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 3hrd_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKRGKGVGS MWYGIGNTGL PNPAAAFVEI HGDGSANVMF GAADIGQGSG DATA SEQUENCE TAMAQIAAEE LGLDYEKIHV TWGDTMVTPD GGATSASRQT LITGNAVILA DATA SEQUENCE CRQAKETLAK TAAEKLDCAP EELSFRDNTV FITADPERSM TYGELMAAMK DATA SEQUENCE AAGRMAVGAG SYNPNTTGLA PENMSGIPFE VYSYATTIAE VEVDTETGEV DATA SEQUENCE DVLKVVSAHD VGTPINRSMV EGQIEGGVTM GQGFVLMEEI EVNTKNGAIK DATA SEQUENCE NPSMSKYIIP SNRDVPEIHS ILVESEGGPG PFGAKGVGEP ALIPMIPAVV DATA SEQUENCE AAIEDALGTR FTHTPIMPKD IVAAVKAQEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 K N 2.086 122.492 120.400 0.010 0.000 2.227 2 K HA 0.582 4.900 4.320 -0.004 0.000 0.280 2 K C -1.208 175.399 176.600 0.012 0.000 1.041 2 K CA -0.360 55.933 56.287 0.010 0.000 0.905 2 K CB 1.681 34.185 32.500 0.007 0.000 1.068 2 K HN 0.579 nan 8.250 nan 0.000 0.470 3 K N 3.119 123.527 120.400 0.015 0.000 2.426 3 K HA 0.367 4.685 4.320 -0.004 0.000 0.254 3 K C -0.301 176.308 176.600 0.016 0.000 0.936 3 K CA -0.648 55.650 56.287 0.017 0.000 0.801 3 K CB 2.286 34.800 32.500 0.025 0.000 1.139 3 K HN 0.349 nan 8.250 nan 0.000 0.424 4 R N 0.623 121.131 120.500 0.014 0.000 2.643 4 R HA 0.668 5.006 4.340 -0.004 0.000 0.272 4 R C -0.058 176.251 176.300 0.015 0.000 0.995 4 R CA -0.943 55.164 56.100 0.012 0.000 1.032 4 R CB 1.762 32.068 30.300 0.009 0.000 1.126 4 R HN 0.756 nan 8.270 nan 0.000 0.505 5 G N 0.725 109.534 108.800 0.014 0.000 2.677 5 G HA2 0.464 4.421 3.960 -0.004 0.000 0.291 5 G HA3 0.464 4.421 3.960 -0.004 0.000 0.291 5 G C -1.550 173.357 174.900 0.013 0.000 1.435 5 G CA -0.730 44.380 45.100 0.017 0.000 0.826 5 G HN 0.314 nan 8.290 nan 0.000 0.491 6 K N -0.542 119.866 120.400 0.012 0.000 2.371 6 K HA 0.728 5.045 4.320 -0.004 0.000 0.251 6 K C -0.470 176.137 176.600 0.011 0.000 0.934 6 K CA -0.831 55.462 56.287 0.009 0.000 0.798 6 K CB 2.853 35.355 32.500 0.004 0.000 1.204 6 K HN 0.776 nan 8.250 nan 0.000 0.427 7 G N 0.443 109.248 108.800 0.009 0.000 2.667 7 G HA2 0.529 4.486 3.960 -0.004 0.000 0.298 7 G HA3 0.529 4.486 3.960 -0.004 0.000 0.298 7 G C -1.762 173.140 174.900 0.003 0.000 1.377 7 G CA -0.549 44.557 45.100 0.010 0.000 0.964 7 G HN 0.360 nan 8.290 nan 0.000 0.493 8 V N 0.559 120.473 119.914 0.001 0.000 2.628 8 V HA 0.968 5.086 4.120 -0.004 0.000 0.306 8 V C 0.112 176.202 176.094 -0.006 0.000 1.045 8 V CA 0.064 62.360 62.300 -0.006 0.000 0.905 8 V CB 1.754 33.571 31.823 -0.009 0.000 0.997 8 V HN 1.359 nan 8.190 nan 0.000 0.436 9 G N 3.805 112.597 108.800 -0.012 0.000 2.739 9 G HA2 0.616 4.574 3.960 -0.004 0.000 0.291 9 G HA3 0.616 4.574 3.960 -0.004 0.000 0.291 9 G C -1.034 173.855 174.900 -0.017 0.000 1.478 9 G CA -0.386 44.706 45.100 -0.013 0.000 1.062 9 G HN 0.876 nan 8.290 nan 0.000 0.532 10 S N 0.465 116.163 115.700 -0.004 0.000 2.568 10 S HA 0.824 5.292 4.470 -0.004 0.000 0.302 10 S C -0.087 174.538 174.600 0.041 0.000 1.082 10 S CA -0.638 57.567 58.200 0.008 0.000 1.009 10 S CB 1.738 64.946 63.200 0.013 0.000 1.069 10 S HN 0.995 nan 8.310 nan 0.000 0.500 11 M N 0.721 120.363 119.600 0.071 0.000 2.664 11 M HA 0.855 5.332 4.480 -0.004 0.000 0.279 11 M C -2.079 174.339 176.300 0.196 0.000 1.275 11 M CA -0.642 54.730 55.300 0.121 0.000 0.829 11 M CB 1.326 33.965 32.600 0.066 0.000 1.727 11 M HN 0.652 nan 8.290 nan 0.000 0.459 12 W N 1.175 122.430 121.300 -0.074 0.000 2.936 12 W HA 0.743 5.402 4.660 -0.002 0.000 0.338 12 W C -2.711 173.753 176.519 -0.092 0.000 1.121 12 W CA -1.011 56.177 57.345 -0.261 0.000 1.209 12 W CB 1.580 30.914 29.460 -0.211 0.000 1.420 12 W HN 0.764 nan 8.180 nan 0.000 0.516 13 Y N 4.213 124.256 120.300 -0.428 0.000 2.287 13 Y HA 0.495 5.042 4.550 -0.006 0.000 0.321 13 Y C 0.338 175.833 175.900 -0.676 0.000 1.173 13 Y CA -0.908 56.884 58.100 -0.513 0.000 1.124 13 Y CB 1.259 39.541 38.460 -0.297 0.000 1.201 13 Y HN 0.708 nan 8.280 nan 0.000 0.421 14 G N 5.499 113.390 108.800 -1.516 0.000 2.398 14 G HA2 0.380 4.338 3.960 -0.004 0.000 0.246 14 G HA3 0.380 4.338 3.960 -0.004 0.000 0.246 14 G C -0.548 173.452 174.900 -1.500 0.000 1.289 14 G CA -0.393 43.376 45.100 -2.218 0.000 0.869 14 G HN 0.479 nan 8.290 nan 0.000 0.543 15 I N 1.941 122.056 120.570 -0.759 0.000 2.331 15 I HA 0.584 4.752 4.170 -0.004 0.000 0.292 15 I C 0.943 177.037 176.117 -0.039 0.000 0.998 15 I CA 0.396 61.534 61.300 -0.270 0.000 1.267 15 I CB 0.033 37.956 38.000 -0.128 0.000 1.386 15 I HN 1.011 nan 8.210 nan 0.000 0.476 16 G N 6.228 115.036 108.800 0.013 0.000 2.661 16 G HA2 -0.183 3.774 3.960 -0.004 0.000 0.685 16 G HA3 -0.183 3.774 3.960 -0.004 0.000 0.685 16 G C -0.497 174.478 174.900 0.126 0.000 1.298 16 G CA -1.001 44.139 45.100 0.067 0.000 0.855 16 G HN 0.561 nan 8.290 nan 0.000 0.560 17 N N 0.359 119.080 118.700 0.036 0.000 2.458 17 N HA 0.363 5.101 4.740 -0.004 0.000 0.258 17 N C 0.726 176.149 175.510 -0.144 0.000 1.219 17 N CA 0.620 53.665 53.050 -0.009 0.000 0.902 17 N CB 0.497 38.957 38.487 -0.045 0.000 1.076 17 N HN 0.679 nan 8.380 nan 0.000 0.455 18 T N 1.237 115.662 114.554 -0.215 0.000 2.751 18 T HA 0.222 4.570 4.350 -0.004 0.000 0.279 18 T C 1.182 175.590 174.700 -0.486 0.000 0.941 18 T CA 0.214 61.927 62.100 -0.645 0.000 1.192 18 T CB -0.503 68.146 68.868 -0.365 0.000 0.883 18 T HN 0.688 nan 8.240 nan 0.000 0.534 19 G N 3.638 112.097 108.800 -0.569 0.000 2.395 19 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.300 19 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.300 19 G C -0.156 174.615 174.900 -0.215 0.000 0.998 19 G CA 0.039 44.937 45.100 -0.337 0.000 1.046 19 G HN 0.704 nan 8.290 nan 0.000 0.513 20 L N -0.341 120.766 121.223 -0.195 0.000 2.465 20 L HA 0.554 4.891 4.340 -0.004 0.000 0.257 20 L C -2.168 174.632 176.870 -0.118 0.000 0.988 20 L CA -2.458 52.303 54.840 -0.132 0.000 0.827 20 L CB 2.934 44.927 42.059 -0.110 0.000 1.397 20 L HN -0.060 nan 8.230 nan 0.000 0.410 21 P HA 0.178 nan 4.420 nan 0.000 0.275 21 P C -1.470 175.784 177.300 -0.076 0.000 1.227 21 P CA -0.226 62.818 63.100 -0.094 0.000 0.781 21 P CB 0.580 32.231 31.700 -0.082 0.000 0.906 22 N N 2.140 120.795 118.700 -0.076 0.000 2.884 22 N HA 0.148 4.885 4.740 -0.004 0.000 0.211 22 N C -3.186 172.299 175.510 -0.043 0.000 1.442 22 N CA -1.325 51.696 53.050 -0.049 0.000 0.757 22 N CB 0.885 39.350 38.487 -0.037 0.000 1.461 22 N HN 0.160 nan 8.380 nan 0.000 0.557 23 P HA 0.603 nan 4.420 nan 0.000 0.282 23 P C -0.805 176.493 177.300 -0.003 0.000 1.287 23 P CA -0.165 62.914 63.100 -0.035 0.000 0.792 23 P CB 1.498 33.165 31.700 -0.055 0.000 1.163 24 A N -1.018 121.810 122.820 0.012 0.000 2.594 24 A HA 0.733 5.051 4.320 -0.004 0.000 0.295 24 A C -1.387 176.195 177.584 -0.004 0.000 1.071 24 A CA -0.377 51.667 52.037 0.012 0.000 0.685 24 A CB 1.276 20.287 19.000 0.019 0.000 1.285 24 A HN 0.654 nan 8.150 nan 0.000 0.405 25 A N -0.220 122.582 122.820 -0.031 0.000 2.485 25 A HA 1.090 5.408 4.320 -0.004 0.000 0.292 25 A C -0.258 177.260 177.584 -0.110 0.000 1.147 25 A CA -0.160 51.816 52.037 -0.102 0.000 0.750 25 A CB 1.499 20.391 19.000 -0.180 0.000 1.331 25 A HN 2.721 nan 8.150 nan 0.000 0.419 26 A N -0.477 122.213 122.820 -0.217 0.000 2.612 26 A HA 0.790 5.107 4.320 -0.004 0.000 0.293 26 A C -1.853 175.572 177.584 -0.265 0.000 1.075 26 A CA -0.420 51.546 52.037 -0.118 0.000 0.680 26 A CB 0.774 19.814 19.000 0.067 0.000 1.279 26 A HN 0.928 nan 8.150 nan 0.000 0.411 27 F N -0.068 119.968 119.950 0.144 0.000 2.563 27 F HA 0.710 5.235 4.527 -0.004 0.000 0.316 27 F C 0.149 176.011 175.800 0.104 0.000 1.076 27 F CA -0.596 57.463 58.000 0.099 0.000 0.921 27 F CB 2.552 41.598 39.000 0.077 0.000 1.209 27 F HN 0.697 nan 8.300 nan 0.000 0.462 28 V N -0.566 119.522 119.914 0.290 0.000 2.971 28 V HA 0.781 4.898 4.120 -0.004 0.000 0.309 28 V C -1.338 174.816 176.094 0.100 0.000 1.130 28 V CA -0.750 61.650 62.300 0.166 0.000 0.964 28 V CB 1.869 33.767 31.823 0.125 0.000 1.029 28 V HN 0.874 nan 8.190 nan 0.000 0.427 29 E N 2.747 122.963 120.200 0.026 0.000 2.274 29 E HA 0.614 4.962 4.350 -0.004 0.000 0.269 29 E C -1.986 174.489 176.600 -0.207 0.000 0.891 29 E CA -0.823 55.555 56.400 -0.036 0.000 0.784 29 E CB 2.144 31.847 29.700 0.004 0.000 1.225 29 E HN 0.761 nan 8.360 nan 0.000 0.412 30 I N 4.222 124.708 120.570 -0.139 0.000 2.331 30 I HA 0.242 4.410 4.170 -0.004 0.000 0.292 30 I C 0.096 176.126 176.117 -0.146 0.000 0.998 30 I CA -0.165 61.022 61.300 -0.189 0.000 1.267 30 I CB 0.905 38.896 38.000 -0.014 0.000 1.386 30 I HN 0.527 nan 8.210 nan 0.000 0.476 31 H N 2.948 122.034 119.070 0.026 0.000 2.546 31 H HA 0.321 4.874 4.556 -0.004 0.000 0.365 31 H C 1.305 176.655 175.328 0.037 0.000 1.220 31 H CA -0.218 55.843 56.048 0.023 0.000 1.386 31 H CB 0.748 30.513 29.762 0.005 0.000 1.510 31 H HN 0.779 nan 8.280 nan 0.000 0.591 32 G N 0.303 109.210 108.800 0.177 0.000 2.498 32 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.219 32 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.219 32 G C 0.746 175.710 174.900 0.107 0.000 1.119 32 G CA 1.013 46.183 45.100 0.117 0.000 0.766 32 G HN 0.849 nan 8.290 nan 0.000 0.552 33 D N -0.902 119.561 120.400 0.106 0.000 2.388 33 D HA 0.217 4.855 4.640 -0.004 0.000 0.221 33 D C 1.436 177.772 176.300 0.060 0.000 1.133 33 D CA 0.180 54.226 54.000 0.077 0.000 0.831 33 D CB -0.447 40.386 40.800 0.054 0.000 0.962 33 D HN 0.373 nan 8.370 nan 0.000 0.502 34 G N 0.552 109.382 108.800 0.049 0.000 2.147 34 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.244 34 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.244 34 G C 0.300 175.106 174.900 -0.157 0.000 1.005 34 G CA 0.532 45.572 45.100 -0.101 0.000 0.713 34 G HN 0.792 nan 8.290 nan 0.000 0.515 35 S N -1.186 114.495 115.700 -0.031 0.000 2.798 35 S HA 1.036 5.504 4.470 -0.004 0.000 0.312 35 S C 0.000 174.540 174.600 -0.101 0.000 1.122 35 S CA 0.305 58.504 58.200 -0.001 0.000 0.949 35 S CB 2.701 65.977 63.200 0.126 0.000 1.235 35 S HN 2.113 nan 8.310 nan 0.000 0.552 36 A N 0.357 123.113 122.820 -0.106 0.000 2.586 36 A HA 0.733 5.051 4.320 -0.004 0.000 0.290 36 A C -1.825 175.713 177.584 -0.077 0.000 1.086 36 A CA -0.953 50.860 52.037 -0.373 0.000 0.665 36 A CB 0.751 19.609 19.000 -0.237 0.000 1.279 36 A HN 0.689 nan 8.150 nan 0.000 0.423 37 N N -0.582 118.063 118.700 -0.091 0.000 2.319 37 N HA 0.710 5.448 4.740 -0.004 0.000 0.305 37 N C -1.279 174.299 175.510 0.114 0.000 1.103 37 N CA -0.303 52.822 53.050 0.125 0.000 0.815 37 N CB 1.981 40.585 38.487 0.196 0.000 1.288 37 N HN 0.501 nan 8.380 nan 0.000 0.493 38 V N 1.580 121.589 119.914 0.158 0.000 2.638 38 V HA 0.526 4.644 4.120 -0.004 0.000 0.306 38 V C -0.771 175.405 176.094 0.135 0.000 1.052 38 V CA -0.648 61.786 62.300 0.223 0.000 0.885 38 V CB 1.678 33.711 31.823 0.349 0.000 0.999 38 V HN 0.508 nan 8.190 nan 0.000 0.424 39 M N 6.279 125.994 119.600 0.192 0.000 2.253 39 M HA 0.791 5.269 4.480 -0.004 0.000 0.314 39 M C -0.976 175.417 176.300 0.154 0.000 1.019 39 M CA -0.286 55.048 55.300 0.057 0.000 0.932 39 M CB 1.469 34.205 32.600 0.227 0.000 1.606 39 M HN 0.629 nan 8.290 nan 0.000 0.430 40 F N -1.241 118.806 119.950 0.162 0.000 2.628 40 F HA 0.743 5.268 4.527 -0.004 0.000 0.309 40 F C 0.705 176.589 175.800 0.140 0.000 1.108 40 F CA -1.225 56.832 58.000 0.096 0.000 0.971 40 F CB 0.936 39.971 39.000 0.058 0.000 1.279 40 F HN 0.536 nan 8.300 nan 0.000 0.441 41 G N 0.571 109.529 108.800 0.265 0.000 2.484 41 G HA2 0.213 4.171 3.960 -0.004 0.000 0.218 41 G HA3 0.213 4.171 3.960 -0.004 0.000 0.218 41 G C 0.659 175.705 174.900 0.243 0.000 1.130 41 G CA 0.274 45.498 45.100 0.206 0.000 0.784 41 G HN 1.043 nan 8.290 nan 0.000 0.543 42 A N 0.622 123.613 122.820 0.285 0.000 2.573 42 A HA 0.472 4.789 4.320 -0.004 0.000 0.250 42 A C 0.920 178.558 177.584 0.090 0.000 1.049 42 A CA 0.476 52.610 52.037 0.162 0.000 0.767 42 A CB -0.186 18.866 19.000 0.086 0.000 0.965 42 A HN 1.067 nan 8.150 nan 0.000 0.514 43 A N 3.292 126.134 122.820 0.037 0.000 2.409 43 A HA 0.451 4.768 4.320 -0.004 0.000 0.262 43 A C 0.214 177.682 177.584 -0.193 0.000 1.113 43 A CA -0.288 51.752 52.037 0.006 0.000 0.790 43 A CB 0.200 19.247 19.000 0.077 0.000 1.046 43 A HN 0.818 nan 8.150 nan 0.000 0.496 44 D N 2.775 122.935 120.400 -0.401 0.000 2.317 44 D HA 0.327 4.965 4.640 -0.004 0.000 0.234 44 D C 0.448 176.705 176.300 -0.072 0.000 1.112 44 D CA -0.253 53.503 54.000 -0.408 0.000 0.840 44 D CB 0.713 40.989 40.800 -0.874 0.000 1.078 44 D HN 0.504 nan 8.370 nan 0.000 0.486 45 I N 0.986 121.525 120.570 -0.051 0.000 3.816 45 I HA 0.488 4.656 4.170 -0.004 0.000 0.334 45 I C 0.955 177.076 176.117 0.006 0.000 1.551 45 I CA -0.492 60.814 61.300 0.011 0.000 1.153 45 I CB 0.335 38.340 38.000 0.008 0.000 1.197 45 I HN 0.513 nan 8.210 nan 0.000 0.439 46 G N 2.476 111.273 108.800 -0.004 0.000 2.278 46 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.210 46 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.210 46 G C 1.135 176.019 174.900 -0.027 0.000 1.000 46 G CA 0.337 45.438 45.100 0.001 0.000 0.635 46 G HN 0.528 nan 8.290 nan 0.000 0.495 47 Q N 1.480 121.248 119.800 -0.053 0.000 2.224 47 Q HA 0.273 4.611 4.340 -0.004 0.000 0.203 47 Q C 1.767 177.720 176.000 -0.078 0.000 0.970 47 Q CA 2.194 57.958 55.803 -0.066 0.000 0.865 47 Q CB -0.384 28.308 28.738 -0.076 0.000 0.922 47 Q HN 2.030 nan 8.270 nan 0.000 0.445 48 G N 0.876 109.615 108.800 -0.102 0.000 2.143 48 G HA2 -0.293 3.664 3.960 -0.004 0.000 0.175 48 G HA3 -0.293 3.664 3.960 -0.004 0.000 0.175 48 G C 0.848 175.656 174.900 -0.153 0.000 1.004 48 G CA 0.801 45.839 45.100 -0.104 0.000 0.671 48 G HN 0.578 nan 8.290 nan 0.000 0.512 49 S N -0.357 115.208 115.700 -0.226 0.000 2.387 49 S HA -0.015 4.453 4.470 -0.004 0.000 0.230 49 S C 2.523 176.961 174.600 -0.271 0.000 1.035 49 S CA 1.996 60.041 58.200 -0.257 0.000 1.014 49 S CB -0.770 62.258 63.200 -0.287 0.000 0.836 49 S HN 1.595 nan 8.310 nan 0.000 0.466 50 G N 1.189 109.741 108.800 -0.413 0.000 2.418 50 G HA2 -0.123 3.835 3.960 -0.004 0.000 0.217 50 G HA3 -0.123 3.835 3.960 -0.004 0.000 0.217 50 G C 1.487 176.462 174.900 0.126 0.000 1.158 50 G CA 1.357 46.352 45.100 -0.174 0.000 0.771 50 G HN 0.552 nan 8.290 nan 0.000 0.545 51 T N 1.465 116.059 114.554 0.067 0.000 2.777 51 T HA 0.096 4.444 4.350 -0.004 0.000 0.266 51 T C 2.830 177.596 174.700 0.110 0.000 1.040 51 T CA 1.341 63.541 62.100 0.167 0.000 1.141 51 T CB -0.310 68.630 68.868 0.120 0.000 0.868 51 T HN 0.358 nan 8.240 nan 0.000 0.444 52 A N 2.079 124.895 122.820 -0.007 0.000 1.877 52 A HA -0.102 4.216 4.320 -0.004 0.000 0.216 52 A C 2.268 179.826 177.584 -0.043 0.000 1.186 52 A CA 1.484 53.495 52.037 -0.045 0.000 0.620 52 A CB -0.586 18.356 19.000 -0.096 0.000 0.822 52 A HN 0.298 nan 8.150 nan 0.000 0.443 53 M N -0.185 119.344 119.600 -0.117 0.000 2.159 53 M HA -0.106 4.372 4.480 -0.004 0.000 0.263 53 M C 2.444 178.763 176.300 0.032 0.000 1.063 53 M CA 1.467 56.656 55.300 -0.185 0.000 1.110 53 M CB -1.788 30.425 32.600 -0.645 0.000 1.374 53 M HN 0.486 nan 8.290 nan 0.000 0.411 54 A N -0.129 122.785 122.820 0.156 0.000 1.877 54 A HA -0.195 4.122 4.320 -0.004 0.000 0.216 54 A C 2.169 179.907 177.584 0.257 0.000 1.186 54 A CA 1.546 53.715 52.037 0.221 0.000 0.620 54 A CB -0.731 18.425 19.000 0.260 0.000 0.822 54 A HN 0.593 nan 8.150 nan 0.000 0.443 55 Q N -0.646 119.305 119.800 0.251 0.000 2.124 55 Q HA -0.097 4.240 4.340 -0.004 0.000 0.202 55 Q C 2.034 178.079 176.000 0.075 0.000 0.977 55 Q CA 1.411 57.297 55.803 0.138 0.000 0.850 55 Q CB -0.295 28.421 28.738 -0.036 0.000 0.901 55 Q HN 0.754 nan 8.270 nan 0.000 0.429 56 I N 0.337 120.956 120.570 0.081 0.000 2.202 56 I HA -0.255 3.912 4.170 -0.004 0.000 0.242 56 I C 2.403 178.622 176.117 0.170 0.000 1.091 56 I CA 0.934 62.322 61.300 0.147 0.000 1.368 56 I CB -0.390 37.670 38.000 0.100 0.000 1.058 56 I HN 0.148 nan 8.210 nan 0.000 0.410 57 A N 0.766 123.656 122.820 0.116 0.000 1.933 57 A HA -0.153 4.164 4.320 -0.004 0.000 0.218 57 A C 2.535 180.185 177.584 0.110 0.000 1.175 57 A CA 1.823 53.925 52.037 0.108 0.000 0.628 57 A CB -0.780 18.281 19.000 0.102 0.000 0.814 57 A HN 0.436 nan 8.150 nan 0.000 0.444 58 A N -0.234 122.655 122.820 0.115 0.000 1.858 58 A HA -0.165 4.153 4.320 -0.004 0.000 0.216 58 A C 1.992 179.629 177.584 0.087 0.000 1.190 58 A CA 2.165 54.264 52.037 0.103 0.000 0.617 58 A CB -0.572 18.519 19.000 0.153 0.000 0.827 58 A HN 0.531 nan 8.150 nan 0.000 0.443 59 E N -0.120 120.109 120.200 0.049 0.000 2.038 59 E HA -0.230 4.118 4.350 -0.004 0.000 0.195 59 E C 1.970 178.633 176.600 0.105 0.000 1.000 59 E CA 1.839 58.216 56.400 -0.039 0.000 0.803 59 E CB -0.257 29.240 29.700 -0.338 0.000 0.750 59 E HN 0.561 nan 8.360 nan 0.000 0.448 60 E N -0.085 120.273 120.200 0.264 0.000 2.110 60 E HA -0.109 4.238 4.350 -0.004 0.000 0.193 60 E C 1.895 178.590 176.600 0.158 0.000 0.988 60 E CA 1.279 57.837 56.400 0.263 0.000 0.804 60 E CB -0.246 29.570 29.700 0.194 0.000 0.745 60 E HN 0.405 nan 8.360 nan 0.000 0.458 61 L N -1.376 119.934 121.223 0.145 0.000 2.375 61 L HA 0.217 4.554 4.340 -0.004 0.000 0.215 61 L C 1.312 178.326 176.870 0.239 0.000 1.108 61 L CA 0.398 55.338 54.840 0.166 0.000 0.830 61 L CB -0.033 42.090 42.059 0.107 0.000 0.959 61 L HN 0.423 nan 8.230 nan 0.000 0.457 62 G N 0.939 109.854 108.800 0.192 0.000 2.182 62 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.248 62 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.248 62 G C -0.166 174.865 174.900 0.220 0.000 1.042 62 G CA -0.006 45.247 45.100 0.255 0.000 0.775 62 G HN 0.205 nan 8.290 nan 0.000 0.501 63 L N -0.551 120.714 121.223 0.070 0.000 2.286 63 L HA 0.565 4.903 4.340 -0.004 0.000 0.265 63 L C -0.031 176.857 176.870 0.031 0.000 1.012 63 L CA -1.411 53.397 54.840 -0.053 0.000 0.818 63 L CB 1.034 42.971 42.059 -0.203 0.000 1.337 63 L HN -0.059 nan 8.230 nan 0.000 0.438 64 D N -0.177 120.235 120.400 0.020 0.000 2.382 64 D HA -0.025 4.612 4.640 -0.004 0.000 0.245 64 D C 0.455 176.811 176.300 0.094 0.000 1.120 64 D CA 0.081 54.124 54.000 0.072 0.000 0.890 64 D CB 1.063 41.896 40.800 0.055 0.000 1.201 64 D HN 0.432 nan 8.370 nan 0.000 0.433 65 Y N 2.559 122.870 120.300 0.020 0.000 2.114 65 Y HA -0.278 4.270 4.550 -0.004 0.000 0.282 65 Y C 1.615 177.535 175.900 0.034 0.000 1.165 65 Y CA 1.911 60.026 58.100 0.024 0.000 1.148 65 Y CB 0.070 38.542 38.460 0.020 0.000 0.972 65 Y HN 0.328 nan 8.280 nan 0.000 0.504 66 E N 0.400 120.572 120.200 -0.046 0.000 2.333 66 E HA -0.140 4.208 4.350 -0.004 0.000 0.198 66 E C 1.653 178.189 176.600 -0.108 0.000 1.007 66 E CA 1.294 57.615 56.400 -0.131 0.000 0.845 66 E CB -0.186 29.528 29.700 0.022 0.000 0.766 66 E HN 0.517 nan 8.360 nan 0.000 0.507 67 K N -0.145 120.213 120.400 -0.069 0.000 2.393 67 K HA 0.109 4.427 4.320 -0.004 0.000 0.193 67 K C 0.006 176.588 176.600 -0.030 0.000 1.026 67 K CA 0.012 56.278 56.287 -0.036 0.000 1.064 67 K CB 0.614 33.094 32.500 -0.033 0.000 0.833 67 K HN 0.062 nan 8.250 nan 0.000 0.521 68 I N 1.550 122.072 120.570 -0.081 0.000 2.365 68 I HA 0.095 4.263 4.170 -0.004 0.000 0.291 68 I C 0.152 176.263 176.117 -0.009 0.000 1.004 68 I CA -0.369 60.910 61.300 -0.036 0.000 1.311 68 I CB 0.770 38.748 38.000 -0.037 0.000 1.401 68 I HN 0.128 nan 8.210 nan 0.000 0.491 69 H N 6.042 125.113 119.070 0.002 0.000 2.492 69 H HA 0.633 5.186 4.556 -0.004 0.000 0.345 69 H C -1.585 173.775 175.328 0.054 0.000 1.136 69 H CA -0.518 55.538 56.048 0.013 0.000 1.202 69 H CB 2.391 32.166 29.762 0.021 0.000 1.524 69 H HN 0.302 nan 8.280 nan 0.000 0.506 70 V N 3.683 123.216 119.914 -0.636 0.000 2.735 70 V HA 0.309 4.427 4.120 -0.004 0.000 0.310 70 V C -0.417 175.427 176.094 -0.417 0.000 1.061 70 V CA -0.526 61.616 62.300 -0.263 0.000 0.913 70 V CB 2.284 34.183 31.823 0.126 0.000 1.005 70 V HN 0.898 nan 8.190 nan 0.000 0.428 71 T N 4.178 118.545 114.554 -0.313 0.000 2.881 71 T HA 0.661 5.009 4.350 -0.004 0.000 0.290 71 T C -1.228 173.231 174.700 -0.402 0.000 1.000 71 T CA -0.395 61.506 62.100 -0.332 0.000 0.978 71 T CB 1.233 70.017 68.868 -0.139 0.000 0.997 71 T HN 0.802 nan 8.240 nan 0.000 0.443 72 W N -0.038 121.044 121.300 -0.364 0.000 3.042 72 W HA 0.618 5.276 4.660 -0.003 0.000 0.342 72 W C 0.542 176.992 176.519 -0.114 0.000 1.240 72 W CA -0.968 56.173 57.345 -0.339 0.000 1.166 72 W CB 0.181 29.445 29.460 -0.327 0.000 1.469 72 W HN 0.980 nan 8.180 nan 0.000 0.579 73 G N 1.556 110.560 108.800 0.340 0.000 2.283 73 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.280 73 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.280 73 G C -0.504 174.453 174.900 0.095 0.000 1.029 73 G CA 0.607 45.860 45.100 0.255 0.000 0.840 73 G HN 0.792 nan 8.290 nan 0.000 0.505 74 D N -0.107 120.322 120.400 0.048 0.000 2.440 74 D HA 0.439 5.077 4.640 -0.004 0.000 0.252 74 D C 1.773 178.098 176.300 0.041 0.000 1.180 74 D CA 0.226 54.237 54.000 0.018 0.000 0.894 74 D CB 0.533 41.317 40.800 -0.026 0.000 1.111 74 D HN 0.169 nan 8.370 nan 0.000 0.544 75 T N 0.945 115.527 114.554 0.046 0.000 2.946 75 T HA -0.194 4.153 4.350 -0.004 0.000 0.271 75 T C 1.778 176.509 174.700 0.051 0.000 1.104 75 T CA 0.786 62.918 62.100 0.053 0.000 1.114 75 T CB -0.128 68.767 68.868 0.045 0.000 0.867 75 T HN 0.446 nan 8.240 nan 0.000 0.513 76 M N 1.297 120.918 119.600 0.036 0.000 2.288 76 M HA 0.088 4.566 4.480 -0.004 0.000 0.266 76 M C 1.667 177.991 176.300 0.039 0.000 1.072 76 M CA 1.252 56.571 55.300 0.031 0.000 1.132 76 M CB 0.236 32.843 32.600 0.013 0.000 1.386 76 M HN 0.324 nan 8.290 nan 0.000 0.432 77 V N -3.235 116.705 119.914 0.045 0.000 3.398 77 V HA 0.310 4.428 4.120 -0.004 0.000 0.298 77 V C 0.193 176.361 176.094 0.123 0.000 1.496 77 V CA 0.050 62.383 62.300 0.056 0.000 1.044 77 V CB -0.552 31.280 31.823 0.015 0.000 0.880 77 V HN 0.378 nan 8.190 nan 0.000 0.443 78 T N 0.002 114.636 114.554 0.134 0.000 2.841 78 T HA 0.687 5.034 4.350 -0.004 0.000 0.283 78 T C -2.929 171.874 174.700 0.171 0.000 1.000 78 T CA -1.970 60.235 62.100 0.174 0.000 0.977 78 T CB 2.265 71.187 68.868 0.090 0.000 0.979 78 T HN 0.221 nan 8.240 nan 0.000 0.446 79 P HA 0.176 nan 4.420 nan 0.000 0.274 79 P C -0.336 176.986 177.300 0.038 0.000 1.231 79 P CA -0.300 62.826 63.100 0.043 0.000 0.790 79 P CB 0.572 32.128 31.700 -0.239 0.000 0.951 80 D N 1.249 121.670 120.400 0.034 0.000 2.586 80 D HA -0.029 4.609 4.640 -0.004 0.000 0.234 80 D C 1.222 177.544 176.300 0.037 0.000 1.132 80 D CA 0.835 54.858 54.000 0.039 0.000 0.860 80 D CB 0.180 40.995 40.800 0.025 0.000 1.159 80 D HN 0.529 nan 8.370 nan 0.000 0.490 81 G N 2.317 111.154 108.800 0.062 0.000 3.453 81 G HA2 0.471 4.428 3.960 -0.004 0.000 0.263 81 G HA3 0.471 4.428 3.960 -0.004 0.000 0.263 81 G C 0.774 175.699 174.900 0.040 0.000 1.060 81 G CA 0.412 45.551 45.100 0.064 0.000 0.793 81 G HN 0.901 nan 8.290 nan 0.000 0.532 82 G N -0.361 108.458 108.800 0.032 0.000 2.877 82 G HA2 0.313 4.271 3.960 -0.004 0.000 0.279 82 G HA3 0.313 4.271 3.960 -0.004 0.000 0.279 82 G C 0.314 175.230 174.900 0.026 0.000 1.431 82 G CA -0.289 44.824 45.100 0.021 0.000 0.883 82 G HN 1.366 nan 8.290 nan 0.000 0.547 83 A N -0.527 122.305 122.820 0.020 0.000 2.371 83 A HA 0.686 5.004 4.320 -0.004 0.000 0.257 83 A C 0.908 178.501 177.584 0.015 0.000 1.089 83 A CA 0.919 52.968 52.037 0.021 0.000 0.794 83 A CB 0.481 19.492 19.000 0.019 0.000 1.029 83 A HN 1.537 nan 8.150 nan 0.000 0.488 84 T N 2.598 117.159 114.554 0.012 0.000 3.176 84 T HA 0.473 4.820 4.350 -0.004 0.000 0.301 84 T C 0.119 174.821 174.700 0.003 0.000 1.115 84 T CA 0.646 62.744 62.100 -0.003 0.000 1.027 84 T CB -1.028 67.830 68.868 -0.017 0.000 1.063 84 T HN 1.069 nan 8.240 nan 0.000 0.669 85 S N 0.929 116.635 115.700 0.010 0.000 2.636 85 S HA 0.688 5.156 4.470 -0.004 0.000 0.268 85 S C 0.290 174.914 174.600 0.040 0.000 1.159 85 S CA -0.405 57.809 58.200 0.024 0.000 0.815 85 S CB 1.087 64.304 63.200 0.029 0.000 1.130 85 S HN 1.199 nan 8.310 nan 0.000 0.471 86 A N 0.490 123.355 122.820 0.076 0.000 2.847 86 A HA -0.037 4.281 4.320 -0.004 0.000 0.263 86 A C 0.880 178.540 177.584 0.127 0.000 1.391 86 A CA 1.020 53.129 52.037 0.120 0.000 0.866 86 A CB -2.877 16.163 19.000 0.066 0.000 1.057 86 A HN 2.329 nan 8.150 nan 0.000 0.673 87 S N -2.158 113.593 115.700 0.084 0.000 3.491 87 S HA -0.337 4.130 4.470 -0.004 0.000 0.371 87 S C 1.095 175.709 174.600 0.024 0.000 0.980 87 S CA 1.851 60.075 58.200 0.039 0.000 1.204 87 S CB -1.340 61.895 63.200 0.058 0.000 0.915 87 S HN 1.586 nan 8.310 nan 0.000 0.482 88 R N -0.227 120.281 120.500 0.012 0.000 2.254 88 R HA 0.175 4.512 4.340 -0.004 0.000 0.193 88 R C 1.670 177.960 176.300 -0.017 0.000 0.929 88 R CA -0.132 55.970 56.100 0.004 0.000 1.038 88 R CB -0.124 30.186 30.300 0.017 0.000 1.009 88 R HN 0.293 nan 8.270 nan 0.000 0.512 89 Q N 1.256 121.033 119.800 -0.038 0.000 2.096 89 Q HA -0.098 4.240 4.340 -0.004 0.000 0.204 89 Q C 1.801 177.739 176.000 -0.102 0.000 0.982 89 Q CA 2.373 58.133 55.803 -0.071 0.000 0.850 89 Q CB -0.555 28.127 28.738 -0.094 0.000 0.901 89 Q HN 0.370 nan 8.270 nan 0.000 0.422 90 T N 2.007 116.505 114.554 -0.093 0.000 2.746 90 T HA -0.142 4.206 4.350 -0.004 0.000 0.267 90 T C 1.892 176.532 174.700 -0.099 0.000 1.039 90 T CA 1.237 63.276 62.100 -0.101 0.000 1.142 90 T CB -0.288 68.536 68.868 -0.073 0.000 0.866 90 T HN 0.161 nan 8.240 nan 0.000 0.444 91 L N 0.916 122.096 121.223 -0.071 0.000 1.993 91 L HA 0.136 4.474 4.340 -0.004 0.000 0.206 91 L C 2.162 178.974 176.870 -0.096 0.000 1.074 91 L CA 1.597 56.393 54.840 -0.075 0.000 0.746 91 L CB -0.662 41.388 42.059 -0.016 0.000 0.896 91 L HN 0.224 nan 8.230 nan 0.000 0.435 92 I N -0.921 119.647 120.570 -0.003 0.000 2.193 92 I HA -0.217 3.950 4.170 -0.004 0.000 0.240 92 I C 2.216 178.330 176.117 -0.005 0.000 1.084 92 I CA 1.630 62.983 61.300 0.089 0.000 1.365 92 I CB -0.837 37.232 38.000 0.116 0.000 1.064 92 I HN 0.266 nan 8.210 nan 0.000 0.410 93 T N 0.569 115.082 114.554 -0.068 0.000 2.904 93 T HA -0.047 4.301 4.350 -0.004 0.000 0.267 93 T C 1.909 176.486 174.700 -0.204 0.000 1.059 93 T CA 1.257 63.280 62.100 -0.129 0.000 1.137 93 T CB -0.520 68.243 68.868 -0.176 0.000 0.879 93 T HN 0.574 nan 8.240 nan 0.000 0.467 94 G N 1.963 110.640 108.800 -0.205 0.000 2.446 94 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.217 94 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.217 94 G C 1.680 176.447 174.900 -0.220 0.000 1.168 94 G CA 0.682 45.658 45.100 -0.207 0.000 0.771 94 G HN 0.379 nan 8.290 nan 0.000 0.551 95 N N 1.024 119.550 118.700 -0.291 0.000 2.244 95 N HA -0.005 4.733 4.740 -0.004 0.000 0.183 95 N C 2.419 177.783 175.510 -0.244 0.000 1.016 95 N CA 1.078 53.885 53.050 -0.406 0.000 0.866 95 N CB -0.400 37.539 38.487 -0.914 0.000 0.980 95 N HN 0.299 nan 8.380 nan 0.000 0.430 96 A N 0.245 122.980 122.820 -0.142 0.000 2.015 96 A HA -0.043 4.274 4.320 -0.004 0.000 0.219 96 A C 2.371 179.914 177.584 -0.069 0.000 1.163 96 A CA 1.004 53.006 52.037 -0.058 0.000 0.646 96 A CB -0.433 18.550 19.000 -0.029 0.000 0.806 96 A HN 0.108 nan 8.150 nan 0.000 0.448 97 V N -0.032 119.819 119.914 -0.104 0.000 2.407 97 V HA -0.179 3.938 4.120 -0.004 0.000 0.245 97 V C 2.362 178.428 176.094 -0.045 0.000 1.041 97 V CA 1.585 63.847 62.300 -0.062 0.000 1.040 97 V CB -0.531 31.225 31.823 -0.111 0.000 0.671 97 V HN 0.563 nan 8.190 nan 0.000 0.455 98 I N -0.277 120.235 120.570 -0.097 0.000 2.179 98 I HA -0.272 3.896 4.170 -0.004 0.000 0.242 98 I C 2.347 178.420 176.117 -0.074 0.000 1.088 98 I CA 1.692 62.927 61.300 -0.108 0.000 1.357 98 I CB -0.294 37.573 38.000 -0.222 0.000 1.051 98 I HN 0.265 nan 8.210 nan 0.000 0.409 99 L N 0.470 121.649 121.223 -0.073 0.000 2.046 99 L HA -0.218 4.120 4.340 -0.004 0.000 0.208 99 L C 2.867 179.738 176.870 0.000 0.000 1.077 99 L CA 1.393 56.214 54.840 -0.032 0.000 0.747 99 L CB -0.747 41.304 42.059 -0.013 0.000 0.896 99 L HN 0.246 nan 8.230 nan 0.000 0.432 100 A N -0.790 122.035 122.820 0.008 0.000 1.908 100 A HA -0.243 4.074 4.320 -0.004 0.000 0.218 100 A C 2.383 180.001 177.584 0.056 0.000 1.181 100 A CA 1.986 54.050 52.037 0.046 0.000 0.627 100 A CB -1.198 17.840 19.000 0.062 0.000 0.818 100 A HN 0.559 nan 8.150 nan 0.000 0.445 101 C N -1.192 118.133 119.300 0.042 0.000 2.435 101 C HA -0.026 4.432 4.460 -0.004 0.000 0.279 101 C C 2.833 177.850 174.990 0.045 0.000 1.321 101 C CA 0.917 59.966 59.018 0.051 0.000 1.752 101 C CB -1.357 26.413 27.740 0.050 0.000 1.959 101 C HN 0.594 nan 8.230 nan 0.000 0.500 102 R N 0.377 120.891 120.500 0.023 0.000 2.075 102 R HA -0.171 4.166 4.340 -0.004 0.000 0.232 102 R C 2.371 178.690 176.300 0.030 0.000 1.126 102 R CA 1.350 57.461 56.100 0.018 0.000 0.963 102 R CB -0.411 29.886 30.300 -0.005 0.000 0.858 102 R HN 0.635 nan 8.270 nan 0.000 0.435 103 Q N 0.432 120.254 119.800 0.037 0.000 2.050 103 Q HA -0.169 4.169 4.340 -0.004 0.000 0.202 103 Q C 2.057 178.088 176.000 0.052 0.000 0.980 103 Q CA 1.784 57.614 55.803 0.044 0.000 0.840 103 Q CB -0.116 28.655 28.738 0.055 0.000 0.898 103 Q HN 0.377 nan 8.270 nan 0.000 0.424 104 A N 0.915 123.772 122.820 0.061 0.000 1.978 104 A HA -0.211 4.107 4.320 -0.004 0.000 0.220 104 A C 1.900 179.523 177.584 0.066 0.000 1.170 104 A CA 1.744 53.821 52.037 0.066 0.000 0.636 104 A CB -0.366 18.677 19.000 0.071 0.000 0.810 104 A HN 0.341 nan 8.150 nan 0.000 0.448 105 K N -0.285 120.154 120.400 0.064 0.000 2.365 105 K HA -0.075 4.243 4.320 -0.004 0.000 0.199 105 K C 1.725 178.352 176.600 0.044 0.000 1.045 105 K CA 0.984 57.309 56.287 0.063 0.000 0.962 105 K CB -0.075 32.461 32.500 0.060 0.000 0.759 105 K HN 0.653 nan 8.250 nan 0.000 0.469 106 E N 0.099 120.322 120.200 0.039 0.000 2.048 106 E HA -0.243 4.105 4.350 -0.004 0.000 0.202 106 E C 2.123 178.741 176.600 0.030 0.000 1.021 106 E CA 2.163 58.581 56.400 0.031 0.000 0.825 106 E CB -0.372 29.346 29.700 0.031 0.000 0.756 106 E HN 0.461 nan 8.360 nan 0.000 0.454 107 T N 0.220 114.795 114.554 0.035 0.000 2.746 107 T HA -0.115 4.232 4.350 -0.004 0.000 0.267 107 T C 2.117 176.835 174.700 0.030 0.000 1.039 107 T CA 0.848 62.968 62.100 0.033 0.000 1.142 107 T CB -0.528 68.362 68.868 0.037 0.000 0.866 107 T HN 0.041 nan 8.240 nan 0.000 0.444 108 L N 1.182 122.427 121.223 0.036 0.000 2.042 108 L HA -0.047 4.291 4.340 -0.004 0.000 0.210 108 L C 3.363 180.232 176.870 -0.002 0.000 1.076 108 L CA 1.469 56.321 54.840 0.021 0.000 0.749 108 L CB -0.843 41.240 42.059 0.041 0.000 0.893 108 L HN 0.406 nan 8.230 nan 0.000 0.432 109 A N -0.187 122.639 122.820 0.010 0.000 1.930 109 A HA -0.223 4.094 4.320 -0.004 0.000 0.217 109 A C 2.410 180.004 177.584 0.015 0.000 1.175 109 A CA 1.745 53.788 52.037 0.009 0.000 0.627 109 A CB -0.388 18.622 19.000 0.015 0.000 0.815 109 A HN 0.328 nan 8.150 nan 0.000 0.443 110 K N -0.749 119.662 120.400 0.018 0.000 2.097 110 K HA -0.113 4.205 4.320 -0.004 0.000 0.205 110 K C 1.880 178.490 176.600 0.017 0.000 1.050 110 K CA 1.777 58.076 56.287 0.020 0.000 0.938 110 K CB -0.224 32.288 32.500 0.020 0.000 0.718 110 K HN 0.454 nan 8.250 nan 0.000 0.442 111 T N 0.573 115.134 114.554 0.013 0.000 2.812 111 T HA -0.036 4.311 4.350 -0.004 0.000 0.264 111 T C 1.882 176.584 174.700 0.004 0.000 1.042 111 T CA 1.101 63.207 62.100 0.009 0.000 1.140 111 T CB -0.187 68.686 68.868 0.009 0.000 0.870 111 T HN 0.357 nan 8.240 nan 0.000 0.445 112 A N 1.617 124.436 122.820 -0.003 0.000 1.933 112 A HA 0.197 4.514 4.320 -0.004 0.000 0.218 112 A C 2.661 180.262 177.584 0.029 0.000 1.175 112 A CA 1.730 53.766 52.037 -0.002 0.000 0.628 112 A CB -1.146 17.842 19.000 -0.020 0.000 0.814 112 A HN 0.490 nan 8.150 nan 0.000 0.444 113 A N 0.329 123.170 122.820 0.035 0.000 1.873 113 A HA -0.180 4.137 4.320 -0.004 0.000 0.218 113 A C 1.209 178.815 177.584 0.038 0.000 1.193 113 A CA 1.300 53.368 52.037 0.053 0.000 0.629 113 A CB -0.692 18.334 19.000 0.043 0.000 0.826 113 A HN 0.622 nan 8.150 nan 0.000 0.447 114 E N 0.117 120.329 120.200 0.022 0.000 2.030 114 E HA 0.066 4.413 4.350 -0.004 0.000 0.267 114 E C 0.079 176.680 176.600 0.002 0.000 1.172 114 E CA 0.339 56.745 56.400 0.011 0.000 1.080 114 E CB -0.350 29.355 29.700 0.008 0.000 1.080 114 E HN 0.488 nan 8.360 nan 0.000 0.446 115 K N 2.495 122.892 120.400 -0.005 0.000 3.351 115 K HA 0.023 4.340 4.320 -0.004 0.000 0.110 115 K C -1.066 175.495 176.600 -0.065 0.000 0.911 115 K CA -0.190 56.078 56.287 -0.031 0.000 0.974 115 K CB -0.262 32.225 32.500 -0.021 0.000 0.631 115 K HN 0.408 nan 8.250 nan 0.000 0.348 116 L N 2.166 123.363 121.223 -0.043 0.000 2.706 116 L HA -0.266 4.072 4.340 -0.004 0.000 0.666 116 L C -1.023 175.847 176.870 0.001 0.000 1.021 116 L CA 1.373 56.178 54.840 -0.058 0.000 1.360 116 L CB -1.146 40.828 42.059 -0.141 0.000 1.957 116 L HN 0.908 nan 8.230 nan 0.000 0.920 117 D N 0.914 121.362 120.400 0.079 0.000 3.099 117 D HA 0.104 4.741 4.640 -0.004 0.000 0.306 117 D C -0.072 176.294 176.300 0.111 0.000 1.243 117 D CA 0.206 54.308 54.000 0.170 0.000 0.700 117 D CB -0.068 40.985 40.800 0.423 0.000 1.282 117 D HN 0.652 nan 8.370 nan 0.000 0.463 118 C N -2.081 117.281 119.300 0.105 0.000 4.084 118 C HA 0.933 5.391 4.460 -0.004 0.000 0.262 118 C C 2.235 177.251 174.990 0.044 0.000 5.077 118 C CA 1.920 60.975 59.018 0.062 0.000 1.547 118 C CB 0.243 28.010 27.740 0.045 0.000 5.583 118 C HN 1.254 nan 8.230 nan 0.000 0.465 119 A N 2.086 124.922 122.820 0.027 0.000 1.836 119 A HA 0.157 4.474 4.320 -0.004 0.000 0.215 119 A C -1.478 176.105 177.584 -0.003 0.000 1.214 119 A CA 2.110 54.154 52.037 0.012 0.000 0.636 119 A CB -2.697 16.308 19.000 0.008 0.000 0.847 119 A HN 0.786 nan 8.150 nan 0.000 0.451 120 P HA 0.106 nan 4.420 nan 0.000 0.247 120 P C -0.527 176.717 177.300 -0.095 0.000 1.147 120 P CA 1.111 64.182 63.100 -0.048 0.000 0.964 120 P CB -0.138 31.536 31.700 -0.042 0.000 0.944 121 E N 2.371 122.512 120.200 -0.097 0.000 2.883 121 E HA 0.059 4.406 4.350 -0.004 0.000 0.355 121 E C -1.106 175.452 176.600 -0.071 0.000 0.939 121 E CA -0.462 55.860 56.400 -0.131 0.000 0.783 121 E CB 0.631 30.301 29.700 -0.049 0.000 1.361 121 E HN 0.018 nan 8.360 nan 0.000 0.413 122 E N 3.667 123.822 120.200 -0.076 0.000 1.858 122 E HA 0.128 4.476 4.350 -0.004 0.000 0.278 122 E C -0.010 176.605 176.600 0.025 0.000 1.172 122 E CA 0.098 56.488 56.400 -0.017 0.000 1.127 122 E CB 0.045 29.744 29.700 -0.002 0.000 1.084 122 E HN 0.430 nan 8.360 nan 0.000 0.455 123 L N 1.049 122.283 121.223 0.019 0.000 2.464 123 L HA 0.146 4.483 4.340 -0.004 0.000 0.264 123 L C -0.402 176.515 176.870 0.078 0.000 1.199 123 L CA 0.028 54.885 54.840 0.028 0.000 0.818 123 L CB 0.464 42.523 42.059 0.000 0.000 1.102 123 L HN 0.439 nan 8.230 nan 0.000 0.473 124 S N 3.671 119.444 115.700 0.121 0.000 2.881 124 S HA -0.092 4.375 4.470 -0.004 0.000 0.852 124 S C -0.795 173.982 174.600 0.296 0.000 0.877 124 S CA 0.398 58.736 58.200 0.231 0.000 1.464 124 S CB -1.231 62.080 63.200 0.184 0.000 1.049 124 S HN 0.791 nan 8.310 nan 0.000 0.322 125 F N 3.269 123.298 119.950 0.131 0.000 2.774 125 F HA 0.064 4.589 4.527 -0.004 0.000 0.264 125 F C 0.234 176.089 175.800 0.092 0.000 0.832 125 F CA -0.904 57.148 58.000 0.086 0.000 1.175 125 F CB 0.310 39.343 39.000 0.055 0.000 1.409 125 F HN 0.784 nan 8.300 nan 0.000 0.798 126 R N 3.606 124.295 120.500 0.315 0.000 3.422 126 R HA -0.205 4.133 4.340 -0.004 0.000 0.267 126 R C -0.570 175.810 176.300 0.133 0.000 1.074 126 R CA 1.263 57.428 56.100 0.108 0.000 0.718 126 R CB -1.491 28.749 30.300 -0.100 0.000 1.157 126 R HN 0.742 nan 8.270 nan 0.000 0.440 127 D N -0.234 120.300 120.400 0.225 0.000 2.746 127 D HA -0.161 4.477 4.640 -0.004 0.000 0.236 127 D C -0.545 175.966 176.300 0.352 0.000 1.129 127 D CA 1.802 55.985 54.000 0.306 0.000 0.691 127 D CB -1.110 39.785 40.800 0.158 0.000 1.077 127 D HN 0.773 nan 8.370 nan 0.000 0.432 128 N N -1.815 117.061 118.700 0.293 0.000 2.647 128 N HA 0.104 4.841 4.740 -0.004 0.000 0.259 128 N C -1.128 174.402 175.510 0.034 0.000 1.098 128 N CA -0.556 52.559 53.050 0.108 0.000 0.984 128 N CB 0.951 39.484 38.487 0.077 0.000 1.683 128 N HN -0.247 nan 8.380 nan 0.000 0.501 129 T N 1.235 115.740 114.554 -0.082 0.000 2.782 129 T HA 0.245 4.593 4.350 -0.004 0.000 0.298 129 T C 0.373 175.087 174.700 0.024 0.000 0.944 129 T CA -0.323 61.739 62.100 -0.062 0.000 1.001 129 T CB -0.043 68.744 68.868 -0.135 0.000 0.932 129 T HN 0.322 nan 8.240 nan 0.000 0.524 130 V N 4.790 124.742 119.914 0.063 0.000 2.530 130 V HA 0.160 4.277 4.120 -0.004 0.000 0.282 130 V C 1.189 177.343 176.094 0.100 0.000 1.048 130 V CA -0.532 61.822 62.300 0.090 0.000 0.997 130 V CB 0.399 32.276 31.823 0.090 0.000 0.987 130 V HN 0.853 nan 8.190 nan 0.000 0.477 131 F N 5.718 125.676 119.950 0.013 0.000 2.494 131 F HA -0.002 4.522 4.527 -0.004 0.000 0.298 131 F C 1.093 176.905 175.800 0.021 0.000 1.106 131 F CA 0.061 58.068 58.000 0.011 0.000 1.452 131 F CB -0.165 38.839 39.000 0.007 0.000 1.085 131 F HN 0.427 nan 8.300 nan 0.000 0.569 132 I N 1.451 121.938 120.570 -0.139 0.000 3.229 132 I HA -0.137 4.030 4.170 -0.004 0.000 0.341 132 I C 0.983 176.888 176.117 -0.353 0.000 1.181 132 I CA 1.657 62.841 61.300 -0.193 0.000 1.491 132 I CB 0.164 38.145 38.000 -0.032 0.000 1.281 132 I HN 0.434 nan 8.210 nan 0.000 0.524 133 T N 2.731 117.085 114.554 -0.334 0.000 4.885 133 T HA 0.293 4.640 4.350 -0.004 0.000 0.303 133 T C 0.139 174.721 174.700 -0.197 0.000 0.970 133 T CA 0.549 62.478 62.100 -0.284 0.000 0.529 133 T CB -1.318 67.297 68.868 -0.421 0.000 0.849 133 T HN 1.615 nan 8.240 nan 0.000 0.594 134 A N 0.410 123.127 122.820 -0.171 0.000 2.399 134 A HA 0.400 4.717 4.320 -0.004 0.000 0.208 134 A C -0.372 177.230 177.584 0.029 0.000 2.793 134 A CA 0.697 52.708 52.037 -0.044 0.000 1.473 134 A CB -0.085 18.910 19.000 -0.008 0.000 0.580 134 A HN 0.446 nan 8.150 nan 0.000 0.500 135 D N -0.429 119.998 120.400 0.044 0.000 2.328 135 D HA 0.485 5.122 4.640 -0.004 0.000 0.243 135 D C -2.454 173.968 176.300 0.204 0.000 1.324 135 D CA -1.178 52.932 54.000 0.184 0.000 0.966 135 D CB 1.630 42.643 40.800 0.356 0.000 1.324 135 D HN -0.072 nan 8.370 nan 0.000 0.549 136 P HA -0.122 nan 4.420 nan 0.000 0.227 136 P C 0.176 177.553 177.300 0.127 0.000 1.145 136 P CA 0.782 63.938 63.100 0.093 0.000 0.769 136 P CB 0.281 32.015 31.700 0.057 0.000 0.769 137 E N -0.308 119.984 120.200 0.153 0.000 2.855 137 E HA 0.184 4.531 4.350 -0.004 0.000 0.259 137 E C 0.398 177.083 176.600 0.142 0.000 1.390 137 E CA -0.458 56.011 56.400 0.114 0.000 1.069 137 E CB 0.062 29.808 29.700 0.076 0.000 1.172 137 E HN -0.188 nan 8.360 nan 0.000 0.668 138 R N -0.531 120.000 120.500 0.051 0.000 3.525 138 R HA -0.180 4.158 4.340 -0.004 0.000 0.276 138 R C 0.015 176.354 176.300 0.064 0.000 1.116 138 R CA 0.558 56.658 56.100 -0.001 0.000 0.745 138 R CB -2.249 27.956 30.300 -0.158 0.000 1.185 138 R HN 0.456 nan 8.270 nan 0.000 0.454 139 S N -0.235 115.505 115.700 0.067 0.000 2.647 139 S HA 0.516 4.983 4.470 -0.004 0.000 0.251 139 S C 0.410 175.034 174.600 0.039 0.000 1.320 139 S CA 0.461 58.702 58.200 0.067 0.000 0.968 139 S CB 0.587 63.816 63.200 0.047 0.000 1.005 139 S HN 0.383 nan 8.310 nan 0.000 0.576 140 M N 1.511 121.127 119.600 0.027 0.000 2.394 140 M HA 0.192 4.670 4.480 -0.004 0.000 0.267 140 M C -0.819 175.482 176.300 0.002 0.000 0.992 140 M CA -0.373 54.932 55.300 0.009 0.000 0.858 140 M CB 0.949 33.547 32.600 -0.003 0.000 2.027 140 M HN 0.829 nan 8.290 nan 0.000 0.508 141 T N 1.404 115.969 114.554 0.020 0.000 2.868 141 T HA 0.288 4.636 4.350 -0.004 0.000 0.292 141 T C 0.610 175.344 174.700 0.057 0.000 1.028 141 T CA -0.159 61.973 62.100 0.053 0.000 1.059 141 T CB 0.754 69.663 68.868 0.069 0.000 0.991 141 T HN 0.646 nan 8.240 nan 0.000 0.531 142 Y N 1.933 122.260 120.300 0.044 0.000 2.333 142 Y HA 0.077 4.625 4.550 -0.004 0.000 0.290 142 Y C 2.589 178.513 175.900 0.041 0.000 1.144 142 Y CA 1.868 59.996 58.100 0.046 0.000 1.228 142 Y CB -0.777 37.713 38.460 0.051 0.000 0.985 142 Y HN 0.931 nan 8.280 nan 0.000 0.542 143 G N -0.711 108.209 108.800 0.199 0.000 2.402 143 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.216 143 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.216 143 G C 1.503 176.458 174.900 0.091 0.000 1.162 143 G CA 0.872 46.050 45.100 0.129 0.000 0.777 143 G HN 0.419 nan 8.290 nan 0.000 0.539 144 E N -0.363 119.877 120.200 0.067 0.000 2.107 144 E HA -0.028 4.320 4.350 -0.004 0.000 0.191 144 E C 2.344 178.960 176.600 0.028 0.000 0.982 144 E CA 0.442 56.865 56.400 0.039 0.000 0.809 144 E CB -0.100 29.614 29.700 0.024 0.000 0.756 144 E HN 0.348 nan 8.360 nan 0.000 0.459 145 L N 0.621 121.852 121.223 0.014 0.000 2.056 145 L HA -0.129 4.209 4.340 -0.004 0.000 0.207 145 L C 1.995 178.885 176.870 0.032 0.000 1.078 145 L CA 1.592 56.422 54.840 -0.017 0.000 0.749 145 L CB -0.181 41.795 42.059 -0.138 0.000 0.901 145 L HN 0.084 nan 8.230 nan 0.000 0.433 146 M N -0.417 119.237 119.600 0.089 0.000 2.296 146 M HA -0.019 4.458 4.480 -0.004 0.000 0.265 146 M C 2.395 178.735 176.300 0.068 0.000 1.064 146 M CA 1.417 56.779 55.300 0.103 0.000 1.109 146 M CB -1.822 30.864 32.600 0.143 0.000 1.396 146 M HN 0.435 nan 8.290 nan 0.000 0.430 147 A N 0.297 123.151 122.820 0.056 0.000 1.902 147 A HA 0.001 4.319 4.320 -0.004 0.000 0.217 147 A C 2.448 180.051 177.584 0.032 0.000 1.181 147 A CA 2.107 54.169 52.037 0.041 0.000 0.623 147 A CB -0.872 18.149 19.000 0.035 0.000 0.818 147 A HN 0.456 nan 8.150 nan 0.000 0.443 148 A N -1.220 121.617 122.820 0.027 0.000 1.898 148 A HA -0.058 4.259 4.320 -0.004 0.000 0.216 148 A C 2.170 179.768 177.584 0.024 0.000 1.181 148 A CA 2.080 54.129 52.037 0.020 0.000 0.620 148 A CB -0.482 18.525 19.000 0.012 0.000 0.819 148 A HN 0.516 nan 8.150 nan 0.000 0.442 149 M N 0.107 119.726 119.600 0.031 0.000 2.080 149 M HA -0.162 4.316 4.480 -0.004 0.000 0.260 149 M C 2.038 178.360 176.300 0.035 0.000 1.068 149 M CA 2.337 57.659 55.300 0.037 0.000 1.109 149 M CB -0.330 32.302 32.600 0.053 0.000 1.342 149 M HN 0.447 nan 8.290 nan 0.000 0.405 150 K N -0.592 119.831 120.400 0.038 0.000 2.002 150 K HA -0.130 4.187 4.320 -0.004 0.000 0.209 150 K C 1.819 178.434 176.600 0.025 0.000 1.048 150 K CA 1.602 57.909 56.287 0.033 0.000 0.930 150 K CB -0.383 32.138 32.500 0.034 0.000 0.714 150 K HN 0.389 nan 8.250 nan 0.000 0.438 151 A N 0.633 123.466 122.820 0.022 0.000 2.076 151 A HA -0.100 4.218 4.320 -0.004 0.000 0.220 151 A C 2.048 179.642 177.584 0.016 0.000 1.160 151 A CA 1.874 53.922 52.037 0.017 0.000 0.653 151 A CB -0.525 18.484 19.000 0.015 0.000 0.801 151 A HN 0.502 nan 8.150 nan 0.000 0.455 152 A N -1.884 120.947 122.820 0.018 0.000 2.308 152 A HA 0.449 4.766 4.320 -0.004 0.000 0.217 152 A C 1.606 179.201 177.584 0.018 0.000 1.216 152 A CA 1.005 53.052 52.037 0.017 0.000 0.864 152 A CB -0.754 18.256 19.000 0.017 0.000 0.902 152 A HN 1.874 nan 8.150 nan 0.000 0.499 153 G N 0.046 108.857 108.800 0.020 0.000 2.272 153 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.280 153 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.280 153 G C -0.016 174.897 174.900 0.022 0.000 1.067 153 G CA 0.395 45.507 45.100 0.020 0.000 0.902 153 G HN 0.663 nan 8.290 nan 0.000 0.500 154 R N -1.137 119.379 120.500 0.027 0.000 2.740 154 R HA 0.796 5.134 4.340 -0.004 0.000 0.282 154 R C 0.096 176.418 176.300 0.038 0.000 0.969 154 R CA -0.777 55.342 56.100 0.031 0.000 0.918 154 R CB 1.517 31.836 30.300 0.030 0.000 1.175 154 R HN 0.288 nan 8.270 nan 0.000 0.464 155 M N 1.116 120.740 119.600 0.039 0.000 2.464 155 M HA 0.452 4.929 4.480 -0.004 0.000 0.308 155 M C -0.739 175.590 176.300 0.049 0.000 1.127 155 M CA -0.774 54.554 55.300 0.046 0.000 0.913 155 M CB 2.533 35.157 32.600 0.041 0.000 1.689 155 M HN 0.699 nan 8.290 nan 0.000 0.445 156 A N 3.106 125.960 122.820 0.057 0.000 2.621 156 A HA 0.615 4.932 4.320 -0.004 0.000 0.329 156 A C -0.530 177.084 177.584 0.050 0.000 1.458 156 A CA -0.562 51.511 52.037 0.059 0.000 1.052 156 A CB -0.458 18.588 19.000 0.077 0.000 1.142 156 A HN 0.667 nan 8.150 nan 0.000 0.523 157 V N -0.194 119.753 119.914 0.054 0.000 2.914 157 V HA 1.041 5.158 4.120 -0.004 0.000 0.314 157 V C 0.116 176.260 176.094 0.083 0.000 1.084 157 V CA -0.194 62.143 62.300 0.062 0.000 0.963 157 V CB 1.535 33.386 31.823 0.046 0.000 1.025 157 V HN 1.194 nan 8.190 nan 0.000 0.432 158 G N 0.753 109.625 108.800 0.120 0.000 2.720 158 G HA2 0.897 4.854 3.960 -0.004 0.000 0.295 158 G HA3 0.897 4.854 3.960 -0.004 0.000 0.295 158 G C -1.240 173.795 174.900 0.226 0.000 1.437 158 G CA -0.281 44.902 45.100 0.138 0.000 0.886 158 G HN 1.622 nan 8.290 nan 0.000 0.509 159 A N -0.371 122.566 122.820 0.196 0.000 2.393 159 A HA 0.997 5.315 4.320 -0.004 0.000 0.306 159 A C 0.024 177.636 177.584 0.047 0.000 1.050 159 A CA -0.071 52.080 52.037 0.191 0.000 0.724 159 A CB 1.956 21.146 19.000 0.317 0.000 1.248 159 A HN 1.998 nan 8.150 nan 0.000 0.424 160 G N 0.146 108.920 108.800 -0.044 0.000 2.660 160 G HA2 0.769 4.727 3.960 -0.004 0.000 0.294 160 G HA3 0.769 4.727 3.960 -0.004 0.000 0.294 160 G C -0.804 174.062 174.900 -0.057 0.000 1.369 160 G CA 0.032 45.114 45.100 -0.029 0.000 0.912 160 G HN 1.787 nan 8.290 nan 0.000 0.479 161 S N -0.817 114.880 115.700 -0.006 0.000 2.537 161 S HA 0.742 5.209 4.470 -0.004 0.000 0.270 161 S C -1.677 172.979 174.600 0.094 0.000 1.142 161 S CA -0.844 57.362 58.200 0.010 0.000 0.870 161 S CB 1.971 65.157 63.200 -0.024 0.000 1.112 161 S HN 1.312 nan 8.310 nan 0.000 0.466 162 Y N 1.529 121.793 120.300 -0.060 0.000 2.534 162 Y HA 0.737 5.284 4.550 -0.005 0.000 0.345 162 Y C -1.469 174.400 175.900 -0.051 0.000 1.031 162 Y CA -0.590 57.477 58.100 -0.055 0.000 1.022 162 Y CB 2.087 40.509 38.460 -0.063 0.000 1.292 162 Y HN 0.995 nan 8.280 nan 0.000 0.459 163 N N 5.130 123.350 118.700 -0.799 0.000 2.371 163 N HA 0.540 5.277 4.740 -0.004 0.000 0.291 163 N C -3.230 171.787 175.510 -0.821 0.000 1.053 163 N CA -2.142 50.570 53.050 -0.563 0.000 0.870 163 N CB 2.533 40.833 38.487 -0.311 0.000 1.503 163 N HN 0.241 nan 8.380 nan 0.000 0.485 164 P HA 0.052 nan 4.420 nan 0.000 0.267 164 P C -0.863 176.297 177.300 -0.234 0.000 1.200 164 P CA 0.089 63.038 63.100 -0.253 0.000 0.772 164 P CB 0.348 32.006 31.700 -0.069 0.000 0.855 165 N N 1.581 120.190 118.700 -0.151 0.000 2.439 165 N HA 0.204 4.942 4.740 -0.004 0.000 0.243 165 N C -0.565 174.893 175.510 -0.086 0.000 1.088 165 N CA -0.182 52.801 53.050 -0.112 0.000 0.940 165 N CB 0.095 38.546 38.487 -0.060 0.000 1.180 165 N HN 0.432 nan 8.380 nan 0.000 0.505 166 T N -0.322 114.166 114.554 -0.109 0.000 2.865 166 T HA 0.440 4.787 4.350 -0.004 0.000 0.294 166 T C -0.325 174.311 174.700 -0.107 0.000 1.119 166 T CA -0.677 61.353 62.100 -0.117 0.000 1.007 166 T CB 1.971 70.731 68.868 -0.181 0.000 1.225 166 T HN 0.074 nan 8.240 nan 0.000 0.515 167 T N 0.494 114.984 114.554 -0.107 0.000 2.908 167 T HA 0.727 5.075 4.350 -0.004 0.000 0.290 167 T C 0.645 175.281 174.700 -0.108 0.000 1.034 167 T CA -0.327 61.721 62.100 -0.087 0.000 1.010 167 T CB 1.326 70.160 68.868 -0.056 0.000 1.068 167 T HN 1.054 nan 8.240 nan 0.000 0.481 168 G N 0.995 109.742 108.800 -0.089 0.000 2.634 168 G HA2 0.544 4.502 3.960 -0.004 0.000 0.255 168 G HA3 0.544 4.502 3.960 -0.004 0.000 0.255 168 G C -0.702 174.150 174.900 -0.080 0.000 1.205 168 G CA -0.561 44.484 45.100 -0.092 0.000 0.884 168 G HN 0.649 nan 8.290 nan 0.000 0.549 169 L N 0.677 121.853 121.223 -0.078 0.000 2.309 169 L HA 0.531 4.868 4.340 -0.004 0.000 0.282 169 L C 0.840 177.687 176.870 -0.038 0.000 1.036 169 L CA -0.955 53.851 54.840 -0.057 0.000 0.806 169 L CB 1.675 43.696 42.059 -0.064 0.000 1.220 169 L HN 0.602 nan 8.230 nan 0.000 0.429 170 A N 5.173 127.979 122.820 -0.024 0.000 2.477 170 A HA 0.299 4.617 4.320 -0.004 0.000 0.246 170 A C -1.340 176.236 177.584 -0.013 0.000 1.078 170 A CA -0.988 51.039 52.037 -0.017 0.000 0.770 170 A CB -0.060 18.934 19.000 -0.010 0.000 1.011 170 A HN 0.653 nan 8.150 nan 0.000 0.494 171 P HA -0.138 nan 4.420 nan 0.000 0.221 171 P C 0.476 177.774 177.300 -0.003 0.000 1.150 171 P CA 1.250 64.345 63.100 -0.009 0.000 0.800 171 P CB 0.322 32.016 31.700 -0.010 0.000 0.787 172 E N 1.126 121.325 120.200 -0.002 0.000 2.046 172 E HA -0.122 4.225 4.350 -0.004 0.000 0.190 172 E C 1.332 177.936 176.600 0.005 0.000 0.982 172 E CA 1.502 57.903 56.400 0.002 0.000 0.800 172 E CB -0.656 29.045 29.700 0.001 0.000 0.756 172 E HN 0.466 nan 8.360 nan 0.000 0.449 173 N N -1.059 117.645 118.700 0.006 0.000 2.143 173 N HA 0.101 4.838 4.740 -0.004 0.000 0.222 173 N C 0.006 175.525 175.510 0.015 0.000 1.264 173 N CA -0.032 53.025 53.050 0.011 0.000 0.897 173 N CB 0.557 39.051 38.487 0.012 0.000 1.092 173 N HN -0.133 nan 8.380 nan 0.000 0.516 174 M N -0.025 119.580 119.600 0.008 0.000 2.751 174 M HA -0.167 4.310 4.480 -0.004 0.000 0.199 174 M C -0.547 175.759 176.300 0.010 0.000 0.550 174 M CA 0.549 55.853 55.300 0.006 0.000 0.640 174 M CB -2.919 29.691 32.600 0.017 0.000 2.351 174 M HN 0.538 nan 8.290 nan 0.000 0.613 175 S N -0.445 115.260 115.700 0.009 0.000 2.584 175 S HA 0.810 5.277 4.470 -0.004 0.000 0.273 175 S C 0.799 175.400 174.600 0.002 0.000 1.311 175 S CA 0.378 58.586 58.200 0.014 0.000 1.034 175 S CB 2.289 65.497 63.200 0.014 0.000 0.939 175 S HN 1.240 nan 8.310 nan 0.000 0.513 176 G N 0.831 109.637 108.800 0.010 0.000 2.339 176 G HA2 0.257 4.214 3.960 -0.004 0.000 0.275 176 G HA3 0.257 4.214 3.960 -0.004 0.000 0.275 176 G C -1.624 173.280 174.900 0.007 0.000 1.323 176 G CA -0.640 44.456 45.100 -0.005 0.000 0.927 176 G HN 0.747 nan 8.290 nan 0.000 0.486 177 I N 2.570 123.126 120.570 -0.023 0.000 2.697 177 I HA 0.288 4.456 4.170 -0.004 0.000 0.279 177 I C -1.349 174.698 176.117 -0.117 0.000 1.171 177 I CA -2.437 58.856 61.300 -0.012 0.000 1.135 177 I CB 0.523 38.521 38.000 -0.002 0.000 1.445 177 I HN 0.316 nan 8.210 nan 0.000 0.541 178 P HA -0.085 nan 4.420 nan 0.000 0.217 178 P C 0.040 176.765 177.300 -0.958 0.000 1.150 178 P CA 1.478 64.224 63.100 -0.591 0.000 0.832 178 P CB 0.313 31.636 31.700 -0.628 0.000 0.787 179 F N -0.641 119.178 119.950 -0.218 0.000 2.588 179 F HA 0.272 4.797 4.527 -0.004 0.000 0.310 179 F C 1.446 177.056 175.800 -0.317 0.000 1.082 179 F CA -0.908 56.845 58.000 -0.412 0.000 0.929 179 F CB 1.364 39.825 39.000 -0.898 0.000 1.254 179 F HN -0.231 nan 8.300 nan 0.000 0.455 180 E N -0.001 120.170 120.200 -0.048 0.000 2.474 180 E HA 0.330 4.678 4.350 -0.004 0.000 0.194 180 E C -0.388 176.218 176.600 0.010 0.000 1.041 180 E CA 0.341 56.742 56.400 0.002 0.000 0.874 180 E CB 1.246 30.960 29.700 0.025 0.000 0.914 180 E HN 0.276 nan 8.360 nan 0.000 0.498 181 V N 0.282 120.126 119.914 -0.116 0.000 3.098 181 V HA 0.361 4.478 4.120 -0.004 0.000 0.294 181 V C -2.157 173.783 176.094 -0.256 0.000 1.351 181 V CA -0.843 61.433 62.300 -0.040 0.000 0.999 181 V CB 1.753 33.593 31.823 0.029 0.000 1.104 181 V HN 0.209 nan 8.190 nan 0.000 0.438 182 Y N 2.583 122.914 120.300 0.052 0.000 2.499 182 Y HA 0.729 5.278 4.550 -0.002 0.000 0.347 182 Y C 0.488 176.332 175.900 -0.094 0.000 0.987 182 Y CA -0.585 57.439 58.100 -0.127 0.000 1.044 182 Y CB 2.607 41.032 38.460 -0.058 0.000 1.245 182 Y HN 0.573 nan 8.280 nan 0.000 0.461 183 S N 1.309 116.978 115.700 -0.052 0.000 2.608 183 S HA 0.626 5.093 4.470 -0.004 0.000 0.291 183 S C -1.482 172.998 174.600 -0.200 0.000 1.146 183 S CA -0.648 57.560 58.200 0.013 0.000 1.043 183 S CB 0.662 63.898 63.200 0.061 0.000 1.037 183 S HN 0.453 nan 8.310 nan 0.000 0.520 184 Y N -0.007 120.391 120.300 0.162 0.000 2.576 184 Y HA 0.746 5.292 4.550 -0.007 0.000 0.346 184 Y C 0.092 175.999 175.900 0.011 0.000 1.018 184 Y CA -0.806 57.364 58.100 0.116 0.000 1.050 184 Y CB 1.954 40.463 38.460 0.082 0.000 1.280 184 Y HN 0.819 nan 8.280 nan 0.000 0.474 185 A N 0.471 123.348 122.820 0.095 0.000 2.608 185 A HA 0.837 5.155 4.320 -0.004 0.000 0.292 185 A C -1.479 176.032 177.584 -0.121 0.000 1.066 185 A CA -0.736 51.202 52.037 -0.164 0.000 0.676 185 A CB 1.510 20.246 19.000 -0.439 0.000 1.277 185 A HN 0.545 nan 8.150 nan 0.000 0.413 186 T N 1.732 116.174 114.554 -0.187 0.000 2.991 186 T HA 0.693 5.040 4.350 -0.004 0.000 0.303 186 T C -0.581 174.051 174.700 -0.112 0.000 1.015 186 T CA 0.084 62.122 62.100 -0.102 0.000 1.007 186 T CB 1.477 70.308 68.868 -0.061 0.000 1.034 186 T HN 1.401 nan 8.240 nan 0.000 0.446 187 T N 1.200 115.713 114.554 -0.068 0.000 2.861 187 T HA 0.810 5.158 4.350 -0.004 0.000 0.287 187 T C -0.673 174.019 174.700 -0.014 0.000 1.003 187 T CA -0.804 61.277 62.100 -0.031 0.000 0.977 187 T CB 0.740 69.604 68.868 -0.008 0.000 0.996 187 T HN 0.490 nan 8.240 nan 0.000 0.448 188 I N 2.410 122.979 120.570 -0.001 0.000 2.433 188 I HA 0.701 4.868 4.170 -0.004 0.000 0.292 188 I C 0.088 176.211 176.117 0.011 0.000 1.001 188 I CA -1.205 60.095 61.300 -0.000 0.000 1.119 188 I CB 1.808 39.805 38.000 -0.006 0.000 1.289 188 I HN 0.972 nan 8.210 nan 0.000 0.438 189 A N 5.253 128.079 122.820 0.009 0.000 2.401 189 A HA 0.678 4.996 4.320 -0.004 0.000 0.310 189 A C -0.968 176.623 177.584 0.012 0.000 1.075 189 A CA -0.550 51.496 52.037 0.014 0.000 0.746 189 A CB 1.916 20.923 19.000 0.011 0.000 1.277 189 A HN 0.759 nan 8.150 nan 0.000 0.425 190 E N 0.919 121.128 120.200 0.015 0.000 2.187 190 E HA 0.612 4.960 4.350 -0.004 0.000 0.268 190 E C -1.016 175.590 176.600 0.009 0.000 0.896 190 E CA -0.633 55.774 56.400 0.012 0.000 0.766 190 E CB 1.739 31.447 29.700 0.013 0.000 1.142 190 E HN 0.853 nan 8.360 nan 0.000 0.408 191 V N 0.589 120.506 119.914 0.005 0.000 3.141 191 V HA 0.667 4.785 4.120 -0.004 0.000 0.312 191 V C -1.000 175.095 176.094 0.001 0.000 1.157 191 V CA -0.854 61.446 62.300 -0.000 0.000 1.041 191 V CB 1.906 33.723 31.823 -0.010 0.000 1.071 191 V HN 0.817 nan 8.190 nan 0.000 0.441 192 E N 0.857 121.056 120.200 -0.002 0.000 2.244 192 E HA 0.655 5.003 4.350 -0.004 0.000 0.260 192 E C -1.793 174.804 176.600 -0.004 0.000 0.884 192 E CA -0.620 55.780 56.400 0.001 0.000 0.777 192 E CB 2.203 31.904 29.700 0.002 0.000 1.197 192 E HN 0.757 nan 8.360 nan 0.000 0.416 193 V N 3.854 123.769 119.914 0.001 0.000 2.435 193 V HA 0.215 4.332 4.120 -0.004 0.000 0.290 193 V C -0.035 176.064 176.094 0.007 0.000 1.030 193 V CA -0.820 61.479 62.300 -0.001 0.000 0.881 193 V CB 1.599 33.425 31.823 0.005 0.000 0.983 193 V HN 0.699 nan 8.190 nan 0.000 0.445 194 D N 3.251 123.653 120.400 0.004 0.000 2.347 194 D HA 0.101 4.738 4.640 -0.004 0.000 0.235 194 D C 1.339 177.648 176.300 0.016 0.000 1.149 194 D CA 0.088 54.093 54.000 0.008 0.000 0.850 194 D CB 1.996 42.798 40.800 0.003 0.000 1.061 194 D HN 0.772 nan 8.370 nan 0.000 0.487 195 T N 0.831 115.398 114.554 0.022 0.000 3.007 195 T HA -0.064 4.284 4.350 -0.004 0.000 0.270 195 T C 1.124 175.840 174.700 0.027 0.000 1.107 195 T CA 0.923 63.042 62.100 0.030 0.000 1.118 195 T CB 0.085 68.971 68.868 0.031 0.000 0.889 195 T HN 0.456 nan 8.240 nan 0.000 0.506 196 E N 0.734 120.945 120.200 0.019 0.000 2.340 196 E HA 0.044 4.392 4.350 -0.004 0.000 0.198 196 E C 2.125 178.733 176.600 0.013 0.000 0.961 196 E CA 1.045 57.455 56.400 0.016 0.000 0.905 196 E CB 0.377 30.085 29.700 0.012 0.000 0.884 196 E HN 0.763 nan 8.360 nan 0.000 0.491 197 T N -3.413 111.147 114.554 0.011 0.000 2.990 197 T HA 0.277 4.624 4.350 -0.004 0.000 0.250 197 T C 1.624 176.328 174.700 0.006 0.000 1.041 197 T CA 0.437 62.541 62.100 0.007 0.000 1.010 197 T CB 0.829 69.698 68.868 0.002 0.000 1.003 197 T HN 0.208 nan 8.240 nan 0.000 0.499 198 G N 1.602 110.407 108.800 0.009 0.000 2.159 198 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.256 198 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.256 198 G C -0.222 174.670 174.900 -0.012 0.000 0.977 198 G CA 0.098 45.201 45.100 0.006 0.000 0.652 198 G HN 0.670 nan 8.290 nan 0.000 0.531 199 E N -0.261 119.933 120.200 -0.011 0.000 2.384 199 E HA 0.414 4.762 4.350 -0.004 0.000 0.266 199 E C -0.006 176.579 176.600 -0.024 0.000 1.012 199 E CA -0.007 56.381 56.400 -0.019 0.000 0.901 199 E CB 1.538 31.230 29.700 -0.013 0.000 0.967 199 E HN 0.160 nan 8.360 nan 0.000 0.435 200 V N 3.447 123.341 119.914 -0.034 0.000 2.407 200 V HA 0.146 4.263 4.120 -0.004 0.000 0.291 200 V C -0.554 175.523 176.094 -0.029 0.000 1.018 200 V CA -0.815 61.462 62.300 -0.038 0.000 0.842 200 V CB 1.659 33.445 31.823 -0.062 0.000 0.996 200 V HN 0.610 nan 8.190 nan 0.000 0.426 201 D N 3.584 123.972 120.400 -0.019 0.000 2.256 201 D HA 0.409 5.046 4.640 -0.004 0.000 0.240 201 D C -0.547 175.747 176.300 -0.010 0.000 1.062 201 D CA -0.196 53.796 54.000 -0.013 0.000 0.832 201 D CB 2.166 42.961 40.800 -0.008 0.000 1.135 201 D HN 0.272 nan 8.370 nan 0.000 0.484 202 V N 6.413 126.322 119.914 -0.008 0.000 2.368 202 V HA 0.127 4.245 4.120 -0.004 0.000 0.266 202 V C 1.529 177.626 176.094 0.005 0.000 1.045 202 V CA -0.228 62.071 62.300 -0.002 0.000 0.899 202 V CB 0.913 32.735 31.823 -0.001 0.000 1.006 202 V HN 0.548 nan 8.190 nan 0.000 0.470 203 L N 3.418 124.647 121.223 0.010 0.000 2.084 203 L HA 0.217 4.555 4.340 -0.004 0.000 0.202 203 L C 0.790 177.679 176.870 0.031 0.000 1.074 203 L CA 1.054 55.904 54.840 0.017 0.000 0.757 203 L CB -0.132 41.937 42.059 0.017 0.000 0.918 203 L HN 0.482 nan 8.230 nan 0.000 0.444 204 K N -0.534 119.890 120.400 0.040 0.000 2.502 204 K HA 0.654 4.972 4.320 -0.004 0.000 0.257 204 K C -1.534 175.107 176.600 0.070 0.000 0.938 204 K CA -0.497 55.834 56.287 0.072 0.000 0.819 204 K CB 3.414 35.968 32.500 0.089 0.000 1.333 204 K HN -0.287 nan 8.250 nan 0.000 0.434 205 V N 1.751 121.726 119.914 0.102 0.000 2.760 205 V HA 0.432 4.550 4.120 -0.004 0.000 0.309 205 V C -1.110 175.064 176.094 0.133 0.000 1.077 205 V CA -0.918 61.433 62.300 0.085 0.000 0.910 205 V CB 2.190 34.046 31.823 0.056 0.000 1.008 205 V HN 0.483 nan 8.190 nan 0.000 0.424 206 V N 2.769 122.737 119.914 0.091 0.000 2.407 206 V HA 0.573 4.691 4.120 -0.004 0.000 0.291 206 V C -0.164 175.973 176.094 0.072 0.000 1.018 206 V CA -0.175 62.182 62.300 0.096 0.000 0.842 206 V CB 1.916 33.761 31.823 0.038 0.000 0.996 206 V HN 0.851 nan 8.190 nan 0.000 0.426 207 S N 3.682 119.444 115.700 0.104 0.000 2.659 207 S HA 0.792 5.259 4.470 -0.004 0.000 0.312 207 S C -0.214 174.470 174.600 0.139 0.000 1.114 207 S CA -0.306 57.968 58.200 0.124 0.000 1.063 207 S CB 1.192 64.551 63.200 0.265 0.000 0.996 207 S HN 1.006 nan 8.310 nan 0.000 0.478 208 A N 4.126 126.920 122.820 -0.043 0.000 2.288 208 A HA 0.734 5.052 4.320 -0.004 0.000 0.320 208 A C -1.172 176.262 177.584 -0.250 0.000 1.217 208 A CA -0.487 51.533 52.037 -0.029 0.000 0.840 208 A CB 0.309 19.290 19.000 -0.033 0.000 1.179 208 A HN 0.908 nan 8.150 nan 0.000 0.504 209 H N 0.923 120.011 119.070 0.031 0.000 2.609 209 H HA 0.393 4.947 4.556 -0.002 0.000 0.344 209 H C -1.069 174.292 175.328 0.056 0.000 1.040 209 H CA -0.520 55.553 56.048 0.042 0.000 1.216 209 H CB 1.623 31.395 29.762 0.017 0.000 1.529 209 H HN 0.663 nan 8.280 nan 0.000 0.519 210 D N 3.186 123.682 120.400 0.160 0.000 2.352 210 D HA 0.057 4.695 4.640 -0.004 0.000 0.245 210 D C 0.701 177.093 176.300 0.154 0.000 1.224 210 D CA -0.354 53.737 54.000 0.153 0.000 0.879 210 D CB 0.672 41.593 40.800 0.201 0.000 1.057 210 D HN 0.387 nan 8.370 nan 0.000 0.491 211 V N 1.847 121.829 119.914 0.113 0.000 3.376 211 V HA 0.519 4.636 4.120 -0.004 0.000 0.313 211 V C 1.413 177.548 176.094 0.067 0.000 1.393 211 V CA 0.511 62.861 62.300 0.083 0.000 1.125 211 V CB -0.201 31.655 31.823 0.054 0.000 1.037 211 V HN 0.694 nan 8.190 nan 0.000 0.440 212 G N 0.834 109.681 108.800 0.078 0.000 5.356 212 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.309 212 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.309 212 G C 0.408 175.338 174.900 0.049 0.000 1.451 212 G CA 0.740 45.879 45.100 0.066 0.000 0.978 212 G HN 1.439 nan 8.290 nan 0.000 0.771 213 T N 3.493 118.072 114.554 0.041 0.000 3.041 213 T HA 0.620 4.968 4.350 -0.004 0.000 0.321 213 T C -3.115 171.592 174.700 0.012 0.000 1.184 213 T CA -0.135 61.980 62.100 0.026 0.000 1.050 213 T CB 2.624 71.512 68.868 0.032 0.000 1.159 213 T HN 0.452 nan 8.240 nan 0.000 0.469 214 P HA 0.332 nan 4.420 nan 0.000 0.286 214 P C 0.785 178.059 177.300 -0.043 0.000 1.269 214 P CA -0.594 62.493 63.100 -0.022 0.000 0.787 214 P CB 0.837 32.523 31.700 -0.024 0.000 0.920 215 I N 1.164 121.706 120.570 -0.047 0.000 2.500 215 I HA -0.010 4.157 4.170 -0.004 0.000 0.252 215 I C 0.934 176.997 176.117 -0.090 0.000 1.142 215 I CA 1.389 62.650 61.300 -0.065 0.000 1.451 215 I CB -0.965 37.004 38.000 -0.051 0.000 1.093 215 I HN 0.489 nan 8.210 nan 0.000 0.430 216 N N 0.573 119.224 118.700 -0.081 0.000 2.599 216 N HA 0.169 4.907 4.740 -0.004 0.000 0.283 216 N C 0.755 176.223 175.510 -0.071 0.000 1.160 216 N CA -0.226 52.769 53.050 -0.092 0.000 0.869 216 N CB 1.486 39.914 38.487 -0.100 0.000 1.448 216 N HN -0.053 nan 8.380 nan 0.000 0.535 217 R N 0.604 121.066 120.500 -0.064 0.000 2.096 217 R HA -0.142 4.195 4.340 -0.004 0.000 0.240 217 R C 1.746 178.017 176.300 -0.048 0.000 1.139 217 R CA 1.910 57.981 56.100 -0.048 0.000 0.952 217 R CB -0.208 30.068 30.300 -0.040 0.000 0.854 217 R HN 0.485 nan 8.270 nan 0.000 0.436 218 S N 0.363 116.033 115.700 -0.051 0.000 2.368 218 S HA -0.126 4.341 4.470 -0.004 0.000 0.225 218 S C 1.974 176.545 174.600 -0.048 0.000 1.030 218 S CA 1.196 59.369 58.200 -0.045 0.000 0.999 218 S CB -0.010 63.165 63.200 -0.043 0.000 0.844 218 S HN 0.209 nan 8.310 nan 0.000 0.459 219 M N 0.463 120.031 119.600 -0.054 0.000 2.159 219 M HA -0.071 4.407 4.480 -0.004 0.000 0.263 219 M C 2.104 178.365 176.300 -0.064 0.000 1.063 219 M CA 1.163 56.430 55.300 -0.055 0.000 1.110 219 M CB -0.510 32.056 32.600 -0.057 0.000 1.374 219 M HN 0.236 nan 8.290 nan 0.000 0.411 220 V N 0.518 120.393 119.914 -0.066 0.000 2.358 220 V HA -0.239 3.878 4.120 -0.004 0.000 0.246 220 V C 1.998 178.038 176.094 -0.091 0.000 1.047 220 V CA 1.829 64.083 62.300 -0.078 0.000 1.035 220 V CB -0.760 31.026 31.823 -0.061 0.000 0.658 220 V HN 0.489 nan 8.190 nan 0.000 0.452 221 E N 0.388 120.547 120.200 -0.069 0.000 2.153 221 E HA -0.154 4.193 4.350 -0.004 0.000 0.194 221 E C 2.314 178.871 176.600 -0.073 0.000 0.988 221 E CA 1.203 57.563 56.400 -0.066 0.000 0.811 221 E CB -0.435 29.238 29.700 -0.045 0.000 0.746 221 E HN 0.661 nan 8.360 nan 0.000 0.466 222 G N 0.941 109.702 108.800 -0.065 0.000 2.408 222 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.217 222 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.217 222 G C 1.542 176.398 174.900 -0.073 0.000 1.150 222 G CA 0.243 45.307 45.100 -0.059 0.000 0.776 222 G HN 0.062 nan 8.290 nan 0.000 0.542 223 Q N 0.306 120.050 119.800 -0.093 0.000 2.050 223 Q HA -0.024 4.313 4.340 -0.004 0.000 0.202 223 Q C 2.735 178.647 176.000 -0.146 0.000 0.980 223 Q CA 0.924 56.659 55.803 -0.114 0.000 0.840 223 Q CB -0.340 28.319 28.738 -0.131 0.000 0.898 223 Q HN 0.581 nan 8.270 nan 0.000 0.424 224 I N 0.671 121.129 120.570 -0.186 0.000 2.226 224 I HA -0.266 3.902 4.170 -0.004 0.000 0.245 224 I C 2.080 178.129 176.117 -0.112 0.000 1.100 224 I CA 1.224 62.389 61.300 -0.225 0.000 1.374 224 I CB -0.285 37.568 38.000 -0.245 0.000 1.057 224 I HN 0.236 nan 8.210 nan 0.000 0.413 225 E N 0.844 120.995 120.200 -0.081 0.000 2.106 225 E HA -0.136 4.211 4.350 -0.004 0.000 0.192 225 E C 2.322 178.896 176.600 -0.044 0.000 0.984 225 E CA 1.172 57.540 56.400 -0.053 0.000 0.806 225 E CB -0.317 29.353 29.700 -0.050 0.000 0.750 225 E HN 0.588 nan 8.360 nan 0.000 0.458 226 G N 0.886 109.656 108.800 -0.050 0.000 2.402 226 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.216 226 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.216 226 G C 1.592 176.471 174.900 -0.036 0.000 1.162 226 G CA 0.681 45.759 45.100 -0.037 0.000 0.777 226 G HN 0.372 nan 8.290 nan 0.000 0.539 227 G N 0.504 109.268 108.800 -0.060 0.000 2.418 227 G HA2 -0.161 3.797 3.960 -0.004 0.000 0.217 227 G HA3 -0.161 3.797 3.960 -0.004 0.000 0.217 227 G C 1.779 176.658 174.900 -0.035 0.000 1.158 227 G CA 1.225 46.290 45.100 -0.059 0.000 0.771 227 G HN 0.309 nan 8.290 nan 0.000 0.545 228 V N 0.919 120.817 119.914 -0.027 0.000 2.343 228 V HA -0.180 3.937 4.120 -0.004 0.000 0.247 228 V C 3.150 179.243 176.094 -0.001 0.000 1.051 228 V CA 2.338 64.635 62.300 -0.006 0.000 1.036 228 V CB -0.834 30.991 31.823 0.004 0.000 0.654 228 V HN 0.388 nan 8.190 nan 0.000 0.451 229 T N -0.486 114.065 114.554 -0.004 0.000 2.821 229 T HA -0.203 4.145 4.350 -0.004 0.000 0.267 229 T C 1.816 176.528 174.700 0.019 0.000 1.046 229 T CA 1.896 63.998 62.100 0.003 0.000 1.139 229 T CB -0.258 68.609 68.868 -0.002 0.000 0.871 229 T HN 0.396 nan 8.240 nan 0.000 0.454 230 M N 0.888 120.501 119.600 0.022 0.000 2.229 230 M HA 0.001 4.478 4.480 -0.004 0.000 0.264 230 M C 2.265 178.617 176.300 0.087 0.000 1.063 230 M CA 1.482 56.814 55.300 0.054 0.000 1.114 230 M CB -0.279 32.347 32.600 0.043 0.000 1.387 230 M HN 0.330 nan 8.290 nan 0.000 0.420 231 G N -0.254 108.570 108.800 0.040 0.000 2.394 231 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.214 231 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.214 231 G C 1.245 176.194 174.900 0.082 0.000 1.176 231 G CA 0.800 45.917 45.100 0.028 0.000 0.786 231 G HN 0.622 nan 8.290 nan 0.000 0.533 232 Q N 0.284 120.112 119.800 0.047 0.000 2.077 232 Q HA -0.062 4.276 4.340 -0.004 0.000 0.206 232 Q C 2.563 178.595 176.000 0.052 0.000 0.989 232 Q CA 2.097 57.923 55.803 0.038 0.000 0.853 232 Q CB -0.746 28.000 28.738 0.014 0.000 0.907 232 Q HN 0.336 nan 8.270 nan 0.000 0.418 233 G N 0.087 108.919 108.800 0.052 0.000 2.422 233 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.218 233 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.218 233 G C 1.197 176.127 174.900 0.049 0.000 1.146 233 G CA 0.629 45.740 45.100 0.019 0.000 0.769 233 G HN 0.510 nan 8.290 nan 0.000 0.547 234 F N 1.062 120.997 119.950 -0.026 0.000 2.091 234 F HA -0.176 4.348 4.527 -0.005 0.000 0.299 234 F C 2.580 178.369 175.800 -0.017 0.000 1.103 234 F CA 1.889 59.886 58.000 -0.005 0.000 1.228 234 F CB 0.053 39.058 39.000 0.008 0.000 0.984 234 F HN 0.027 nan 8.300 nan 0.000 0.477 235 V N 0.067 120.163 119.914 0.304 0.000 2.599 235 V HA -0.148 3.969 4.120 -0.004 0.000 0.245 235 V C 1.833 177.937 176.094 0.016 0.000 1.046 235 V CA 1.492 63.898 62.300 0.176 0.000 1.065 235 V CB -0.157 31.759 31.823 0.155 0.000 0.703 235 V HN 0.356 nan 8.190 nan 0.000 0.464 236 L N -1.854 119.364 121.223 -0.009 0.000 2.638 236 L HA 0.292 4.630 4.340 -0.004 0.000 0.232 236 L C 1.814 178.638 176.870 -0.077 0.000 1.099 236 L CA 0.484 55.293 54.840 -0.051 0.000 0.883 236 L CB 0.093 42.125 42.059 -0.045 0.000 1.136 236 L HN 0.252 nan 8.230 nan 0.000 0.492 237 M N -1.694 117.845 119.600 -0.102 0.000 2.227 237 M HA 0.177 4.654 4.480 -0.004 0.000 0.226 237 M C -0.039 176.102 176.300 -0.265 0.000 1.423 237 M CA 0.138 55.345 55.300 -0.155 0.000 1.055 237 M CB 0.884 33.397 32.600 -0.144 0.000 1.572 237 M HN -0.062 nan 8.290 nan 0.000 0.567 238 E N 2.834 122.844 120.200 -0.317 0.000 2.257 238 E HA 0.180 4.527 4.350 -0.004 0.000 0.278 238 E C -0.383 176.043 176.600 -0.290 0.000 1.049 238 E CA 0.220 56.295 56.400 -0.541 0.000 0.876 238 E CB 0.690 30.159 29.700 -0.385 0.000 1.035 238 E HN 0.131 nan 8.360 nan 0.000 0.419 239 E N 4.331 124.416 120.200 -0.192 0.000 2.428 239 E HA 0.119 4.466 4.350 -0.004 0.000 0.307 239 E C -1.142 175.575 176.600 0.195 0.000 0.902 239 E CA -0.512 55.904 56.400 0.028 0.000 0.799 239 E CB 0.824 30.494 29.700 -0.048 0.000 1.351 239 E HN 0.348 nan 8.360 nan 0.000 0.392 240 I N 3.552 124.255 120.570 0.223 0.000 2.441 240 I HA 0.179 4.346 4.170 -0.004 0.000 0.287 240 I C 0.305 176.458 176.117 0.061 0.000 1.049 240 I CA 0.209 61.590 61.300 0.135 0.000 1.381 240 I CB 1.081 39.092 38.000 0.018 0.000 1.409 240 I HN 0.623 nan 8.210 nan 0.000 0.523 241 E N 4.916 125.146 120.200 0.050 0.000 2.191 241 E HA 0.533 4.881 4.350 -0.004 0.000 0.274 241 E C -1.126 175.482 176.600 0.014 0.000 0.948 241 E CA -0.699 55.717 56.400 0.026 0.000 0.802 241 E CB 2.646 32.361 29.700 0.025 0.000 1.137 241 E HN 0.252 nan 8.360 nan 0.000 0.397 242 V N 2.973 122.891 119.914 0.008 0.000 2.495 242 V HA 0.166 4.283 4.120 -0.004 0.000 0.298 242 V C -0.056 176.040 176.094 0.003 0.000 1.031 242 V CA -1.071 61.232 62.300 0.004 0.000 0.871 242 V CB 1.701 33.525 31.823 0.001 0.000 0.988 242 V HN 0.611 nan 8.190 nan 0.000 0.432 243 N N 3.045 121.746 118.700 0.002 0.000 2.399 243 N HA 0.006 4.743 4.740 -0.004 0.000 0.259 243 N C 1.199 176.709 175.510 0.001 0.000 1.160 243 N CA 0.340 53.391 53.050 0.002 0.000 0.946 243 N CB 1.505 39.993 38.487 0.002 0.000 1.156 243 N HN 0.881 nan 8.380 nan 0.000 0.489 244 T N 0.664 115.219 114.554 0.002 0.000 3.227 244 T HA 0.003 4.351 4.350 -0.004 0.000 0.257 244 T C 1.327 176.028 174.700 0.002 0.000 1.162 244 T CA 0.619 62.720 62.100 0.002 0.000 1.051 244 T CB 0.155 69.024 68.868 0.002 0.000 0.953 244 T HN 0.503 nan 8.240 nan 0.000 0.535 245 K N 1.998 122.399 120.400 0.001 0.000 2.121 245 K HA 0.025 4.342 4.320 -0.004 0.000 0.203 245 K C 1.832 178.433 176.600 0.001 0.000 1.041 245 K CA 1.030 57.318 56.287 0.001 0.000 0.969 245 K CB 0.132 32.633 32.500 0.001 0.000 0.799 245 K HN 0.435 nan 8.250 nan 0.000 0.456 246 N N -1.099 117.601 118.700 0.001 0.000 2.184 246 N HA 0.096 4.833 4.740 -0.004 0.000 0.206 246 N C 0.729 176.239 175.510 -0.001 0.000 1.151 246 N CA 0.708 53.758 53.050 0.000 0.000 0.878 246 N CB 0.927 39.413 38.487 -0.000 0.000 1.014 246 N HN 0.344 nan 8.380 nan 0.000 0.512 247 G N -0.584 108.216 108.800 -0.000 0.000 2.148 247 G HA2 -0.183 3.775 3.960 -0.004 0.000 0.254 247 G HA3 -0.183 3.775 3.960 -0.004 0.000 0.254 247 G C 0.239 175.137 174.900 -0.003 0.000 0.981 247 G CA 0.265 45.364 45.100 -0.001 0.000 0.670 247 G HN 0.826 nan 8.290 nan 0.000 0.528 248 A N -0.289 122.529 122.820 -0.003 0.000 2.340 248 A HA 0.737 5.055 4.320 -0.004 0.000 0.268 248 A C 0.676 178.256 177.584 -0.005 0.000 1.100 248 A CA -0.379 51.655 52.037 -0.005 0.000 0.803 248 A CB 0.482 19.480 19.000 -0.003 0.000 1.043 248 A HN 0.710 nan 8.150 nan 0.000 0.488 249 I N 1.742 122.306 120.570 -0.010 0.000 2.496 249 I HA 0.047 4.215 4.170 -0.004 0.000 0.285 249 I C 1.066 177.182 176.117 -0.003 0.000 1.080 249 I CA 0.070 61.364 61.300 -0.011 0.000 1.404 249 I CB 1.172 39.155 38.000 -0.027 0.000 1.403 249 I HN 0.840 nan 8.210 nan 0.000 0.539 250 K N 3.978 124.382 120.400 0.006 0.000 2.243 250 K HA -0.005 4.313 4.320 -0.004 0.000 0.201 250 K C 0.310 176.922 176.600 0.020 0.000 1.051 250 K CA 0.686 56.980 56.287 0.012 0.000 0.970 250 K CB 0.008 32.516 32.500 0.014 0.000 0.755 250 K HN 0.638 nan 8.250 nan 0.000 0.465 251 N N 0.635 119.354 118.700 0.032 0.000 2.813 251 N HA 0.100 4.838 4.740 -0.004 0.000 0.282 251 N C -2.404 173.136 175.510 0.051 0.000 1.748 251 N CA -1.458 51.625 53.050 0.054 0.000 0.860 251 N CB 0.989 39.528 38.487 0.087 0.000 1.204 251 N HN -0.070 nan 8.380 nan 0.000 0.490 252 P HA -0.001 nan 4.420 nan 0.000 0.240 252 P C 0.215 177.515 177.300 -0.000 0.000 1.190 252 P CA 0.332 63.419 63.100 -0.022 0.000 0.781 252 P CB 0.334 32.019 31.700 -0.025 0.000 0.931 253 S N -0.912 114.808 115.700 0.032 0.000 2.652 253 S HA 0.306 4.774 4.470 -0.004 0.000 0.270 253 S C 1.419 176.065 174.600 0.076 0.000 1.243 253 S CA -0.687 57.537 58.200 0.040 0.000 0.999 253 S CB 0.708 63.927 63.200 0.031 0.000 0.973 253 S HN -0.185 nan 8.310 nan 0.000 0.544 254 M N 1.654 121.292 119.600 0.064 0.000 2.374 254 M HA -0.080 4.398 4.480 -0.004 0.000 0.264 254 M C 2.196 178.534 176.300 0.063 0.000 1.067 254 M CA 1.417 56.764 55.300 0.078 0.000 1.103 254 M CB -0.916 31.716 32.600 0.053 0.000 1.402 254 M HN 0.959 nan 8.290 nan 0.000 0.444 255 S N -0.403 115.325 115.700 0.046 0.000 2.496 255 S HA 0.007 4.475 4.470 -0.004 0.000 0.224 255 S C 1.551 176.169 174.600 0.030 0.000 0.996 255 S CA 0.379 58.597 58.200 0.030 0.000 0.927 255 S CB 0.002 63.215 63.200 0.021 0.000 0.774 255 S HN 0.461 nan 8.310 nan 0.000 0.524 256 K N -0.723 119.709 120.400 0.054 0.000 2.380 256 K HA 0.235 4.553 4.320 -0.004 0.000 0.198 256 K C -0.726 175.928 176.600 0.089 0.000 1.070 256 K CA -0.106 56.214 56.287 0.054 0.000 1.040 256 K CB 0.492 33.023 32.500 0.052 0.000 0.903 256 K HN 0.426 nan 8.250 nan 0.000 0.549 257 Y N 2.452 122.746 120.300 -0.011 0.000 2.478 257 Y HA 0.246 4.794 4.550 -0.004 0.000 0.329 257 Y C -0.720 175.173 175.900 -0.012 0.000 0.967 257 Y CA -1.604 56.487 58.100 -0.015 0.000 1.255 257 Y CB 0.504 38.956 38.460 -0.014 0.000 1.103 257 Y HN -0.154 nan 8.280 nan 0.000 0.497 258 I N 8.283 128.631 120.570 -0.370 0.000 2.396 258 I HA 0.185 4.353 4.170 -0.004 0.000 0.289 258 I C 0.321 176.257 176.117 -0.301 0.000 1.056 258 I CA -0.334 60.810 61.300 -0.261 0.000 1.365 258 I CB -0.320 37.567 38.000 -0.187 0.000 1.407 258 I HN 0.586 nan 8.210 nan 0.000 0.509 259 I N 5.233 125.725 120.570 -0.130 0.000 2.797 259 I HA 0.656 4.824 4.170 -0.004 0.000 0.307 259 I C -2.627 173.465 176.117 -0.041 0.000 1.033 259 I CA -2.526 58.732 61.300 -0.069 0.000 1.071 259 I CB 1.670 39.683 38.000 0.021 0.000 1.255 259 I HN 0.209 nan 8.210 nan 0.000 0.445 260 P HA 0.092 nan 4.420 nan 0.000 0.266 260 P C -0.495 176.799 177.300 -0.010 0.000 1.195 260 P CA 0.021 63.110 63.100 -0.019 0.000 0.768 260 P CB 0.648 32.342 31.700 -0.010 0.000 0.838 261 S N 1.418 117.111 115.700 -0.012 0.000 2.730 261 S HA 0.210 4.677 4.470 -0.004 0.000 0.284 261 S C 1.256 175.851 174.600 -0.007 0.000 1.153 261 S CA -0.552 57.644 58.200 -0.007 0.000 0.995 261 S CB 0.652 63.848 63.200 -0.008 0.000 1.058 261 S HN 0.516 nan 8.310 nan 0.000 0.552 262 N N 0.948 119.644 118.700 -0.006 0.000 2.381 262 N HA -0.154 4.584 4.740 -0.004 0.000 0.182 262 N C 1.053 176.558 175.510 -0.009 0.000 1.025 262 N CA 0.818 53.864 53.050 -0.007 0.000 0.888 262 N CB -0.543 37.940 38.487 -0.006 0.000 0.965 262 N HN 0.691 nan 8.380 nan 0.000 0.438 263 R N -0.226 120.269 120.500 -0.008 0.000 2.310 263 R HA 0.141 4.479 4.340 -0.004 0.000 0.202 263 R C 0.384 176.679 176.300 -0.009 0.000 0.933 263 R CA 0.365 56.460 56.100 -0.008 0.000 1.054 263 R CB 0.274 30.570 30.300 -0.007 0.000 0.985 263 R HN 0.295 nan 8.270 nan 0.000 0.489 264 D N 0.233 120.627 120.400 -0.010 0.000 2.324 264 D HA 0.015 4.653 4.640 -0.004 0.000 0.212 264 D C 0.503 176.797 176.300 -0.010 0.000 0.984 264 D CA 0.365 54.358 54.000 -0.012 0.000 0.885 264 D CB 0.421 41.212 40.800 -0.015 0.000 0.996 264 D HN -0.120 nan 8.370 nan 0.000 0.505 265 V N 4.743 124.651 119.914 -0.010 0.000 2.694 265 V HA 0.019 4.136 4.120 -0.004 0.000 0.306 265 V C -1.464 174.624 176.094 -0.010 0.000 1.054 265 V CA -0.391 61.902 62.300 -0.011 0.000 1.161 265 V CB 0.687 32.501 31.823 -0.014 0.000 0.916 265 V HN 0.112 nan 8.190 nan 0.000 0.490 266 P HA 0.247 nan 4.420 nan 0.000 0.297 266 P C -0.536 176.755 177.300 -0.014 0.000 1.307 266 P CA -0.801 62.298 63.100 -0.002 0.000 0.773 266 P CB 0.815 32.521 31.700 0.010 0.000 1.265 267 E N 0.058 120.256 120.200 -0.004 0.000 2.299 267 E HA 0.223 4.570 4.350 -0.004 0.000 0.272 267 E C -0.593 175.971 176.600 -0.059 0.000 1.043 267 E CA -0.154 56.220 56.400 -0.042 0.000 0.895 267 E CB -0.128 29.595 29.700 0.038 0.000 1.011 267 E HN 0.265 nan 8.360 nan 0.000 0.432 268 I N 5.114 125.587 120.570 -0.162 0.000 2.382 268 I HA 0.178 4.345 4.170 -0.004 0.000 0.285 268 I C -0.927 175.055 176.117 -0.226 0.000 1.007 268 I CA -0.741 60.494 61.300 -0.108 0.000 1.142 268 I CB 1.018 38.981 38.000 -0.061 0.000 1.289 268 I HN 0.541 nan 8.210 nan 0.000 0.453 269 H N 3.741 122.818 119.070 0.011 0.000 2.623 269 H HA 0.312 4.865 4.556 -0.004 0.000 0.299 269 H C 0.061 175.404 175.328 0.024 0.000 1.052 269 H CA -0.443 55.612 56.048 0.013 0.000 1.231 269 H CB 1.021 30.789 29.762 0.010 0.000 1.389 269 H HN 0.533 nan 8.280 nan 0.000 0.469 270 S N 3.454 119.210 115.700 0.093 0.000 2.585 270 S HA 0.618 5.086 4.470 -0.004 0.000 0.277 270 S C -0.078 174.578 174.600 0.093 0.000 1.241 270 S CA -0.827 57.428 58.200 0.091 0.000 1.041 270 S CB 1.066 64.289 63.200 0.039 0.000 0.987 270 S HN 0.501 nan 8.310 nan 0.000 0.512 271 I N 2.147 122.783 120.570 0.110 0.000 2.478 271 I HA 0.260 4.427 4.170 -0.004 0.000 0.287 271 I C -1.419 174.754 176.117 0.094 0.000 1.042 271 I CA -0.849 60.501 61.300 0.082 0.000 1.067 271 I CB 1.783 39.820 38.000 0.062 0.000 1.233 271 I HN 0.430 nan 8.210 nan 0.000 0.431 272 L N 7.565 128.826 121.223 0.064 0.000 2.261 272 L HA 0.379 4.716 4.340 -0.004 0.000 0.289 272 L C -0.055 176.846 176.870 0.052 0.000 1.059 272 L CA -0.209 54.668 54.840 0.062 0.000 0.816 272 L CB 1.187 43.266 42.059 0.033 0.000 1.191 272 L HN 0.255 nan 8.230 nan 0.000 0.431 273 V N 3.754 123.707 119.914 0.065 0.000 2.427 273 V HA 0.382 4.500 4.120 -0.004 0.000 0.286 273 V C 0.215 176.340 176.094 0.052 0.000 1.034 273 V CA -0.810 61.520 62.300 0.050 0.000 0.893 273 V CB 1.629 33.480 31.823 0.047 0.000 0.982 273 V HN 0.692 nan 8.190 nan 0.000 0.452 274 E N 2.494 122.716 120.200 0.037 0.000 2.222 274 E HA 0.700 5.047 4.350 -0.004 0.000 0.272 274 E C -0.641 175.982 176.600 0.038 0.000 0.982 274 E CA -0.487 55.936 56.400 0.038 0.000 0.842 274 E CB 1.941 31.656 29.700 0.026 0.000 1.144 274 E HN 0.778 nan 8.360 nan 0.000 0.397 275 S N 1.348 117.076 115.700 0.047 0.000 2.546 275 S HA 0.452 4.919 4.470 -0.004 0.000 0.274 275 S C -0.662 173.965 174.600 0.045 0.000 1.121 275 S CA -1.169 57.058 58.200 0.045 0.000 0.887 275 S CB 1.963 65.203 63.200 0.067 0.000 1.094 275 S HN 0.300 nan 8.310 nan 0.000 0.474 276 E N 0.262 120.483 120.200 0.036 0.000 2.232 276 E HA 0.669 5.017 4.350 -0.004 0.000 0.265 276 E C 1.097 177.721 176.600 0.039 0.000 1.001 276 E CA -0.110 56.310 56.400 0.034 0.000 0.870 276 E CB 1.054 30.768 29.700 0.024 0.000 1.175 276 E HN 1.337 nan 8.360 nan 0.000 0.407 277 G N 0.713 109.533 108.800 0.034 0.000 2.241 277 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.244 277 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.244 277 G C 0.750 175.672 174.900 0.037 0.000 0.998 277 G CA 0.072 45.192 45.100 0.033 0.000 0.621 277 G HN 0.781 nan 8.290 nan 0.000 0.519 278 G N 1.189 110.016 108.800 0.045 0.000 2.368 278 G HA2 0.382 4.339 3.960 -0.004 0.000 0.233 278 G HA3 0.382 4.339 3.960 -0.004 0.000 0.233 278 G C -0.153 174.755 174.900 0.014 0.000 1.267 278 G CA 0.364 45.490 45.100 0.044 0.000 0.873 278 G HN 0.375 nan 8.290 nan 0.000 0.539 279 P HA 0.057 nan 4.420 nan 0.000 0.241 279 P C 1.152 178.397 177.300 -0.092 0.000 1.191 279 P CA 0.593 63.692 63.100 -0.003 0.000 0.771 279 P CB 0.325 32.066 31.700 0.069 0.000 0.929 280 G N 2.118 110.867 108.800 -0.086 0.000 2.621 280 G HA2 0.301 4.258 3.960 -0.004 0.000 0.271 280 G HA3 0.301 4.258 3.960 -0.004 0.000 0.271 280 G C -2.430 172.360 174.900 -0.183 0.000 1.236 280 G CA -1.398 43.612 45.100 -0.150 0.000 0.958 280 G HN 0.003 nan 8.290 nan 0.000 0.512 281 P HA 0.020 nan 4.420 nan 0.000 0.261 281 P C -0.431 176.842 177.300 -0.045 0.000 1.203 281 P CA 0.325 63.295 63.100 -0.217 0.000 0.767 281 P CB -0.108 31.528 31.700 -0.106 0.000 0.785 282 F N 2.674 122.571 119.950 -0.088 0.000 3.069 282 F HA -0.213 4.311 4.527 -0.005 0.000 0.285 282 F C 1.515 177.283 175.800 -0.053 0.000 0.827 282 F CA 1.540 59.499 58.000 -0.069 0.000 1.108 282 F CB -2.582 36.377 39.000 -0.069 0.000 1.252 282 F HN 0.659 nan 8.300 nan 0.000 0.483 283 G N -1.162 107.655 108.800 0.029 0.000 2.136 283 G HA2 0.102 4.060 3.960 -0.004 0.000 0.242 283 G HA3 0.102 4.060 3.960 -0.004 0.000 0.242 283 G C 0.241 175.164 174.900 0.039 0.000 0.989 283 G CA 0.010 45.127 45.100 0.029 0.000 0.682 283 G HN 1.564 nan 8.290 nan 0.000 0.522 284 A N -0.011 122.830 122.820 0.035 0.000 2.327 284 A HA 0.766 5.084 4.320 -0.004 0.000 0.283 284 A C 0.490 178.080 177.584 0.009 0.000 1.127 284 A CA 0.620 52.674 52.037 0.028 0.000 0.810 284 A CB 0.608 19.626 19.000 0.029 0.000 1.066 284 A HN 1.124 nan 8.150 nan 0.000 0.492 285 K N 1.458 121.870 120.400 0.020 0.000 2.433 285 K HA 0.719 5.036 4.320 -0.004 0.000 0.252 285 K C 0.261 176.867 176.600 0.010 0.000 1.015 285 K CA -0.495 55.802 56.287 0.017 0.000 0.860 285 K CB 1.262 33.787 32.500 0.041 0.000 1.359 285 K HN 0.693 nan 8.250 nan 0.000 0.452 286 G N -0.274 108.529 108.800 0.005 0.000 2.544 286 G HA2 0.270 4.228 3.960 -0.004 0.000 0.242 286 G HA3 0.270 4.228 3.960 -0.004 0.000 0.242 286 G C 0.000 174.899 174.900 -0.001 0.000 1.247 286 G CA -0.499 44.600 45.100 -0.002 0.000 0.840 286 G HN 0.390 nan 8.290 nan 0.000 0.578 287 V N 1.305 121.197 119.914 -0.037 0.000 3.400 287 V HA 0.236 4.354 4.120 -0.004 0.000 0.281 287 V C 2.129 178.150 176.094 -0.123 0.000 1.617 287 V CA 1.419 63.679 62.300 -0.066 0.000 1.044 287 V CB -0.161 31.617 31.823 -0.074 0.000 0.858 287 V HN 0.918 nan 8.190 nan 0.000 0.425 288 G N 0.578 109.313 108.800 -0.108 0.000 2.553 288 G HA2 -0.290 3.667 3.960 -0.004 0.000 0.218 288 G HA3 -0.290 3.667 3.960 -0.004 0.000 0.218 288 G C 1.167 175.969 174.900 -0.164 0.000 1.195 288 G CA 1.701 46.730 45.100 -0.119 0.000 0.779 288 G HN 0.612 nan 8.290 nan 0.000 0.577 289 E N 0.476 120.532 120.200 -0.239 0.000 2.140 289 E HA -0.004 4.344 4.350 -0.004 0.000 0.191 289 E C -0.113 176.227 176.600 -0.433 0.000 0.973 289 E CA 0.240 56.415 56.400 -0.375 0.000 0.829 289 E CB -0.101 29.258 29.700 -0.568 0.000 0.781 289 E HN 0.335 nan 8.360 nan 0.000 0.466 290 P HA -0.188 nan 4.420 nan 0.000 0.217 290 P C 1.083 178.358 177.300 -0.041 0.000 1.148 290 P CA 1.691 64.665 63.100 -0.209 0.000 0.828 290 P CB 0.006 31.681 31.700 -0.042 0.000 0.783 291 A N -1.144 121.590 122.820 -0.145 0.000 2.024 291 A HA -0.184 4.133 4.320 -0.004 0.000 0.220 291 A C 2.053 179.587 177.584 -0.083 0.000 1.164 291 A CA 1.522 53.424 52.037 -0.225 0.000 0.643 291 A CB -1.369 17.466 19.000 -0.276 0.000 0.806 291 A HN 0.210 nan 8.150 nan 0.000 0.451 292 L N -0.651 120.509 121.223 -0.105 0.000 2.189 292 L HA 0.150 4.488 4.340 -0.004 0.000 0.199 292 L C 2.113 178.915 176.870 -0.112 0.000 1.074 292 L CA 1.227 56.008 54.840 -0.098 0.000 0.783 292 L CB -0.503 41.486 42.059 -0.116 0.000 0.955 292 L HN 0.359 nan 8.230 nan 0.000 0.460 293 I N 1.452 121.936 120.570 -0.144 0.000 2.093 293 I HA -0.306 3.862 4.170 -0.004 0.000 0.239 293 I C -0.277 175.773 176.117 -0.111 0.000 1.026 293 I CA 2.302 63.511 61.300 -0.151 0.000 1.295 293 I CB -2.080 35.836 38.000 -0.141 0.000 1.007 293 I HN 0.307 nan 8.210 nan 0.000 0.401 294 P HA -0.229 nan 4.420 nan 0.000 0.219 294 P C 1.706 178.980 177.300 -0.044 0.000 1.146 294 P CA 1.712 64.787 63.100 -0.041 0.000 0.808 294 P CB -0.152 31.522 31.700 -0.042 0.000 0.779 295 M N -0.029 119.548 119.600 -0.039 0.000 2.108 295 M HA -0.130 4.347 4.480 -0.004 0.000 0.261 295 M C 2.136 178.399 176.300 -0.062 0.000 1.066 295 M CA 1.713 56.992 55.300 -0.034 0.000 1.107 295 M CB -1.267 31.318 32.600 -0.025 0.000 1.356 295 M HN -0.228 nan 8.290 nan 0.000 0.406 296 I N 0.769 121.258 120.570 -0.135 0.000 2.099 296 I HA -0.254 3.913 4.170 -0.004 0.000 0.239 296 I C -0.526 175.544 176.117 -0.078 0.000 1.066 296 I CA 1.769 62.966 61.300 -0.172 0.000 1.324 296 I CB -2.103 35.617 38.000 -0.466 0.000 1.037 296 I HN 0.280 nan 8.210 nan 0.000 0.401 297 P HA -0.131 nan 4.420 nan 0.000 0.221 297 P C 1.330 178.625 177.300 -0.007 0.000 1.150 297 P CA 1.820 64.906 63.100 -0.024 0.000 0.800 297 P CB 0.037 31.724 31.700 -0.021 0.000 0.787 298 A N 0.221 123.032 122.820 -0.015 0.000 1.873 298 A HA -0.083 4.235 4.320 -0.004 0.000 0.215 298 A C 2.487 180.071 177.584 0.000 0.000 1.186 298 A CA 1.563 53.597 52.037 -0.005 0.000 0.616 298 A CB -1.594 17.402 19.000 -0.007 0.000 0.823 298 A HN 0.039 nan 8.150 nan 0.000 0.442 299 V N -0.220 119.692 119.914 -0.004 0.000 2.343 299 V HA -0.237 3.881 4.120 -0.004 0.000 0.247 299 V C 2.604 178.693 176.094 -0.007 0.000 1.051 299 V CA 2.003 64.300 62.300 -0.004 0.000 1.036 299 V CB -0.708 31.114 31.823 -0.002 0.000 0.654 299 V HN 0.377 nan 8.190 nan 0.000 0.451 300 V N 0.308 120.226 119.914 0.005 0.000 2.255 300 V HA -0.287 3.830 4.120 -0.004 0.000 0.247 300 V C 2.729 178.850 176.094 0.046 0.000 1.051 300 V CA 2.186 64.498 62.300 0.019 0.000 1.018 300 V CB -1.247 30.609 31.823 0.055 0.000 0.641 300 V HN 0.567 nan 8.190 nan 0.000 0.445 301 A N -0.039 122.807 122.820 0.043 0.000 1.940 301 A HA -0.172 4.146 4.320 -0.004 0.000 0.219 301 A C 2.412 180.023 177.584 0.044 0.000 1.176 301 A CA 2.297 54.363 52.037 0.048 0.000 0.631 301 A CB -0.841 18.177 19.000 0.029 0.000 0.814 301 A HN 0.615 nan 8.150 nan 0.000 0.446 302 A N -0.203 122.632 122.820 0.025 0.000 1.933 302 A HA -0.077 4.240 4.320 -0.004 0.000 0.218 302 A C 2.098 179.697 177.584 0.025 0.000 1.175 302 A CA 1.540 53.589 52.037 0.020 0.000 0.628 302 A CB -0.570 18.435 19.000 0.008 0.000 0.814 302 A HN 0.520 nan 8.150 nan 0.000 0.444 303 I N -0.536 120.043 120.570 0.015 0.000 2.353 303 I HA -0.219 3.949 4.170 -0.004 0.000 0.248 303 I C 2.418 178.607 176.117 0.120 0.000 1.119 303 I CA 1.293 62.598 61.300 0.008 0.000 1.417 303 I CB -0.410 37.507 38.000 -0.139 0.000 1.078 303 I HN 0.419 nan 8.210 nan 0.000 0.421 304 E N 0.645 120.947 120.200 0.171 0.000 2.077 304 E HA -0.287 4.060 4.350 -0.004 0.000 0.193 304 E C 1.634 178.305 176.600 0.118 0.000 0.989 304 E CA 1.694 58.221 56.400 0.211 0.000 0.800 304 E CB -0.169 29.634 29.700 0.171 0.000 0.746 304 E HN 0.448 nan 8.360 nan 0.000 0.452 305 D N 0.364 120.811 120.400 0.078 0.000 2.144 305 D HA -0.122 4.515 4.640 -0.004 0.000 0.199 305 D C 1.869 178.198 176.300 0.048 0.000 0.984 305 D CA 1.385 55.416 54.000 0.051 0.000 0.834 305 D CB 0.034 40.855 40.800 0.035 0.000 0.955 305 D HN 0.151 nan 8.370 nan 0.000 0.465 306 A N -0.258 122.594 122.820 0.054 0.000 1.929 306 A HA 0.008 4.325 4.320 -0.004 0.000 0.216 306 A C 2.244 179.863 177.584 0.059 0.000 1.176 306 A CA 0.866 52.930 52.037 0.046 0.000 0.628 306 A CB -0.462 18.560 19.000 0.037 0.000 0.816 306 A HN 0.362 nan 8.150 nan 0.000 0.444 307 L N -1.995 119.282 121.223 0.091 0.000 2.463 307 L HA 0.238 4.576 4.340 -0.004 0.000 0.219 307 L C 1.606 178.519 176.870 0.071 0.000 1.088 307 L CA 0.593 55.493 54.840 0.100 0.000 0.849 307 L CB -0.181 41.985 42.059 0.179 0.000 1.012 307 L HN 0.565 nan 8.230 nan 0.000 0.468 308 G N 1.514 110.353 108.800 0.065 0.000 2.149 308 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.235 308 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.235 308 G C 0.220 175.129 174.900 0.014 0.000 1.018 308 G CA 0.375 45.496 45.100 0.035 0.000 0.728 308 G HN 0.419 nan 8.290 nan 0.000 0.508 309 T N -3.225 111.338 114.554 0.015 0.000 2.778 309 T HA 0.828 5.175 4.350 -0.004 0.000 0.293 309 T C -0.502 174.147 174.700 -0.085 0.000 1.144 309 T CA -1.135 60.922 62.100 -0.071 0.000 1.010 309 T CB 2.182 70.944 68.868 -0.176 0.000 1.325 309 T HN 0.251 nan 8.240 nan 0.000 0.515 310 R N -0.190 120.196 120.500 -0.190 0.000 2.540 310 R HA 0.678 5.015 4.340 -0.004 0.000 0.287 310 R C -1.543 174.549 176.300 -0.347 0.000 0.980 310 R CA -0.923 55.094 56.100 -0.139 0.000 0.966 310 R CB 0.756 31.008 30.300 -0.081 0.000 1.106 310 R HN 0.678 nan 8.270 nan 0.000 0.480 311 F N -0.049 119.920 119.950 0.031 0.000 2.612 311 F HA 0.184 4.707 4.527 -0.007 0.000 0.332 311 F C 0.941 176.748 175.800 0.012 0.000 1.167 311 F CA -0.500 57.530 58.000 0.050 0.000 0.970 311 F CB 2.073 41.104 39.000 0.052 0.000 1.234 311 F HN 0.504 nan 8.300 nan 0.000 0.453 312 T N -2.301 112.308 114.554 0.091 0.000 3.085 312 T HA 0.316 4.663 4.350 -0.004 0.000 0.264 312 T C -0.153 174.340 174.700 -0.345 0.000 1.019 312 T CA -0.007 62.010 62.100 -0.138 0.000 0.910 312 T CB -0.531 68.177 68.868 -0.265 0.000 1.059 312 T HN 0.454 nan 8.240 nan 0.000 0.542 313 H N 1.496 120.660 119.070 0.156 0.000 2.679 313 H HA 0.612 5.168 4.556 -0.001 0.000 0.360 313 H C -0.167 175.240 175.328 0.133 0.000 1.105 313 H CA -0.716 55.410 56.048 0.129 0.000 1.196 313 H CB 1.871 31.696 29.762 0.105 0.000 1.636 313 H HN 0.257 nan 8.280 nan 0.000 0.531 314 T N 0.628 115.308 114.554 0.210 0.000 2.918 314 T HA 0.557 4.904 4.350 -0.004 0.000 0.286 314 T C -2.271 172.461 174.700 0.053 0.000 1.026 314 T CA -1.792 60.385 62.100 0.129 0.000 1.031 314 T CB 1.642 70.612 68.868 0.171 0.000 1.046 314 T HN 0.407 nan 8.240 nan 0.000 0.479 315 P HA 0.504 nan 4.420 nan 0.000 0.278 315 P C -0.888 176.412 177.300 -0.001 0.000 1.266 315 P CA -0.807 62.277 63.100 -0.026 0.000 0.807 315 P CB 0.906 32.557 31.700 -0.082 0.000 1.094 316 I N 1.670 122.211 120.570 -0.049 0.000 2.347 316 I HA 0.188 4.355 4.170 -0.004 0.000 0.283 316 I C 0.527 176.577 176.117 -0.112 0.000 1.058 316 I CA -0.498 60.728 61.300 -0.124 0.000 1.202 316 I CB 0.463 38.256 38.000 -0.346 0.000 1.386 316 I HN 0.086 nan 8.210 nan 0.000 0.475 317 M N 6.474 126.041 119.600 -0.055 0.000 2.371 317 M HA 0.383 4.860 4.480 -0.004 0.000 0.301 317 M C -1.487 174.794 176.300 -0.031 0.000 1.173 317 M CA -2.705 52.568 55.300 -0.044 0.000 1.020 317 M CB 0.040 32.624 32.600 -0.027 0.000 1.490 317 M HN 0.015 nan 8.290 nan 0.000 0.485 318 P HA -0.221 nan 4.420 nan 0.000 0.216 318 P C 1.034 178.343 177.300 0.014 0.000 1.154 318 P CA 1.994 65.088 63.100 -0.010 0.000 0.865 318 P CB -0.095 31.598 31.700 -0.012 0.000 0.789 319 K N -0.844 119.566 120.400 0.016 0.000 2.147 319 K HA -0.157 4.160 4.320 -0.004 0.000 0.205 319 K C 1.355 177.990 176.600 0.058 0.000 1.049 319 K CA 1.773 58.078 56.287 0.029 0.000 0.936 319 K CB -0.827 31.684 32.500 0.020 0.000 0.722 319 K HN 0.088 nan 8.250 nan 0.000 0.446 320 D N 1.159 121.605 120.400 0.077 0.000 2.183 320 D HA -0.052 4.585 4.640 -0.004 0.000 0.203 320 D C 2.048 178.499 176.300 0.250 0.000 0.969 320 D CA 0.743 54.842 54.000 0.164 0.000 0.842 320 D CB 0.054 40.966 40.800 0.186 0.000 0.957 320 D HN 0.199 nan 8.370 nan 0.000 0.484 321 I N 0.960 121.621 120.570 0.151 0.000 2.163 321 I HA -0.169 3.998 4.170 -0.004 0.000 0.240 321 I C 2.586 178.792 176.117 0.148 0.000 1.081 321 I CA 0.659 62.064 61.300 0.174 0.000 1.353 321 I CB -1.021 37.010 38.000 0.051 0.000 1.054 321 I HN -0.104 nan 8.210 nan 0.000 0.407 322 V N 1.558 121.525 119.914 0.088 0.000 2.295 322 V HA -0.262 3.856 4.120 -0.004 0.000 0.246 322 V C 2.876 179.008 176.094 0.062 0.000 1.049 322 V CA 1.825 64.163 62.300 0.063 0.000 1.024 322 V CB -1.230 30.617 31.823 0.040 0.000 0.648 322 V HN 0.451 nan 8.190 nan 0.000 0.447 323 A N 0.093 122.954 122.820 0.068 0.000 1.908 323 A HA -0.178 4.140 4.320 -0.004 0.000 0.218 323 A C 2.442 180.050 177.584 0.040 0.000 1.181 323 A CA 2.357 54.423 52.037 0.049 0.000 0.627 323 A CB -0.862 18.168 19.000 0.049 0.000 0.818 323 A HN 0.592 nan 8.150 nan 0.000 0.445 324 A N -0.678 122.183 122.820 0.068 0.000 1.877 324 A HA -0.005 4.312 4.320 -0.004 0.000 0.216 324 A C 2.253 179.850 177.584 0.022 0.000 1.186 324 A CA 1.840 53.884 52.037 0.010 0.000 0.620 324 A CB -0.992 18.017 19.000 0.015 0.000 0.822 324 A HN 0.413 nan 8.150 nan 0.000 0.443 325 V N 0.523 120.473 119.914 0.060 0.000 2.295 325 V HA -0.240 3.878 4.120 -0.004 0.000 0.246 325 V C 2.500 178.608 176.094 0.024 0.000 1.049 325 V CA 2.151 64.478 62.300 0.045 0.000 1.024 325 V CB -0.599 31.256 31.823 0.054 0.000 0.648 325 V HN 0.424 nan 8.190 nan 0.000 0.447 326 K N 0.469 120.883 120.400 0.024 0.000 2.147 326 K HA -0.047 4.270 4.320 -0.004 0.000 0.205 326 K C 2.125 178.728 176.600 0.006 0.000 1.049 326 K CA 1.481 57.776 56.287 0.014 0.000 0.936 326 K CB -0.680 31.829 32.500 0.015 0.000 0.722 326 K HN 0.498 nan 8.250 nan 0.000 0.446 327 A N 1.021 123.842 122.820 0.000 0.000 2.168 327 A HA -0.107 4.210 4.320 -0.004 0.000 0.215 327 A C 1.882 179.458 177.584 -0.013 0.000 1.152 327 A CA 0.865 52.896 52.037 -0.011 0.000 0.716 327 A CB -0.148 18.838 19.000 -0.024 0.000 0.794 327 A HN 0.344 nan 8.150 nan 0.000 0.465 328 Q N -0.365 119.430 119.800 -0.008 0.000 2.376 328 Q HA -0.014 4.324 4.340 -0.004 0.000 0.206 328 Q C 0.989 176.987 176.000 -0.002 0.000 0.921 328 Q CA 0.376 56.175 55.803 -0.007 0.000 0.911 328 Q CB 0.171 28.908 28.738 -0.003 0.000 1.032 328 Q HN 0.757 nan 8.270 nan 0.000 0.510 329 E N 1.380 121.581 120.200 0.001 0.000 3.840 329 E HA -0.000 4.347 4.350 -0.004 0.000 0.562 329 E C 0.266 176.866 176.600 0.000 0.000 0.276 329 E CA 0.049 56.451 56.400 0.002 0.000 3.476 329 E CB -0.008 29.695 29.700 0.005 0.000 2.293 329 E HN -0.087 nan 8.360 nan 0.000 0.336 330 K N 0.000 120.400 120.400 0.001 0.000 2.780 330 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 330 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 330 K CB 0.000 32.500 32.500 0.000 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543