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 1p9o_1_B DATA FIRST_RESID 7 DATA SEQUENCE VAEFPQPPGA ARWAEVMARF AARLGAQGRR VVLVTSGGTK VPLEARPVRF DATA SEQUENCE LDNFSSGRRG ATSAEAFLAA GYGVLFLYRA RSAFPYAHRF PPQTWLSALR DATA SEQUENCE PXXXXXSGLL SLEAEENALP GFAEALRSYQ EAAAAGTFLV VEFTTLADYL DATA SEQUENCE HLLQAAAQAL NPLGPSAMFY LAAAVSDFYV PVSEMXXXXX XXXXXXLQIT DATA SEQUENCE MKMVPKLLSP LVKDWAPKAF IISFKLETDP AIVINRARKA LEIYQHQVVV DATA SEQUENCE ANIXXXXXSF VLIVTKDSET KLLLSEEEIE KGVEIEEKIV DNLQSRHTAF DATA SEQUENCE I 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.199 176.094 0.174 0.000 1.182 7 V CA 0.000 62.366 62.300 0.110 0.000 1.235 7 V CB 0.000 31.948 31.823 0.209 0.000 1.184 8 A N 1.012 123.924 122.820 0.153 0.000 2.067 8 A HA 0.299 4.617 4.320 -0.003 0.000 0.219 8 A C 1.902 179.583 177.584 0.162 0.000 1.158 8 A CA 2.805 54.953 52.037 0.185 0.000 0.661 8 A CB -0.597 18.476 19.000 0.123 0.000 0.801 8 A HN 2.375 nan 8.150 nan 0.000 0.452 9 E N -0.846 119.390 120.200 0.059 0.000 2.396 9 E HA 0.048 4.396 4.350 -0.003 0.000 0.200 9 E C 0.230 176.714 176.600 -0.193 0.000 1.023 9 E CA 0.687 57.014 56.400 -0.121 0.000 0.857 9 E CB -0.721 28.810 29.700 -0.281 0.000 0.775 9 E HN 0.655 nan 8.360 nan 0.000 0.525 10 F N -0.259 119.802 119.950 0.185 0.000 2.443 10 F HA 0.461 4.986 4.527 -0.004 0.000 0.335 10 F C -2.228 173.719 175.800 0.245 0.000 1.104 10 F CA -3.053 55.078 58.000 0.220 0.000 1.013 10 F CB 2.109 41.236 39.000 0.212 0.000 1.136 10 F HN -0.195 nan 8.300 nan 0.000 0.470 11 P HA 0.020 nan 4.420 nan 0.000 0.268 11 P C -0.870 176.397 177.300 -0.054 0.000 1.205 11 P CA -0.198 62.973 63.100 0.119 0.000 0.771 11 P CB 0.478 32.248 31.700 0.117 0.000 0.858 12 Q N 3.457 123.100 119.800 -0.262 0.000 2.327 12 Q HA 0.215 4.553 4.340 -0.003 0.000 0.254 12 Q C -1.978 173.904 176.000 -0.196 0.000 0.952 12 Q CA -1.530 53.951 55.803 -0.537 0.000 0.884 12 Q CB -0.018 28.489 28.738 -0.384 0.000 1.224 12 Q HN 0.359 nan 8.270 nan 0.000 0.422 13 P HA 0.101 nan 4.420 nan 0.000 0.272 13 P C -2.506 174.830 177.300 0.062 0.000 1.223 13 P CA -1.088 62.028 63.100 0.028 0.000 0.784 13 P CB -0.005 31.747 31.700 0.086 0.000 0.923 14 P HA 0.101 nan 4.420 nan 0.000 0.263 14 P C 0.722 178.059 177.300 0.062 0.000 1.195 14 P CA 1.059 64.197 63.100 0.062 0.000 0.762 14 P CB -0.012 31.724 31.700 0.061 0.000 0.799 15 G N 3.323 112.119 108.800 -0.007 0.000 2.221 15 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.265 15 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.265 15 G C 1.135 176.029 174.900 -0.011 0.000 1.041 15 G CA 0.239 45.287 45.100 -0.086 0.000 0.807 15 G HN 0.640 nan 8.290 nan 0.000 0.502 16 A N -0.028 122.857 122.820 0.108 0.000 1.883 16 A HA 0.217 4.535 4.320 -0.003 0.000 0.217 16 A C 2.894 180.566 177.584 0.147 0.000 1.186 16 A CA 2.861 55.014 52.037 0.194 0.000 0.624 16 A CB -0.938 18.111 19.000 0.082 0.000 0.822 16 A HN 1.921 nan 8.150 nan 0.000 0.444 17 A N -0.664 122.191 122.820 0.058 0.000 1.908 17 A HA -0.045 4.272 4.320 -0.003 0.000 0.218 17 A C 2.486 180.088 177.584 0.030 0.000 1.181 17 A CA 2.999 55.058 52.037 0.037 0.000 0.627 17 A CB -1.006 18.000 19.000 0.011 0.000 0.818 17 A HN 0.799 nan 8.150 nan 0.000 0.445 18 R N -1.507 118.977 120.500 -0.026 0.000 2.081 18 R HA -0.185 4.153 4.340 -0.003 0.000 0.235 18 R C 2.041 178.328 176.300 -0.022 0.000 1.131 18 R CA 1.586 57.633 56.100 -0.088 0.000 0.960 18 R CB -1.762 28.404 30.300 -0.224 0.000 0.856 18 R HN 0.843 nan 8.270 nan 0.000 0.436 19 W N 0.150 121.439 121.300 -0.019 0.000 2.358 19 W HA -0.091 4.567 4.660 -0.004 0.000 0.303 19 W C 2.877 179.381 176.519 -0.025 0.000 1.208 19 W CA 1.121 58.452 57.345 -0.024 0.000 1.274 19 W CB -0.007 29.437 29.460 -0.025 0.000 1.138 19 W HN 0.513 nan 8.180 nan 0.000 0.515 20 A N 0.743 123.698 122.820 0.225 0.000 1.883 20 A HA -0.253 4.065 4.320 -0.003 0.000 0.217 20 A C 1.782 179.423 177.584 0.095 0.000 1.186 20 A CA 2.831 54.932 52.037 0.107 0.000 0.624 20 A CB -1.438 17.589 19.000 0.045 0.000 0.822 20 A HN 0.352 nan 8.150 nan 0.000 0.444 21 E N -0.720 119.530 120.200 0.083 0.000 2.072 21 E HA -0.026 4.322 4.350 -0.003 0.000 0.191 21 E C 2.058 178.712 176.600 0.089 0.000 0.985 21 E CA 1.462 57.901 56.400 0.065 0.000 0.801 21 E CB -1.198 28.522 29.700 0.033 0.000 0.750 21 E HN 0.412 nan 8.360 nan 0.000 0.452 22 V N 0.850 120.830 119.914 0.109 0.000 2.343 22 V HA -0.322 3.796 4.120 -0.003 0.000 0.247 22 V C 2.769 178.968 176.094 0.175 0.000 1.051 22 V CA 2.263 64.642 62.300 0.132 0.000 1.036 22 V CB -0.558 31.357 31.823 0.154 0.000 0.654 22 V HN 0.540 nan 8.190 nan 0.000 0.451 23 M N -0.157 119.551 119.600 0.179 0.000 2.086 23 M HA -0.150 4.328 4.480 -0.003 0.000 0.261 23 M C 2.471 178.886 176.300 0.192 0.000 1.067 23 M CA 2.161 57.564 55.300 0.173 0.000 1.116 23 M CB -0.666 31.999 32.600 0.109 0.000 1.348 23 M HN 0.395 nan 8.290 nan 0.000 0.407 24 A N 0.867 123.765 122.820 0.130 0.000 1.948 24 A HA -0.226 4.092 4.320 -0.003 0.000 0.220 24 A C 2.393 180.042 177.584 0.108 0.000 1.177 24 A CA 2.694 54.793 52.037 0.104 0.000 0.636 24 A CB -1.105 17.939 19.000 0.073 0.000 0.815 24 A HN 0.558 nan 8.150 nan 0.000 0.449 25 R N -1.316 119.259 120.500 0.124 0.000 2.119 25 R HA 0.071 4.409 4.340 -0.003 0.000 0.222 25 R C 2.036 178.424 176.300 0.147 0.000 1.088 25 R CA 1.524 57.691 56.100 0.112 0.000 0.984 25 R CB -1.556 28.803 30.300 0.100 0.000 0.884 25 R HN 0.768 nan 8.270 nan 0.000 0.447 26 F N 1.333 121.306 119.950 0.038 0.000 2.146 26 F HA 0.117 4.642 4.527 -0.003 0.000 0.298 26 F C 2.517 178.334 175.800 0.028 0.000 1.096 26 F CA 1.103 59.126 58.000 0.037 0.000 1.275 26 F CB -0.312 38.718 39.000 0.050 0.000 1.008 26 F HN 0.301 nan 8.300 nan 0.000 0.480 27 A N 0.776 123.619 122.820 0.038 0.000 1.873 27 A HA 0.010 4.328 4.320 -0.003 0.000 0.215 27 A C 2.438 179.964 177.584 -0.097 0.000 1.186 27 A CA 1.682 53.663 52.037 -0.093 0.000 0.616 27 A CB -1.612 17.419 19.000 0.052 0.000 0.823 27 A HN 0.521 nan 8.150 nan 0.000 0.442 28 A N -0.143 122.663 122.820 -0.023 0.000 1.902 28 A HA -0.193 4.125 4.320 -0.003 0.000 0.217 28 A C 2.254 179.809 177.584 -0.049 0.000 1.181 28 A CA 1.878 53.903 52.037 -0.020 0.000 0.623 28 A CB -0.539 18.468 19.000 0.012 0.000 0.818 28 A HN 0.576 nan 8.150 nan 0.000 0.443 29 R N -0.375 120.090 120.500 -0.058 0.000 2.105 29 R HA -0.075 4.263 4.340 -0.003 0.000 0.239 29 R C 1.755 177.986 176.300 -0.115 0.000 1.135 29 R CA 1.670 57.729 56.100 -0.068 0.000 0.967 29 R CB -0.345 29.927 30.300 -0.047 0.000 0.861 29 R HN 0.524 nan 8.270 nan 0.000 0.442 30 L N -0.758 120.346 121.223 -0.198 0.000 2.209 30 L HA 0.112 4.450 4.340 -0.003 0.000 0.207 30 L C 2.540 179.323 176.870 -0.146 0.000 1.094 30 L CA 0.820 55.532 54.840 -0.213 0.000 0.790 30 L CB -0.419 41.423 42.059 -0.362 0.000 0.932 30 L HN 0.393 nan 8.230 nan 0.000 0.447 31 G N 0.049 108.777 108.800 -0.119 0.000 2.418 31 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.217 31 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.217 31 G C 1.740 176.602 174.900 -0.064 0.000 1.158 31 G CA 0.773 45.825 45.100 -0.079 0.000 0.771 31 G HN 0.433 nan 8.290 nan 0.000 0.545 32 A N 0.045 122.830 122.820 -0.057 0.000 2.070 32 A HA -0.007 4.311 4.320 -0.003 0.000 0.220 32 A C 2.197 179.752 177.584 -0.049 0.000 1.159 32 A CA 1.582 53.593 52.037 -0.044 0.000 0.656 32 A CB -0.224 18.756 19.000 -0.034 0.000 0.800 32 A HN 0.483 nan 8.150 nan 0.000 0.453 33 Q N -1.686 118.076 119.800 -0.064 0.000 2.360 33 Q HA 0.264 4.602 4.340 -0.003 0.000 0.202 33 Q C 1.015 176.975 176.000 -0.067 0.000 0.915 33 Q CA 0.310 56.076 55.803 -0.062 0.000 0.943 33 Q CB 0.195 28.892 28.738 -0.069 0.000 1.064 33 Q HN 0.832 nan 8.270 nan 0.000 0.511 34 G N 1.935 110.690 108.800 -0.074 0.000 2.147 34 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.244 34 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.244 34 G C -0.081 174.753 174.900 -0.109 0.000 1.005 34 G CA 0.116 45.167 45.100 -0.082 0.000 0.713 34 G HN 0.252 nan 8.290 nan 0.000 0.515 35 R N 0.204 120.631 120.500 -0.122 0.000 2.368 35 R HA 0.521 4.859 4.340 -0.003 0.000 0.302 35 R C 0.740 176.921 176.300 -0.198 0.000 1.002 35 R CA -0.818 55.188 56.100 -0.157 0.000 0.929 35 R CB 0.519 30.735 30.300 -0.140 0.000 1.073 35 R HN 0.336 nan 8.270 nan 0.000 0.464 36 R N 1.850 122.162 120.500 -0.313 0.000 2.539 36 R HA 0.261 4.599 4.340 -0.003 0.000 0.275 36 R C -0.640 175.510 176.300 -0.249 0.000 1.077 36 R CA -0.389 55.492 56.100 -0.365 0.000 1.097 36 R CB 1.108 30.919 30.300 -0.815 0.000 1.018 36 R HN 0.254 nan 8.270 nan 0.000 0.483 37 V N 3.137 123.010 119.914 -0.068 0.000 2.588 37 V HA 0.361 4.479 4.120 -0.003 0.000 0.304 37 V C -0.666 175.459 176.094 0.053 0.000 1.042 37 V CA -0.787 61.515 62.300 0.003 0.000 0.877 37 V CB 1.965 33.752 31.823 -0.059 0.000 0.996 37 V HN 0.500 nan 8.190 nan 0.000 0.425 38 V N 6.395 126.328 119.914 0.032 0.000 2.604 38 V HA 0.674 4.792 4.120 -0.003 0.000 0.305 38 V C -0.936 175.043 176.094 -0.190 0.000 1.043 38 V CA -0.768 61.424 62.300 -0.180 0.000 0.888 38 V CB 1.860 33.351 31.823 -0.553 0.000 0.995 38 V HN 0.796 nan 8.190 nan 0.000 0.429 39 L N 7.688 128.728 121.223 -0.304 0.000 2.260 39 L HA 0.630 4.968 4.340 -0.003 0.000 0.289 39 L C -0.658 176.166 176.870 -0.077 0.000 1.057 39 L CA 0.370 55.084 54.840 -0.210 0.000 0.811 39 L CB 1.364 43.181 42.059 -0.402 0.000 1.184 39 L HN 0.500 nan 8.230 nan 0.000 0.429 40 V N 4.425 124.370 119.914 0.052 0.000 2.370 40 V HA 0.477 4.595 4.120 -0.003 0.000 0.283 40 V C 0.380 176.542 176.094 0.113 0.000 1.023 40 V CA -0.280 62.127 62.300 0.178 0.000 0.857 40 V CB 1.537 33.556 31.823 0.326 0.000 0.985 40 V HN 0.909 nan 8.190 nan 0.000 0.443 41 T N 1.752 116.364 114.554 0.096 0.000 2.875 41 T HA 0.733 5.081 4.350 -0.003 0.000 0.284 41 T C -0.240 174.467 174.700 0.012 0.000 0.995 41 T CA -0.605 61.532 62.100 0.062 0.000 1.060 41 T CB 1.705 70.663 68.868 0.150 0.000 0.967 41 T HN 0.624 nan 8.240 nan 0.000 0.476 42 S N 0.984 116.659 115.700 -0.043 0.000 2.537 42 S HA 0.764 5.232 4.470 -0.003 0.000 0.270 42 S C -0.028 174.542 174.600 -0.050 0.000 1.142 42 S CA 0.470 58.619 58.200 -0.085 0.000 0.870 42 S CB 0.860 63.963 63.200 -0.160 0.000 1.112 42 S HN 2.201 nan 8.310 nan 0.000 0.466 43 G N 1.365 110.118 108.800 -0.078 0.000 2.757 43 G HA2 0.306 4.264 3.960 -0.003 0.000 0.638 43 G HA3 0.306 4.264 3.960 -0.003 0.000 0.638 43 G C 0.031 174.901 174.900 -0.050 0.000 1.344 43 G CA -0.281 44.748 45.100 -0.118 0.000 0.855 43 G HN 1.360 nan 8.290 nan 0.000 0.537 44 G N -0.958 107.794 108.800 -0.080 0.000 2.471 44 G HA2 0.978 4.936 3.960 -0.003 0.000 0.332 44 G HA3 0.978 4.936 3.960 -0.003 0.000 0.332 44 G C 0.289 175.241 174.900 0.088 0.000 1.176 44 G CA 0.825 45.907 45.100 -0.030 0.000 0.949 44 G HN 1.879 nan 8.290 nan 0.000 0.488 45 T N -2.032 112.533 114.554 0.019 0.000 2.952 45 T HA 0.730 5.078 4.350 -0.003 0.000 0.286 45 T C -0.245 174.458 174.700 0.005 0.000 1.024 45 T CA -0.823 61.300 62.100 0.038 0.000 1.029 45 T CB 1.920 70.685 68.868 -0.173 0.000 1.094 45 T HN 0.796 nan 8.240 nan 0.000 0.515 46 K N -0.373 120.023 120.400 -0.006 0.000 2.443 46 K HA 0.761 5.079 4.320 -0.003 0.000 0.251 46 K C -1.213 175.447 176.600 0.100 0.000 0.972 46 K CA -1.142 55.150 56.287 0.009 0.000 0.833 46 K CB 2.306 34.716 32.500 -0.151 0.000 1.317 46 K HN 0.641 nan 8.250 nan 0.000 0.441 47 V N -2.080 117.985 119.914 0.252 0.000 2.656 47 V HA 0.600 4.717 4.120 -0.003 0.000 0.307 47 V C -2.709 173.685 176.094 0.500 0.000 1.051 47 V CA -2.473 60.041 62.300 0.357 0.000 0.893 47 V CB 1.376 33.392 31.823 0.321 0.000 0.999 47 V HN 0.810 nan 8.190 nan 0.000 0.426 48 P HA 0.373 nan 4.420 nan 0.000 0.274 48 P C -0.358 176.997 177.300 0.091 0.000 1.237 48 P CA -0.204 63.016 63.100 0.199 0.000 0.793 48 P CB 1.896 33.701 31.700 0.175 0.000 0.977 49 L N -0.924 120.280 121.223 -0.033 0.000 2.878 49 L HA 0.354 4.692 4.340 -0.003 0.000 0.253 49 L C 1.302 178.146 176.870 -0.045 0.000 1.135 49 L CA 0.752 55.581 54.840 -0.018 0.000 0.943 49 L CB -0.254 41.793 42.059 -0.021 0.000 1.307 49 L HN 0.494 nan 8.230 nan 0.000 0.545 50 E N -0.113 120.044 120.200 -0.072 0.000 2.454 50 E HA 0.838 5.186 4.350 -0.003 0.000 0.279 50 E C -0.808 175.756 176.600 -0.060 0.000 1.029 50 E CA -0.408 55.955 56.400 -0.062 0.000 0.831 50 E CB 0.731 30.390 29.700 -0.069 0.000 1.405 50 E HN 0.075 nan 8.360 nan 0.000 0.463 51 A N -0.613 122.182 122.820 -0.041 0.000 2.386 51 A HA 0.649 4.966 4.320 -0.003 0.000 0.246 51 A C 1.558 179.117 177.584 -0.041 0.000 1.089 51 A CA 1.405 53.426 52.037 -0.027 0.000 0.790 51 A CB -0.587 nan 19.000 nan 0.000 1.042 51 A HN 2.550 nan 8.150 nan 0.000 0.497 52 R N -0.567 119.919 120.500 -0.024 0.000 3.188 52 R HA -0.113 4.224 4.340 -0.003 0.000 0.247 52 R C -1.984 174.271 176.300 -0.074 0.000 0.918 52 R CA 1.203 57.286 56.100 -0.027 0.000 0.629 52 R CB -3.172 nan 30.300 nan 0.000 1.087 52 R HN 0.790 nan 8.270 nan 0.000 0.462 53 P HA 0.161 nan 4.420 nan 0.000 0.260 53 P C 0.988 178.087 177.300 -0.335 0.000 1.185 53 P CA 0.761 63.652 63.100 -0.348 0.000 0.763 53 P CB 1.251 32.641 31.700 -0.517 0.000 0.776 54 V N 1.539 121.260 119.914 -0.322 0.000 3.398 54 V HA 0.326 4.444 4.120 -0.003 0.000 0.298 54 V C 0.328 176.326 176.094 -0.160 0.000 1.496 54 V CA -0.014 62.197 62.300 -0.148 0.000 1.044 54 V CB -0.281 31.507 31.823 -0.059 0.000 0.880 54 V HN 0.488 nan 8.190 nan 0.000 0.443 55 R N -0.019 120.260 120.500 -0.369 0.000 2.604 55 R HA 0.756 5.094 4.340 -0.003 0.000 0.281 55 R C -2.151 173.926 176.300 -0.372 0.000 1.020 55 R CA -0.520 55.464 56.100 -0.193 0.000 0.899 55 R CB 1.860 32.105 30.300 -0.090 0.000 1.205 55 R HN 0.115 nan 8.270 nan 0.000 0.450 56 F N 1.749 121.726 119.950 0.046 0.000 2.613 56 F HA 0.454 4.979 4.527 -0.003 0.000 0.314 56 F C -0.890 174.949 175.800 0.065 0.000 1.075 56 F CA -1.310 56.727 58.000 0.061 0.000 0.945 56 F CB 1.922 40.964 39.000 0.070 0.000 1.310 56 F HN 0.348 nan 8.300 nan 0.000 0.467 57 L N 2.045 123.451 121.223 0.306 0.000 2.265 57 L HA 0.426 4.764 4.340 -0.003 0.000 0.288 57 L C -0.883 176.110 176.870 0.205 0.000 1.058 57 L CA -0.050 54.916 54.840 0.210 0.000 0.809 57 L CB 0.637 42.812 42.059 0.192 0.000 1.179 57 L HN 0.599 nan 8.230 nan 0.000 0.429 58 D N 2.872 123.370 120.400 0.163 0.000 2.381 58 D HA 0.298 4.936 4.640 -0.003 0.000 0.235 58 D C -0.794 175.590 176.300 0.140 0.000 1.068 58 D CA -0.339 53.740 54.000 0.132 0.000 0.832 58 D CB 0.732 41.605 40.800 0.120 0.000 1.101 58 D HN 0.495 nan 8.370 nan 0.000 0.515 59 N N 3.500 122.264 118.700 0.108 0.000 2.402 59 N HA 0.193 4.931 4.740 -0.003 0.000 0.252 59 N C -1.061 174.524 175.510 0.125 0.000 1.118 59 N CA -0.365 52.744 53.050 0.099 0.000 0.945 59 N CB 0.235 38.735 38.487 0.021 0.000 1.147 59 N HN 0.345 nan 8.380 nan 0.000 0.495 60 F N 2.307 122.262 119.950 0.007 0.000 2.429 60 F HA 0.480 5.006 4.527 -0.002 0.000 0.348 60 F C 0.507 176.307 175.800 -0.000 0.000 1.109 60 F CA -0.066 57.936 58.000 0.003 0.000 1.232 60 F CB 0.716 39.722 39.000 0.011 0.000 1.157 60 F HN 0.282 nan 8.300 nan 0.000 0.564 61 S N 2.802 117.788 115.700 -1.191 0.000 2.582 61 S HA 0.220 4.688 4.470 -0.003 0.000 0.296 61 S C 0.293 174.277 174.600 -1.026 0.000 1.118 61 S CA -0.140 57.465 58.200 -0.992 0.000 0.947 61 S CB 0.487 63.448 63.200 -0.398 0.000 1.131 61 S HN 0.940 nan 8.310 nan 0.000 0.453 62 S N 3.423 118.598 115.700 -0.873 0.000 2.423 62 S HA 0.207 4.674 4.470 -0.003 0.000 0.231 62 S C 1.727 176.208 174.600 -0.199 0.000 1.014 62 S CA 1.421 59.404 58.200 -0.361 0.000 0.965 62 S CB -0.700 62.435 63.200 -0.109 0.000 0.785 62 S HN 2.453 nan 8.310 nan 0.000 0.495 63 G N 0.745 109.414 108.800 -0.218 0.000 2.179 63 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.260 63 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.260 63 G C 1.037 175.843 174.900 -0.157 0.000 0.977 63 G CA 0.919 45.938 45.100 -0.135 0.000 0.641 63 G HN 0.981 nan 8.290 nan 0.000 0.533 64 R N 0.066 120.452 120.500 -0.190 0.000 2.094 64 R HA -0.001 4.337 4.340 -0.003 0.000 0.239 64 R C 2.403 178.526 176.300 -0.295 0.000 1.137 64 R CA 2.507 58.436 56.100 -0.284 0.000 0.943 64 R CB -1.011 29.205 30.300 -0.141 0.000 0.850 64 R HN 0.617 nan 8.270 nan 0.000 0.433 65 R N -0.463 119.911 120.500 -0.211 0.000 2.096 65 R HA -0.004 4.334 4.340 -0.003 0.000 0.235 65 R C 2.841 179.002 176.300 -0.232 0.000 1.127 65 R CA 1.383 57.346 56.100 -0.229 0.000 0.968 65 R CB -0.638 29.500 30.300 -0.271 0.000 0.861 65 R HN 0.585 nan 8.270 nan 0.000 0.440 66 G N 0.430 109.123 108.800 -0.178 0.000 2.421 66 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.216 66 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.216 66 G C 1.546 176.478 174.900 0.054 0.000 1.171 66 G CA 0.727 45.826 45.100 -0.002 0.000 0.775 66 G HN 0.409 nan 8.290 nan 0.000 0.543 67 A N 0.439 123.211 122.820 -0.080 0.000 1.877 67 A HA 0.105 4.423 4.320 -0.003 0.000 0.216 67 A C 2.668 180.001 177.584 -0.417 0.000 1.186 67 A CA 2.941 54.763 52.037 -0.359 0.000 0.620 67 A CB -1.399 17.290 19.000 -0.519 0.000 0.822 67 A HN 0.534 nan 8.150 nan 0.000 0.443 68 T N -1.271 113.079 114.554 -0.341 0.000 2.788 68 T HA -0.076 4.271 4.350 -0.003 0.000 0.268 68 T C 2.180 176.722 174.700 -0.264 0.000 1.044 68 T CA 2.171 64.138 62.100 -0.222 0.000 1.139 68 T CB -0.568 68.216 68.868 -0.140 0.000 0.867 68 T HN 0.375 nan 8.240 nan 0.000 0.454 69 S N 1.257 116.809 115.700 -0.247 0.000 2.368 69 S HA 0.116 4.584 4.470 -0.003 0.000 0.225 69 S C 2.827 177.293 174.600 -0.224 0.000 1.030 69 S CA 1.104 59.114 58.200 -0.317 0.000 0.999 69 S CB -0.503 62.528 63.200 -0.282 0.000 0.844 69 S HN 0.790 nan 8.310 nan 0.000 0.459 70 A N 1.726 124.444 122.820 -0.171 0.000 1.908 70 A HA -0.184 4.134 4.320 -0.003 0.000 0.218 70 A C 2.012 179.393 177.584 -0.338 0.000 1.181 70 A CA 1.617 53.535 52.037 -0.198 0.000 0.627 70 A CB -0.601 18.104 19.000 -0.492 0.000 0.818 70 A HN 0.565 nan 8.150 nan 0.000 0.445 71 E N -0.302 119.604 120.200 -0.490 0.000 2.077 71 E HA -0.112 4.236 4.350 -0.003 0.000 0.193 71 E C 2.270 178.719 176.600 -0.251 0.000 0.989 71 E CA 1.035 57.139 56.400 -0.493 0.000 0.800 71 E CB -0.291 29.068 29.700 -0.569 0.000 0.746 71 E HN 0.630 nan 8.360 nan 0.000 0.452 72 A N 0.518 123.173 122.820 -0.275 0.000 1.968 72 A HA -0.124 4.194 4.320 -0.003 0.000 0.217 72 A C 1.814 179.239 177.584 -0.264 0.000 1.169 72 A CA 0.851 52.723 52.037 -0.276 0.000 0.638 72 A CB -0.536 18.236 19.000 -0.380 0.000 0.812 72 A HN 0.143 nan 8.150 nan 0.000 0.446 73 F N 0.040 119.834 119.950 -0.260 0.000 2.171 73 F HA -0.073 4.452 4.527 -0.004 0.000 0.300 73 F C 2.078 177.822 175.800 -0.093 0.000 1.090 73 F CA 1.112 58.952 58.000 -0.266 0.000 1.293 73 F CB -0.443 38.360 39.000 -0.328 0.000 1.013 73 F HN 0.100 nan 8.300 nan 0.000 0.486 74 L N -0.852 120.417 121.223 0.076 0.000 2.056 74 L HA -0.185 4.153 4.340 -0.003 0.000 0.207 74 L C 2.597 179.501 176.870 0.057 0.000 1.078 74 L CA 1.141 56.013 54.840 0.053 0.000 0.749 74 L CB -0.894 41.133 42.059 -0.052 0.000 0.901 74 L HN 0.104 nan 8.230 nan 0.000 0.433 75 A N -0.302 122.529 122.820 0.018 0.000 2.067 75 A HA -0.021 4.296 4.320 -0.003 0.000 0.219 75 A C 2.172 179.778 177.584 0.038 0.000 1.158 75 A CA 1.412 53.458 52.037 0.016 0.000 0.661 75 A CB -0.446 18.545 19.000 -0.016 0.000 0.801 75 A HN 0.388 nan 8.150 nan 0.000 0.452 76 A N -1.927 120.937 122.820 0.073 0.000 2.307 76 A HA 0.451 4.769 4.320 -0.003 0.000 0.218 76 A C 1.638 179.359 177.584 0.228 0.000 1.228 76 A CA 1.006 53.124 52.037 0.136 0.000 0.857 76 A CB -0.767 18.315 19.000 0.137 0.000 0.897 76 A HN 1.758 nan 8.150 nan 0.000 0.495 77 G N -2.068 106.843 108.800 0.185 0.000 2.157 77 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.248 77 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.248 77 G C 0.018 175.023 174.900 0.176 0.000 0.979 77 G CA 0.297 45.483 45.100 0.144 0.000 0.650 77 G HN 0.384 nan 8.290 nan 0.000 0.529 78 Y N 0.818 121.167 120.300 0.081 0.000 2.314 78 Y HA 0.471 5.019 4.550 -0.003 0.000 0.334 78 Y C 1.404 177.331 175.900 0.045 0.000 1.266 78 Y CA 0.535 58.678 58.100 0.071 0.000 1.391 78 Y CB 0.967 39.492 38.460 0.108 0.000 1.306 78 Y HN 0.266 nan 8.280 nan 0.000 0.558 79 G N 1.250 110.131 108.800 0.135 0.000 2.338 79 G HA2 0.490 4.448 3.960 -0.003 0.000 0.298 79 G HA3 0.490 4.448 3.960 -0.003 0.000 0.298 79 G C -1.501 173.548 174.900 0.249 0.000 1.140 79 G CA -0.454 44.713 45.100 0.111 0.000 0.860 79 G HN 0.440 nan 8.290 nan 0.000 0.470 80 V N 3.756 123.913 119.914 0.405 0.000 2.384 80 V HA 0.352 4.470 4.120 -0.003 0.000 0.287 80 V C 0.048 176.423 176.094 0.469 0.000 1.020 80 V CA -0.736 61.789 62.300 0.375 0.000 0.850 80 V CB 1.629 33.613 31.823 0.268 0.000 0.987 80 V HN 0.656 nan 8.190 nan 0.000 0.436 81 L N 5.548 126.952 121.223 0.302 0.000 2.264 81 L HA 0.518 4.855 4.340 -0.003 0.000 0.287 81 L C -1.108 175.856 176.870 0.157 0.000 1.039 81 L CA -0.492 54.420 54.840 0.120 0.000 0.829 81 L CB 0.742 42.866 42.059 0.109 0.000 1.211 81 L HN 0.653 nan 8.230 nan 0.000 0.427 82 F N 6.561 126.479 119.950 -0.054 0.000 2.313 82 F HA 0.318 4.843 4.527 -0.003 0.000 0.369 82 F C -0.559 175.268 175.800 0.044 0.000 1.109 82 F CA -0.790 57.206 58.000 -0.006 0.000 1.132 82 F CB 1.068 40.051 39.000 -0.028 0.000 1.291 82 F HN 0.302 nan 8.300 nan 0.000 0.496 83 L N 9.684 130.835 121.223 -0.121 0.000 2.259 83 L HA 0.377 4.715 4.340 -0.003 0.000 0.288 83 L C -1.356 175.498 176.870 -0.027 0.000 1.051 83 L CA -0.571 54.245 54.840 -0.041 0.000 0.824 83 L CB -0.391 41.653 42.059 -0.025 0.000 1.206 83 L HN 0.550 nan 8.230 nan 0.000 0.429 84 Y N 2.533 122.574 120.300 -0.432 0.000 2.581 84 Y HA 0.730 5.278 4.550 -0.003 0.000 0.345 84 Y C -0.363 174.801 175.900 -1.227 0.000 1.036 84 Y CA -1.732 55.939 58.100 -0.715 0.000 1.042 84 Y CB 0.754 38.618 38.460 -0.994 0.000 1.289 84 Y HN 0.592 nan 8.280 nan 0.000 0.471 85 R N 2.632 122.201 120.500 -1.552 0.000 2.449 85 R HA 0.467 4.805 4.340 -0.003 0.000 0.296 85 R C -0.377 175.338 176.300 -0.974 0.000 1.047 85 R CA 0.439 55.644 56.100 -1.493 0.000 1.018 85 R CB 0.009 29.876 30.300 -0.722 0.000 0.962 85 R HN 0.920 nan 8.270 nan 0.000 0.428 86 A N 4.621 126.926 122.820 -0.858 0.000 2.567 86 A HA 0.137 4.455 4.320 -0.003 0.000 0.240 86 A C 0.399 177.860 177.584 -0.204 0.000 1.053 86 A CA 0.717 52.449 52.037 -0.509 0.000 0.755 86 A CB -0.198 18.616 19.000 -0.310 0.000 0.978 86 A HN 1.021 nan 8.150 nan 0.000 0.507 87 R N -0.523 119.983 120.500 0.010 0.000 3.840 87 R HA -0.169 4.169 4.340 -0.003 0.000 0.464 87 R C 0.689 177.067 176.300 0.129 0.000 0.986 87 R CA 1.204 57.359 56.100 0.093 0.000 1.305 87 R CB -2.489 27.831 30.300 0.034 0.000 1.950 87 R HN 1.137 nan 8.270 nan 0.000 0.526 88 S N 0.141 115.918 115.700 0.129 0.000 2.661 88 S HA 0.699 5.167 4.470 -0.003 0.000 0.265 88 S C 0.688 175.430 174.600 0.236 0.000 1.225 88 S CA -0.480 57.791 58.200 0.118 0.000 0.986 88 S CB 1.286 64.495 63.200 0.015 0.000 1.008 88 S HN 0.416 nan 8.310 nan 0.000 0.565 89 A N 0.546 123.453 122.820 0.145 0.000 2.580 89 A HA 0.320 4.638 4.320 -0.003 0.000 0.244 89 A C -0.466 177.235 177.584 0.195 0.000 1.045 89 A CA 0.009 52.126 52.037 0.133 0.000 0.761 89 A CB -0.960 17.982 19.000 -0.096 0.000 0.962 89 A HN 0.708 nan 8.150 nan 0.000 0.512 90 F N 4.517 124.535 119.950 0.113 0.000 2.436 90 F HA 0.530 5.055 4.527 -0.004 0.000 0.340 90 F C -2.161 173.657 175.800 0.029 0.000 1.113 90 F CA -2.380 55.636 58.000 0.028 0.000 1.022 90 F CB 1.704 40.738 39.000 0.057 0.000 1.128 90 F HN 0.353 nan 8.300 nan 0.000 0.466 91 P HA -0.039 nan 4.420 nan 0.000 0.261 91 P C -0.812 176.395 177.300 -0.156 0.000 1.173 91 P CA 1.219 63.952 63.100 -0.613 0.000 0.760 91 P CB 0.060 31.096 31.700 -1.107 0.000 0.783 92 Y N 0.814 121.153 120.300 0.065 0.000 2.736 92 Y HA -0.394 4.154 4.550 -0.003 0.000 0.480 92 Y C 2.196 178.152 175.900 0.093 0.000 1.192 92 Y CA 1.880 60.001 58.100 0.034 0.000 2.762 92 Y CB -2.595 35.898 38.460 0.055 0.000 1.005 92 Y HN 0.394 nan 8.280 nan 0.000 0.560 93 A N 0.853 123.902 122.820 0.382 0.000 1.972 93 A HA -0.202 4.116 4.320 -0.003 0.000 0.219 93 A C 1.725 179.477 177.584 0.281 0.000 1.169 93 A CA 2.300 54.562 52.037 0.376 0.000 0.635 93 A CB -1.305 17.895 19.000 0.334 0.000 0.810 93 A HN 0.915 nan 8.150 nan 0.000 0.446 94 H N -1.214 117.953 119.070 0.162 0.000 2.489 94 H HA -0.005 4.549 4.556 -0.004 0.000 0.295 94 H C 1.759 177.072 175.328 -0.026 0.000 1.082 94 H CA 1.441 57.538 56.048 0.082 0.000 1.295 94 H CB -0.259 29.522 29.762 0.033 0.000 1.380 94 H HN 0.471 nan 8.280 nan 0.000 0.548 95 R N -0.236 119.855 120.500 -0.682 0.000 2.275 95 R HA 0.093 4.431 4.340 -0.003 0.000 0.199 95 R C -0.511 175.277 176.300 -0.855 0.000 0.989 95 R CA 0.407 55.998 56.100 -0.847 0.000 1.016 95 R CB 0.314 29.918 30.300 -1.160 0.000 0.918 95 R HN 0.316 nan 8.270 nan 0.000 0.473 96 F N 1.411 121.444 119.950 0.139 0.000 2.769 96 F HA 0.334 4.859 4.527 -0.003 0.000 0.358 96 F C -2.225 173.776 175.800 0.334 0.000 1.285 96 F CA -3.084 55.070 58.000 0.257 0.000 1.199 96 F CB 0.944 40.201 39.000 0.428 0.000 1.558 96 F HN -0.208 nan 8.300 nan 0.000 0.583 97 P HA 0.167 nan 4.420 nan 0.000 0.272 97 P C -2.186 175.162 177.300 0.080 0.000 1.240 97 P CA -1.142 62.090 63.100 0.220 0.000 0.791 97 P CB 0.951 32.716 31.700 0.109 0.000 0.978 98 P HA -0.270 nan 4.420 nan 0.000 0.219 98 P C 1.780 178.664 177.300 -0.693 0.000 1.159 98 P CA 2.198 64.966 63.100 -0.553 0.000 0.944 98 P CB -0.291 31.258 31.700 -0.252 0.000 0.792 99 Q N -1.624 117.978 119.800 -0.329 0.000 2.152 99 Q HA -0.163 4.175 4.340 -0.003 0.000 0.206 99 Q C 2.091 177.968 176.000 -0.205 0.000 0.985 99 Q CA 2.082 57.738 55.803 -0.245 0.000 0.863 99 Q CB -0.883 27.779 28.738 -0.126 0.000 0.904 99 Q HN 0.359 nan 8.270 nan 0.000 0.422 100 T N 0.732 115.211 114.554 -0.125 0.000 2.737 100 T HA -0.138 4.210 4.350 -0.003 0.000 0.265 100 T C 1.434 176.141 174.700 0.013 0.000 1.038 100 T CA 1.426 63.520 62.100 -0.011 0.000 1.144 100 T CB -0.350 68.589 68.868 0.119 0.000 0.866 100 T HN 0.631 nan 8.240 nan 0.000 0.434 101 W N 1.101 122.389 121.300 -0.021 0.000 2.576 101 W HA 0.244 4.903 4.660 -0.003 0.000 0.270 101 W C 1.325 177.795 176.519 -0.082 0.000 1.255 101 W CA -0.008 57.266 57.345 -0.119 0.000 1.314 101 W CB -1.000 28.398 29.460 -0.105 0.000 1.101 101 W HN 0.170 nan 8.180 nan 0.000 0.595 102 L N 2.367 123.362 121.223 -0.380 0.000 2.191 102 L HA -0.200 4.138 4.340 -0.003 0.000 0.212 102 L C 2.805 179.616 176.870 -0.100 0.000 1.103 102 L CA 2.143 56.798 54.840 -0.308 0.000 0.769 102 L CB -0.501 41.240 42.059 -0.530 0.000 0.908 102 L HN 0.066 nan 8.230 nan 0.000 0.438 103 S N -1.731 113.911 115.700 -0.097 0.000 2.503 103 S HA 0.181 4.649 4.470 -0.003 0.000 0.215 103 S C 1.749 176.330 174.600 -0.030 0.000 1.003 103 S CA 0.250 58.417 58.200 -0.056 0.000 0.910 103 S CB 0.470 63.631 63.200 -0.064 0.000 0.790 103 S HN 0.251 nan 8.310 nan 0.000 0.514 104 A N 1.432 124.236 122.820 -0.027 0.000 2.014 104 A HA 0.510 4.828 4.320 -0.003 0.000 0.210 104 A C 0.852 178.407 177.584 -0.049 0.000 1.188 104 A CA -0.027 51.982 52.037 -0.048 0.000 0.731 104 A CB -0.267 18.679 19.000 -0.090 0.000 0.858 104 A HN 0.491 nan 8.150 nan 0.000 0.464 105 L N 2.597 123.811 121.223 -0.015 0.000 2.315 105 L HA 0.303 4.641 4.340 -0.003 0.000 0.283 105 L C 0.049 176.934 176.870 0.025 0.000 1.089 105 L CA -0.291 54.547 54.840 -0.003 0.000 0.833 105 L CB 0.345 42.433 42.059 0.047 0.000 1.170 105 L HN 0.432 nan 8.230 nan 0.000 0.442 106 R N 2.896 123.400 120.500 0.006 0.000 2.599 106 R HA 0.681 5.019 4.340 -0.003 0.000 0.295 106 R C -2.933 173.374 176.300 0.011 0.000 0.963 106 R CA -2.110 53.997 56.100 0.012 0.000 0.883 106 R CB 1.239 31.540 30.300 0.002 0.000 1.171 106 R HN 0.199 nan 8.270 nan 0.000 0.450 114 G N 1.426 110.226 108.800 -0.000 0.000 2.253 114 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.251 114 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.251 114 G C -0.071 174.828 174.900 -0.002 0.000 0.998 114 G CA 0.452 45.552 45.100 -0.001 0.000 0.621 114 G HN 1.179 nan 8.290 nan 0.000 0.524 115 L N 0.908 122.129 121.223 -0.002 0.000 2.372 115 L HA 0.813 5.151 4.340 -0.003 0.000 0.274 115 L C -0.123 176.745 176.870 -0.003 0.000 0.988 115 L CA -1.258 53.580 54.840 -0.004 0.000 0.833 115 L CB 1.297 43.353 42.059 -0.004 0.000 1.236 115 L HN 0.221 nan 8.230 nan 0.000 0.410 116 L N 4.077 125.298 121.223 -0.004 0.000 2.395 116 L HA 0.524 4.862 4.340 -0.003 0.000 0.269 116 L C -0.151 176.717 176.870 -0.003 0.000 1.133 116 L CA 0.738 55.578 54.840 -0.002 0.000 0.812 116 L CB 1.727 43.786 42.059 -0.001 0.000 1.125 116 L HN 0.657 nan 8.230 nan 0.000 0.452 117 S N 4.503 120.203 115.700 -0.000 0.000 2.503 117 S HA 0.854 5.322 4.470 -0.003 0.000 0.301 117 S C -0.948 173.653 174.600 0.002 0.000 1.087 117 S CA -0.653 57.547 58.200 -0.000 0.000 1.042 117 S CB 0.612 63.812 63.200 -0.000 0.000 1.043 117 S HN 0.600 nan 8.310 nan 0.000 0.489 118 L N 3.189 124.414 121.223 0.002 0.000 2.424 118 L HA 0.680 5.018 4.340 -0.003 0.000 0.258 118 L C -0.782 176.089 176.870 0.001 0.000 0.995 118 L CA -0.757 54.085 54.840 0.003 0.000 0.821 118 L CB 2.281 44.343 42.059 0.005 0.000 1.383 118 L HN 0.763 nan 8.230 nan 0.000 0.410 119 E N 1.477 121.675 120.200 -0.004 0.000 2.383 119 E HA 0.900 5.248 4.350 -0.003 0.000 0.275 119 E C -1.691 174.895 176.600 -0.022 0.000 0.918 119 E CA -1.066 55.329 56.400 -0.009 0.000 0.764 119 E CB 2.994 32.691 29.700 -0.005 0.000 1.252 119 E HN 0.665 nan 8.360 nan 0.000 0.449 120 A N 0.831 123.633 122.820 -0.030 0.000 2.594 120 A HA 0.600 4.918 4.320 -0.003 0.000 0.296 120 A C -0.707 176.854 177.584 -0.038 0.000 1.061 120 A CA -0.181 51.825 52.037 -0.050 0.000 0.689 120 A CB 1.177 20.111 19.000 -0.110 0.000 1.280 120 A HN 0.863 nan 8.150 nan 0.000 0.406 121 E N 0.595 120.776 120.200 -0.032 0.000 2.415 121 E HA 0.414 4.762 4.350 -0.003 0.000 0.260 121 E C 0.990 177.581 176.600 -0.016 0.000 1.016 121 E CA 0.831 57.221 56.400 -0.017 0.000 0.924 121 E CB -0.280 29.413 29.700 -0.012 0.000 0.961 121 E HN 1.734 nan 8.360 nan 0.000 0.459 122 E N 1.591 121.791 120.200 0.001 0.000 2.209 122 E HA -0.265 4.082 4.350 -0.003 0.000 0.196 122 E C 2.204 178.823 176.600 0.032 0.000 0.993 122 E CA 1.941 58.353 56.400 0.020 0.000 0.819 122 E CB -1.405 28.313 29.700 0.030 0.000 0.745 122 E HN 0.991 nan 8.360 nan 0.000 0.477 123 N N 0.636 119.350 118.700 0.023 0.000 2.120 123 N HA 0.125 4.862 4.740 -0.003 0.000 0.188 123 N C 2.487 178.017 175.510 0.033 0.000 1.024 123 N CA 2.399 55.467 53.050 0.028 0.000 0.852 123 N CB -0.682 37.816 38.487 0.018 0.000 1.003 123 N HN 0.822 nan 8.380 nan 0.000 0.424 124 A N -0.607 122.221 122.820 0.013 0.000 2.015 124 A HA 0.355 4.673 4.320 -0.003 0.000 0.219 124 A C 1.177 178.780 177.584 0.031 0.000 1.163 124 A CA 0.729 52.772 52.037 0.009 0.000 0.646 124 A CB 0.063 19.050 19.000 -0.021 0.000 0.806 124 A HN 0.482 nan 8.150 nan 0.000 0.448 125 L N 0.274 121.509 121.223 0.020 0.000 2.637 125 L HA 0.270 4.608 4.340 -0.003 0.000 0.241 125 L C -2.800 174.208 176.870 0.230 0.000 1.398 125 L CA -1.903 52.983 54.840 0.075 0.000 0.895 125 L CB 1.393 43.238 42.059 -0.356 0.000 1.183 125 L HN -0.032 nan 8.230 nan 0.000 0.497 126 P HA 0.012 nan 4.420 nan 0.000 0.260 126 P C 1.070 178.574 177.300 0.340 0.000 1.185 126 P CA 0.912 64.150 63.100 0.229 0.000 0.763 126 P CB 0.661 32.457 31.700 0.160 0.000 0.776 127 G N 2.843 111.787 108.800 0.239 0.000 2.166 127 G HA2 -0.369 3.588 3.960 -0.003 0.000 0.260 127 G HA3 -0.369 3.588 3.960 -0.003 0.000 0.260 127 G C 0.751 175.819 174.900 0.280 0.000 0.986 127 G CA 0.122 45.363 45.100 0.235 0.000 0.683 127 G HN 0.462 nan 8.290 nan 0.000 0.527 128 F N 1.486 121.433 119.950 -0.005 0.000 2.095 128 F HA 0.077 4.601 4.527 -0.004 0.000 0.298 128 F C 2.693 178.346 175.800 -0.245 0.000 1.104 128 F CA 2.603 60.351 58.000 -0.420 0.000 1.232 128 F CB -0.558 38.119 39.000 -0.538 0.000 0.987 128 F HN 0.331 nan 8.300 nan 0.000 0.475 129 A N 0.453 123.250 122.820 -0.038 0.000 1.877 129 A HA -0.195 4.123 4.320 -0.003 0.000 0.216 129 A C 2.117 179.618 177.584 -0.138 0.000 1.186 129 A CA 1.786 53.759 52.037 -0.107 0.000 0.620 129 A CB -0.870 18.120 19.000 -0.017 0.000 0.822 129 A HN 0.538 nan 8.150 nan 0.000 0.443 130 E N 0.668 120.829 120.200 -0.066 0.000 2.153 130 E HA -0.110 4.238 4.350 -0.003 0.000 0.194 130 E C 2.028 178.556 176.600 -0.120 0.000 0.988 130 E CA 1.213 57.575 56.400 -0.062 0.000 0.811 130 E CB -0.877 28.822 29.700 -0.001 0.000 0.746 130 E HN 0.547 nan 8.360 nan 0.000 0.466 131 A N 2.134 124.877 122.820 -0.127 0.000 1.873 131 A HA -0.064 4.254 4.320 -0.003 0.000 0.215 131 A C 2.489 179.800 177.584 -0.454 0.000 1.186 131 A CA 1.138 53.058 52.037 -0.195 0.000 0.616 131 A CB -0.808 18.224 19.000 0.054 0.000 0.823 131 A HN 0.198 nan 8.150 nan 0.000 0.442 132 L N -0.815 120.133 121.223 -0.458 0.000 2.079 132 L HA -0.253 4.085 4.340 -0.003 0.000 0.210 132 L C 3.354 180.080 176.870 -0.241 0.000 1.081 132 L CA 1.609 56.214 54.840 -0.393 0.000 0.752 132 L CB -0.770 41.031 42.059 -0.430 0.000 0.896 132 L HN 0.566 nan 8.230 nan 0.000 0.433 133 R N -0.158 120.210 120.500 -0.221 0.000 2.066 133 R HA -0.126 4.212 4.340 -0.003 0.000 0.232 133 R C 2.267 178.459 176.300 -0.179 0.000 1.131 133 R CA 1.864 57.871 56.100 -0.154 0.000 0.955 133 R CB -1.672 28.559 30.300 -0.115 0.000 0.851 133 R HN 0.344 nan 8.270 nan 0.000 0.432 134 S N -0.430 115.116 115.700 -0.256 0.000 2.370 134 S HA -0.180 4.288 4.470 -0.003 0.000 0.226 134 S C 1.900 176.290 174.600 -0.350 0.000 1.033 134 S CA 1.515 59.549 58.200 -0.278 0.000 1.011 134 S CB -0.534 62.488 63.200 -0.297 0.000 0.852 134 S HN 0.700 nan 8.310 nan 0.000 0.457 135 Y N 1.911 121.800 120.300 -0.685 0.000 2.163 135 Y HA -0.158 4.390 4.550 -0.003 0.000 0.288 135 Y C 2.454 178.272 175.900 -0.137 0.000 1.136 135 Y CA 1.712 59.558 58.100 -0.424 0.000 1.147 135 Y CB -0.503 37.720 38.460 -0.394 0.000 0.987 135 Y HN 0.199 nan 8.280 nan 0.000 0.509 136 Q N -0.055 119.697 119.800 -0.080 0.000 2.124 136 Q HA -0.166 4.172 4.340 -0.003 0.000 0.202 136 Q C 2.490 178.412 176.000 -0.130 0.000 0.977 136 Q CA 2.265 58.014 55.803 -0.089 0.000 0.850 136 Q CB -0.283 28.445 28.738 -0.017 0.000 0.901 136 Q HN 0.717 nan 8.270 nan 0.000 0.429 137 E N 0.626 120.755 120.200 -0.118 0.000 2.058 137 E HA -0.178 4.170 4.350 -0.003 0.000 0.194 137 E C 1.935 178.487 176.600 -0.080 0.000 0.997 137 E CA 1.420 57.770 56.400 -0.083 0.000 0.801 137 E CB -1.009 28.648 29.700 -0.071 0.000 0.746 137 E HN 0.520 nan 8.360 nan 0.000 0.450 138 A N 0.804 123.557 122.820 -0.112 0.000 1.902 138 A HA 0.240 4.558 4.320 -0.003 0.000 0.217 138 A C 2.820 180.381 177.584 -0.038 0.000 1.181 138 A CA 2.566 54.569 52.037 -0.056 0.000 0.623 138 A CB -0.697 18.260 19.000 -0.070 0.000 0.818 138 A HN 1.016 nan 8.150 nan 0.000 0.443 139 A N -0.232 122.484 122.820 -0.173 0.000 1.898 139 A HA 0.222 4.540 4.320 -0.003 0.000 0.216 139 A C 2.509 180.068 177.584 -0.041 0.000 1.181 139 A CA 1.931 53.890 52.037 -0.131 0.000 0.620 139 A CB -1.008 17.835 19.000 -0.261 0.000 0.819 139 A HN 1.013 nan 8.150 nan 0.000 0.442 140 A N -0.010 122.780 122.820 -0.051 0.000 1.877 140 A HA 0.151 4.469 4.320 -0.003 0.000 0.216 140 A C 2.375 179.960 177.584 0.000 0.000 1.186 140 A CA 2.046 54.071 52.037 -0.020 0.000 0.620 140 A CB -0.988 17.995 19.000 -0.027 0.000 0.822 140 A HN 1.142 nan 8.150 nan 0.000 0.443 141 A N -1.588 121.233 122.820 0.002 0.000 2.235 141 A HA 0.388 4.706 4.320 -0.003 0.000 0.208 141 A C 1.776 179.388 177.584 0.046 0.000 1.172 141 A CA 1.225 53.271 52.037 0.016 0.000 0.786 141 A CB -1.205 17.800 19.000 0.009 0.000 0.804 141 A HN 1.999 nan 8.150 nan 0.000 0.479 142 G N -0.571 108.277 108.800 0.081 0.000 2.221 142 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.265 142 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.265 142 G C 0.694 175.752 174.900 0.263 0.000 1.041 142 G CA 1.249 46.447 45.100 0.163 0.000 0.807 142 G HN 1.289 nan 8.290 nan 0.000 0.502 143 T N -3.372 111.329 114.554 0.245 0.000 3.105 143 T HA 0.537 4.885 4.350 -0.003 0.000 0.253 143 T C 0.176 175.204 174.700 0.546 0.000 1.047 143 T CA 0.229 62.505 62.100 0.295 0.000 0.944 143 T CB 0.341 69.294 68.868 0.141 0.000 1.016 143 T HN 0.984 nan 8.240 nan 0.000 0.544 144 F N 1.978 122.109 119.950 0.301 0.000 2.659 144 F HA 0.671 5.196 4.527 -0.004 0.000 0.342 144 F C -1.696 174.059 175.800 -0.075 0.000 1.168 144 F CA -2.705 55.371 58.000 0.126 0.000 1.003 144 F CB 1.495 40.510 39.000 0.025 0.000 1.267 144 F HN 0.035 nan 8.300 nan 0.000 0.463 145 L N 7.156 128.061 121.223 -0.531 0.000 2.296 145 L HA 0.760 5.098 4.340 -0.003 0.000 0.286 145 L C -1.550 174.979 176.870 -0.568 0.000 1.023 145 L CA -0.622 53.757 54.840 -0.769 0.000 0.812 145 L CB 1.621 42.818 42.059 -1.437 0.000 1.223 145 L HN 0.329 nan 8.230 nan 0.000 0.421 146 V N 6.008 125.678 119.914 -0.408 0.000 2.398 146 V HA 0.553 4.671 4.120 -0.003 0.000 0.286 146 V C -0.557 175.499 176.094 -0.063 0.000 1.026 146 V CA -0.525 61.673 62.300 -0.171 0.000 0.868 146 V CB 1.831 33.631 31.823 -0.038 0.000 0.982 146 V HN 0.558 nan 8.190 nan 0.000 0.443 147 V N 4.796 124.641 119.914 -0.114 0.000 2.409 147 V HA 0.429 4.547 4.120 -0.003 0.000 0.290 147 V C -0.312 175.608 176.094 -0.289 0.000 1.017 147 V CA -0.845 61.147 62.300 -0.515 0.000 0.841 147 V CB 1.727 33.100 31.823 -0.750 0.000 1.003 147 V HN 0.896 nan 8.190 nan 0.000 0.426 148 E N 4.557 124.573 120.200 -0.306 0.000 2.343 148 E HA 0.665 5.013 4.350 -0.003 0.000 0.269 148 E C -0.589 175.822 176.600 -0.315 0.000 1.047 148 E CA -0.136 55.985 56.400 -0.465 0.000 0.874 148 E CB 1.064 30.570 29.700 -0.323 0.000 1.033 148 E HN 0.575 nan 8.360 nan 0.000 0.409 149 F N -1.340 118.381 119.950 -0.382 0.000 2.629 149 F HA 0.712 5.237 4.527 -0.004 0.000 0.316 149 F C 0.294 175.966 175.800 -0.212 0.000 1.081 149 F CA -0.773 57.089 58.000 -0.230 0.000 0.954 149 F CB 1.323 40.229 39.000 -0.156 0.000 1.337 149 F HN 0.248 nan 8.300 nan 0.000 0.474 150 T N -0.984 113.657 114.554 0.145 0.000 3.388 150 T HA 0.147 4.495 4.350 -0.003 0.000 0.254 150 T C 0.563 175.328 174.700 0.109 0.000 1.002 150 T CA 0.988 63.089 62.100 0.002 0.000 1.164 150 T CB 0.027 68.839 68.868 -0.092 0.000 1.184 150 T HN 0.938 nan 8.240 nan 0.000 0.399 151 T N 1.118 115.728 114.554 0.092 0.000 2.824 151 T HA 0.459 4.807 4.350 -0.003 0.000 0.277 151 T C 1.284 176.020 174.700 0.060 0.000 0.975 151 T CA -0.565 61.575 62.100 0.066 0.000 0.966 151 T CB 0.652 69.588 68.868 0.113 0.000 1.054 151 T HN 0.035 nan 8.240 nan 0.000 0.533 152 L N 1.010 122.241 121.223 0.014 0.000 2.093 152 L HA 0.154 4.492 4.340 -0.003 0.000 0.208 152 L C 2.705 179.471 176.870 -0.173 0.000 1.085 152 L CA 2.231 57.000 54.840 -0.117 0.000 0.755 152 L CB -1.499 40.484 42.059 -0.126 0.000 0.904 152 L HN 0.893 nan 8.230 nan 0.000 0.435 153 A N -0.479 122.310 122.820 -0.052 0.000 1.877 153 A HA -0.227 4.091 4.320 -0.003 0.000 0.216 153 A C 1.988 179.621 177.584 0.081 0.000 1.186 153 A CA 1.913 53.962 52.037 0.019 0.000 0.620 153 A CB -0.923 18.252 19.000 0.293 0.000 0.822 153 A HN 0.546 nan 8.150 nan 0.000 0.443 154 D N -1.420 119.027 120.400 0.078 0.000 2.103 154 D HA -0.206 4.432 4.640 -0.003 0.000 0.190 154 D C 1.734 178.014 176.300 -0.032 0.000 0.997 154 D CA 1.884 55.925 54.000 0.069 0.000 0.833 154 D CB -0.732 40.143 40.800 0.126 0.000 0.961 154 D HN 0.610 nan 8.370 nan 0.000 0.447 155 Y N 1.618 121.731 120.300 -0.312 0.000 2.053 155 Y HA -0.252 4.296 4.550 -0.003 0.000 0.277 155 Y C 2.333 177.982 175.900 -0.418 0.000 1.159 155 Y CA 1.617 59.342 58.100 -0.624 0.000 1.125 155 Y CB -0.562 37.308 38.460 -0.984 0.000 0.969 155 Y HN -0.072 nan 8.280 nan 0.000 0.492 156 L N -0.716 120.303 121.223 -0.340 0.000 2.042 156 L HA -0.308 4.030 4.340 -0.003 0.000 0.210 156 L C 2.629 179.252 176.870 -0.411 0.000 1.076 156 L CA 1.698 56.280 54.840 -0.431 0.000 0.749 156 L CB -0.936 40.838 42.059 -0.474 0.000 0.893 156 L HN 0.405 nan 8.230 nan 0.000 0.432 157 H N -0.059 118.858 119.070 -0.255 0.000 2.357 157 H HA -0.062 4.492 4.556 -0.004 0.000 0.301 157 H C 2.374 177.565 175.328 -0.227 0.000 1.082 157 H CA 1.443 57.383 56.048 -0.179 0.000 1.342 157 H CB 0.051 29.765 29.762 -0.080 0.000 1.389 157 H HN 0.325 nan 8.280 nan 0.000 0.511 158 L N 0.335 121.459 121.223 -0.164 0.000 2.291 158 L HA -0.126 4.212 4.340 -0.003 0.000 0.214 158 L C 2.472 179.153 176.870 -0.315 0.000 1.120 158 L CA 0.119 54.819 54.840 -0.233 0.000 0.799 158 L CB -0.128 41.760 42.059 -0.285 0.000 0.925 158 L HN 0.122 nan 8.230 nan 0.000 0.446 159 L N -0.285 120.658 121.223 -0.468 0.000 2.072 159 L HA -0.176 4.162 4.340 -0.003 0.000 0.205 159 L C 2.516 179.227 176.870 -0.264 0.000 1.079 159 L CA 1.632 56.200 54.840 -0.453 0.000 0.752 159 L CB -0.501 41.093 42.059 -0.775 0.000 0.906 159 L HN 0.232 nan 8.230 nan 0.000 0.436 160 Q N -0.719 118.895 119.800 -0.311 0.000 2.084 160 Q HA -0.202 4.136 4.340 -0.003 0.000 0.202 160 Q C 2.150 177.913 176.000 -0.395 0.000 0.978 160 Q CA 1.736 57.304 55.803 -0.393 0.000 0.844 160 Q CB -0.193 28.270 28.738 -0.459 0.000 0.898 160 Q HN 0.645 nan 8.270 nan 0.000 0.426 161 A N 0.671 123.328 122.820 -0.272 0.000 1.908 161 A HA -0.155 4.163 4.320 -0.003 0.000 0.218 161 A C 2.234 179.753 177.584 -0.108 0.000 1.181 161 A CA 1.760 53.688 52.037 -0.182 0.000 0.627 161 A CB -0.903 18.045 19.000 -0.087 0.000 0.818 161 A HN 0.549 nan 8.150 nan 0.000 0.445 162 A N -0.377 122.387 122.820 -0.094 0.000 1.930 162 A HA 0.240 4.558 4.320 -0.003 0.000 0.217 162 A C 2.468 180.097 177.584 0.075 0.000 1.175 162 A CA 1.847 53.867 52.037 -0.029 0.000 0.627 162 A CB -0.870 18.089 19.000 -0.068 0.000 0.815 162 A HN 0.984 nan 8.150 nan 0.000 0.443 163 A N -0.400 122.501 122.820 0.136 0.000 1.873 163 A HA -0.193 4.125 4.320 -0.003 0.000 0.215 163 A C 2.103 179.833 177.584 0.243 0.000 1.186 163 A CA 1.591 53.832 52.037 0.340 0.000 0.616 163 A CB -0.602 18.555 19.000 0.261 0.000 0.823 163 A HN 0.627 nan 8.150 nan 0.000 0.442 164 Q N -0.526 119.304 119.800 0.049 0.000 2.170 164 Q HA -0.063 4.275 4.340 -0.003 0.000 0.203 164 Q C 2.302 178.355 176.000 0.089 0.000 0.976 164 Q CA 1.256 57.094 55.803 0.059 0.000 0.858 164 Q CB -0.386 28.253 28.738 -0.167 0.000 0.907 164 Q HN 0.683 nan 8.270 nan 0.000 0.433 165 A N 0.324 123.183 122.820 0.066 0.000 1.969 165 A HA -0.117 4.201 4.320 -0.003 0.000 0.218 165 A C 1.759 179.403 177.584 0.099 0.000 1.169 165 A CA 1.093 53.178 52.037 0.081 0.000 0.635 165 A CB -0.076 18.971 19.000 0.079 0.000 0.810 165 A HN 0.222 nan 8.150 nan 0.000 0.445 166 L N -0.204 121.093 121.223 0.123 0.000 2.477 166 L HA 0.099 4.437 4.340 -0.003 0.000 0.220 166 L C 1.880 178.862 176.870 0.186 0.000 1.106 166 L CA 1.044 55.955 54.840 0.117 0.000 0.851 166 L CB -1.091 40.982 42.059 0.023 0.000 0.994 166 L HN 0.492 nan 8.230 nan 0.000 0.462 167 N N 1.009 119.844 118.700 0.226 0.000 2.060 167 N HA -0.182 4.556 4.740 -0.003 0.000 0.195 167 N C -0.863 174.743 175.510 0.160 0.000 1.028 167 N CA 1.913 55.096 53.050 0.222 0.000 0.861 167 N CB -0.883 37.742 38.487 0.231 0.000 1.029 167 N HN 0.138 nan 8.380 nan 0.000 0.428 168 P HA -0.080 nan 4.420 nan 0.000 0.223 168 P C 0.810 178.157 177.300 0.079 0.000 1.144 168 P CA 0.843 63.997 63.100 0.090 0.000 0.783 168 P CB -0.025 31.718 31.700 0.071 0.000 0.771 169 L N -2.661 118.618 121.223 0.093 0.000 2.599 169 L HA 0.120 4.458 4.340 -0.003 0.000 0.230 169 L C 1.718 178.654 176.870 0.109 0.000 1.141 169 L CA 0.474 55.361 54.840 0.079 0.000 0.877 169 L CB -1.342 40.759 42.059 0.071 0.000 1.009 169 L HN 0.129 nan 8.230 nan 0.000 0.447 170 G N 1.642 110.524 108.800 0.136 0.000 2.611 170 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.301 170 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.301 170 G C -1.726 173.316 174.900 0.237 0.000 1.233 170 G CA 0.308 45.499 45.100 0.152 0.000 0.993 170 G HN 0.236 nan 8.290 nan 0.000 0.553 171 P HA 0.219 nan 4.420 nan 0.000 0.237 171 P C 1.592 179.165 177.300 0.454 0.000 1.178 171 P CA 1.426 64.768 63.100 0.402 0.000 0.766 171 P CB 0.188 31.956 31.700 0.113 0.000 0.876 172 S N -0.942 114.908 115.700 0.250 0.000 2.561 172 S HA 0.201 4.668 4.470 -0.003 0.000 0.225 172 S C 1.017 175.802 174.600 0.308 0.000 0.977 172 S CA 0.030 58.328 58.200 0.164 0.000 0.926 172 S CB -0.431 62.778 63.200 0.014 0.000 0.769 172 S HN 0.125 nan 8.310 nan 0.000 0.533 173 A N 1.507 124.527 122.820 0.334 0.000 2.301 173 A HA 0.732 5.050 4.320 -0.003 0.000 0.312 173 A C -0.337 177.408 177.584 0.269 0.000 1.182 173 A CA -0.425 51.753 52.037 0.234 0.000 0.826 173 A CB 0.511 19.620 19.000 0.182 0.000 1.134 173 A HN 0.440 nan 8.150 nan 0.000 0.501 174 M N 2.070 121.715 119.600 0.076 0.000 2.535 174 M HA 0.716 5.194 4.480 -0.003 0.000 0.314 174 M C -2.076 174.157 176.300 -0.110 0.000 1.153 174 M CA -0.529 54.784 55.300 0.021 0.000 0.924 174 M CB 1.422 33.962 32.600 -0.100 0.000 1.710 174 M HN 0.581 nan 8.290 nan 0.000 0.451 175 F N 3.516 123.428 119.950 -0.062 0.000 2.427 175 F HA 0.337 4.862 4.527 -0.004 0.000 0.348 175 F C -1.118 174.654 175.800 -0.046 0.000 1.125 175 F CA -0.480 57.490 58.000 -0.049 0.000 0.989 175 F CB 1.057 40.023 39.000 -0.056 0.000 1.165 175 F HN 0.418 nan 8.300 nan 0.000 0.442 176 Y N 5.262 125.539 120.300 -0.038 0.000 2.854 176 Y HA 0.517 5.065 4.550 -0.003 0.000 0.330 176 Y C -0.802 175.111 175.900 0.022 0.000 1.037 176 Y CA -0.913 57.179 58.100 -0.012 0.000 1.263 176 Y CB 0.436 38.900 38.460 0.006 0.000 1.120 176 Y HN 0.433 nan 8.280 nan 0.000 0.532 177 L N 5.978 127.133 121.223 -0.113 0.000 2.356 177 L HA 0.345 4.683 4.340 -0.003 0.000 0.282 177 L C 0.987 177.772 176.870 -0.141 0.000 1.132 177 L CA -0.008 54.785 54.840 -0.078 0.000 0.923 177 L CB 0.411 42.422 42.059 -0.080 0.000 1.278 177 L HN 0.778 nan 8.230 nan 0.000 0.436 178 A N 2.205 124.956 122.820 -0.115 0.000 2.303 178 A HA 0.491 4.809 4.320 -0.003 0.000 0.217 178 A C 1.253 178.797 177.584 -0.068 0.000 1.205 178 A CA 0.186 52.147 52.037 -0.127 0.000 0.875 178 A CB 0.198 19.038 19.000 -0.266 0.000 0.910 178 A HN 0.619 nan 8.150 nan 0.000 0.501 179 A N 0.239 123.030 122.820 -0.049 0.000 2.445 179 A HA 0.550 4.868 4.320 -0.003 0.000 0.242 179 A C 0.604 178.101 177.584 -0.145 0.000 1.075 179 A CA 0.362 52.352 52.037 -0.078 0.000 0.777 179 A CB -0.008 18.941 19.000 -0.086 0.000 1.013 179 A HN 1.260 nan 8.150 nan 0.000 0.493 180 A N 2.450 125.180 122.820 -0.151 0.000 2.366 180 A HA 0.534 4.852 4.320 -0.003 0.000 0.322 180 A C -0.178 177.268 177.584 -0.231 0.000 1.397 180 A CA -0.393 51.554 52.037 -0.151 0.000 0.984 180 A CB -0.291 18.645 19.000 -0.107 0.000 1.149 180 A HN 0.869 nan 8.150 nan 0.000 0.540 181 V N 2.940 122.673 119.914 -0.302 0.000 2.465 181 V HA 0.178 4.296 4.120 -0.003 0.000 0.279 181 V C 0.810 176.748 176.094 -0.260 0.000 1.045 181 V CA -0.421 61.633 62.300 -0.411 0.000 0.938 181 V CB 1.243 32.779 31.823 -0.478 0.000 0.986 181 V HN 0.875 nan 8.190 nan 0.000 0.467 182 S N 3.450 119.019 115.700 -0.219 0.000 2.558 182 S HA -0.009 4.459 4.470 -0.003 0.000 0.293 182 S C 0.738 175.219 174.600 -0.199 0.000 1.292 182 S CA -0.245 57.881 58.200 -0.124 0.000 1.063 182 S CB 0.384 63.568 63.200 -0.026 0.000 0.831 182 S HN 0.818 nan 8.310 nan 0.000 0.499 183 D N 0.684 120.892 120.400 -0.320 0.000 2.305 183 D HA 0.205 4.843 4.640 -0.003 0.000 0.206 183 D C -0.152 175.702 176.300 -0.743 0.000 0.974 183 D CA 0.821 54.432 54.000 -0.647 0.000 0.871 183 D CB 0.169 40.309 40.800 -1.101 0.000 0.947 183 D HN 0.423 nan 8.370 nan 0.000 0.516 184 F N -0.684 119.335 119.950 0.114 0.000 2.620 184 F HA 0.487 5.013 4.527 -0.002 0.000 0.320 184 F C 0.037 176.036 175.800 0.332 0.000 1.069 184 F CA -1.463 56.663 58.000 0.210 0.000 0.953 184 F CB 1.304 40.389 39.000 0.142 0.000 1.322 184 F HN -0.169 nan 8.300 nan 0.000 0.479 185 Y N -2.335 118.144 120.300 0.299 0.000 2.953 185 Y HA 0.835 5.383 4.550 -0.003 0.000 0.321 185 Y C -2.320 173.680 175.900 0.166 0.000 1.514 185 Y CA -1.536 56.701 58.100 0.228 0.000 1.091 185 Y CB 1.402 40.022 38.460 0.266 0.000 1.700 185 Y HN 0.298 nan 8.280 nan 0.000 0.436 186 V N 1.792 121.583 119.914 -0.205 0.000 2.524 186 V HA 0.400 4.518 4.120 -0.003 0.000 0.297 186 V C -2.648 173.210 176.094 -0.394 0.000 1.035 186 V CA -1.757 60.333 62.300 -0.349 0.000 0.867 186 V CB 1.428 33.195 31.823 -0.094 0.000 1.004 186 V HN 0.558 nan 8.190 nan 0.000 0.426 187 P HA 0.130 nan 4.420 nan 0.000 0.265 187 P C 1.053 178.281 177.300 -0.121 0.000 1.187 187 P CA 0.336 63.254 63.100 -0.305 0.000 0.766 187 P CB 0.750 32.289 31.700 -0.268 0.000 0.820 188 V N 1.543 121.422 119.914 -0.058 0.000 2.546 188 V HA -0.326 3.792 4.120 -0.003 0.000 0.254 188 V C 2.249 178.325 176.094 -0.031 0.000 1.076 188 V CA 2.995 65.285 62.300 -0.017 0.000 1.087 188 V CB -1.775 30.047 31.823 -0.002 0.000 0.674 188 V HN 0.646 nan 8.190 nan 0.000 0.470 189 S N 0.247 115.917 115.700 -0.050 0.000 2.341 189 S HA 0.179 4.647 4.470 -0.003 0.000 0.216 189 S C 1.951 176.520 174.600 -0.052 0.000 1.034 189 S CA 1.310 59.484 58.200 -0.043 0.000 0.964 189 S CB -0.443 62.733 63.200 -0.041 0.000 0.882 189 S HN 1.090 nan 8.310 nan 0.000 0.469 190 E N 0.121 120.275 120.200 -0.078 0.000 2.381 190 E HA 0.524 4.872 4.350 -0.003 0.000 0.198 190 E C 0.398 176.954 176.600 -0.075 0.000 1.204 190 E CA 0.810 57.161 56.400 -0.081 0.000 0.998 190 E CB -1.687 27.945 29.700 -0.112 0.000 1.080 190 E HN 1.052 nan 8.360 nan 0.000 0.481 204 Q N -1.084 118.702 119.800 -0.024 0.000 2.743 204 Q HA 0.835 5.173 4.340 -0.003 0.000 0.219 204 Q C -0.882 175.098 176.000 -0.033 0.000 0.779 204 Q CA 0.815 56.601 55.803 -0.029 0.000 1.089 204 Q CB -0.052 28.670 28.738 -0.027 0.000 1.603 204 Q HN 2.751 nan 8.270 nan 0.000 0.511 205 I N 0.296 120.844 120.570 -0.036 0.000 2.437 205 I HA 0.991 5.159 4.170 -0.003 0.000 0.298 205 I C 0.538 176.624 176.117 -0.053 0.000 0.984 205 I CA -0.313 60.963 61.300 -0.040 0.000 1.214 205 I CB 1.763 39.744 38.000 -0.032 0.000 1.365 205 I HN 0.819 nan 8.210 nan 0.000 0.469 206 T N 6.505 121.027 114.554 -0.055 0.000 2.797 206 T HA 0.744 5.091 4.350 -0.003 0.000 0.279 206 T C -0.554 174.105 174.700 -0.068 0.000 0.991 206 T CA -0.310 61.749 62.100 -0.067 0.000 0.979 206 T CB 0.309 69.144 68.868 -0.056 0.000 0.943 206 T HN 0.652 nan 8.240 nan 0.000 0.444 207 M N 3.918 123.468 119.600 -0.084 0.000 2.243 207 M HA 0.492 4.970 4.480 -0.003 0.000 0.324 207 M C 0.253 176.569 176.300 0.025 0.000 1.031 207 M CA -1.053 54.226 55.300 -0.035 0.000 0.949 207 M CB 1.666 34.266 32.600 0.001 0.000 1.615 207 M HN 0.638 nan 8.290 nan 0.000 0.430 208 K N 1.627 122.049 120.400 0.037 0.000 2.202 208 K HA 0.810 5.128 4.320 -0.003 0.000 0.264 208 K C 0.046 176.872 176.600 0.378 0.000 1.010 208 K CA -0.228 56.131 56.287 0.120 0.000 0.940 208 K CB 0.306 32.796 32.500 -0.018 0.000 0.983 208 K HN 0.787 nan 8.250 nan 0.000 0.475 209 M N 1.373 121.196 119.600 0.372 0.000 2.245 209 M HA 0.438 4.916 4.480 -0.003 0.000 0.344 209 M C 0.462 176.986 176.300 0.373 0.000 1.170 209 M CA -0.347 55.178 55.300 0.374 0.000 1.135 209 M CB -0.056 32.685 32.600 0.234 0.000 1.574 209 M HN 0.600 nan 8.290 nan 0.000 0.452 210 V N 6.097 126.126 119.914 0.192 0.000 2.485 210 V HA 0.177 4.295 4.120 -0.003 0.000 0.287 210 V C -1.801 174.296 176.094 0.004 0.000 1.022 210 V CA -0.918 61.364 62.300 -0.030 0.000 1.067 210 V CB 0.516 32.243 31.823 -0.160 0.000 0.967 210 V HN 1.013 nan 8.190 nan 0.000 0.479 211 P HA -0.071 nan 4.420 nan 0.000 0.255 211 P C 0.745 178.054 177.300 0.015 0.000 1.151 211 P CA 0.284 63.418 63.100 0.057 0.000 0.767 211 P CB 0.288 32.035 31.700 0.079 0.000 0.736 212 K N 3.368 123.777 120.400 0.015 0.000 2.211 212 K HA -0.134 4.184 4.320 -0.003 0.000 0.204 212 K C 2.083 178.675 176.600 -0.013 0.000 1.047 212 K CA 1.386 57.668 56.287 -0.008 0.000 0.935 212 K CB -1.202 31.295 32.500 -0.005 0.000 0.728 212 K HN 0.397 nan 8.250 nan 0.000 0.452 213 L N 0.636 121.860 121.223 0.002 0.000 2.263 213 L HA -0.084 4.254 4.340 -0.003 0.000 0.216 213 L C 2.426 179.293 176.870 -0.006 0.000 1.111 213 L CA 1.657 56.496 54.840 -0.001 0.000 0.773 213 L CB -1.519 40.550 42.059 0.015 0.000 0.906 213 L HN 0.150 nan 8.230 nan 0.000 0.439 214 L N -0.895 120.324 121.223 -0.008 0.000 2.395 214 L HA -0.097 4.241 4.340 -0.003 0.000 0.218 214 L C 2.905 179.756 176.870 -0.031 0.000 1.130 214 L CA 0.831 55.658 54.840 -0.022 0.000 0.826 214 L CB -0.599 41.429 42.059 -0.050 0.000 0.941 214 L HN 0.478 nan 8.230 nan 0.000 0.451 215 S N 0.620 116.297 115.700 -0.038 0.000 2.377 215 S HA -0.213 4.255 4.470 -0.003 0.000 0.224 215 S C 0.505 175.078 174.600 -0.045 0.000 1.042 215 S CA 2.097 60.270 58.200 -0.044 0.000 1.086 215 S CB -1.524 61.642 63.200 -0.056 0.000 0.995 215 S HN 0.417 nan 8.310 nan 0.000 0.428 216 P HA 0.691 nan 4.420 nan 0.000 0.253 216 P C 1.305 178.573 177.300 -0.053 0.000 1.459 216 P CA 0.947 64.001 63.100 -0.078 0.000 0.908 216 P CB -1.117 30.522 31.700 -0.102 0.000 1.470 217 L N -0.881 120.334 121.223 -0.013 0.000 2.034 217 L HA -0.205 4.133 4.340 -0.003 0.000 0.217 217 L C 2.674 179.605 176.870 0.102 0.000 1.077 217 L CA 3.154 58.033 54.840 0.066 0.000 0.769 217 L CB -1.943 40.143 42.059 0.045 0.000 0.890 217 L HN 0.236 nan 8.230 nan 0.000 0.435 218 V N -0.685 119.213 119.914 -0.026 0.000 2.261 218 V HA -0.330 3.788 4.120 -0.003 0.000 0.246 218 V C 2.696 178.665 176.094 -0.208 0.000 1.047 218 V CA 2.438 64.633 62.300 -0.175 0.000 1.015 218 V CB -0.715 30.862 31.823 -0.409 0.000 0.642 218 V HN 0.844 nan 8.190 nan 0.000 0.446 219 K N 0.505 120.797 120.400 -0.180 0.000 2.103 219 K HA -0.227 4.091 4.320 -0.003 0.000 0.207 219 K C 1.902 178.433 176.600 -0.115 0.000 1.048 219 K CA 2.061 58.263 56.287 -0.142 0.000 0.930 219 K CB -0.574 31.855 32.500 -0.118 0.000 0.716 219 K HN 0.665 nan 8.250 nan 0.000 0.444 220 D N -0.699 119.616 120.400 -0.142 0.000 2.218 220 D HA -0.167 4.471 4.640 -0.003 0.000 0.204 220 D C 1.481 177.536 176.300 -0.408 0.000 0.976 220 D CA 1.266 55.101 54.000 -0.275 0.000 0.853 220 D CB -0.569 40.031 40.800 -0.333 0.000 0.939 220 D HN 0.547 nan 8.370 nan 0.000 0.481 221 W N -0.570 120.699 121.300 -0.052 0.000 2.907 221 W HA 0.556 5.214 4.660 -0.004 0.000 0.271 221 W C 1.262 177.793 176.519 0.020 0.000 1.253 221 W CA 0.534 57.872 57.345 -0.011 0.000 1.501 221 W CB 1.021 30.479 29.460 -0.003 0.000 1.047 221 W HN 0.322 nan 8.180 nan 0.000 0.610 222 A N 0.167 123.083 122.820 0.160 0.000 3.216 222 A HA 0.381 4.699 4.320 -0.003 0.000 0.321 222 A C -2.035 175.591 177.584 0.070 0.000 1.042 222 A CA -0.924 51.208 52.037 0.158 0.000 0.838 222 A CB 0.127 19.278 19.000 0.252 0.000 1.136 222 A HN -0.132 nan 8.150 nan 0.000 0.483 223 P HA -0.146 nan 4.420 nan 0.000 0.219 223 P C 0.997 178.366 177.300 0.114 0.000 1.146 223 P CA 1.409 64.535 63.100 0.044 0.000 0.808 223 P CB 0.217 31.928 31.700 0.019 0.000 0.779 224 K N -1.443 119.056 120.400 0.165 0.000 2.358 224 K HA 0.305 4.623 4.320 -0.003 0.000 0.197 224 K C 0.766 177.609 176.600 0.405 0.000 1.025 224 K CA -0.319 56.114 56.287 0.242 0.000 1.104 224 K CB 0.316 32.917 32.500 0.168 0.000 0.855 224 K HN 0.052 nan 8.250 nan 0.000 0.531 225 A N 0.969 124.009 122.820 0.367 0.000 2.366 225 A HA 0.141 4.459 4.320 -0.003 0.000 0.249 225 A C -0.571 177.264 177.584 0.419 0.000 1.084 225 A CA -0.201 52.117 52.037 0.470 0.000 0.794 225 A CB 0.000 19.346 19.000 0.577 0.000 1.034 225 A HN 0.243 nan 8.150 nan 0.000 0.491 226 F N 2.466 122.495 119.950 0.131 0.000 2.439 226 F HA 0.430 4.955 4.527 -0.003 0.000 0.356 226 F C -0.157 175.582 175.800 -0.102 0.000 1.161 226 F CA -1.127 56.656 58.000 -0.361 0.000 1.151 226 F CB -0.172 38.551 39.000 -0.461 0.000 1.222 226 F HN 0.325 nan 8.300 nan 0.000 0.558 227 I N 7.667 128.091 120.570 -0.244 0.000 2.315 227 I HA 0.303 4.471 4.170 -0.003 0.000 0.291 227 I C -0.375 175.505 176.117 -0.394 0.000 1.006 227 I CA -0.402 60.780 61.300 -0.196 0.000 1.265 227 I CB 1.061 39.008 38.000 -0.087 0.000 1.387 227 I HN 0.341 nan 8.210 nan 0.000 0.475 228 I N 5.712 126.072 120.570 -0.349 0.000 2.447 228 I HA 0.266 4.434 4.170 -0.003 0.000 0.287 228 I C -0.147 175.732 176.117 -0.396 0.000 1.023 228 I CA -0.384 60.698 61.300 -0.363 0.000 1.083 228 I CB 1.988 39.863 38.000 -0.208 0.000 1.245 228 I HN 0.541 nan 8.210 nan 0.000 0.434 229 S N 5.421 120.843 115.700 -0.464 0.000 2.475 229 S HA 0.602 5.070 4.470 -0.003 0.000 0.298 229 S C -0.852 173.588 174.600 -0.267 0.000 1.119 229 S CA -0.625 57.334 58.200 -0.402 0.000 1.085 229 S CB 1.630 64.557 63.200 -0.454 0.000 1.028 229 S HN 0.463 nan 8.310 nan 0.000 0.489 230 F N 3.035 122.745 119.950 -0.399 0.000 2.411 230 F HA 0.485 5.009 4.527 -0.004 0.000 0.352 230 F C -0.130 175.538 175.800 -0.221 0.000 1.123 230 F CA -0.757 57.032 58.000 -0.351 0.000 1.044 230 F CB 0.995 39.675 39.000 -0.533 0.000 1.135 230 F HN 0.412 nan 8.300 nan 0.000 0.461 231 K N 8.094 128.210 120.400 -0.472 0.000 2.248 231 K HA 0.232 4.550 4.320 -0.003 0.000 0.281 231 K C 0.727 177.190 176.600 -0.228 0.000 1.054 231 K CA -0.256 55.874 56.287 -0.263 0.000 0.903 231 K CB 1.484 33.834 32.500 -0.251 0.000 1.077 231 K HN 0.855 nan 8.250 nan 0.000 0.474 232 L N 1.060 122.287 121.223 0.007 0.000 2.275 232 L HA -0.106 4.232 4.340 -0.003 0.000 0.215 232 L C 0.343 177.221 176.870 0.013 0.000 1.119 232 L CA 0.879 55.778 54.840 0.098 0.000 0.790 232 L CB -0.218 41.881 42.059 0.068 0.000 0.919 232 L HN 0.522 nan 8.230 nan 0.000 0.443 233 E N -0.010 120.164 120.200 -0.043 0.000 2.418 233 E HA -0.043 4.305 4.350 -0.003 0.000 0.261 233 E C 1.168 177.720 176.600 -0.079 0.000 1.070 233 E CA 0.768 57.139 56.400 -0.048 0.000 0.931 233 E CB 0.521 30.189 29.700 -0.053 0.000 0.954 233 E HN 0.117 nan 8.360 nan 0.000 0.439 234 T N -3.106 111.408 114.554 -0.067 0.000 3.003 234 T HA 0.163 4.511 4.350 -0.003 0.000 0.261 234 T C 0.557 175.192 174.700 -0.108 0.000 1.003 234 T CA 0.157 62.196 62.100 -0.102 0.000 0.917 234 T CB -0.415 68.406 68.868 -0.079 0.000 1.084 234 T HN 0.445 nan 8.240 nan 0.000 0.522 235 D N 3.008 123.365 120.400 -0.071 0.000 2.358 235 D HA 0.398 5.036 4.640 -0.003 0.000 0.258 235 D C -1.288 174.978 176.300 -0.057 0.000 1.223 235 D CA -1.588 52.380 54.000 -0.055 0.000 0.886 235 D CB 0.074 40.856 40.800 -0.030 0.000 1.120 235 D HN 0.121 nan 8.370 nan 0.000 0.482 236 P HA -0.253 nan 4.420 nan 0.000 0.214 236 P C 2.057 179.356 177.300 -0.001 0.000 1.172 236 P CA 2.570 65.659 63.100 -0.018 0.000 0.925 236 P CB 0.223 31.937 31.700 0.023 0.000 0.793 237 A N -0.636 122.185 122.820 0.002 0.000 1.865 237 A HA -0.227 4.091 4.320 -0.003 0.000 0.217 237 A C 2.604 180.183 177.584 -0.008 0.000 1.191 237 A CA 3.044 55.083 52.037 0.003 0.000 0.623 237 A CB -2.035 16.967 19.000 0.004 0.000 0.826 237 A HN 0.163 nan 8.150 nan 0.000 0.444 238 I N -0.565 119.996 120.570 -0.015 0.000 2.208 238 I HA 0.084 4.251 4.170 -0.003 0.000 0.245 238 I C 2.797 178.894 176.117 -0.033 0.000 1.097 238 I CA 2.717 64.004 61.300 -0.020 0.000 1.363 238 I CB -1.817 36.171 38.000 -0.020 0.000 1.051 238 I HN 0.548 nan 8.210 nan 0.000 0.413 239 V N 0.323 120.209 119.914 -0.046 0.000 2.379 239 V HA 0.048 4.166 4.120 -0.003 0.000 0.245 239 V C 2.897 178.960 176.094 -0.050 0.000 1.044 239 V CA 3.528 65.788 62.300 -0.067 0.000 1.036 239 V CB -1.166 30.596 31.823 -0.101 0.000 0.664 239 V HN 0.990 nan 8.190 nan 0.000 0.453 240 I N 1.183 121.738 120.570 -0.026 0.000 2.151 240 I HA -0.283 3.885 4.170 -0.003 0.000 0.243 240 I C 2.474 178.582 176.117 -0.015 0.000 1.080 240 I CA 3.551 64.845 61.300 -0.010 0.000 1.339 240 I CB -2.196 35.810 38.000 0.010 0.000 1.039 240 I HN 0.736 nan 8.210 nan 0.000 0.409 241 N N -0.230 118.461 118.700 -0.015 0.000 2.171 241 N HA -0.191 4.547 4.740 -0.003 0.000 0.184 241 N C 2.289 177.786 175.510 -0.021 0.000 1.021 241 N CA 1.319 54.361 53.050 -0.014 0.000 0.854 241 N CB -0.678 37.803 38.487 -0.010 0.000 0.994 241 N HN 0.785 nan 8.380 nan 0.000 0.426 242 R N -0.018 120.465 120.500 -0.029 0.000 2.152 242 R HA 0.026 4.364 4.340 -0.003 0.000 0.232 242 R C 2.452 178.728 176.300 -0.039 0.000 1.117 242 R CA 1.351 57.429 56.100 -0.036 0.000 0.981 242 R CB -0.282 29.990 30.300 -0.046 0.000 0.870 242 R HN 0.513 nan 8.270 nan 0.000 0.451 243 A N 0.788 123.582 122.820 -0.044 0.000 1.854 243 A HA -0.111 4.207 4.320 -0.003 0.000 0.214 243 A C 2.402 179.971 177.584 -0.025 0.000 1.192 243 A CA 1.597 53.608 52.037 -0.045 0.000 0.611 243 A CB -0.830 18.138 19.000 -0.053 0.000 0.832 243 A HN 0.471 nan 8.150 nan 0.000 0.442 244 R N -0.705 119.784 120.500 -0.019 0.000 2.357 244 R HA 0.164 4.502 4.340 -0.003 0.000 0.202 244 R C 1.961 178.252 176.300 -0.016 0.000 1.047 244 R CA 2.137 58.229 56.100 -0.013 0.000 1.034 244 R CB -1.792 28.503 30.300 -0.009 0.000 0.875 244 R HN 0.778 nan 8.270 nan 0.000 0.473 245 K N -0.926 119.462 120.400 -0.020 0.000 2.262 245 K HA 0.543 4.861 4.320 -0.003 0.000 0.200 245 K C 2.509 179.088 176.600 -0.034 0.000 1.058 245 K CA 0.859 57.130 56.287 -0.026 0.000 0.974 245 K CB -0.688 31.796 32.500 -0.026 0.000 0.910 245 K HN 0.619 nan 8.250 nan 0.000 0.484 246 A N 0.691 123.501 122.820 -0.017 0.000 2.178 246 A HA 0.158 4.476 4.320 -0.003 0.000 0.218 246 A C 2.224 179.790 177.584 -0.031 0.000 1.157 246 A CA 1.192 53.230 52.037 0.003 0.000 0.689 246 A CB -0.519 18.552 19.000 0.118 0.000 0.787 246 A HN 0.420 nan 8.150 nan 0.000 0.465 247 L N -1.642 119.567 121.223 -0.023 0.000 2.187 247 L HA 0.065 4.403 4.340 -0.003 0.000 0.197 247 L C 3.120 179.963 176.870 -0.046 0.000 1.090 247 L CA 0.990 55.816 54.840 -0.023 0.000 0.781 247 L CB -0.943 41.114 42.059 -0.003 0.000 0.956 247 L HN 0.481 nan 8.230 nan 0.000 0.463 248 E N 1.105 121.283 120.200 -0.036 0.000 2.012 248 E HA -0.239 4.109 4.350 -0.003 0.000 0.197 248 E C 1.874 178.441 176.600 -0.057 0.000 1.007 248 E CA 2.119 58.498 56.400 -0.035 0.000 0.816 248 E CB -1.028 28.656 29.700 -0.026 0.000 0.762 248 E HN 0.466 nan 8.360 nan 0.000 0.451 249 I N -0.084 120.446 120.570 -0.067 0.000 2.133 249 I HA -0.123 4.045 4.170 -0.003 0.000 0.238 249 I C 3.107 179.145 176.117 -0.131 0.000 1.074 249 I CA 2.192 63.442 61.300 -0.083 0.000 1.342 249 I CB -0.797 37.161 38.000 -0.071 0.000 1.053 249 I HN 0.525 nan 8.210 nan 0.000 0.404 250 Y N 0.219 120.400 120.300 -0.198 0.000 2.509 250 Y HA 0.120 4.668 4.550 -0.003 0.000 0.293 250 Y C 2.047 177.709 175.900 -0.396 0.000 1.133 250 Y CA 1.511 59.399 58.100 -0.354 0.000 1.283 250 Y CB -1.388 36.727 38.460 -0.575 0.000 1.001 250 Y HN 0.505 nan 8.280 nan 0.000 0.555 251 Q N 0.154 119.803 119.800 -0.253 0.000 2.487 251 Q HA -0.209 4.129 4.340 -0.003 0.000 0.279 251 Q C -0.103 175.818 176.000 -0.132 0.000 1.228 251 Q CA 1.112 56.824 55.803 -0.151 0.000 0.873 251 Q CB -3.353 25.322 28.738 -0.105 0.000 1.260 251 Q HN 1.000 nan 8.270 nan 0.000 0.471 252 H N -0.319 118.704 119.070 -0.078 0.000 2.607 252 H HA 0.386 4.939 4.556 -0.004 0.000 0.367 252 H C 1.363 176.620 175.328 -0.119 0.000 1.181 252 H CA 0.087 56.062 56.048 -0.120 0.000 1.402 252 H CB 1.338 31.018 29.762 -0.136 0.000 1.474 252 H HN 0.510 nan 8.280 nan 0.000 0.596 253 Q N 0.471 120.235 119.800 -0.060 0.000 2.163 253 Q HA 0.143 4.481 4.340 -0.003 0.000 0.198 253 Q C -0.035 175.896 176.000 -0.115 0.000 0.954 253 Q CA 0.639 56.377 55.803 -0.108 0.000 0.851 253 Q CB 0.693 29.255 28.738 -0.294 0.000 0.928 253 Q HN 0.301 nan 8.270 nan 0.000 0.459 254 V N -0.569 119.220 119.914 -0.208 0.000 2.971 254 V HA 0.528 4.646 4.120 -0.003 0.000 0.309 254 V C -1.094 174.917 176.094 -0.139 0.000 1.130 254 V CA -0.990 61.217 62.300 -0.155 0.000 0.964 254 V CB 2.636 34.325 31.823 -0.223 0.000 1.029 254 V HN -0.245 nan 8.190 nan 0.000 0.427 255 V N 3.337 123.194 119.914 -0.095 0.000 2.531 255 V HA 0.657 4.775 4.120 -0.003 0.000 0.301 255 V C -0.652 175.363 176.094 -0.132 0.000 1.034 255 V CA -0.495 61.732 62.300 -0.122 0.000 0.865 255 V CB 2.050 33.822 31.823 -0.086 0.000 0.995 255 V HN 0.625 nan 8.190 nan 0.000 0.424 256 V N 3.140 122.927 119.914 -0.212 0.000 2.769 256 V HA 1.006 5.123 4.120 -0.003 0.000 0.312 256 V C -0.023 175.692 176.094 -0.631 0.000 1.061 256 V CA -0.387 61.763 62.300 -0.250 0.000 0.931 256 V CB 1.910 33.704 31.823 -0.049 0.000 1.010 256 V HN 1.115 nan 8.190 nan 0.000 0.433 257 A N 3.236 125.736 122.820 -0.533 0.000 2.594 257 A HA 0.692 5.010 4.320 -0.003 0.000 0.296 257 A C -1.123 176.252 177.584 -0.348 0.000 1.061 257 A CA -0.789 50.836 52.037 -0.687 0.000 0.689 257 A CB 1.224 19.962 19.000 -0.437 0.000 1.280 257 A HN 0.821 nan 8.150 nan 0.000 0.406 258 N N 1.176 119.717 118.700 -0.265 0.000 2.444 258 N HA 0.542 5.280 4.740 -0.003 0.000 0.271 258 N C -0.185 175.179 175.510 -0.242 0.000 1.069 258 N CA -0.182 52.793 53.050 -0.125 0.000 0.965 258 N CB 0.809 39.305 38.487 0.016 0.000 1.092 258 N HN 0.534 nan 8.380 nan 0.000 0.476 266 F N 0.277 120.231 119.950 0.005 0.000 2.741 266 F HA 0.866 5.392 4.527 -0.003 0.000 0.313 266 F C -1.231 174.569 175.800 0.001 0.000 1.153 266 F CA -1.391 56.611 58.000 0.004 0.000 0.931 266 F CB 0.619 39.619 39.000 -0.000 0.000 1.335 266 F HN 0.406 nan 8.300 nan 0.000 0.460 267 V N 2.270 122.379 119.914 0.324 0.000 2.547 267 V HA 0.595 4.713 4.120 -0.003 0.000 0.299 267 V C -0.918 175.359 176.094 0.306 0.000 1.040 267 V CA -0.689 61.724 62.300 0.188 0.000 0.913 267 V CB 1.594 33.495 31.823 0.130 0.000 0.992 267 V HN 0.801 nan 8.190 nan 0.000 0.449 268 L N 5.930 127.259 121.223 0.177 0.000 2.313 268 L HA 0.653 4.990 4.340 -0.003 0.000 0.283 268 L C -0.695 176.200 176.870 0.042 0.000 1.013 268 L CA 0.223 55.157 54.840 0.157 0.000 0.816 268 L CB 1.073 43.221 42.059 0.147 0.000 1.236 268 L HN 0.539 nan 8.230 nan 0.000 0.419 269 I N 6.062 126.659 120.570 0.045 0.000 2.410 269 I HA 0.458 4.626 4.170 -0.003 0.000 0.286 269 I C -1.001 175.128 176.117 0.020 0.000 1.009 269 I CA -0.764 60.551 61.300 0.026 0.000 1.111 269 I CB 1.858 39.890 38.000 0.054 0.000 1.262 269 I HN 0.272 nan 8.210 nan 0.000 0.443 270 V N 4.467 124.381 119.914 -0.000 0.000 2.604 270 V HA 0.675 4.793 4.120 -0.003 0.000 0.305 270 V C 0.170 176.269 176.094 0.008 0.000 1.043 270 V CA -0.459 61.844 62.300 0.005 0.000 0.888 270 V CB 1.903 33.722 31.823 -0.007 0.000 0.995 270 V HN 0.865 nan 8.190 nan 0.000 0.429 271 T N -0.063 114.507 114.554 0.026 0.000 2.831 271 T HA 0.437 4.785 4.350 -0.003 0.000 0.287 271 T C 0.796 175.519 174.700 0.037 0.000 1.070 271 T CA -0.424 61.699 62.100 0.039 0.000 1.010 271 T CB 1.931 70.843 68.868 0.074 0.000 1.264 271 T HN 0.703 nan 8.240 nan 0.000 0.532 272 K N 0.376 120.803 120.400 0.046 0.000 2.209 272 K HA -0.107 4.211 4.320 -0.003 0.000 0.204 272 K C 0.893 177.515 176.600 0.037 0.000 1.048 272 K CA 1.886 58.196 56.287 0.038 0.000 0.940 272 K CB -0.339 32.188 32.500 0.044 0.000 0.729 272 K HN 0.734 nan 8.250 nan 0.000 0.451 273 D N 0.660 121.088 120.400 0.047 0.000 2.469 273 D HA 0.009 4.647 4.640 -0.003 0.000 0.215 273 D C -0.342 175.981 176.300 0.038 0.000 1.154 273 D CA -0.237 53.788 54.000 0.042 0.000 0.832 273 D CB 0.463 41.293 40.800 0.050 0.000 1.008 273 D HN 0.231 nan 8.370 nan 0.000 0.506 274 S N -1.160 114.563 115.700 0.038 0.000 2.537 274 S HA 0.471 4.939 4.470 -0.003 0.000 0.271 274 S C -1.188 173.428 174.600 0.026 0.000 1.148 274 S CA -0.907 57.313 58.200 0.033 0.000 0.868 274 S CB 2.646 65.872 63.200 0.043 0.000 1.115 274 S HN 0.036 nan 8.310 nan 0.000 0.461 275 E N 1.098 121.307 120.200 0.016 0.000 2.220 275 E HA 0.490 4.838 4.350 -0.003 0.000 0.256 275 E C -1.227 175.374 176.600 0.002 0.000 0.881 275 E CA -0.415 55.991 56.400 0.009 0.000 0.766 275 E CB 1.770 31.470 29.700 0.001 0.000 1.187 275 E HN 0.723 nan 8.360 nan 0.000 0.419 276 T N 3.074 117.634 114.554 0.011 0.000 2.855 276 T HA 0.449 4.797 4.350 -0.003 0.000 0.281 276 T C -0.719 173.979 174.700 -0.003 0.000 1.007 276 T CA -0.733 61.369 62.100 0.003 0.000 1.009 276 T CB 1.207 70.091 68.868 0.026 0.000 0.983 276 T HN 0.136 nan 8.240 nan 0.000 0.455 277 K N 2.254 122.623 120.400 -0.052 0.000 2.323 277 K HA 0.633 4.951 4.320 -0.003 0.000 0.259 277 K C -1.110 175.470 176.600 -0.033 0.000 0.947 277 K CA -0.368 55.857 56.287 -0.103 0.000 0.819 277 K CB 1.239 33.503 32.500 -0.393 0.000 1.109 277 K HN 0.417 nan 8.250 nan 0.000 0.429 278 L N 4.512 125.777 121.223 0.069 0.000 2.346 278 L HA 0.571 4.909 4.340 -0.003 0.000 0.276 278 L C -0.789 176.148 176.870 0.111 0.000 1.006 278 L CA -0.971 53.911 54.840 0.069 0.000 0.817 278 L CB 1.126 43.231 42.059 0.076 0.000 1.272 278 L HN 0.350 nan 8.230 nan 0.000 0.421 279 L N 3.399 124.665 121.223 0.071 0.000 2.334 279 L HA 0.491 4.829 4.340 -0.003 0.000 0.273 279 L C -0.684 176.221 176.870 0.060 0.000 1.013 279 L CA -0.893 53.998 54.840 0.085 0.000 0.816 279 L CB 2.171 44.263 42.059 0.055 0.000 1.278 279 L HN 0.354 nan 8.230 nan 0.000 0.431 280 L N 2.530 123.789 121.223 0.060 0.000 2.259 280 L HA 0.485 4.823 4.340 -0.003 0.000 0.288 280 L C 0.795 177.684 176.870 0.032 0.000 1.051 280 L CA 0.362 55.225 54.840 0.039 0.000 0.824 280 L CB 0.534 42.614 42.059 0.035 0.000 1.206 280 L HN 0.856 nan 8.230 nan 0.000 0.429 281 S N 2.982 118.696 115.700 0.024 0.000 2.572 281 S HA 0.344 4.811 4.470 -0.003 0.000 0.262 281 S C 1.282 175.893 174.600 0.018 0.000 1.375 281 S CA 0.613 58.824 58.200 0.019 0.000 0.996 281 S CB 0.053 nan 63.200 nan 0.000 0.892 281 S HN 0.858 nan 8.310 nan 0.000 0.562 282 E N 0.061 120.271 120.200 0.016 0.000 2.072 282 E HA 0.130 4.478 4.350 -0.003 0.000 0.190 282 E C 2.058 178.665 176.600 0.012 0.000 0.982 282 E CA 1.788 58.196 56.400 0.014 0.000 0.803 282 E CB -1.592 nan 29.700 nan 0.000 0.755 282 E HN 1.030 nan 8.360 nan 0.000 0.453 283 E N -0.073 120.133 120.200 0.010 0.000 2.427 283 E HA 0.184 4.532 4.350 -0.003 0.000 0.196 283 E C 2.015 178.620 176.600 0.008 0.000 1.028 283 E CA 1.425 57.831 56.400 0.009 0.000 0.864 283 E CB -0.800 28.905 29.700 0.008 0.000 0.813 283 E HN 0.808 nan 8.360 nan 0.000 0.514 284 E N -0.213 119.993 120.200 0.009 0.000 2.060 284 E HA 0.254 4.601 4.350 -0.003 0.000 0.189 284 E C 2.358 178.963 176.600 0.008 0.000 0.974 284 E CA 1.289 57.694 56.400 0.008 0.000 0.808 284 E CB -1.051 28.654 29.700 0.009 0.000 0.768 284 E HN 1.120 nan 8.360 nan 0.000 0.453 285 I N 1.095 121.672 120.570 0.010 0.000 2.850 285 I HA 0.270 4.438 4.170 -0.003 0.000 0.266 285 I C 2.419 178.542 176.117 0.009 0.000 1.257 285 I CA 2.485 63.791 61.300 0.010 0.000 1.465 285 I CB -1.629 36.379 38.000 0.013 0.000 1.091 285 I HN 0.656 nan 8.210 nan 0.000 0.467 286 E N 0.800 121.006 120.200 0.009 0.000 2.065 286 E HA 0.088 4.436 4.350 -0.003 0.000 0.191 286 E C 2.377 178.983 176.600 0.009 0.000 0.960 286 E CA 0.995 57.400 56.400 0.009 0.000 0.824 286 E CB -1.034 nan 29.700 nan 0.000 0.793 286 E HN 0.950 nan 8.360 nan 0.000 0.459 287 K N 0.425 120.830 120.400 0.008 0.000 2.687 287 K HA 0.319 4.637 4.320 -0.003 0.000 0.197 287 K C 1.578 178.183 176.600 0.007 0.000 1.018 287 K CA 1.018 57.309 56.287 0.008 0.000 1.035 287 K CB -1.788 30.716 32.500 0.006 0.000 0.834 287 K HN 1.694 nan 8.250 nan 0.000 0.496 288 G N -2.335 106.469 108.800 0.007 0.000 2.289 288 G HA2 0.168 4.126 3.960 -0.003 0.000 0.280 288 G HA3 0.168 4.126 3.960 -0.003 0.000 0.280 288 G C 0.153 175.053 174.900 -0.000 0.000 1.089 288 G CA 0.434 45.537 45.100 0.005 0.000 0.939 288 G HN 1.646 nan 8.290 nan 0.000 0.499 289 V N -0.764 119.148 119.914 -0.002 0.000 2.459 289 V HA 0.880 4.998 4.120 -0.003 0.000 0.295 289 V C 0.168 176.256 176.094 -0.011 0.000 1.029 289 V CA -0.909 61.386 62.300 -0.009 0.000 0.874 289 V CB 1.277 33.096 31.823 -0.006 0.000 0.985 289 V HN 0.405 nan 8.190 nan 0.000 0.438 290 E N 2.958 123.145 120.200 -0.022 0.000 2.212 290 E HA 0.434 4.782 4.350 -0.003 0.000 0.270 290 E C 0.638 177.223 176.600 -0.024 0.000 0.956 290 E CA -0.640 55.748 56.400 -0.021 0.000 0.825 290 E CB 2.819 32.501 29.700 -0.031 0.000 1.167 290 E HN 0.772 nan 8.360 nan 0.000 0.400 291 I N 1.971 122.536 120.570 -0.009 0.000 2.248 291 I HA -0.279 3.889 4.170 -0.003 0.000 0.248 291 I C 1.558 177.662 176.117 -0.020 0.000 1.107 291 I CA 1.810 63.112 61.300 0.003 0.000 1.373 291 I CB -0.023 37.996 38.000 0.032 0.000 1.055 291 I HN 0.539 nan 8.210 nan 0.000 0.418 292 E N 0.581 120.751 120.200 -0.051 0.000 2.118 292 E HA -0.235 4.113 4.350 -0.003 0.000 0.195 292 E C 2.099 178.587 176.600 -0.188 0.000 0.992 292 E CA 1.553 57.884 56.400 -0.116 0.000 0.804 292 E CB -0.275 29.330 29.700 -0.159 0.000 0.741 292 E HN 0.602 nan 8.360 nan 0.000 0.458 293 E N 0.456 120.566 120.200 -0.149 0.000 2.110 293 E HA -0.171 4.177 4.350 -0.003 0.000 0.193 293 E C 1.888 178.407 176.600 -0.135 0.000 0.988 293 E CA 0.932 57.236 56.400 -0.160 0.000 0.804 293 E CB -0.032 29.608 29.700 -0.101 0.000 0.745 293 E HN 0.163 nan 8.360 nan 0.000 0.458 294 K N 0.508 120.860 120.400 -0.081 0.000 2.057 294 K HA -0.078 4.240 4.320 -0.003 0.000 0.206 294 K C 2.213 178.783 176.600 -0.050 0.000 1.050 294 K CA 0.832 57.092 56.287 -0.046 0.000 0.935 294 K CB -0.097 32.398 32.500 -0.009 0.000 0.715 294 K HN 0.162 nan 8.250 nan 0.000 0.439 295 I N 0.849 121.386 120.570 -0.056 0.000 2.208 295 I HA -0.279 3.889 4.170 -0.003 0.000 0.245 295 I C 2.315 178.354 176.117 -0.130 0.000 1.097 295 I CA 1.078 62.360 61.300 -0.030 0.000 1.363 295 I CB -0.360 37.659 38.000 0.031 0.000 1.051 295 I HN -0.081 nan 8.210 nan 0.000 0.413 296 V N 0.828 120.548 119.914 -0.323 0.000 2.295 296 V HA -0.317 3.801 4.120 -0.003 0.000 0.246 296 V C 2.366 178.321 176.094 -0.232 0.000 1.049 296 V CA 2.258 64.240 62.300 -0.530 0.000 1.024 296 V CB -0.633 30.693 31.823 -0.828 0.000 0.648 296 V HN 0.492 nan 8.190 nan 0.000 0.447 297 D N 0.261 120.579 120.400 -0.138 0.000 2.116 297 D HA -0.238 4.400 4.640 -0.003 0.000 0.193 297 D C 2.093 178.404 176.300 0.019 0.000 0.998 297 D CA 1.678 55.655 54.000 -0.038 0.000 0.836 297 D CB -0.396 40.387 40.800 -0.027 0.000 0.951 297 D HN 0.416 nan 8.370 nan 0.000 0.449 298 N N -0.161 118.551 118.700 0.020 0.000 2.120 298 N HA -0.144 4.594 4.740 -0.003 0.000 0.188 298 N C 1.937 177.523 175.510 0.128 0.000 1.024 298 N CA 0.628 53.719 53.050 0.068 0.000 0.852 298 N CB -0.196 38.330 38.487 0.064 0.000 1.003 298 N HN 0.147 nan 8.380 nan 0.000 0.424 299 L N 1.722 123.024 121.223 0.132 0.000 2.156 299 L HA -0.030 4.308 4.340 -0.003 0.000 0.208 299 L C 2.620 179.702 176.870 0.352 0.000 1.095 299 L CA 1.187 56.184 54.840 0.263 0.000 0.770 299 L CB -1.079 41.128 42.059 0.247 0.000 0.914 299 L HN 0.311 nan 8.230 nan 0.000 0.439 300 Q N -0.746 119.208 119.800 0.255 0.000 2.079 300 Q HA -0.193 4.145 4.340 -0.003 0.000 0.200 300 Q C 2.251 178.420 176.000 0.283 0.000 0.974 300 Q CA 2.078 58.096 55.803 0.358 0.000 0.840 300 Q CB 0.052 28.961 28.738 0.285 0.000 0.898 300 Q HN 0.601 nan 8.270 nan 0.000 0.430 301 S N -0.167 115.646 115.700 0.188 0.000 2.387 301 S HA -0.080 4.388 4.470 -0.003 0.000 0.226 301 S C 1.868 176.546 174.600 0.130 0.000 1.026 301 S CA 0.629 58.907 58.200 0.131 0.000 0.972 301 S CB -0.269 62.989 63.200 0.096 0.000 0.814 301 S HN 0.374 nan 8.310 nan 0.000 0.477 302 R N 0.089 120.699 120.500 0.184 0.000 2.120 302 R HA -0.034 4.304 4.340 -0.003 0.000 0.234 302 R C 2.482 178.764 176.300 -0.029 0.000 1.123 302 R CA 1.537 57.747 56.100 0.184 0.000 0.975 302 R CB -0.571 29.950 30.300 0.369 0.000 0.866 302 R HN 0.710 nan 8.270 nan 0.000 0.446 303 H N -0.160 118.800 119.070 -0.183 0.000 2.326 303 H HA -0.066 4.488 4.556 -0.003 0.000 0.301 303 H C 1.509 176.727 175.328 -0.184 0.000 1.081 303 H CA 1.436 57.165 56.048 -0.531 0.000 1.334 303 H CB 0.354 30.140 29.762 0.041 0.000 1.385 303 H HN 0.052 nan 8.280 nan 0.000 0.504 304 T N 0.534 115.078 114.554 -0.016 0.000 2.635 304 T HA -0.230 4.118 4.350 -0.003 0.000 0.267 304 T C 2.103 176.770 174.700 -0.055 0.000 1.040 304 T CA 1.443 63.498 62.100 -0.074 0.000 1.156 304 T CB -0.574 68.289 68.868 -0.009 0.000 0.863 304 T HN 0.532 nan 8.240 nan 0.000 0.430 305 A N 0.300 123.116 122.820 -0.006 0.000 2.015 305 A HA 0.018 4.336 4.320 -0.003 0.000 0.219 305 A C 1.973 179.570 177.584 0.022 0.000 1.163 305 A CA 1.136 53.181 52.037 0.012 0.000 0.646 305 A CB -0.796 18.234 19.000 0.050 0.000 0.806 305 A HN 0.530 nan 8.150 nan 0.000 0.448 306 F N 0.292 120.133 119.950 -0.182 0.000 2.206 306 F HA 0.182 4.707 4.527 -0.003 0.000 0.298 306 F C 0.961 176.697 175.800 -0.106 0.000 1.090 306 F CA 0.044 57.941 58.000 -0.171 0.000 1.323 306 F CB -0.079 38.650 39.000 -0.453 0.000 1.028 306 F HN 0.066 nan 8.300 nan 0.000 0.492 307 I N 0.000 120.507 120.570 -0.105 0.000 2.984 307 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 307 I CA 0.000 61.194 61.300 -0.176 0.000 1.566 307 I CB 0.000 37.889 38.000 -0.184 0.000 1.214 307 I HN 0.000 nan 8.210 nan 0.000 0.494