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 2j8c_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.521 177.584 -0.105 0.000 1.274 1 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 1 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 2 L N 1.053 122.197 121.223 -0.131 0.000 2.333 2 L HA 0.646 4.986 4.340 -0.000 0.000 0.269 2 L C 0.188 176.925 176.870 -0.222 0.000 1.010 2 L CA -0.352 54.375 54.840 -0.188 0.000 0.818 2 L CB 1.600 43.547 42.059 -0.187 0.000 1.306 2 L HN 0.745 nan 8.230 nan 0.000 0.430 3 L N 0.746 121.773 121.223 -0.327 0.000 2.482 3 L HA 0.075 4.415 4.340 -0.000 0.000 0.273 3 L C 1.580 178.182 176.870 -0.445 0.000 1.228 3 L CA 0.233 54.785 54.840 -0.481 0.000 0.827 3 L CB 0.651 42.162 42.059 -0.913 0.000 1.099 3 L HN 0.950 nan 8.230 nan 0.000 0.494 4 S N 1.016 116.495 115.700 -0.370 0.000 2.419 4 S HA -0.204 4.266 4.470 -0.000 0.000 0.235 4 S C 1.125 175.686 174.600 -0.065 0.000 1.019 4 S CA 1.194 59.301 58.200 -0.155 0.000 0.982 4 S CB -0.459 62.720 63.200 -0.034 0.000 0.789 4 S HN 0.643 nan 8.310 nan 0.000 0.490 5 F N 0.595 120.560 119.950 0.025 0.000 2.653 5 F HA 0.580 5.107 4.527 -0.000 0.000 0.304 5 F C 1.628 177.511 175.800 0.138 0.000 1.092 5 F CA -0.800 57.241 58.000 0.069 0.000 1.279 5 F CB -0.375 38.685 39.000 0.100 0.000 1.044 5 F HN 0.231 nan 8.300 nan 0.000 0.564 6 E N 1.354 121.544 120.200 -0.018 0.000 2.170 6 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 6 E C 2.353 179.004 176.600 0.086 0.000 0.981 6 E CA 0.316 56.755 56.400 0.064 0.000 0.830 6 E CB -0.067 29.509 29.700 -0.206 0.000 0.775 6 E HN 0.436 nan 8.360 nan 0.000 0.470 7 R N 1.267 121.753 120.500 -0.025 0.000 2.105 7 R HA -0.187 4.153 4.340 -0.000 0.000 0.239 7 R C 2.290 178.552 176.300 -0.064 0.000 1.135 7 R CA 2.109 58.165 56.100 -0.074 0.000 0.967 7 R CB -0.203 30.053 30.300 -0.075 0.000 0.861 7 R HN 0.143 nan 8.270 nan 0.000 0.442 8 K N -1.159 119.183 120.400 -0.097 0.000 2.280 8 K HA -0.165 4.155 4.320 -0.000 0.000 0.202 8 K C 1.086 177.521 176.600 -0.275 0.000 1.047 8 K CA 1.474 57.629 56.287 -0.221 0.000 0.942 8 K CB -0.209 32.088 32.500 -0.337 0.000 0.739 8 K HN 0.295 nan 8.250 nan 0.000 0.457 9 Y N 1.269 121.576 120.300 0.012 0.000 2.517 9 Y HA 0.174 4.724 4.550 0.000 0.000 0.281 9 Y C 0.831 176.762 175.900 0.051 0.000 1.125 9 Y CA -0.135 57.987 58.100 0.036 0.000 1.283 9 Y CB 0.293 38.786 38.460 0.055 0.000 1.042 9 Y HN -0.138 nan 8.280 nan 0.000 0.547 10 R N 1.906 122.458 120.500 0.086 0.000 4.556 10 R HA 0.170 4.510 4.340 -0.000 0.000 0.197 10 R C -0.383 176.034 176.300 0.195 0.000 1.791 10 R CA -0.159 55.944 56.100 0.005 0.000 1.526 10 R CB -0.551 29.436 30.300 -0.522 0.000 1.410 10 R HN 0.074 nan 8.270 nan 0.000 0.826 11 V N -1.423 118.644 119.914 0.256 0.000 2.973 11 V HA 0.585 4.705 4.120 -0.000 0.000 0.314 11 V C -2.146 174.104 176.094 0.260 0.000 1.066 11 V CA -2.663 59.759 62.300 0.203 0.000 1.021 11 V CB 1.265 33.163 31.823 0.124 0.000 1.076 11 V HN 0.184 nan 8.190 nan 0.000 0.462 12 P HA 0.580 nan 4.420 nan 0.000 0.274 12 P C 0.162 177.536 177.300 0.123 0.000 1.231 12 P CA 0.944 64.145 63.100 0.169 0.000 0.790 12 P CB 0.877 32.655 31.700 0.130 0.000 0.951 13 G N -0.624 108.238 108.800 0.104 0.000 2.406 13 G HA2 0.412 4.372 3.960 -0.000 0.000 0.680 13 G HA3 0.412 4.372 3.960 -0.000 0.000 0.680 13 G C 0.120 175.058 174.900 0.064 0.000 1.338 13 G CA 0.343 45.490 45.100 0.079 0.000 0.941 13 G HN 0.992 nan 8.290 nan 0.000 0.633 14 G N -1.669 107.172 108.800 0.067 0.000 2.213 14 G HA2 0.192 4.152 3.960 -0.000 0.000 0.226 14 G HA3 0.192 4.152 3.960 -0.000 0.000 0.226 14 G C 1.058 176.014 174.900 0.094 0.000 0.992 14 G CA 1.197 46.337 45.100 0.066 0.000 0.632 14 G HN 2.725 nan 8.290 nan 0.000 0.511 15 T N -0.415 114.206 114.554 0.112 0.000 2.900 15 T HA 0.618 4.968 4.350 -0.000 0.000 0.307 15 T C 1.596 176.385 174.700 0.148 0.000 1.065 15 T CA 0.227 62.423 62.100 0.160 0.000 1.105 15 T CB 1.571 70.531 68.868 0.154 0.000 0.979 15 T HN 0.286 nan 8.240 nan 0.000 0.544 16 L N 1.448 122.797 121.223 0.209 0.000 2.408 16 L HA 0.315 4.655 4.340 -0.000 0.000 0.215 16 L C 0.145 177.086 176.870 0.118 0.000 1.081 16 L CA -0.007 54.947 54.840 0.191 0.000 0.840 16 L CB 0.362 42.599 42.059 0.297 0.000 1.002 16 L HN 0.471 nan 8.230 nan 0.000 0.468 17 V N -0.737 119.215 119.914 0.064 0.000 2.760 17 V HA 0.631 4.751 4.120 -0.000 0.000 0.309 17 V C 0.599 176.621 176.094 -0.120 0.000 1.077 17 V CA -0.111 62.078 62.300 -0.184 0.000 0.910 17 V CB 1.455 32.861 31.823 -0.695 0.000 1.008 17 V HN 0.304 nan 8.190 nan 0.000 0.424 18 G N 2.797 111.528 108.800 -0.115 0.000 2.175 18 G HA2 0.076 4.036 3.960 -0.000 0.000 0.244 18 G HA3 0.076 4.036 3.960 -0.000 0.000 0.244 18 G C 1.118 176.005 174.900 -0.022 0.000 0.982 18 G CA 0.588 45.668 45.100 -0.033 0.000 0.641 18 G HN 2.292 nan 8.290 nan 0.000 0.527 19 G N 1.093 109.891 108.800 -0.003 0.000 2.622 19 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.307 19 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.307 19 G C 1.021 175.931 174.900 0.017 0.000 1.226 19 G CA 1.347 46.451 45.100 0.006 0.000 0.997 19 G HN 1.895 nan 8.290 nan 0.000 0.551 20 N N 0.961 119.660 118.700 -0.001 0.000 2.336 20 N HA 0.188 4.928 4.740 -0.000 0.000 0.189 20 N C 2.250 177.741 175.510 -0.031 0.000 1.113 20 N CA 0.540 53.599 53.050 0.015 0.000 0.858 20 N CB 0.304 38.811 38.487 0.033 0.000 0.970 20 N HN 0.553 nan 8.380 nan 0.000 0.471 21 L N -0.075 121.064 121.223 -0.140 0.000 2.042 21 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 21 L C 0.581 177.178 176.870 -0.455 0.000 1.076 21 L CA 1.743 56.359 54.840 -0.373 0.000 0.749 21 L CB -0.110 41.566 42.059 -0.638 0.000 0.893 21 L HN 0.174 nan 8.230 nan 0.000 0.432 22 F N -1.768 118.138 119.950 -0.073 0.000 2.735 22 F HA 0.163 4.690 4.527 0.000 0.000 0.304 22 F C 0.246 175.593 175.800 -0.755 0.000 1.119 22 F CA -0.729 57.015 58.000 -0.428 0.000 1.280 22 F CB 0.238 38.997 39.000 -0.402 0.000 0.994 22 F HN -0.082 nan 8.300 nan 0.000 0.520 23 D N 2.306 122.600 120.400 -0.178 0.000 2.517 23 D HA 0.226 4.866 4.640 -0.000 0.000 0.220 23 D C -0.581 175.699 176.300 -0.033 0.000 1.158 23 D CA 0.242 54.178 54.000 -0.108 0.000 0.992 23 D CB -0.349 40.495 40.800 0.074 0.000 1.058 23 D HN 0.165 nan 8.370 nan 0.000 0.516 24 F N -0.286 119.505 119.950 -0.264 0.000 2.817 24 F HA 0.617 5.144 4.527 -0.000 0.000 0.317 24 F C -1.472 174.162 175.800 -0.277 0.000 1.168 24 F CA -1.607 56.331 58.000 -0.105 0.000 0.911 24 F CB 0.879 39.917 39.000 0.062 0.000 1.337 24 F HN -0.105 nan 8.300 nan 0.000 0.464 25 W N 0.779 122.332 121.300 0.422 0.000 2.719 25 W HA 0.726 5.386 4.660 -0.000 0.000 0.352 25 W C -1.424 175.286 176.519 0.319 0.000 1.085 25 W CA -1.258 56.268 57.345 0.302 0.000 1.187 25 W CB 2.236 31.844 29.460 0.247 0.000 1.417 25 W HN 0.337 nan 8.180 nan 0.000 0.557 26 V N 2.456 122.659 119.914 0.482 0.000 2.349 26 V HA 0.480 4.600 4.120 -0.000 0.000 0.284 26 V C 0.762 177.082 176.094 0.378 0.000 1.014 26 V CA 0.438 62.952 62.300 0.358 0.000 0.826 26 V CB 0.497 32.478 31.823 0.263 0.000 1.009 26 V HN 0.965 nan 8.190 nan 0.000 0.431 27 G N 7.681 116.640 108.800 0.264 0.000 2.591 27 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.298 27 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.298 27 G C -0.771 174.219 174.900 0.150 0.000 1.195 27 G CA 0.488 45.695 45.100 0.178 0.000 0.989 27 G HN 0.583 nan 8.290 nan 0.000 0.551 28 P HA 0.171 nan 4.420 nan 0.000 0.227 28 P C 0.582 177.929 177.300 0.079 0.000 1.161 28 P CA 0.693 63.740 63.100 -0.088 0.000 0.788 28 P CB 0.003 31.504 31.700 -0.332 0.000 0.822 29 F N 0.202 120.319 119.950 0.277 0.000 2.456 29 F HA 0.179 4.706 4.527 -0.000 0.000 0.358 29 F C 1.201 177.185 175.800 0.306 0.000 1.095 29 F CA -0.745 57.408 58.000 0.256 0.000 1.216 29 F CB -0.253 38.836 39.000 0.148 0.000 1.125 29 F HN -0.117 nan 8.300 nan 0.000 0.549 30 Y N 3.398 123.831 120.300 0.221 0.000 2.411 30 Y HA 0.305 4.855 4.550 -0.000 0.000 0.333 30 Y C 0.382 176.157 175.900 -0.209 0.000 1.186 30 Y CA -0.521 57.402 58.100 -0.295 0.000 1.381 30 Y CB 0.679 38.934 38.460 -0.341 0.000 1.273 30 Y HN 0.451 nan 8.280 nan 0.000 0.546 31 V N 4.229 123.447 119.914 -1.160 0.000 2.686 31 V HA 0.435 4.555 4.120 -0.000 0.000 0.213 31 V C 1.018 176.460 176.094 -1.087 0.000 1.163 31 V CA 0.576 62.317 62.300 -0.932 0.000 1.208 31 V CB -1.238 30.063 31.823 -0.869 0.000 0.840 31 V HN 1.254 nan 8.190 nan 0.000 0.505 32 G N -0.778 107.312 108.800 -1.184 0.000 2.814 32 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.677 32 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.677 32 G C -0.016 174.648 174.900 -0.393 0.000 1.429 32 G CA 0.240 45.008 45.100 -0.553 0.000 0.868 32 G HN 0.554 nan 8.290 nan 0.000 0.553 33 F N 0.441 120.173 119.950 -0.364 0.000 2.120 33 F HA 0.044 4.571 4.527 0.000 0.000 0.300 33 F C 2.351 177.723 175.800 -0.714 0.000 1.095 33 F CA 2.674 60.253 58.000 -0.702 0.000 1.249 33 F CB -0.255 38.376 39.000 -0.614 0.000 0.995 33 F HN 0.336 nan 8.300 nan 0.000 0.480 34 F N 0.218 120.067 119.950 -0.167 0.000 2.558 34 F HA 0.140 4.667 4.527 -0.000 0.000 0.298 34 F C 2.559 178.237 175.800 -0.203 0.000 1.119 34 F CA 0.820 58.716 58.000 -0.173 0.000 1.451 34 F CB -1.308 37.722 39.000 0.051 0.000 1.091 34 F HN 0.031 nan 8.300 nan 0.000 0.563 35 G N 0.108 108.808 108.800 -0.168 0.000 2.404 35 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.215 35 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.215 35 G C 1.823 176.590 174.900 -0.220 0.000 1.174 35 G CA 1.118 46.102 45.100 -0.193 0.000 0.780 35 G HN 0.223 nan 8.290 nan 0.000 0.537 36 V N 1.621 121.252 119.914 -0.472 0.000 2.343 36 V HA -0.140 3.980 4.120 -0.000 0.000 0.247 36 V C 3.331 179.212 176.094 -0.355 0.000 1.051 36 V CA 2.050 64.058 62.300 -0.486 0.000 1.036 36 V CB -0.906 30.373 31.823 -0.907 0.000 0.654 36 V HN 0.477 nan 8.190 nan 0.000 0.451 37 A N -0.086 122.416 122.820 -0.530 0.000 1.877 37 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 37 A C 2.412 180.042 177.584 0.077 0.000 1.186 37 A CA 2.579 54.420 52.037 -0.327 0.000 0.620 37 A CB -1.107 17.707 19.000 -0.309 0.000 0.822 37 A HN 0.504 nan 8.150 nan 0.000 0.443 38 T N -0.723 113.944 114.554 0.188 0.000 2.720 38 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 38 T C 1.613 176.438 174.700 0.207 0.000 1.037 38 T CA 1.641 63.923 62.100 0.304 0.000 1.144 38 T CB -0.443 68.657 68.868 0.387 0.000 0.864 38 T HN 0.467 nan 8.240 nan 0.000 0.444 39 F N 1.236 121.197 119.950 0.017 0.000 2.095 39 F HA -0.088 4.439 4.527 0.000 0.000 0.298 39 F C 1.928 177.706 175.800 -0.037 0.000 1.104 39 F CA 1.153 59.138 58.000 -0.025 0.000 1.232 39 F CB -0.524 38.434 39.000 -0.069 0.000 0.987 39 F HN 0.159 nan 8.300 nan 0.000 0.475 40 F N 0.007 119.898 119.950 -0.099 0.000 2.069 40 F HA -0.232 4.295 4.527 0.000 0.000 0.298 40 F C 1.915 177.535 175.800 -0.300 0.000 1.113 40 F CA 1.790 59.631 58.000 -0.265 0.000 1.214 40 F CB -0.972 37.785 39.000 -0.406 0.000 0.978 40 F HN -0.030 nan 8.300 nan 0.000 0.474 41 F N 0.690 120.528 119.950 -0.186 0.000 2.146 41 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 41 F C 2.621 178.184 175.800 -0.396 0.000 1.096 41 F CA 1.211 59.017 58.000 -0.324 0.000 1.275 41 F CB -1.543 37.385 39.000 -0.120 0.000 1.008 41 F HN 0.095 nan 8.300 nan 0.000 0.480 42 A N -0.144 122.595 122.820 -0.136 0.000 1.898 42 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 42 A C 2.430 179.806 177.584 -0.348 0.000 1.181 42 A CA 1.726 53.623 52.037 -0.234 0.000 0.620 42 A CB -1.295 17.593 19.000 -0.187 0.000 0.819 42 A HN 0.290 nan 8.150 nan 0.000 0.442 43 A N -0.479 122.029 122.820 -0.519 0.000 1.877 43 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 43 A C 2.134 179.476 177.584 -0.404 0.000 1.186 43 A CA 1.754 53.464 52.037 -0.545 0.000 0.620 43 A CB -0.688 17.843 19.000 -0.782 0.000 0.822 43 A HN 0.634 nan 8.150 nan 0.000 0.443 44 L N 0.230 121.156 121.223 -0.496 0.000 2.012 44 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 44 L C 2.443 179.153 176.870 -0.266 0.000 1.073 44 L CA 2.471 57.058 54.840 -0.422 0.000 0.748 44 L CB -1.249 40.426 42.059 -0.640 0.000 0.891 44 L HN 0.318 nan 8.230 nan 0.000 0.431 45 G N -0.432 108.209 108.800 -0.266 0.000 2.440 45 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 45 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 45 G C 1.669 176.469 174.900 -0.166 0.000 1.154 45 G CA 1.194 46.164 45.100 -0.216 0.000 0.767 45 G HN 0.484 nan 8.290 nan 0.000 0.552 46 I N 0.437 120.901 120.570 -0.176 0.000 2.226 46 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 46 I C 2.660 178.746 176.117 -0.052 0.000 1.100 46 I CA 0.745 61.975 61.300 -0.116 0.000 1.374 46 I CB -0.179 37.739 38.000 -0.136 0.000 1.057 46 I HN 0.151 nan 8.210 nan 0.000 0.413 47 I N 0.454 120.977 120.570 -0.077 0.000 2.163 47 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 47 I C 2.401 178.558 176.117 0.067 0.000 1.085 47 I CA 1.568 62.856 61.300 -0.020 0.000 1.347 47 I CB -0.270 37.683 38.000 -0.079 0.000 1.044 47 I HN 0.202 nan 8.210 nan 0.000 0.408 48 L N 0.095 121.348 121.223 0.049 0.000 2.141 48 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 48 L C 2.456 179.393 176.870 0.111 0.000 1.094 48 L CA 1.232 56.157 54.840 0.142 0.000 0.763 48 L CB -0.409 41.690 42.059 0.066 0.000 0.908 48 L HN 0.231 nan 8.230 nan 0.000 0.437 49 I N -0.026 120.570 120.570 0.044 0.000 2.226 49 I HA -0.269 3.900 4.170 -0.000 0.000 0.245 49 I C 2.816 178.986 176.117 0.088 0.000 1.100 49 I CA 1.129 62.453 61.300 0.040 0.000 1.374 49 I CB -0.445 37.560 38.000 0.008 0.000 1.057 49 I HN 0.191 nan 8.210 nan 0.000 0.413 50 A N 0.214 123.128 122.820 0.157 0.000 1.940 50 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 50 A C 2.133 179.845 177.584 0.213 0.000 1.176 50 A CA 1.535 53.736 52.037 0.274 0.000 0.631 50 A CB -1.059 18.157 19.000 0.360 0.000 0.814 50 A HN 0.662 nan 8.150 nan 0.000 0.446 51 W N 0.778 122.078 121.300 0.001 0.000 2.381 51 W HA -0.094 4.566 4.660 -0.000 0.000 0.301 51 W C 2.655 179.126 176.519 -0.080 0.000 1.205 51 W CA 1.085 58.410 57.345 -0.033 0.000 1.285 51 W CB -0.866 28.581 29.460 -0.022 0.000 1.133 51 W HN 0.316 nan 8.180 nan 0.000 0.521 52 S N 0.177 115.863 115.700 -0.023 0.000 2.370 52 S HA -0.191 4.279 4.470 -0.000 0.000 0.226 52 S C 2.097 176.604 174.600 -0.155 0.000 1.033 52 S CA 2.071 60.177 58.200 -0.156 0.000 1.011 52 S CB -0.761 62.385 63.200 -0.091 0.000 0.852 52 S HN 0.252 nan 8.310 nan 0.000 0.457 53 A N 0.672 123.387 122.820 -0.174 0.000 1.902 53 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 53 A C 2.324 179.627 177.584 -0.468 0.000 1.181 53 A CA 1.801 53.638 52.037 -0.334 0.000 0.623 53 A CB -1.009 17.709 19.000 -0.471 0.000 0.818 53 A HN 0.453 nan 8.150 nan 0.000 0.443 54 V N 0.174 119.831 119.914 -0.428 0.000 2.343 54 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 54 V C 2.488 178.493 176.094 -0.148 0.000 1.051 54 V CA 1.944 64.075 62.300 -0.283 0.000 1.036 54 V CB -0.725 31.094 31.823 -0.006 0.000 0.654 54 V HN 0.578 nan 8.190 nan 0.000 0.451 55 L N -0.320 120.820 121.223 -0.138 0.000 2.291 55 L HA -0.153 4.187 4.340 -0.000 0.000 0.214 55 L C 2.490 179.289 176.870 -0.118 0.000 1.120 55 L CA 1.446 56.203 54.840 -0.140 0.000 0.799 55 L CB -0.463 41.447 42.059 -0.248 0.000 0.925 55 L HN 0.421 nan 8.230 nan 0.000 0.446 56 Q N 0.497 120.220 119.800 -0.128 0.000 2.354 56 Q HA 0.004 4.344 4.340 -0.000 0.000 0.203 56 Q C 1.210 177.158 176.000 -0.087 0.000 0.933 56 Q CA 0.806 56.560 55.803 -0.081 0.000 0.901 56 Q CB 0.452 29.158 28.738 -0.053 0.000 1.007 56 Q HN 0.435 nan 8.270 nan 0.000 0.495 57 G N 0.762 109.475 108.800 -0.144 0.000 2.142 57 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.225 57 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.225 57 G C -0.116 174.698 174.900 -0.142 0.000 1.015 57 G CA 0.481 45.503 45.100 -0.130 0.000 0.716 57 G HN 0.442 nan 8.290 nan 0.000 0.508 58 T N -2.150 112.263 114.554 -0.235 0.000 2.923 58 T HA 0.536 4.886 4.350 -0.000 0.000 0.311 58 T C -0.213 174.314 174.700 -0.290 0.000 1.183 58 T CA -0.244 61.756 62.100 -0.166 0.000 1.020 58 T CB 1.008 69.856 68.868 -0.034 0.000 1.165 58 T HN 0.325 nan 8.240 nan 0.000 0.482 59 W N 2.120 123.450 121.300 0.049 0.000 3.008 59 W HA 0.385 5.045 4.660 -0.000 0.000 0.355 59 W C 1.014 177.561 176.519 0.047 0.000 1.095 59 W CA -0.692 56.680 57.345 0.045 0.000 1.738 59 W CB 0.591 30.074 29.460 0.038 0.000 1.091 59 W HN 0.490 nan 8.180 nan 0.000 0.574 60 N N 2.136 120.975 118.700 0.232 0.000 2.431 60 N HA 0.026 4.766 4.740 -0.000 0.000 0.265 60 N C -1.689 173.921 175.510 0.167 0.000 1.184 60 N CA -1.141 52.018 53.050 0.181 0.000 0.943 60 N CB 1.446 40.017 38.487 0.139 0.000 1.080 60 N HN -0.122 nan 8.380 nan 0.000 0.477 61 P HA -0.110 nan 4.420 nan 0.000 0.219 61 P C 0.565 177.953 177.300 0.146 0.000 1.146 61 P CA 1.336 64.518 63.100 0.137 0.000 0.808 61 P CB 0.306 32.073 31.700 0.112 0.000 0.779 62 Q N -1.489 118.424 119.800 0.189 0.000 2.444 62 Q HA 0.120 4.460 4.340 -0.000 0.000 0.206 62 Q C 1.588 177.767 176.000 0.299 0.000 0.948 62 Q CA 0.517 56.497 55.803 0.296 0.000 0.946 62 Q CB -0.046 28.915 28.738 0.371 0.000 1.027 62 Q HN 0.348 nan 8.270 nan 0.000 0.513 63 L N -0.471 120.867 121.223 0.192 0.000 2.609 63 L HA 0.221 4.561 4.340 -0.000 0.000 0.230 63 L C 0.671 177.609 176.870 0.114 0.000 1.064 63 L CA -0.193 54.740 54.840 0.156 0.000 0.873 63 L CB 0.492 42.620 42.059 0.115 0.000 1.139 63 L HN 0.107 nan 8.230 nan 0.000 0.490 64 I N 0.883 121.507 120.570 0.090 0.000 2.821 64 I HA -0.110 4.060 4.170 -0.000 0.000 0.294 64 I C 0.475 176.601 176.117 0.015 0.000 1.210 64 I CA 0.840 62.165 61.300 0.041 0.000 1.430 64 I CB 0.365 38.393 38.000 0.047 0.000 1.356 64 I HN 0.056 nan 8.210 nan 0.000 0.563 65 S N 5.902 121.571 115.700 -0.052 0.000 2.668 65 S HA 0.483 4.953 4.470 -0.000 0.000 0.277 65 S C -0.867 173.536 174.600 -0.328 0.000 1.170 65 S CA -0.677 57.381 58.200 -0.237 0.000 0.994 65 S CB 1.279 64.219 63.200 -0.434 0.000 1.051 65 S HN 0.266 nan 8.310 nan 0.000 0.484 66 V N 6.399 126.175 119.914 -0.229 0.000 2.333 66 V HA 0.436 4.556 4.120 -0.000 0.000 0.274 66 V C -1.013 174.979 176.094 -0.170 0.000 1.028 66 V CA -0.469 61.775 62.300 -0.094 0.000 0.851 66 V CB -0.061 31.813 31.823 0.086 0.000 1.000 66 V HN 0.834 nan 8.190 nan 0.000 0.456 67 Y N 6.769 127.037 120.300 -0.053 0.000 2.334 67 Y HA 0.482 5.032 4.550 -0.000 0.000 0.328 67 Y C -1.744 173.903 175.900 -0.422 0.000 1.130 67 Y CA -2.665 55.309 58.100 -0.210 0.000 1.163 67 Y CB 1.063 39.435 38.460 -0.147 0.000 1.207 67 Y HN 0.422 nan 8.280 nan 0.000 0.471 68 P HA 0.133 nan 4.420 nan 0.000 0.274 68 P C -2.667 174.356 177.300 -0.461 0.000 1.256 68 P CA -1.687 60.733 63.100 -1.133 0.000 0.795 68 P CB 0.111 30.757 31.700 -1.756 0.000 1.038 69 P HA 0.016 nan 4.420 nan 0.000 0.265 69 P C -0.036 177.223 177.300 -0.068 0.000 1.187 69 P CA 0.504 63.475 63.100 -0.215 0.000 0.766 69 P CB -0.040 31.559 31.700 -0.167 0.000 0.820 70 A N 3.204 126.070 122.820 0.077 0.000 2.492 70 A HA -0.014 4.306 4.320 -0.000 0.000 0.236 70 A C 1.610 179.227 177.584 0.055 0.000 1.078 70 A CA 0.027 52.100 52.037 0.060 0.000 0.773 70 A CB -0.576 18.478 19.000 0.090 0.000 1.023 70 A HN 0.659 nan 8.150 nan 0.000 0.504 71 L N 0.347 121.510 121.223 -0.101 0.000 2.129 71 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 71 L C 2.566 179.373 176.870 -0.107 0.000 1.087 71 L CA 2.082 56.815 54.840 -0.179 0.000 0.757 71 L CB -0.704 41.190 42.059 -0.276 0.000 0.896 71 L HN 1.013 nan 8.230 nan 0.000 0.434 72 E N -0.432 119.695 120.200 -0.120 0.000 2.267 72 E HA -0.260 4.090 4.350 -0.000 0.000 0.197 72 E C 1.697 178.157 176.600 -0.232 0.000 0.998 72 E CA 1.425 57.706 56.400 -0.199 0.000 0.830 72 E CB -0.443 29.081 29.700 -0.293 0.000 0.751 72 E HN 0.524 nan 8.360 nan 0.000 0.491 73 Y N 1.346 121.622 120.300 -0.040 0.000 2.561 73 Y HA 0.115 4.665 4.550 -0.000 0.000 0.291 73 Y C 1.913 177.825 175.900 0.019 0.000 1.141 73 Y CA 0.606 58.709 58.100 0.005 0.000 1.303 73 Y CB -0.109 38.373 38.460 0.037 0.000 1.015 73 Y HN 0.284 nan 8.280 nan 0.000 0.547 74 G N 0.816 109.667 108.800 0.084 0.000 2.611 74 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.301 74 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.301 74 G C 0.535 175.418 174.900 -0.029 0.000 1.233 74 G CA 0.571 45.671 45.100 0.000 0.000 0.993 74 G HN 0.266 nan 8.290 nan 0.000 0.553 75 L N 2.597 123.779 121.223 -0.068 0.000 2.741 75 L HA 0.439 4.779 4.340 -0.000 0.000 0.237 75 L C 1.882 178.963 176.870 0.352 0.000 1.178 75 L CA 0.172 54.917 54.840 -0.159 0.000 0.973 75 L CB -0.335 41.546 42.059 -0.297 0.000 1.255 75 L HN 0.707 nan 8.230 nan 0.000 0.498 76 G N -0.447 108.540 108.800 0.312 0.000 2.621 76 G HA2 0.410 4.370 3.960 -0.000 0.000 0.271 76 G HA3 0.410 4.370 3.960 -0.000 0.000 0.271 76 G C 0.219 175.300 174.900 0.302 0.000 1.236 76 G CA -0.039 45.236 45.100 0.293 0.000 0.958 76 G HN 0.173 nan 8.290 nan 0.000 0.512 77 G N -1.585 107.316 108.800 0.168 0.000 2.572 77 G HA2 0.643 4.603 3.960 -0.000 0.000 0.261 77 G HA3 0.643 4.603 3.960 -0.000 0.000 0.261 77 G C -0.230 174.659 174.900 -0.018 0.000 1.197 77 G CA 0.536 45.664 45.100 0.048 0.000 0.870 77 G HN 1.168 nan 8.290 nan 0.000 0.548 78 A N 1.337 124.044 122.820 -0.189 0.000 2.515 78 A HA 0.876 5.196 4.320 -0.000 0.000 0.296 78 A C -2.736 174.691 177.584 -0.262 0.000 1.094 78 A CA -1.423 50.347 52.037 -0.444 0.000 0.718 78 A CB 1.422 19.860 19.000 -0.936 0.000 1.307 78 A HN 0.528 nan 8.150 nan 0.000 0.408 79 P HA 0.159 nan 4.420 nan 0.000 0.267 79 P C 0.922 178.117 177.300 -0.175 0.000 1.200 79 P CA -0.117 62.906 63.100 -0.128 0.000 0.772 79 P CB 0.379 32.035 31.700 -0.073 0.000 0.855 80 L N 2.090 123.214 121.223 -0.165 0.000 2.021 80 L HA -0.283 4.057 4.340 -0.000 0.000 0.215 80 L C 2.119 178.819 176.870 -0.283 0.000 1.074 80 L CA 2.296 56.993 54.840 -0.238 0.000 0.760 80 L CB -0.964 40.903 42.059 -0.320 0.000 0.889 80 L HN 0.435 nan 8.230 nan 0.000 0.433 81 A N -0.879 121.782 122.820 -0.265 0.000 2.238 81 A HA -0.023 4.297 4.320 -0.000 0.000 0.208 81 A C 1.461 178.948 177.584 -0.162 0.000 1.177 81 A CA 0.646 52.538 52.037 -0.242 0.000 0.804 81 A CB -0.141 18.731 19.000 -0.213 0.000 0.823 81 A HN 0.349 nan 8.150 nan 0.000 0.482 82 K N -1.297 119.002 120.400 -0.168 0.000 2.792 82 K HA 0.382 4.702 4.320 -0.000 0.000 0.207 82 K C 0.671 177.125 176.600 -0.243 0.000 1.103 82 K CA 0.383 56.575 56.287 -0.159 0.000 1.048 82 K CB 0.593 33.023 32.500 -0.116 0.000 0.777 82 K HN 0.412 nan 8.250 nan 0.000 0.468 83 G N -0.237 108.447 108.800 -0.193 0.000 2.336 83 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.194 83 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.194 83 G C 0.953 175.772 174.900 -0.134 0.000 0.999 83 G CA -0.152 44.836 45.100 -0.186 0.000 0.669 83 G HN 0.388 nan 8.290 nan 0.000 0.482 84 G N 0.894 109.585 108.800 -0.182 0.000 2.408 84 G HA2 0.107 4.067 3.960 -0.000 0.000 0.217 84 G HA3 0.107 4.067 3.960 -0.000 0.000 0.217 84 G C 1.824 176.655 174.900 -0.116 0.000 1.150 84 G CA 1.243 46.250 45.100 -0.155 0.000 0.776 84 G HN 0.546 nan 8.290 nan 0.000 0.542 85 L N -1.222 119.925 121.223 -0.127 0.000 2.046 85 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 85 L C 2.588 179.426 176.870 -0.052 0.000 1.077 85 L CA 1.273 56.047 54.840 -0.110 0.000 0.747 85 L CB -0.381 41.579 42.059 -0.166 0.000 0.896 85 L HN 0.457 nan 8.230 nan 0.000 0.432 86 W N 1.027 122.207 121.300 -0.200 0.000 2.321 86 W HA -0.273 4.387 4.660 0.000 0.000 0.306 86 W C 2.624 179.000 176.519 -0.238 0.000 1.217 86 W CA 1.756 58.968 57.345 -0.223 0.000 1.257 86 W CB -0.088 29.176 29.460 -0.327 0.000 1.145 86 W HN 0.134 nan 8.180 nan 0.000 0.509 87 Q N -0.154 119.639 119.800 -0.012 0.000 2.084 87 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 87 Q C 2.190 177.970 176.000 -0.365 0.000 0.978 87 Q CA 2.217 57.858 55.803 -0.269 0.000 0.844 87 Q CB -0.475 28.107 28.738 -0.260 0.000 0.898 87 Q HN 0.430 nan 8.270 nan 0.000 0.426 88 I N 0.222 120.651 120.570 -0.236 0.000 2.286 88 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 88 I C 2.130 178.105 176.117 -0.236 0.000 1.104 88 I CA 0.926 62.112 61.300 -0.190 0.000 1.397 88 I CB -0.216 37.725 38.000 -0.097 0.000 1.072 88 I HN 0.177 nan 8.210 nan 0.000 0.417 89 I N 0.572 120.989 120.570 -0.254 0.000 2.264 89 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 89 I C 2.499 178.375 176.117 -0.401 0.000 1.111 89 I CA 1.520 62.652 61.300 -0.279 0.000 1.382 89 I CB -0.546 37.340 38.000 -0.189 0.000 1.060 89 I HN 0.239 nan 8.210 nan 0.000 0.418 90 T N 1.018 115.246 114.554 -0.544 0.000 2.746 90 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 90 T C 1.905 176.343 174.700 -0.437 0.000 1.039 90 T CA 1.288 63.039 62.100 -0.582 0.000 1.142 90 T CB -0.237 68.006 68.868 -1.042 0.000 0.866 90 T HN 0.252 nan 8.240 nan 0.000 0.444 91 I N 0.743 121.077 120.570 -0.392 0.000 2.226 91 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 91 I C 2.674 178.563 176.117 -0.379 0.000 1.100 91 I CA 0.847 61.961 61.300 -0.311 0.000 1.374 91 I CB -0.511 37.367 38.000 -0.203 0.000 1.057 91 I HN 0.325 nan 8.210 nan 0.000 0.413 92 C N 0.735 119.838 119.300 -0.329 0.000 2.413 92 C HA -0.172 4.288 4.460 -0.000 0.000 0.276 92 C C 3.225 177.880 174.990 -0.558 0.000 1.236 92 C CA 1.002 59.827 59.018 -0.320 0.000 1.735 92 C CB -1.268 26.335 27.740 -0.228 0.000 2.031 92 C HN 0.613 nan 8.230 nan 0.000 0.474 93 A N 0.113 122.540 122.820 -0.655 0.000 1.877 93 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 93 A C 2.193 178.966 177.584 -1.352 0.000 1.186 93 A CA 2.607 53.981 52.037 -1.104 0.000 0.620 93 A CB -1.177 17.197 19.000 -1.043 0.000 0.822 93 A HN 0.576 nan 8.150 nan 0.000 0.443 94 T N -0.247 113.857 114.554 -0.750 0.000 2.708 94 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 94 T C 1.986 176.373 174.700 -0.521 0.000 1.037 94 T CA 1.507 63.333 62.100 -0.457 0.000 1.146 94 T CB -0.713 68.018 68.868 -0.229 0.000 0.865 94 T HN 0.600 nan 8.240 nan 0.000 0.435 95 G N 1.159 109.474 108.800 -0.809 0.000 2.446 95 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.217 95 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.217 95 G C 1.831 176.309 174.900 -0.704 0.000 1.168 95 G CA 0.999 45.324 45.100 -1.292 0.000 0.771 95 G HN 0.587 nan 8.290 nan 0.000 0.551 96 A N 0.468 122.963 122.820 -0.541 0.000 1.902 96 A HA 0.138 4.458 4.320 -0.000 0.000 0.217 96 A C 2.169 179.828 177.584 0.125 0.000 1.181 96 A CA 1.575 53.556 52.037 -0.093 0.000 0.623 96 A CB -0.494 18.369 19.000 -0.228 0.000 0.818 96 A HN 0.257 nan 8.150 nan 0.000 0.443 97 F N -0.078 119.846 119.950 -0.043 0.000 2.146 97 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 97 F C 2.500 178.390 175.800 0.149 0.000 1.096 97 F CA 0.693 58.738 58.000 0.074 0.000 1.275 97 F CB -1.295 37.616 39.000 -0.148 0.000 1.008 97 F HN 0.020 nan 8.300 nan 0.000 0.480 98 V N -0.729 119.292 119.914 0.178 0.000 2.358 98 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 98 V C 2.371 178.559 176.094 0.156 0.000 1.047 98 V CA 1.952 64.313 62.300 0.102 0.000 1.035 98 V CB -0.969 30.859 31.823 0.009 0.000 0.658 98 V HN 0.290 nan 8.190 nan 0.000 0.452 99 S N -1.244 114.597 115.700 0.236 0.000 2.370 99 S HA -0.234 4.236 4.470 -0.000 0.000 0.226 99 S C 1.618 176.424 174.600 0.343 0.000 1.033 99 S CA 1.554 59.961 58.200 0.344 0.000 1.011 99 S CB -0.410 63.075 63.200 0.474 0.000 0.852 99 S HN 0.770 nan 8.310 nan 0.000 0.457 100 W N 2.226 123.671 121.300 0.243 0.000 2.358 100 W HA -0.177 4.483 4.660 0.000 0.000 0.303 100 W C 2.477 179.145 176.519 0.248 0.000 1.208 100 W CA 1.401 58.896 57.345 0.250 0.000 1.274 100 W CB -0.519 29.124 29.460 0.305 0.000 1.138 100 W HN 0.353 nan 8.180 nan 0.000 0.515 101 A N 0.576 123.724 122.820 0.545 0.000 1.933 101 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 101 A C 2.143 179.773 177.584 0.076 0.000 1.175 101 A CA 1.653 53.927 52.037 0.396 0.000 0.628 101 A CB -1.103 18.086 19.000 0.316 0.000 0.814 101 A HN 0.346 nan 8.150 nan 0.000 0.444 102 L N -1.275 119.893 121.223 -0.092 0.000 2.156 102 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 102 L C 2.725 179.459 176.870 -0.225 0.000 1.095 102 L CA 1.326 55.932 54.840 -0.389 0.000 0.770 102 L CB -0.369 41.020 42.059 -1.117 0.000 0.914 102 L HN 0.476 nan 8.230 nan 0.000 0.439 103 R N 0.645 121.117 120.500 -0.045 0.000 2.075 103 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 103 R C 2.018 178.305 176.300 -0.021 0.000 1.126 103 R CA 1.473 57.610 56.100 0.062 0.000 0.963 103 R CB -0.064 30.222 30.300 -0.024 0.000 0.858 103 R HN 0.378 nan 8.270 nan 0.000 0.435 104 E N -0.109 120.031 120.200 -0.100 0.000 2.085 104 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 104 E C 1.993 178.616 176.600 0.037 0.000 0.994 104 E CA 1.626 57.998 56.400 -0.047 0.000 0.801 104 E CB 0.004 29.701 29.700 -0.006 0.000 0.743 104 E HN 0.185 nan 8.360 nan 0.000 0.453 105 V N 1.627 121.556 119.914 0.024 0.000 2.295 105 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 105 V C 2.097 178.251 176.094 0.099 0.000 1.049 105 V CA 1.908 64.229 62.300 0.036 0.000 1.024 105 V CB -0.482 31.255 31.823 -0.144 0.000 0.648 105 V HN 0.254 nan 8.190 nan 0.000 0.447 106 E N -0.205 120.043 120.200 0.079 0.000 2.085 106 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 106 E C 2.181 178.763 176.600 -0.029 0.000 0.994 106 E CA 1.568 58.025 56.400 0.095 0.000 0.801 106 E CB -0.222 29.612 29.700 0.224 0.000 0.743 106 E HN 0.573 nan 8.360 nan 0.000 0.453 107 I N 0.657 121.187 120.570 -0.067 0.000 2.226 107 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 107 I C 2.489 178.585 176.117 -0.034 0.000 1.100 107 I CA 0.658 61.869 61.300 -0.149 0.000 1.374 107 I CB -0.257 37.688 38.000 -0.092 0.000 1.057 107 I HN 0.230 nan 8.210 nan 0.000 0.413 108 C N 0.562 119.898 119.300 0.060 0.000 2.413 108 C HA -0.156 4.304 4.460 -0.000 0.000 0.276 108 C C 2.904 177.934 174.990 0.067 0.000 1.248 108 C CA 0.886 59.961 59.018 0.094 0.000 1.742 108 C CB -1.276 26.611 27.740 0.245 0.000 2.017 108 C HN 0.429 nan 8.230 nan 0.000 0.481 109 R N 0.788 121.363 120.500 0.124 0.000 2.075 109 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 109 R C 2.318 178.645 176.300 0.044 0.000 1.126 109 R CA 1.282 57.442 56.100 0.101 0.000 0.963 109 R CB -0.294 30.095 30.300 0.149 0.000 0.858 109 R HN 0.539 nan 8.270 nan 0.000 0.435 110 K N 0.854 121.259 120.400 0.008 0.000 2.097 110 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 110 K C 1.715 178.352 176.600 0.061 0.000 1.050 110 K CA 1.040 57.336 56.287 0.015 0.000 0.938 110 K CB 0.096 32.556 32.500 -0.066 0.000 0.718 110 K HN 0.147 nan 8.250 nan 0.000 0.442 111 L N -0.170 121.077 121.223 0.039 0.000 2.554 111 L HA 0.095 4.435 4.340 -0.000 0.000 0.226 111 L C 0.951 177.849 176.870 0.046 0.000 1.137 111 L CA 0.504 55.377 54.840 0.055 0.000 0.863 111 L CB 0.061 42.116 42.059 -0.006 0.000 0.985 111 L HN 0.519 nan 8.230 nan 0.000 0.451 112 G N 1.666 110.478 108.800 0.020 0.000 2.198 112 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 112 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 112 G C 0.231 175.104 174.900 -0.044 0.000 1.025 112 G CA 0.682 45.778 45.100 -0.007 0.000 0.769 112 G HN 0.498 nan 8.290 nan 0.000 0.507 113 I N -2.373 118.160 120.570 -0.062 0.000 2.947 113 I HA 0.897 5.067 4.170 -0.000 0.000 0.314 113 I C 0.993 177.029 176.117 -0.134 0.000 1.028 113 I CA -0.953 60.305 61.300 -0.071 0.000 1.077 113 I CB 1.344 39.321 38.000 -0.039 0.000 1.274 113 I HN 0.177 nan 8.210 nan 0.000 0.485 114 G N 1.173 109.940 108.800 -0.055 0.000 2.664 114 G HA2 0.112 4.072 3.960 -0.000 0.000 0.242 114 G HA3 0.112 4.072 3.960 -0.000 0.000 0.242 114 G C -0.524 174.411 174.900 0.058 0.000 1.225 114 G CA -0.229 44.877 45.100 0.009 0.000 0.849 114 G HN 0.678 nan 8.290 nan 0.000 0.581 115 Y N -0.132 120.220 120.300 0.086 0.000 2.495 115 Y HA 0.153 4.703 4.550 -0.000 0.000 0.293 115 Y C 2.108 178.056 175.900 0.079 0.000 1.186 115 Y CA -0.408 57.724 58.100 0.054 0.000 1.266 115 Y CB -0.457 37.999 38.460 -0.007 0.000 1.101 115 Y HN 0.636 nan 8.280 nan 0.000 0.517 116 H N -0.928 118.248 119.070 0.178 0.000 2.387 116 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 116 H C 2.058 177.538 175.328 0.255 0.000 1.099 116 H CA 1.958 58.108 56.048 0.171 0.000 1.315 116 H CB -0.217 29.588 29.762 0.072 0.000 1.380 116 H HN 0.338 nan 8.280 nan 0.000 0.513 117 I N 0.608 121.378 120.570 0.335 0.000 2.162 117 I HA -0.130 4.040 4.170 -0.000 0.000 0.238 117 I C -0.447 175.860 176.117 0.316 0.000 1.076 117 I CA 0.750 62.212 61.300 0.270 0.000 1.353 117 I CB -0.963 37.149 38.000 0.187 0.000 1.063 117 I HN 0.236 nan 8.210 nan 0.000 0.408 118 P HA -0.214 nan 4.420 nan 0.000 0.218 118 P C 1.789 179.292 177.300 0.338 0.000 1.149 118 P CA 1.507 64.812 63.100 0.342 0.000 0.817 118 P CB -0.229 31.611 31.700 0.234 0.000 0.785 119 F N 1.759 121.823 119.950 0.191 0.000 2.095 119 F HA -0.159 4.368 4.527 0.000 0.000 0.298 119 F C 2.323 178.298 175.800 0.292 0.000 1.104 119 F CA 1.887 60.001 58.000 0.190 0.000 1.232 119 F CB -0.817 38.262 39.000 0.131 0.000 0.987 119 F HN -0.080 nan 8.300 nan 0.000 0.475 120 A N 0.105 123.144 122.820 0.364 0.000 1.902 120 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 120 A C 2.123 179.864 177.584 0.261 0.000 1.181 120 A CA 1.574 53.732 52.037 0.201 0.000 0.623 120 A CB -1.600 17.516 19.000 0.193 0.000 0.818 120 A HN 0.543 nan 8.150 nan 0.000 0.443 121 F N 1.353 121.383 119.950 0.133 0.000 2.171 121 F HA -0.065 4.462 4.527 -0.000 0.000 0.300 121 F C 2.446 178.304 175.800 0.097 0.000 1.090 121 F CA 0.713 58.781 58.000 0.112 0.000 1.293 121 F CB -0.803 38.282 39.000 0.142 0.000 1.013 121 F HN 0.251 nan 8.300 nan 0.000 0.486 122 A N -0.126 122.663 122.820 -0.052 0.000 1.986 122 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 122 A C 2.121 179.603 177.584 -0.169 0.000 1.171 122 A CA 1.794 53.703 52.037 -0.213 0.000 0.640 122 A CB -1.544 17.340 19.000 -0.193 0.000 0.811 122 A HN 0.400 nan 8.150 nan 0.000 0.451 123 F N 0.013 119.830 119.950 -0.220 0.000 2.134 123 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 123 F C 2.777 178.534 175.800 -0.071 0.000 1.097 123 F CA 0.944 58.866 58.000 -0.130 0.000 1.264 123 F CB -0.701 38.240 39.000 -0.098 0.000 1.001 123 F HN 0.262 nan 8.300 nan 0.000 0.479 124 A N 0.396 123.289 122.820 0.122 0.000 1.877 124 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 124 A C 2.266 179.810 177.584 -0.067 0.000 1.186 124 A CA 1.751 53.819 52.037 0.051 0.000 0.620 124 A CB -1.149 17.905 19.000 0.089 0.000 0.822 124 A HN 0.383 nan 8.150 nan 0.000 0.443 125 I N -0.379 120.028 120.570 -0.272 0.000 2.208 125 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 125 I C 2.300 178.425 176.117 0.014 0.000 1.097 125 I CA 1.221 62.405 61.300 -0.194 0.000 1.363 125 I CB -0.388 37.417 38.000 -0.325 0.000 1.051 125 I HN 0.284 nan 8.210 nan 0.000 0.413 126 L N 0.409 121.617 121.223 -0.026 0.000 2.141 126 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 126 L C 2.831 179.765 176.870 0.106 0.000 1.094 126 L CA 1.022 55.896 54.840 0.057 0.000 0.763 126 L CB -0.659 41.377 42.059 -0.038 0.000 0.908 126 L HN 0.231 nan 8.230 nan 0.000 0.437 127 A N -0.372 122.509 122.820 0.101 0.000 1.873 127 A HA -0.286 4.034 4.320 -0.000 0.000 0.215 127 A C 2.203 179.889 177.584 0.171 0.000 1.186 127 A CA 1.556 53.676 52.037 0.139 0.000 0.616 127 A CB -0.903 18.193 19.000 0.159 0.000 0.823 127 A HN 0.459 nan 8.150 nan 0.000 0.442 128 Y N 0.710 121.049 120.300 0.066 0.000 2.081 128 Y HA -0.217 4.333 4.550 -0.000 0.000 0.280 128 Y C 1.912 177.851 175.900 0.065 0.000 1.163 128 Y CA 2.082 60.253 58.100 0.119 0.000 1.135 128 Y CB -0.420 38.097 38.460 0.095 0.000 0.970 128 Y HN 0.205 nan 8.280 nan 0.000 0.498 129 L N -0.808 120.324 121.223 -0.152 0.000 2.201 129 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 129 L C 2.314 178.823 176.870 -0.602 0.000 1.105 129 L CA 1.544 56.066 54.840 -0.529 0.000 0.775 129 L CB -0.866 40.823 42.059 -0.616 0.000 0.913 129 L HN 0.240 nan 8.230 nan 0.000 0.440 130 T N 0.431 114.894 114.554 -0.152 0.000 2.684 130 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 130 T C 1.927 176.676 174.700 0.082 0.000 1.036 130 T CA 1.343 63.517 62.100 0.124 0.000 1.148 130 T CB -0.196 68.801 68.868 0.215 0.000 0.863 130 T HN 0.232 nan 8.240 nan 0.000 0.436 131 L N 1.061 122.332 121.223 0.079 0.000 2.156 131 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 131 L C 2.560 179.480 176.870 0.083 0.000 1.095 131 L CA 0.852 55.805 54.840 0.188 0.000 0.770 131 L CB -0.454 41.809 42.059 0.340 0.000 0.914 131 L HN 0.270 nan 8.230 nan 0.000 0.439 132 V N -4.695 115.136 119.914 -0.138 0.000 3.621 132 V HA 0.109 4.229 4.120 -0.000 0.000 0.263 132 V C 1.418 177.581 176.094 0.115 0.000 1.272 132 V CA 0.259 62.511 62.300 -0.080 0.000 1.080 132 V CB 0.717 32.297 31.823 -0.406 0.000 0.816 132 V HN 0.268 nan 8.190 nan 0.000 0.451 133 L N -1.668 119.508 121.223 -0.078 0.000 2.775 133 L HA 0.535 4.875 4.340 -0.000 0.000 0.175 133 L C 1.981 178.857 176.870 0.010 0.000 1.110 133 L CA 1.177 56.010 54.840 -0.011 0.000 0.862 133 L CB -0.325 41.547 42.059 -0.311 0.000 1.381 133 L HN 0.083 nan 8.230 nan 0.000 0.499 134 F N 0.890 120.885 119.950 0.075 0.000 2.113 134 F HA 0.017 4.544 4.527 -0.000 0.000 0.297 134 F C 2.827 178.646 175.800 0.031 0.000 1.103 134 F CA 1.753 59.776 58.000 0.038 0.000 1.248 134 F CB -1.032 37.980 39.000 0.020 0.000 0.999 134 F HN 0.100 nan 8.300 nan 0.000 0.475 135 R N 0.482 121.120 120.500 0.230 0.000 2.062 135 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 135 R C -0.582 175.782 176.300 0.108 0.000 1.136 135 R CA 1.556 57.753 56.100 0.162 0.000 0.948 135 R CB -1.469 28.948 30.300 0.195 0.000 0.845 135 R HN 0.128 nan 8.270 nan 0.000 0.430 136 P HA -0.155 nan 4.420 nan 0.000 0.216 136 P C 1.336 178.562 177.300 -0.123 0.000 1.153 136 P CA 1.197 64.340 63.100 0.073 0.000 0.858 136 P CB 0.043 31.808 31.700 0.107 0.000 0.789 137 V N -1.160 118.657 119.914 -0.162 0.000 2.307 137 V HA -0.246 3.873 4.120 -0.000 0.000 0.245 137 V C 2.360 178.405 176.094 -0.080 0.000 1.045 137 V CA 1.860 64.041 62.300 -0.197 0.000 1.024 137 V CB -1.082 30.685 31.823 -0.093 0.000 0.651 137 V HN 0.112 nan 8.190 nan 0.000 0.449 138 M N -1.262 118.332 119.600 -0.009 0.000 2.213 138 M HA -0.168 4.312 4.480 -0.000 0.000 0.263 138 M C 2.085 178.365 176.300 -0.033 0.000 1.062 138 M CA 1.880 57.176 55.300 -0.006 0.000 1.105 138 M CB -0.299 32.315 32.600 0.023 0.000 1.385 138 M HN 0.284 nan 8.290 nan 0.000 0.417 139 M N -1.094 118.476 119.600 -0.051 0.000 2.541 139 M HA 0.131 4.611 4.480 -0.000 0.000 0.252 139 M C 1.148 177.455 176.300 0.012 0.000 1.125 139 M CA 0.706 55.940 55.300 -0.109 0.000 1.091 139 M CB 0.324 32.704 32.600 -0.367 0.000 1.420 139 M HN 0.545 nan 8.290 nan 0.000 0.486 140 G N 0.998 109.798 108.800 0.000 0.000 2.141 140 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.231 140 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.231 140 G C -0.067 174.805 174.900 -0.048 0.000 0.984 140 G CA 0.003 45.086 45.100 -0.029 0.000 0.660 140 G HN 0.737 nan 8.290 nan 0.000 0.525 141 A N -1.604 121.208 122.820 -0.014 0.000 2.540 141 A HA 0.616 4.936 4.320 -0.000 0.000 0.297 141 A C 0.334 177.798 177.584 -0.199 0.000 1.056 141 A CA 0.140 52.078 52.037 -0.165 0.000 0.700 141 A CB 0.212 19.097 19.000 -0.190 0.000 1.280 141 A HN 0.616 nan 8.150 nan 0.000 0.398 142 W N 1.757 123.036 121.300 -0.035 0.000 2.364 142 W HA -0.014 4.646 4.660 -0.000 0.000 0.281 142 W C 2.092 178.407 176.519 -0.342 0.000 1.219 142 W CA 1.256 58.510 57.345 -0.153 0.000 1.220 142 W CB 0.181 29.539 29.460 -0.170 0.000 1.127 142 W HN 0.895 nan 8.180 nan 0.000 0.556 143 G N -0.831 107.883 108.800 -0.143 0.000 2.535 143 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 143 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 143 G C 0.804 175.578 174.900 -0.210 0.000 1.122 143 G CA 0.479 45.420 45.100 -0.265 0.000 0.769 143 G HN 0.290 nan 8.290 nan 0.000 0.549 144 Y N 0.888 121.217 120.300 0.049 0.000 2.546 144 Y HA 0.438 4.988 4.550 -0.000 0.000 0.287 144 Y C 2.013 178.114 175.900 0.334 0.000 1.158 144 Y CA -0.631 57.589 58.100 0.200 0.000 1.307 144 Y CB -0.253 38.303 38.460 0.160 0.000 1.036 144 Y HN 0.244 nan 8.280 nan 0.000 0.532 145 A N 0.568 123.483 122.820 0.159 0.000 2.296 145 A HA 0.433 4.753 4.320 -0.000 0.000 0.264 145 A C -0.170 177.161 177.584 -0.422 0.000 1.097 145 A CA -0.571 51.422 52.037 -0.073 0.000 0.811 145 A CB -0.312 18.575 19.000 -0.188 0.000 1.072 145 A HN 0.279 nan 8.150 nan 0.000 0.495 146 F N -0.165 119.269 119.950 -0.859 0.000 2.371 146 F HA 0.681 5.208 4.527 -0.000 0.000 0.329 146 F C -2.384 173.133 175.800 -0.472 0.000 1.107 146 F CA -3.054 54.252 58.000 -1.155 0.000 1.137 146 F CB 0.226 38.363 39.000 -1.438 0.000 1.214 146 F HN 0.274 nan 8.300 nan 0.000 0.536 147 P HA 0.101 nan 4.420 nan 0.000 0.281 147 P C -1.554 175.774 177.300 0.046 0.000 1.249 147 P CA -0.218 62.757 63.100 -0.208 0.000 0.810 147 P CB 0.641 32.236 31.700 -0.176 0.000 1.008 148 Y N 0.816 121.148 120.300 0.054 0.000 2.691 148 Y HA 0.571 5.121 4.550 -0.000 0.000 0.338 148 Y C 1.287 177.156 175.900 -0.050 0.000 1.148 148 Y CA -0.434 57.682 58.100 0.026 0.000 1.430 148 Y CB -0.068 38.377 38.460 -0.026 0.000 1.303 148 Y HN 0.462 nan 8.280 nan 0.000 0.499 149 G N 1.346 110.227 108.800 0.136 0.000 2.759 149 G HA2 0.391 4.351 3.960 -0.000 0.000 0.297 149 G HA3 0.391 4.351 3.960 -0.000 0.000 0.297 149 G C 0.220 175.206 174.900 0.143 0.000 1.434 149 G CA -0.739 44.411 45.100 0.083 0.000 0.980 149 G HN 0.480 nan 8.290 nan 0.000 0.531 150 I N -0.257 120.351 120.570 0.063 0.000 2.163 150 I HA -0.155 4.015 4.170 -0.000 0.000 0.243 150 I C 1.977 178.009 176.117 -0.141 0.000 1.085 150 I CA 1.687 62.938 61.300 -0.080 0.000 1.347 150 I CB 0.059 37.920 38.000 -0.232 0.000 1.044 150 I HN 0.648 nan 8.210 nan 0.000 0.408 151 W N 0.009 121.424 121.300 0.192 0.000 2.683 151 W HA -0.055 4.605 4.660 0.000 0.000 0.267 151 W C 2.871 179.481 176.519 0.152 0.000 1.243 151 W CA 0.971 58.402 57.345 0.142 0.000 1.380 151 W CB -0.569 28.953 29.460 0.104 0.000 1.063 151 W HN 0.093 nan 8.180 nan 0.000 0.599 152 T N -1.847 112.930 114.554 0.371 0.000 2.833 152 T HA -0.306 4.044 4.350 -0.000 0.000 0.269 152 T C 1.728 176.630 174.700 0.337 0.000 1.054 152 T CA 1.698 63.985 62.100 0.313 0.000 1.135 152 T CB -0.855 68.138 68.868 0.208 0.000 0.869 152 T HN 0.367 nan 8.240 nan 0.000 0.466 153 H N 1.190 120.381 119.070 0.201 0.000 2.456 153 H HA 0.050 4.606 4.556 -0.000 0.000 0.296 153 H C 1.886 177.362 175.328 0.245 0.000 1.079 153 H CA 0.921 57.100 56.048 0.219 0.000 1.322 153 H CB -0.637 29.211 29.762 0.143 0.000 1.388 153 H HN 0.317 nan 8.280 nan 0.000 0.538 154 L N 1.650 122.783 121.223 -0.151 0.000 2.109 154 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 154 L C 2.128 179.076 176.870 0.129 0.000 1.086 154 L CA 1.376 56.166 54.840 -0.083 0.000 0.760 154 L CB -0.588 41.457 42.059 -0.023 0.000 0.910 154 L HN 0.146 nan 8.230 nan 0.000 0.437 155 D N -1.497 119.032 120.400 0.215 0.000 2.123 155 D HA -0.280 4.360 4.640 -0.000 0.000 0.196 155 D C 1.918 178.362 176.300 0.241 0.000 0.992 155 D CA 1.180 55.312 54.000 0.221 0.000 0.833 155 D CB -0.332 40.616 40.800 0.246 0.000 0.954 155 D HN 0.462 nan 8.370 nan 0.000 0.455 156 W N 1.415 122.787 121.300 0.120 0.000 2.358 156 W HA -0.202 4.458 4.660 -0.000 0.000 0.303 156 W C 2.100 178.660 176.519 0.067 0.000 1.208 156 W CA 1.176 58.597 57.345 0.126 0.000 1.274 156 W CB -0.237 29.345 29.460 0.203 0.000 1.138 156 W HN -0.238 nan 8.180 nan 0.000 0.515 157 V N 0.028 120.111 119.914 0.282 0.000 2.295 157 V HA -0.342 3.778 4.120 -0.000 0.000 0.246 157 V C 2.466 178.458 176.094 -0.171 0.000 1.049 157 V CA 2.229 64.526 62.300 -0.004 0.000 1.024 157 V CB -1.424 30.439 31.823 0.067 0.000 0.648 157 V HN 0.320 nan 8.190 nan 0.000 0.447 158 S N -0.028 115.656 115.700 -0.027 0.000 2.356 158 S HA -0.225 4.245 4.470 -0.000 0.000 0.223 158 S C 1.823 176.451 174.600 0.047 0.000 1.032 158 S CA 2.226 60.451 58.200 0.042 0.000 1.005 158 S CB -0.573 62.718 63.200 0.152 0.000 0.867 158 S HN 0.750 nan 8.310 nan 0.000 0.449 159 N N -0.193 118.503 118.700 -0.007 0.000 2.104 159 N HA -0.091 4.649 4.740 -0.000 0.000 0.190 159 N C 1.723 177.139 175.510 -0.157 0.000 1.024 159 N CA 1.778 54.806 53.050 -0.037 0.000 0.853 159 N CB -0.309 38.157 38.487 -0.035 0.000 1.008 159 N HN 0.358 nan 8.380 nan 0.000 0.424 160 T N -0.101 114.214 114.554 -0.397 0.000 2.737 160 T HA -0.088 4.262 4.350 -0.000 0.000 0.265 160 T C 2.035 176.554 174.700 -0.302 0.000 1.038 160 T CA 1.302 63.119 62.100 -0.471 0.000 1.144 160 T CB -0.780 67.462 68.868 -1.044 0.000 0.866 160 T HN 0.420 nan 8.240 nan 0.000 0.434 161 G N 0.206 108.730 108.800 -0.459 0.000 2.459 161 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 161 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 161 G C 1.171 176.015 174.900 -0.093 0.000 1.183 161 G CA 0.661 45.451 45.100 -0.517 0.000 0.776 161 G HN 0.493 nan 8.290 nan 0.000 0.552 162 Y N 1.340 121.627 120.300 -0.022 0.000 2.571 162 Y HA 0.044 4.594 4.550 0.000 0.000 0.294 162 Y C 3.115 178.994 175.900 -0.035 0.000 1.141 162 Y CA 1.005 59.117 58.100 0.020 0.000 1.308 162 Y CB -0.449 38.005 38.460 -0.010 0.000 1.002 162 Y HN 0.114 nan 8.280 nan 0.000 0.551 163 T N -0.982 113.549 114.554 -0.038 0.000 2.849 163 T HA -0.226 4.124 4.350 -0.000 0.000 0.270 163 T C 0.473 174.860 174.700 -0.522 0.000 1.066 163 T CA 1.580 63.460 62.100 -0.367 0.000 1.130 163 T CB -0.400 68.085 68.868 -0.638 0.000 0.864 163 T HN 0.384 nan 8.240 nan 0.000 0.481 164 Y N 0.468 120.915 120.300 0.246 0.000 2.681 164 Y HA 0.489 5.039 4.550 0.000 0.000 0.267 164 Y C 1.491 177.603 175.900 0.353 0.000 1.166 164 Y CA -0.376 57.914 58.100 0.316 0.000 1.209 164 Y CB -0.036 38.722 38.460 0.497 0.000 1.161 164 Y HN 0.309 nan 8.280 nan 0.000 0.534 165 G N 1.190 110.199 108.800 0.348 0.000 2.498 165 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.245 165 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.245 165 G C -0.524 174.592 174.900 0.360 0.000 1.204 165 G CA -0.395 44.909 45.100 0.341 0.000 0.933 165 G HN 0.361 nan 8.290 nan 0.000 0.574 166 N N 0.989 119.899 118.700 0.349 0.000 2.405 166 N HA 0.364 5.104 4.740 -0.000 0.000 0.260 166 N C 0.945 176.623 175.510 0.280 0.000 1.152 166 N CA -0.090 53.114 53.050 0.255 0.000 0.948 166 N CB 0.148 38.854 38.487 0.364 0.000 1.111 166 N HN 0.471 nan 8.380 nan 0.000 0.485 167 F N 3.071 122.938 119.950 -0.139 0.000 2.451 167 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 167 F C 1.680 177.303 175.800 -0.296 0.000 1.101 167 F CA 0.897 58.784 58.000 -0.188 0.000 1.436 167 F CB 0.069 38.838 39.000 -0.384 0.000 1.074 167 F HN 0.753 nan 8.300 nan 0.000 0.553 168 H N -2.190 116.822 119.070 -0.097 0.000 2.466 168 H HA -0.260 4.295 4.556 -0.000 0.000 0.297 168 H C 1.302 176.455 175.328 -0.292 0.000 1.113 168 H CA 1.620 57.567 56.048 -0.169 0.000 1.273 168 H CB -0.208 29.425 29.762 -0.214 0.000 1.371 168 H HN 0.341 nan 8.280 nan 0.000 0.528 169 Y N 0.346 120.668 120.300 0.038 0.000 2.578 169 Y HA -0.057 4.493 4.550 -0.000 0.000 0.297 169 Y C 1.138 177.012 175.900 -0.043 0.000 1.176 169 Y CA -0.238 57.951 58.100 0.148 0.000 1.315 169 Y CB 0.039 38.703 38.460 0.339 0.000 1.031 169 Y HN 0.162 nan 8.280 nan 0.000 0.524 170 N N 2.496 120.781 118.700 -0.692 0.000 2.438 170 N HA -0.023 4.716 4.740 -0.000 0.000 0.267 170 N C -1.789 173.188 175.510 -0.888 0.000 1.222 170 N CA -1.500 50.538 53.050 -1.687 0.000 0.930 170 N CB 1.118 38.259 38.487 -2.244 0.000 1.083 170 N HN 0.056 nan 8.380 nan 0.000 0.476 171 P HA -0.064 nan 4.420 nan 0.000 0.221 171 P C 0.731 177.809 177.300 -0.370 0.000 1.150 171 P CA 0.834 63.656 63.100 -0.463 0.000 0.800 171 P CB 0.189 31.401 31.700 -0.812 0.000 0.787 172 A N -0.367 122.179 122.820 -0.457 0.000 2.014 172 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 172 A C 2.391 179.936 177.584 -0.065 0.000 1.163 172 A CA 1.104 53.053 52.037 -0.146 0.000 0.652 172 A CB -1.801 17.159 19.000 -0.067 0.000 0.808 172 A HN 0.216 nan 8.150 nan 0.000 0.449 173 H N -0.329 118.564 119.070 -0.295 0.000 2.363 173 H HA -0.008 4.548 4.556 -0.000 0.000 0.301 173 H C 1.923 177.163 175.328 -0.146 0.000 1.074 173 H CA 1.830 57.773 56.048 -0.176 0.000 1.354 173 H CB -0.121 29.459 29.762 -0.303 0.000 1.397 173 H HN 0.475 nan 8.280 nan 0.000 0.516 174 M N 0.000 119.542 119.600 -0.097 0.000 2.117 174 M HA -0.161 4.319 4.480 -0.000 0.000 0.262 174 M C 2.520 178.694 176.300 -0.209 0.000 1.065 174 M CA 1.453 56.664 55.300 -0.148 0.000 1.114 174 M CB -0.132 32.405 32.600 -0.105 0.000 1.361 174 M HN 0.209 nan 8.290 nan 0.000 0.408 175 I N -0.082 120.355 120.570 -0.221 0.000 2.252 175 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 175 I C 2.746 178.759 176.117 -0.173 0.000 1.102 175 I CA 1.056 62.156 61.300 -0.334 0.000 1.385 175 I CB -0.571 37.080 38.000 -0.581 0.000 1.064 175 I HN 0.241 nan 8.210 nan 0.000 0.414 176 A N 1.252 124.060 122.820 -0.021 0.000 1.883 176 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 176 A C 2.316 179.945 177.584 0.074 0.000 1.186 176 A CA 1.706 53.830 52.037 0.145 0.000 0.624 176 A CB -0.937 18.169 19.000 0.176 0.000 0.822 176 A HN 0.378 nan 8.150 nan 0.000 0.444 177 I N -0.157 120.333 120.570 -0.134 0.000 2.208 177 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 177 I C 2.690 178.550 176.117 -0.428 0.000 1.097 177 I CA 1.535 62.628 61.300 -0.345 0.000 1.363 177 I CB -0.360 37.293 38.000 -0.579 0.000 1.051 177 I HN 0.255 nan 8.210 nan 0.000 0.413 178 S N 0.632 116.135 115.700 -0.327 0.000 2.370 178 S HA -0.178 4.292 4.470 -0.000 0.000 0.226 178 S C 1.821 176.288 174.600 -0.222 0.000 1.033 178 S CA 1.547 59.578 58.200 -0.282 0.000 1.011 178 S CB -0.408 62.563 63.200 -0.382 0.000 0.852 178 S HN 0.272 nan 8.310 nan 0.000 0.457 179 F N 0.475 120.338 119.950 -0.145 0.000 2.186 179 F HA 0.070 4.597 4.527 -0.000 0.000 0.299 179 F C 1.862 177.587 175.800 -0.124 0.000 1.090 179 F CA 0.545 58.459 58.000 -0.142 0.000 1.307 179 F CB -0.668 38.216 39.000 -0.194 0.000 1.019 179 F HN 0.127 nan 8.300 nan 0.000 0.489 180 F N -1.009 119.006 119.950 0.107 0.000 2.134 180 F HA -0.202 4.325 4.527 0.000 0.000 0.299 180 F C 2.246 178.168 175.800 0.203 0.000 1.097 180 F CA 1.187 59.241 58.000 0.090 0.000 1.264 180 F CB -0.954 38.035 39.000 -0.019 0.000 1.001 180 F HN -0.124 nan 8.300 nan 0.000 0.479 181 F N 0.116 120.191 119.950 0.209 0.000 2.146 181 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 181 F C 2.608 178.454 175.800 0.076 0.000 1.096 181 F CA 1.415 59.480 58.000 0.107 0.000 1.275 181 F CB -1.828 37.196 39.000 0.041 0.000 1.008 181 F HN -0.124 nan 8.300 nan 0.000 0.480 182 T N -0.091 114.608 114.554 0.241 0.000 2.788 182 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 182 T C 2.031 176.815 174.700 0.139 0.000 1.044 182 T CA 1.328 63.508 62.100 0.134 0.000 1.139 182 T CB -0.459 68.436 68.868 0.046 0.000 0.867 182 T HN 0.304 nan 8.240 nan 0.000 0.454 183 N N 1.291 120.090 118.700 0.165 0.000 2.084 183 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 183 N C 2.118 177.712 175.510 0.140 0.000 1.030 183 N CA 1.536 54.668 53.050 0.137 0.000 0.849 183 N CB -0.195 38.369 38.487 0.128 0.000 1.012 183 N HN 0.392 nan 8.380 nan 0.000 0.423 184 A N 1.366 124.295 122.820 0.182 0.000 1.930 184 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 184 A C 2.201 179.854 177.584 0.115 0.000 1.175 184 A CA 0.890 53.018 52.037 0.152 0.000 0.627 184 A CB -0.701 18.401 19.000 0.171 0.000 0.815 184 A HN 0.400 nan 8.150 nan 0.000 0.443 185 L N 0.027 121.318 121.223 0.114 0.000 2.012 185 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 185 L C 2.563 179.492 176.870 0.099 0.000 1.073 185 L CA 2.502 57.399 54.840 0.094 0.000 0.748 185 L CB -0.948 41.165 42.059 0.089 0.000 0.891 185 L HN 0.309 nan 8.230 nan 0.000 0.431 186 A N -0.771 122.102 122.820 0.087 0.000 1.933 186 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 186 A C 2.251 179.880 177.584 0.074 0.000 1.175 186 A CA 1.836 53.908 52.037 0.059 0.000 0.628 186 A CB -0.969 18.047 19.000 0.027 0.000 0.814 186 A HN 0.521 nan 8.150 nan 0.000 0.444 187 L N -0.323 120.952 121.223 0.087 0.000 2.027 187 L HA -0.007 4.333 4.340 -0.000 0.000 0.206 187 L C 2.708 179.642 176.870 0.107 0.000 1.074 187 L CA 2.083 56.985 54.840 0.104 0.000 0.745 187 L CB -0.783 41.335 42.059 0.099 0.000 0.898 187 L HN 0.332 nan 8.230 nan 0.000 0.433 188 A N -0.486 122.390 122.820 0.094 0.000 1.883 188 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 188 A C 2.265 179.908 177.584 0.099 0.000 1.186 188 A CA 2.156 54.242 52.037 0.083 0.000 0.624 188 A CB -0.955 18.090 19.000 0.077 0.000 0.822 188 A HN 0.498 nan 8.150 nan 0.000 0.444 189 L N -1.791 119.514 121.223 0.136 0.000 2.093 189 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 189 L C 2.658 179.626 176.870 0.162 0.000 1.085 189 L CA 1.629 56.591 54.840 0.203 0.000 0.755 189 L CB -0.632 41.591 42.059 0.273 0.000 0.904 189 L HN 0.631 nan 8.230 nan 0.000 0.435 190 H N 0.146 119.219 119.070 0.004 0.000 2.321 190 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 190 H C 2.077 177.399 175.328 -0.011 0.000 1.087 190 H CA 1.676 57.693 56.048 -0.051 0.000 1.319 190 H CB -0.395 29.291 29.762 -0.126 0.000 1.379 190 H HN 0.183 nan 8.280 nan 0.000 0.501 191 G N -0.041 108.706 108.800 -0.089 0.000 2.421 191 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 191 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 191 G C 1.940 176.773 174.900 -0.111 0.000 1.171 191 G CA 1.166 46.185 45.100 -0.135 0.000 0.775 191 G HN 0.632 nan 8.290 nan 0.000 0.543 192 A N 0.208 123.004 122.820 -0.040 0.000 1.933 192 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 192 A C 2.357 179.894 177.584 -0.079 0.000 1.175 192 A CA 1.708 53.721 52.037 -0.041 0.000 0.628 192 A CB -0.414 18.590 19.000 0.006 0.000 0.814 192 A HN 0.414 nan 8.150 nan 0.000 0.444 193 L N -0.221 120.977 121.223 -0.041 0.000 2.027 193 L HA -0.072 4.268 4.340 -0.000 0.000 0.206 193 L C 2.428 179.243 176.870 -0.091 0.000 1.074 193 L CA 1.819 56.639 54.840 -0.033 0.000 0.745 193 L CB -0.554 41.582 42.059 0.127 0.000 0.898 193 L HN 0.151 nan 8.230 nan 0.000 0.433 194 V N -0.349 119.476 119.914 -0.149 0.000 2.343 194 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 194 V C 2.553 178.581 176.094 -0.111 0.000 1.051 194 V CA 1.945 64.161 62.300 -0.140 0.000 1.036 194 V CB -0.534 31.150 31.823 -0.232 0.000 0.654 194 V HN 0.415 nan 8.190 nan 0.000 0.451 195 L N 0.761 121.914 121.223 -0.116 0.000 2.093 195 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 195 L C 2.731 179.542 176.870 -0.098 0.000 1.085 195 L CA 1.781 56.566 54.840 -0.091 0.000 0.755 195 L CB -0.744 41.268 42.059 -0.078 0.000 0.904 195 L HN 0.568 nan 8.230 nan 0.000 0.435 196 S N -0.010 115.614 115.700 -0.126 0.000 2.399 196 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 196 S C 2.054 176.567 174.600 -0.146 0.000 1.022 196 S CA 0.848 58.953 58.200 -0.158 0.000 0.983 196 S CB -0.229 62.816 63.200 -0.257 0.000 0.803 196 S HN 0.353 nan 8.310 nan 0.000 0.480 197 A N 1.610 124.357 122.820 -0.122 0.000 1.903 197 A HA 0.597 4.917 4.320 -0.000 0.000 0.213 197 A C 2.453 179.981 177.584 -0.093 0.000 1.185 197 A CA 1.102 53.076 52.037 -0.105 0.000 0.628 197 A CB -1.220 17.747 19.000 -0.056 0.000 0.830 197 A HN 0.829 nan 8.150 nan 0.000 0.446 198 A N -0.357 122.418 122.820 -0.075 0.000 2.016 198 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 198 A C 0.861 178.408 177.584 -0.062 0.000 1.162 198 A CA 0.720 52.721 52.037 -0.061 0.000 0.662 198 A CB -0.162 18.808 19.000 -0.050 0.000 0.812 198 A HN 0.494 nan 8.150 nan 0.000 0.450 199 N N 0.913 119.571 118.700 -0.070 0.000 2.844 199 N HA 0.239 4.979 4.740 -0.000 0.000 0.268 199 N C -2.938 172.528 175.510 -0.073 0.000 1.574 199 N CA -0.836 52.176 53.050 -0.063 0.000 0.838 199 N CB 1.387 39.842 38.487 -0.054 0.000 1.177 199 N HN 0.353 nan 8.380 nan 0.000 0.495 200 P HA 0.149 nan 4.420 nan 0.000 0.297 200 P C 0.029 177.289 177.300 -0.066 0.000 1.303 200 P CA -0.251 62.796 63.100 -0.088 0.000 0.753 200 P CB 1.276 32.913 31.700 -0.106 0.000 1.281 201 E N -0.517 119.647 120.200 -0.060 0.000 2.436 201 E HA 0.015 4.365 4.350 -0.000 0.000 0.262 201 E C 0.195 176.773 176.600 -0.037 0.000 1.063 201 E CA 0.026 56.400 56.400 -0.042 0.000 0.944 201 E CB 0.244 29.924 29.700 -0.034 0.000 0.950 201 E HN 0.112 nan 8.360 nan 0.000 0.444 202 K N 1.136 121.519 120.400 -0.028 0.000 2.491 202 K HA 0.033 4.353 4.320 -0.000 0.000 0.279 202 K C 0.939 177.526 176.600 -0.022 0.000 1.026 202 K CA 1.055 57.327 56.287 -0.024 0.000 1.070 202 K CB -0.313 32.176 32.500 -0.018 0.000 0.887 202 K HN 0.851 nan 8.250 nan 0.000 0.481 203 G N 2.581 111.367 108.800 -0.022 0.000 2.179 203 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 203 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 203 G C 0.101 174.987 174.900 -0.023 0.000 0.977 203 G CA 0.723 45.812 45.100 -0.020 0.000 0.641 203 G HN 0.652 nan 8.290 nan 0.000 0.533 204 K N 0.760 121.141 120.400 -0.031 0.000 2.087 204 K HA 0.452 4.772 4.320 -0.000 0.000 0.255 204 K C 0.291 176.863 176.600 -0.046 0.000 0.988 204 K CA -0.601 55.663 56.287 -0.038 0.000 0.915 204 K CB 1.129 33.599 32.500 -0.050 0.000 1.043 204 K HN 0.376 nan 8.250 nan 0.000 0.457 205 E N 1.616 121.787 120.200 -0.047 0.000 2.383 205 E HA 0.028 4.378 4.350 -0.000 0.000 0.264 205 E C -0.129 176.424 176.600 -0.078 0.000 1.050 205 E CA -0.079 56.292 56.400 -0.048 0.000 0.896 205 E CB 0.526 30.206 29.700 -0.034 0.000 0.982 205 E HN 0.274 nan 8.360 nan 0.000 0.424 206 M N 2.418 121.978 119.600 -0.067 0.000 2.226 206 M HA -0.119 4.361 4.480 -0.000 0.000 0.352 206 M C 0.543 176.765 176.300 -0.129 0.000 1.226 206 M CA 0.818 56.068 55.300 -0.083 0.000 0.943 206 M CB 0.089 32.658 32.600 -0.051 0.000 1.805 206 M HN 0.327 nan 8.290 nan 0.000 0.465 207 R N 0.971 121.350 120.500 -0.201 0.000 2.747 207 R HA 0.374 4.714 4.340 -0.000 0.000 0.278 207 R C 0.279 176.546 176.300 -0.055 0.000 1.153 207 R CA 0.100 55.998 56.100 -0.337 0.000 1.206 207 R CB 0.566 30.578 30.300 -0.480 0.000 1.161 207 R HN 0.789 nan 8.270 nan 0.000 0.589 208 T N -2.824 111.839 114.554 0.182 0.000 2.940 208 T HA 0.410 4.760 4.350 -0.000 0.000 0.288 208 T C -2.011 172.791 174.700 0.170 0.000 1.045 208 T CA -1.873 60.339 62.100 0.188 0.000 1.018 208 T CB 1.776 70.776 68.868 0.221 0.000 1.151 208 T HN 0.309 nan 8.240 nan 0.000 0.529 209 P HA -0.056 nan 4.420 nan 0.000 0.219 209 P C 0.532 177.883 177.300 0.085 0.000 1.146 209 P CA 1.130 64.282 63.100 0.086 0.000 0.808 209 P CB -0.132 31.602 31.700 0.058 0.000 0.779 210 D N -0.627 119.812 120.400 0.065 0.000 2.123 210 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 210 D C 1.859 178.154 176.300 -0.009 0.000 0.992 210 D CA 1.424 55.422 54.000 -0.003 0.000 0.833 210 D CB -1.264 39.488 40.800 -0.079 0.000 0.954 210 D HN 0.370 nan 8.370 nan 0.000 0.455 211 H N 0.469 119.569 119.070 0.050 0.000 2.389 211 H HA 0.026 4.582 4.556 -0.000 0.000 0.299 211 H C 1.953 177.351 175.328 0.118 0.000 1.081 211 H CA 1.223 57.313 56.048 0.070 0.000 1.345 211 H CB 0.022 29.811 29.762 0.044 0.000 1.393 211 H HN 0.256 nan 8.280 nan 0.000 0.520 212 E N 0.409 120.747 120.200 0.230 0.000 2.031 212 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 212 E C 1.575 178.333 176.600 0.264 0.000 0.994 212 E CA 1.263 57.800 56.400 0.228 0.000 0.800 212 E CB 0.021 29.812 29.700 0.151 0.000 0.752 212 E HN 0.506 nan 8.360 nan 0.000 0.447 213 D N 0.141 120.632 120.400 0.152 0.000 2.123 213 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 213 D C 2.029 178.401 176.300 0.120 0.000 0.992 213 D CA 1.422 55.482 54.000 0.100 0.000 0.833 213 D CB -0.475 40.338 40.800 0.022 0.000 0.954 213 D HN 0.116 nan 8.370 nan 0.000 0.455 214 T N 0.594 115.213 114.554 0.109 0.000 2.746 214 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 214 T C 1.716 176.486 174.700 0.117 0.000 1.039 214 T CA 0.690 62.839 62.100 0.081 0.000 1.142 214 T CB -0.477 68.417 68.868 0.043 0.000 0.866 214 T HN 0.129 nan 8.240 nan 0.000 0.444 215 F N 0.998 120.983 119.950 0.059 0.000 2.095 215 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 215 F C 1.784 177.543 175.800 -0.068 0.000 1.104 215 F CA 1.138 59.142 58.000 0.006 0.000 1.232 215 F CB -0.514 38.505 39.000 0.030 0.000 0.987 215 F HN 0.094 nan 8.300 nan 0.000 0.475 216 F N 0.553 120.494 119.950 -0.015 0.000 2.206 216 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 216 F C 2.534 178.249 175.800 -0.143 0.000 1.090 216 F CA 1.382 59.307 58.000 -0.126 0.000 1.323 216 F CB -0.446 38.557 39.000 0.006 0.000 1.028 216 F HN -0.194 nan 8.300 nan 0.000 0.492 217 R N 0.093 120.620 120.500 0.044 0.000 2.073 217 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 217 R C 1.833 178.093 176.300 -0.067 0.000 1.134 217 R CA 1.696 57.800 56.100 0.007 0.000 0.952 217 R CB -0.575 29.733 30.300 0.012 0.000 0.850 217 R HN 0.171 nan 8.270 nan 0.000 0.433 218 D N 0.608 120.933 120.400 -0.125 0.000 2.123 218 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 218 D C 1.790 177.942 176.300 -0.247 0.000 0.992 218 D CA 1.035 54.937 54.000 -0.164 0.000 0.833 218 D CB -0.112 40.590 40.800 -0.164 0.000 0.954 218 D HN 0.056 nan 8.370 nan 0.000 0.455 219 L N 0.125 121.088 121.223 -0.434 0.000 2.049 219 L HA -0.069 4.271 4.340 -0.000 0.000 0.203 219 L C 1.949 178.662 176.870 -0.261 0.000 1.074 219 L CA 1.331 55.875 54.840 -0.493 0.000 0.749 219 L CB -0.048 41.434 42.059 -0.961 0.000 0.907 219 L HN 0.070 nan 8.230 nan 0.000 0.439 220 V N -4.448 115.368 119.914 -0.163 0.000 3.432 220 V HA 0.593 4.713 4.120 -0.000 0.000 0.298 220 V C 1.195 177.322 176.094 0.055 0.000 1.464 220 V CA 0.308 62.600 62.300 -0.013 0.000 1.046 220 V CB -0.100 31.777 31.823 0.090 0.000 0.887 220 V HN 0.549 nan 8.190 nan 0.000 0.441 221 G N -0.181 108.647 108.800 0.047 0.000 2.157 221 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.248 221 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.248 221 G C -0.337 174.681 174.900 0.198 0.000 0.979 221 G CA 0.600 45.752 45.100 0.086 0.000 0.650 221 G HN 1.401 nan 8.290 nan 0.000 0.529 222 Y N 0.087 120.429 120.300 0.070 0.000 2.480 222 Y HA 0.619 5.169 4.550 -0.000 0.000 0.329 222 Y C -0.862 175.115 175.900 0.129 0.000 1.127 222 Y CA -0.597 57.548 58.100 0.076 0.000 1.037 222 Y CB 1.758 40.249 38.460 0.053 0.000 1.320 222 Y HN 0.473 nan 8.280 nan 0.000 0.446 223 S N 6.390 121.666 115.700 -0.708 0.000 2.519 223 S HA 0.406 4.876 4.470 -0.000 0.000 0.309 223 S C 0.519 174.502 174.600 -1.030 0.000 1.100 223 S CA -0.671 57.172 58.200 -0.595 0.000 1.059 223 S CB 0.878 63.949 63.200 -0.215 0.000 1.008 223 S HN 0.877 nan 8.310 nan 0.000 0.478 224 I N 4.417 124.601 120.570 -0.644 0.000 2.676 224 I HA 0.223 4.393 4.170 -0.000 0.000 0.259 224 I C 0.954 176.951 176.117 -0.199 0.000 1.194 224 I CA 1.427 62.536 61.300 -0.318 0.000 1.473 224 I CB -0.343 37.630 38.000 -0.044 0.000 1.096 224 I HN 0.977 nan 8.210 nan 0.000 0.443 225 G N -0.386 108.296 108.800 -0.196 0.000 2.663 225 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.686 225 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.686 225 G C 0.419 175.289 174.900 -0.049 0.000 1.288 225 G CA -0.081 44.961 45.100 -0.098 0.000 0.836 225 G HN 0.263 nan 8.290 nan 0.000 0.584 226 T N -1.497 113.062 114.554 0.008 0.000 2.942 226 T HA 0.083 4.433 4.350 -0.000 0.000 0.265 226 T C 2.426 177.205 174.700 0.131 0.000 1.062 226 T CA 2.068 64.216 62.100 0.080 0.000 1.139 226 T CB -0.042 68.890 68.868 0.106 0.000 0.883 226 T HN 1.214 nan 8.240 nan 0.000 0.468 227 L N 2.164 123.425 121.223 0.064 0.000 2.044 227 L HA 0.383 4.723 4.340 -0.000 0.000 0.205 227 L C 2.706 179.597 176.870 0.035 0.000 1.075 227 L CA 1.967 56.842 54.840 0.058 0.000 0.747 227 L CB -1.301 40.766 42.059 0.014 0.000 0.903 227 L HN 0.344 nan 8.230 nan 0.000 0.435 228 G N -0.204 108.595 108.800 -0.002 0.000 2.442 228 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.219 228 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.219 228 G C 1.614 176.468 174.900 -0.078 0.000 1.141 228 G CA 1.107 46.193 45.100 -0.022 0.000 0.763 228 G HN 0.442 nan 8.290 nan 0.000 0.554 229 I N 0.172 120.645 120.570 -0.162 0.000 2.394 229 I HA -0.024 4.146 4.170 -0.000 0.000 0.251 229 I C 2.365 178.218 176.117 -0.439 0.000 1.136 229 I CA 1.178 62.280 61.300 -0.331 0.000 1.425 229 I CB -0.262 37.461 38.000 -0.462 0.000 1.079 229 I HN 0.272 nan 8.210 nan 0.000 0.425 230 H N -0.338 118.591 119.070 -0.234 0.000 2.403 230 H HA 0.094 4.650 4.556 0.000 0.000 0.298 230 H C 2.313 177.568 175.328 -0.122 0.000 1.059 230 H CA 1.191 57.116 56.048 -0.206 0.000 1.363 230 H CB -0.116 29.542 29.762 -0.173 0.000 1.410 230 H HN 0.195 nan 8.280 nan 0.000 0.528 231 R N -0.024 120.476 120.500 0.001 0.000 2.081 231 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 231 R C 1.967 178.252 176.300 -0.025 0.000 1.131 231 R CA 1.196 57.292 56.100 -0.007 0.000 0.960 231 R CB -0.311 29.988 30.300 -0.001 0.000 0.856 231 R HN 0.189 nan 8.270 nan 0.000 0.436 232 L N 0.186 121.380 121.223 -0.048 0.000 2.027 232 L HA 0.006 4.346 4.340 -0.000 0.000 0.206 232 L C 2.154 178.998 176.870 -0.044 0.000 1.074 232 L CA 2.119 56.937 54.840 -0.038 0.000 0.745 232 L CB -0.980 41.050 42.059 -0.047 0.000 0.898 232 L HN 0.180 nan 8.230 nan 0.000 0.433 233 G N -0.489 108.260 108.800 -0.084 0.000 2.418 233 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 233 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 233 G C 1.582 176.459 174.900 -0.039 0.000 1.158 233 G CA 0.975 46.039 45.100 -0.060 0.000 0.771 233 G HN 0.396 nan 8.290 nan 0.000 0.545 234 L N 0.167 121.369 121.223 -0.035 0.000 2.017 234 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 234 L C 2.571 179.385 176.870 -0.092 0.000 1.073 234 L CA 1.675 56.492 54.840 -0.037 0.000 0.745 234 L CB -0.631 41.429 42.059 0.002 0.000 0.894 234 L HN 0.210 nan 8.230 nan 0.000 0.432 235 L N -1.067 120.109 121.223 -0.078 0.000 2.046 235 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 235 L C 2.274 179.046 176.870 -0.164 0.000 1.077 235 L CA 1.770 56.540 54.840 -0.116 0.000 0.747 235 L CB -0.487 41.540 42.059 -0.053 0.000 0.896 235 L HN 0.290 nan 8.230 nan 0.000 0.432 236 L N -1.355 119.827 121.223 -0.068 0.000 2.056 236 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 236 L C 2.468 179.253 176.870 -0.141 0.000 1.078 236 L CA 1.340 56.178 54.840 -0.003 0.000 0.749 236 L CB -0.695 41.435 42.059 0.117 0.000 0.901 236 L HN 0.221 nan 8.230 nan 0.000 0.433 237 S N 0.079 115.702 115.700 -0.129 0.000 2.355 237 S HA -0.084 4.386 4.470 -0.000 0.000 0.222 237 S C 1.972 176.425 174.600 -0.245 0.000 1.031 237 S CA 1.090 59.193 58.200 -0.162 0.000 0.993 237 S CB -0.262 62.903 63.200 -0.059 0.000 0.859 237 S HN 0.281 nan 8.310 nan 0.000 0.453 238 L N 1.111 122.153 121.223 -0.301 0.000 2.093 238 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 238 L C 2.516 179.208 176.870 -0.297 0.000 1.085 238 L CA 0.873 55.441 54.840 -0.453 0.000 0.755 238 L CB -0.682 40.867 42.059 -0.849 0.000 0.904 238 L HN 0.275 nan 8.230 nan 0.000 0.435 239 S N 0.186 115.644 115.700 -0.404 0.000 2.368 239 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 239 S C 2.255 176.653 174.600 -0.336 0.000 1.029 239 S CA 1.142 59.034 58.200 -0.514 0.000 0.988 239 S CB -0.242 62.146 63.200 -1.354 0.000 0.838 239 S HN 0.484 nan 8.310 nan 0.000 0.462 240 A N 1.134 123.686 122.820 -0.448 0.000 1.892 240 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 240 A C 2.328 179.757 177.584 -0.258 0.000 1.188 240 A CA 1.881 53.621 52.037 -0.494 0.000 0.631 240 A CB -0.938 17.242 19.000 -1.367 0.000 0.822 240 A HN 0.366 nan 8.150 nan 0.000 0.447 241 V N -1.543 118.287 119.914 -0.140 0.000 2.488 241 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 241 V C 2.219 178.416 176.094 0.171 0.000 1.046 241 V CA 1.716 64.083 62.300 0.112 0.000 1.053 241 V CB -0.891 31.035 31.823 0.172 0.000 0.679 241 V HN 0.630 nan 8.190 nan 0.000 0.458 242 F N 0.741 120.725 119.950 0.056 0.000 2.095 242 F HA -0.216 4.311 4.527 0.000 0.000 0.298 242 F C 1.996 177.698 175.800 -0.165 0.000 1.104 242 F CA 1.874 59.846 58.000 -0.047 0.000 1.232 242 F CB -0.396 38.530 39.000 -0.123 0.000 0.987 242 F HN 0.151 nan 8.300 nan 0.000 0.475 243 F N 0.296 120.277 119.950 0.051 0.000 2.293 243 F HA -0.130 4.397 4.527 -0.000 0.000 0.300 243 F C 2.584 178.363 175.800 -0.036 0.000 1.086 243 F CA 1.321 59.306 58.000 -0.025 0.000 1.375 243 F CB -1.030 38.048 39.000 0.130 0.000 1.045 243 F HN -0.087 nan 8.300 nan 0.000 0.516 244 S N 0.250 116.063 115.700 0.188 0.000 2.353 244 S HA -0.239 4.231 4.470 -0.000 0.000 0.222 244 S C 2.443 177.109 174.600 0.109 0.000 1.035 244 S CA 1.236 59.556 58.200 0.200 0.000 1.025 244 S CB -0.884 62.488 63.200 0.288 0.000 0.902 244 S HN 0.379 nan 8.310 nan 0.000 0.440 245 A N 1.319 124.146 122.820 0.012 0.000 1.908 245 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 245 A C 2.161 179.683 177.584 -0.102 0.000 1.181 245 A CA 1.541 53.562 52.037 -0.026 0.000 0.627 245 A CB -0.790 18.159 19.000 -0.086 0.000 0.818 245 A HN 0.397 nan 8.150 nan 0.000 0.445 246 L N 0.545 121.588 121.223 -0.300 0.000 2.046 246 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 246 L C 2.747 179.570 176.870 -0.078 0.000 1.077 246 L CA 2.461 57.124 54.840 -0.295 0.000 0.747 246 L CB -0.827 40.918 42.059 -0.524 0.000 0.896 246 L HN 0.680 nan 8.230 nan 0.000 0.432 247 C N -1.153 118.146 119.300 -0.002 0.000 2.419 247 C HA -0.098 4.362 4.460 -0.000 0.000 0.281 247 C C 2.433 177.511 174.990 0.147 0.000 1.336 247 C CA 0.503 59.536 59.018 0.024 0.000 1.770 247 C CB -0.887 26.891 27.740 0.064 0.000 1.929 247 C HN 0.583 nan 8.230 nan 0.000 0.509 248 M N 0.148 119.860 119.600 0.186 0.000 2.357 248 M HA 0.170 4.650 4.480 -0.000 0.000 0.266 248 M C 2.077 178.486 176.300 0.181 0.000 1.095 248 M CA 0.901 56.347 55.300 0.243 0.000 1.156 248 M CB -1.201 31.559 32.600 0.267 0.000 1.365 248 M HN 0.407 nan 8.290 nan 0.000 0.447 249 I N 1.887 122.529 120.570 0.119 0.000 2.454 249 I HA -0.207 3.963 4.170 -0.000 0.000 0.254 249 I C 2.103 178.275 176.117 0.091 0.000 1.156 249 I CA 1.085 62.444 61.300 0.097 0.000 1.433 249 I CB -0.372 37.657 38.000 0.047 0.000 1.082 249 I HN 0.308 nan 8.210 nan 0.000 0.432 250 I N -3.214 117.418 120.570 0.103 0.000 3.251 250 I HA 0.051 4.221 4.170 -0.000 0.000 0.277 250 I C 0.334 176.572 176.117 0.201 0.000 1.268 250 I CA 0.294 61.679 61.300 0.142 0.000 1.449 250 I CB -0.878 37.210 38.000 0.147 0.000 1.083 250 I HN -0.055 nan 8.210 nan 0.000 0.464 251 T N 2.578 117.252 114.554 0.200 0.000 2.728 251 T HA 0.524 4.874 4.350 -0.000 0.000 0.296 251 T C 0.925 175.614 174.700 -0.018 0.000 0.940 251 T CA 0.451 62.620 62.100 0.116 0.000 1.013 251 T CB 1.112 70.116 68.868 0.227 0.000 0.912 251 T HN 0.652 nan 8.240 nan 0.000 0.484 252 G N 2.965 111.754 108.800 -0.018 0.000 2.194 252 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.236 252 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.236 252 G C 0.795 175.745 174.900 0.083 0.000 0.987 252 G CA 0.906 46.060 45.100 0.090 0.000 0.635 252 G HN 0.909 nan 8.290 nan 0.000 0.520 253 T N -1.537 113.090 114.554 0.121 0.000 3.463 253 T HA 0.426 4.776 4.350 -0.000 0.000 0.203 253 T C 2.443 177.251 174.700 0.180 0.000 0.955 253 T CA 1.129 63.297 62.100 0.112 0.000 1.230 253 T CB -0.484 68.424 68.868 0.068 0.000 1.392 253 T HN 0.922 nan 8.240 nan 0.000 0.361 254 I N -2.652 117.997 120.570 0.132 0.000 2.500 254 I HA 0.330 4.500 4.170 -0.000 0.000 0.252 254 I C 0.917 177.058 176.117 0.040 0.000 1.142 254 I CA -0.008 61.358 61.300 0.111 0.000 1.451 254 I CB 0.096 38.158 38.000 0.104 0.000 1.093 254 I HN 0.336 nan 8.210 nan 0.000 0.430 255 W N 2.669 123.841 121.300 -0.213 0.000 2.683 255 W HA 0.366 5.026 4.660 -0.000 0.000 0.329 255 W C -1.291 174.938 176.519 -0.482 0.000 1.037 255 W CA -0.936 56.073 57.345 -0.560 0.000 1.232 255 W CB 2.053 30.996 29.460 -0.863 0.000 1.390 255 W HN 0.191 nan 8.180 nan 0.000 0.465 256 F N 1.259 120.683 119.950 -0.878 0.000 2.960 256 F HA 0.347 4.874 4.527 -0.000 0.000 0.345 256 F C 0.222 175.792 175.800 -0.385 0.000 1.147 256 F CA -0.680 57.097 58.000 -0.373 0.000 1.099 256 F CB -0.413 38.492 39.000 -0.158 0.000 1.219 256 F HN -0.097 nan 8.300 nan 0.000 0.525 257 D N 0.853 120.596 120.400 -1.095 0.000 2.507 257 D HA 0.156 4.796 4.640 -0.000 0.000 0.280 257 D C 0.004 176.284 176.300 -0.032 0.000 1.219 257 D CA -0.192 53.478 54.000 -0.551 0.000 1.085 257 D CB 0.426 40.730 40.800 -0.827 0.000 1.134 257 D HN 0.037 nan 8.370 nan 0.000 0.583 258 Q N -0.028 119.878 119.800 0.176 0.000 2.296 258 Q HA 0.014 4.354 4.340 -0.000 0.000 0.262 258 Q C 0.763 177.123 176.000 0.601 0.000 0.981 258 Q CA 0.042 56.061 55.803 0.360 0.000 0.905 258 Q CB 0.718 29.605 28.738 0.248 0.000 1.186 258 Q HN 0.544 nan 8.270 nan 0.000 0.399 259 W N 2.113 123.757 121.300 0.574 0.000 2.350 259 W HA -0.203 4.457 4.660 -0.000 0.000 0.289 259 W C 2.034 178.758 176.519 0.341 0.000 1.215 259 W CA 0.791 58.338 57.345 0.337 0.000 1.236 259 W CB 0.030 29.537 29.460 0.078 0.000 1.130 259 W HN 0.540 nan 8.180 nan 0.000 0.541 260 V N 0.877 121.055 119.914 0.441 0.000 2.380 260 V HA -0.312 3.808 4.120 -0.000 0.000 0.251 260 V C 1.586 177.881 176.094 0.335 0.000 1.063 260 V CA 2.455 64.788 62.300 0.055 0.000 1.055 260 V CB -0.448 31.094 31.823 -0.469 0.000 0.657 260 V HN 0.090 nan 8.190 nan 0.000 0.455 261 D N -1.634 118.995 120.400 0.383 0.000 2.317 261 D HA -0.156 4.484 4.640 -0.000 0.000 0.211 261 D C 1.566 178.113 176.300 0.412 0.000 0.966 261 D CA 1.055 55.279 54.000 0.374 0.000 0.876 261 D CB -0.248 40.766 40.800 0.356 0.000 0.927 261 D HN 0.790 nan 8.370 nan 0.000 0.519 262 W N 0.730 122.083 121.300 0.088 0.000 2.325 262 W HA -0.225 4.435 4.660 -0.000 0.000 0.299 262 W C 1.298 177.821 176.519 0.006 0.000 1.215 262 W CA 1.184 58.335 57.345 -0.323 0.000 1.244 262 W CB -0.579 28.377 29.460 -0.841 0.000 1.140 262 W HN -0.017 nan 8.180 nan 0.000 0.523 263 W N 0.513 121.974 121.300 0.269 0.000 2.611 263 W HA -0.062 4.598 4.660 -0.000 0.000 0.251 263 W C 2.279 178.725 176.519 -0.122 0.000 1.265 263 W CA 1.094 58.475 57.345 0.061 0.000 1.295 263 W CB -0.811 28.756 29.460 0.177 0.000 1.129 263 W HN 0.013 nan 8.180 nan 0.000 0.630 264 Q N 0.238 120.117 119.800 0.131 0.000 2.291 264 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 264 Q C 2.140 178.135 176.000 -0.009 0.000 0.976 264 Q CA 1.504 57.346 55.803 0.066 0.000 0.875 264 Q CB -0.780 28.018 28.738 0.099 0.000 0.927 264 Q HN 0.657 nan 8.270 nan 0.000 0.450 265 W N 0.042 121.250 121.300 -0.154 0.000 2.342 265 W HA -0.226 4.434 4.660 -0.000 0.000 0.297 265 W C 1.442 177.930 176.519 -0.052 0.000 1.213 265 W CA 0.477 57.711 57.345 -0.185 0.000 1.251 265 W CB -1.189 28.035 29.460 -0.394 0.000 1.136 265 W HN 0.300 nan 8.180 nan 0.000 0.526 266 W N 2.284 122.820 121.300 -1.272 0.000 2.407 266 W HA -0.145 4.515 4.660 -0.000 0.000 0.305 266 W C 2.198 178.537 176.519 -0.300 0.000 1.196 266 W CA 2.144 58.842 57.345 -1.079 0.000 1.311 266 W CB -0.655 28.160 29.460 -1.074 0.000 1.135 266 W HN -0.245 nan 8.180 nan 0.000 0.514 267 V N 1.885 121.747 119.914 -0.088 0.000 2.407 267 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 267 V C 2.036 178.106 176.094 -0.040 0.000 1.055 267 V CA 1.842 64.100 62.300 -0.069 0.000 1.049 267 V CB -0.806 31.009 31.823 -0.013 0.000 0.662 267 V HN -0.028 nan 8.190 nan 0.000 0.455 268 K N 0.068 120.421 120.400 -0.078 0.000 2.458 268 K HA 0.282 4.602 4.320 -0.000 0.000 0.194 268 K C 0.368 176.843 176.600 -0.208 0.000 1.024 268 K CA -0.099 56.138 56.287 -0.084 0.000 1.108 268 K CB -0.437 32.040 32.500 -0.039 0.000 0.846 268 K HN 0.389 nan 8.250 nan 0.000 0.518 269 L N 3.305 124.276 121.223 -0.420 0.000 2.540 269 L HA -0.038 4.302 4.340 -0.000 0.000 0.276 269 L C -0.855 175.466 176.870 -0.915 0.000 1.212 269 L CA -0.870 53.460 54.840 -0.850 0.000 0.893 269 L CB 0.190 41.258 42.059 -1.652 0.000 1.138 269 L HN -0.041 nan 8.230 nan 0.000 0.491 270 P HA -0.202 nan 4.420 nan 0.000 0.216 270 P C 1.181 178.353 177.300 -0.213 0.000 1.150 270 P CA 1.690 64.641 63.100 -0.248 0.000 0.843 270 P CB -0.142 31.540 31.700 -0.029 0.000 0.787 271 W N -0.519 120.568 121.300 -0.356 0.000 2.611 271 W HA 0.002 4.662 4.660 -0.000 0.000 0.251 271 W C 0.932 177.349 176.519 -0.171 0.000 1.265 271 W CA 0.359 57.517 57.345 -0.311 0.000 1.295 271 W CB -2.055 27.162 29.460 -0.405 0.000 1.129 271 W HN 0.272 nan 8.180 nan 0.000 0.630 272 W N -1.622 119.549 121.300 -0.216 0.000 1.857 272 W HA 0.673 5.333 4.660 -0.000 0.000 0.244 272 W C 1.662 178.063 176.519 -0.197 0.000 0.859 272 W CA -0.814 56.424 57.345 -0.178 0.000 1.112 272 W CB -1.196 28.138 29.460 -0.209 0.000 0.967 272 W HN -0.163 nan 8.180 nan 0.000 0.524 273 A N 2.226 125.125 122.820 0.132 0.000 1.927 273 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 273 A C 1.742 179.347 177.584 0.034 0.000 1.185 273 A CA 2.391 54.463 52.037 0.059 0.000 0.639 273 A CB -0.768 18.211 19.000 -0.034 0.000 0.820 273 A HN 0.395 nan 8.150 nan 0.000 0.451 274 N N -0.645 118.076 118.700 0.035 0.000 2.280 274 N HA 0.181 4.921 4.740 -0.000 0.000 0.192 274 N C 0.006 175.534 175.510 0.029 0.000 1.109 274 N CA 0.022 53.087 53.050 0.024 0.000 0.855 274 N CB 0.217 38.715 38.487 0.017 0.000 0.974 274 N HN 0.488 nan 8.380 nan 0.000 0.482 275 I N 3.113 123.711 120.570 0.047 0.000 2.598 275 I HA 0.069 4.239 4.170 -0.000 0.000 0.284 275 I C -1.861 174.265 176.117 0.015 0.000 1.140 275 I CA -1.286 60.038 61.300 0.041 0.000 1.420 275 I CB 0.089 38.130 38.000 0.069 0.000 1.387 275 I HN -0.230 nan 8.210 nan 0.000 0.553 276 P HA 0.398 nan 4.420 nan 0.000 0.274 276 P C 0.107 177.403 177.300 -0.007 0.000 1.237 276 P CA 0.128 63.228 63.100 0.001 0.000 0.793 276 P CB 0.804 32.506 31.700 0.004 0.000 0.977 277 G N -0.802 107.991 108.800 -0.013 0.000 2.603 277 G HA2 0.435 4.395 3.960 -0.000 0.000 0.686 277 G HA3 0.435 4.395 3.960 -0.000 0.000 0.686 277 G C -0.057 174.823 174.900 -0.033 0.000 1.286 277 G CA 0.043 45.132 45.100 -0.019 0.000 0.871 277 G HN 1.077 nan 8.290 nan 0.000 0.568 278 G N -1.308 107.471 108.800 -0.035 0.000 2.593 278 G HA2 0.084 4.044 3.960 -0.000 0.000 0.237 278 G HA3 0.084 4.044 3.960 -0.000 0.000 0.237 278 G C 0.884 175.759 174.900 -0.041 0.000 1.312 278 G CA 0.509 45.581 45.100 -0.048 0.000 0.896 278 G HN 1.623 nan 8.290 nan 0.000 0.574 279 I N 0.772 121.313 120.570 -0.049 0.000 2.585 279 I HA 0.072 4.242 4.170 -0.000 0.000 0.254 279 I C 1.724 177.821 176.117 -0.033 0.000 1.129 279 I CA 1.095 62.373 61.300 -0.036 0.000 1.455 279 I CB -0.846 37.132 38.000 -0.037 0.000 1.111 279 I HN 0.440 nan 8.210 nan 0.000 0.433 280 N N 1.321 119.993 118.700 -0.045 0.000 2.279 280 N HA 0.281 5.021 4.740 -0.000 0.000 0.226 280 N C 0.535 176.024 175.510 -0.034 0.000 1.126 280 N CA 0.204 53.231 53.050 -0.037 0.000 0.846 280 N CB 1.496 39.954 38.487 -0.047 0.000 1.050 280 N HN 0.324 nan 8.380 nan 0.000 0.502 281 G N 0.000 108.782 108.800 -0.030 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925