN 0.592 nan 8.290 nan 0.000 0.543 386 T N -2.994 111.619 114.554 0.098 0.000 3.069 386 T HA 0.498 4.849 4.350 0.001 0.000 0.252 386 T C 1.482 176.198 174.700 0.027 0.000 1.053 386 T CA 0.917 63.043 62.100 0.043 0.000 0.964 386 T CB 0.136 69.016 68.868 0.020 0.000 1.005 386 T HN 1.237 nan 8.240 nan 0.000 0.532 387 A N 0.609 123.459 122.820 0.051 0.000 2.704 387 A HA -0.087 4.233 4.320 0.001 0.000 0.299 387 A C 1.890 179.473 177.584 -0.002 0.000 1.507 387 A CA 1.023 53.075 52.037 0.026 0.000 0.776 387 A CB -2.246 16.758 19.000 0.006 0.000 1.027 387 A HN 1.349 nan 8.150 nan 0.000 0.475 388 A N -1.000 121.818 122.820 -0.004 0.000 1.908 388 A HA 0.331 4.652 4.320 0.001 0.000 0.218 388 A C 2.851 180.416 177.584 -0.032 0.000 1.181 388 A CA 2.473 54.498 52.037 -0.019 0.000 0.627 388 A CB -0.652 18.333 19.000 -0.026 0.000 0.818 388 A HN 2.791 nan 8.150 nan 0.000 0.445 389 G N -2.723 106.055 108.800 -0.038 0.000 2.234 389 G HA2 -0.195 3.766 3.960 0.001 0.000 0.235 389 G HA3 -0.195 3.766 3.960 0.001 0.000 0.235 389 G C 0.096 174.950 174.900 -0.077 0.000 0.997 389 G CA 0.411 45.473 45.100 -0.065 0.000 0.623 389 G HN 0.734 nan 8.290 nan 0.000 0.514 390 Q N -0.678 119.089 119.800 -0.055 0.000 2.416 390 Q HA 0.792 5.132 4.340 0.001 0.000 0.281 390 Q C -1.209 174.762 176.000 -0.049 0.000 1.067 390 Q CA -0.725 55.048 55.803 -0.049 0.000 0.809 390 Q CB 3.052 31.760 28.738 -0.049 0.000 1.418 390 Q HN 0.422 nan 8.270 nan 0.000 0.411 391 I N 0.591 121.134 120.570 -0.045 0.000 2.802 391 I HA 0.434 4.605 4.170 0.001 0.000 0.298 391 I C -1.815 174.242 176.117 -0.100 0.000 1.176 391 I CA -0.566 60.684 61.300 -0.083 0.000 1.025 391 I CB 1.989 39.937 38.000 -0.087 0.000 1.243 391 I HN 0.475 nan 8.210 nan 0.000 0.424 392 K N 4.496 124.786 120.400 -0.183 0.000 2.575 392 K HA 0.345 4.666 4.320 0.001 0.000 0.236 392 K C -0.771 175.462 176.600 -0.613 0.000 0.976 392 K CA -0.203 55.917 56.287 -0.279 0.000 0.985 392 K CB 1.273 33.654 32.500 -0.199 0.000 1.198 392 K HN 0.656 nan 8.250 nan 0.000 0.464 393 T N 1.754 115.975 114.554 -0.555 0.000 3.337 393 T HA 0.375 4.726 4.350 0.001 0.000 0.299 393 T C 0.002 174.520 174.700 -0.303 0.000 0.998 393 T CA 0.421 62.151 62.100 -0.617 0.000 0.948 393 T CB 0.104 68.689 68.868 -0.471 0.000 1.170 393 T HN 0.914 nan 8.240 nan 0.000 0.508 394 G N 0.701 109.400 108.800 -0.169 0.000 2.434 394 G HA2 0.086 4.046 3.960 0.001 0.000 0.671 394 G HA3 0.086 4.046 3.960 0.001 0.000 0.671 394 G C -0.326 174.664 174.900 0.150 0.000 1.280 394 G CA -0.265 44.920 45.100 0.143 0.000 0.975 394 G HN 0.385 nan 8.290 nan 0.000 0.510 395 S N -1.645 114.088 115.700 0.055 0.000 2.640 395 S HA 0.525 4.996 4.470 0.001 0.000 0.262 395 S C 1.161 175.617 174.600 -0.240 0.000 1.232 395 S CA 0.428 58.565 58.200 -0.105 0.000 0.988 395 S CB 0.749 63.839 63.200 -0.184 0.000 1.034 395 S HN 1.000 nan 8.310 nan 0.000 0.569 396 M N 2.660 121.843 119.600 -0.694 0.000 3.029 396 M HA 0.335 4.816 4.480 0.001 0.000 0.267 396 M C -0.447 175.310 176.300 -0.904 0.000 1.270 396 M CA -0.074 54.780 55.300 -0.743 0.000 1.101 396 M CB -0.934 31.250 32.600 -0.694 0.000 1.266 396 M HN 0.519 nan 8.290 nan 0.000 0.503 397 S N -0.262 115.063 115.700 -0.624 0.000 2.570 397 S HA 0.859 5.330 4.470 0.001 0.000 0.270 397 S C -1.037 173.491 174.600 -0.120 0.000 1.149 397 S CA -0.993 57.013 58.200 -0.324 0.000 0.837 397 S CB 1.564 64.616 63.200 -0.246 0.000 1.124 397 S HN 0.497 nan 8.310 nan 0.000 0.465 398 R N 0.691 121.169 120.500 -0.038 0.000 1.234 398 R HA -0.084 4.257 4.340 0.001 0.000 0.419 398 R C 0.353 176.650 176.300 -0.005 0.000 1.334 398 R CA 0.510 56.605 56.100 -0.009 0.000 1.106 398 R CB -1.744 28.550 30.300 -0.011 0.000 3.296 398 R HN 0.806 nan 8.270 nan 0.000 0.499 399 S N 1.448 117.151 115.700 0.006 0.000 2.474 399 S HA -0.137 4.334 4.470 0.001 0.000 0.235 399 S C 1.369 175.968 174.600 -0.002 0.000 0.997 399 S CA 1.373 59.577 58.200 0.007 0.000 0.949 399 S CB -0.134 63.074 63.200 0.013 0.000 0.766 399 S HN 0.761 nan 8.310 nan 0.000 0.517 400 D N 1.280 121.677 120.400 -0.005 0.000 2.265 400 D HA -0.159 4.482 4.640 0.001 0.000 0.208 400 D C 1.673 177.962 176.300 -0.018 0.000 0.977 400 D CA 0.806 54.800 54.000 -0.010 0.000 0.871 400 D CB -0.038 40.754 40.800 -0.013 0.000 0.925 400 D HN 0.293 nan 8.370 nan 0.000 0.485 401 R N 0.406 120.896 120.500 -0.017 0.000 2.102 401 R HA 0.158 4.499 4.340 0.001 0.000 0.208 401 R C 2.686 178.931 176.300 -0.092 0.000 1.131 401 R CA 0.172 56.247 56.100 -0.042 0.000 1.054 401 R CB -1.049 29.268 30.300 0.028 0.000 0.954 401 R HN 0.129 nan 8.270 nan 0.000 0.465 402 V N 2.288 122.219 119.914 0.029 0.000 2.626 402 V HA -0.133 3.988 4.120 0.001 0.000 0.252 402 V C 2.487 178.606 176.094 0.042 0.000 1.067 402 V CA 1.640 64.014 62.300 0.123 0.000 1.081 402 V CB -0.921 30.951 31.823 0.082 0.000 0.686 402 V HN 0.281 nan 8.190 nan 0.000 0.468 403 A N 0.121 122.936 122.820 -0.007 0.000 1.948 403 A HA -0.294 4.027 4.320 0.001 0.000 0.220 403 A C 2.237 179.791 177.584 -0.051 0.000 1.177 403 A CA 2.259 54.287 52.037 -0.015 0.000 0.636 403 A CB -0.416 18.577 19.000 -0.012 0.000 0.815 403 A HN 0.491 nan 8.150 nan 0.000 0.449 404 K N -1.160 119.154 120.400 -0.142 0.000 2.062 404 K HA -0.030 4.291 4.320 0.001 0.000 0.205 404 K C 1.665 178.147 176.600 -0.197 0.000 1.051 404 K CA 1.420 57.580 56.287 -0.212 0.000 0.941 404 K CB -0.578 31.706 32.500 -0.360 0.000 0.719 404 K HN 0.577 nan 8.250 nan 0.000 0.440 405 Y N 1.523 121.797 120.300 -0.042 0.000 2.165 405 Y HA -0.212 4.338 4.550 0.001 0.000 0.286 405 Y C 1.898 177.773 175.900 -0.041 0.000 1.155 405 Y CA 1.152 59.222 58.100 -0.050 0.000 1.164 405 Y CB -0.711 37.709 38.460 -0.066 0.000 0.978 405 Y HN 0.130 nan 8.280 nan 0.000 0.513 406 N N -0.072 118.689 118.700 0.103 0.000 2.120 406 N HA -0.183 4.558 4.740 0.001 0.000 0.188 406 N C 1.901 177.427 175.510 0.027 0.000 1.024 406 N CA 1.351 54.434 53.050 0.054 0.000 0.852 406 N CB -0.577 37.934 38.487 0.040 0.000 1.003 406 N HN 0.348 nan 8.380 nan 0.000 0.424 407 Q N 0.933 120.740 119.800 0.012 0.000 2.096 407 Q HA 0.030 4.371 4.340 0.001 0.000 0.204 407 Q C 2.028 178.023 176.000 -0.008 0.000 0.982 407 Q CA 1.129 56.935 55.803 0.006 0.000 0.850 407 Q CB -0.365 28.374 28.738 0.002 0.000 0.901 407 Q HN 0.379 nan 8.270 nan 0.000 0.422 408 L N -0.416 120.802 121.223 -0.008 0.000 2.079 408 L HA -0.198 4.143 4.340 0.001 0.000 0.210 408 L C 2.320 179.175 176.870 -0.025 0.000 1.081 408 L CA 1.084 55.913 54.840 -0.019 0.000 0.752 408 L CB -0.510 41.565 42.059 0.028 0.000 0.896 408 L HN 0.297 nan 8.230 nan 0.000 0.433 409 I N -0.431 120.138 120.570 -0.001 0.000 2.127 409 I HA -0.321 3.850 4.170 0.001 0.000 0.241 409 I C 2.809 178.912 176.117 -0.024 0.000 1.075 409 I CA 1.384 62.675 61.300 -0.014 0.000 1.334 409 I CB -0.328 37.672 38.000 0.000 0.000 1.040 409 I HN 0.203 nan 8.210 nan 0.000 0.405 410 R N 0.616 121.109 120.500 -0.013 0.000 2.096 410 R HA -0.182 4.158 4.340 0.001 0.000 0.240 410 R C 2.309 178.590 176.300 -0.032 0.000 1.139 410 R CA 1.622 57.718 56.100 -0.008 0.000 0.952 410 R CB -0.526 29.784 30.300 0.016 0.000 0.854 410 R HN 0.371 nan 8.270 nan 0.000 0.436 411 I N 0.490 121.011 120.570 -0.081 0.000 2.202 411 I HA -0.253 3.918 4.170 0.001 0.000 0.242 411 I C 2.672 178.645 176.117 -0.240 0.000 1.091 411 I CA 1.303 62.464 61.300 -0.232 0.000 1.368 411 I CB -0.333 37.424 38.000 -0.404 0.000 1.058 411 I HN 0.279 nan 8.210 nan 0.000 0.410 412 E N 1.103 121.207 120.200 -0.160 0.000 2.085 412 E HA -0.308 4.042 4.350 0.001 0.000 0.194 412 E C 2.111 178.666 176.600 -0.075 0.000 0.994 412 E CA 1.495 57.828 56.400 -0.112 0.000 0.801 412 E CB -0.035 29.623 29.700 -0.070 0.000 0.743 412 E HN 0.431 nan 8.360 nan 0.000 0.453 413 E N -0.197 119.970 120.200 -0.054 0.000 2.058 413 E HA -0.250 4.101 4.350 0.001 0.000 0.194 413 E C 1.918 178.504 176.600 -0.024 0.000 0.997 413 E CA 1.185 57.567 56.400 -0.030 0.000 0.801 413 E CB -0.158 29.532 29.700 -0.017 0.000 0.746 413 E HN 0.356 nan 8.360 nan 0.000 0.450 414 A N 0.542 123.345 122.820 -0.029 0.000 1.898 414 A HA -0.110 4.210 4.320 0.001 0.000 0.216 414 A C 2.133 179.708 177.584 -0.015 0.000 1.181 414 A CA 1.079 53.115 52.037 -0.001 0.000 0.620 414 A CB -0.395 18.635 19.000 0.049 0.000 0.819 414 A HN 0.289 nan 8.150 nan 0.000 0.442 415 L N -1.719 119.457 121.223 -0.078 0.000 2.249 415 L HA 0.190 4.531 4.340 0.001 0.000 0.207 415 L C 2.105 178.965 176.870 -0.016 0.000 1.090 415 L CA 0.412 55.211 54.840 -0.069 0.000 0.802 415 L CB -0.832 41.111 42.059 -0.194 0.000 0.947 415 L HN 0.600 nan 8.230 nan 0.000 0.453 416 G N 0.826 109.612 108.800 -0.023 0.000 2.698 416 G HA2 -0.443 3.517 3.960 0.001 0.000 0.337 416 G HA3 -0.443 3.517 3.960 0.001 0.000 0.337 416 G C 0.862 175.772 174.900 0.017 0.000 1.286 416 G CA 0.864 45.963 45.100 -0.002 0.000 1.000 416 G HN 0.385 nan 8.290 nan 0.000 0.547 417 E N 0.691 120.908 120.200 0.028 0.000 2.333 417 E HA -0.080 4.271 4.350 0.001 0.000 0.198 417 E C 2.476 179.110 176.600 0.057 0.000 1.007 417 E CA 0.982 57.405 56.400 0.039 0.000 0.845 417 E CB -0.121 29.599 29.700 0.034 0.000 0.766 417 E HN 0.536 nan 8.360 nan 0.000 0.507 418 K N -0.147 120.298 120.400 0.075 0.000 2.442 418 K HA -0.014 4.307 4.320 0.001 0.000 0.198 418 K C 0.435 177.141 176.600 0.177 0.000 1.042 418 K CA 0.516 56.885 56.287 0.136 0.000 0.958 418 K CB 0.376 32.991 32.500 0.191 0.000 0.766 418 K HN -0.073 nan 8.250 nan 0.000 0.474 419 A N 2.701 125.582 122.820 0.101 0.000 2.893 419 A HA 0.280 4.601 4.320 0.001 0.000 0.333 419 A C -2.635 174.991 177.584 0.069 0.000 1.152 419 A CA -1.507 50.587 52.037 0.095 0.000 0.782 419 A CB 0.340 19.339 19.000 -0.001 0.000 1.108 419 A HN -0.099 nan 8.150 nan 0.000 0.469 420 P HA 0.006 nan 4.420 nan 0.000 0.269 420 P C -0.969 176.388 177.300 0.095 0.000 1.209 420 P CA 0.249 63.392 63.100 0.072 0.000 0.776 420 P CB 0.496 32.221 31.700 0.042 0.000 0.876 421 Y N 3.155 123.450 120.300 -0.007 0.000 2.454 421 Y HA 0.210 4.761 4.550 0.001 0.000 0.345 421 Y C 1.154 177.048 175.900 -0.010 0.000 0.970 421 Y CA -0.127 57.966 58.100 -0.012 0.000 1.204 421 Y CB 0.025 38.474 38.460 -0.017 0.000 1.122 421 Y HN 0.241 nan 8.280 nan 0.000 0.514 422 N N 4.107 122.608 118.700 -0.332 0.000 2.412 422 N HA 0.114 4.855 4.740 0.001 0.000 0.184 422 N C 1.106 176.458 175.510 -0.263 0.000 1.101 422 N CA 0.907 53.830 53.050 -0.211 0.000 0.881 422 N CB 0.262 38.659 38.487 -0.150 0.000 0.969 422 N HN 1.016 nan 8.380 nan 0.000 0.459 423 G N 2.296 110.763 108.800 -0.556 0.000 2.552 423 G HA2 -0.411 3.549 3.960 0.001 0.000 0.265 423 G HA3 -0.411 3.549 3.960 0.001 0.000 0.265 423 G C 0.819 175.600 174.900 -0.198 0.000 1.234 423 G CA 0.568 45.478 45.100 -0.317 0.000 0.944 423 G HN 0.467 nan 8.290 nan 0.000 0.568 424 R N 1.071 121.517 120.500 -0.090 0.000 2.152 424 R HA -0.015 4.326 4.340 0.001 0.000 0.232 424 R C 2.335 178.592 176.300 -0.073 0.000 1.117 424 R CA 2.121 58.181 56.100 -0.067 0.000 0.981 424 R CB -0.351 29.930 30.300 -0.032 0.000 0.870 424 R HN 0.675 nan 8.270 nan 0.000 0.451 425 K N 1.087 121.441 120.400 -0.076 0.000 2.362 425 K HA -0.103 4.218 4.320 0.001 0.000 0.200 425 K C 0.925 177.479 176.600 -0.076 0.000 1.046 425 K CA 1.221 57.469 56.287 -0.065 0.000 0.952 425 K CB 0.102 32.569 32.500 -0.056 0.000 0.753 425 K HN 0.301 nan 8.250 nan 0.000 0.466 426 E N 1.131 121.269 120.200 -0.104 0.000 2.204 426 E HA -0.047 4.304 4.350 0.001 0.000 0.195 426 E C 0.758 177.311 176.600 -0.077 0.000 0.990 426 E CA 0.552 56.892 56.400 -0.100 0.000 0.821 426 E CB -0.187 29.429 29.700 -0.140 0.000 0.750 426 E HN 0.440 nan 8.360 nan 0.000 0.477 427 I N 2.250 122.776 120.570 -0.074 0.000 2.471 427 I HA -0.011 4.160 4.170 0.001 0.000 0.286 427 I C 0.615 176.697 176.117 -0.059 0.000 1.079 427 I CA -0.471 60.793 61.300 -0.061 0.000 1.398 427 I CB 0.446 38.414 38.000 -0.053 0.000 1.403 427 I HN -0.286 nan 8.210 nan 0.000 0.530 428 K N 4.948 125.309 120.400 -0.064 0.000 2.447 428 K HA 0.269 4.590 4.320 0.001 0.000 0.281 428 K C 0.837 177.393 176.600 -0.073 0.000 1.031 428 K CA 1.113 57.355 56.287 -0.075 0.000 1.019 428 K CB 0.096 32.535 32.500 -0.103 0.000 0.918 428 K HN 0.807 nan 8.250 nan 0.000 0.476 429 G N 2.675 111.435 108.800 -0.067 0.000 2.232 429 G HA2 -0.207 3.754 3.960 0.001 0.000 0.226 429 G HA3 -0.207 3.754 3.960 0.001 0.000 0.226 429 G C -0.096 174.774 174.900 -0.049 0.000 0.996 429 G CA -0.006 45.057 45.100 -0.060 0.000 0.626 429 G HN 0.568 nan 8.290 nan 0.000 0.509 430 Q N 0.000 119.772 119.800 -0.047 0.000 2.315 430 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 430 Q CA 0.000 55.779 55.803 -0.040 0.000 1.022 430 Q CB 0.000 28.714 28.738 -0.039 0.000 1.108 430 Q HN 0.000 nan 8.270 nan 0.000 0.481