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 3lzx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MREDTKVYDI TIIGGGPVGL FTAFYGGMRQ ASVKIIESLP QLGGQLSALY DATA SEQUENCE PEKYIYDVAG FPKIRAQELI NNLKEQMAKF DQTICLEQAV ESVEKQADGV DATA SEQUENCE FKLVTNEETH YSKTVIITAG NGAFKPRKLE LENAEQYEGK NLHYFVDDLQ DATA SEQUENCE KFAGRRVAIL GGGDSAVDWA LMLEPIAKEV SIIHRRDKFR AHEHSVENLH DATA SEQUENCE ASKVNVLTPF VPAELIGEDK IEQLVLEEVK GDRKEILEID DLIVNYGFVS DATA SEQUENCE SLGPIKNWGL DIEKNSIVVK STMETNIEGF FAAGDICTYE GKVNLIASGF DATA SEQUENCE GEAPTAVNNA KAYMDPKARV QPLHSTSLF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 R N 1.732 122.220 120.500 -0.019 0.000 2.922 2 R HA 0.900 5.243 4.340 0.005 0.000 0.256 2 R C -1.225 175.040 176.300 -0.059 0.000 1.138 2 R CA -0.997 55.088 56.100 -0.025 0.000 0.995 2 R CB 2.015 32.304 30.300 -0.018 0.000 1.226 2 R HN 0.733 nan 8.270 nan 0.000 0.481 3 E N 0.679 120.854 120.200 -0.041 0.000 2.263 3 E HA 0.127 4.479 4.350 0.005 0.000 0.268 3 E C -1.716 174.880 176.600 -0.006 0.000 0.884 3 E CA -0.626 55.754 56.400 -0.034 0.000 0.766 3 E CB 1.967 31.699 29.700 0.053 0.000 1.196 3 E HN 0.540 nan 8.360 nan 0.000 0.416 4 D N 3.183 123.561 120.400 -0.037 0.000 2.412 4 D HA 0.087 4.730 4.640 0.005 0.000 0.224 4 D C 0.792 177.232 176.300 0.233 0.000 1.093 4 D CA -0.276 53.766 54.000 0.070 0.000 0.850 4 D CB 1.395 42.223 40.800 0.046 0.000 1.046 4 D HN 0.487 nan 8.370 nan 0.000 0.507 5 T N 0.811 115.474 114.554 0.181 0.000 3.113 5 T HA -0.000 4.353 4.350 0.005 0.000 0.256 5 T C 1.004 175.765 174.700 0.102 0.000 1.131 5 T CA -0.045 62.135 62.100 0.134 0.000 1.074 5 T CB -0.015 68.854 68.868 0.001 0.000 0.944 5 T HN 0.256 nan 8.240 nan 0.000 0.516 6 K N 2.127 122.613 120.400 0.144 0.000 2.416 6 K HA 0.234 4.556 4.320 0.005 0.000 0.283 6 K C -0.777 175.913 176.600 0.150 0.000 1.037 6 K CA -0.334 55.992 56.287 0.064 0.000 0.995 6 K CB 0.455 32.949 32.500 -0.011 0.000 0.938 6 K HN 0.040 nan 8.250 nan 0.000 0.475 7 V N 6.777 126.723 119.914 0.052 0.000 2.405 7 V HA 0.077 4.200 4.120 0.005 0.000 0.264 7 V C -0.337 175.784 176.094 0.046 0.000 1.048 7 V CA -0.393 61.987 62.300 0.133 0.000 0.966 7 V CB -0.513 31.355 31.823 0.075 0.000 1.015 7 V HN 0.597 nan 8.190 nan 0.000 0.477 8 Y N 2.700 123.056 120.300 0.094 0.000 2.301 8 Y HA 0.148 4.701 4.550 0.005 0.000 0.328 8 Y C 1.519 177.449 175.900 0.049 0.000 1.242 8 Y CA -0.250 57.883 58.100 0.056 0.000 1.323 8 Y CB 0.793 39.279 38.460 0.042 0.000 1.266 8 Y HN 0.579 nan 8.280 nan 0.000 0.527 9 D N 1.319 121.809 120.400 0.149 0.000 2.097 9 D HA -0.048 4.595 4.640 0.005 0.000 0.197 9 D C 0.045 176.403 176.300 0.097 0.000 0.984 9 D CA 1.722 55.782 54.000 0.099 0.000 0.826 9 D CB 0.203 41.029 40.800 0.044 0.000 0.973 9 D HN 0.333 nan 8.370 nan 0.000 0.460 10 I N 0.330 120.949 120.570 0.082 0.000 2.466 10 I HA 0.167 4.340 4.170 0.005 0.000 0.289 10 I C -0.629 175.480 176.117 -0.014 0.000 1.026 10 I CA -0.333 60.971 61.300 0.008 0.000 1.078 10 I CB 2.421 40.404 38.000 -0.029 0.000 1.249 10 I HN -0.352 nan 8.210 nan 0.000 0.429 11 T N 6.896 121.396 114.554 -0.090 0.000 2.779 11 T HA 0.582 4.935 4.350 0.005 0.000 0.280 11 T C -0.131 174.475 174.700 -0.158 0.000 0.987 11 T CA -0.302 61.706 62.100 -0.154 0.000 0.966 11 T CB 1.038 69.787 68.868 -0.198 0.000 0.933 11 T HN 0.259 nan 8.240 nan 0.000 0.442 12 I N 3.856 124.353 120.570 -0.122 0.000 2.336 12 I HA 0.392 4.565 4.170 0.005 0.000 0.292 12 I C -0.048 176.032 176.117 -0.062 0.000 0.991 12 I CA -0.679 60.583 61.300 -0.064 0.000 1.227 12 I CB 1.188 39.176 38.000 -0.020 0.000 1.366 12 I HN 0.487 nan 8.210 nan 0.000 0.466 13 I N 6.363 126.925 120.570 -0.013 0.000 2.287 13 I HA 0.498 4.671 4.170 0.005 0.000 0.290 13 I C 0.524 176.682 176.117 0.069 0.000 1.069 13 I CA -0.164 61.153 61.300 0.028 0.000 1.237 13 I CB 0.541 38.603 38.000 0.103 0.000 1.418 13 I HN 0.837 nan 8.210 nan 0.000 0.481 14 G N 3.651 112.481 108.800 0.051 0.000 3.367 14 G HA2 0.000 3.963 3.960 0.005 0.000 0.686 14 G HA3 0.000 3.963 3.960 0.005 0.000 0.686 14 G C -0.040 174.901 174.900 0.068 0.000 1.146 14 G CA -0.530 44.613 45.100 0.071 0.000 0.913 14 G HN 0.916 nan 8.290 nan 0.000 0.554 15 G N 0.898 109.737 108.800 0.064 0.000 4.125 15 G HA2 0.677 4.640 3.960 0.005 0.000 0.301 15 G HA3 0.677 4.640 3.960 0.005 0.000 0.301 15 G C 0.926 175.868 174.900 0.071 0.000 1.273 15 G CA 0.916 46.054 45.100 0.063 0.000 1.095 15 G HN 1.291 nan 8.290 nan 0.000 0.582 16 G N 0.797 109.652 108.800 0.091 0.000 2.553 16 G HA2 0.411 4.374 3.960 0.005 0.000 0.278 16 G HA3 0.411 4.374 3.960 0.005 0.000 0.278 16 G C -0.401 174.567 174.900 0.114 0.000 1.349 16 G CA -0.691 44.462 45.100 0.087 0.000 1.037 16 G HN 0.034 nan 8.290 nan 0.000 0.508 17 P HA -0.110 nan 4.420 nan 0.000 0.216 17 P C 1.952 179.466 177.300 0.357 0.000 1.150 17 P CA 0.988 64.212 63.100 0.206 0.000 0.837 17 P CB -0.003 31.747 31.700 0.083 0.000 0.786 18 V N 0.426 120.482 119.914 0.237 0.000 2.379 18 V HA -0.106 4.017 4.120 0.005 0.000 0.245 18 V C 2.892 179.169 176.094 0.306 0.000 1.044 18 V CA 2.331 64.821 62.300 0.316 0.000 1.036 18 V CB -1.903 30.030 31.823 0.184 0.000 0.664 18 V HN 0.165 nan 8.190 nan 0.000 0.453 19 G N -0.139 108.787 108.800 0.210 0.000 2.422 19 G HA2 -0.185 3.778 3.960 0.005 0.000 0.218 19 G HA3 -0.185 3.778 3.960 0.005 0.000 0.218 19 G C 1.588 176.601 174.900 0.189 0.000 1.146 19 G CA 0.820 46.020 45.100 0.166 0.000 0.769 19 G HN 0.450 nan 8.290 nan 0.000 0.547 20 L N -0.930 120.427 121.223 0.223 0.000 2.017 20 L HA 0.012 4.355 4.340 0.005 0.000 0.208 20 L C 2.559 179.629 176.870 0.332 0.000 1.073 20 L CA 0.939 55.919 54.840 0.233 0.000 0.745 20 L CB -0.439 41.743 42.059 0.205 0.000 0.894 20 L HN 0.193 nan 8.230 nan 0.000 0.432 21 F N 0.914 121.000 119.950 0.226 0.000 2.186 21 F HA -0.175 4.355 4.527 0.004 0.000 0.299 21 F C 2.484 178.479 175.800 0.324 0.000 1.090 21 F CA 1.622 59.769 58.000 0.245 0.000 1.307 21 F CB -0.573 38.532 39.000 0.174 0.000 1.019 21 F HN -0.036 nan 8.300 nan 0.000 0.489 22 T N 0.482 115.162 114.554 0.211 0.000 2.720 22 T HA -0.203 4.150 4.350 0.005 0.000 0.268 22 T C 2.268 176.993 174.700 0.041 0.000 1.037 22 T CA 1.531 63.674 62.100 0.073 0.000 1.144 22 T CB -0.853 68.073 68.868 0.097 0.000 0.864 22 T HN 0.327 nan 8.240 nan 0.000 0.444 23 A N 1.309 124.188 122.820 0.098 0.000 1.877 23 A HA -0.048 4.275 4.320 0.005 0.000 0.216 23 A C 2.018 179.645 177.584 0.072 0.000 1.186 23 A CA 1.603 53.685 52.037 0.075 0.000 0.620 23 A CB -1.065 18.002 19.000 0.111 0.000 0.822 23 A HN 0.496 nan 8.150 nan 0.000 0.443 24 F N -0.854 119.115 119.950 0.032 0.000 2.091 24 F HA -0.264 4.266 4.527 0.004 0.000 0.299 24 F C 2.112 177.815 175.800 -0.162 0.000 1.103 24 F CA 2.156 60.188 58.000 0.054 0.000 1.228 24 F CB -0.621 38.442 39.000 0.104 0.000 0.984 24 F HN 0.307 nan 8.300 nan 0.000 0.477 25 Y N 0.823 120.834 120.300 -0.481 0.000 2.314 25 Y HA 0.040 4.593 4.550 0.005 0.000 0.293 25 Y C 2.611 178.201 175.900 -0.516 0.000 1.129 25 Y CA 1.324 59.056 58.100 -0.613 0.000 1.201 25 Y CB -0.951 37.232 38.460 -0.461 0.000 0.999 25 Y HN 0.153 nan 8.280 nan 0.000 0.541 26 G N -0.828 107.826 108.800 -0.244 0.000 2.440 26 G HA2 -0.272 3.691 3.960 0.005 0.000 0.218 26 G HA3 -0.272 3.691 3.960 0.005 0.000 0.218 26 G C 1.990 176.628 174.900 -0.437 0.000 1.154 26 G CA 0.893 45.846 45.100 -0.244 0.000 0.767 26 G HN 0.539 nan 8.290 nan 0.000 0.552 27 G N 0.593 108.991 108.800 -0.671 0.000 2.418 27 G HA2 -0.195 3.768 3.960 0.005 0.000 0.217 27 G HA3 -0.195 3.768 3.960 0.005 0.000 0.217 27 G C 1.846 175.654 174.900 -1.820 0.000 1.158 27 G CA 1.081 45.420 45.100 -1.268 0.000 0.771 27 G HN 0.264 nan 8.290 nan 0.000 0.545 28 M N 0.257 118.852 119.600 -1.675 0.000 2.144 28 M HA -0.014 4.469 4.480 0.005 0.000 0.260 28 M C 1.855 177.798 176.300 -0.595 0.000 1.067 28 M CA 1.063 55.723 55.300 -1.067 0.000 1.095 28 M CB -0.662 31.212 32.600 -1.212 0.000 1.365 28 M HN 0.052 nan 8.290 nan 0.000 0.406 29 R N 0.795 121.014 120.500 -0.468 0.000 2.449 29 R HA 0.169 4.512 4.340 0.005 0.000 0.262 29 R C 0.104 176.269 176.300 -0.225 0.000 1.006 29 R CA -0.007 55.949 56.100 -0.240 0.000 1.104 29 R CB -0.504 29.723 30.300 -0.122 0.000 1.206 29 R HN 0.520 nan 8.270 nan 0.000 0.538 30 Q N -0.936 118.678 119.800 -0.310 0.000 2.475 30 Q HA -0.193 4.150 4.340 0.005 0.000 0.280 30 Q C -0.552 175.353 176.000 -0.158 0.000 1.234 30 Q CA 0.878 56.550 55.803 -0.218 0.000 0.873 30 Q CB -1.546 27.107 28.738 -0.141 0.000 1.256 30 Q HN 0.399 nan 8.270 nan 0.000 0.475 31 A N 0.792 123.505 122.820 -0.179 0.000 2.312 31 A HA 0.660 4.983 4.320 0.005 0.000 0.326 31 A C 0.503 178.045 177.584 -0.069 0.000 1.172 31 A CA 0.002 51.977 52.037 -0.102 0.000 0.821 31 A CB 0.980 19.926 19.000 -0.091 0.000 1.166 31 A HN 0.416 nan 8.150 nan 0.000 0.493 32 S N 0.753 116.445 115.700 -0.013 0.000 2.564 32 S HA 0.539 5.012 4.470 0.005 0.000 0.278 32 S C -0.278 174.421 174.600 0.166 0.000 1.333 32 S CA -0.445 57.792 58.200 0.062 0.000 1.048 32 S CB 0.893 64.090 63.200 -0.005 0.000 0.900 32 S HN 0.861 nan 8.310 nan 0.000 0.505 33 V N 2.771 122.822 119.914 0.227 0.000 2.623 33 V HA 0.540 4.663 4.120 0.005 0.000 0.304 33 V C -0.282 175.835 176.094 0.038 0.000 1.054 33 V CA -0.750 61.619 62.300 0.115 0.000 0.882 33 V CB 1.868 33.712 31.823 0.034 0.000 1.002 33 V HN 1.013 nan 8.190 nan 0.000 0.424 34 K N 4.878 125.183 120.400 -0.159 0.000 2.270 34 K HA 0.749 5.072 4.320 0.005 0.000 0.255 34 K C -1.376 175.099 176.600 -0.208 0.000 0.936 34 K CA -0.625 55.449 56.287 -0.356 0.000 0.809 34 K CB 1.617 33.702 32.500 -0.692 0.000 1.131 34 K HN 0.647 nan 8.250 nan 0.000 0.427 35 I N 5.666 126.139 120.570 -0.162 0.000 2.378 35 I HA 0.353 4.526 4.170 0.005 0.000 0.291 35 I C -0.433 175.596 176.117 -0.146 0.000 0.992 35 I CA -0.885 60.348 61.300 -0.111 0.000 1.154 35 I CB 1.607 39.582 38.000 -0.040 0.000 1.315 35 I HN 0.480 nan 8.210 nan 0.000 0.448 36 I N 5.430 125.910 120.570 -0.150 0.000 2.362 36 I HA 0.373 4.546 4.170 0.005 0.000 0.289 36 I C -0.459 175.627 176.117 -0.052 0.000 0.994 36 I CA -0.441 60.770 61.300 -0.149 0.000 1.158 36 I CB 1.773 39.626 38.000 -0.244 0.000 1.315 36 I HN 0.514 nan 8.210 nan 0.000 0.451 37 E N 3.998 124.183 120.200 -0.024 0.000 2.256 37 E HA 0.293 4.646 4.350 0.005 0.000 0.268 37 E C 0.114 176.735 176.600 0.036 0.000 0.877 37 E CA -0.464 55.946 56.400 0.017 0.000 0.757 37 E CB 2.091 31.797 29.700 0.008 0.000 1.183 37 E HN 0.412 nan 8.360 nan 0.000 0.418 38 S N 3.880 119.628 115.700 0.080 0.000 2.368 38 S HA 0.051 4.524 4.470 0.005 0.000 0.225 38 S C 0.870 175.536 174.600 0.109 0.000 1.030 38 S CA 0.691 58.963 58.200 0.119 0.000 0.999 38 S CB -0.185 63.118 63.200 0.171 0.000 0.844 38 S HN 0.537 nan 8.310 nan 0.000 0.459 39 L N 1.079 122.340 121.223 0.063 0.000 2.468 39 L HA 0.296 4.639 4.340 0.005 0.000 0.254 39 L C -1.749 175.003 176.870 -0.197 0.000 1.171 39 L CA -1.830 52.975 54.840 -0.058 0.000 0.809 39 L CB 0.281 42.286 42.059 -0.090 0.000 1.155 39 L HN 0.005 nan 8.230 nan 0.000 0.473 40 P HA -0.042 nan 4.420 nan 0.000 0.242 40 P C -0.842 176.354 177.300 -0.174 0.000 1.197 40 P CA 0.568 63.473 63.100 -0.325 0.000 0.765 40 P CB 0.152 31.555 31.700 -0.496 0.000 0.936 41 Q N -1.239 118.470 119.800 -0.152 0.000 2.565 41 Q HA 0.352 4.695 4.340 0.005 0.000 0.294 41 Q C -1.109 174.841 176.000 -0.084 0.000 1.005 41 Q CA -1.010 54.733 55.803 -0.100 0.000 0.771 41 Q CB 0.847 29.527 28.738 -0.096 0.000 1.486 41 Q HN -0.048 nan 8.270 nan 0.000 0.422 42 L N -0.178 121.010 121.223 -0.057 0.000 2.439 42 L HA 0.694 5.037 4.340 0.005 0.000 0.259 42 L C 1.129 177.965 176.870 -0.057 0.000 1.129 42 L CA 0.451 55.270 54.840 -0.035 0.000 0.803 42 L CB 0.836 42.889 42.059 -0.009 0.000 1.161 42 L HN 1.111 nan 8.230 nan 0.000 0.462 43 G N -0.466 108.312 108.800 -0.037 0.000 2.260 43 G HA2 0.082 4.045 3.960 0.005 0.000 0.179 43 G HA3 0.082 4.045 3.960 0.005 0.000 0.179 43 G C 0.577 175.437 174.900 -0.066 0.000 1.002 43 G CA -0.096 44.967 45.100 -0.063 0.000 0.677 43 G HN 1.321 nan 8.290 nan 0.000 0.486 44 G N 0.416 109.201 108.800 -0.024 0.000 2.582 44 G HA2 -0.335 3.628 3.960 0.005 0.000 0.288 44 G HA3 -0.335 3.628 3.960 0.005 0.000 0.288 44 G C 0.919 175.827 174.900 0.014 0.000 1.247 44 G CA 1.330 46.475 45.100 0.075 0.000 0.972 44 G HN 1.069 nan 8.290 nan 0.000 0.557 45 Q N -0.498 119.398 119.800 0.160 0.000 2.170 45 Q HA -0.002 4.341 4.340 0.005 0.000 0.203 45 Q C 2.919 178.844 176.000 -0.125 0.000 0.976 45 Q CA 1.562 57.460 55.803 0.159 0.000 0.858 45 Q CB -0.173 28.750 28.738 0.309 0.000 0.907 45 Q HN 0.465 nan 8.270 nan 0.000 0.433 46 L N -0.134 120.907 121.223 -0.304 0.000 1.994 46 L HA -0.179 4.164 4.340 0.005 0.000 0.208 46 L C 2.347 178.890 176.870 -0.544 0.000 1.071 46 L CA 1.739 56.139 54.840 -0.734 0.000 0.745 46 L CB -0.729 41.040 42.059 -0.483 0.000 0.892 46 L HN 0.018 nan 8.230 nan 0.000 0.431 47 S N -0.912 114.588 115.700 -0.333 0.000 2.387 47 S HA -0.049 4.424 4.470 0.005 0.000 0.226 47 S C 2.083 176.511 174.600 -0.288 0.000 1.026 47 S CA 0.927 58.964 58.200 -0.272 0.000 0.972 47 S CB -0.288 62.786 63.200 -0.211 0.000 0.814 47 S HN 0.466 nan 8.310 nan 0.000 0.477 48 A N 0.693 123.295 122.820 -0.364 0.000 1.930 48 A HA 0.221 4.544 4.320 0.005 0.000 0.215 48 A C 1.894 179.318 177.584 -0.267 0.000 1.176 48 A CA 0.873 52.628 52.037 -0.471 0.000 0.632 48 A CB -0.232 18.195 19.000 -0.955 0.000 0.819 48 A HN 0.452 nan 8.150 nan 0.000 0.445 49 L N -2.766 118.374 121.223 -0.137 0.000 2.577 49 L HA 0.177 4.520 4.340 0.005 0.000 0.225 49 L C 0.616 177.598 176.870 0.187 0.000 1.053 49 L CA 0.326 55.212 54.840 0.076 0.000 0.866 49 L CB 0.374 42.573 42.059 0.233 0.000 1.132 49 L HN 0.651 nan 8.230 nan 0.000 0.486 50 Y N -3.005 117.269 120.300 -0.044 0.000 2.779 50 Y HA 0.427 4.980 4.550 0.005 0.000 0.271 50 Y C -2.345 173.513 175.900 -0.071 0.000 0.940 50 Y CA -2.262 55.815 58.100 -0.038 0.000 1.112 50 Y CB -1.071 37.377 38.460 -0.018 0.000 1.200 50 Y HN -0.147 nan 8.280 nan 0.000 0.643 51 P HA -0.145 nan 4.420 nan 0.000 0.219 51 P C 0.573 177.766 177.300 -0.180 0.000 1.146 51 P CA 1.623 64.586 63.100 -0.228 0.000 0.808 51 P CB 0.538 32.134 31.700 -0.174 0.000 0.779 52 E N -0.647 119.483 120.200 -0.116 0.000 2.447 52 E HA 0.063 4.416 4.350 0.005 0.000 0.195 52 E C 0.673 177.152 176.600 -0.202 0.000 1.028 52 E CA 0.385 56.692 56.400 -0.155 0.000 0.876 52 E CB -0.039 29.605 29.700 -0.094 0.000 0.885 52 E HN 0.304 nan 8.360 nan 0.000 0.500 53 K N 1.032 121.396 120.400 -0.061 0.000 2.237 53 K HA 0.186 4.509 4.320 0.005 0.000 0.270 53 K C -0.122 176.421 176.600 -0.093 0.000 1.015 53 K CA -0.400 55.890 56.287 0.005 0.000 0.949 53 K CB 0.285 32.898 32.500 0.187 0.000 0.976 53 K HN -0.052 nan 8.250 nan 0.000 0.472 54 Y N 1.214 121.526 120.300 0.019 0.000 2.319 54 Y HA 0.238 4.791 4.550 0.005 0.000 0.328 54 Y C 0.755 176.537 175.900 -0.196 0.000 1.133 54 Y CA -0.185 57.816 58.100 -0.163 0.000 1.265 54 Y CB 0.577 38.848 38.460 -0.316 0.000 1.218 54 Y HN 0.287 nan 8.280 nan 0.000 0.508 55 I N 3.807 124.320 120.570 -0.095 0.000 2.377 55 I HA 0.149 4.322 4.170 0.005 0.000 0.293 55 I C -0.562 175.433 176.117 -0.204 0.000 0.987 55 I CA -0.427 60.849 61.300 -0.040 0.000 1.185 55 I CB 1.109 39.129 38.000 0.033 0.000 1.341 55 I HN 0.700 nan 8.210 nan 0.000 0.455 56 Y N 1.862 122.225 120.300 0.106 0.000 2.445 56 Y HA 0.052 4.604 4.550 0.005 0.000 0.247 56 Y C 0.973 176.927 175.900 0.089 0.000 1.129 56 Y CA -0.456 57.699 58.100 0.092 0.000 1.251 56 Y CB 0.291 38.785 38.460 0.058 0.000 1.176 56 Y HN 0.595 nan 8.280 nan 0.000 0.522 57 D N -0.782 119.741 120.400 0.205 0.000 2.593 57 D HA 0.146 4.789 4.640 0.005 0.000 0.241 57 D C -0.495 175.886 176.300 0.135 0.000 1.257 57 D CA 0.105 54.195 54.000 0.150 0.000 0.828 57 D CB -0.366 40.502 40.800 0.114 0.000 1.049 57 D HN -0.079 nan 8.370 nan 0.000 0.490 58 V N 1.092 121.110 119.914 0.174 0.000 2.407 58 V HA 0.601 4.724 4.120 0.005 0.000 0.278 58 V C 0.789 177.047 176.094 0.272 0.000 1.037 58 V CA -1.197 61.242 62.300 0.232 0.000 0.900 58 V CB 1.083 33.068 31.823 0.270 0.000 0.983 58 V HN 0.418 nan 8.190 nan 0.000 0.459 59 A N 4.087 127.031 122.820 0.206 0.000 2.548 59 A HA 0.495 4.818 4.320 0.005 0.000 0.247 59 A C 1.512 179.111 177.584 0.025 0.000 1.067 59 A CA 0.774 52.876 52.037 0.109 0.000 0.757 59 A CB -0.569 18.479 19.000 0.080 0.000 0.996 59 A HN 2.129 nan 8.150 nan 0.000 0.504 60 G N 1.139 109.899 108.800 -0.067 0.000 2.195 60 G HA2 -0.218 3.745 3.960 0.005 0.000 0.246 60 G HA3 -0.218 3.745 3.960 0.005 0.000 0.246 60 G C -0.082 174.553 174.900 -0.443 0.000 0.984 60 G CA 0.311 45.240 45.100 -0.285 0.000 0.633 60 G HN 0.798 nan 8.290 nan 0.000 0.525 61 F N 1.204 121.160 119.950 0.009 0.000 2.311 61 F HA 0.493 5.023 4.527 0.005 0.000 0.371 61 F C -0.876 174.932 175.800 0.015 0.000 1.083 61 F CA -2.158 55.844 58.000 0.004 0.000 1.113 61 F CB 1.882 40.883 39.000 0.002 0.000 1.349 61 F HN -0.161 nan 8.300 nan 0.000 0.470 62 P HA -0.152 nan 4.420 nan 0.000 0.216 62 P C -0.646 176.729 177.300 0.126 0.000 1.150 62 P CA 1.438 64.614 63.100 0.128 0.000 0.843 62 P CB 0.147 31.893 31.700 0.078 0.000 0.787 63 K N -1.700 118.733 120.400 0.054 0.000 2.557 63 K HA 0.625 4.948 4.320 0.005 0.000 0.261 63 K C -1.698 174.901 176.600 -0.001 0.000 0.932 63 K CA -0.914 55.275 56.287 -0.163 0.000 0.829 63 K CB 1.483 33.749 32.500 -0.391 0.000 1.358 63 K HN -0.107 nan 8.250 nan 0.000 0.430 64 I N 1.547 122.102 120.570 -0.025 0.000 2.680 64 I HA 0.327 4.500 4.170 0.005 0.000 0.291 64 I C -1.087 174.988 176.117 -0.069 0.000 1.244 64 I CA -0.879 60.400 61.300 -0.034 0.000 1.042 64 I CB 2.092 39.891 38.000 -0.336 0.000 1.277 64 I HN 0.833 nan 8.210 nan 0.000 0.423 65 R N 4.780 125.187 120.500 -0.154 0.000 2.570 65 R HA 0.286 4.629 4.340 0.005 0.000 0.277 65 R C 1.126 177.277 176.300 -0.249 0.000 1.039 65 R CA 1.018 56.901 56.100 -0.361 0.000 1.065 65 R CB 1.361 31.398 30.300 -0.438 0.000 0.964 65 R HN 0.863 nan 8.270 nan 0.000 0.428 66 A N 3.388 126.074 122.820 -0.224 0.000 1.873 66 A HA -0.291 4.031 4.320 0.005 0.000 0.218 66 A C 1.929 179.361 177.584 -0.252 0.000 1.193 66 A CA 1.920 53.808 52.037 -0.249 0.000 0.629 66 A CB -0.599 18.146 19.000 -0.425 0.000 0.826 66 A HN 0.847 nan 8.150 nan 0.000 0.447 67 Q N -0.245 119.413 119.800 -0.237 0.000 2.167 67 Q HA -0.152 4.191 4.340 0.005 0.000 0.202 67 Q C 1.897 177.802 176.000 -0.159 0.000 0.970 67 Q CA 2.066 57.754 55.803 -0.190 0.000 0.855 67 Q CB -0.335 28.302 28.738 -0.168 0.000 0.911 67 Q HN 0.791 nan 8.270 nan 0.000 0.438 68 E N -0.819 119.279 120.200 -0.171 0.000 2.077 68 E HA -0.204 4.149 4.350 0.005 0.000 0.193 68 E C 1.751 178.244 176.600 -0.178 0.000 0.989 68 E CA 1.148 57.456 56.400 -0.153 0.000 0.800 68 E CB -0.188 29.421 29.700 -0.152 0.000 0.746 68 E HN 0.396 nan 8.360 nan 0.000 0.452 69 L N 0.992 122.078 121.223 -0.228 0.000 2.017 69 L HA -0.177 4.166 4.340 0.005 0.000 0.208 69 L C 2.107 178.900 176.870 -0.127 0.000 1.073 69 L CA 1.440 56.132 54.840 -0.248 0.000 0.745 69 L CB -0.452 41.456 42.059 -0.251 0.000 0.894 69 L HN 0.237 nan 8.230 nan 0.000 0.432 70 I N 0.268 120.774 120.570 -0.106 0.000 2.163 70 I HA -0.292 3.881 4.170 0.005 0.000 0.243 70 I C 2.214 178.300 176.117 -0.051 0.000 1.085 70 I CA 1.261 62.525 61.300 -0.060 0.000 1.347 70 I CB -1.722 36.227 38.000 -0.084 0.000 1.044 70 I HN 0.386 nan 8.210 nan 0.000 0.408 71 N N 1.529 120.186 118.700 -0.071 0.000 2.104 71 N HA -0.180 4.563 4.740 0.005 0.000 0.190 71 N C 1.523 177.006 175.510 -0.045 0.000 1.024 71 N CA 1.202 54.220 53.050 -0.054 0.000 0.853 71 N CB -0.637 37.814 38.487 -0.061 0.000 1.008 71 N HN 0.380 nan 8.380 nan 0.000 0.424 72 N N 0.916 119.578 118.700 -0.063 0.000 2.104 72 N HA -0.064 4.679 4.740 0.005 0.000 0.190 72 N C 1.864 177.342 175.510 -0.053 0.000 1.024 72 N CA 0.574 53.591 53.050 -0.055 0.000 0.853 72 N CB -0.508 37.938 38.487 -0.069 0.000 1.008 72 N HN 0.278 nan 8.380 nan 0.000 0.424 73 L N 0.756 121.952 121.223 -0.045 0.000 2.083 73 L HA -0.139 4.204 4.340 0.005 0.000 0.209 73 L C 2.118 179.012 176.870 0.039 0.000 1.083 73 L CA 1.204 56.040 54.840 -0.007 0.000 0.752 73 L CB -0.270 41.820 42.059 0.052 0.000 0.899 73 L HN 0.134 nan 8.230 nan 0.000 0.433 74 K N -0.127 120.291 120.400 0.030 0.000 2.057 74 K HA -0.220 4.103 4.320 0.005 0.000 0.207 74 K C 2.076 178.700 176.600 0.041 0.000 1.049 74 K CA 1.390 57.703 56.287 0.044 0.000 0.931 74 K CB -0.110 32.403 32.500 0.021 0.000 0.714 74 K HN 0.260 nan 8.250 nan 0.000 0.440 75 E N 1.104 121.311 120.200 0.012 0.000 2.077 75 E HA -0.287 4.066 4.350 0.005 0.000 0.193 75 E C 2.213 178.821 176.600 0.013 0.000 0.989 75 E CA 1.280 57.683 56.400 0.006 0.000 0.800 75 E CB 0.102 29.794 29.700 -0.012 0.000 0.746 75 E HN 0.272 nan 8.360 nan 0.000 0.452 76 Q N 0.230 120.019 119.800 -0.018 0.000 2.061 76 Q HA -0.215 4.128 4.340 0.005 0.000 0.204 76 Q C 2.380 178.477 176.000 0.162 0.000 0.984 76 Q CA 2.425 58.190 55.803 -0.064 0.000 0.846 76 Q CB -0.182 28.390 28.738 -0.277 0.000 0.902 76 Q HN 0.480 nan 8.270 nan 0.000 0.421 77 M N -1.987 117.749 119.600 0.227 0.000 2.492 77 M HA 0.178 4.661 4.480 0.005 0.000 0.262 77 M C 1.827 178.286 176.300 0.265 0.000 1.090 77 M CA 1.314 56.856 55.300 0.403 0.000 1.110 77 M CB -0.074 32.724 32.600 0.330 0.000 1.407 77 M HN 0.118 nan 8.290 nan 0.000 0.470 78 A N 1.385 124.286 122.820 0.136 0.000 2.125 78 A HA -0.120 4.203 4.320 0.005 0.000 0.219 78 A C 2.255 179.835 177.584 -0.007 0.000 1.156 78 A CA 1.398 53.474 52.037 0.066 0.000 0.671 78 A CB -0.750 18.272 19.000 0.037 0.000 0.794 78 A HN 0.554 nan 8.150 nan 0.000 0.459 79 K N -1.137 119.209 120.400 -0.090 0.000 2.211 79 K HA -0.084 4.239 4.320 0.005 0.000 0.204 79 K C -0.572 175.679 176.600 -0.583 0.000 1.047 79 K CA 0.791 56.853 56.287 -0.375 0.000 0.935 79 K CB -0.164 32.016 32.500 -0.532 0.000 0.728 79 K HN 0.426 nan 8.250 nan 0.000 0.452 80 F N -0.271 119.716 119.950 0.061 0.000 2.613 80 F HA 0.257 4.786 4.527 0.005 0.000 0.342 80 F C 0.023 175.838 175.800 0.024 0.000 1.066 80 F CA -1.549 56.455 58.000 0.006 0.000 1.002 80 F CB 0.595 39.575 39.000 -0.035 0.000 1.319 80 F HN -0.215 nan 8.300 nan 0.000 0.495 81 D N 0.173 120.714 120.400 0.234 0.000 2.193 81 D HA 0.505 5.147 4.640 0.005 0.000 0.244 81 D C -1.261 175.125 176.300 0.143 0.000 1.064 81 D CA -0.099 53.988 54.000 0.146 0.000 0.845 81 D CB 0.926 41.791 40.800 0.109 0.000 1.148 81 D HN 0.381 nan 8.370 nan 0.000 0.464 82 Q N 0.896 120.769 119.800 0.122 0.000 2.451 82 Q HA 0.563 4.906 4.340 0.005 0.000 0.281 82 Q C -0.912 175.142 176.000 0.090 0.000 1.099 82 Q CA -0.837 55.028 55.803 0.104 0.000 0.806 82 Q CB 2.164 30.946 28.738 0.073 0.000 1.419 82 Q HN 0.257 nan 8.270 nan 0.000 0.427 83 T N 1.477 116.065 114.554 0.057 0.000 2.749 83 T HA 0.606 4.958 4.350 0.005 0.000 0.287 83 T C -0.294 174.367 174.700 -0.065 0.000 0.970 83 T CA -0.407 61.698 62.100 0.009 0.000 0.980 83 T CB 0.086 68.951 68.868 -0.005 0.000 0.924 83 T HN 0.331 nan 8.240 nan 0.000 0.456 84 I N 2.727 123.282 120.570 -0.025 0.000 2.339 84 I HA 0.345 4.518 4.170 0.005 0.000 0.290 84 I C -0.269 175.829 176.117 -0.031 0.000 0.994 84 I CA -0.696 60.583 61.300 -0.035 0.000 1.191 84 I CB 1.209 39.205 38.000 -0.007 0.000 1.343 84 I HN 0.569 nan 8.210 nan 0.000 0.458 85 C N 7.573 126.840 119.300 -0.055 0.000 2.250 85 C HA 0.505 4.968 4.460 0.005 0.000 0.319 85 C C 0.433 175.407 174.990 -0.026 0.000 1.124 85 C CA -0.714 58.287 59.018 -0.028 0.000 1.527 85 C CB -0.712 27.004 27.740 -0.040 0.000 2.001 85 C HN 0.592 nan 8.230 nan 0.000 0.435 86 L N 2.368 123.582 121.223 -0.015 0.000 2.439 86 L HA 0.374 4.717 4.340 0.005 0.000 0.259 86 L C 1.053 177.915 176.870 -0.013 0.000 1.129 86 L CA -0.149 54.676 54.840 -0.025 0.000 0.803 86 L CB 0.347 42.380 42.059 -0.044 0.000 1.161 86 L HN 0.666 nan 8.230 nan 0.000 0.462 87 E N 0.122 120.305 120.200 -0.028 0.000 2.440 87 E HA -0.245 4.108 4.350 0.005 0.000 0.246 87 E C -0.652 175.987 176.600 0.066 0.000 1.165 87 E CA 0.472 56.879 56.400 0.012 0.000 0.726 87 E CB -1.053 28.648 29.700 0.002 0.000 1.271 87 E HN 0.516 nan 8.360 nan 0.000 0.397 88 Q N -0.478 119.357 119.800 0.059 0.000 2.292 88 Q HA 0.594 4.937 4.340 0.005 0.000 0.270 88 Q C -0.860 175.186 176.000 0.077 0.000 1.024 88 Q CA -0.296 55.551 55.803 0.073 0.000 0.768 88 Q CB 2.220 30.996 28.738 0.064 0.000 1.250 88 Q HN 0.241 nan 8.270 nan 0.000 0.447 89 A N 2.747 125.628 122.820 0.102 0.000 2.249 89 A HA 0.479 4.802 4.320 0.005 0.000 0.314 89 A C -0.059 177.603 177.584 0.130 0.000 1.290 89 A CA -0.515 51.593 52.037 0.117 0.000 0.893 89 A CB 0.617 19.694 19.000 0.127 0.000 1.165 89 A HN 0.526 nan 8.150 nan 0.000 0.530 90 V N 3.746 123.747 119.914 0.146 0.000 2.485 90 V HA 0.034 4.157 4.120 0.005 0.000 0.287 90 V C 1.265 177.564 176.094 0.342 0.000 1.022 90 V CA 1.101 63.501 62.300 0.167 0.000 1.067 90 V CB 0.182 32.074 31.823 0.116 0.000 0.967 90 V HN 1.091 nan 8.190 nan 0.000 0.479 91 E N 2.940 123.309 120.200 0.281 0.000 2.465 91 E HA 0.185 4.538 4.350 0.005 0.000 0.209 91 E C 0.685 177.590 176.600 0.508 0.000 0.951 91 E CA 0.036 56.664 56.400 0.379 0.000 0.997 91 E CB 0.881 30.708 29.700 0.211 0.000 1.025 91 E HN 0.514 nan 8.360 nan 0.000 0.500 92 S N 0.566 116.370 115.700 0.174 0.000 2.575 92 S HA 0.504 4.977 4.470 0.005 0.000 0.278 92 S C -1.382 172.878 174.600 -0.566 0.000 1.139 92 S CA -0.602 57.554 58.200 -0.072 0.000 0.954 92 S CB 1.943 65.151 63.200 0.014 0.000 1.054 92 S HN 0.081 nan 8.310 nan 0.000 0.483 93 V N 5.093 124.409 119.914 -0.997 0.000 2.525 93 V HA 0.600 4.723 4.120 0.005 0.000 0.299 93 V C -0.848 175.113 176.094 -0.223 0.000 1.034 93 V CA -0.652 61.244 62.300 -0.673 0.000 0.863 93 V CB 1.619 32.888 31.823 -0.924 0.000 0.999 93 V HN 0.929 nan 8.190 nan 0.000 0.423 94 E N 3.284 123.446 120.200 -0.063 0.000 2.263 94 E HA 0.489 4.842 4.350 0.005 0.000 0.268 94 E C -0.999 175.592 176.600 -0.014 0.000 0.884 94 E CA -1.034 55.376 56.400 0.017 0.000 0.766 94 E CB 2.453 32.153 29.700 0.001 0.000 1.196 94 E HN 0.512 nan 8.360 nan 0.000 0.416 95 K N 3.607 123.942 120.400 -0.108 0.000 2.349 95 K HA 0.077 4.400 4.320 0.005 0.000 0.289 95 K C -0.248 176.218 176.600 -0.225 0.000 1.064 95 K CA 0.003 56.009 56.287 -0.469 0.000 0.947 95 K CB 0.744 32.880 32.500 -0.606 0.000 1.007 95 K HN 0.511 nan 8.250 nan 0.000 0.478 96 Q N 1.829 121.519 119.800 -0.184 0.000 2.407 96 Q HA 0.161 4.504 4.340 0.005 0.000 0.214 96 Q C 1.168 177.122 176.000 -0.077 0.000 1.043 96 Q CA -0.037 55.721 55.803 -0.075 0.000 0.983 96 Q CB 0.829 29.558 28.738 -0.016 0.000 1.211 96 Q HN 0.811 nan 8.270 nan 0.000 0.564 97 A N 1.225 124.021 122.820 -0.041 0.000 1.972 97 A HA -0.186 4.137 4.320 0.005 0.000 0.219 97 A C 1.207 178.769 177.584 -0.036 0.000 1.169 97 A CA 1.905 53.922 52.037 -0.034 0.000 0.635 97 A CB -0.485 18.504 19.000 -0.019 0.000 0.810 97 A HN 0.842 nan 8.150 nan 0.000 0.446 98 D N -2.052 118.326 120.400 -0.037 0.000 2.324 98 D HA 0.271 4.914 4.640 0.005 0.000 0.235 98 D C 1.174 177.452 176.300 -0.038 0.000 1.095 98 D CA 0.895 54.875 54.000 -0.033 0.000 0.871 98 D CB -0.616 40.166 40.800 -0.031 0.000 0.906 98 D HN 0.714 nan 8.370 nan 0.000 0.522 99 G N -0.600 108.159 108.800 -0.069 0.000 2.253 99 G HA2 -0.288 3.675 3.960 0.005 0.000 0.251 99 G HA3 -0.288 3.675 3.960 0.005 0.000 0.251 99 G C 0.256 175.068 174.900 -0.147 0.000 0.998 99 G CA 0.251 45.296 45.100 -0.091 0.000 0.621 99 G HN 0.409 nan 8.290 nan 0.000 0.524 100 V N 1.923 121.793 119.914 -0.073 0.000 2.555 100 V HA 0.526 4.649 4.120 0.005 0.000 0.286 100 V C 0.684 176.757 176.094 -0.034 0.000 1.044 100 V CA -0.321 61.992 62.300 0.022 0.000 1.026 100 V CB 0.739 32.614 31.823 0.086 0.000 0.981 100 V HN 0.215 nan 8.190 nan 0.000 0.480 101 F N 3.985 123.975 119.950 0.068 0.000 2.412 101 F HA 0.391 4.921 4.527 0.005 0.000 0.348 101 F C 0.546 176.346 175.800 0.001 0.000 1.102 101 F CA -0.037 57.952 58.000 -0.017 0.000 1.196 101 F CB 0.751 39.667 39.000 -0.139 0.000 1.144 101 F HN 0.344 nan 8.300 nan 0.000 0.541 102 K N 4.246 124.700 120.400 0.090 0.000 2.274 102 K HA 0.645 4.968 4.320 0.005 0.000 0.262 102 K C -1.834 174.659 176.600 -0.178 0.000 0.961 102 K CA -0.671 55.544 56.287 -0.119 0.000 0.833 102 K CB 0.893 33.365 32.500 -0.048 0.000 1.102 102 K HN 0.541 nan 8.250 nan 0.000 0.436 103 L N 4.146 125.220 121.223 -0.249 0.000 2.333 103 L HA 0.456 4.799 4.340 0.005 0.000 0.280 103 L C -0.923 175.869 176.870 -0.130 0.000 1.004 103 L CA -0.842 53.869 54.840 -0.215 0.000 0.820 103 L CB 1.933 43.862 42.059 -0.216 0.000 1.247 103 L HN 0.281 nan 8.230 nan 0.000 0.416 104 V N 1.113 120.966 119.914 -0.102 0.000 2.495 104 V HA 0.756 4.879 4.120 0.005 0.000 0.298 104 V C 0.353 176.467 176.094 0.033 0.000 1.031 104 V CA -0.493 61.790 62.300 -0.028 0.000 0.871 104 V CB 1.780 33.586 31.823 -0.030 0.000 0.988 104 V HN 0.919 nan 8.190 nan 0.000 0.432 105 T N 0.144 114.743 114.554 0.074 0.000 2.844 105 T HA 0.268 4.621 4.350 0.005 0.000 0.274 105 T C 1.111 175.859 174.700 0.080 0.000 0.991 105 T CA -0.219 61.937 62.100 0.093 0.000 0.983 105 T CB 1.005 69.945 68.868 0.119 0.000 1.310 105 T HN 0.596 nan 8.240 nan 0.000 0.596 106 N N 0.435 119.187 118.700 0.087 0.000 2.453 106 N HA -0.099 4.644 4.740 0.005 0.000 0.183 106 N C 0.887 176.436 175.510 0.065 0.000 1.041 106 N CA 0.906 54.002 53.050 0.076 0.000 0.900 106 N CB -0.167 38.371 38.487 0.085 0.000 0.961 106 N HN 0.655 nan 8.380 nan 0.000 0.443 107 E N -0.294 119.946 120.200 0.067 0.000 2.441 107 E HA 0.171 4.524 4.350 0.005 0.000 0.212 107 E C -0.257 176.356 176.600 0.021 0.000 0.840 107 E CA 0.118 56.550 56.400 0.052 0.000 1.143 107 E CB 1.369 31.108 29.700 0.066 0.000 1.153 107 E HN 0.527 nan 8.360 nan 0.000 0.539 108 E N 0.153 120.359 120.200 0.011 0.000 2.375 108 E HA 0.279 4.632 4.350 0.005 0.000 0.280 108 E C -1.410 175.068 176.600 -0.204 0.000 0.972 108 E CA -0.222 56.111 56.400 -0.112 0.000 0.782 108 E CB 1.841 31.453 29.700 -0.147 0.000 1.229 108 E HN -0.214 nan 8.360 nan 0.000 0.439 109 T N 3.065 117.425 114.554 -0.323 0.000 2.795 109 T HA 0.446 4.799 4.350 0.005 0.000 0.282 109 T C -0.880 173.465 174.700 -0.592 0.000 0.980 109 T CA -0.568 61.331 62.100 -0.335 0.000 1.012 109 T CB 0.532 69.275 68.868 -0.208 0.000 0.936 109 T HN 0.278 nan 8.240 nan 0.000 0.457 110 H N 1.542 120.379 119.070 -0.389 0.000 2.797 110 H HA 0.447 5.006 4.556 0.005 0.000 0.372 110 H C -1.288 173.683 175.328 -0.596 0.000 1.168 110 H CA -0.527 55.327 56.048 -0.324 0.000 1.163 110 H CB 1.828 31.475 29.762 -0.193 0.000 1.778 110 H HN 0.542 nan 8.280 nan 0.000 0.551 111 Y N -0.230 120.179 120.300 0.182 0.000 2.499 111 Y HA 0.430 4.983 4.550 0.005 0.000 0.347 111 Y C 0.160 176.168 175.900 0.180 0.000 0.987 111 Y CA -0.530 57.657 58.100 0.146 0.000 1.044 111 Y CB 2.563 41.088 38.460 0.109 0.000 1.245 111 Y HN 0.455 nan 8.280 nan 0.000 0.461 112 S N 0.758 116.646 115.700 0.313 0.000 2.537 112 S HA 0.330 4.803 4.470 0.005 0.000 0.271 112 S C 0.004 174.789 174.600 0.307 0.000 1.148 112 S CA -0.875 57.472 58.200 0.246 0.000 0.868 112 S CB 1.336 64.593 63.200 0.095 0.000 1.115 112 S HN 0.764 nan 8.310 nan 0.000 0.461 113 K N 0.673 121.230 120.400 0.263 0.000 2.103 113 K HA 0.058 4.381 4.320 0.005 0.000 0.204 113 K C 0.674 177.542 176.600 0.447 0.000 1.052 113 K CA 1.162 57.650 56.287 0.334 0.000 0.945 113 K CB 0.008 32.654 32.500 0.243 0.000 0.722 113 K HN 0.773 nan 8.250 nan 0.000 0.443 114 T N -2.400 112.268 114.554 0.191 0.000 2.896 114 T HA 0.565 4.918 4.350 0.005 0.000 0.297 114 T C -0.667 173.815 174.700 -0.363 0.000 1.108 114 T CA -0.983 61.082 62.100 -0.058 0.000 1.004 114 T CB 2.197 71.102 68.868 0.063 0.000 1.159 114 T HN -0.235 nan 8.240 nan 0.000 0.499 115 V N 2.050 121.558 119.914 -0.677 0.000 2.588 115 V HA 0.565 4.688 4.120 0.005 0.000 0.304 115 V C -0.622 175.316 176.094 -0.260 0.000 1.042 115 V CA -0.892 61.009 62.300 -0.665 0.000 0.877 115 V CB 1.636 32.643 31.823 -1.360 0.000 0.996 115 V HN 0.890 nan 8.190 nan 0.000 0.425 116 I N 5.466 125.979 120.570 -0.094 0.000 2.411 116 I HA 0.492 4.665 4.170 0.005 0.000 0.284 116 I C -0.478 175.710 176.117 0.117 0.000 1.012 116 I CA -0.377 60.978 61.300 0.092 0.000 1.119 116 I CB 1.902 39.932 38.000 0.050 0.000 1.261 116 I HN 0.533 nan 8.210 nan 0.000 0.448 117 I N 6.546 127.267 120.570 0.251 0.000 2.325 117 I HA 0.274 4.447 4.170 0.005 0.000 0.291 117 I C 0.332 176.557 176.117 0.179 0.000 1.019 117 I CA 0.200 61.650 61.300 0.250 0.000 1.302 117 I CB 0.977 39.227 38.000 0.417 0.000 1.401 117 I HN 0.697 nan 8.210 nan 0.000 0.485 118 T N 3.452 118.090 114.554 0.139 0.000 3.516 118 T HA 0.441 4.794 4.350 0.005 0.000 0.245 118 T C 0.564 175.323 174.700 0.099 0.000 1.077 118 T CA -0.078 62.093 62.100 0.118 0.000 1.222 118 T CB 0.896 69.838 68.868 0.122 0.000 1.045 118 T HN 0.616 nan 8.240 nan 0.000 0.585 119 A N 0.646 123.519 122.820 0.090 0.000 2.218 119 A HA 0.660 4.983 4.320 0.005 0.000 0.209 119 A C 1.922 179.516 177.584 0.016 0.000 1.168 119 A CA 0.616 52.691 52.037 0.062 0.000 0.804 119 A CB -0.968 18.070 19.000 0.064 0.000 0.834 119 A HN 1.452 nan 8.150 nan 0.000 0.482 120 G N 0.755 109.566 108.800 0.018 0.000 2.602 120 G HA2 -0.383 3.580 3.960 0.005 0.000 0.310 120 G HA3 -0.383 3.580 3.960 0.005 0.000 0.310 120 G C 0.559 175.427 174.900 -0.053 0.000 1.183 120 G CA 0.436 45.531 45.100 -0.008 0.000 0.979 120 G HN 0.458 nan 8.290 nan 0.000 0.545 121 N N 3.339 121.975 118.700 -0.107 0.000 2.270 121 N HA 0.427 5.170 4.740 0.005 0.000 0.198 121 N C 1.042 176.450 175.510 -0.170 0.000 1.117 121 N CA 1.797 54.765 53.050 -0.137 0.000 0.845 121 N CB 0.626 39.019 38.487 -0.156 0.000 0.980 121 N HN 1.875 nan 8.380 nan 0.000 0.486 122 G N 0.212 108.917 108.800 -0.158 0.000 2.498 122 G HA2 0.051 4.014 3.960 0.005 0.000 0.651 122 G HA3 0.051 4.014 3.960 0.005 0.000 0.651 122 G C -0.952 173.850 174.900 -0.163 0.000 1.284 122 G CA -0.537 44.482 45.100 -0.134 0.000 0.950 122 G HN 0.315 nan 8.290 nan 0.000 0.511 123 A N -0.399 122.376 122.820 -0.075 0.000 2.492 123 A HA 0.602 4.925 4.320 0.005 0.000 0.254 123 A C 0.038 177.617 177.584 -0.009 0.000 1.091 123 A CA 0.075 52.114 52.037 0.003 0.000 0.768 123 A CB -0.234 18.809 19.000 0.073 0.000 1.028 123 A HN 1.220 nan 8.150 nan 0.000 0.498 124 F N 2.274 122.279 119.950 0.091 0.000 2.504 124 F HA 0.302 4.832 4.527 0.005 0.000 0.369 124 F C 0.982 176.918 175.800 0.227 0.000 1.082 124 F CA 1.152 59.234 58.000 0.135 0.000 1.216 124 F CB 0.866 39.902 39.000 0.060 0.000 1.108 124 F HN 0.477 nan 8.300 nan 0.000 0.554 125 K N 5.015 125.709 120.400 0.491 0.000 2.469 125 K HA 0.394 4.717 4.320 0.005 0.000 0.254 125 K C -2.760 174.067 176.600 0.378 0.000 0.939 125 K CA -2.070 54.453 56.287 0.392 0.000 0.812 125 K CB 2.385 34.992 32.500 0.179 0.000 1.301 125 K HN 0.178 nan 8.250 nan 0.000 0.433 126 P HA 0.055 nan 4.420 nan 0.000 0.269 126 P C -0.754 176.376 177.300 -0.283 0.000 1.209 126 P CA -0.111 62.781 63.100 -0.347 0.000 0.776 126 P CB 0.541 31.863 31.700 -0.630 0.000 0.876 127 R N 2.424 122.782 120.500 -0.237 0.000 2.449 127 R HA 0.127 4.470 4.340 0.005 0.000 0.296 127 R C 0.637 176.883 176.300 -0.090 0.000 1.047 127 R CA -0.020 56.031 56.100 -0.081 0.000 1.018 127 R CB 0.321 30.648 30.300 0.045 0.000 0.962 127 R HN 0.380 nan 8.270 nan 0.000 0.428 128 K N 2.382 122.716 120.400 -0.109 0.000 2.118 128 K HA 0.172 4.495 4.320 0.005 0.000 0.264 128 K C 0.021 176.724 176.600 0.172 0.000 1.000 128 K CA -1.009 55.223 56.287 -0.092 0.000 0.929 128 K CB 0.805 33.213 32.500 -0.155 0.000 1.021 128 K HN 0.240 nan 8.250 nan 0.000 0.463 129 L N 1.815 123.198 121.223 0.266 0.000 2.462 129 L HA 0.011 4.353 4.340 0.005 0.000 0.272 129 L C 0.539 177.507 176.870 0.163 0.000 1.166 129 L CA 0.713 55.675 54.840 0.204 0.000 0.880 129 L CB 0.055 42.176 42.059 0.103 0.000 1.142 129 L HN 0.598 nan 8.230 nan 0.000 0.473 130 E N 4.753 125.049 120.200 0.161 0.000 2.232 130 E HA 0.266 4.619 4.350 0.005 0.000 0.296 130 E C -1.447 175.207 176.600 0.090 0.000 1.372 130 E CA -0.337 56.126 56.400 0.105 0.000 1.527 130 E CB -0.051 29.702 29.700 0.088 0.000 1.424 130 E HN 0.420 nan 8.360 nan 0.000 0.485 131 L N 2.635 123.911 121.223 0.089 0.000 2.385 131 L HA 0.138 4.480 4.340 0.005 0.000 0.273 131 L C 1.272 178.182 176.870 0.067 0.000 0.990 131 L CA -0.511 54.375 54.840 0.077 0.000 0.821 131 L CB 1.815 43.925 42.059 0.085 0.000 1.279 131 L HN 0.205 nan 8.230 nan 0.000 0.412 132 E N 1.846 122.076 120.200 0.050 0.000 2.136 132 E HA -0.274 4.079 4.350 0.005 0.000 0.208 132 E C -0.117 176.498 176.600 0.025 0.000 1.035 132 E CA 1.956 58.377 56.400 0.034 0.000 0.838 132 E CB -0.178 29.537 29.700 0.025 0.000 0.748 132 E HN 0.646 nan 8.360 nan 0.000 0.459 133 N N 0.600 119.320 118.700 0.034 0.000 2.328 133 N HA 0.318 5.061 4.740 0.005 0.000 0.247 133 N C 0.902 176.411 175.510 -0.002 0.000 1.165 133 N CA 0.585 53.626 53.050 -0.016 0.000 0.873 133 N CB 1.054 39.515 38.487 -0.044 0.000 1.125 133 N HN 0.255 nan 8.380 nan 0.000 0.513 134 A N 1.299 124.172 122.820 0.088 0.000 1.930 134 A HA -0.126 4.197 4.320 0.005 0.000 0.217 134 A C 2.033 179.691 177.584 0.123 0.000 1.175 134 A CA 1.092 53.235 52.037 0.176 0.000 0.627 134 A CB -0.176 18.916 19.000 0.152 0.000 0.815 134 A HN 0.263 nan 8.150 nan 0.000 0.443 135 E N -0.584 119.646 120.200 0.050 0.000 2.118 135 E HA -0.286 4.067 4.350 0.005 0.000 0.195 135 E C 2.175 178.749 176.600 -0.044 0.000 0.992 135 E CA 1.240 57.658 56.400 0.030 0.000 0.804 135 E CB -0.235 29.472 29.700 0.011 0.000 0.741 135 E HN 0.816 nan 8.360 nan 0.000 0.458 136 Q N 0.149 119.844 119.800 -0.175 0.000 2.217 136 Q HA -0.228 4.115 4.340 0.005 0.000 0.209 136 Q C 1.081 176.881 176.000 -0.334 0.000 0.988 136 Q CA 1.554 57.164 55.803 -0.322 0.000 0.878 136 Q CB -0.048 28.364 28.738 -0.542 0.000 0.909 136 Q HN 0.402 nan 8.270 nan 0.000 0.424 137 Y N 0.560 120.848 120.300 -0.020 0.000 2.482 137 Y HA 0.247 4.800 4.550 0.005 0.000 0.270 137 Y C 0.140 176.001 175.900 -0.065 0.000 1.152 137 Y CA -0.119 57.950 58.100 -0.051 0.000 1.292 137 Y CB 0.347 38.761 38.460 -0.077 0.000 1.070 137 Y HN 0.041 nan 8.280 nan 0.000 0.528 138 E N 0.179 120.435 120.200 0.092 0.000 2.376 138 E HA 0.269 4.622 4.350 0.005 0.000 0.266 138 E C 1.055 177.684 176.600 0.047 0.000 1.009 138 E CA 0.822 57.268 56.400 0.077 0.000 0.902 138 E CB 0.420 30.194 29.700 0.123 0.000 0.972 138 E HN 0.506 nan 8.360 nan 0.000 0.439 139 G N 3.049 111.869 108.800 0.034 0.000 2.195 139 G HA2 -0.304 3.659 3.960 0.005 0.000 0.246 139 G HA3 -0.304 3.659 3.960 0.005 0.000 0.246 139 G C 0.636 175.543 174.900 0.012 0.000 0.984 139 G CA 0.604 45.723 45.100 0.033 0.000 0.633 139 G HN 0.497 nan 8.290 nan 0.000 0.525 140 K N -0.208 120.186 120.400 -0.009 0.000 4.259 140 K HA 0.263 4.586 4.320 0.005 0.000 0.182 140 K C 1.247 177.785 176.600 -0.103 0.000 1.151 140 K CA 0.226 56.508 56.287 -0.008 0.000 1.809 140 K CB -0.136 32.400 32.500 0.059 0.000 2.506 140 K HN 0.225 nan 8.250 nan 0.000 0.516 141 N N 1.221 119.830 118.700 -0.151 0.000 2.282 141 N HA 0.073 4.816 4.740 0.005 0.000 0.240 141 N C -0.748 174.460 175.510 -0.503 0.000 1.182 141 N CA -0.162 52.718 53.050 -0.283 0.000 0.874 141 N CB 0.186 38.630 38.487 -0.072 0.000 1.126 141 N HN 0.093 nan 8.380 nan 0.000 0.516 142 L N 2.152 123.081 121.223 -0.490 0.000 2.265 142 L HA 0.405 4.748 4.340 0.005 0.000 0.289 142 L C -1.036 175.480 176.870 -0.589 0.000 1.033 142 L CA -0.504 54.058 54.840 -0.464 0.000 0.814 142 L CB 0.419 42.343 42.059 -0.225 0.000 1.203 142 L HN 0.153 nan 8.230 nan 0.000 0.423 143 H N 5.161 124.070 119.070 -0.267 0.000 2.489 143 H HA 0.230 4.789 4.556 0.005 0.000 0.343 143 H C -0.650 174.420 175.328 -0.430 0.000 1.086 143 H CA -0.277 55.647 56.048 -0.205 0.000 1.198 143 H CB 1.428 31.153 29.762 -0.061 0.000 1.490 143 H HN 0.639 nan 8.280 nan 0.000 0.504 144 Y N 0.583 120.858 120.300 -0.042 0.000 2.500 144 Y HA 0.124 4.677 4.550 0.005 0.000 0.284 144 Y C 0.281 175.986 175.900 -0.325 0.000 1.118 144 Y CA 0.280 58.225 58.100 -0.258 0.000 1.241 144 Y CB 0.654 38.882 38.460 -0.387 0.000 1.171 144 Y HN 0.364 nan 8.280 nan 0.000 0.540 145 F N -0.292 119.778 119.950 0.199 0.000 2.469 145 F HA 0.562 5.092 4.527 0.005 0.000 0.332 145 F C -0.370 175.423 175.800 -0.012 0.000 1.103 145 F CA -1.814 56.264 58.000 0.130 0.000 0.979 145 F CB 1.317 40.420 39.000 0.171 0.000 1.137 145 F HN -0.509 nan 8.300 nan 0.000 0.463 146 V N 3.529 123.454 119.914 0.017 0.000 2.495 146 V HA 0.336 4.459 4.120 0.005 0.000 0.298 146 V C -0.308 175.642 176.094 -0.239 0.000 1.031 146 V CA -0.532 61.562 62.300 -0.342 0.000 0.871 146 V CB 1.677 32.818 31.823 -1.136 0.000 0.988 146 V HN 0.851 nan 8.190 nan 0.000 0.432 147 D N 2.030 122.361 120.400 -0.115 0.000 3.050 147 D HA 0.070 4.713 4.640 0.005 0.000 0.281 147 D C 0.402 176.710 176.300 0.015 0.000 1.246 147 D CA 0.012 54.020 54.000 0.014 0.000 1.073 147 D CB -0.025 40.800 40.800 0.043 0.000 1.382 147 D HN 0.483 nan 8.370 nan 0.000 0.433 148 D N 0.407 120.779 120.400 -0.047 0.000 2.339 148 D HA 0.206 4.848 4.640 0.005 0.000 0.241 148 D C 1.289 177.554 176.300 -0.057 0.000 1.183 148 D CA -0.190 53.779 54.000 -0.052 0.000 0.859 148 D CB 0.884 41.621 40.800 -0.105 0.000 1.067 148 D HN 0.023 nan 8.370 nan 0.000 0.484 149 L N 2.661 123.919 121.223 0.058 0.000 2.141 149 L HA -0.111 4.232 4.340 0.005 0.000 0.209 149 L C 2.038 178.962 176.870 0.091 0.000 1.094 149 L CA 0.628 55.566 54.840 0.163 0.000 0.763 149 L CB -0.160 42.011 42.059 0.188 0.000 0.908 149 L HN 0.486 nan 8.230 nan 0.000 0.437 150 Q N 0.754 120.550 119.800 -0.008 0.000 2.364 150 Q HA -0.167 4.176 4.340 0.005 0.000 0.207 150 Q C 2.014 177.941 176.000 -0.122 0.000 0.970 150 Q CA 0.995 56.778 55.803 -0.033 0.000 0.888 150 Q CB -0.082 28.640 28.738 -0.027 0.000 0.951 150 Q HN 0.642 nan 8.270 nan 0.000 0.469 151 K N -0.857 119.365 120.400 -0.296 0.000 2.362 151 K HA -0.061 4.262 4.320 0.005 0.000 0.200 151 K C 0.856 177.161 176.600 -0.492 0.000 1.046 151 K CA 0.911 56.931 56.287 -0.445 0.000 0.952 151 K CB -0.143 31.983 32.500 -0.622 0.000 0.753 151 K HN 0.018 nan 8.250 nan 0.000 0.466 152 F N 1.763 121.662 119.950 -0.085 0.000 2.693 152 F HA 0.343 4.873 4.527 0.005 0.000 0.303 152 F C 0.768 176.543 175.800 -0.043 0.000 1.097 152 F CA -0.956 56.999 58.000 -0.075 0.000 1.330 152 F CB -0.083 38.855 39.000 -0.104 0.000 1.067 152 F HN -0.022 nan 8.300 nan 0.000 0.565 153 A N 0.520 123.384 122.820 0.073 0.000 2.545 153 A HA 0.398 4.721 4.320 0.005 0.000 0.253 153 A C 1.582 179.191 177.584 0.043 0.000 1.074 153 A CA 0.666 52.734 52.037 0.051 0.000 0.760 153 A CB -0.855 18.155 19.000 0.017 0.000 1.005 153 A HN 0.958 nan 8.150 nan 0.000 0.506 154 G N 2.342 111.168 108.800 0.043 0.000 2.179 154 G HA2 -0.251 3.712 3.960 0.005 0.000 0.257 154 G HA3 -0.251 3.712 3.960 0.005 0.000 0.257 154 G C 0.260 175.181 174.900 0.035 0.000 1.010 154 G CA 0.860 45.978 45.100 0.030 0.000 0.736 154 G HN 0.969 nan 8.290 nan 0.000 0.513 155 R N -0.957 119.577 120.500 0.056 0.000 2.832 155 R HA 0.629 4.971 4.340 0.005 0.000 0.271 155 R C 0.241 176.565 176.300 0.041 0.000 0.996 155 R CA -1.033 55.104 56.100 0.061 0.000 0.977 155 R CB 1.102 31.468 30.300 0.109 0.000 1.168 155 R HN 0.217 nan 8.270 nan 0.000 0.482 156 R N 1.144 121.657 120.500 0.023 0.000 2.210 156 R HA 0.273 4.616 4.340 0.005 0.000 0.338 156 R C -0.810 175.479 176.300 -0.019 0.000 1.062 156 R CA -0.328 55.769 56.100 -0.005 0.000 0.902 156 R CB 0.817 31.109 30.300 -0.014 0.000 1.050 156 R HN 0.173 nan 8.270 nan 0.000 0.461 157 V N 2.322 122.204 119.914 -0.054 0.000 2.495 157 V HA 0.612 4.735 4.120 0.005 0.000 0.298 157 V C -0.063 175.962 176.094 -0.115 0.000 1.031 157 V CA -0.893 61.339 62.300 -0.114 0.000 0.871 157 V CB 1.761 33.446 31.823 -0.230 0.000 0.988 157 V HN 0.856 nan 8.190 nan 0.000 0.432 158 A N 5.961 128.709 122.820 -0.121 0.000 2.330 158 A HA 0.921 5.244 4.320 0.005 0.000 0.327 158 A C -0.803 176.704 177.584 -0.128 0.000 1.155 158 A CA -0.533 51.440 52.037 -0.107 0.000 0.803 158 A CB 0.779 19.721 19.000 -0.097 0.000 1.208 158 A HN 0.770 nan 8.150 nan 0.000 0.477 159 I N 2.676 123.192 120.570 -0.091 0.000 2.436 159 I HA 0.328 4.501 4.170 0.005 0.000 0.289 159 I C -0.760 175.342 176.117 -0.026 0.000 1.010 159 I CA -0.343 60.907 61.300 -0.083 0.000 1.098 159 I CB 1.767 39.740 38.000 -0.045 0.000 1.266 159 I HN 0.478 nan 8.210 nan 0.000 0.434 160 L N 5.765 126.946 121.223 -0.070 0.000 2.295 160 L HA 0.887 5.230 4.340 0.005 0.000 0.285 160 L C 0.470 177.418 176.870 0.130 0.000 1.035 160 L CA -0.394 54.449 54.840 0.005 0.000 0.806 160 L CB 1.349 43.281 42.059 -0.212 0.000 1.214 160 L HN 0.905 nan 8.230 nan 0.000 0.426 161 G N 1.584 110.590 108.800 0.342 0.000 2.357 161 G HA2 0.185 4.148 3.960 0.005 0.000 0.643 161 G HA3 0.185 4.148 3.960 0.005 0.000 0.643 161 G C -0.147 174.826 174.900 0.121 0.000 1.358 161 G CA -0.337 44.973 45.100 0.349 0.000 0.986 161 G HN 0.836 nan 8.290 nan 0.000 0.620 162 G N -0.748 107.954 108.800 -0.163 0.000 3.695 162 G HA2 0.677 4.640 3.960 0.005 0.000 0.277 162 G HA3 0.677 4.640 3.960 0.005 0.000 0.277 162 G C 0.692 175.515 174.900 -0.129 0.000 1.001 162 G CA 1.182 45.955 45.100 -0.545 0.000 0.837 162 G HN 1.437 nan 8.290 nan 0.000 0.492 163 G N -0.362 108.421 108.800 -0.028 0.000 2.537 163 G HA2 0.362 4.325 3.960 0.005 0.000 0.297 163 G HA3 0.362 4.325 3.960 0.005 0.000 0.297 163 G C 0.401 175.281 174.900 -0.033 0.000 1.310 163 G CA -0.212 44.881 45.100 -0.011 0.000 1.027 163 G HN -0.039 nan 8.290 nan 0.000 0.505 164 D N -0.581 119.758 120.400 -0.101 0.000 2.178 164 D HA -0.135 4.508 4.640 0.005 0.000 0.201 164 D C 2.479 178.700 176.300 -0.132 0.000 0.980 164 D CA 1.479 55.368 54.000 -0.185 0.000 0.842 164 D CB 0.067 40.675 40.800 -0.320 0.000 0.948 164 D HN 0.257 nan 8.370 nan 0.000 0.472 165 S N 0.333 116.012 115.700 -0.036 0.000 2.348 165 S HA -0.158 4.315 4.470 0.005 0.000 0.221 165 S C 2.097 176.751 174.600 0.090 0.000 1.033 165 S CA 1.591 59.804 58.200 0.022 0.000 1.010 165 S CB -0.109 63.218 63.200 0.211 0.000 0.891 165 S HN 0.279 nan 8.310 nan 0.000 0.442 166 A N 0.681 123.576 122.820 0.124 0.000 1.902 166 A HA -0.024 4.299 4.320 0.005 0.000 0.217 166 A C 2.329 179.952 177.584 0.065 0.000 1.181 166 A CA 1.859 53.981 52.037 0.142 0.000 0.623 166 A CB -1.007 18.069 19.000 0.127 0.000 0.818 166 A HN 0.455 nan 8.150 nan 0.000 0.443 167 V N 0.590 120.488 119.914 -0.027 0.000 2.307 167 V HA -0.227 3.896 4.120 0.005 0.000 0.245 167 V C 2.186 178.203 176.094 -0.128 0.000 1.045 167 V CA 2.237 64.460 62.300 -0.128 0.000 1.024 167 V CB -0.896 30.799 31.823 -0.213 0.000 0.651 167 V HN 0.476 nan 8.190 nan 0.000 0.449 168 D N -0.782 119.512 120.400 -0.176 0.000 2.104 168 D HA -0.200 4.443 4.640 0.005 0.000 0.194 168 D C 1.958 178.132 176.300 -0.211 0.000 0.994 168 D CA 1.526 55.370 54.000 -0.260 0.000 0.830 168 D CB -0.336 40.202 40.800 -0.437 0.000 0.959 168 D HN 0.621 nan 8.370 nan 0.000 0.452 169 W N 1.430 122.700 121.300 -0.050 0.000 2.388 169 W HA -0.023 4.640 4.660 0.005 0.000 0.294 169 W C 2.580 179.042 176.519 -0.095 0.000 1.212 169 W CA 0.672 57.978 57.345 -0.065 0.000 1.271 169 W CB -0.184 29.230 29.460 -0.076 0.000 1.126 169 W HN -0.070 nan 8.180 nan 0.000 0.535 170 A N 0.314 123.200 122.820 0.110 0.000 1.933 170 A HA -0.172 4.151 4.320 0.005 0.000 0.218 170 A C 1.906 179.484 177.584 -0.010 0.000 1.175 170 A CA 1.378 53.424 52.037 0.014 0.000 0.628 170 A CB -0.931 18.049 19.000 -0.033 0.000 0.814 170 A HN 0.314 nan 8.150 nan 0.000 0.444 171 L N -1.465 119.741 121.223 -0.030 0.000 2.109 171 L HA -0.104 4.239 4.340 0.005 0.000 0.207 171 L C 2.789 179.658 176.870 -0.002 0.000 1.086 171 L CA 1.154 55.971 54.840 -0.039 0.000 0.760 171 L CB -0.373 41.645 42.059 -0.069 0.000 0.910 171 L HN 0.393 nan 8.230 nan 0.000 0.437 172 M N -0.798 118.822 119.600 0.033 0.000 2.254 172 M HA -0.145 4.338 4.480 0.005 0.000 0.265 172 M C 2.065 178.423 176.300 0.097 0.000 1.066 172 M CA 1.492 56.839 55.300 0.079 0.000 1.123 172 M CB -0.028 32.661 32.600 0.148 0.000 1.388 172 M HN 0.242 nan 8.290 nan 0.000 0.425 173 L N -0.665 120.609 121.223 0.086 0.000 2.341 173 L HA -0.085 4.258 4.340 0.005 0.000 0.214 173 L C 2.499 179.381 176.870 0.021 0.000 1.115 173 L CA 0.444 55.312 54.840 0.047 0.000 0.820 173 L CB -0.525 41.517 42.059 -0.028 0.000 0.944 173 L HN 0.311 nan 8.230 nan 0.000 0.452 174 E N 1.423 121.629 120.200 0.010 0.000 2.070 174 E HA -0.216 4.137 4.350 0.005 0.000 0.197 174 E C -0.629 175.976 176.600 0.008 0.000 1.004 174 E CA 1.677 58.076 56.400 -0.002 0.000 0.805 174 E CB -0.774 28.919 29.700 -0.013 0.000 0.744 174 E HN 0.352 nan 8.360 nan 0.000 0.451 175 P HA 0.022 nan 4.420 nan 0.000 0.241 175 P C 1.401 178.717 177.300 0.027 0.000 1.191 175 P CA 0.741 63.852 63.100 0.018 0.000 0.771 175 P CB 0.070 31.782 31.700 0.019 0.000 0.929 176 I N -0.933 119.660 120.570 0.038 0.000 2.947 176 I HA 0.129 4.302 4.170 0.005 0.000 0.263 176 I C 1.324 177.471 176.117 0.051 0.000 1.130 176 I CA -0.041 61.289 61.300 0.051 0.000 1.448 176 I CB -0.256 37.791 38.000 0.078 0.000 1.222 176 I HN -0.171 nan 8.210 nan 0.000 0.453 177 A N 0.847 123.695 122.820 0.046 0.000 2.313 177 A HA 0.102 4.425 4.320 0.005 0.000 0.261 177 A C 1.364 178.962 177.584 0.022 0.000 1.090 177 A CA -0.153 51.909 52.037 0.042 0.000 0.807 177 A CB 0.506 19.516 19.000 0.016 0.000 1.055 177 A HN 0.219 nan 8.150 nan 0.000 0.492 178 K N -0.064 120.349 120.400 0.020 0.000 2.026 178 K HA -0.130 4.193 4.320 0.005 0.000 0.208 178 K C 0.283 176.884 176.600 0.000 0.000 1.048 178 K CA 1.897 58.190 56.287 0.010 0.000 0.929 178 K CB -0.062 32.444 32.500 0.009 0.000 0.713 178 K HN 0.870 nan 8.250 nan 0.000 0.439 179 E N -0.923 119.273 120.200 -0.007 0.000 2.366 179 E HA 0.394 4.747 4.350 0.005 0.000 0.278 179 E C -1.485 175.096 176.600 -0.031 0.000 0.923 179 E CA -1.154 55.236 56.400 -0.017 0.000 0.761 179 E CB 2.218 31.907 29.700 -0.019 0.000 1.231 179 E HN -0.130 nan 8.360 nan 0.000 0.443 180 V N 1.363 121.256 119.914 -0.035 0.000 2.588 180 V HA 0.532 4.655 4.120 0.005 0.000 0.304 180 V C -0.679 175.390 176.094 -0.043 0.000 1.042 180 V CA -0.687 61.582 62.300 -0.051 0.000 0.877 180 V CB 1.865 33.658 31.823 -0.051 0.000 0.996 180 V HN 0.775 nan 8.190 nan 0.000 0.425 181 S N 4.491 120.162 115.700 -0.049 0.000 2.513 181 S HA 0.729 5.202 4.470 0.005 0.000 0.299 181 S C -0.627 173.963 174.600 -0.016 0.000 1.087 181 S CA -0.454 57.725 58.200 -0.034 0.000 1.012 181 S CB 1.988 65.158 63.200 -0.050 0.000 1.044 181 S HN 0.705 nan 8.310 nan 0.000 0.485 182 I N 2.969 123.555 120.570 0.028 0.000 2.406 182 I HA 0.551 4.724 4.170 0.005 0.000 0.290 182 I C -1.814 174.395 176.117 0.153 0.000 0.999 182 I CA -1.127 60.227 61.300 0.091 0.000 1.124 182 I CB 0.775 38.845 38.000 0.117 0.000 1.289 182 I HN 0.524 nan 8.210 nan 0.000 0.441 183 I N 7.605 128.267 120.570 0.154 0.000 2.382 183 I HA 0.395 4.568 4.170 0.005 0.000 0.286 183 I C -0.676 175.595 176.117 0.256 0.000 1.002 183 I CA -0.253 61.150 61.300 0.171 0.000 1.135 183 I CB 1.290 39.348 38.000 0.096 0.000 1.288 183 I HN 0.496 nan 8.210 nan 0.000 0.448 184 H N 4.737 123.859 119.070 0.086 0.000 2.806 184 H HA 0.497 5.056 4.556 0.005 0.000 0.367 184 H C 0.311 175.596 175.328 -0.072 0.000 1.136 184 H CA -1.337 54.677 56.048 -0.058 0.000 1.178 184 H CB 1.596 31.127 29.762 -0.386 0.000 1.718 184 H HN 0.564 nan 8.280 nan 0.000 0.540 185 R N 2.442 122.613 120.500 -0.548 0.000 2.313 185 R HA 0.293 4.636 4.340 0.005 0.000 0.199 185 R C -0.285 175.675 176.300 -0.566 0.000 0.958 185 R CA 0.240 56.080 56.100 -0.433 0.000 1.047 185 R CB 0.351 30.496 30.300 -0.259 0.000 0.955 185 R HN 0.300 nan 8.270 nan 0.000 0.481 186 R N -0.126 119.791 120.500 -0.972 0.000 2.808 186 R HA 0.209 4.552 4.340 0.005 0.000 0.272 186 R C -0.499 175.552 176.300 -0.415 0.000 0.995 186 R CA -0.920 54.852 56.100 -0.547 0.000 0.917 186 R CB 1.409 31.477 30.300 -0.387 0.000 1.217 186 R HN -0.084 nan 8.270 nan 0.000 0.471 187 D N 1.217 121.514 120.400 -0.171 0.000 2.178 187 D HA -0.063 4.580 4.640 0.005 0.000 0.202 187 D C -0.202 176.142 176.300 0.073 0.000 0.974 187 D CA 1.431 55.417 54.000 -0.023 0.000 0.841 187 D CB 0.375 41.182 40.800 0.012 0.000 0.953 187 D HN 0.176 nan 8.370 nan 0.000 0.478 188 K N 0.637 121.064 120.400 0.045 0.000 2.297 188 K HA 0.209 4.532 4.320 0.005 0.000 0.286 188 K C -0.179 176.526 176.600 0.175 0.000 1.053 188 K CA -0.319 56.060 56.287 0.152 0.000 0.940 188 K CB 0.872 33.436 32.500 0.108 0.000 1.019 188 K HN -0.139 nan 8.250 nan 0.000 0.475 189 F N 1.198 121.269 119.950 0.201 0.000 2.370 189 F HA 0.203 4.733 4.527 0.005 0.000 0.324 189 F C 1.887 177.705 175.800 0.030 0.000 1.116 189 F CA -0.154 57.889 58.000 0.071 0.000 1.123 189 F CB 0.918 39.913 39.000 -0.008 0.000 1.238 189 F HN 0.483 nan 8.300 nan 0.000 0.536 190 R N 1.329 121.895 120.500 0.111 0.000 2.254 190 R HA 0.308 4.651 4.340 0.005 0.000 0.195 190 R C 0.521 176.855 176.300 0.057 0.000 0.957 190 R CA 0.261 56.405 56.100 0.073 0.000 1.024 190 R CB -0.013 30.298 30.300 0.019 0.000 0.952 190 R HN 0.724 nan 8.270 nan 0.000 0.484 191 A N 0.529 123.381 122.820 0.053 0.000 2.346 191 A HA 0.103 4.426 4.320 0.005 0.000 0.255 191 A C -0.781 176.806 177.584 0.006 0.000 1.113 191 A CA -0.219 51.778 52.037 -0.066 0.000 0.798 191 A CB -0.077 18.865 19.000 -0.098 0.000 1.073 191 A HN 0.527 nan 8.150 nan 0.000 0.502 192 H N 0.208 119.292 119.070 0.024 0.000 3.001 192 H HA 0.054 4.613 4.556 0.005 0.000 0.334 192 H C 1.384 176.739 175.328 0.045 0.000 1.034 192 H CA 0.564 56.634 56.048 0.036 0.000 1.420 192 H CB 0.668 30.447 29.762 0.028 0.000 1.405 192 H HN 0.878 nan 8.280 nan 0.000 0.593 193 E N 2.479 122.797 120.200 0.196 0.000 2.118 193 E HA -0.323 4.030 4.350 0.005 0.000 0.195 193 E C 1.547 178.217 176.600 0.116 0.000 0.992 193 E CA 1.325 57.806 56.400 0.136 0.000 0.804 193 E CB -0.143 29.629 29.700 0.121 0.000 0.741 193 E HN 0.746 nan 8.360 nan 0.000 0.458 194 H N 0.826 119.929 119.070 0.054 0.000 2.357 194 H HA -0.013 4.546 4.556 0.005 0.000 0.301 194 H C 1.825 177.156 175.328 0.004 0.000 1.082 194 H CA 1.779 57.843 56.048 0.026 0.000 1.342 194 H CB 0.252 30.022 29.762 0.014 0.000 1.389 194 H HN 0.204 nan 8.280 nan 0.000 0.511 195 S N -0.128 115.623 115.700 0.085 0.000 2.382 195 S HA -0.097 4.376 4.470 0.005 0.000 0.228 195 S C 2.438 176.941 174.600 -0.161 0.000 1.027 195 S CA 1.042 59.223 58.200 -0.032 0.000 0.991 195 S CB -0.225 62.966 63.200 -0.014 0.000 0.823 195 S HN 0.201 nan 8.310 nan 0.000 0.469 196 V N 1.893 121.718 119.914 -0.148 0.000 2.427 196 V HA -0.161 3.962 4.120 0.005 0.000 0.248 196 V C 2.293 178.288 176.094 -0.164 0.000 1.051 196 V CA 1.535 63.681 62.300 -0.257 0.000 1.048 196 V CB -0.681 31.087 31.823 -0.092 0.000 0.666 196 V HN 0.472 nan 8.190 nan 0.000 0.456 197 E N 0.390 120.542 120.200 -0.080 0.000 2.031 197 E HA -0.207 4.146 4.350 0.005 0.000 0.193 197 E C 2.177 178.705 176.600 -0.120 0.000 0.994 197 E CA 1.395 57.762 56.400 -0.055 0.000 0.800 197 E CB -0.238 29.388 29.700 -0.124 0.000 0.752 197 E HN 0.563 nan 8.360 nan 0.000 0.447 198 N N 1.026 119.595 118.700 -0.218 0.000 2.104 198 N HA -0.185 4.558 4.740 0.005 0.000 0.190 198 N C 1.933 177.350 175.510 -0.156 0.000 1.024 198 N CA 0.747 53.690 53.050 -0.179 0.000 0.853 198 N CB -0.433 37.949 38.487 -0.175 0.000 1.008 198 N HN 0.081 nan 8.380 nan 0.000 0.424 199 L N 1.061 122.142 121.223 -0.235 0.000 1.990 199 L HA -0.212 4.131 4.340 0.005 0.000 0.213 199 L C 1.932 178.648 176.870 -0.256 0.000 1.072 199 L CA 1.925 56.578 54.840 -0.312 0.000 0.755 199 L CB -0.791 40.932 42.059 -0.560 0.000 0.889 199 L HN 0.261 nan 8.230 nan 0.000 0.432 200 H N -1.126 117.867 119.070 -0.128 0.000 2.387 200 H HA -0.040 4.519 4.556 0.005 0.000 0.299 200 H C 2.135 177.432 175.328 -0.052 0.000 1.090 200 H CA 1.103 57.110 56.048 -0.067 0.000 1.332 200 H CB -0.189 29.547 29.762 -0.043 0.000 1.386 200 H HN 0.541 nan 8.280 nan 0.000 0.516 201 A N 0.879 123.723 122.820 0.040 0.000 2.015 201 A HA -0.097 4.226 4.320 0.005 0.000 0.219 201 A C 1.642 179.220 177.584 -0.010 0.000 1.163 201 A CA 0.824 52.864 52.037 0.005 0.000 0.646 201 A CB -0.395 18.589 19.000 -0.028 0.000 0.806 201 A HN 0.453 nan 8.150 nan 0.000 0.448 202 S N -1.024 114.657 115.700 -0.032 0.000 2.661 202 S HA 0.324 4.797 4.470 0.005 0.000 0.265 202 S C 0.523 175.112 174.600 -0.019 0.000 1.225 202 S CA -0.485 57.695 58.200 -0.033 0.000 0.986 202 S CB 0.546 63.712 63.200 -0.056 0.000 1.008 202 S HN 0.167 nan 8.310 nan 0.000 0.565 203 K N 0.351 120.741 120.400 -0.017 0.000 2.458 203 K HA 0.260 4.583 4.320 0.005 0.000 0.194 203 K C -0.084 176.507 176.600 -0.014 0.000 1.024 203 K CA -0.083 56.198 56.287 -0.010 0.000 1.108 203 K CB -0.966 31.530 32.500 -0.007 0.000 0.846 203 K HN 0.434 nan 8.250 nan 0.000 0.518 204 V N 3.043 122.940 119.914 -0.027 0.000 2.599 204 V HA -0.090 4.033 4.120 0.005 0.000 0.300 204 V C 0.675 176.760 176.094 -0.014 0.000 1.034 204 V CA -0.410 61.871 62.300 -0.032 0.000 1.115 204 V CB 0.075 31.863 31.823 -0.059 0.000 0.934 204 V HN 0.266 nan 8.190 nan 0.000 0.485 205 N N 5.042 123.736 118.700 -0.010 0.000 2.405 205 N HA 0.125 4.868 4.740 0.005 0.000 0.260 205 N C -0.742 174.782 175.510 0.023 0.000 1.152 205 N CA 0.017 53.069 53.050 0.002 0.000 0.948 205 N CB 0.833 39.309 38.487 -0.018 0.000 1.111 205 N HN 0.403 nan 8.380 nan 0.000 0.485 206 V N 5.576 125.529 119.914 0.066 0.000 2.364 206 V HA 0.288 4.411 4.120 0.005 0.000 0.272 206 V C 0.194 176.380 176.094 0.153 0.000 1.036 206 V CA -0.609 61.775 62.300 0.141 0.000 0.880 206 V CB 0.731 32.678 31.823 0.207 0.000 0.991 206 V HN 0.510 nan 8.190 nan 0.000 0.460 207 L N 6.372 127.680 121.223 0.142 0.000 2.313 207 L HA 0.599 4.942 4.340 0.005 0.000 0.273 207 L C 0.187 177.269 176.870 0.352 0.000 1.028 207 L CA -0.146 54.755 54.840 0.102 0.000 0.871 207 L CB 1.267 43.186 42.059 -0.234 0.000 1.242 207 L HN 0.782 nan 8.230 nan 0.000 0.434 208 T N -0.209 114.606 114.554 0.434 0.000 2.906 208 T HA 0.673 5.026 4.350 0.005 0.000 0.295 208 T C -2.957 171.838 174.700 0.159 0.000 1.061 208 T CA -2.126 60.144 62.100 0.283 0.000 1.000 208 T CB 2.390 71.331 68.868 0.120 0.000 1.103 208 T HN 0.125 nan 8.240 nan 0.000 0.486 209 P HA 0.570 nan 4.420 nan 0.000 0.295 209 P C -1.526 175.537 177.300 -0.395 0.000 1.354 209 P CA -0.438 62.530 63.100 -0.221 0.000 0.814 209 P CB -0.080 31.465 31.700 -0.258 0.000 0.935 210 F N 1.868 121.769 119.950 -0.082 0.000 2.593 210 F HA 0.553 5.082 4.527 0.005 0.000 0.320 210 F C 0.377 176.157 175.800 -0.033 0.000 1.060 210 F CA -0.856 57.120 58.000 -0.040 0.000 0.940 210 F CB 2.202 41.198 39.000 -0.006 0.000 1.268 210 F HN 0.122 nan 8.300 nan 0.000 0.475 211 V N -0.304 119.720 119.914 0.183 0.000 2.914 211 V HA 0.718 4.840 4.120 0.005 0.000 0.314 211 V C -2.826 173.358 176.094 0.151 0.000 1.084 211 V CA -2.861 59.519 62.300 0.132 0.000 0.963 211 V CB 1.743 33.599 31.823 0.054 0.000 1.025 211 V HN 0.509 nan 8.190 nan 0.000 0.432 212 P HA 0.291 nan 4.420 nan 0.000 0.271 212 P C 0.174 177.526 177.300 0.086 0.000 1.220 212 P CA 0.232 63.394 63.100 0.102 0.000 0.768 212 P CB 1.683 33.443 31.700 0.102 0.000 0.848 213 A N 3.279 126.139 122.820 0.068 0.000 2.013 213 A HA 0.160 4.483 4.320 0.005 0.000 0.204 213 A C 0.700 178.312 177.584 0.047 0.000 1.262 213 A CA 0.701 52.772 52.037 0.057 0.000 0.800 213 A CB 0.010 19.044 19.000 0.057 0.000 0.909 213 A HN 0.609 nan 8.150 nan 0.000 0.472 214 E N -0.688 119.534 120.200 0.037 0.000 2.363 214 E HA 0.545 4.898 4.350 0.005 0.000 0.281 214 E C -1.993 174.618 176.600 0.018 0.000 0.953 214 E CA -0.549 55.871 56.400 0.034 0.000 0.778 214 E CB 1.401 31.119 29.700 0.031 0.000 1.220 214 E HN 0.237 nan 8.360 nan 0.000 0.431 215 L N 4.855 126.099 121.223 0.035 0.000 2.307 215 L HA 0.593 4.936 4.340 0.005 0.000 0.284 215 L C -0.423 176.469 176.870 0.037 0.000 1.023 215 L CA -0.740 54.098 54.840 -0.003 0.000 0.810 215 L CB 1.247 43.320 42.059 0.023 0.000 1.231 215 L HN 0.451 nan 8.230 nan 0.000 0.423 216 I N 2.244 122.797 120.570 -0.028 0.000 2.465 216 I HA 0.796 4.969 4.170 0.005 0.000 0.291 216 I C 0.093 176.209 176.117 -0.002 0.000 1.014 216 I CA -0.578 60.733 61.300 0.020 0.000 1.093 216 I CB 2.116 40.118 38.000 0.004 0.000 1.267 216 I HN 0.714 nan 8.210 nan 0.000 0.431 217 G N 4.343 113.201 108.800 0.097 0.000 2.026 217 G HA2 0.045 4.008 3.960 0.005 0.000 0.208 217 G HA3 0.045 4.008 3.960 0.005 0.000 0.208 217 G C 0.018 175.046 174.900 0.213 0.000 1.640 217 G CA -0.500 44.666 45.100 0.109 0.000 0.946 217 G HN 0.838 nan 8.290 nan 0.000 0.709 218 E N 1.229 121.500 120.200 0.118 0.000 2.085 218 E HA -0.137 4.216 4.350 0.005 0.000 0.194 218 E C 1.200 177.854 176.600 0.090 0.000 0.994 218 E CA 1.753 58.203 56.400 0.084 0.000 0.801 218 E CB 0.286 30.014 29.700 0.046 0.000 0.743 218 E HN 0.426 nan 8.360 nan 0.000 0.453 219 D N 0.275 120.749 120.400 0.123 0.000 3.234 219 D HA 0.092 4.735 4.640 0.005 0.000 0.281 219 D C -0.005 176.429 176.300 0.223 0.000 1.405 219 D CA 0.231 54.297 54.000 0.111 0.000 1.115 219 D CB 0.257 41.094 40.800 0.062 0.000 1.198 219 D HN -0.015 nan 8.370 nan 0.000 0.388 220 K N 0.596 121.094 120.400 0.163 0.000 2.110 220 K HA 0.406 4.729 4.320 0.005 0.000 0.263 220 K C -0.155 176.438 176.600 -0.012 0.000 0.975 220 K CA -0.625 55.728 56.287 0.110 0.000 0.895 220 K CB 1.120 33.640 32.500 0.034 0.000 1.060 220 K HN 0.138 nan 8.250 nan 0.000 0.448 221 I N 3.690 124.070 120.570 -0.318 0.000 2.598 221 I HA -0.082 4.091 4.170 0.005 0.000 0.284 221 I C 0.914 176.896 176.117 -0.224 0.000 1.140 221 I CA 0.661 61.646 61.300 -0.525 0.000 1.420 221 I CB 0.645 38.232 38.000 -0.689 0.000 1.387 221 I HN 0.802 nan 8.210 nan 0.000 0.553 222 E N 3.988 124.094 120.200 -0.156 0.000 2.364 222 E HA 0.128 4.481 4.350 0.005 0.000 0.203 222 E C -0.151 176.399 176.600 -0.083 0.000 0.888 222 E CA 0.215 56.563 56.400 -0.086 0.000 0.989 222 E CB 0.627 30.301 29.700 -0.043 0.000 0.985 222 E HN 0.623 nan 8.360 nan 0.000 0.499 223 Q N 0.698 120.442 119.800 -0.093 0.000 2.372 223 Q HA 0.490 4.833 4.340 0.005 0.000 0.273 223 Q C -1.657 174.289 176.000 -0.090 0.000 1.078 223 Q CA -0.820 54.938 55.803 -0.076 0.000 0.806 223 Q CB 2.949 31.659 28.738 -0.046 0.000 1.332 223 Q HN -0.032 nan 8.270 nan 0.000 0.435 224 L N 1.990 123.164 121.223 -0.080 0.000 2.325 224 L HA 0.523 4.866 4.340 0.005 0.000 0.281 224 L C -1.510 175.330 176.870 -0.050 0.000 1.004 224 L CA -0.604 54.192 54.840 -0.074 0.000 0.823 224 L CB 1.790 43.796 42.059 -0.088 0.000 1.236 224 L HN 0.424 nan 8.230 nan 0.000 0.415 225 V N 6.376 126.274 119.914 -0.026 0.000 2.407 225 V HA 0.460 4.583 4.120 0.005 0.000 0.278 225 V C 0.196 176.299 176.094 0.015 0.000 1.037 225 V CA -0.477 61.820 62.300 -0.006 0.000 0.900 225 V CB 1.235 33.064 31.823 0.011 0.000 0.983 225 V HN 0.644 nan 8.190 nan 0.000 0.459 226 L N 3.949 125.185 121.223 0.021 0.000 2.330 226 L HA 0.703 5.046 4.340 0.005 0.000 0.271 226 L C -0.139 176.851 176.870 0.201 0.000 1.013 226 L CA -0.491 54.405 54.840 0.093 0.000 0.816 226 L CB 2.022 44.077 42.059 -0.008 0.000 1.287 226 L HN 0.638 nan 8.230 nan 0.000 0.435 227 E N 1.395 121.756 120.200 0.269 0.000 2.248 227 E HA 0.232 4.585 4.350 0.005 0.000 0.267 227 E C -1.107 175.592 176.600 0.165 0.000 0.877 227 E CA -0.710 55.818 56.400 0.214 0.000 0.759 227 E CB 1.828 31.582 29.700 0.091 0.000 1.182 227 E HN 0.640 nan 8.360 nan 0.000 0.418 228 E N 2.614 122.772 120.200 -0.070 0.000 2.398 228 E HA 0.036 4.389 4.350 0.005 0.000 0.263 228 E C 0.385 176.802 176.600 -0.305 0.000 1.046 228 E CA -0.496 55.553 56.400 -0.585 0.000 0.908 228 E CB 1.327 30.645 29.700 -0.637 0.000 0.963 228 E HN 0.252 nan 8.360 nan 0.000 0.431 229 V N 2.584 122.294 119.914 -0.339 0.000 2.307 229 V HA -0.175 3.948 4.120 0.005 0.000 0.245 229 V C 0.877 176.873 176.094 -0.163 0.000 1.045 229 V CA 1.498 63.677 62.300 -0.202 0.000 1.024 229 V CB -0.503 31.197 31.823 -0.205 0.000 0.651 229 V HN 0.628 nan 8.190 nan 0.000 0.449 230 K N 0.720 121.009 120.400 -0.186 0.000 2.299 230 K HA 0.532 4.855 4.320 0.005 0.000 0.268 230 K C 0.280 176.805 176.600 -0.124 0.000 1.075 230 K CA 0.649 56.856 56.287 -0.133 0.000 0.936 230 K CB 1.019 33.446 32.500 -0.121 0.000 1.228 230 K HN 0.430 nan 8.250 nan 0.000 0.454 231 G N 2.197 110.943 108.800 -0.090 0.000 2.409 231 G HA2 -0.172 3.791 3.960 0.005 0.000 0.421 231 G HA3 -0.172 3.791 3.960 0.005 0.000 0.421 231 G C -0.586 174.281 174.900 -0.055 0.000 1.259 231 G CA -0.647 44.413 45.100 -0.067 0.000 1.011 231 G HN 0.532 nan 8.290 nan 0.000 0.497 232 D N 0.178 120.558 120.400 -0.033 0.000 2.474 232 D HA 0.106 4.749 4.640 0.005 0.000 0.213 232 D C 1.014 177.321 176.300 0.011 0.000 1.120 232 D CA -0.120 53.874 54.000 -0.011 0.000 0.836 232 D CB 0.317 41.115 40.800 -0.005 0.000 1.019 232 D HN 0.339 nan 8.370 nan 0.000 0.507 233 R N 1.702 122.210 120.500 0.013 0.000 2.585 233 R HA 0.166 4.509 4.340 0.005 0.000 0.275 233 R C 0.547 176.919 176.300 0.119 0.000 1.018 233 R CA 0.569 56.705 56.100 0.060 0.000 1.072 233 R CB 0.953 31.297 30.300 0.073 0.000 0.953 233 R HN 0.012 nan 8.270 nan 0.000 0.419 234 K N 1.660 122.130 120.400 0.117 0.000 2.295 234 K HA 0.377 4.700 4.320 0.005 0.000 0.239 234 K C -0.521 176.144 176.600 0.108 0.000 0.991 234 K CA -0.709 55.657 56.287 0.131 0.000 0.845 234 K CB 2.049 34.594 32.500 0.075 0.000 1.197 234 K HN 0.482 nan 8.250 nan 0.000 0.441 235 E N 1.257 121.492 120.200 0.058 0.000 2.356 235 E HA 0.424 4.777 4.350 0.005 0.000 0.275 235 E C -1.481 175.090 176.600 -0.048 0.000 0.904 235 E CA -0.580 55.800 56.400 -0.033 0.000 0.757 235 E CB 1.765 31.363 29.700 -0.170 0.000 1.232 235 E HN 0.378 nan 8.360 nan 0.000 0.442 236 I N 3.788 124.328 120.570 -0.049 0.000 2.433 236 I HA 0.322 4.495 4.170 0.005 0.000 0.292 236 I C -1.182 174.897 176.117 -0.062 0.000 1.001 236 I CA -0.917 60.355 61.300 -0.047 0.000 1.119 236 I CB 1.211 39.194 38.000 -0.028 0.000 1.289 236 I HN 0.310 nan 8.210 nan 0.000 0.438 237 L N 6.033 127.215 121.223 -0.069 0.000 2.322 237 L HA 0.397 4.740 4.340 0.005 0.000 0.281 237 L C -0.110 176.724 176.870 -0.060 0.000 1.014 237 L CA -0.571 54.227 54.840 -0.070 0.000 0.815 237 L CB 1.266 43.274 42.059 -0.085 0.000 1.247 237 L HN 0.400 nan 8.230 nan 0.000 0.421 238 E N 4.955 125.125 120.200 -0.051 0.000 2.130 238 E HA 0.506 4.859 4.350 0.005 0.000 0.284 238 E C -0.519 176.052 176.600 -0.047 0.000 1.018 238 E CA -0.140 56.233 56.400 -0.045 0.000 0.817 238 E CB 1.601 31.281 29.700 -0.033 0.000 1.078 238 E HN 0.568 nan 8.360 nan 0.000 0.396 239 I N -1.390 119.147 120.570 -0.055 0.000 2.934 239 I HA 0.442 4.615 4.170 0.005 0.000 0.306 239 I C -0.057 176.034 176.117 -0.042 0.000 1.110 239 I CA -0.831 60.437 61.300 -0.053 0.000 1.019 239 I CB 2.294 40.248 38.000 -0.075 0.000 1.227 239 I HN 0.004 nan 8.210 nan 0.000 0.434 240 D N 0.976 121.367 120.400 -0.015 0.000 2.380 240 D HA 0.184 4.826 4.640 0.005 0.000 0.212 240 D C -0.458 175.868 176.300 0.043 0.000 1.021 240 D CA 0.847 54.855 54.000 0.013 0.000 0.884 240 D CB 0.698 41.523 40.800 0.042 0.000 1.001 240 D HN 0.573 nan 8.370 nan 0.000 0.506 241 D N 0.407 120.838 120.400 0.051 0.000 2.859 241 D HA 0.278 4.921 4.640 0.005 0.000 0.223 241 D C -1.260 175.038 176.300 -0.003 0.000 1.218 241 D CA -0.542 53.530 54.000 0.120 0.000 0.850 241 D CB 3.032 44.061 40.800 0.382 0.000 1.656 241 D HN -0.127 nan 8.370 nan 0.000 0.484 242 L N 2.351 123.549 121.223 -0.042 0.000 2.349 242 L HA 0.550 4.893 4.340 0.005 0.000 0.278 242 L C -1.355 175.433 176.870 -0.137 0.000 0.996 242 L CA -0.375 54.383 54.840 -0.137 0.000 0.825 242 L CB 1.261 43.192 42.059 -0.213 0.000 1.243 242 L HN 0.341 nan 8.230 nan 0.000 0.412 243 I N 5.605 126.062 120.570 -0.189 0.000 2.378 243 I HA 0.456 4.629 4.170 0.005 0.000 0.291 243 I C -0.821 175.118 176.117 -0.297 0.000 0.992 243 I CA -0.870 60.290 61.300 -0.233 0.000 1.154 243 I CB 1.923 39.750 38.000 -0.289 0.000 1.315 243 I HN 0.246 nan 8.210 nan 0.000 0.448 244 V N 5.674 125.342 119.914 -0.409 0.000 2.350 244 V HA 0.290 4.413 4.120 0.005 0.000 0.285 244 V C -0.196 175.724 176.094 -0.289 0.000 1.014 244 V CA -0.576 61.437 62.300 -0.479 0.000 0.831 244 V CB 1.129 32.554 31.823 -0.663 0.000 1.000 244 V HN 0.712 nan 8.190 nan 0.000 0.433 245 N N 4.143 122.732 118.700 -0.184 0.000 3.012 245 N HA 0.303 5.046 4.740 0.005 0.000 0.270 245 N C -0.721 174.862 175.510 0.122 0.000 1.469 245 N CA -0.403 52.635 53.050 -0.021 0.000 0.928 245 N CB 0.619 39.166 38.487 0.099 0.000 1.219 245 N HN 0.586 nan 8.380 nan 0.000 0.492 246 Y N 0.851 121.100 120.300 -0.084 0.000 2.532 246 Y HA 0.274 4.827 4.550 0.005 0.000 0.283 246 Y C 1.570 177.387 175.900 -0.139 0.000 1.181 246 Y CA -0.526 57.533 58.100 -0.069 0.000 1.256 246 Y CB -0.299 38.145 38.460 -0.025 0.000 1.112 246 Y HN 0.481 nan 8.280 nan 0.000 0.521 247 G N 0.305 109.026 108.800 -0.133 0.000 2.593 247 G HA2 -0.233 3.730 3.960 0.005 0.000 0.237 247 G HA3 -0.233 3.730 3.960 0.005 0.000 0.237 247 G C -0.916 173.637 174.900 -0.578 0.000 1.312 247 G CA -0.589 44.373 45.100 -0.230 0.000 0.896 247 G HN 0.095 nan 8.290 nan 0.000 0.574 248 F N -1.493 118.546 119.950 0.149 0.000 2.599 248 F HA 0.750 5.280 4.527 0.005 0.000 0.311 248 F C 0.343 176.273 175.800 0.216 0.000 1.076 248 F CA -0.479 57.640 58.000 0.198 0.000 0.937 248 F CB 2.315 41.466 39.000 0.251 0.000 1.282 248 F HN 0.654 nan 8.300 nan 0.000 0.460 249 V N 1.318 121.467 119.914 0.392 0.000 3.007 249 V HA 0.858 4.981 4.120 0.005 0.000 0.311 249 V C -1.329 174.853 176.094 0.148 0.000 1.120 249 V CA -0.447 61.990 62.300 0.228 0.000 0.980 249 V CB 2.391 34.280 31.823 0.110 0.000 1.033 249 V HN 0.889 nan 8.190 nan 0.000 0.429 250 S N 3.261 118.939 115.700 -0.037 0.000 2.526 250 S HA 0.960 5.433 4.470 0.005 0.000 0.293 250 S C -0.695 173.821 174.600 -0.140 0.000 1.092 250 S CA -0.072 57.997 58.200 -0.218 0.000 0.980 250 S CB 1.763 64.578 63.200 -0.641 0.000 1.048 250 S HN 1.837 nan 8.310 nan 0.000 0.483 251 S N 1.407 117.032 115.700 -0.126 0.000 2.565 251 S HA 0.547 5.020 4.470 0.005 0.000 0.269 251 S C 0.175 174.708 174.600 -0.113 0.000 1.153 251 S CA -0.865 57.273 58.200 -0.103 0.000 0.835 251 S CB 0.694 63.853 63.200 -0.068 0.000 1.122 251 S HN 0.438 nan 8.310 nan 0.000 0.462 252 L N 2.311 123.462 121.223 -0.121 0.000 2.012 252 L HA 0.184 4.527 4.340 0.005 0.000 0.210 252 L C 2.302 179.069 176.870 -0.170 0.000 1.073 252 L CA 2.879 57.626 54.840 -0.154 0.000 0.748 252 L CB -1.603 40.355 42.059 -0.167 0.000 0.891 252 L HN 1.331 nan 8.230 nan 0.000 0.431 253 G N -0.472 108.247 108.800 -0.136 0.000 2.660 253 G HA2 -0.377 3.586 3.960 0.005 0.000 0.321 253 G HA3 -0.377 3.586 3.960 0.005 0.000 0.321 253 G C -1.205 173.584 174.900 -0.185 0.000 1.246 253 G CA 0.464 45.493 45.100 -0.118 0.000 1.000 253 G HN 0.302 nan 8.290 nan 0.000 0.550 254 P HA 0.080 nan 4.420 nan 0.000 0.230 254 P C 2.030 178.857 177.300 -0.788 0.000 1.158 254 P CA 1.278 64.242 63.100 -0.226 0.000 0.769 254 P CB -0.122 31.603 31.700 0.042 0.000 0.807 255 I N 0.259 120.263 120.570 -0.943 0.000 2.399 255 I HA -0.226 3.947 4.170 0.005 0.000 0.254 255 I C 1.961 177.487 176.117 -0.984 0.000 1.146 255 I CA 1.519 61.924 61.300 -1.491 0.000 1.412 255 I CB -0.557 36.997 38.000 -0.744 0.000 1.076 255 I HN -0.018 nan 8.210 nan 0.000 0.432 256 K N 0.534 120.593 120.400 -0.569 0.000 2.487 256 K HA 0.036 4.359 4.320 0.005 0.000 0.192 256 K C 0.574 177.026 176.600 -0.246 0.000 1.027 256 K CA 0.267 56.358 56.287 -0.327 0.000 1.054 256 K CB 0.005 32.382 32.500 -0.206 0.000 0.824 256 K HN 0.276 nan 8.250 nan 0.000 0.510 257 N N -0.446 118.056 118.700 -0.329 0.000 2.238 257 N HA 0.025 4.767 4.740 0.005 0.000 0.222 257 N C -0.215 175.430 175.510 0.225 0.000 1.133 257 N CA 0.198 53.218 53.050 -0.050 0.000 0.854 257 N CB 0.372 38.873 38.487 0.023 0.000 1.041 257 N HN 0.251 nan 8.380 nan 0.000 0.510 258 W N -0.130 121.194 121.300 0.040 0.000 3.005 258 W HA 0.436 5.099 4.660 0.005 0.000 0.374 258 W C 1.123 177.677 176.519 0.057 0.000 1.076 258 W CA -0.508 56.885 57.345 0.080 0.000 1.794 258 W CB -0.521 29.023 29.460 0.140 0.000 1.113 258 W HN 0.107 nan 8.180 nan 0.000 0.584 259 G N 1.078 109.992 108.800 0.191 0.000 2.143 259 G HA2 -0.296 3.667 3.960 0.005 0.000 0.249 259 G HA3 -0.296 3.667 3.960 0.005 0.000 0.249 259 G C 0.076 175.004 174.900 0.047 0.000 0.981 259 G CA -0.167 44.996 45.100 0.105 0.000 0.665 259 G HN 0.146 nan 8.290 nan 0.000 0.528 260 L N 0.735 121.964 121.223 0.010 0.000 2.417 260 L HA 0.361 4.704 4.340 0.005 0.000 0.268 260 L C 0.072 176.897 176.870 -0.075 0.000 1.158 260 L CA -0.819 53.969 54.840 -0.086 0.000 0.819 260 L CB 0.497 42.453 42.059 -0.172 0.000 1.112 260 L HN -0.009 nan 8.230 nan 0.000 0.458 261 D N 3.476 123.828 120.400 -0.079 0.000 2.343 261 D HA 0.347 4.990 4.640 0.005 0.000 0.255 261 D C -0.192 176.065 176.300 -0.071 0.000 1.187 261 D CA 0.418 54.382 54.000 -0.060 0.000 0.875 261 D CB 1.011 41.783 40.800 -0.046 0.000 1.136 261 D HN 0.215 nan 8.370 nan 0.000 0.469 262 I N 2.327 122.857 120.570 -0.066 0.000 2.406 262 I HA 0.252 4.425 4.170 0.005 0.000 0.290 262 I C 0.217 176.301 176.117 -0.055 0.000 0.999 262 I CA -0.553 60.704 61.300 -0.072 0.000 1.124 262 I CB 1.545 39.490 38.000 -0.091 0.000 1.289 262 I HN 0.087 nan 8.210 nan 0.000 0.441 263 E N 5.396 125.565 120.200 -0.052 0.000 2.340 263 E HA 0.373 4.726 4.350 0.005 0.000 0.273 263 E C -0.909 175.660 176.600 -0.052 0.000 0.891 263 E CA -0.971 55.403 56.400 -0.044 0.000 0.757 263 E CB 2.093 31.774 29.700 -0.032 0.000 1.231 263 E HN 0.356 nan 8.360 nan 0.000 0.439 264 K N 1.969 122.339 120.400 -0.049 0.000 3.035 264 K HA -0.273 4.050 4.320 0.005 0.000 0.262 264 K C -0.195 176.368 176.600 -0.061 0.000 1.024 264 K CA 0.637 56.892 56.287 -0.053 0.000 0.748 264 K CB -1.227 31.238 32.500 -0.058 0.000 1.247 264 K HN 0.740 nan 8.250 nan 0.000 0.482 265 N N -0.254 118.408 118.700 -0.063 0.000 2.708 265 N HA -0.184 4.559 4.740 0.005 0.000 0.249 265 N C -1.420 174.042 175.510 -0.081 0.000 1.097 265 N CA 1.522 54.527 53.050 -0.073 0.000 0.710 265 N CB -0.383 38.063 38.487 -0.069 0.000 1.032 265 N HN 0.466 nan 8.380 nan 0.000 0.551 266 S N -0.805 114.848 115.700 -0.078 0.000 2.618 266 S HA 0.614 5.087 4.470 0.005 0.000 0.277 266 S C -0.217 174.339 174.600 -0.073 0.000 1.138 266 S CA -0.795 57.360 58.200 -0.075 0.000 0.844 266 S CB 1.669 64.825 63.200 -0.073 0.000 1.127 266 S HN 0.206 nan 8.310 nan 0.000 0.474 267 I N 2.071 122.602 120.570 -0.065 0.000 2.312 267 I HA 0.241 4.414 4.170 0.005 0.000 0.291 267 I C -0.339 175.757 176.117 -0.035 0.000 1.031 267 I CA -0.615 60.642 61.300 -0.071 0.000 1.293 267 I CB 0.945 38.894 38.000 -0.087 0.000 1.403 267 I HN 0.254 nan 8.210 nan 0.000 0.484 268 V N 7.591 127.484 119.914 -0.036 0.000 2.673 268 V HA 0.111 4.234 4.120 0.005 0.000 0.303 268 V C 0.285 176.387 176.094 0.013 0.000 1.046 268 V CA -0.180 62.122 62.300 0.003 0.000 1.126 268 V CB 0.990 32.808 31.823 -0.008 0.000 0.934 268 V HN 0.568 nan 8.190 nan 0.000 0.487 269 V N 2.247 122.209 119.914 0.079 0.000 2.876 269 V HA 0.649 4.772 4.120 0.005 0.000 0.312 269 V C -0.316 175.810 176.094 0.053 0.000 1.085 269 V CA -1.376 60.963 62.300 0.066 0.000 0.945 269 V CB 1.660 33.555 31.823 0.120 0.000 1.017 269 V HN 0.756 nan 8.190 nan 0.000 0.428 270 K N 1.484 121.888 120.400 0.007 0.000 2.136 270 K HA 0.284 4.607 4.320 0.005 0.000 0.237 270 K C 1.521 178.094 176.600 -0.045 0.000 1.048 270 K CA 0.394 56.674 56.287 -0.012 0.000 0.880 270 K CB 0.470 32.964 32.500 -0.009 0.000 1.105 270 K HN 0.978 nan 8.250 nan 0.000 0.507 271 S N -0.993 114.667 115.700 -0.067 0.000 2.474 271 S HA -0.130 4.343 4.470 0.005 0.000 0.235 271 S C 1.625 176.199 174.600 -0.043 0.000 0.997 271 S CA 1.422 59.555 58.200 -0.112 0.000 0.949 271 S CB -0.713 62.432 63.200 -0.092 0.000 0.766 271 S HN 0.758 nan 8.310 nan 0.000 0.517 272 T N -1.446 113.123 114.554 0.024 0.000 3.148 272 T HA 0.230 4.583 4.350 0.005 0.000 0.253 272 T C 0.974 175.791 174.700 0.196 0.000 1.134 272 T CA 0.388 62.551 62.100 0.104 0.000 1.051 272 T CB -0.450 68.512 68.868 0.157 0.000 0.959 272 T HN 0.232 nan 8.240 nan 0.000 0.525 273 M N -0.404 119.278 119.600 0.138 0.000 2.939 273 M HA -0.137 4.346 4.480 0.005 0.000 0.194 273 M C 0.023 176.466 176.300 0.237 0.000 0.617 273 M CA 0.546 55.970 55.300 0.207 0.000 0.734 273 M CB -2.422 30.322 32.600 0.240 0.000 2.637 273 M HN 0.655 nan 8.290 nan 0.000 0.316 274 E N 1.645 121.882 120.200 0.062 0.000 2.313 274 E HA 0.350 4.703 4.350 0.005 0.000 0.276 274 E C 0.818 177.295 176.600 -0.206 0.000 1.031 274 E CA 0.441 56.627 56.400 -0.356 0.000 0.857 274 E CB 1.177 30.580 29.700 -0.494 0.000 1.040 274 E HN 0.381 nan 8.360 nan 0.000 0.408 275 T N 1.048 115.452 114.554 -0.251 0.000 2.753 275 T HA -0.005 4.347 4.350 0.005 0.000 0.309 275 T C 1.275 175.884 174.700 -0.152 0.000 1.043 275 T CA -0.174 61.813 62.100 -0.189 0.000 0.964 275 T CB 0.362 69.051 68.868 -0.299 0.000 1.206 275 T HN 0.637 nan 8.240 nan 0.000 0.528 276 N N -0.113 118.519 118.700 -0.113 0.000 2.550 276 N HA -0.037 4.706 4.740 0.005 0.000 0.186 276 N C 0.284 175.772 175.510 -0.036 0.000 1.110 276 N CA 0.356 53.368 53.050 -0.063 0.000 0.912 276 N CB -0.427 38.033 38.487 -0.044 0.000 0.968 276 N HN 0.677 nan 8.380 nan 0.000 0.448 277 I N 1.532 122.081 120.570 -0.035 0.000 2.330 277 I HA 0.158 4.331 4.170 0.005 0.000 0.289 277 I C -0.034 176.111 176.117 0.046 0.000 1.001 277 I CA -0.685 60.658 61.300 0.072 0.000 1.193 277 I CB 1.069 39.206 38.000 0.228 0.000 1.345 277 I HN -0.119 nan 8.210 nan 0.000 0.461 278 E N 4.477 124.694 120.200 0.028 0.000 2.414 278 E HA 0.192 4.545 4.350 0.005 0.000 0.263 278 E C 1.061 177.571 176.600 -0.150 0.000 1.000 278 E CA 0.706 57.066 56.400 -0.065 0.000 0.914 278 E CB 0.601 30.360 29.700 0.098 0.000 0.948 278 E HN 0.955 nan 8.360 nan 0.000 0.444 279 G N 3.349 111.752 108.800 -0.662 0.000 2.199 279 G HA2 -0.320 3.643 3.960 0.005 0.000 0.254 279 G HA3 -0.320 3.643 3.960 0.005 0.000 0.254 279 G C -0.051 174.702 174.900 -0.245 0.000 0.982 279 G CA -0.195 44.459 45.100 -0.742 0.000 0.632 279 G HN 0.560 nan 8.290 nan 0.000 0.529 280 F N 1.103 120.793 119.950 -0.433 0.000 2.375 280 F HA 0.696 5.226 4.527 0.005 0.000 0.361 280 F C -0.222 175.329 175.800 -0.415 0.000 1.117 280 F CA -1.484 56.300 58.000 -0.360 0.000 1.037 280 F CB 0.519 39.415 39.000 -0.173 0.000 1.192 280 F HN -0.070 nan 8.300 nan 0.000 0.452 281 F N 3.709 123.807 119.950 0.246 0.000 2.575 281 F HA 0.820 5.350 4.527 0.004 0.000 0.330 281 F C 0.039 175.937 175.800 0.163 0.000 1.056 281 F CA -0.834 57.240 58.000 0.124 0.000 0.964 281 F CB 1.768 40.792 39.000 0.040 0.000 1.258 281 F HN 0.399 nan 8.300 nan 0.000 0.484 282 A N 0.621 123.614 122.820 0.288 0.000 2.498 282 A HA 0.987 5.310 4.320 0.005 0.000 0.298 282 A C -1.602 176.096 177.584 0.190 0.000 1.075 282 A CA -0.433 51.727 52.037 0.205 0.000 0.714 282 A CB 1.586 20.657 19.000 0.118 0.000 1.299 282 A HN 1.292 nan 8.150 nan 0.000 0.407 283 A N -0.122 122.795 122.820 0.163 0.000 2.604 283 A HA 0.980 5.303 4.320 0.005 0.000 0.295 283 A C 0.351 178.014 177.584 0.131 0.000 1.067 283 A CA 0.380 52.512 52.037 0.159 0.000 0.683 283 A CB 0.665 19.762 19.000 0.162 0.000 1.281 283 A HN 2.937 nan 8.150 nan 0.000 0.407 284 G N 0.824 109.697 108.800 0.122 0.000 2.568 284 G HA2 -0.069 3.894 3.960 0.005 0.000 0.222 284 G HA3 -0.069 3.894 3.960 0.005 0.000 0.222 284 G C 0.132 175.055 174.900 0.039 0.000 1.321 284 G CA 0.654 45.798 45.100 0.074 0.000 0.893 284 G HN 0.886 nan 8.290 nan 0.000 0.569 285 D N -0.511 119.897 120.400 0.013 0.000 2.263 285 D HA -0.020 4.623 4.640 0.005 0.000 0.208 285 D C 2.333 178.622 176.300 -0.019 0.000 0.971 285 D CA 1.070 55.062 54.000 -0.013 0.000 0.867 285 D CB -0.024 40.768 40.800 -0.012 0.000 0.929 285 D HN 0.395 nan 8.370 nan 0.000 0.492 286 I N 0.462 121.034 120.570 0.004 0.000 2.614 286 I HA -0.100 4.073 4.170 0.005 0.000 0.258 286 I C 0.902 177.014 176.117 -0.008 0.000 1.189 286 I CA 0.151 61.447 61.300 -0.005 0.000 1.462 286 I CB -0.239 37.774 38.000 0.022 0.000 1.092 286 I HN 0.117 nan 8.210 nan 0.000 0.442 287 C N -1.065 118.242 119.300 0.013 0.000 2.382 287 C HA 0.763 5.226 4.460 0.005 0.000 0.363 287 C C 0.446 175.406 174.990 -0.050 0.000 1.213 287 C CA -0.311 58.724 59.018 0.029 0.000 2.363 287 C CB 0.894 28.709 27.740 0.124 0.000 2.397 287 C HN 0.450 nan 8.230 nan 0.000 0.573 288 T N 1.047 115.579 114.554 -0.036 0.000 2.868 288 T HA 0.806 5.159 4.350 0.005 0.000 0.306 288 T C -1.562 173.130 174.700 -0.014 0.000 1.224 288 T CA -0.277 61.722 62.100 -0.168 0.000 1.012 288 T CB 1.366 70.162 68.868 -0.120 0.000 1.221 288 T HN 1.415 nan 8.240 nan 0.000 0.499 289 Y N -0.463 119.836 120.300 -0.002 0.000 2.741 289 Y HA 0.571 5.124 4.550 0.005 0.000 0.339 289 Y C -0.615 175.285 175.900 0.001 0.000 1.226 289 Y CA -1.342 56.758 58.100 0.000 0.000 1.072 289 Y CB 0.577 39.042 38.460 0.008 0.000 1.331 289 Y HN 0.602 nan 8.280 nan 0.000 0.453 290 E N 0.842 121.169 120.200 0.211 0.000 2.417 290 E HA 0.361 4.714 4.350 0.005 0.000 0.261 290 E C 0.955 177.660 176.600 0.176 0.000 1.000 290 E CA 1.509 57.983 56.400 0.123 0.000 0.919 290 E CB 0.074 29.831 29.700 0.095 0.000 0.955 290 E HN 1.197 nan 8.360 nan 0.000 0.455 291 G N 3.940 112.778 108.800 0.065 0.000 2.176 291 G HA2 -0.313 3.650 3.960 0.005 0.000 0.253 291 G HA3 -0.313 3.650 3.960 0.005 0.000 0.253 291 G C 0.246 175.149 174.900 0.004 0.000 0.979 291 G CA 0.377 45.519 45.100 0.069 0.000 0.641 291 G HN 0.564 nan 8.290 nan 0.000 0.530 292 K N 1.147 121.389 120.400 -0.264 0.000 2.484 292 K HA 0.435 4.758 4.320 0.005 0.000 0.280 292 K C 0.585 177.049 176.600 -0.227 0.000 1.013 292 K CA 0.466 56.416 56.287 -0.560 0.000 1.029 292 K CB 0.731 32.616 32.500 -1.025 0.000 0.902 292 K HN 1.119 nan 8.250 nan 0.000 0.481 293 V N 1.740 121.580 119.914 -0.125 0.000 2.495 293 V HA 0.494 4.617 4.120 0.005 0.000 0.298 293 V C -0.575 175.481 176.094 -0.063 0.000 1.031 293 V CA -1.006 61.254 62.300 -0.067 0.000 0.871 293 V CB 1.755 33.570 31.823 -0.014 0.000 0.988 293 V HN 0.694 nan 8.190 nan 0.000 0.432 294 N N 5.411 124.074 118.700 -0.061 0.000 2.739 294 N HA 0.497 5.240 4.740 0.005 0.000 0.266 294 N C -0.769 174.720 175.510 -0.034 0.000 1.168 294 N CA 0.272 53.293 53.050 -0.049 0.000 1.055 294 N CB 0.217 38.675 38.487 -0.049 0.000 1.393 294 N HN 0.719 nan 8.380 nan 0.000 0.514 295 L N 0.719 121.921 121.223 -0.034 0.000 2.371 295 L HA 0.475 4.818 4.340 0.005 0.000 0.262 295 L C 1.506 178.319 176.870 -0.095 0.000 1.006 295 L CA -0.803 54.013 54.840 -0.041 0.000 0.818 295 L CB 2.148 44.197 42.059 -0.017 0.000 1.354 295 L HN 0.124 nan 8.230 nan 0.000 0.415 296 I N 1.057 121.535 120.570 -0.153 0.000 2.226 296 I HA -0.262 3.911 4.170 0.005 0.000 0.245 296 I C 2.471 178.309 176.117 -0.464 0.000 1.100 296 I CA 1.772 62.836 61.300 -0.393 0.000 1.374 296 I CB -0.156 37.599 38.000 -0.409 0.000 1.057 296 I HN 0.848 nan 8.210 nan 0.000 0.413 297 A N -0.254 122.470 122.820 -0.160 0.000 1.902 297 A HA -0.247 4.076 4.320 0.005 0.000 0.217 297 A C 2.494 180.119 177.584 0.068 0.000 1.181 297 A CA 2.238 54.289 52.037 0.025 0.000 0.623 297 A CB -0.829 18.221 19.000 0.083 0.000 0.818 297 A HN 0.411 nan 8.150 nan 0.000 0.443 298 S N -0.570 115.151 115.700 0.035 0.000 2.356 298 S HA -0.039 4.434 4.470 0.005 0.000 0.223 298 S C 2.099 176.764 174.600 0.109 0.000 1.032 298 S CA 1.823 60.074 58.200 0.085 0.000 1.005 298 S CB -0.795 62.447 63.200 0.070 0.000 0.867 298 S HN 0.695 nan 8.310 nan 0.000 0.449 299 G N 0.272 109.095 108.800 0.037 0.000 2.440 299 G HA2 -0.152 3.811 3.960 0.005 0.000 0.218 299 G HA3 -0.152 3.811 3.960 0.005 0.000 0.218 299 G C 1.132 176.170 174.900 0.230 0.000 1.154 299 G CA 0.814 45.960 45.100 0.076 0.000 0.767 299 G HN 0.540 nan 8.290 nan 0.000 0.552 300 F N 1.771 121.802 119.950 0.134 0.000 2.269 300 F HA 0.083 4.613 4.527 0.004 0.000 0.301 300 F C 2.700 178.649 175.800 0.248 0.000 1.082 300 F CA 0.239 58.337 58.000 0.163 0.000 1.360 300 F CB -0.803 38.146 39.000 -0.084 0.000 1.041 300 F HN 0.188 nan 8.300 nan 0.000 0.512 301 G N -0.628 108.376 108.800 0.339 0.000 2.408 301 G HA2 -0.146 3.817 3.960 0.005 0.000 0.215 301 G HA3 -0.146 3.817 3.960 0.005 0.000 0.215 301 G C 1.583 176.593 174.900 0.184 0.000 1.156 301 G CA 0.269 45.511 45.100 0.236 0.000 0.793 301 G HN 0.319 nan 8.290 nan 0.000 0.535 302 E N 0.614 120.929 120.200 0.192 0.000 2.106 302 E HA 0.016 4.369 4.350 0.005 0.000 0.192 302 E C 2.861 179.539 176.600 0.131 0.000 0.984 302 E CA 0.655 57.147 56.400 0.153 0.000 0.806 302 E CB -0.121 29.690 29.700 0.185 0.000 0.750 302 E HN 0.388 nan 8.360 nan 0.000 0.458 303 A N 2.130 125.071 122.820 0.203 0.000 1.851 303 A HA -0.148 4.175 4.320 0.005 0.000 0.216 303 A C -0.233 177.324 177.584 -0.046 0.000 1.195 303 A CA 1.556 53.683 52.037 0.151 0.000 0.622 303 A CB -1.639 17.564 19.000 0.338 0.000 0.831 303 A HN 0.179 nan 8.150 nan 0.000 0.444 304 P HA -0.099 nan 4.420 nan 0.000 0.218 304 P C 1.336 178.436 177.300 -0.334 0.000 1.149 304 P CA 1.771 64.551 63.100 -0.532 0.000 0.817 304 P CB -0.456 30.807 31.700 -0.728 0.000 0.785 305 T N 0.119 114.582 114.554 -0.151 0.000 2.708 305 T HA -0.097 4.256 4.350 0.005 0.000 0.266 305 T C 2.051 176.685 174.700 -0.110 0.000 1.037 305 T CA 1.766 63.809 62.100 -0.095 0.000 1.146 305 T CB -0.857 67.998 68.868 -0.022 0.000 0.865 305 T HN 0.082 nan 8.240 nan 0.000 0.435 306 A N 1.036 123.798 122.820 -0.096 0.000 1.858 306 A HA -0.067 4.255 4.320 0.005 0.000 0.216 306 A C 2.609 179.930 177.584 -0.438 0.000 1.190 306 A CA 1.539 53.458 52.037 -0.196 0.000 0.617 306 A CB -1.107 17.869 19.000 -0.040 0.000 0.827 306 A HN 0.342 nan 8.150 nan 0.000 0.443 307 V N 1.044 120.784 119.914 -0.290 0.000 2.295 307 V HA -0.254 3.869 4.120 0.005 0.000 0.246 307 V C 2.309 178.256 176.094 -0.246 0.000 1.049 307 V CA 2.111 64.254 62.300 -0.262 0.000 1.024 307 V CB -0.921 30.812 31.823 -0.150 0.000 0.648 307 V HN 0.564 nan 8.190 nan 0.000 0.447 308 N N 0.482 119.051 118.700 -0.218 0.000 2.142 308 N HA -0.117 4.626 4.740 0.005 0.000 0.186 308 N C 1.682 177.121 175.510 -0.119 0.000 1.023 308 N CA 1.241 54.208 53.050 -0.138 0.000 0.852 308 N CB -0.444 37.967 38.487 -0.125 0.000 0.998 308 N HN 0.537 nan 8.380 nan 0.000 0.424 309 N N 1.305 119.909 118.700 -0.160 0.000 2.188 309 N HA -0.050 4.693 4.740 0.005 0.000 0.184 309 N C 1.709 177.123 175.510 -0.160 0.000 1.018 309 N CA 0.791 53.794 53.050 -0.078 0.000 0.858 309 N CB -0.047 38.475 38.487 0.058 0.000 0.989 309 N HN 0.196 nan 8.380 nan 0.000 0.426 310 A N 1.625 124.073 122.820 -0.620 0.000 1.902 310 A HA -0.186 4.137 4.320 0.005 0.000 0.217 310 A C 2.240 179.810 177.584 -0.025 0.000 1.181 310 A CA 1.603 53.361 52.037 -0.465 0.000 0.623 310 A CB -0.409 18.223 19.000 -0.613 0.000 0.818 310 A HN 0.156 nan 8.150 nan 0.000 0.443 311 K N 0.141 120.499 120.400 -0.070 0.000 2.026 311 K HA -0.017 4.306 4.320 0.005 0.000 0.208 311 K C 1.996 178.620 176.600 0.041 0.000 1.048 311 K CA 1.694 57.976 56.287 -0.009 0.000 0.929 311 K CB -0.555 31.922 32.500 -0.039 0.000 0.713 311 K HN 0.326 nan 8.250 nan 0.000 0.439 312 A N -0.382 122.469 122.820 0.051 0.000 1.933 312 A HA -0.166 4.157 4.320 0.005 0.000 0.218 312 A C 2.172 179.831 177.584 0.126 0.000 1.175 312 A CA 1.589 53.670 52.037 0.073 0.000 0.628 312 A CB -0.974 18.070 19.000 0.072 0.000 0.814 312 A HN 0.585 nan 8.150 nan 0.000 0.444 313 Y N 0.045 120.402 120.300 0.095 0.000 2.165 313 Y HA -0.209 4.344 4.550 0.004 0.000 0.286 313 Y C 2.224 178.186 175.900 0.103 0.000 1.155 313 Y CA 2.278 60.464 58.100 0.143 0.000 1.164 313 Y CB -0.259 38.367 38.460 0.276 0.000 0.978 313 Y HN 0.277 nan 8.280 nan 0.000 0.513 314 M N -0.795 118.859 119.600 0.090 0.000 2.288 314 M HA -0.058 4.425 4.480 0.005 0.000 0.266 314 M C -0.104 176.156 176.300 -0.065 0.000 1.072 314 M CA 1.327 56.620 55.300 -0.011 0.000 1.132 314 M CB 0.148 32.812 32.600 0.108 0.000 1.386 314 M HN 0.117 nan 8.290 nan 0.000 0.432 315 D N 0.148 120.529 120.400 -0.031 0.000 2.375 315 D HA 0.201 4.844 4.640 0.005 0.000 0.259 315 D C -2.097 174.188 176.300 -0.025 0.000 1.235 315 D CA -2.080 51.900 54.000 -0.034 0.000 0.924 315 D CB 1.196 41.984 40.800 -0.021 0.000 1.143 315 D HN -0.092 nan 8.370 nan 0.000 0.529 316 P HA -0.119 nan 4.420 nan 0.000 0.226 316 P C 0.871 178.165 177.300 -0.010 0.000 1.146 316 P CA 0.598 63.686 63.100 -0.021 0.000 0.773 316 P CB 0.465 32.145 31.700 -0.033 0.000 0.772 317 K N -0.646 119.745 120.400 -0.014 0.000 2.379 317 K HA 0.200 4.523 4.320 0.005 0.000 0.194 317 K C 1.040 177.634 176.600 -0.009 0.000 1.031 317 K CA -0.047 56.233 56.287 -0.011 0.000 1.037 317 K CB 0.102 32.593 32.500 -0.014 0.000 0.824 317 K HN 0.062 nan 8.250 nan 0.000 0.516 318 A N 2.036 124.851 122.820 -0.008 0.000 2.450 318 A HA 0.191 4.514 4.320 0.005 0.000 0.255 318 A C -0.002 177.582 177.584 -0.001 0.000 1.096 318 A CA -0.180 51.853 52.037 -0.008 0.000 0.778 318 A CB 0.157 19.151 19.000 -0.009 0.000 1.031 318 A HN 0.153 nan 8.150 nan 0.000 0.494 319 R N 2.226 122.723 120.500 -0.003 0.000 2.491 319 R HA 0.161 4.504 4.340 0.005 0.000 0.283 319 R C 0.980 177.281 176.300 0.003 0.000 1.072 319 R CA -0.390 55.711 56.100 0.001 0.000 1.048 319 R CB 0.769 31.067 30.300 -0.004 0.000 0.983 319 R HN 0.586 nan 8.270 nan 0.000 0.450 320 V N 1.867 121.786 119.914 0.008 0.000 2.332 320 V HA -0.224 3.899 4.120 0.005 0.000 0.248 320 V C 1.101 177.195 176.094 0.000 0.000 1.055 320 V CA 1.575 63.877 62.300 0.003 0.000 1.038 320 V CB -0.411 31.419 31.823 0.011 0.000 0.651 320 V HN 0.684 nan 8.190 nan 0.000 0.450 321 Q N 1.904 121.709 119.800 0.008 0.000 2.262 321 Q HA 0.155 4.498 4.340 0.005 0.000 0.272 321 Q C -2.320 173.695 176.000 0.024 0.000 1.076 321 Q CA -1.613 54.200 55.803 0.017 0.000 0.905 321 Q CB 0.670 29.417 28.738 0.015 0.000 1.182 321 Q HN 0.323 nan 8.270 nan 0.000 0.390 322 P HA 0.105 nan 4.420 nan 0.000 0.274 322 P C -0.570 176.758 177.300 0.047 0.000 1.246 322 P CA -0.307 62.843 63.100 0.084 0.000 0.795 322 P CB 0.695 32.520 31.700 0.210 0.000 1.006 323 L N 1.093 122.328 121.223 0.020 0.000 2.472 323 L HA 0.149 4.492 4.340 0.005 0.000 0.260 323 L C 1.117 178.028 176.870 0.069 0.000 1.209 323 L CA -0.609 54.207 54.840 -0.040 0.000 0.817 323 L CB -0.248 41.794 42.059 -0.029 0.000 1.106 323 L HN 0.389 nan 8.230 nan 0.000 0.479 324 H N 0.402 119.522 119.070 0.083 0.000 2.886 324 H HA -0.021 4.538 4.556 0.004 0.000 0.329 324 H C 1.151 176.552 175.328 0.120 0.000 1.044 324 H CA 0.174 56.279 56.048 0.095 0.000 1.456 324 H CB 1.107 30.913 29.762 0.074 0.000 1.464 324 H HN 0.648 nan 8.280 nan 0.000 0.573 325 S N 1.788 117.648 115.700 0.267 0.000 2.399 325 S HA -0.196 4.277 4.470 0.005 0.000 0.231 325 S C 2.024 176.750 174.600 0.209 0.000 1.022 325 S CA 1.368 59.717 58.200 0.249 0.000 0.983 325 S CB -0.548 62.763 63.200 0.186 0.000 0.803 325 S HN 0.769 nan 8.310 nan 0.000 0.480 326 T N 0.741 115.381 114.554 0.144 0.000 2.803 326 T HA -0.139 4.214 4.350 0.005 0.000 0.269 326 T C 2.062 176.844 174.700 0.135 0.000 1.052 326 T CA 1.783 63.938 62.100 0.093 0.000 1.136 326 T CB -1.011 67.878 68.868 0.034 0.000 0.864 326 T HN 0.707 nan 8.240 nan 0.000 0.467 327 S N 1.145 116.954 115.700 0.182 0.000 2.421 327 S HA 0.217 4.690 4.470 0.005 0.000 0.224 327 S C 2.083 176.779 174.600 0.161 0.000 1.035 327 S CA 0.038 58.331 58.200 0.155 0.000 0.953 327 S CB -0.685 62.603 63.200 0.146 0.000 0.810 327 S HN 0.485 nan 8.310 nan 0.000 0.497 328 L N -0.259 121.093 121.223 0.215 0.000 2.109 328 L HA 0.198 4.541 4.340 0.005 0.000 0.207 328 L C 0.971 177.941 176.870 0.167 0.000 1.086 328 L CA 0.727 55.673 54.840 0.176 0.000 0.760 328 L CB -0.380 41.788 42.059 0.181 0.000 0.910 328 L HN 0.265 nan 8.230 nan 0.000 0.437 329 F N 0.000 119.981 119.950 0.052 0.000 2.286 329 F HA 0.000 4.530 4.527 0.005 0.000 0.279 329 F CA 0.000 58.022 58.000 0.036 0.000 1.383 329 F CB 0.000 39.022 39.000 0.037 0.000 1.145 329 F HN 0.000 nan 8.300 nan 0.000 0.574