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 3icc_1_B DATA FIRST_RESID -2 DATA SEQUENCE ANSXLKGKVA LVTGASRGIG RAIAKRLAND GALVAIHYGN RKEEAEETVY DATA SEQUENCE EIQSNGGSAF SIGANLESLH GVEALYSSLD NELQNRTGST KFDILINNAG DATA SEQUENCE IGPGAFIEET TEQFFDRXVS VNAKAPFFII QQALSRLRDN SRIINISSAA DATA SEQUENCE TRISLPDFIA YSXTKGAINT XTFTLAKQLG ARGITVNAIL PGFVKTDXNA DATA SEQUENCE ELLSDPXXKQ YATTISAFNR LGEVEDIADT AAFLASPDSR WVTGQLIDVS DATA SEQUENCE GGSCL 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 -2 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.584 177.584 0.000 0.000 1.274 -2 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 -2 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 -1 N N -0.192 118.510 118.700 0.004 0.000 3.387 -1 N HA 0.839 5.578 4.740 -0.000 0.000 0.322 -1 N C -0.251 175.264 175.510 0.009 0.000 1.588 -1 N CA -0.001 53.053 53.050 0.007 0.000 0.778 -1 N CB 1.351 39.844 38.487 0.010 0.000 1.883 -1 N HN 1.060 nan 8.380 nan 0.000 0.628 3 K N 1.290 121.701 120.400 0.018 0.000 2.484 3 K HA 0.301 4.621 4.320 -0.000 0.000 0.280 3 K C 1.352 177.965 176.600 0.022 0.000 1.013 3 K CA 1.533 57.832 56.287 0.019 0.000 1.029 3 K CB 0.549 33.058 32.500 0.015 0.000 0.902 3 K HN 0.313 nan 8.250 nan 0.000 0.481 4 G N 2.763 111.580 108.800 0.028 0.000 2.176 4 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.253 4 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.253 4 G C -0.281 174.643 174.900 0.041 0.000 0.979 4 G CA 0.083 45.202 45.100 0.031 0.000 0.641 4 G HN 0.516 nan 8.290 nan 0.000 0.530 5 K N 0.171 120.597 120.400 0.043 0.000 2.118 5 K HA 0.736 5.056 4.320 -0.000 0.000 0.254 5 K C -0.191 176.457 176.600 0.079 0.000 0.961 5 K CA -0.669 55.651 56.287 0.055 0.000 0.876 5 K CB 2.530 35.055 32.500 0.041 0.000 1.077 5 K HN 0.191 nan 8.250 nan 0.000 0.440 6 V N 1.049 121.033 119.914 0.117 0.000 2.487 6 V HA 0.565 4.685 4.120 -0.000 0.000 0.298 6 V C -0.507 175.707 176.094 0.200 0.000 1.028 6 V CA -1.020 61.372 62.300 0.154 0.000 0.860 6 V CB 1.568 33.514 31.823 0.205 0.000 0.991 6 V HN 0.873 nan 8.190 nan 0.000 0.427 7 A N 4.670 127.560 122.820 0.117 0.000 2.365 7 A HA 0.919 5.239 4.320 -0.000 0.000 0.318 7 A C -1.255 176.321 177.584 -0.015 0.000 1.091 7 A CA -0.589 51.515 52.037 0.112 0.000 0.763 7 A CB 1.561 20.591 19.000 0.050 0.000 1.248 7 A HN 0.866 nan 8.150 nan 0.000 0.442 8 L N 3.004 124.225 121.223 -0.003 0.000 2.313 8 L HA 0.709 5.049 4.340 -0.000 0.000 0.283 8 L C -1.135 175.704 176.870 -0.052 0.000 1.013 8 L CA -0.258 54.493 54.840 -0.148 0.000 0.816 8 L CB 1.705 43.577 42.059 -0.311 0.000 1.236 8 L HN 0.379 nan 8.230 nan 0.000 0.419 9 V N 3.849 123.720 119.914 -0.071 0.000 2.378 9 V HA 0.449 4.569 4.120 -0.000 0.000 0.288 9 V C 0.314 176.413 176.094 0.008 0.000 1.016 9 V CA -0.402 61.884 62.300 -0.023 0.000 0.840 9 V CB 1.490 33.303 31.823 -0.017 0.000 0.994 9 V HN 0.891 nan 8.190 nan 0.000 0.431 10 T N 0.906 115.465 114.554 0.008 0.000 2.913 10 T HA 0.514 4.864 4.350 -0.000 0.000 0.297 10 T C 1.054 175.871 174.700 0.195 0.000 1.029 10 T CA 0.392 62.538 62.100 0.077 0.000 1.104 10 T CB 1.294 70.085 68.868 -0.129 0.000 0.964 10 T HN 1.924 nan 8.240 nan 0.000 0.532 11 G N 1.333 110.370 108.800 0.395 0.000 2.295 11 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.287 11 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.287 11 G C 0.614 175.566 174.900 0.086 0.000 1.055 11 G CA -0.039 45.163 45.100 0.171 0.000 0.922 11 G HN 1.579 nan 8.290 nan 0.000 0.503 12 A N -0.186 122.674 122.820 0.068 0.000 2.337 12 A HA 0.545 4.865 4.320 -0.000 0.000 0.227 12 A C 2.216 179.809 177.584 0.015 0.000 1.259 12 A CA 1.422 53.476 52.037 0.029 0.000 0.870 12 A CB -0.259 18.747 19.000 0.009 0.000 0.927 12 A HN 1.515 nan 8.150 nan 0.000 0.497 13 S N 0.336 116.047 115.700 0.017 0.000 2.453 13 S HA 0.047 4.517 4.470 -0.000 0.000 0.231 13 S C 0.917 175.513 174.600 -0.006 0.000 1.005 13 S CA 0.482 58.679 58.200 -0.005 0.000 0.949 13 S CB -0.213 62.977 63.200 -0.017 0.000 0.774 13 S HN 0.835 nan 8.310 nan 0.000 0.510 14 R N -1.276 119.228 120.500 0.007 0.000 2.747 14 R HA 0.614 4.954 4.340 -0.000 0.000 0.272 14 R C 0.578 176.886 176.300 0.014 0.000 1.032 14 R CA -0.562 55.543 56.100 0.007 0.000 0.896 14 R CB -0.094 30.209 30.300 0.005 0.000 1.253 14 R HN 0.372 nan 8.270 nan 0.000 0.461 15 G N 0.978 109.786 108.800 0.013 0.000 2.566 15 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.280 15 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.280 15 G C 0.744 175.654 174.900 0.016 0.000 1.225 15 G CA 0.404 45.514 45.100 0.016 0.000 0.966 15 G HN 0.641 nan 8.290 nan 0.000 0.560 16 I N 1.675 122.257 120.570 0.019 0.000 2.226 16 I HA -0.074 4.096 4.170 -0.000 0.000 0.245 16 I C 3.052 179.180 176.117 0.019 0.000 1.100 16 I CA 1.931 63.242 61.300 0.019 0.000 1.374 16 I CB -0.682 37.330 38.000 0.021 0.000 1.057 16 I HN 0.643 nan 8.210 nan 0.000 0.413 17 G N 0.524 109.338 108.800 0.023 0.000 2.408 17 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.217 17 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.217 17 G C 1.754 176.662 174.900 0.014 0.000 1.150 17 G CA 0.620 45.735 45.100 0.024 0.000 0.776 17 G HN 0.298 nan 8.290 nan 0.000 0.542 18 R N 0.600 121.107 120.500 0.012 0.000 2.073 18 R HA 0.013 4.353 4.340 -0.000 0.000 0.234 18 R C 2.795 179.096 176.300 0.003 0.000 1.134 18 R CA 1.629 57.732 56.100 0.005 0.000 0.952 18 R CB -0.446 29.858 30.300 0.006 0.000 0.850 18 R HN 0.253 nan 8.270 nan 0.000 0.433 19 A N 1.185 124.009 122.820 0.006 0.000 1.902 19 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 19 A C 2.197 179.784 177.584 0.005 0.000 1.181 19 A CA 1.528 53.568 52.037 0.005 0.000 0.623 19 A CB -0.528 18.476 19.000 0.007 0.000 0.818 19 A HN 0.392 nan 8.150 nan 0.000 0.443 20 I N -0.296 120.279 120.570 0.008 0.000 2.127 20 I HA -0.310 3.860 4.170 -0.000 0.000 0.241 20 I C 3.034 179.152 176.117 0.002 0.000 1.075 20 I CA 1.162 62.467 61.300 0.009 0.000 1.334 20 I CB -0.471 37.537 38.000 0.013 0.000 1.040 20 I HN 0.374 nan 8.210 nan 0.000 0.405 21 A N 0.917 123.734 122.820 -0.005 0.000 1.883 21 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 21 A C 2.299 179.873 177.584 -0.017 0.000 1.186 21 A CA 1.974 54.001 52.037 -0.018 0.000 0.624 21 A CB -0.569 18.413 19.000 -0.030 0.000 0.822 21 A HN 0.341 nan 8.150 nan 0.000 0.444 22 K N -1.103 119.290 120.400 -0.013 0.000 2.097 22 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 22 K C 2.328 178.923 176.600 -0.008 0.000 1.049 22 K CA 1.588 57.867 56.287 -0.013 0.000 0.933 22 K CB -0.127 32.367 32.500 -0.011 0.000 0.717 22 K HN 0.349 nan 8.250 nan 0.000 0.442 23 R N 1.470 121.968 120.500 -0.002 0.000 2.075 23 R HA -0.018 4.322 4.340 -0.000 0.000 0.232 23 R C 1.889 178.193 176.300 0.006 0.000 1.126 23 R CA 1.306 57.408 56.100 0.004 0.000 0.963 23 R CB -0.610 29.696 30.300 0.010 0.000 0.858 23 R HN 0.124 nan 8.270 nan 0.000 0.435 24 L N -0.072 121.154 121.223 0.005 0.000 2.046 24 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 24 L C 2.510 179.382 176.870 0.003 0.000 1.077 24 L CA 1.480 56.324 54.840 0.006 0.000 0.747 24 L CB -0.741 41.321 42.059 0.005 0.000 0.896 24 L HN 0.320 nan 8.230 nan 0.000 0.432 25 A N 0.404 123.221 122.820 -0.005 0.000 1.898 25 A HA -0.261 4.058 4.320 -0.000 0.000 0.216 25 A C 2.037 179.619 177.584 -0.004 0.000 1.181 25 A CA 2.059 54.092 52.037 -0.006 0.000 0.620 25 A CB -0.830 18.160 19.000 -0.017 0.000 0.819 25 A HN 0.503 nan 8.150 nan 0.000 0.442 26 N N 0.253 118.950 118.700 -0.005 0.000 2.192 26 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 26 N C 0.375 175.887 175.510 0.002 0.000 1.013 26 N CA 1.731 54.779 53.050 -0.004 0.000 0.863 26 N CB -0.203 38.281 38.487 -0.004 0.000 0.990 26 N HN 0.371 nan 8.380 nan 0.000 0.430 27 D N -1.531 118.873 120.400 0.007 0.000 2.328 27 D HA 0.219 4.859 4.640 -0.000 0.000 0.221 27 D C 1.055 177.363 176.300 0.013 0.000 1.072 27 D CA 0.733 54.740 54.000 0.012 0.000 0.850 27 D CB -0.001 40.809 40.800 0.018 0.000 0.922 27 D HN 0.421 nan 8.370 nan 0.000 0.516 28 G N -0.048 108.758 108.800 0.011 0.000 2.179 28 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.220 28 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.220 28 G C 0.535 175.447 174.900 0.020 0.000 0.990 28 G CA -0.041 45.068 45.100 0.014 0.000 0.646 28 G HN 0.579 nan 8.290 nan 0.000 0.517 29 A N 0.139 122.971 122.820 0.020 0.000 2.371 29 A HA 0.722 5.041 4.320 -0.000 0.000 0.257 29 A C 0.407 178.008 177.584 0.029 0.000 1.089 29 A CA -0.067 51.987 52.037 0.028 0.000 0.794 29 A CB 0.787 19.802 19.000 0.026 0.000 1.029 29 A HN 1.501 nan 8.150 nan 0.000 0.488 30 L N 3.463 124.716 121.223 0.049 0.000 2.433 30 L HA 0.424 4.764 4.340 -0.000 0.000 0.275 30 L C -0.457 176.420 176.870 0.013 0.000 1.128 30 L CA 0.560 55.439 54.840 0.065 0.000 0.875 30 L CB 0.423 42.558 42.059 0.126 0.000 1.171 30 L HN 0.352 nan 8.230 nan 0.000 0.463 31 V N 5.754 125.628 119.914 -0.066 0.000 2.384 31 V HA 0.631 4.751 4.120 -0.000 0.000 0.287 31 V C 0.460 176.269 176.094 -0.476 0.000 1.020 31 V CA -0.646 61.549 62.300 -0.174 0.000 0.850 31 V CB 1.164 32.918 31.823 -0.116 0.000 0.987 31 V HN 0.968 nan 8.190 nan 0.000 0.436 32 A N 6.606 129.062 122.820 -0.607 0.000 2.350 32 A HA 0.573 4.893 4.320 -0.000 0.000 0.293 32 A C -0.093 177.216 177.584 -0.458 0.000 1.231 32 A CA -0.275 51.198 52.037 -0.939 0.000 0.883 32 A CB -0.266 18.346 19.000 -0.646 0.000 1.133 32 A HN 0.628 nan 8.150 nan 0.000 0.533 33 I N 5.062 125.398 120.570 -0.390 0.000 2.269 33 I HA 0.084 4.254 4.170 -0.000 0.000 0.293 33 I C 0.841 176.932 176.117 -0.043 0.000 1.106 33 I CA 0.132 61.347 61.300 -0.143 0.000 1.248 33 I CB -0.518 37.431 38.000 -0.085 0.000 1.444 33 I HN 0.707 nan 8.210 nan 0.000 0.497 34 H N 8.281 127.286 119.070 -0.109 0.000 2.652 34 H HA 0.244 4.800 4.556 -0.000 0.000 0.349 34 H C -1.451 173.883 175.328 0.010 0.000 1.099 34 H CA -0.073 55.910 56.048 -0.109 0.000 1.417 34 H CB 1.027 30.691 29.762 -0.164 0.000 1.457 34 H HN 0.516 nan 8.280 nan 0.000 0.568 35 Y N 1.746 121.490 120.300 -0.926 0.000 2.512 35 Y HA 0.486 5.036 4.550 -0.000 0.000 0.348 35 Y C 0.714 176.151 175.900 -0.771 0.000 0.990 35 Y CA -0.682 56.993 58.100 -0.709 0.000 1.033 35 Y CB 1.082 39.365 38.460 -0.294 0.000 1.259 35 Y HN 0.535 nan 8.280 nan 0.000 0.461 36 G N 1.423 110.070 108.800 -0.255 0.000 2.424 36 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.214 36 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.214 36 G C 0.677 175.605 174.900 0.048 0.000 1.202 36 G CA 0.967 46.027 45.100 -0.066 0.000 0.793 36 G HN 0.880 nan 8.290 nan 0.000 0.534 37 N N -1.545 117.276 118.700 0.202 0.000 2.008 37 N HA 0.020 4.760 4.740 -0.000 0.000 0.228 37 N C 0.334 175.956 175.510 0.188 0.000 1.375 37 N CA -0.305 52.892 53.050 0.246 0.000 0.856 37 N CB 0.439 38.993 38.487 0.111 0.000 1.096 37 N HN 0.124 nan 8.380 nan 0.000 0.489 38 R N 2.118 122.668 120.500 0.083 0.000 3.701 38 R HA 0.155 4.495 4.340 -0.000 0.000 0.210 38 R C 1.106 177.121 176.300 -0.475 0.000 1.598 38 R CA -0.113 55.911 56.100 -0.127 0.000 1.427 38 R CB 0.737 30.994 30.300 -0.072 0.000 1.339 38 R HN 0.255 nan 8.270 nan 0.000 0.720 39 K N 1.840 121.830 120.400 -0.683 0.000 2.097 39 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 39 K C 0.974 177.242 176.600 -0.553 0.000 1.049 39 K CA 1.482 57.107 56.287 -1.102 0.000 0.933 39 K CB 0.320 32.475 32.500 -0.575 0.000 0.717 39 K HN 0.408 nan 8.250 nan 0.000 0.442 40 E N 0.207 120.220 120.200 -0.312 0.000 2.152 40 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 40 E C 1.834 178.335 176.600 -0.165 0.000 0.983 40 E CA 0.858 57.142 56.400 -0.194 0.000 0.818 40 E CB 0.148 29.769 29.700 -0.132 0.000 0.758 40 E HN 0.411 nan 8.360 nan 0.000 0.467 41 E N 0.817 120.914 120.200 -0.172 0.000 2.106 41 E HA -0.160 4.189 4.350 -0.000 0.000 0.192 41 E C 2.149 178.681 176.600 -0.113 0.000 0.984 41 E CA 0.825 57.156 56.400 -0.115 0.000 0.806 41 E CB -0.100 29.546 29.700 -0.090 0.000 0.750 41 E HN 0.180 nan 8.360 nan 0.000 0.458 42 A N 1.713 124.416 122.820 -0.196 0.000 1.908 42 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 42 A C 1.939 179.478 177.584 -0.075 0.000 1.181 42 A CA 1.554 53.513 52.037 -0.131 0.000 0.627 42 A CB -0.430 18.463 19.000 -0.179 0.000 0.818 42 A HN 0.171 nan 8.150 nan 0.000 0.445 43 E N -0.917 119.218 120.200 -0.108 0.000 2.150 43 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 43 E C 2.015 178.625 176.600 0.018 0.000 0.985 43 E CA 1.162 57.540 56.400 -0.037 0.000 0.814 43 E CB -0.055 29.607 29.700 -0.065 0.000 0.752 43 E HN 0.726 nan 8.360 nan 0.000 0.466 44 E N 0.490 120.688 120.200 -0.004 0.000 2.072 44 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 44 E C 1.871 178.526 176.600 0.092 0.000 0.985 44 E CA 1.775 58.209 56.400 0.056 0.000 0.801 44 E CB -0.280 29.426 29.700 0.010 0.000 0.750 44 E HN 0.042 nan 8.360 nan 0.000 0.452 45 T N 0.045 114.621 114.554 0.035 0.000 2.720 45 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 45 T C 1.859 176.578 174.700 0.032 0.000 1.037 45 T CA 1.526 63.640 62.100 0.025 0.000 1.144 45 T CB -0.390 68.478 68.868 0.001 0.000 0.864 45 T HN 0.030 nan 8.240 nan 0.000 0.444 46 V N 0.451 120.392 119.914 0.044 0.000 2.295 46 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 46 V C 2.023 178.163 176.094 0.078 0.000 1.049 46 V CA 1.692 64.022 62.300 0.051 0.000 1.024 46 V CB -0.755 31.110 31.823 0.070 0.000 0.648 46 V HN 0.499 nan 8.190 nan 0.000 0.447 47 Y N 1.371 121.667 120.300 -0.007 0.000 2.151 47 Y HA -0.284 4.266 4.550 -0.000 0.000 0.284 47 Y C 2.503 178.400 175.900 -0.005 0.000 1.166 47 Y CA 2.217 60.314 58.100 -0.005 0.000 1.163 47 Y CB -0.276 38.177 38.460 -0.011 0.000 0.974 47 Y HN 0.389 nan 8.280 nan 0.000 0.511 48 E N -0.013 120.143 120.200 -0.074 0.000 2.077 48 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 48 E C 2.300 178.818 176.600 -0.138 0.000 0.989 48 E CA 1.561 57.878 56.400 -0.137 0.000 0.800 48 E CB -0.256 29.436 29.700 -0.013 0.000 0.746 48 E HN 0.540 nan 8.360 nan 0.000 0.452 49 I N 1.142 121.665 120.570 -0.080 0.000 2.179 49 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 49 I C 2.468 178.535 176.117 -0.084 0.000 1.088 49 I CA 1.384 62.647 61.300 -0.062 0.000 1.357 49 I CB -0.230 37.749 38.000 -0.034 0.000 1.051 49 I HN 0.132 nan 8.210 nan 0.000 0.409 50 Q N 0.037 119.776 119.800 -0.102 0.000 2.124 50 Q HA -0.157 4.182 4.340 -0.000 0.000 0.202 50 Q C 2.364 178.271 176.000 -0.154 0.000 0.977 50 Q CA 1.700 57.444 55.803 -0.098 0.000 0.850 50 Q CB -0.097 28.602 28.738 -0.064 0.000 0.901 50 Q HN 0.404 nan 8.270 nan 0.000 0.429 51 S N 1.212 116.745 115.700 -0.278 0.000 2.399 51 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 51 S C 1.068 175.579 174.600 -0.149 0.000 1.022 51 S CA 0.936 58.971 58.200 -0.275 0.000 0.983 51 S CB -0.061 62.894 63.200 -0.408 0.000 0.803 51 S HN 0.346 nan 8.310 nan 0.000 0.480 52 N N 0.343 118.972 118.700 -0.119 0.000 2.320 52 N HA 0.265 5.004 4.740 -0.000 0.000 0.237 52 N C 0.928 176.408 175.510 -0.051 0.000 1.129 52 N CA 0.541 53.547 53.050 -0.072 0.000 0.854 52 N CB 0.489 38.940 38.487 -0.061 0.000 1.083 52 N HN 0.434 nan 8.380 nan 0.000 0.504 53 G N -0.948 107.820 108.800 -0.052 0.000 2.159 53 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.256 53 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.256 53 G C 0.536 175.424 174.900 -0.020 0.000 0.977 53 G CA 0.115 45.196 45.100 -0.031 0.000 0.652 53 G HN 0.606 nan 8.290 nan 0.000 0.531 54 G N -0.774 108.011 108.800 -0.024 0.000 2.535 54 G HA2 0.626 4.586 3.960 -0.000 0.000 0.303 54 G HA3 0.626 4.586 3.960 -0.000 0.000 0.303 54 G C -0.186 174.715 174.900 0.003 0.000 1.237 54 G CA 0.444 45.538 45.100 -0.010 0.000 0.986 54 G HN 0.848 nan 8.290 nan 0.000 0.494 55 S N -0.930 114.781 115.700 0.019 0.000 2.519 55 S HA 0.789 5.258 4.470 -0.000 0.000 0.309 55 S C -0.147 174.484 174.600 0.053 0.000 1.100 55 S CA -0.126 58.103 58.200 0.049 0.000 1.059 55 S CB 1.512 64.751 63.200 0.065 0.000 1.008 55 S HN 1.275 nan 8.310 nan 0.000 0.478 56 A N 2.420 125.288 122.820 0.080 0.000 2.610 56 A HA 0.926 5.246 4.320 -0.000 0.000 0.291 56 A C -1.697 175.982 177.584 0.159 0.000 1.086 56 A CA -0.923 51.131 52.037 0.027 0.000 0.677 56 A CB 1.052 20.026 19.000 -0.044 0.000 1.278 56 A HN 1.027 nan 8.150 nan 0.000 0.414 57 F N -0.828 119.130 119.950 0.013 0.000 2.668 57 F HA 0.801 5.327 4.527 -0.000 0.000 0.309 57 F C -0.165 175.655 175.800 0.033 0.000 1.117 57 F CA -0.542 57.470 58.000 0.021 0.000 0.951 57 F CB 1.451 40.457 39.000 0.011 0.000 1.323 57 F HN 0.689 nan 8.300 nan 0.000 0.451 58 S N 2.550 118.386 115.700 0.226 0.000 2.475 58 S HA 0.895 5.365 4.470 -0.000 0.000 0.298 58 S C -0.705 174.067 174.600 0.286 0.000 1.119 58 S CA -0.615 57.696 58.200 0.184 0.000 1.085 58 S CB 1.439 64.745 63.200 0.177 0.000 1.028 58 S HN 1.025 nan 8.310 nan 0.000 0.489 59 I N -1.139 119.538 120.570 0.178 0.000 2.722 59 I HA 0.867 5.037 4.170 -0.000 0.000 0.295 59 I C -0.054 175.815 176.117 -0.414 0.000 1.161 59 I CA -1.162 60.161 61.300 0.038 0.000 1.032 59 I CB 1.817 39.859 38.000 0.071 0.000 1.244 59 I HN 0.754 nan 8.210 nan 0.000 0.421 60 G N 3.388 111.771 108.800 -0.695 0.000 2.410 60 G HA2 0.829 4.789 3.960 -0.000 0.000 0.330 60 G HA3 0.829 4.789 3.960 -0.000 0.000 0.330 60 G C -1.028 173.610 174.900 -0.436 0.000 1.142 60 G CA -0.653 43.706 45.100 -1.234 0.000 0.902 60 G HN 1.208 nan 8.290 nan 0.000 0.491 61 A N 1.228 123.875 122.820 -0.289 0.000 2.530 61 A HA 0.496 4.816 4.320 -0.000 0.000 0.297 61 A C -0.858 176.769 177.584 0.072 0.000 1.059 61 A CA -0.802 51.215 52.037 -0.034 0.000 0.782 61 A CB 1.286 20.287 19.000 0.003 0.000 1.301 61 A HN 0.677 nan 8.150 nan 0.000 0.394 62 N N 2.632 121.354 118.700 0.037 0.000 2.401 62 N HA 0.275 5.014 4.740 -0.000 0.000 0.255 62 N C 0.326 175.874 175.510 0.063 0.000 1.110 62 N CA -0.378 52.708 53.050 0.061 0.000 0.949 62 N CB 0.398 38.917 38.487 0.053 0.000 1.110 62 N HN 0.606 nan 8.380 nan 0.000 0.490 63 L N 2.593 123.858 121.223 0.069 0.000 2.612 63 L HA 0.138 4.478 4.340 -0.000 0.000 0.230 63 L C 1.308 178.204 176.870 0.042 0.000 1.140 63 L CA 0.183 55.045 54.840 0.038 0.000 0.896 63 L CB -0.064 42.002 42.059 0.011 0.000 1.065 63 L HN 0.533 nan 8.230 nan 0.000 0.447 64 E N 0.114 120.340 120.200 0.044 0.000 2.472 64 E HA -0.064 4.286 4.350 -0.000 0.000 0.200 64 E C 0.689 177.310 176.600 0.035 0.000 1.046 64 E CA 0.398 56.819 56.400 0.036 0.000 0.871 64 E CB 0.281 30.000 29.700 0.031 0.000 0.806 64 E HN 0.464 nan 8.360 nan 0.000 0.533 65 S N -1.628 114.097 115.700 0.042 0.000 2.618 65 S HA 0.300 4.770 4.470 -0.000 0.000 0.277 65 S C 0.512 175.129 174.600 0.029 0.000 1.138 65 S CA -0.875 57.346 58.200 0.035 0.000 0.844 65 S CB 0.987 64.216 63.200 0.048 0.000 1.127 65 S HN 0.045 nan 8.310 nan 0.000 0.474 66 L N 1.107 122.322 121.223 -0.014 0.000 2.291 66 L HA -0.038 4.302 4.340 -0.000 0.000 0.214 66 L C 2.618 179.492 176.870 0.007 0.000 1.120 66 L CA 1.127 55.937 54.840 -0.050 0.000 0.799 66 L CB -0.742 41.191 42.059 -0.210 0.000 0.925 66 L HN 0.888 nan 8.230 nan 0.000 0.446 67 H N 0.861 119.910 119.070 -0.035 0.000 2.421 67 H HA -0.132 4.424 4.556 -0.000 0.000 0.298 67 H C 1.981 177.308 175.328 -0.001 0.000 1.087 67 H CA 1.553 57.592 56.048 -0.015 0.000 1.330 67 H CB 0.219 29.973 29.762 -0.013 0.000 1.388 67 H HN 0.320 nan 8.280 nan 0.000 0.526 68 G N 0.441 109.259 108.800 0.030 0.000 2.440 68 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 68 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 68 G C 1.936 176.801 174.900 -0.059 0.000 1.154 68 G CA 1.114 46.202 45.100 -0.020 0.000 0.767 68 G HN 0.361 nan 8.290 nan 0.000 0.552 69 V N 0.871 120.773 119.914 -0.019 0.000 2.295 69 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 69 V C 2.595 178.732 176.094 0.072 0.000 1.049 69 V CA 2.257 64.579 62.300 0.035 0.000 1.024 69 V CB -0.432 31.461 31.823 0.117 0.000 0.648 69 V HN 0.640 nan 8.190 nan 0.000 0.447 70 E N 0.626 120.824 120.200 -0.004 0.000 2.085 70 E HA -0.250 4.099 4.350 -0.000 0.000 0.194 70 E C 2.191 178.752 176.600 -0.065 0.000 0.994 70 E CA 1.538 57.927 56.400 -0.018 0.000 0.801 70 E CB -0.232 29.408 29.700 -0.100 0.000 0.743 70 E HN 0.548 nan 8.360 nan 0.000 0.453 71 A N 1.346 124.053 122.820 -0.188 0.000 1.877 71 A HA -0.166 4.153 4.320 -0.000 0.000 0.216 71 A C 2.181 179.701 177.584 -0.107 0.000 1.186 71 A CA 1.378 53.317 52.037 -0.164 0.000 0.620 71 A CB -0.810 18.072 19.000 -0.198 0.000 0.822 71 A HN 0.409 nan 8.150 nan 0.000 0.443 72 L N -1.215 119.926 121.223 -0.136 0.000 1.997 72 L HA -0.238 4.102 4.340 -0.000 0.000 0.216 72 L C 2.282 178.993 176.870 -0.266 0.000 1.074 72 L CA 2.277 56.974 54.840 -0.240 0.000 0.763 72 L CB -1.053 40.764 42.059 -0.403 0.000 0.890 72 L HN 0.480 nan 8.230 nan 0.000 0.434 73 Y N -1.137 119.126 120.300 -0.061 0.000 2.373 73 Y HA -0.102 4.448 4.550 -0.000 0.000 0.293 73 Y C 2.968 178.848 175.900 -0.033 0.000 1.129 73 Y CA 1.364 59.439 58.100 -0.041 0.000 1.226 73 Y CB -0.706 37.744 38.460 -0.017 0.000 1.000 73 Y HN 0.325 nan 8.280 nan 0.000 0.549 74 S N -0.830 114.916 115.700 0.078 0.000 2.356 74 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 74 S C 2.331 176.937 174.600 0.010 0.000 1.032 74 S CA 1.822 60.041 58.200 0.032 0.000 1.005 74 S CB -0.428 62.770 63.200 -0.004 0.000 0.867 74 S HN 0.429 nan 8.310 nan 0.000 0.449 75 S N 1.414 117.106 115.700 -0.014 0.000 2.355 75 S HA -0.018 4.451 4.470 -0.000 0.000 0.222 75 S C 1.733 176.334 174.600 0.001 0.000 1.031 75 S CA 1.155 59.347 58.200 -0.013 0.000 0.993 75 S CB -0.624 62.566 63.200 -0.017 0.000 0.859 75 S HN 0.440 nan 8.310 nan 0.000 0.453 76 L N 2.478 123.696 121.223 -0.009 0.000 2.013 76 L HA -0.182 4.157 4.340 -0.000 0.000 0.212 76 L C 1.631 178.515 176.870 0.023 0.000 1.073 76 L CA 1.948 56.796 54.840 0.014 0.000 0.753 76 L CB -0.872 41.113 42.059 -0.123 0.000 0.890 76 L HN 0.115 nan 8.230 nan 0.000 0.432 77 D N -0.569 119.859 120.400 0.046 0.000 2.104 77 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 77 D C 1.958 178.257 176.300 -0.001 0.000 0.994 77 D CA 1.286 55.314 54.000 0.047 0.000 0.830 77 D CB -0.328 40.510 40.800 0.063 0.000 0.959 77 D HN 0.394 nan 8.370 nan 0.000 0.452 78 N N 0.823 119.511 118.700 -0.020 0.000 2.084 78 N HA -0.127 4.613 4.740 -0.000 0.000 0.190 78 N C 1.653 177.099 175.510 -0.106 0.000 1.030 78 N CA 0.827 53.848 53.050 -0.048 0.000 0.849 78 N CB -0.192 38.270 38.487 -0.042 0.000 1.012 78 N HN 0.318 nan 8.380 nan 0.000 0.423 79 E N 0.952 121.050 120.200 -0.172 0.000 2.072 79 E HA -0.042 4.307 4.350 -0.000 0.000 0.191 79 E C 2.303 178.688 176.600 -0.358 0.000 0.985 79 E CA 0.414 56.582 56.400 -0.387 0.000 0.801 79 E CB -0.266 28.979 29.700 -0.759 0.000 0.750 79 E HN 0.373 nan 8.360 nan 0.000 0.452 80 L N 0.660 121.772 121.223 -0.186 0.000 2.056 80 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 80 L C 2.767 179.609 176.870 -0.046 0.000 1.078 80 L CA 1.037 55.838 54.840 -0.066 0.000 0.749 80 L CB -0.393 41.694 42.059 0.047 0.000 0.901 80 L HN 0.132 nan 8.230 nan 0.000 0.433 81 Q N 0.715 120.491 119.800 -0.040 0.000 2.096 81 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 81 Q C 1.932 177.906 176.000 -0.043 0.000 0.982 81 Q CA 1.915 57.703 55.803 -0.025 0.000 0.850 81 Q CB -0.069 28.659 28.738 -0.017 0.000 0.901 81 Q HN 0.361 nan 8.270 nan 0.000 0.422 82 N N -0.262 118.392 118.700 -0.077 0.000 2.120 82 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 82 N C 1.521 176.986 175.510 -0.075 0.000 1.024 82 N CA 1.426 54.429 53.050 -0.079 0.000 0.852 82 N CB -0.118 38.304 38.487 -0.109 0.000 1.003 82 N HN 0.289 nan 8.380 nan 0.000 0.424 83 R N -0.865 119.576 120.500 -0.098 0.000 2.173 83 R HA 0.089 4.429 4.340 -0.000 0.000 0.208 83 R C 1.505 177.792 176.300 -0.022 0.000 1.035 83 R CA 1.438 57.496 56.100 -0.070 0.000 1.004 83 R CB 0.175 30.412 30.300 -0.106 0.000 0.917 83 R HN 0.362 nan 8.270 nan 0.000 0.462 84 T N -5.239 109.308 114.554 -0.012 0.000 2.986 84 T HA 0.241 4.591 4.350 -0.000 0.000 0.264 84 T C 1.296 176.003 174.700 0.012 0.000 0.964 84 T CA 0.423 62.531 62.100 0.013 0.000 0.895 84 T CB 1.260 70.151 68.868 0.039 0.000 1.163 84 T HN 0.267 nan 8.240 nan 0.000 0.517 85 G N 1.356 110.158 108.800 0.003 0.000 2.179 85 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.260 85 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.260 85 G C 0.234 175.142 174.900 0.014 0.000 0.977 85 G CA 0.691 45.794 45.100 0.006 0.000 0.641 85 G HN 1.727 nan 8.290 nan 0.000 0.533 86 S N -2.067 113.648 115.700 0.025 0.000 2.671 86 S HA 0.730 5.200 4.470 -0.000 0.000 0.277 86 S C 0.537 175.172 174.600 0.057 0.000 1.165 86 S CA 0.866 59.088 58.200 0.037 0.000 0.822 86 S CB 1.412 64.638 63.200 0.042 0.000 1.150 86 S HN 1.357 nan 8.310 nan 0.000 0.479 87 T N -1.324 113.275 114.554 0.074 0.000 3.134 87 T HA 0.363 4.713 4.350 -0.000 0.000 0.260 87 T C 0.026 174.841 174.700 0.191 0.000 1.027 87 T CA -0.470 61.697 62.100 0.112 0.000 0.913 87 T CB -0.225 68.701 68.868 0.097 0.000 1.046 87 T HN 0.397 nan 8.240 nan 0.000 0.553 88 K N 2.288 122.787 120.400 0.165 0.000 2.237 88 K HA 0.573 4.893 4.320 -0.000 0.000 0.270 88 K C -0.217 176.577 176.600 0.323 0.000 1.015 88 K CA -0.744 55.657 56.287 0.188 0.000 0.949 88 K CB 0.568 33.120 32.500 0.086 0.000 0.976 88 K HN 0.587 nan 8.250 nan 0.000 0.472 89 F N -1.737 118.241 119.950 0.046 0.000 2.869 89 F HA 0.484 5.011 4.527 -0.000 0.000 0.325 89 F C -0.035 175.781 175.800 0.026 0.000 1.184 89 F CA -0.831 57.196 58.000 0.046 0.000 0.951 89 F CB 1.406 40.447 39.000 0.067 0.000 1.421 89 F HN 0.312 nan 8.300 nan 0.000 0.501 90 D N 0.245 120.676 120.400 0.051 0.000 2.457 90 D HA 0.309 4.949 4.640 -0.000 0.000 0.254 90 D C -0.152 176.113 176.300 -0.058 0.000 1.097 90 D CA 0.756 54.724 54.000 -0.054 0.000 0.870 90 D CB 2.042 42.855 40.800 0.021 0.000 1.253 90 D HN 0.310 nan 8.370 nan 0.000 0.500 91 I N 1.738 122.350 120.570 0.071 0.000 2.571 91 I HA 0.238 4.407 4.170 -0.000 0.000 0.289 91 I C -1.540 174.704 176.117 0.211 0.000 1.115 91 I CA -0.886 60.462 61.300 0.079 0.000 1.045 91 I CB 3.015 41.058 38.000 0.071 0.000 1.238 91 I HN -0.208 nan 8.210 nan 0.000 0.424 92 L N 8.121 129.429 121.223 0.142 0.000 2.349 92 L HA 0.613 4.953 4.340 -0.000 0.000 0.278 92 L C -1.208 175.717 176.870 0.090 0.000 0.996 92 L CA -0.278 54.686 54.840 0.207 0.000 0.825 92 L CB 1.275 43.462 42.059 0.212 0.000 1.243 92 L HN 0.327 nan 8.230 nan 0.000 0.412 93 I N 4.791 125.402 120.570 0.068 0.000 2.359 93 I HA 0.308 4.478 4.170 -0.000 0.000 0.284 93 I C -0.180 175.951 176.117 0.023 0.000 1.018 93 I CA -0.365 60.956 61.300 0.034 0.000 1.173 93 I CB 0.956 38.970 38.000 0.024 0.000 1.326 93 I HN 0.578 nan 8.210 nan 0.000 0.462 94 N N 5.145 123.857 118.700 0.020 0.000 2.508 94 N HA 0.042 4.782 4.740 -0.000 0.000 0.253 94 N C 0.840 176.358 175.510 0.013 0.000 1.145 94 N CA 0.220 53.276 53.050 0.010 0.000 0.973 94 N CB 0.615 39.109 38.487 0.013 0.000 1.305 94 N HN 0.600 nan 8.380 nan 0.000 0.506 95 N N 1.213 119.924 118.700 0.018 0.000 2.460 95 N HA 0.073 4.813 4.740 -0.000 0.000 0.193 95 N C 0.151 175.687 175.510 0.043 0.000 1.080 95 N CA -0.182 52.886 53.050 0.030 0.000 0.869 95 N CB 0.300 38.807 38.487 0.034 0.000 1.201 95 N HN 0.337 nan 8.380 nan 0.000 0.457 96 A N -0.183 122.667 122.820 0.051 0.000 2.511 96 A HA 0.550 4.870 4.320 -0.000 0.000 0.242 96 A C 0.595 178.215 177.584 0.059 0.000 1.069 96 A CA 0.674 52.757 52.037 0.076 0.000 0.763 96 A CB -0.414 18.657 19.000 0.117 0.000 1.001 96 A HN 0.492 nan 8.150 nan 0.000 0.498 97 G N 0.236 109.077 108.800 0.068 0.000 2.506 97 G HA2 0.557 4.517 3.960 -0.000 0.000 0.292 97 G HA3 0.557 4.517 3.960 -0.000 0.000 0.292 97 G C -0.841 174.103 174.900 0.074 0.000 1.425 97 G CA -0.134 45.008 45.100 0.069 0.000 0.788 97 G HN 1.531 nan 8.290 nan 0.000 0.490 98 I N -2.580 118.039 120.570 0.082 0.000 2.957 98 I HA 0.963 5.133 4.170 -0.000 0.000 0.310 98 I C 0.337 176.528 176.117 0.123 0.000 1.063 98 I CA -1.285 60.052 61.300 0.063 0.000 1.033 98 I CB 2.713 40.717 38.000 0.007 0.000 1.230 98 I HN 0.938 nan 8.210 nan 0.000 0.447 99 G N 2.750 111.570 108.800 0.034 0.000 5.102 99 G HA2 0.376 4.336 3.960 -0.000 0.000 0.212 99 G HA3 0.376 4.336 3.960 -0.000 0.000 0.212 99 G C -2.660 172.260 174.900 0.033 0.000 0.832 99 G CA -0.429 44.625 45.100 -0.075 0.000 0.718 99 G HN 0.556 nan 8.290 nan 0.000 0.506 100 P HA 0.406 nan 4.420 nan 0.000 0.274 100 P C 0.485 177.945 177.300 0.266 0.000 1.231 100 P CA 0.099 63.310 63.100 0.185 0.000 0.790 100 P CB 1.778 33.569 31.700 0.151 0.000 0.951 101 G N 0.022 108.813 108.800 -0.016 0.000 2.425 101 G HA2 0.606 4.565 3.960 -0.000 0.000 0.302 101 G HA3 0.606 4.565 3.960 -0.000 0.000 0.302 101 G C -1.170 173.517 174.900 -0.354 0.000 1.159 101 G CA -0.460 44.250 45.100 -0.650 0.000 0.865 101 G HN 0.728 nan 8.290 nan 0.000 0.515 102 A N 0.670 123.200 122.820 -0.483 0.000 2.565 102 A HA 0.604 4.923 4.320 -0.000 0.000 0.298 102 A C -0.927 176.445 177.584 -0.354 0.000 1.062 102 A CA -0.800 50.967 52.037 -0.451 0.000 0.723 102 A CB 0.540 19.092 19.000 -0.746 0.000 1.282 102 A HN 0.537 nan 8.150 nan 0.000 0.400 103 F N 1.362 121.196 119.950 -0.194 0.000 2.485 103 F HA 0.242 4.768 4.527 -0.000 0.000 0.327 103 F C 1.964 177.714 175.800 -0.084 0.000 1.203 103 F CA 0.727 58.665 58.000 -0.103 0.000 1.295 103 F CB 0.593 39.544 39.000 -0.082 0.000 1.191 103 F HN 0.694 nan 8.300 nan 0.000 0.588 104 I N 0.744 121.431 120.570 0.195 0.000 2.194 104 I HA -0.320 3.850 4.170 -0.000 0.000 0.246 104 I C 1.717 177.871 176.117 0.063 0.000 1.093 104 I CA 1.749 63.117 61.300 0.114 0.000 1.355 104 I CB -0.088 37.980 38.000 0.113 0.000 1.046 104 I HN 0.676 nan 8.210 nan 0.000 0.413 105 E N 0.663 120.899 120.200 0.059 0.000 2.338 105 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 105 E C 1.555 178.146 176.600 -0.015 0.000 1.007 105 E CA 1.036 57.440 56.400 0.007 0.000 0.849 105 E CB -0.016 29.669 29.700 -0.024 0.000 0.774 105 E HN 0.649 nan 8.360 nan 0.000 0.506 106 E N -0.149 120.040 120.200 -0.019 0.000 2.481 106 E HA 0.073 4.423 4.350 -0.000 0.000 0.198 106 E C -0.209 176.277 176.600 -0.190 0.000 1.027 106 E CA 0.106 56.455 56.400 -0.085 0.000 0.900 106 E CB 0.652 30.305 29.700 -0.078 0.000 0.993 106 E HN -0.031 nan 8.360 nan 0.000 0.482 107 T N 2.517 116.980 114.554 -0.151 0.000 2.729 107 T HA 0.139 4.489 4.350 -0.000 0.000 0.296 107 T C 0.331 175.014 174.700 -0.028 0.000 0.928 107 T CA -0.344 61.643 62.100 -0.187 0.000 1.045 107 T CB 0.972 69.843 68.868 0.006 0.000 0.902 107 T HN 0.141 nan 8.240 nan 0.000 0.500 108 T N 0.404 114.963 114.554 0.008 0.000 2.874 108 T HA 0.309 4.659 4.350 -0.000 0.000 0.281 108 T C 1.330 176.138 174.700 0.181 0.000 0.994 108 T CA -0.885 61.267 62.100 0.087 0.000 1.015 108 T CB 1.297 70.223 68.868 0.096 0.000 1.028 108 T HN 0.630 nan 8.240 nan 0.000 0.523 109 E N 0.228 120.498 120.200 0.118 0.000 2.070 109 E HA -0.294 4.056 4.350 -0.000 0.000 0.197 109 E C 2.133 178.856 176.600 0.205 0.000 1.004 109 E CA 1.553 58.029 56.400 0.127 0.000 0.805 109 E CB -0.124 29.610 29.700 0.057 0.000 0.744 109 E HN 0.827 nan 8.360 nan 0.000 0.451 110 Q N -0.540 119.365 119.800 0.176 0.000 2.096 110 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 110 Q C 2.000 178.133 176.000 0.221 0.000 0.982 110 Q CA 1.820 57.724 55.803 0.168 0.000 0.850 110 Q CB -0.250 28.567 28.738 0.131 0.000 0.901 110 Q HN 0.404 nan 8.270 nan 0.000 0.422 111 F N -0.167 119.848 119.950 0.109 0.000 2.102 111 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 111 F C 1.837 177.714 175.800 0.130 0.000 1.105 111 F CA 1.569 59.630 58.000 0.102 0.000 1.239 111 F CB -0.354 38.701 39.000 0.092 0.000 0.991 111 F HN 0.184 nan 8.300 nan 0.000 0.474 112 F N 1.353 121.494 119.950 0.318 0.000 2.069 112 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 112 F C 2.251 178.096 175.800 0.076 0.000 1.113 112 F CA 2.170 60.288 58.000 0.197 0.000 1.214 112 F CB -0.593 38.505 39.000 0.164 0.000 0.978 112 F HN -0.064 nan 8.300 nan 0.000 0.474 113 D N 0.138 120.744 120.400 0.344 0.000 2.149 113 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 113 D C 1.386 177.715 176.300 0.047 0.000 0.990 113 D CA 0.856 54.978 54.000 0.203 0.000 0.839 113 D CB -0.451 40.451 40.800 0.171 0.000 0.948 113 D HN 0.263 nan 8.370 nan 0.000 0.460 117 S N 0.965 116.656 115.700 -0.016 0.000 2.365 117 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 117 S C 1.787 176.404 174.600 0.028 0.000 1.039 117 S CA 2.182 60.396 58.200 0.024 0.000 1.033 117 S CB -0.049 63.164 63.200 0.023 0.000 0.887 117 S HN 0.406 nan 8.310 nan 0.000 0.447 118 V N 2.128 122.043 119.914 0.001 0.000 2.407 118 V HA -0.017 4.103 4.120 -0.000 0.000 0.245 118 V C 1.755 177.855 176.094 0.011 0.000 1.041 118 V CA 1.406 63.713 62.300 0.011 0.000 1.040 118 V CB -0.604 31.219 31.823 -0.000 0.000 0.671 118 V HN 0.371 nan 8.190 nan 0.000 0.455 119 N N -0.399 118.291 118.700 -0.017 0.000 2.405 119 N HA 0.190 4.930 4.740 -0.000 0.000 0.175 119 N C 1.313 176.804 175.510 -0.032 0.000 1.051 119 N CA 1.136 54.168 53.050 -0.030 0.000 0.899 119 N CB 0.617 39.059 38.487 -0.074 0.000 1.000 119 N HN 0.478 nan 8.380 nan 0.000 0.451 120 A N 0.045 122.854 122.820 -0.019 0.000 1.971 120 A HA 0.160 4.479 4.320 -0.000 0.000 0.200 120 A C 1.925 179.544 177.584 0.058 0.000 1.658 120 A CA 0.217 52.250 52.037 -0.007 0.000 0.962 120 A CB 0.045 19.012 19.000 -0.054 0.000 1.053 120 A HN 0.067 nan 8.150 nan 0.000 0.533 121 K N 0.373 120.823 120.400 0.084 0.000 2.001 121 K HA -0.028 4.292 4.320 -0.000 0.000 0.208 121 K C 2.120 178.922 176.600 0.336 0.000 1.048 121 K CA 1.419 57.834 56.287 0.214 0.000 0.932 121 K CB -0.311 32.310 32.500 0.202 0.000 0.715 121 K HN 0.318 nan 8.250 nan 0.000 0.437 122 A N 1.503 124.450 122.820 0.212 0.000 1.883 122 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 122 A C -0.573 177.118 177.584 0.177 0.000 1.186 122 A CA 1.348 53.502 52.037 0.195 0.000 0.624 122 A CB -1.549 17.508 19.000 0.094 0.000 0.822 122 A HN 0.342 nan 8.150 nan 0.000 0.444 123 P HA -0.151 nan 4.420 nan 0.000 0.216 123 P C 1.443 178.798 177.300 0.092 0.000 1.150 123 P CA 1.020 64.171 63.100 0.086 0.000 0.837 123 P CB -0.156 31.577 31.700 0.056 0.000 0.786 124 F N -0.697 119.220 119.950 -0.055 0.000 2.075 124 F HA -0.191 4.336 4.527 -0.000 0.000 0.297 124 F C 1.899 177.544 175.800 -0.258 0.000 1.113 124 F CA 1.633 59.513 58.000 -0.200 0.000 1.218 124 F CB -0.758 38.051 39.000 -0.319 0.000 0.984 124 F HN -0.226 nan 8.300 nan 0.000 0.472 125 F N 0.232 120.288 119.950 0.177 0.000 2.325 125 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 125 F C 2.198 178.016 175.800 0.031 0.000 1.090 125 F CA 0.984 59.027 58.000 0.072 0.000 1.392 125 F CB -0.733 38.358 39.000 0.152 0.000 1.053 125 F HN -0.033 nan 8.300 nan 0.000 0.521 126 I N -0.336 120.360 120.570 0.209 0.000 2.252 126 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 126 I C 2.278 178.485 176.117 0.151 0.000 1.102 126 I CA 1.318 62.767 61.300 0.249 0.000 1.385 126 I CB -0.372 37.723 38.000 0.158 0.000 1.064 126 I HN 0.062 nan 8.210 nan 0.000 0.414 127 I N 0.121 120.683 120.570 -0.014 0.000 2.202 127 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 127 I C 2.680 178.676 176.117 -0.202 0.000 1.091 127 I CA 1.309 62.543 61.300 -0.110 0.000 1.368 127 I CB -0.446 37.440 38.000 -0.189 0.000 1.058 127 I HN 0.346 nan 8.210 nan 0.000 0.410 128 Q N 0.610 120.223 119.800 -0.312 0.000 2.077 128 Q HA -0.282 4.058 4.340 -0.000 0.000 0.206 128 Q C 2.207 178.090 176.000 -0.196 0.000 0.989 128 Q CA 1.739 57.364 55.803 -0.297 0.000 0.853 128 Q CB 0.058 28.619 28.738 -0.296 0.000 0.907 128 Q HN 0.485 nan 8.270 nan 0.000 0.418 129 Q N -0.829 118.853 119.800 -0.197 0.000 2.245 129 Q HA -0.003 4.336 4.340 -0.000 0.000 0.201 129 Q C 1.844 177.519 176.000 -0.541 0.000 0.955 129 Q CA 1.057 56.622 55.803 -0.397 0.000 0.870 129 Q CB -0.130 28.283 28.738 -0.543 0.000 0.945 129 Q HN 0.456 nan 8.270 nan 0.000 0.461 130 A N 0.975 123.606 122.820 -0.314 0.000 2.015 130 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 130 A C 2.167 179.651 177.584 -0.168 0.000 1.163 130 A CA 0.692 52.669 52.037 -0.099 0.000 0.646 130 A CB -0.593 18.464 19.000 0.096 0.000 0.806 130 A HN 0.305 nan 8.150 nan 0.000 0.448 131 L N 0.476 121.591 121.223 -0.179 0.000 2.127 131 L HA -0.186 4.153 4.340 -0.000 0.000 0.211 131 L C 2.793 179.579 176.870 -0.140 0.000 1.089 131 L CA 1.592 56.334 54.840 -0.163 0.000 0.757 131 L CB -0.532 41.434 42.059 -0.155 0.000 0.899 131 L HN 0.600 nan 8.230 nan 0.000 0.434 132 S N -0.771 114.850 115.700 -0.131 0.000 2.522 132 S HA -0.040 4.430 4.470 -0.000 0.000 0.227 132 S C 1.894 176.453 174.600 -0.067 0.000 0.986 132 S CA 0.219 58.363 58.200 -0.093 0.000 0.929 132 S CB -0.025 63.124 63.200 -0.086 0.000 0.769 132 S HN 0.423 nan 8.310 nan 0.000 0.529 133 R N -0.213 120.245 120.500 -0.070 0.000 2.279 133 R HA 0.437 4.776 4.340 -0.000 0.000 0.195 133 R C -0.065 176.153 176.300 -0.137 0.000 0.905 133 R CA -0.113 55.989 56.100 0.004 0.000 1.044 133 R CB 0.083 30.523 30.300 0.234 0.000 1.056 133 R HN 0.323 nan 8.270 nan 0.000 0.535 134 L N 2.227 123.273 121.223 -0.294 0.000 2.380 134 L HA 0.204 4.544 4.340 -0.000 0.000 0.273 134 L C 0.441 177.188 176.870 -0.206 0.000 1.138 134 L CA -0.174 54.429 54.840 -0.396 0.000 0.832 134 L CB 0.695 42.510 42.059 -0.407 0.000 1.124 134 L HN 0.038 nan 8.230 nan 0.000 0.454 135 R N 1.225 121.622 120.500 -0.171 0.000 2.637 135 R HA 0.148 4.487 4.340 -0.000 0.000 0.269 135 R C -0.652 175.591 176.300 -0.096 0.000 1.089 135 R CA -1.016 55.025 56.100 -0.097 0.000 1.177 135 R CB 0.377 30.640 30.300 -0.061 0.000 1.091 135 R HN 0.486 nan 8.270 nan 0.000 0.540 136 D N 1.766 122.126 120.400 -0.066 0.000 2.478 136 D HA -0.055 4.585 4.640 -0.000 0.000 0.234 136 D C 0.407 176.676 176.300 -0.052 0.000 1.154 136 D CA 0.762 54.729 54.000 -0.056 0.000 0.874 136 D CB 0.199 40.977 40.800 -0.037 0.000 1.198 136 D HN 0.448 nan 8.370 nan 0.000 0.455 137 N N -0.303 118.368 118.700 -0.047 0.000 2.782 137 N HA -0.181 4.559 4.740 -0.000 0.000 0.251 137 N C -0.445 175.033 175.510 -0.054 0.000 1.101 137 N CA 0.612 53.639 53.050 -0.038 0.000 0.764 137 N CB -1.353 37.120 38.487 -0.023 0.000 1.122 137 N HN 0.182 nan 8.380 nan 0.000 0.561 138 S N 0.201 115.853 115.700 -0.079 0.000 2.641 138 S HA 0.486 4.956 4.470 -0.000 0.000 0.261 138 S C 0.724 175.270 174.600 -0.090 0.000 1.257 138 S CA -0.280 57.860 58.200 -0.100 0.000 0.983 138 S CB 1.201 64.302 63.200 -0.164 0.000 0.990 138 S HN 0.111 nan 8.310 nan 0.000 0.572 139 R N 0.776 121.223 120.500 -0.089 0.000 2.538 139 R HA 0.500 4.840 4.340 -0.000 0.000 0.292 139 R C -1.372 174.892 176.300 -0.060 0.000 1.008 139 R CA -0.249 55.807 56.100 -0.073 0.000 0.896 139 R CB 0.950 31.211 30.300 -0.065 0.000 1.187 139 R HN 0.531 nan 8.270 nan 0.000 0.440 140 I N 4.476 125.012 120.570 -0.057 0.000 2.389 140 I HA 0.480 4.650 4.170 -0.000 0.000 0.288 140 I C -0.197 175.905 176.117 -0.026 0.000 0.999 140 I CA -0.740 60.538 61.300 -0.037 0.000 1.129 140 I CB 1.648 39.617 38.000 -0.052 0.000 1.288 140 I HN 0.388 nan 8.210 nan 0.000 0.444 141 I N 6.276 126.841 120.570 -0.008 0.000 2.447 141 I HA 0.332 4.502 4.170 -0.000 0.000 0.287 141 I C -0.668 175.452 176.117 0.005 0.000 1.023 141 I CA -0.543 60.755 61.300 -0.003 0.000 1.083 141 I CB 1.597 39.598 38.000 0.001 0.000 1.245 141 I HN 0.483 nan 8.210 nan 0.000 0.434 142 N N 6.883 125.586 118.700 0.004 0.000 2.400 142 N HA 0.440 5.180 4.740 -0.000 0.000 0.288 142 N C -0.752 174.760 175.510 0.004 0.000 1.024 142 N CA -0.578 52.474 53.050 0.004 0.000 0.894 142 N CB 2.332 40.820 38.487 0.002 0.000 1.173 142 N HN 0.325 nan 8.380 nan 0.000 0.487 143 I N 1.143 121.716 120.570 0.005 0.000 2.337 143 I HA 0.148 4.318 4.170 -0.000 0.000 0.291 143 I C 1.317 177.427 176.117 -0.012 0.000 1.046 143 I CA 0.166 61.469 61.300 0.005 0.000 1.324 143 I CB 0.316 38.326 38.000 0.016 0.000 1.409 143 I HN 0.425 nan 8.210 nan 0.000 0.494 144 S N 4.678 120.364 115.700 -0.023 0.000 3.006 144 S HA 0.633 5.103 4.470 -0.000 0.000 0.225 144 S C 0.033 174.600 174.600 -0.055 0.000 1.097 144 S CA -0.199 57.966 58.200 -0.059 0.000 1.260 144 S CB 1.144 64.313 63.200 -0.051 0.000 1.085 144 S HN 0.684 nan 8.310 nan 0.000 0.568 145 S N -1.409 114.251 115.700 -0.067 0.000 2.542 145 S HA 0.585 5.054 4.470 -0.000 0.000 0.276 145 S C 0.044 174.616 174.600 -0.047 0.000 1.148 145 S CA 0.057 58.234 58.200 -0.038 0.000 0.886 145 S CB 0.939 64.149 63.200 0.016 0.000 1.109 145 S HN 1.048 nan 8.310 nan 0.000 0.458 146 A N 2.888 125.674 122.820 -0.057 0.000 2.216 146 A HA 0.298 4.617 4.320 -0.000 0.000 0.214 146 A C 2.043 179.602 177.584 -0.041 0.000 1.160 146 A CA 1.551 53.559 52.037 -0.050 0.000 0.725 146 A CB -0.961 18.006 19.000 -0.054 0.000 0.784 146 A HN 1.431 nan 8.150 nan 0.000 0.472 147 A N -0.023 122.773 122.820 -0.039 0.000 2.178 147 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 147 A C 2.201 179.791 177.584 0.011 0.000 1.157 147 A CA 1.955 53.996 52.037 0.007 0.000 0.689 147 A CB -1.104 17.947 19.000 0.085 0.000 0.787 147 A HN 0.775 nan 8.150 nan 0.000 0.465 148 T N -3.527 111.015 114.554 -0.021 0.000 3.118 148 T HA 0.040 4.389 4.350 -0.000 0.000 0.260 148 T C 1.564 176.258 174.700 -0.009 0.000 1.139 148 T CA 1.091 63.177 62.100 -0.023 0.000 1.085 148 T CB -0.073 68.768 68.868 -0.045 0.000 0.934 148 T HN 0.581 nan 8.240 nan 0.000 0.518 149 R N -0.160 120.339 120.500 -0.002 0.000 2.412 149 R HA 0.439 4.779 4.340 -0.000 0.000 0.212 149 R C -0.198 176.116 176.300 0.023 0.000 0.878 149 R CA -0.117 55.985 56.100 0.004 0.000 1.022 149 R CB 0.627 30.926 30.300 -0.002 0.000 1.265 149 R HN 0.379 nan 8.270 nan 0.000 0.620 150 I N 1.658 122.248 120.570 0.034 0.000 2.389 150 I HA 0.199 4.369 4.170 -0.000 0.000 0.288 150 I C -0.355 175.813 176.117 0.085 0.000 0.999 150 I CA -0.884 60.455 61.300 0.066 0.000 1.129 150 I CB 1.975 40.023 38.000 0.079 0.000 1.288 150 I HN -0.004 nan 8.210 nan 0.000 0.444 151 S N 7.618 123.376 115.700 0.096 0.000 2.488 151 S HA 0.398 4.867 4.470 -0.000 0.000 0.278 151 S C -0.381 174.296 174.600 0.129 0.000 1.259 151 S CA -0.205 58.057 58.200 0.103 0.000 1.061 151 S CB -0.018 63.238 63.200 0.093 0.000 0.910 151 S HN 0.500 nan 8.310 nan 0.000 0.491 152 L N 7.535 128.842 121.223 0.140 0.000 2.457 152 L HA 0.329 4.669 4.340 -0.000 0.000 0.252 152 L C -1.942 175.023 176.870 0.158 0.000 1.132 152 L CA -1.729 53.216 54.840 0.174 0.000 0.938 152 L CB 1.609 43.790 42.059 0.203 0.000 1.246 152 L HN 0.480 nan 8.230 nan 0.000 0.476 153 P HA -0.167 nan 4.420 nan 0.000 0.219 153 P C 0.897 178.070 177.300 -0.212 0.000 1.146 153 P CA 1.024 64.180 63.100 0.094 0.000 0.808 153 P CB 0.102 31.952 31.700 0.251 0.000 0.779 154 D N -1.547 118.531 120.400 -0.537 0.000 2.378 154 D HA -0.112 4.528 4.640 -0.000 0.000 0.227 154 D C 0.330 176.118 176.300 -0.853 0.000 1.012 154 D CA 0.547 53.823 54.000 -1.206 0.000 0.905 154 D CB -0.884 39.245 40.800 -1.118 0.000 0.895 154 D HN 0.242 nan 8.370 nan 0.000 0.532 155 F N 0.121 119.960 119.950 -0.184 0.000 2.790 155 F HA 0.360 4.887 4.527 -0.000 0.000 0.371 155 F C 1.542 177.404 175.800 0.102 0.000 1.293 155 F CA -0.768 57.229 58.000 -0.005 0.000 1.205 155 F CB 0.231 39.240 39.000 0.016 0.000 1.047 155 F HN -0.184 nan 8.300 nan 0.000 0.510 156 I N 0.607 121.264 120.570 0.144 0.000 2.163 156 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 156 I C 2.475 178.707 176.117 0.192 0.000 1.085 156 I CA 1.793 63.194 61.300 0.168 0.000 1.347 156 I CB 0.111 38.193 38.000 0.137 0.000 1.044 156 I HN 0.268 nan 8.210 nan 0.000 0.408 157 A N 0.036 122.991 122.820 0.226 0.000 1.908 157 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 157 A C 2.271 179.906 177.584 0.085 0.000 1.181 157 A CA 2.017 54.145 52.037 0.151 0.000 0.627 157 A CB -1.350 17.795 19.000 0.241 0.000 0.818 157 A HN 0.688 nan 8.150 nan 0.000 0.445 158 Y N 1.789 122.143 120.300 0.089 0.000 2.097 158 Y HA -0.139 4.411 4.550 -0.000 0.000 0.282 158 Y C 1.666 177.582 175.900 0.027 0.000 1.152 158 Y CA 1.108 59.243 58.100 0.059 0.000 1.136 158 Y CB -0.711 37.851 38.460 0.171 0.000 0.975 158 Y HN 0.276 nan 8.280 nan 0.000 0.498 162 K N 2.008 122.234 120.400 -0.290 0.000 2.155 162 K HA 0.281 4.600 4.320 -0.000 0.000 0.203 162 K C 2.399 178.916 176.600 -0.139 0.000 1.052 162 K CA 1.486 57.620 56.287 -0.255 0.000 0.948 162 K CB -0.988 31.279 32.500 -0.388 0.000 0.728 162 K HN 0.556 nan 8.250 nan 0.000 0.448 163 G N 1.427 110.162 108.800 -0.110 0.000 2.442 163 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 163 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 163 G C 1.702 176.583 174.900 -0.031 0.000 1.141 163 G CA 1.189 46.256 45.100 -0.054 0.000 0.763 163 G HN 0.369 nan 8.290 nan 0.000 0.554 164 A N 0.921 123.716 122.820 -0.042 0.000 1.902 164 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 164 A C 2.346 179.927 177.584 -0.006 0.000 1.181 164 A CA 1.258 53.282 52.037 -0.023 0.000 0.623 164 A CB -0.263 18.710 19.000 -0.044 0.000 0.818 164 A HN 0.278 nan 8.150 nan 0.000 0.443 165 I N 0.824 121.378 120.570 -0.026 0.000 2.163 165 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 165 I C 1.969 178.095 176.117 0.016 0.000 1.085 165 I CA 1.494 62.789 61.300 -0.008 0.000 1.347 165 I CB -1.680 36.297 38.000 -0.037 0.000 1.044 165 I HN 0.325 nan 8.210 nan 0.000 0.408 166 N N 0.626 119.330 118.700 0.007 0.000 2.069 166 N HA -0.103 4.637 4.740 -0.000 0.000 0.191 166 N C 1.093 176.669 175.510 0.110 0.000 1.031 166 N CA 0.925 53.995 53.050 0.033 0.000 0.852 166 N CB -0.751 37.735 38.487 -0.002 0.000 1.018 166 N HN 0.348 nan 8.380 nan 0.000 0.423 170 F N 2.779 122.712 119.950 -0.029 0.000 2.186 170 F HA 0.040 4.566 4.527 -0.000 0.000 0.299 170 F C 1.961 177.740 175.800 -0.035 0.000 1.090 170 F CA 1.929 59.909 58.000 -0.034 0.000 1.307 170 F CB -0.827 38.155 39.000 -0.029 0.000 1.019 170 F HN 0.143 nan 8.300 nan 0.000 0.489 171 T N 1.750 115.901 114.554 -0.671 0.000 2.770 171 T HA -0.051 4.299 4.350 -0.000 0.000 0.263 171 T C 2.108 176.602 174.700 -0.343 0.000 1.039 171 T CA 1.656 63.347 62.100 -0.682 0.000 1.142 171 T CB -0.517 68.123 68.868 -0.381 0.000 0.868 171 T HN 0.282 nan 8.240 nan 0.000 0.435 172 L N 0.849 121.950 121.223 -0.203 0.000 2.141 172 L HA -0.035 4.305 4.340 -0.000 0.000 0.209 172 L C 2.981 179.764 176.870 -0.145 0.000 1.094 172 L CA 0.800 55.550 54.840 -0.150 0.000 0.763 172 L CB -0.615 41.372 42.059 -0.119 0.000 0.908 172 L HN 0.250 nan 8.230 nan 0.000 0.437 173 A N 0.303 123.038 122.820 -0.142 0.000 1.948 173 A HA -0.297 4.022 4.320 -0.000 0.000 0.220 173 A C 2.383 179.889 177.584 -0.129 0.000 1.177 173 A CA 2.190 54.157 52.037 -0.117 0.000 0.636 173 A CB -0.449 18.500 19.000 -0.086 0.000 0.815 173 A HN 0.375 nan 8.150 nan 0.000 0.449 174 K N -0.652 119.652 120.400 -0.161 0.000 2.057 174 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 174 K C 2.315 178.845 176.600 -0.116 0.000 1.050 174 K CA 1.656 57.858 56.287 -0.142 0.000 0.935 174 K CB -0.193 32.207 32.500 -0.167 0.000 0.715 174 K HN 0.657 nan 8.250 nan 0.000 0.439 175 Q N 0.409 120.137 119.800 -0.121 0.000 2.049 175 Q HA -0.083 4.257 4.340 -0.000 0.000 0.198 175 Q C 1.943 177.889 176.000 -0.090 0.000 0.971 175 Q CA 1.148 56.892 55.803 -0.098 0.000 0.833 175 Q CB 0.058 28.735 28.738 -0.102 0.000 0.896 175 Q HN 0.366 nan 8.270 nan 0.000 0.434 176 L N 0.057 121.222 121.223 -0.098 0.000 2.478 176 L HA 0.057 4.397 4.340 -0.000 0.000 0.223 176 L C 2.193 179.016 176.870 -0.078 0.000 1.140 176 L CA 0.440 55.225 54.840 -0.091 0.000 0.842 176 L CB -0.363 41.635 42.059 -0.102 0.000 0.953 176 L HN 0.373 nan 8.230 nan 0.000 0.452 177 G N 0.088 108.842 108.800 -0.078 0.000 2.448 177 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 177 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 177 G C 1.774 176.650 174.900 -0.041 0.000 1.127 177 G CA 0.734 45.795 45.100 -0.065 0.000 0.766 177 G HN 0.450 nan 8.290 nan 0.000 0.552 178 A N 0.664 123.457 122.820 -0.044 0.000 2.024 178 A HA -0.019 4.301 4.320 -0.000 0.000 0.220 178 A C 2.314 179.882 177.584 -0.027 0.000 1.164 178 A CA 1.199 53.218 52.037 -0.031 0.000 0.643 178 A CB -0.213 18.765 19.000 -0.037 0.000 0.806 178 A HN 0.383 nan 8.150 nan 0.000 0.451 179 R N -1.756 118.721 120.500 -0.038 0.000 2.393 179 R HA 0.259 4.599 4.340 -0.000 0.000 0.244 179 R C 1.148 177.428 176.300 -0.033 0.000 0.920 179 R CA 0.481 56.557 56.100 -0.040 0.000 1.076 179 R CB 0.119 30.384 30.300 -0.058 0.000 1.119 179 R HN 0.639 nan 8.270 nan 0.000 0.524 180 G N 1.681 110.468 108.800 -0.021 0.000 2.159 180 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.256 180 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.256 180 G C 0.183 175.067 174.900 -0.026 0.000 0.977 180 G CA -0.153 44.943 45.100 -0.006 0.000 0.652 180 G HN 0.254 nan 8.290 nan 0.000 0.531 181 I N 2.332 122.872 120.570 -0.051 0.000 2.342 181 I HA 0.395 4.564 4.170 -0.000 0.000 0.291 181 I C 1.199 177.275 176.117 -0.069 0.000 1.010 181 I CA 0.040 61.298 61.300 -0.070 0.000 1.308 181 I CB 1.317 39.262 38.000 -0.092 0.000 1.400 181 I HN 0.275 nan 8.210 nan 0.000 0.488 182 T N 3.443 117.956 114.554 -0.068 0.000 2.928 182 T HA 0.680 5.029 4.350 -0.000 0.000 0.284 182 T C -0.421 174.236 174.700 -0.070 0.000 1.008 182 T CA -0.678 61.380 62.100 -0.070 0.000 1.057 182 T CB 1.790 70.616 68.868 -0.070 0.000 1.018 182 T HN 0.257 nan 8.240 nan 0.000 0.493 183 V N 3.329 123.205 119.914 -0.063 0.000 2.488 183 V HA 0.541 4.661 4.120 -0.000 0.000 0.293 183 V C -0.777 175.300 176.094 -0.029 0.000 1.027 183 V CA -0.926 61.344 62.300 -0.050 0.000 0.862 183 V CB 1.269 33.057 31.823 -0.058 0.000 1.008 183 V HN 0.970 nan 8.190 nan 0.000 0.428 184 N N 2.133 120.821 118.700 -0.020 0.000 2.571 184 N HA 0.876 5.616 4.740 -0.000 0.000 0.273 184 N C -0.775 174.739 175.510 0.007 0.000 1.340 184 N CA -0.444 52.606 53.050 -0.000 0.000 0.789 184 N CB 2.829 41.315 38.487 -0.002 0.000 1.514 184 N HN 0.778 nan 8.380 nan 0.000 0.499 185 A N 0.628 123.459 122.820 0.017 0.000 2.401 185 A HA 0.751 5.071 4.320 -0.000 0.000 0.310 185 A C -0.793 176.802 177.584 0.019 0.000 1.075 185 A CA -0.557 51.489 52.037 0.014 0.000 0.746 185 A CB 0.895 19.901 19.000 0.010 0.000 1.277 185 A HN 0.578 nan 8.150 nan 0.000 0.425 186 I N 1.577 122.157 120.570 0.017 0.000 2.354 186 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 186 I C -1.164 174.958 176.117 0.007 0.000 0.989 186 I CA -0.591 60.722 61.300 0.021 0.000 1.188 186 I CB 1.704 39.720 38.000 0.027 0.000 1.342 186 I HN 0.393 nan 8.210 nan 0.000 0.457 187 L N 9.224 130.450 121.223 0.005 0.000 2.335 187 L HA 0.444 4.784 4.340 -0.000 0.000 0.268 187 L C -2.347 174.517 176.870 -0.010 0.000 1.037 187 L CA -1.495 53.339 54.840 -0.010 0.000 0.895 187 L CB 0.285 42.337 42.059 -0.013 0.000 1.266 187 L HN 0.263 nan 8.230 nan 0.000 0.439 188 P HA 0.273 nan 4.420 nan 0.000 0.274 188 P C 0.369 177.633 177.300 -0.060 0.000 1.231 188 P CA -0.246 62.843 63.100 -0.020 0.000 0.790 188 P CB 1.048 32.738 31.700 -0.016 0.000 0.951 189 G N 0.778 109.551 108.800 -0.044 0.000 2.582 189 G HA2 0.307 4.267 3.960 -0.000 0.000 0.232 189 G HA3 0.307 4.267 3.960 -0.000 0.000 0.232 189 G C -0.714 174.097 174.900 -0.148 0.000 1.458 189 G CA -0.610 44.431 45.100 -0.098 0.000 1.062 189 G HN 0.303 nan 8.290 nan 0.000 0.566 190 F N -0.369 119.564 119.950 -0.029 0.000 2.538 190 F HA 0.404 4.931 4.527 -0.000 0.000 0.371 190 F C 0.472 176.259 175.800 -0.022 0.000 1.087 190 F CA 0.253 58.232 58.000 -0.035 0.000 1.250 190 F CB 1.060 40.037 39.000 -0.038 0.000 1.110 190 F HN -0.082 nan 8.300 nan 0.000 0.570 191 V N 3.647 123.646 119.914 0.143 0.000 2.623 191 V HA 0.220 4.340 4.120 -0.000 0.000 0.304 191 V C -0.442 175.696 176.094 0.073 0.000 1.054 191 V CA -1.630 60.719 62.300 0.082 0.000 0.882 191 V CB 2.016 33.863 31.823 0.039 0.000 1.002 191 V HN 0.537 nan 8.190 nan 0.000 0.424 192 K N 3.663 124.097 120.400 0.057 0.000 2.315 192 K HA 0.364 4.684 4.320 -0.000 0.000 0.281 192 K C 0.376 176.995 176.600 0.032 0.000 1.086 192 K CA 0.213 56.526 56.287 0.043 0.000 1.042 192 K CB 0.080 32.597 32.500 0.029 0.000 0.949 192 K HN 0.951 nan 8.250 nan 0.000 0.450 193 T N -1.247 113.327 114.554 0.033 0.000 0.000 193 T HA 0.332 4.682 4.350 -0.000 0.000 0.000 193 T C -0.771 173.944 174.700 0.025 0.000 0.000 193 T CA -1.133 60.981 62.100 0.024 0.000 0.000 193 T CB 1.582 70.462 68.868 0.020 0.000 0.000 193 T HN 0.136 nan 8.240 nan 0.000 0.000 197 A N 0.589 123.435 122.820 0.043 0.000 1.908 197 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 197 A C 2.285 179.892 177.584 0.038 0.000 1.181 197 A CA 2.766 54.825 52.037 0.036 0.000 0.627 197 A CB -1.052 17.965 19.000 0.028 0.000 0.818 197 A HN 0.585 nan 8.150 nan 0.000 0.445 198 E N -0.750 119.477 120.200 0.045 0.000 2.122 198 E HA 0.094 4.444 4.350 -0.000 0.000 0.190 198 E C 1.952 178.586 176.600 0.056 0.000 0.977 198 E CA 1.130 57.557 56.400 0.045 0.000 0.820 198 E CB -0.806 28.922 29.700 0.046 0.000 0.770 198 E HN 0.555 nan 8.360 nan 0.000 0.462 199 L N 0.100 121.369 121.223 0.077 0.000 2.017 199 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 199 L C 2.410 179.319 176.870 0.066 0.000 1.073 199 L CA 1.652 56.551 54.840 0.099 0.000 0.745 199 L CB -0.179 41.973 42.059 0.155 0.000 0.894 199 L HN 0.378 nan 8.230 nan 0.000 0.432 200 L N -0.731 120.521 121.223 0.049 0.000 2.478 200 L HA -0.053 4.286 4.340 -0.000 0.000 0.223 200 L C 2.498 179.374 176.870 0.010 0.000 1.140 200 L CA 0.852 55.700 54.840 0.013 0.000 0.842 200 L CB -0.733 41.330 42.059 0.007 0.000 0.953 200 L HN 0.468 nan 8.230 nan 0.000 0.452 201 S N -1.299 114.414 115.700 0.021 0.000 2.442 201 S HA -0.178 4.292 4.470 -0.000 0.000 0.236 201 S C 0.845 175.453 174.600 0.014 0.000 1.007 201 S CA 0.462 58.672 58.200 0.017 0.000 0.965 201 S CB -0.486 62.726 63.200 0.021 0.000 0.773 201 S HN 0.413 nan 8.310 nan 0.000 0.504 202 D N 4.192 124.602 120.400 0.017 0.000 2.339 202 D HA 0.321 4.961 4.640 -0.000 0.000 0.256 202 D C -1.758 174.546 176.300 0.007 0.000 1.214 202 D CA -1.953 52.056 54.000 0.015 0.000 0.877 202 D CB 0.785 41.598 40.800 0.022 0.000 1.111 202 D HN 0.185 nan 8.370 nan 0.000 0.478 207 Q N 0.215 119.998 119.800 -0.028 0.000 2.077 207 Q HA -0.238 4.102 4.340 -0.000 0.000 0.206 207 Q C 1.876 177.863 176.000 -0.021 0.000 0.989 207 Q CA 2.323 58.116 55.803 -0.017 0.000 0.853 207 Q CB -0.289 28.457 28.738 0.013 0.000 0.907 207 Q HN 0.468 nan 8.270 nan 0.000 0.418 208 Y N 0.263 120.500 120.300 -0.105 0.000 2.128 208 Y HA -0.271 4.279 4.550 -0.000 0.000 0.284 208 Y C 2.022 177.805 175.900 -0.194 0.000 1.154 208 Y CA 1.949 59.982 58.100 -0.112 0.000 1.149 208 Y CB -0.619 37.785 38.460 -0.092 0.000 0.976 208 Y HN 0.214 nan 8.280 nan 0.000 0.505 209 A N -0.715 121.839 122.820 -0.443 0.000 1.933 209 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 209 A C 2.197 179.544 177.584 -0.396 0.000 1.175 209 A CA 2.182 53.745 52.037 -0.789 0.000 0.628 209 A CB -1.244 17.163 19.000 -0.988 0.000 0.814 209 A HN 0.545 nan 8.150 nan 0.000 0.444 210 T N -0.007 114.405 114.554 -0.237 0.000 2.732 210 T HA -0.109 4.241 4.350 -0.000 0.000 0.261 210 T C 2.155 176.791 174.700 -0.107 0.000 1.040 210 T CA 2.044 64.071 62.100 -0.122 0.000 1.145 210 T CB -0.688 68.136 68.868 -0.074 0.000 0.866 210 T HN 0.772 nan 8.240 nan 0.000 0.427 211 T N 1.602 116.079 114.554 -0.129 0.000 3.055 211 T HA 0.067 4.417 4.350 -0.000 0.000 0.265 211 T C 2.089 176.716 174.700 -0.121 0.000 1.111 211 T CA 0.570 62.613 62.100 -0.095 0.000 1.118 211 T CB -0.885 67.944 68.868 -0.065 0.000 0.909 211 T HN 0.635 nan 8.240 nan 0.000 0.501 212 I N 0.149 120.594 120.570 -0.208 0.000 2.614 212 I HA 0.100 4.270 4.170 -0.000 0.000 0.258 212 I C 1.288 177.347 176.117 -0.096 0.000 1.189 212 I CA 0.084 61.271 61.300 -0.189 0.000 1.462 212 I CB -0.616 37.188 38.000 -0.327 0.000 1.092 212 I HN 0.163 nan 8.210 nan 0.000 0.442 213 S N 1.322 116.985 115.700 -0.062 0.000 2.549 213 S HA 0.464 4.934 4.470 -0.000 0.000 0.279 213 S C 1.425 175.975 174.600 -0.083 0.000 1.321 213 S CA 0.038 58.230 58.200 -0.014 0.000 1.054 213 S CB 1.409 64.655 63.200 0.076 0.000 0.899 213 S HN 0.459 nan 8.310 nan 0.000 0.497 214 A N 4.338 127.037 122.820 -0.202 0.000 2.076 214 A HA 0.033 4.353 4.320 -0.000 0.000 0.220 214 A C 1.153 178.450 177.584 -0.477 0.000 1.160 214 A CA 1.287 53.085 52.037 -0.398 0.000 0.653 214 A CB -0.665 17.974 19.000 -0.602 0.000 0.801 214 A HN 0.860 nan 8.150 nan 0.000 0.455 215 F N -1.330 118.610 119.950 -0.016 0.000 2.727 215 F HA 0.207 4.734 4.527 -0.000 0.000 0.302 215 F C 1.016 176.805 175.800 -0.018 0.000 1.097 215 F CA -0.028 57.964 58.000 -0.014 0.000 1.330 215 F CB -0.469 38.525 39.000 -0.011 0.000 1.084 215 F HN 0.306 nan 8.300 nan 0.000 0.578 216 N N 1.704 120.458 118.700 0.090 0.000 2.727 216 N HA -0.270 4.470 4.740 -0.000 0.000 0.249 216 N C -0.194 175.347 175.510 0.053 0.000 1.048 216 N CA 0.815 53.891 53.050 0.042 0.000 0.714 216 N CB -0.619 37.881 38.487 0.022 0.000 0.959 216 N HN 0.627 nan 8.380 nan 0.000 0.544 217 R N -1.357 119.188 120.500 0.075 0.000 2.774 217 R HA 0.616 4.956 4.340 -0.000 0.000 0.272 217 R C -0.509 175.815 176.300 0.040 0.000 1.000 217 R CA -1.104 55.023 56.100 0.044 0.000 0.906 217 R CB 0.673 30.999 30.300 0.043 0.000 1.227 217 R HN 0.004 nan 8.270 nan 0.000 0.468 218 L N 1.331 122.566 121.223 0.019 0.000 2.467 218 L HA 0.306 4.645 4.340 -0.000 0.000 0.270 218 L C 1.105 178.002 176.870 0.045 0.000 1.205 218 L CA 0.095 54.955 54.840 0.034 0.000 0.828 218 L CB 0.488 42.560 42.059 0.021 0.000 1.101 218 L HN 0.921 nan 8.230 nan 0.000 0.479 219 G N 1.345 110.185 108.800 0.066 0.000 2.527 219 G HA2 0.305 4.265 3.960 -0.000 0.000 0.248 219 G HA3 0.305 4.265 3.960 -0.000 0.000 0.248 219 G C -0.474 174.445 174.900 0.032 0.000 1.231 219 G CA -0.448 44.680 45.100 0.046 0.000 0.838 219 G HN 0.559 nan 8.290 nan 0.000 0.570 220 E N -0.045 120.162 120.200 0.013 0.000 2.263 220 E HA 0.206 4.556 4.350 -0.000 0.000 0.264 220 E C 1.638 178.243 176.600 0.008 0.000 0.923 220 E CA -0.734 55.671 56.400 0.008 0.000 0.802 220 E CB 1.880 31.578 29.700 -0.003 0.000 1.228 220 E HN 0.288 nan 8.360 nan 0.000 0.417 221 V N -0.369 119.551 119.914 0.010 0.000 2.380 221 V HA -0.288 3.832 4.120 -0.000 0.000 0.251 221 V C 1.444 177.541 176.094 0.006 0.000 1.063 221 V CA 1.807 64.113 62.300 0.010 0.000 1.055 221 V CB -0.585 31.244 31.823 0.011 0.000 0.657 221 V HN 0.493 nan 8.190 nan 0.000 0.455 222 E N 0.905 121.105 120.200 0.000 0.000 2.153 222 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 222 E C 1.953 178.549 176.600 -0.006 0.000 0.988 222 E CA 1.535 57.932 56.400 -0.004 0.000 0.811 222 E CB -0.482 29.212 29.700 -0.010 0.000 0.746 222 E HN 0.701 nan 8.360 nan 0.000 0.466 223 D N 0.077 120.470 120.400 -0.011 0.000 2.144 223 D HA -0.142 4.497 4.640 -0.000 0.000 0.199 223 D C 1.717 178.017 176.300 0.001 0.000 0.984 223 D CA 0.844 54.834 54.000 -0.016 0.000 0.834 223 D CB 0.018 40.805 40.800 -0.022 0.000 0.955 223 D HN 0.171 nan 8.370 nan 0.000 0.465 224 I N 1.234 121.810 120.570 0.009 0.000 2.277 224 I HA -0.096 4.074 4.170 -0.000 0.000 0.243 224 I C 2.593 178.725 176.117 0.024 0.000 1.094 224 I CA 0.428 61.740 61.300 0.018 0.000 1.393 224 I CB -1.457 36.554 38.000 0.018 0.000 1.078 224 I HN -0.143 nan 8.210 nan 0.000 0.417 225 A N 0.796 123.627 122.820 0.019 0.000 1.940 225 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 225 A C 1.942 179.545 177.584 0.030 0.000 1.176 225 A CA 1.985 54.035 52.037 0.022 0.000 0.631 225 A CB -0.618 18.390 19.000 0.014 0.000 0.814 225 A HN 0.363 nan 8.150 nan 0.000 0.446 226 D N -0.812 119.603 120.400 0.025 0.000 2.178 226 D HA -0.062 4.578 4.640 -0.000 0.000 0.202 226 D C 1.945 178.282 176.300 0.061 0.000 0.974 226 D CA 1.685 55.704 54.000 0.031 0.000 0.841 226 D CB -0.521 40.284 40.800 0.008 0.000 0.953 226 D HN 0.401 nan 8.370 nan 0.000 0.478 227 T N 0.502 115.093 114.554 0.062 0.000 2.812 227 T HA -0.042 4.307 4.350 -0.000 0.000 0.264 227 T C 2.045 176.828 174.700 0.139 0.000 1.042 227 T CA 1.239 63.404 62.100 0.108 0.000 1.140 227 T CB -0.226 68.692 68.868 0.082 0.000 0.870 227 T HN 0.165 nan 8.240 nan 0.000 0.445 228 A N 1.620 124.490 122.820 0.083 0.000 1.940 228 A HA 0.043 4.363 4.320 -0.000 0.000 0.219 228 A C 2.625 180.244 177.584 0.059 0.000 1.176 228 A CA 1.939 54.012 52.037 0.060 0.000 0.631 228 A CB -1.097 17.925 19.000 0.037 0.000 0.814 228 A HN 0.511 nan 8.150 nan 0.000 0.446 229 A N -1.098 121.767 122.820 0.074 0.000 1.940 229 A HA -0.055 4.264 4.320 -0.000 0.000 0.219 229 A C 2.028 179.673 177.584 0.102 0.000 1.176 229 A CA 1.695 53.775 52.037 0.071 0.000 0.631 229 A CB -0.695 18.346 19.000 0.069 0.000 0.814 229 A HN 0.788 nan 8.150 nan 0.000 0.446 230 F N 0.692 120.649 119.950 0.010 0.000 2.113 230 F HA -0.104 4.423 4.527 -0.001 0.000 0.297 230 F C 1.837 177.648 175.800 0.018 0.000 1.103 230 F CA 1.680 59.688 58.000 0.015 0.000 1.248 230 F CB -0.449 38.560 39.000 0.015 0.000 0.999 230 F HN 0.129 nan 8.300 nan 0.000 0.475 231 L N 0.180 121.284 121.223 -0.198 0.000 2.131 231 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 231 L C 2.676 179.417 176.870 -0.215 0.000 1.092 231 L CA 1.085 55.744 54.840 -0.301 0.000 0.759 231 L CB -1.188 40.822 42.059 -0.082 0.000 0.903 231 L HN 0.289 nan 8.230 nan 0.000 0.435 232 A N -0.416 122.336 122.820 -0.113 0.000 2.119 232 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 232 A C 1.456 178.991 177.584 -0.082 0.000 1.153 232 A CA 0.832 52.825 52.037 -0.072 0.000 0.692 232 A CB -0.364 18.623 19.000 -0.021 0.000 0.799 232 A HN 0.467 nan 8.150 nan 0.000 0.458 233 S N -1.269 114.358 115.700 -0.122 0.000 2.672 233 S HA 0.464 4.934 4.470 -0.000 0.000 0.276 233 S C -1.903 172.635 174.600 -0.104 0.000 1.207 233 S CA -1.131 57.020 58.200 -0.082 0.000 1.002 233 S CB 1.177 64.359 63.200 -0.030 0.000 0.998 233 S HN -0.000 nan 8.310 nan 0.000 0.542 234 P HA -0.025 nan 4.420 nan 0.000 0.220 234 P C 0.556 177.839 177.300 -0.029 0.000 1.148 234 P CA 0.964 64.043 63.100 -0.035 0.000 0.803 234 P CB -0.077 31.617 31.700 -0.010 0.000 0.782 235 D N -0.758 119.638 120.400 -0.006 0.000 2.228 235 D HA -0.121 4.519 4.640 -0.000 0.000 0.203 235 D C 1.452 177.773 176.300 0.035 0.000 0.988 235 D CA 1.484 55.530 54.000 0.075 0.000 0.864 235 D CB -0.531 40.404 40.800 0.226 0.000 0.928 235 D HN 0.261 nan 8.370 nan 0.000 0.469 236 S N -0.051 115.479 115.700 -0.283 0.000 2.614 236 S HA 0.057 4.527 4.470 -0.000 0.000 0.230 236 S C 1.464 175.997 174.600 -0.112 0.000 0.952 236 S CA -0.611 57.322 58.200 -0.444 0.000 0.949 236 S CB -0.051 62.479 63.200 -1.116 0.000 0.786 236 S HN 0.316 nan 8.310 nan 0.000 0.478 237 R N -0.038 120.469 120.500 0.011 0.000 2.200 237 R HA -0.018 4.322 4.340 -0.000 0.000 0.234 237 R C 1.468 177.932 176.300 0.273 0.000 1.127 237 R CA 0.954 57.114 56.100 0.100 0.000 0.989 237 R CB -0.458 29.905 30.300 0.105 0.000 0.869 237 R HN 0.679 nan 8.270 nan 0.000 0.459 238 W N 1.368 122.659 121.300 -0.014 0.000 3.239 238 W HA 0.272 4.933 4.660 0.000 0.000 0.348 238 W C -0.795 175.737 176.519 0.021 0.000 1.183 238 W CA -0.390 56.961 57.345 0.009 0.000 1.819 238 W CB 0.971 30.447 29.460 0.026 0.000 1.091 238 W HN -0.205 nan 8.180 nan 0.000 0.629 239 V N 1.773 121.731 119.914 0.073 0.000 2.328 239 V HA 0.347 4.466 4.120 -0.000 0.000 0.278 239 V C 0.115 176.180 176.094 -0.049 0.000 1.021 239 V CA 0.053 62.361 62.300 0.012 0.000 0.838 239 V CB 1.286 33.167 31.823 0.097 0.000 0.999 239 V HN -0.156 nan 8.190 nan 0.000 0.447 240 T N 2.799 117.300 114.554 -0.088 0.000 2.900 240 T HA 0.616 4.966 4.350 -0.000 0.000 0.303 240 T C 0.673 175.344 174.700 -0.049 0.000 1.142 240 T CA 0.664 62.717 62.100 -0.077 0.000 1.007 240 T CB 1.574 70.376 68.868 -0.109 0.000 1.156 240 T HN 1.451 nan 8.240 nan 0.000 0.490 241 G N 2.268 111.058 108.800 -0.017 0.000 2.155 241 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.257 241 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.257 241 G C 0.055 174.999 174.900 0.073 0.000 0.983 241 G CA 0.206 45.332 45.100 0.044 0.000 0.676 241 G HN 0.703 nan 8.290 nan 0.000 0.528 242 Q N -0.603 119.218 119.800 0.035 0.000 2.227 242 Q HA 0.647 4.986 4.340 -0.000 0.000 0.245 242 Q C 0.467 176.486 176.000 0.032 0.000 0.926 242 Q CA -0.290 55.532 55.803 0.032 0.000 0.895 242 Q CB 1.340 30.099 28.738 0.034 0.000 1.230 242 Q HN 0.455 nan 8.270 nan 0.000 0.450 243 L N 3.584 124.819 121.223 0.019 0.000 2.324 243 L HA 0.409 4.749 4.340 -0.000 0.000 0.274 243 L C -0.405 176.474 176.870 0.016 0.000 1.012 243 L CA -0.608 54.239 54.840 0.012 0.000 0.859 243 L CB 0.810 42.865 42.059 -0.007 0.000 1.224 243 L HN 0.301 nan 8.230 nan 0.000 0.429 244 I N 1.749 122.336 120.570 0.028 0.000 2.312 244 I HA 0.135 4.305 4.170 -0.000 0.000 0.291 244 I C 0.210 176.344 176.117 0.030 0.000 1.031 244 I CA -0.176 61.147 61.300 0.039 0.000 1.293 244 I CB 1.276 39.315 38.000 0.065 0.000 1.403 244 I HN 0.562 nan 8.210 nan 0.000 0.484 245 D N 6.142 126.557 120.400 0.025 0.000 2.383 245 D HA 0.253 4.893 4.640 -0.000 0.000 0.252 245 D C -0.306 176.014 176.300 0.034 0.000 1.166 245 D CA 0.042 54.055 54.000 0.023 0.000 0.879 245 D CB 0.919 41.731 40.800 0.020 0.000 1.164 245 D HN 0.268 nan 8.370 nan 0.000 0.462 246 V N 3.754 123.687 119.914 0.031 0.000 2.361 246 V HA 0.160 4.280 4.120 -0.000 0.000 0.252 246 V C 0.666 176.783 176.094 0.038 0.000 0.986 246 V CA -0.189 62.134 62.300 0.037 0.000 1.033 246 V CB 0.337 32.179 31.823 0.031 0.000 1.282 246 V HN 0.679 nan 8.190 nan 0.000 0.514 247 S N -0.201 115.532 115.700 0.054 0.000 2.701 247 S HA 0.373 4.843 4.470 -0.000 0.000 0.242 247 S C 1.293 175.963 174.600 0.116 0.000 1.025 247 S CA 0.367 58.605 58.200 0.063 0.000 1.016 247 S CB 0.770 63.993 63.200 0.038 0.000 0.977 247 S HN 1.556 nan 8.310 nan 0.000 0.546 248 G N 1.248 110.151 108.800 0.171 0.000 2.295 248 G HA2 0.130 4.089 3.960 -0.000 0.000 0.287 248 G HA3 0.130 4.089 3.960 -0.000 0.000 0.287 248 G C 0.942 175.997 174.900 0.258 0.000 1.055 248 G CA 0.036 45.361 45.100 0.376 0.000 0.922 248 G HN 1.877 nan 8.290 nan 0.000 0.503 249 G N -1.266 107.612 108.800 0.130 0.000 2.366 249 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.299 249 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.299 249 G C 0.477 175.361 174.900 -0.027 0.000 1.020 249 G CA 0.762 45.860 45.100 -0.004 0.000 1.026 249 G HN 1.686 nan 8.290 nan 0.000 0.512 250 S N -1.115 114.594 115.700 0.014 0.000 2.531 250 S HA 0.362 4.832 4.470 -0.000 0.000 0.279 250 S C 1.402 175.999 174.600 -0.005 0.000 1.305 250 S CA 0.324 58.526 58.200 0.004 0.000 1.058 250 S CB 0.928 64.149 63.200 0.035 0.000 0.899 250 S HN 1.351 nan 8.310 nan 0.000 0.493 251 C N 2.977 122.267 119.300 -0.017 0.000 4.167 251 C HA -0.155 4.305 4.460 -0.000 0.000 0.302 251 C C 0.878 175.866 174.990 -0.004 0.000 1.384 251 C CA -0.279 58.739 59.018 0.000 0.000 2.041 251 C CB -2.884 24.874 27.740 0.030 0.000 1.303 251 C HN 0.733 nan 8.230 nan 0.000 0.718 252 L N 0.000 121.210 121.223 -0.022 0.000 2.949 252 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 252 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 252 L CB 0.000 42.032 42.059 -0.044 0.000 0.961 252 L HN 0.000 nan 8.230 nan 0.000 0.502