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 1xvx_1_A DATA FIRST_RESID 2 DATA SEQUENCE SNDSGIVVYN AQHENLVKSW VDGFTKDTGI KVTLRNGGDS ELGNQLVQEG DATA SEQUENCE SASPADVFLT ENSPAMVLVD NAKLFAPLDA VTQAQVAQEY RPEHGRWTGI DATA SEQUENCE AARSTVFVYN PEKISEAELP KSIMDLAKPE WKGRWAASPS GADFQAIVSA DATA SEQUENCE MLELKGEKAT LEWLKAMKTN FTAYKGNSTV MKAVNAGQID GGVIYHYYRF DATA SEQUENCE VDQAKTGENS GKTQLHYFKH QDPGAFVSIS GGGVLASSKH PKEAQEFVKW DATA SEQUENCE ITGKSGQDIL RTNNAFEYAV GVDAASNPKL VPLKDLDAPK VEPSKLNSKK DATA SEQUENCE VVELMTEAGL L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 3 N N 2.731 121.426 118.700 -0.008 0.000 2.473 3 N HA 0.444 5.186 4.740 0.003 0.000 0.291 3 N C -0.721 174.792 175.510 0.005 0.000 1.083 3 N CA -0.239 52.807 53.050 -0.007 0.000 0.951 3 N CB 1.225 39.694 38.487 -0.030 0.000 1.164 3 N HN 0.535 nan 8.380 nan 0.000 0.480 4 D N -0.193 120.221 120.400 0.023 0.000 2.453 4 D HA 0.147 4.789 4.640 0.003 0.000 0.282 4 D C 0.402 176.705 176.300 0.005 0.000 1.222 4 D CA -0.389 53.633 54.000 0.038 0.000 1.079 4 D CB -0.082 40.779 40.800 0.102 0.000 1.128 4 D HN 0.216 nan 8.370 nan 0.000 0.568 5 S N -1.458 114.242 115.700 0.000 0.000 2.555 5 S HA 0.354 4.826 4.470 0.003 0.000 0.230 5 S C 1.099 175.630 174.600 -0.114 0.000 0.978 5 S CA 0.407 58.580 58.200 -0.046 0.000 0.934 5 S CB -0.921 62.260 63.200 -0.031 0.000 0.766 5 S HN 0.922 nan 8.310 nan 0.000 0.533 6 G N 1.680 110.382 108.800 -0.163 0.000 2.584 6 G HA2 -0.228 3.734 3.960 0.003 0.000 0.229 6 G HA3 -0.228 3.734 3.960 0.003 0.000 0.229 6 G C -0.315 174.349 174.900 -0.393 0.000 1.320 6 G CA -0.300 44.681 45.100 -0.198 0.000 0.891 6 G HN 0.672 nan 8.290 nan 0.000 0.573 7 I N -2.534 117.885 120.570 -0.251 0.000 2.707 7 I HA 0.835 5.006 4.170 0.003 0.000 0.309 7 I C 0.071 176.071 176.117 -0.195 0.000 1.001 7 I CA -1.454 59.692 61.300 -0.256 0.000 1.129 7 I CB 2.021 39.912 38.000 -0.181 0.000 1.308 7 I HN 0.470 nan 8.210 nan 0.000 0.466 8 V N 4.755 124.586 119.914 -0.140 0.000 2.370 8 V HA 0.367 4.488 4.120 0.003 0.000 0.283 8 V C -0.049 176.021 176.094 -0.040 0.000 1.023 8 V CA -0.552 61.715 62.300 -0.056 0.000 0.857 8 V CB 1.581 33.408 31.823 0.006 0.000 0.985 8 V HN 0.546 nan 8.190 nan 0.000 0.443 9 V N 5.657 125.571 119.914 -0.000 0.000 2.384 9 V HA 0.379 4.501 4.120 0.003 0.000 0.287 9 V C -0.754 175.517 176.094 0.295 0.000 1.020 9 V CA -0.843 61.494 62.300 0.062 0.000 0.850 9 V CB 1.407 33.181 31.823 -0.082 0.000 0.987 9 V HN 0.665 nan 8.190 nan 0.000 0.436 10 Y N 3.764 124.135 120.300 0.118 0.000 2.584 10 Y HA 0.272 4.823 4.550 0.002 0.000 0.351 10 Y C 0.633 176.706 175.900 0.289 0.000 1.030 10 Y CA -0.814 57.383 58.100 0.163 0.000 1.332 10 Y CB 0.191 38.709 38.460 0.096 0.000 1.148 10 Y HN 0.698 nan 8.280 nan 0.000 0.528 11 N N 2.047 120.931 118.700 0.307 0.000 2.476 11 N HA 0.488 5.230 4.740 0.003 0.000 0.257 11 N C -0.020 175.591 175.510 0.168 0.000 0.970 11 N CA -0.167 53.021 53.050 0.230 0.000 0.938 11 N CB 1.174 39.759 38.487 0.163 0.000 1.144 11 N HN 0.542 nan 8.380 nan 0.000 0.500 12 A N 2.635 125.548 122.820 0.155 0.000 2.390 12 A HA 0.146 4.468 4.320 0.003 0.000 0.232 12 A C 0.755 178.327 177.584 -0.020 0.000 1.233 12 A CA 0.005 52.091 52.037 0.081 0.000 0.907 12 A CB -0.097 18.982 19.000 0.131 0.000 0.967 12 A HN 0.646 nan 8.150 nan 0.000 0.512 13 Q N 0.819 120.609 119.800 -0.016 0.000 2.368 13 Q HA 0.130 4.472 4.340 0.003 0.000 0.237 13 Q C -0.295 175.646 176.000 -0.098 0.000 0.987 13 Q CA -0.199 55.562 55.803 -0.070 0.000 0.896 13 Q CB 0.178 28.902 28.738 -0.023 0.000 1.241 13 Q HN 0.549 nan 8.270 nan 0.000 0.485 14 H N 2.289 121.306 119.070 -0.088 0.000 3.094 14 H HA -0.092 4.466 4.556 0.002 0.000 0.320 14 H C 0.512 175.798 175.328 -0.070 0.000 1.000 14 H CA 0.798 56.801 56.048 -0.075 0.000 1.413 14 H CB 0.815 30.488 29.762 -0.148 0.000 1.405 14 H HN 0.860 nan 8.280 nan 0.000 0.586 15 E N 3.183 123.432 120.200 0.083 0.000 2.085 15 E HA -0.218 4.134 4.350 0.003 0.000 0.194 15 E C 1.119 177.735 176.600 0.026 0.000 0.994 15 E CA 1.008 57.439 56.400 0.052 0.000 0.801 15 E CB 0.283 30.019 29.700 0.059 0.000 0.743 15 E HN 0.528 nan 8.360 nan 0.000 0.453 16 N N 0.601 119.311 118.700 0.017 0.000 2.270 16 N HA -0.135 4.607 4.740 0.003 0.000 0.181 16 N C 1.926 177.376 175.510 -0.101 0.000 1.016 16 N CA 0.527 53.562 53.050 -0.024 0.000 0.870 16 N CB -0.252 38.225 38.487 -0.017 0.000 0.979 16 N HN 0.263 nan 8.380 nan 0.000 0.431 17 L N 0.703 121.824 121.223 -0.170 0.000 1.994 17 L HA -0.133 4.209 4.340 0.003 0.000 0.208 17 L C 1.839 178.486 176.870 -0.371 0.000 1.071 17 L CA 1.147 55.769 54.840 -0.363 0.000 0.745 17 L CB -0.182 41.600 42.059 -0.461 0.000 0.892 17 L HN -0.109 nan 8.230 nan 0.000 0.431 18 V N -0.084 119.731 119.914 -0.166 0.000 2.515 18 V HA -0.213 3.909 4.120 0.003 0.000 0.250 18 V C 2.618 178.797 176.094 0.142 0.000 1.058 18 V CA 1.365 63.699 62.300 0.057 0.000 1.064 18 V CB -0.699 31.219 31.823 0.159 0.000 0.675 18 V HN 0.388 nan 8.190 nan 0.000 0.461 19 K N 0.986 121.424 120.400 0.062 0.000 2.097 19 K HA -0.134 4.188 4.320 0.003 0.000 0.206 19 K C 2.515 179.174 176.600 0.099 0.000 1.049 19 K CA 1.746 58.082 56.287 0.081 0.000 0.933 19 K CB -0.641 31.886 32.500 0.045 0.000 0.717 19 K HN 0.682 nan 8.250 nan 0.000 0.442 20 S N -0.240 115.485 115.700 0.042 0.000 2.382 20 S HA -0.143 4.328 4.470 0.003 0.000 0.228 20 S C 1.863 176.621 174.600 0.264 0.000 1.027 20 S CA 0.561 58.803 58.200 0.071 0.000 0.991 20 S CB -0.417 62.752 63.200 -0.052 0.000 0.823 20 S HN 0.279 nan 8.310 nan 0.000 0.469 21 W N 1.784 123.175 121.300 0.152 0.000 2.378 21 W HA 0.113 4.775 4.660 0.002 0.000 0.313 21 W C 2.641 179.255 176.519 0.158 0.000 1.197 21 W CA -0.040 57.453 57.345 0.248 0.000 1.304 21 W CB -1.272 28.305 29.460 0.196 0.000 1.148 21 W HN 0.183 nan 8.180 nan 0.000 0.494 22 V N 0.787 120.949 119.914 0.413 0.000 2.332 22 V HA -0.299 3.823 4.120 0.003 0.000 0.248 22 V C 2.038 178.229 176.094 0.162 0.000 1.055 22 V CA 2.279 64.751 62.300 0.288 0.000 1.038 22 V CB -0.957 30.990 31.823 0.207 0.000 0.651 22 V HN -0.015 nan 8.190 nan 0.000 0.450 23 D N 0.747 121.231 120.400 0.140 0.000 2.106 23 D HA -0.148 4.493 4.640 0.003 0.000 0.191 23 D C 2.210 178.545 176.300 0.059 0.000 0.997 23 D CA 1.847 55.899 54.000 0.087 0.000 0.834 23 D CB -0.750 40.104 40.800 0.090 0.000 0.956 23 D HN 0.470 nan 8.370 nan 0.000 0.448 24 G N -0.166 108.705 108.800 0.119 0.000 2.418 24 G HA2 -0.264 3.697 3.960 0.003 0.000 0.217 24 G HA3 -0.264 3.697 3.960 0.003 0.000 0.217 24 G C 1.523 176.274 174.900 -0.249 0.000 1.158 24 G CA 0.452 45.639 45.100 0.146 0.000 0.771 24 G HN 0.267 nan 8.290 nan 0.000 0.545 25 F N 2.092 121.470 119.950 -0.953 0.000 2.102 25 F HA -0.055 4.474 4.527 0.003 0.000 0.298 25 F C 2.775 178.237 175.800 -0.563 0.000 1.105 25 F CA 2.129 59.313 58.000 -1.360 0.000 1.239 25 F CB -0.504 37.862 39.000 -1.057 0.000 0.991 25 F HN 0.095 nan 8.300 nan 0.000 0.474 26 T N 0.544 114.884 114.554 -0.357 0.000 2.821 26 T HA -0.181 4.171 4.350 0.003 0.000 0.267 26 T C 1.983 176.520 174.700 -0.272 0.000 1.046 26 T CA 1.474 63.373 62.100 -0.334 0.000 1.139 26 T CB -0.291 68.514 68.868 -0.105 0.000 0.871 26 T HN 0.243 nan 8.240 nan 0.000 0.454 27 K N 0.857 121.153 120.400 -0.174 0.000 2.032 27 K HA -0.188 4.133 4.320 0.003 0.000 0.209 27 K C 1.745 178.275 176.600 -0.116 0.000 1.048 27 K CA 1.832 58.059 56.287 -0.100 0.000 0.927 27 K CB -0.097 32.389 32.500 -0.023 0.000 0.712 27 K HN 0.138 nan 8.250 nan 0.000 0.441 28 D N -0.666 119.644 120.400 -0.151 0.000 2.117 28 D HA -0.103 4.539 4.640 0.003 0.000 0.198 28 D C 1.829 178.026 176.300 -0.172 0.000 0.982 28 D CA 1.899 55.851 54.000 -0.080 0.000 0.828 28 D CB 0.012 40.872 40.800 0.100 0.000 0.967 28 D HN 0.511 nan 8.370 nan 0.000 0.464 29 T N -4.682 109.638 114.554 -0.391 0.000 2.971 29 T HA 0.361 4.713 4.350 0.003 0.000 0.252 29 T C 1.716 176.231 174.700 -0.309 0.000 1.022 29 T CA 0.762 62.627 62.100 -0.390 0.000 0.980 29 T CB 0.887 69.334 68.868 -0.700 0.000 1.044 29 T HN 0.159 nan 8.240 nan 0.000 0.501 30 G N 1.826 110.441 108.800 -0.308 0.000 2.184 30 G HA2 -0.226 3.736 3.960 0.003 0.000 0.264 30 G HA3 -0.226 3.736 3.960 0.003 0.000 0.264 30 G C 0.062 174.840 174.900 -0.205 0.000 0.975 30 G CA 0.202 45.180 45.100 -0.203 0.000 0.642 30 G HN 0.680 nan 8.290 nan 0.000 0.536 31 I N 1.695 122.071 120.570 -0.323 0.000 2.436 31 I HA 0.202 4.374 4.170 0.003 0.000 0.289 31 I C 0.898 176.955 176.117 -0.100 0.000 1.083 31 I CA -0.158 61.030 61.300 -0.187 0.000 1.372 31 I CB 0.724 38.647 38.000 -0.128 0.000 1.408 31 I HN 0.003 nan 8.210 nan 0.000 0.516 32 K N 5.227 125.594 120.400 -0.055 0.000 2.326 32 K HA 0.457 4.779 4.320 0.003 0.000 0.275 32 K C -0.797 175.785 176.600 -0.030 0.000 1.018 32 K CA -0.417 55.846 56.287 -0.039 0.000 0.962 32 K CB 1.376 33.846 32.500 -0.051 0.000 0.953 32 K HN 0.318 nan 8.250 nan 0.000 0.475 33 V N 2.292 122.186 119.914 -0.034 0.000 2.531 33 V HA 0.198 4.319 4.120 0.003 0.000 0.301 33 V C -0.430 175.616 176.094 -0.080 0.000 1.034 33 V CA -0.832 61.405 62.300 -0.106 0.000 0.865 33 V CB 1.983 33.706 31.823 -0.168 0.000 0.995 33 V HN 0.759 nan 8.190 nan 0.000 0.424 34 T N 6.470 120.970 114.554 -0.089 0.000 2.756 34 T HA 0.571 4.923 4.350 0.003 0.000 0.290 34 T C -0.248 174.438 174.700 -0.024 0.000 0.985 34 T CA -0.247 61.827 62.100 -0.043 0.000 0.955 34 T CB 0.583 69.431 68.868 -0.032 0.000 0.930 34 T HN 0.343 nan 8.240 nan 0.000 0.451 35 L N 4.362 125.584 121.223 -0.001 0.000 2.292 35 L HA 0.514 4.856 4.340 0.003 0.000 0.284 35 L C 0.683 177.574 176.870 0.034 0.000 1.065 35 L CA -0.617 54.239 54.840 0.028 0.000 0.806 35 L CB 0.757 42.837 42.059 0.036 0.000 1.175 35 L HN 0.379 nan 8.230 nan 0.000 0.431 36 R N 3.220 123.753 120.500 0.055 0.000 2.358 36 R HA 0.357 4.699 4.340 0.003 0.000 0.309 36 R C -0.997 175.282 176.300 -0.035 0.000 1.026 36 R CA -0.772 55.316 56.100 -0.021 0.000 0.909 36 R CB 1.120 31.365 30.300 -0.091 0.000 1.153 36 R HN 0.562 nan 8.270 nan 0.000 0.515 37 N N 1.132 119.820 118.700 -0.020 0.000 2.524 37 N HA 0.549 5.291 4.740 0.003 0.000 0.283 37 N C 0.226 175.724 175.510 -0.019 0.000 1.142 37 N CA -0.021 53.033 53.050 0.005 0.000 0.984 37 N CB 2.084 40.583 38.487 0.020 0.000 1.155 37 N HN 0.752 nan 8.380 nan 0.000 0.467 38 G N -1.305 107.503 108.800 0.012 0.000 2.489 38 G HA2 0.501 4.463 3.960 0.003 0.000 0.305 38 G HA3 0.501 4.463 3.960 0.003 0.000 0.305 38 G C -0.931 173.999 174.900 0.049 0.000 1.311 38 G CA -0.595 44.513 45.100 0.013 0.000 0.813 38 G HN 0.574 nan 8.290 nan 0.000 0.480 39 G N -1.050 107.785 108.800 0.059 0.000 2.504 39 G HA2 0.444 4.406 3.960 0.003 0.000 0.288 39 G HA3 0.444 4.406 3.960 0.003 0.000 0.288 39 G C 0.338 175.318 174.900 0.134 0.000 1.182 39 G CA 0.259 45.408 45.100 0.082 0.000 0.894 39 G HN 0.368 nan 8.290 nan 0.000 0.521 40 D N 0.355 120.840 120.400 0.141 0.000 2.126 40 D HA -0.150 4.492 4.640 0.003 0.000 0.190 40 D C 2.737 179.178 176.300 0.235 0.000 1.001 40 D CA 1.991 56.108 54.000 0.196 0.000 0.841 40 D CB -0.072 40.806 40.800 0.130 0.000 0.949 40 D HN 0.294 nan 8.370 nan 0.000 0.446 41 S N 0.323 116.117 115.700 0.156 0.000 2.355 41 S HA -0.165 4.306 4.470 0.003 0.000 0.222 41 S C 1.856 176.514 174.600 0.096 0.000 1.031 41 S CA 1.336 59.611 58.200 0.126 0.000 0.993 41 S CB -0.349 62.913 63.200 0.102 0.000 0.859 41 S HN 0.547 nan 8.310 nan 0.000 0.453 42 E N 1.440 121.686 120.200 0.078 0.000 2.106 42 E HA -0.097 4.255 4.350 0.003 0.000 0.192 42 E C 1.977 178.583 176.600 0.010 0.000 0.984 42 E CA 0.903 57.325 56.400 0.036 0.000 0.806 42 E CB -0.501 29.213 29.700 0.022 0.000 0.750 42 E HN 0.403 nan 8.360 nan 0.000 0.458 43 L N 1.042 122.292 121.223 0.045 0.000 2.072 43 L HA -0.018 4.324 4.340 0.003 0.000 0.205 43 L C 2.738 179.505 176.870 -0.171 0.000 1.079 43 L CA 1.128 55.956 54.840 -0.020 0.000 0.752 43 L CB -0.708 41.440 42.059 0.148 0.000 0.906 43 L HN 0.351 nan 8.230 nan 0.000 0.436 44 G N 0.046 108.824 108.800 -0.036 0.000 2.446 44 G HA2 -0.347 3.615 3.960 0.003 0.000 0.217 44 G HA3 -0.347 3.615 3.960 0.003 0.000 0.217 44 G C 1.395 176.238 174.900 -0.096 0.000 1.168 44 G CA 1.027 46.069 45.100 -0.097 0.000 0.771 44 G HN 0.309 nan 8.290 nan 0.000 0.551 45 N N 0.346 119.028 118.700 -0.029 0.000 2.166 45 N HA -0.102 4.640 4.740 0.003 0.000 0.186 45 N C 2.176 177.661 175.510 -0.042 0.000 1.019 45 N CA 1.595 54.629 53.050 -0.026 0.000 0.856 45 N CB -0.422 38.064 38.487 -0.001 0.000 0.993 45 N HN 0.532 nan 8.380 nan 0.000 0.426 46 Q N -0.030 119.743 119.800 -0.045 0.000 2.061 46 Q HA -0.115 4.226 4.340 0.003 0.000 0.204 46 Q C 2.079 178.073 176.000 -0.010 0.000 0.984 46 Q CA 1.330 57.120 55.803 -0.022 0.000 0.846 46 Q CB -0.114 28.605 28.738 -0.032 0.000 0.902 46 Q HN 0.423 nan 8.270 nan 0.000 0.421 47 L N -0.268 120.911 121.223 -0.073 0.000 2.046 47 L HA -0.193 4.149 4.340 0.003 0.000 0.208 47 L C 2.428 179.219 176.870 -0.131 0.000 1.077 47 L CA 0.823 55.577 54.840 -0.144 0.000 0.747 47 L CB -0.400 41.455 42.059 -0.341 0.000 0.896 47 L HN 0.143 nan 8.230 nan 0.000 0.432 48 V N -0.702 119.141 119.914 -0.119 0.000 2.343 48 V HA -0.274 3.848 4.120 0.003 0.000 0.247 48 V C 2.511 178.572 176.094 -0.056 0.000 1.051 48 V CA 1.542 63.790 62.300 -0.087 0.000 1.036 48 V CB -0.508 31.276 31.823 -0.065 0.000 0.654 48 V HN 0.491 nan 8.190 nan 0.000 0.451 49 Q N -0.378 119.398 119.800 -0.040 0.000 2.187 49 Q HA -0.116 4.225 4.340 0.003 0.000 0.199 49 Q C 2.167 178.155 176.000 -0.019 0.000 0.957 49 Q CA 1.117 56.906 55.803 -0.023 0.000 0.857 49 Q CB -0.125 28.604 28.738 -0.015 0.000 0.929 49 Q HN 0.719 nan 8.270 nan 0.000 0.453 50 E N 0.009 120.198 120.200 -0.019 0.000 2.112 50 E HA 0.012 4.364 4.350 0.003 0.000 0.190 50 E C 1.164 177.746 176.600 -0.031 0.000 0.979 50 E CA 0.438 56.830 56.400 -0.012 0.000 0.814 50 E CB -0.005 29.701 29.700 0.010 0.000 0.762 50 E HN 0.371 nan 8.360 nan 0.000 0.460 51 G N 1.298 110.067 108.800 -0.052 0.000 2.651 51 G HA2 -0.467 3.495 3.960 0.003 0.000 0.315 51 G HA3 -0.467 3.495 3.960 0.003 0.000 0.315 51 G C 1.115 175.982 174.900 -0.056 0.000 1.258 51 G CA 1.284 46.349 45.100 -0.059 0.000 1.002 51 G HN 0.457 nan 8.290 nan 0.000 0.551 52 S N 0.308 115.984 115.700 -0.039 0.000 2.555 52 S HA 0.399 4.871 4.470 0.003 0.000 0.230 52 S C 2.194 176.777 174.600 -0.027 0.000 0.978 52 S CA 1.313 59.494 58.200 -0.033 0.000 0.934 52 S CB 0.048 63.235 63.200 -0.022 0.000 0.766 52 S HN 1.922 nan 8.310 nan 0.000 0.533 53 A N 1.060 123.866 122.820 -0.024 0.000 2.251 53 A HA 0.412 4.733 4.320 0.003 0.000 0.209 53 A C 1.164 178.741 177.584 -0.012 0.000 1.187 53 A CA 0.059 52.088 52.037 -0.013 0.000 0.823 53 A CB -0.404 18.592 19.000 -0.005 0.000 0.846 53 A HN 0.457 nan 8.150 nan 0.000 0.486 54 S N 1.003 116.683 115.700 -0.034 0.000 2.549 54 S HA 0.261 4.733 4.470 0.003 0.000 0.286 54 S C -1.050 173.515 174.600 -0.059 0.000 1.314 54 S CA -0.753 57.416 58.200 -0.053 0.000 1.062 54 S CB 0.713 63.830 63.200 -0.139 0.000 0.865 54 S HN 0.348 nan 8.310 nan 0.000 0.498 55 P HA 0.208 nan 4.420 nan 0.000 0.249 55 P C -0.105 177.132 177.300 -0.105 0.000 1.229 55 P CA 0.012 63.101 63.100 -0.019 0.000 0.788 55 P CB -0.151 31.580 31.700 0.051 0.000 1.072 56 A N 0.865 123.483 122.820 -0.338 0.000 2.450 56 A HA 0.142 4.463 4.320 0.003 0.000 0.255 56 A C 0.937 178.386 177.584 -0.224 0.000 1.096 56 A CA 0.044 51.766 52.037 -0.526 0.000 0.778 56 A CB 0.147 18.386 19.000 -1.268 0.000 1.031 56 A HN -0.031 nan 8.150 nan 0.000 0.494 57 D N 0.840 121.169 120.400 -0.118 0.000 2.323 57 D HA 0.157 4.799 4.640 0.003 0.000 0.218 57 D C 0.024 176.347 176.300 0.039 0.000 0.973 57 D CA 1.096 55.087 54.000 -0.014 0.000 0.890 57 D CB 0.510 41.314 40.800 0.007 0.000 1.011 57 D HN 0.281 nan 8.370 nan 0.000 0.499 58 V N 1.066 121.006 119.914 0.044 0.000 2.925 58 V HA 0.338 4.459 4.120 0.003 0.000 0.311 58 V C -1.337 174.922 176.094 0.275 0.000 1.104 58 V CA -0.970 61.430 62.300 0.168 0.000 0.954 58 V CB 3.040 34.968 31.823 0.175 0.000 1.022 58 V HN -0.091 nan 8.190 nan 0.000 0.427 59 F N 4.877 124.933 119.950 0.178 0.000 2.467 59 F HA 0.775 5.303 4.527 0.002 0.000 0.336 59 F C -0.918 174.998 175.800 0.193 0.000 1.123 59 F CA -1.554 56.573 58.000 0.213 0.000 0.964 59 F CB 1.237 40.415 39.000 0.297 0.000 1.136 59 F HN 0.281 nan 8.300 nan 0.000 0.447 60 L N 5.358 126.650 121.223 0.114 0.000 2.346 60 L HA 0.678 5.020 4.340 0.003 0.000 0.276 60 L C -0.208 176.468 176.870 -0.324 0.000 1.006 60 L CA -0.755 54.037 54.840 -0.079 0.000 0.817 60 L CB 2.281 44.435 42.059 0.159 0.000 1.272 60 L HN 0.711 nan 8.230 nan 0.000 0.421 61 T N -2.919 111.420 114.554 -0.359 0.000 2.916 61 T HA 0.347 4.698 4.350 0.003 0.000 0.292 61 T C 0.461 175.085 174.700 -0.126 0.000 1.055 61 T CA -0.826 61.088 62.100 -0.311 0.000 1.009 61 T CB 2.273 70.871 68.868 -0.450 0.000 1.118 61 T HN 0.596 nan 8.240 nan 0.000 0.497 62 E N 0.878 121.039 120.200 -0.064 0.000 2.150 62 E HA -0.006 4.345 4.350 0.003 0.000 0.193 62 E C 0.483 177.093 176.600 0.017 0.000 0.985 62 E CA 0.786 57.180 56.400 -0.010 0.000 0.814 62 E CB 0.125 29.861 29.700 0.060 0.000 0.752 62 E HN 0.539 nan 8.360 nan 0.000 0.466 63 N N -1.280 117.437 118.700 0.027 0.000 2.629 63 N HA 0.173 4.915 4.740 0.003 0.000 0.279 63 N C 0.114 175.625 175.510 0.001 0.000 1.344 63 N CA -0.328 52.768 53.050 0.078 0.000 0.789 63 N CB 1.739 40.346 38.487 0.199 0.000 1.508 63 N HN -0.200 nan 8.380 nan 0.000 0.516 64 S N 0.837 116.584 115.700 0.079 0.000 2.395 64 S HA 0.020 4.492 4.470 0.003 0.000 0.225 64 S C -1.118 173.436 174.600 -0.077 0.000 1.027 64 S CA 0.958 59.147 58.200 -0.018 0.000 0.965 64 S CB -0.762 62.606 63.200 0.280 0.000 0.812 64 S HN 0.483 nan 8.310 nan 0.000 0.482 65 P HA -0.073 nan 4.420 nan 0.000 0.216 65 P C 1.377 178.689 177.300 0.020 0.000 1.150 65 P CA 1.430 64.562 63.100 0.053 0.000 0.843 65 P CB -0.085 31.666 31.700 0.086 0.000 0.787 66 A N -1.214 121.615 122.820 0.015 0.000 1.969 66 A HA -0.171 4.151 4.320 0.003 0.000 0.218 66 A C 2.121 179.747 177.584 0.070 0.000 1.169 66 A CA 1.510 53.601 52.037 0.090 0.000 0.635 66 A CB -1.277 17.835 19.000 0.187 0.000 0.810 66 A HN 0.051 nan 8.150 nan 0.000 0.445 67 M N -0.437 119.031 119.600 -0.220 0.000 2.117 67 M HA -0.117 4.365 4.480 0.003 0.000 0.262 67 M C 2.214 178.374 176.300 -0.234 0.000 1.065 67 M CA 1.327 56.353 55.300 -0.458 0.000 1.114 67 M CB -1.132 30.450 32.600 -1.697 0.000 1.361 67 M HN 0.270 nan 8.290 nan 0.000 0.408 68 V N 0.719 120.553 119.914 -0.135 0.000 2.332 68 V HA -0.269 3.852 4.120 0.003 0.000 0.248 68 V C 2.492 178.656 176.094 0.118 0.000 1.055 68 V CA 1.613 63.989 62.300 0.128 0.000 1.038 68 V CB -0.945 30.982 31.823 0.173 0.000 0.651 68 V HN 0.388 nan 8.190 nan 0.000 0.450 69 L N -0.110 121.157 121.223 0.074 0.000 2.012 69 L HA -0.156 4.186 4.340 0.003 0.000 0.210 69 L C 2.342 179.222 176.870 0.017 0.000 1.073 69 L CA 1.957 56.831 54.840 0.057 0.000 0.748 69 L CB -0.322 41.772 42.059 0.058 0.000 0.891 69 L HN 0.129 nan 8.230 nan 0.000 0.431 70 V N -0.331 119.578 119.914 -0.007 0.000 2.427 70 V HA -0.275 3.847 4.120 0.003 0.000 0.248 70 V C 2.191 178.124 176.094 -0.269 0.000 1.051 70 V CA 1.921 64.096 62.300 -0.208 0.000 1.048 70 V CB -0.701 30.922 31.823 -0.333 0.000 0.666 70 V HN 0.587 nan 8.190 nan 0.000 0.456 71 D N 0.302 120.705 120.400 0.006 0.000 2.144 71 D HA -0.176 4.466 4.640 0.003 0.000 0.200 71 D C 1.938 178.320 176.300 0.137 0.000 0.978 71 D CA 1.178 55.305 54.000 0.212 0.000 0.833 71 D CB -0.092 41.018 40.800 0.517 0.000 0.961 71 D HN 0.312 nan 8.370 nan 0.000 0.470 72 N N -0.020 118.753 118.700 0.121 0.000 2.223 72 N HA -0.094 4.647 4.740 0.003 0.000 0.185 72 N C 1.312 176.852 175.510 0.050 0.000 1.016 72 N CA 1.147 54.260 53.050 0.104 0.000 0.863 72 N CB -0.390 38.153 38.487 0.092 0.000 0.983 72 N HN 0.260 nan 8.380 nan 0.000 0.429 73 A N 0.535 123.354 122.820 -0.001 0.000 2.238 73 A HA 0.045 4.366 4.320 0.003 0.000 0.208 73 A C 0.393 177.955 177.584 -0.038 0.000 1.177 73 A CA 0.079 52.097 52.037 -0.031 0.000 0.804 73 A CB -0.288 18.669 19.000 -0.072 0.000 0.823 73 A HN 0.276 nan 8.150 nan 0.000 0.482 74 K N -1.450 118.941 120.400 -0.014 0.000 3.096 74 K HA -0.176 4.145 4.320 0.003 0.000 0.266 74 K C 0.161 176.740 176.600 -0.036 0.000 1.043 74 K CA 0.850 57.142 56.287 0.008 0.000 0.758 74 K CB -2.135 30.382 32.500 0.027 0.000 1.260 74 K HN 0.536 nan 8.250 nan 0.000 0.481 75 L N -0.521 120.617 121.223 -0.142 0.000 2.616 75 L HA 0.215 4.556 4.340 0.003 0.000 0.229 75 L C 0.562 177.346 176.870 -0.143 0.000 1.110 75 L CA -0.052 54.670 54.840 -0.197 0.000 0.884 75 L CB 0.111 41.978 42.059 -0.320 0.000 1.115 75 L HN 0.046 nan 8.230 nan 0.000 0.481 76 F N 0.669 120.657 119.950 0.063 0.000 2.377 76 F HA 0.530 5.059 4.527 0.003 0.000 0.328 76 F C 0.813 176.648 175.800 0.058 0.000 1.094 76 F CA -1.313 56.734 58.000 0.078 0.000 1.093 76 F CB 0.733 39.811 39.000 0.130 0.000 1.214 76 F HN -0.215 nan 8.300 nan 0.000 0.518 77 A N 3.108 126.100 122.820 0.286 0.000 2.293 77 A HA 0.691 5.013 4.320 0.003 0.000 0.302 77 A C -2.539 175.115 177.584 0.118 0.000 1.119 77 A CA -1.691 50.438 52.037 0.154 0.000 0.823 77 A CB -0.093 18.975 19.000 0.113 0.000 1.097 77 A HN 0.463 nan 8.150 nan 0.000 0.491 78 P HA 0.250 nan 4.420 nan 0.000 0.268 78 P C -0.709 176.600 177.300 0.014 0.000 1.205 78 P CA 0.061 63.179 63.100 0.030 0.000 0.771 78 P CB 0.331 32.041 31.700 0.017 0.000 0.858 79 L N 2.793 124.006 121.223 -0.017 0.000 2.397 79 L HA 0.178 4.520 4.340 0.003 0.000 0.271 79 L C 0.822 177.680 176.870 -0.021 0.000 1.148 79 L CA -0.487 54.338 54.840 -0.025 0.000 0.825 79 L CB 0.074 42.098 42.059 -0.058 0.000 1.117 79 L HN 0.298 nan 8.230 nan 0.000 0.456 80 D N 1.243 121.637 120.400 -0.011 0.000 2.419 80 D HA 0.016 4.658 4.640 0.003 0.000 0.236 80 D C 0.837 177.123 176.300 -0.022 0.000 1.165 80 D CA 0.390 54.385 54.000 -0.009 0.000 0.882 80 D CB 1.132 41.934 40.800 0.003 0.000 1.201 80 D HN 0.647 nan 8.370 nan 0.000 0.443 81 A N 2.040 124.848 122.820 -0.020 0.000 1.908 81 A HA -0.188 4.134 4.320 0.003 0.000 0.218 81 A C 2.160 179.724 177.584 -0.033 0.000 1.181 81 A CA 1.724 53.745 52.037 -0.027 0.000 0.627 81 A CB -0.716 18.272 19.000 -0.021 0.000 0.818 81 A HN 0.454 nan 8.150 nan 0.000 0.445 82 V N -0.264 119.633 119.914 -0.028 0.000 2.343 82 V HA -0.212 3.910 4.120 0.003 0.000 0.247 82 V C 2.456 178.521 176.094 -0.049 0.000 1.051 82 V CA 3.135 65.414 62.300 -0.034 0.000 1.036 82 V CB -1.012 30.796 31.823 -0.025 0.000 0.654 82 V HN 0.625 nan 8.190 nan 0.000 0.451 83 T N 0.153 114.678 114.554 -0.050 0.000 2.684 83 T HA -0.264 4.088 4.350 0.003 0.000 0.267 83 T C 1.836 176.490 174.700 -0.076 0.000 1.036 83 T CA 2.189 64.248 62.100 -0.068 0.000 1.148 83 T CB -0.327 68.502 68.868 -0.065 0.000 0.863 83 T HN 0.658 nan 8.240 nan 0.000 0.436 84 Q N 0.502 120.260 119.800 -0.069 0.000 2.170 84 Q HA 0.036 4.378 4.340 0.003 0.000 0.203 84 Q C 2.590 178.548 176.000 -0.070 0.000 0.976 84 Q CA 1.259 57.015 55.803 -0.078 0.000 0.858 84 Q CB -0.247 28.446 28.738 -0.075 0.000 0.907 84 Q HN 0.560 nan 8.270 nan 0.000 0.433 85 A N 0.575 123.359 122.820 -0.060 0.000 2.119 85 A HA -0.116 4.206 4.320 0.003 0.000 0.216 85 A C 1.773 179.324 177.584 -0.056 0.000 1.152 85 A CA 0.619 52.623 52.037 -0.054 0.000 0.708 85 A CB -0.032 18.940 19.000 -0.046 0.000 0.805 85 A HN 0.282 nan 8.150 nan 0.000 0.460 86 Q N -0.729 119.032 119.800 -0.065 0.000 2.331 86 Q HA 0.096 4.437 4.340 0.003 0.000 0.203 86 Q C -0.373 175.591 176.000 -0.061 0.000 0.944 86 Q CA 0.370 56.130 55.803 -0.072 0.000 0.892 86 Q CB 0.296 28.977 28.738 -0.095 0.000 0.983 86 Q HN 0.427 nan 8.270 nan 0.000 0.482 87 V N 1.087 120.970 119.914 -0.052 0.000 2.435 87 V HA 0.433 4.555 4.120 0.003 0.000 0.290 87 V C -0.086 176.009 176.094 0.002 0.000 1.030 87 V CA -0.960 61.328 62.300 -0.020 0.000 0.881 87 V CB 1.337 33.144 31.823 -0.026 0.000 0.983 87 V HN 0.175 nan 8.190 nan 0.000 0.445 88 A N 3.643 126.501 122.820 0.063 0.000 2.531 88 A HA 0.135 4.457 4.320 0.003 0.000 0.236 88 A C 1.403 178.961 177.584 -0.044 0.000 1.062 88 A CA 0.479 52.538 52.037 0.037 0.000 0.760 88 A CB 0.065 19.141 19.000 0.127 0.000 0.995 88 A HN 1.065 nan 8.150 nan 0.000 0.501 89 Q N 2.082 121.820 119.800 -0.102 0.000 2.152 89 Q HA -0.261 4.080 4.340 0.003 0.000 0.206 89 Q C 1.313 177.182 176.000 -0.217 0.000 0.985 89 Q CA 1.734 57.455 55.803 -0.138 0.000 0.863 89 Q CB -0.393 28.274 28.738 -0.119 0.000 0.904 89 Q HN 0.888 nan 8.270 nan 0.000 0.422 90 E N 0.329 120.313 120.200 -0.361 0.000 2.409 90 E HA -0.187 4.165 4.350 0.003 0.000 0.198 90 E C 0.277 176.474 176.600 -0.670 0.000 1.024 90 E CA 0.887 56.953 56.400 -0.558 0.000 0.861 90 E CB -0.135 29.130 29.700 -0.725 0.000 0.788 90 E HN 0.645 nan 8.360 nan 0.000 0.521 91 Y N 0.785 121.037 120.300 -0.079 0.000 2.681 91 Y HA 0.404 4.956 4.550 0.003 0.000 0.267 91 Y C 0.357 176.174 175.900 -0.139 0.000 1.166 91 Y CA -0.524 57.529 58.100 -0.077 0.000 1.209 91 Y CB 0.433 38.860 38.460 -0.056 0.000 1.161 91 Y HN -0.167 nan 8.280 nan 0.000 0.534 92 R N 1.510 121.935 120.500 -0.125 0.000 2.599 92 R HA 0.415 4.757 4.340 0.003 0.000 0.295 92 R C -2.758 173.338 176.300 -0.339 0.000 0.963 92 R CA -1.932 54.008 56.100 -0.266 0.000 0.883 92 R CB 1.313 31.487 30.300 -0.210 0.000 1.171 92 R HN -0.088 nan 8.270 nan 0.000 0.450 93 P HA -0.027 nan 4.420 nan 0.000 0.271 93 P C -0.095 177.058 177.300 -0.244 0.000 1.218 93 P CA -0.049 62.781 63.100 -0.450 0.000 0.780 93 P CB 1.018 32.235 31.700 -0.805 0.000 0.901 94 E N 1.202 121.344 120.200 -0.097 0.000 2.153 94 E HA -0.169 4.183 4.350 0.003 0.000 0.194 94 E C 0.045 176.666 176.600 0.036 0.000 0.988 94 E CA 1.007 57.388 56.400 -0.033 0.000 0.811 94 E CB 0.168 29.872 29.700 0.007 0.000 0.746 94 E HN 0.536 nan 8.360 nan 0.000 0.466 95 H N -1.416 117.625 119.070 -0.050 0.000 2.667 95 H HA 0.475 5.033 4.556 0.003 0.000 0.353 95 H C -0.660 174.678 175.328 0.017 0.000 1.072 95 H CA 0.501 56.545 56.048 -0.007 0.000 1.214 95 H CB 1.655 31.441 29.762 0.040 0.000 1.600 95 H HN 0.261 nan 8.280 nan 0.000 0.527 96 G N 3.414 111.964 108.800 -0.416 0.000 2.379 96 G HA2 -0.075 3.887 3.960 0.003 0.000 0.609 96 G HA3 -0.075 3.887 3.960 0.003 0.000 0.609 96 G C -0.994 173.819 174.900 -0.145 0.000 1.484 96 G CA -1.074 43.942 45.100 -0.140 0.000 0.921 96 G HN 0.645 nan 8.290 nan 0.000 0.658 97 R N 1.247 121.807 120.500 0.101 0.000 4.306 97 R HA 0.313 4.655 4.340 0.003 0.000 0.266 97 R C 0.236 176.528 176.300 -0.015 0.000 1.624 97 R CA -0.281 55.849 56.100 0.050 0.000 1.487 97 R CB 0.129 30.528 30.300 0.164 0.000 1.441 97 R HN 0.587 nan 8.270 nan 0.000 0.750 98 W N -1.339 119.811 121.300 -0.251 0.000 2.988 98 W HA 0.563 5.224 4.660 0.003 0.000 0.355 98 W C -1.470 174.930 176.519 -0.197 0.000 1.233 98 W CA -0.956 56.161 57.345 -0.380 0.000 1.176 98 W CB 1.061 30.213 29.460 -0.514 0.000 1.477 98 W HN -0.146 nan 8.180 nan 0.000 0.582 99 T N 0.118 114.698 114.554 0.043 0.000 2.903 99 T HA 0.554 4.905 4.350 0.003 0.000 0.299 99 T C -0.120 174.668 174.700 0.146 0.000 1.093 99 T CA 0.083 62.124 62.100 -0.098 0.000 1.002 99 T CB 1.235 70.046 68.868 -0.095 0.000 1.127 99 T HN 0.894 nan 8.240 nan 0.000 0.488 100 G N 1.761 110.592 108.800 0.050 0.000 2.491 100 G HA2 0.447 4.409 3.960 0.003 0.000 0.238 100 G HA3 0.447 4.409 3.960 0.003 0.000 0.238 100 G C 0.941 175.887 174.900 0.076 0.000 1.277 100 G CA 0.020 45.216 45.100 0.161 0.000 0.851 100 G HN 0.957 nan 8.290 nan 0.000 0.573 101 I N -1.338 119.282 120.570 0.083 0.000 4.592 101 I HA 0.690 4.861 4.170 0.003 0.000 0.329 101 I C 0.588 176.785 176.117 0.134 0.000 1.309 101 I CA 0.107 61.450 61.300 0.072 0.000 1.243 101 I CB 0.465 38.521 38.000 0.093 0.000 1.241 101 I HN 0.657 nan 8.210 nan 0.000 0.434 102 A N 1.078 123.931 122.820 0.055 0.000 2.566 102 A HA 0.896 5.217 4.320 0.003 0.000 0.290 102 A C -1.619 175.912 177.584 -0.088 0.000 1.071 102 A CA -0.062 51.969 52.037 -0.010 0.000 0.658 102 A CB 0.935 19.933 19.000 -0.003 0.000 1.285 102 A HN 0.569 nan 8.150 nan 0.000 0.427 103 A N 0.339 123.106 122.820 -0.089 0.000 2.566 103 A HA 0.985 5.307 4.320 0.003 0.000 0.292 103 A C -0.838 176.813 177.584 0.112 0.000 1.112 103 A CA -0.581 51.400 52.037 -0.093 0.000 0.707 103 A CB 1.442 20.269 19.000 -0.289 0.000 1.302 103 A HN 1.720 nan 8.150 nan 0.000 0.409 104 R N 0.122 120.651 120.500 0.048 0.000 2.668 104 R HA 0.705 5.047 4.340 0.003 0.000 0.272 104 R C -1.291 175.110 176.300 0.167 0.000 1.019 104 R CA -0.361 55.912 56.100 0.288 0.000 0.894 104 R CB 1.359 31.691 30.300 0.053 0.000 1.228 104 R HN 0.694 nan 8.270 nan 0.000 0.460 105 S N 0.839 116.871 115.700 0.554 0.000 2.480 105 S HA 0.304 4.775 4.470 0.003 0.000 0.286 105 S C -0.338 174.632 174.600 0.616 0.000 1.180 105 S CA -0.234 58.214 58.200 0.414 0.000 1.075 105 S CB 0.908 64.366 63.200 0.429 0.000 0.996 105 S HN 0.527 nan 8.310 nan 0.000 0.487 106 T N 4.106 119.000 114.554 0.567 0.000 2.946 106 T HA 0.371 4.722 4.350 0.003 0.000 0.311 106 T C 0.121 175.051 174.700 0.383 0.000 1.063 106 T CA -0.043 62.382 62.100 0.542 0.000 1.139 106 T CB 0.265 69.409 68.868 0.459 0.000 0.994 106 T HN 0.847 nan 8.240 nan 0.000 0.547 107 V N 0.152 120.234 119.914 0.279 0.000 3.159 107 V HA 0.753 4.875 4.120 0.003 0.000 0.308 107 V C -1.201 175.025 176.094 0.219 0.000 1.190 107 V CA -1.434 60.922 62.300 0.093 0.000 1.037 107 V CB 1.981 33.731 31.823 -0.122 0.000 1.060 107 V HN 0.653 nan 8.190 nan 0.000 0.437 108 F N 2.349 122.276 119.950 -0.038 0.000 2.334 108 F HA 0.690 5.219 4.527 0.003 0.000 0.367 108 F C 0.044 175.900 175.800 0.092 0.000 1.115 108 F CA -0.640 57.383 58.000 0.038 0.000 1.116 108 F CB 1.344 40.279 39.000 -0.107 0.000 1.230 108 F HN 0.651 nan 8.300 nan 0.000 0.484 109 V N 8.867 128.651 119.914 -0.216 0.000 2.614 109 V HA 0.346 4.468 4.120 0.003 0.000 0.291 109 V C -1.127 174.852 176.094 -0.191 0.000 1.049 109 V CA -0.024 62.180 62.300 -0.159 0.000 1.038 109 V CB 0.600 32.306 31.823 -0.195 0.000 0.980 109 V HN 0.724 nan 8.190 nan 0.000 0.481 110 Y N 4.005 124.204 120.300 -0.168 0.000 2.625 110 Y HA 0.572 5.124 4.550 0.003 0.000 0.338 110 Y C -0.700 175.177 175.900 -0.038 0.000 1.123 110 Y CA -1.433 56.620 58.100 -0.078 0.000 1.046 110 Y CB 1.507 40.033 38.460 0.110 0.000 1.299 110 Y HN 0.494 nan 8.280 nan 0.000 0.464 111 N N 2.949 121.658 118.700 0.014 0.000 2.501 111 N HA 0.343 5.085 4.740 0.003 0.000 0.245 111 N C -2.274 173.264 175.510 0.048 0.000 0.974 111 N CA -2.703 50.305 53.050 -0.069 0.000 0.941 111 N CB 1.623 40.097 38.487 -0.021 0.000 1.122 111 N HN 0.482 nan 8.380 nan 0.000 0.507 112 P HA -0.048 nan 4.420 nan 0.000 0.225 112 P C 0.412 177.763 177.300 0.086 0.000 1.148 112 P CA 1.067 64.236 63.100 0.115 0.000 0.779 112 P CB 0.474 32.198 31.700 0.039 0.000 0.780 113 E N -0.357 119.864 120.200 0.035 0.000 2.427 113 E HA -0.054 4.298 4.350 0.003 0.000 0.196 113 E C 1.629 178.256 176.600 0.046 0.000 1.028 113 E CA 0.638 57.056 56.400 0.031 0.000 0.864 113 E CB -0.035 29.668 29.700 0.005 0.000 0.813 113 E HN 0.361 nan 8.360 nan 0.000 0.514 114 K N -0.241 120.202 120.400 0.071 0.000 2.350 114 K HA 0.284 4.605 4.320 0.003 0.000 0.196 114 K C 0.532 177.198 176.600 0.110 0.000 1.084 114 K CA 0.227 56.562 56.287 0.081 0.000 0.967 114 K CB 1.415 33.966 32.500 0.086 0.000 0.950 114 K HN -0.023 nan 8.250 nan 0.000 0.512 115 I N 0.569 121.238 120.570 0.165 0.000 2.828 115 I HA 0.091 4.263 4.170 0.003 0.000 0.295 115 I C -1.855 174.395 176.117 0.222 0.000 1.459 115 I CA -0.595 60.812 61.300 0.178 0.000 1.015 115 I CB 2.233 40.374 38.000 0.234 0.000 1.345 115 I HN 0.018 nan 8.210 nan 0.000 0.449 116 S N 3.681 119.443 115.700 0.105 0.000 2.536 116 S HA 0.401 4.873 4.470 0.003 0.000 0.298 116 S C 0.623 175.202 174.600 -0.034 0.000 1.083 116 S CA -0.332 57.923 58.200 0.091 0.000 0.995 116 S CB 1.953 65.185 63.200 0.052 0.000 1.058 116 S HN 0.817 nan 8.310 nan 0.000 0.488 117 E N 2.881 123.061 120.200 -0.034 0.000 2.108 117 E HA -0.214 4.137 4.350 0.003 0.000 0.203 117 E C 1.907 178.396 176.600 -0.184 0.000 1.022 117 E CA 2.446 58.738 56.400 -0.180 0.000 0.823 117 E CB -0.823 28.874 29.700 -0.005 0.000 0.744 117 E HN 0.897 nan 8.360 nan 0.000 0.456 118 A N -0.101 122.674 122.820 -0.074 0.000 2.172 118 A HA -0.120 4.201 4.320 0.003 0.000 0.216 118 A C 1.750 179.300 177.584 -0.056 0.000 1.154 118 A CA 1.458 53.464 52.037 -0.052 0.000 0.701 118 A CB -0.398 18.595 19.000 -0.013 0.000 0.789 118 A HN 0.400 nan 8.150 nan 0.000 0.465 119 E N -0.639 119.525 120.200 -0.061 0.000 2.474 119 E HA 0.207 4.559 4.350 0.003 0.000 0.194 119 E C -0.141 176.497 176.600 0.062 0.000 1.041 119 E CA -0.396 56.000 56.400 -0.006 0.000 0.874 119 E CB 0.080 29.784 29.700 0.007 0.000 0.914 119 E HN 0.567 nan 8.360 nan 0.000 0.498 120 L N 2.869 124.009 121.223 -0.137 0.000 2.452 120 L HA 0.165 4.507 4.340 0.003 0.000 0.267 120 L C -1.890 174.820 176.870 -0.267 0.000 1.188 120 L CA -1.938 52.714 54.840 -0.314 0.000 0.821 120 L CB -0.231 41.318 42.059 -0.851 0.000 1.102 120 L HN -0.103 nan 8.230 nan 0.000 0.470 121 P HA 0.039 nan 4.420 nan 0.000 0.268 121 P C -0.396 176.847 177.300 -0.094 0.000 1.204 121 P CA -0.304 62.583 63.100 -0.354 0.000 0.768 121 P CB 0.721 31.910 31.700 -0.850 0.000 0.842 122 K N 0.585 120.987 120.400 0.002 0.000 2.097 122 K HA 0.010 4.331 4.320 0.003 0.000 0.205 122 K C 1.180 177.881 176.600 0.168 0.000 1.050 122 K CA 1.100 57.421 56.287 0.057 0.000 0.938 122 K CB -0.275 32.212 32.500 -0.022 0.000 0.718 122 K HN 0.472 nan 8.250 nan 0.000 0.442 123 S N -0.574 115.149 115.700 0.037 0.000 2.570 123 S HA 0.350 4.822 4.470 0.003 0.000 0.286 123 S C 0.761 175.052 174.600 -0.515 0.000 1.099 123 S CA -0.788 57.302 58.200 -0.184 0.000 0.913 123 S CB 1.485 64.579 63.200 -0.177 0.000 1.085 123 S HN 0.136 nan 8.310 nan 0.000 0.480 124 I N 3.177 123.089 120.570 -1.097 0.000 2.423 124 I HA -0.152 4.019 4.170 0.003 0.000 0.254 124 I C 1.478 177.351 176.117 -0.406 0.000 1.151 124 I CA 1.161 61.897 61.300 -0.939 0.000 1.421 124 I CB 0.006 37.422 38.000 -0.973 0.000 1.079 124 I HN 0.677 nan 8.210 nan 0.000 0.431 125 M N -0.377 119.011 119.600 -0.354 0.000 2.374 125 M HA -0.156 4.326 4.480 0.003 0.000 0.264 125 M C 1.492 177.841 176.300 0.081 0.000 1.067 125 M CA 1.238 56.476 55.300 -0.103 0.000 1.103 125 M CB -1.339 31.174 32.600 -0.144 0.000 1.402 125 M HN 0.195 nan 8.290 nan 0.000 0.444 126 D N 0.565 120.917 120.400 -0.079 0.000 2.264 126 D HA -0.034 4.608 4.640 0.003 0.000 0.208 126 D C 2.086 178.310 176.300 -0.126 0.000 0.966 126 D CA 0.707 54.677 54.000 -0.051 0.000 0.864 126 D CB -0.114 40.644 40.800 -0.070 0.000 0.933 126 D HN 0.366 nan 8.370 nan 0.000 0.499 127 L N 0.540 121.569 121.223 -0.324 0.000 2.450 127 L HA -0.083 4.258 4.340 0.003 0.000 0.224 127 L C 2.245 179.114 176.870 -0.001 0.000 1.149 127 L CA 0.410 54.948 54.840 -0.502 0.000 0.816 127 L CB -0.259 41.162 42.059 -1.064 0.000 0.932 127 L HN -0.029 nan 8.230 nan 0.000 0.449 128 A N -0.549 122.301 122.820 0.050 0.000 2.123 128 A HA -0.010 4.311 4.320 0.003 0.000 0.214 128 A C 1.084 178.761 177.584 0.156 0.000 1.152 128 A CA 0.263 52.325 52.037 0.041 0.000 0.728 128 A CB -0.082 18.955 19.000 0.061 0.000 0.814 128 A HN 0.223 nan 8.150 nan 0.000 0.464 129 K N 0.230 120.771 120.400 0.235 0.000 2.355 129 K HA 0.180 4.501 4.320 0.003 0.000 0.270 129 K C -1.909 174.828 176.600 0.229 0.000 1.003 129 K CA -1.531 54.893 56.287 0.229 0.000 0.957 129 K CB 0.435 33.094 32.500 0.265 0.000 0.939 129 K HN -0.054 nan 8.250 nan 0.000 0.482 130 P HA -0.237 nan 4.420 nan 0.000 0.218 130 P C 0.845 178.182 177.300 0.062 0.000 1.148 130 P CA 1.238 64.396 63.100 0.095 0.000 0.822 130 P CB 0.094 31.825 31.700 0.052 0.000 0.784 131 E N -1.178 119.022 120.200 -0.001 0.000 2.333 131 E HA -0.186 4.166 4.350 0.003 0.000 0.198 131 E C 1.047 177.457 176.600 -0.317 0.000 1.007 131 E CA 0.981 57.272 56.400 -0.182 0.000 0.845 131 E CB -1.074 28.454 29.700 -0.287 0.000 0.766 131 E HN 0.425 nan 8.360 nan 0.000 0.507 132 W N 1.982 123.355 121.300 0.121 0.000 3.290 132 W HA 0.219 4.881 4.660 0.003 0.000 0.287 132 W C 0.825 177.514 176.519 0.284 0.000 1.288 132 W CA -0.654 56.822 57.345 0.219 0.000 1.725 132 W CB 0.454 30.044 29.460 0.217 0.000 1.103 132 W HN -0.184 nan 8.180 nan 0.000 0.670 133 K N 0.872 121.445 120.400 0.288 0.000 2.472 133 K HA 0.209 4.530 4.320 0.003 0.000 0.280 133 K C 1.243 177.926 176.600 0.139 0.000 1.028 133 K CA 1.169 57.567 56.287 0.186 0.000 1.045 133 K CB 0.145 32.702 32.500 0.094 0.000 0.902 133 K HN 0.213 nan 8.250 nan 0.000 0.478 134 G N 3.998 112.856 108.800 0.097 0.000 2.148 134 G HA2 -0.296 3.665 3.960 0.003 0.000 0.254 134 G HA3 -0.296 3.665 3.960 0.003 0.000 0.254 134 G C 0.530 175.512 174.900 0.137 0.000 0.981 134 G CA 0.521 45.653 45.100 0.053 0.000 0.670 134 G HN 0.772 nan 8.290 nan 0.000 0.528 135 R N -0.777 119.911 120.500 0.313 0.000 2.476 135 R HA 0.284 4.625 4.340 0.003 0.000 0.276 135 R C 0.464 177.164 176.300 0.667 0.000 0.941 135 R CA 0.298 56.676 56.100 0.463 0.000 1.088 135 R CB 0.531 31.147 30.300 0.526 0.000 1.216 135 R HN 0.653 nan 8.270 nan 0.000 0.533 136 W N -0.577 120.923 121.300 0.334 0.000 3.167 136 W HA 0.764 5.426 4.660 0.002 0.000 0.324 136 W C -1.920 174.741 176.519 0.236 0.000 1.230 136 W CA -1.491 56.040 57.345 0.311 0.000 1.184 136 W CB 0.672 30.400 29.460 0.447 0.000 1.414 136 W HN -0.210 nan 8.180 nan 0.000 0.551 137 A N 1.422 124.441 122.820 0.331 0.000 2.386 137 A HA 1.038 5.360 4.320 0.003 0.000 0.308 137 A C -1.093 176.671 177.584 0.300 0.000 1.128 137 A CA -0.289 51.858 52.037 0.183 0.000 0.789 137 A CB 1.524 20.617 19.000 0.155 0.000 1.325 137 A HN 1.765 nan 8.150 nan 0.000 0.437 138 A N -0.466 122.500 122.820 0.245 0.000 2.564 138 A HA 0.743 5.065 4.320 0.003 0.000 0.291 138 A C -0.541 177.061 177.584 0.031 0.000 1.102 138 A CA 0.226 52.300 52.037 0.060 0.000 0.660 138 A CB 0.719 19.550 19.000 -0.283 0.000 1.283 138 A HN 1.740 nan 8.150 nan 0.000 0.430 139 S N 1.349 116.993 115.700 -0.093 0.000 2.328 139 S HA 0.503 4.974 4.470 0.003 0.000 0.204 139 S C -1.657 172.920 174.600 -0.039 0.000 1.475 139 S CA -1.360 56.837 58.200 -0.006 0.000 1.148 139 S CB 0.467 63.692 63.200 0.041 0.000 1.077 139 S HN 0.459 nan 8.310 nan 0.000 0.479 140 P HA -0.069 nan 4.420 nan 0.000 0.223 140 P C 1.309 178.698 177.300 0.148 0.000 1.151 140 P CA 0.767 63.849 63.100 -0.029 0.000 0.787 140 P CB -0.060 31.598 31.700 -0.069 0.000 0.788 141 S N -1.173 114.596 115.700 0.114 0.000 2.522 141 S HA 0.119 4.590 4.470 0.003 0.000 0.227 141 S C 1.277 175.963 174.600 0.142 0.000 0.986 141 S CA 0.044 58.314 58.200 0.117 0.000 0.929 141 S CB -1.082 62.168 63.200 0.084 0.000 0.769 141 S HN 0.161 nan 8.310 nan 0.000 0.529 142 G N -0.101 108.805 108.800 0.176 0.000 2.448 142 G HA2 0.595 4.557 3.960 0.003 0.000 0.285 142 G HA3 0.595 4.557 3.960 0.003 0.000 0.285 142 G C 0.905 175.943 174.900 0.229 0.000 1.176 142 G CA -0.355 44.863 45.100 0.196 0.000 0.852 142 G HN 0.377 nan 8.290 nan 0.000 0.530 143 A N 1.162 124.108 122.820 0.211 0.000 2.019 143 A HA -0.052 4.269 4.320 0.003 0.000 0.219 143 A C 1.961 179.717 177.584 0.286 0.000 1.164 143 A CA 2.011 54.178 52.037 0.216 0.000 0.644 143 A CB -0.296 18.814 19.000 0.182 0.000 0.805 143 A HN 0.575 nan 8.150 nan 0.000 0.449 144 D N -0.847 119.765 120.400 0.353 0.000 2.087 144 D HA -0.155 4.487 4.640 0.003 0.000 0.192 144 D C 1.600 178.072 176.300 0.287 0.000 0.993 144 D CA 1.426 55.710 54.000 0.474 0.000 0.828 144 D CB -0.539 40.558 40.800 0.494 0.000 0.968 144 D HN 0.448 nan 8.370 nan 0.000 0.448 145 F N 1.452 121.465 119.950 0.104 0.000 2.171 145 F HA -0.149 4.380 4.527 0.003 0.000 0.300 145 F C 2.381 178.257 175.800 0.127 0.000 1.090 145 F CA 1.361 59.408 58.000 0.080 0.000 1.293 145 F CB -0.152 38.904 39.000 0.092 0.000 1.013 145 F HN -0.050 nan 8.300 nan 0.000 0.486 146 Q N -0.218 119.697 119.800 0.192 0.000 2.170 146 Q HA -0.171 4.171 4.340 0.003 0.000 0.203 146 Q C 2.418 178.432 176.000 0.025 0.000 0.976 146 Q CA 1.235 57.096 55.803 0.096 0.000 0.858 146 Q CB -0.419 28.416 28.738 0.161 0.000 0.907 146 Q HN 0.540 nan 8.270 nan 0.000 0.433 147 A N 0.834 123.731 122.820 0.128 0.000 1.930 147 A HA -0.142 4.180 4.320 0.003 0.000 0.217 147 A C 1.999 179.616 177.584 0.055 0.000 1.175 147 A CA 0.906 53.058 52.037 0.192 0.000 0.627 147 A CB -0.483 18.774 19.000 0.429 0.000 0.815 147 A HN 0.281 nan 8.150 nan 0.000 0.443 148 I N -0.255 120.337 120.570 0.035 0.000 2.208 148 I HA -0.231 3.941 4.170 0.003 0.000 0.245 148 I C 2.305 178.152 176.117 -0.451 0.000 1.097 148 I CA 1.201 62.400 61.300 -0.168 0.000 1.363 148 I CB -0.349 37.522 38.000 -0.214 0.000 1.051 148 I HN 0.150 nan 8.210 nan 0.000 0.413 149 V N 0.842 120.470 119.914 -0.478 0.000 2.343 149 V HA -0.290 3.832 4.120 0.003 0.000 0.247 149 V C 2.679 178.610 176.094 -0.271 0.000 1.051 149 V CA 2.212 64.297 62.300 -0.358 0.000 1.036 149 V CB -0.944 30.754 31.823 -0.209 0.000 0.654 149 V HN 0.639 nan 8.190 nan 0.000 0.451 150 S N 1.189 116.753 115.700 -0.228 0.000 2.382 150 S HA -0.169 4.303 4.470 0.003 0.000 0.228 150 S C 2.093 176.511 174.600 -0.304 0.000 1.027 150 S CA 1.438 59.525 58.200 -0.188 0.000 0.991 150 S CB -0.504 62.641 63.200 -0.092 0.000 0.823 150 S HN 0.582 nan 8.310 nan 0.000 0.469 151 A N 1.992 124.467 122.820 -0.574 0.000 1.902 151 A HA 0.064 4.386 4.320 0.003 0.000 0.217 151 A C 2.360 179.683 177.584 -0.436 0.000 1.181 151 A CA 1.648 53.259 52.037 -0.710 0.000 0.623 151 A CB -0.834 17.252 19.000 -1.524 0.000 0.818 151 A HN 0.641 nan 8.150 nan 0.000 0.443 152 M N -0.934 118.408 119.600 -0.430 0.000 2.108 152 M HA -0.158 4.324 4.480 0.003 0.000 0.261 152 M C 2.066 178.219 176.300 -0.244 0.000 1.066 152 M CA 2.015 57.096 55.300 -0.365 0.000 1.107 152 M CB -0.221 32.093 32.600 -0.477 0.000 1.356 152 M HN 0.411 nan 8.290 nan 0.000 0.406 153 L N 0.838 121.940 121.223 -0.201 0.000 2.012 153 L HA -0.217 4.124 4.340 0.003 0.000 0.210 153 L C 2.171 178.977 176.870 -0.107 0.000 1.073 153 L CA 2.347 57.114 54.840 -0.121 0.000 0.748 153 L CB -0.932 41.073 42.059 -0.089 0.000 0.891 153 L HN 0.386 nan 8.230 nan 0.000 0.431 154 E N -0.551 119.573 120.200 -0.126 0.000 2.077 154 E HA -0.188 4.164 4.350 0.003 0.000 0.193 154 E C 2.066 178.613 176.600 -0.088 0.000 0.989 154 E CA 1.792 58.137 56.400 -0.093 0.000 0.800 154 E CB -0.351 29.293 29.700 -0.094 0.000 0.746 154 E HN 0.594 nan 8.360 nan 0.000 0.452 155 L N -0.480 120.671 121.223 -0.121 0.000 2.162 155 L HA 0.034 4.376 4.340 0.003 0.000 0.205 155 L C 1.943 178.756 176.870 -0.094 0.000 1.086 155 L CA 0.830 55.608 54.840 -0.103 0.000 0.778 155 L CB -0.061 41.922 42.059 -0.128 0.000 0.928 155 L HN -0.031 nan 8.230 nan 0.000 0.446 156 K N -0.269 120.063 120.400 -0.112 0.000 2.391 156 K HA 0.352 4.673 4.320 0.003 0.000 0.197 156 K C 0.679 177.241 176.600 -0.064 0.000 1.087 156 K CA 0.717 56.948 56.287 -0.095 0.000 1.012 156 K CB 1.009 33.432 32.500 -0.129 0.000 0.925 156 K HN 0.222 nan 8.250 nan 0.000 0.547 157 G N 1.875 110.637 108.800 -0.062 0.000 2.746 157 G HA2 -0.259 3.703 3.960 0.003 0.000 0.685 157 G HA3 -0.259 3.703 3.960 0.003 0.000 0.685 157 G C 0.481 175.364 174.900 -0.027 0.000 1.350 157 G CA 0.042 45.119 45.100 -0.038 0.000 0.837 157 G HN 0.137 nan 8.290 nan 0.000 0.564 158 E N -0.018 120.174 120.200 -0.012 0.000 2.051 158 E HA -0.169 4.183 4.350 0.003 0.000 0.192 158 E C 2.397 179.007 176.600 0.015 0.000 0.991 158 E CA 1.529 57.930 56.400 0.002 0.000 0.799 158 E CB -0.129 29.575 29.700 0.006 0.000 0.748 158 E HN 0.536 nan 8.360 nan 0.000 0.449 159 K N -0.016 120.392 120.400 0.015 0.000 2.009 159 K HA -0.179 4.143 4.320 0.003 0.000 0.210 159 K C 2.034 178.657 176.600 0.037 0.000 1.049 159 K CA 1.394 57.696 56.287 0.025 0.000 0.929 159 K CB -0.212 32.299 32.500 0.019 0.000 0.714 159 K HN 0.159 nan 8.250 nan 0.000 0.440 160 A N 0.261 123.096 122.820 0.026 0.000 1.930 160 A HA -0.097 4.225 4.320 0.003 0.000 0.217 160 A C 2.128 179.754 177.584 0.070 0.000 1.175 160 A CA 1.969 54.029 52.037 0.038 0.000 0.627 160 A CB -0.760 18.241 19.000 0.001 0.000 0.815 160 A HN 0.436 nan 8.150 nan 0.000 0.443 161 T N 0.107 114.685 114.554 0.040 0.000 2.737 161 T HA -0.109 4.243 4.350 0.003 0.000 0.265 161 T C 1.839 176.636 174.700 0.161 0.000 1.038 161 T CA 1.452 63.594 62.100 0.070 0.000 1.144 161 T CB -0.358 68.508 68.868 -0.004 0.000 0.866 161 T HN 0.301 nan 8.240 nan 0.000 0.434 162 L N 1.544 122.831 121.223 0.107 0.000 2.046 162 L HA -0.040 4.302 4.340 0.003 0.000 0.208 162 L C 2.438 179.380 176.870 0.119 0.000 1.077 162 L CA 1.910 56.812 54.840 0.105 0.000 0.747 162 L CB -0.698 41.401 42.059 0.066 0.000 0.896 162 L HN 0.309 nan 8.230 nan 0.000 0.432 163 E N -1.474 118.798 120.200 0.120 0.000 2.058 163 E HA -0.331 4.021 4.350 0.003 0.000 0.194 163 E C 2.089 178.788 176.600 0.163 0.000 0.997 163 E CA 1.832 58.303 56.400 0.118 0.000 0.801 163 E CB -0.570 29.194 29.700 0.106 0.000 0.746 163 E HN 0.628 nan 8.360 nan 0.000 0.450 164 W N 1.036 122.351 121.300 0.025 0.000 2.363 164 W HA -0.130 4.532 4.660 0.002 0.000 0.296 164 W C 1.845 178.409 176.519 0.076 0.000 1.212 164 W CA 1.378 58.747 57.345 0.041 0.000 1.260 164 W CB -0.167 29.294 29.460 0.002 0.000 1.131 164 W HN 0.083 nan 8.180 nan 0.000 0.530 165 L N 0.540 121.911 121.223 0.247 0.000 2.093 165 L HA -0.210 4.131 4.340 0.003 0.000 0.208 165 L C 2.482 179.325 176.870 -0.046 0.000 1.085 165 L CA 1.538 56.427 54.840 0.082 0.000 0.755 165 L CB -0.818 41.346 42.059 0.174 0.000 0.904 165 L HN -0.095 nan 8.230 nan 0.000 0.435 166 K N 0.046 120.447 120.400 0.002 0.000 2.097 166 K HA -0.119 4.203 4.320 0.003 0.000 0.206 166 K C 2.224 178.801 176.600 -0.038 0.000 1.049 166 K CA 1.308 57.590 56.287 -0.009 0.000 0.933 166 K CB -0.224 32.287 32.500 0.019 0.000 0.717 166 K HN 0.278 nan 8.250 nan 0.000 0.442 167 A N 1.547 124.329 122.820 -0.064 0.000 1.930 167 A HA -0.148 4.174 4.320 0.003 0.000 0.217 167 A C 2.098 179.622 177.584 -0.101 0.000 1.175 167 A CA 1.221 53.219 52.037 -0.065 0.000 0.627 167 A CB -0.437 18.527 19.000 -0.061 0.000 0.815 167 A HN 0.314 nan 8.150 nan 0.000 0.443 168 M N -0.567 118.873 119.600 -0.267 0.000 2.108 168 M HA -0.219 4.262 4.480 0.003 0.000 0.261 168 M C 2.114 178.312 176.300 -0.170 0.000 1.066 168 M CA 2.541 57.667 55.300 -0.291 0.000 1.107 168 M CB -0.148 32.102 32.600 -0.584 0.000 1.356 168 M HN 0.278 nan 8.290 nan 0.000 0.406 169 K N 0.043 120.376 120.400 -0.112 0.000 2.074 169 K HA -0.132 4.190 4.320 0.003 0.000 0.209 169 K C 1.527 178.158 176.600 0.053 0.000 1.048 169 K CA 2.573 58.876 56.287 0.027 0.000 0.926 169 K CB -0.793 31.710 32.500 0.004 0.000 0.713 169 K HN 0.437 nan 8.250 nan 0.000 0.444 170 T N 0.688 115.250 114.554 0.014 0.000 2.777 170 T HA -0.039 4.312 4.350 0.003 0.000 0.266 170 T C 1.384 176.092 174.700 0.014 0.000 1.040 170 T CA 1.555 63.664 62.100 0.014 0.000 1.141 170 T CB -0.253 68.628 68.868 0.022 0.000 0.868 170 T HN 0.268 nan 8.240 nan 0.000 0.444 171 N N 0.483 119.201 118.700 0.031 0.000 2.402 171 N HA 0.189 4.931 4.740 0.003 0.000 0.174 171 N C 0.432 175.835 175.510 -0.179 0.000 1.027 171 N CA 0.114 53.190 53.050 0.043 0.000 0.891 171 N CB -0.061 38.602 38.487 0.295 0.000 1.016 171 N HN 0.559 nan 8.380 nan 0.000 0.439 172 F N 0.372 119.932 119.950 -0.649 0.000 2.380 172 F HA 0.594 5.123 4.527 0.003 0.000 0.319 172 F C -0.254 175.224 175.800 -0.538 0.000 1.113 172 F CA -0.612 56.776 58.000 -1.019 0.000 1.056 172 F CB 0.846 38.871 39.000 -1.625 0.000 1.289 172 F HN -0.324 nan 8.300 nan 0.000 0.515 173 T N 2.254 116.163 114.554 -1.076 0.000 2.812 173 T HA 0.642 4.993 4.350 0.003 0.000 0.282 173 T C -0.448 173.541 174.700 -1.185 0.000 0.990 173 T CA -0.468 60.996 62.100 -1.060 0.000 0.960 173 T CB 1.293 69.879 68.868 -0.471 0.000 0.948 173 T HN 0.886 nan 8.240 nan 0.000 0.438 174 A N 3.436 125.489 122.820 -1.277 0.000 2.363 174 A HA 0.736 5.057 4.320 0.003 0.000 0.270 174 A C -1.174 176.074 177.584 -0.562 0.000 1.121 174 A CA -0.296 51.357 52.037 -0.641 0.000 0.800 174 A CB 0.106 18.884 19.000 -0.370 0.000 1.052 174 A HN 0.837 nan 8.150 nan 0.000 0.493 175 Y N 0.175 120.381 120.300 -0.157 0.000 2.545 175 Y HA 0.476 5.028 4.550 0.003 0.000 0.348 175 Y C 0.195 176.057 175.900 -0.063 0.000 1.002 175 Y CA -0.803 57.232 58.100 -0.109 0.000 1.039 175 Y CB 2.207 40.602 38.460 -0.109 0.000 1.271 175 Y HN 0.675 nan 8.280 nan 0.000 0.467 176 K N 1.788 122.253 120.400 0.108 0.000 2.273 176 K HA 0.568 4.890 4.320 0.003 0.000 0.287 176 K C -0.290 176.354 176.600 0.075 0.000 1.089 176 K CA 0.328 56.659 56.287 0.074 0.000 0.909 176 K CB 0.012 32.542 32.500 0.049 0.000 1.123 176 K HN 0.918 nan 8.250 nan 0.000 0.473 177 G N 3.252 112.091 108.800 0.065 0.000 3.067 177 G HA2 -0.180 3.781 3.960 0.003 0.000 0.686 177 G HA3 -0.180 3.781 3.960 0.003 0.000 0.686 177 G C -0.080 174.780 174.900 -0.066 0.000 1.119 177 G CA -0.771 44.356 45.100 0.045 0.000 0.790 177 G HN 0.640 nan 8.290 nan 0.000 0.605 178 N N 0.557 119.145 118.700 -0.187 0.000 2.223 178 N HA -0.151 4.591 4.740 0.003 0.000 0.185 178 N C 2.765 177.890 175.510 -0.643 0.000 1.016 178 N CA 1.833 54.561 53.050 -0.536 0.000 0.863 178 N CB -0.173 37.717 38.487 -0.994 0.000 0.983 178 N HN 0.976 nan 8.380 nan 0.000 0.429 179 S N -0.080 115.354 115.700 -0.444 0.000 2.382 179 S HA -0.100 4.372 4.470 0.003 0.000 0.228 179 S C 1.960 176.461 174.600 -0.166 0.000 1.027 179 S CA 1.489 59.574 58.200 -0.191 0.000 0.991 179 S CB -0.855 62.374 63.200 0.048 0.000 0.823 179 S HN 0.231 nan 8.310 nan 0.000 0.469 180 T N 2.372 116.843 114.554 -0.137 0.000 2.777 180 T HA -0.001 4.350 4.350 0.003 0.000 0.266 180 T C 1.940 176.445 174.700 -0.324 0.000 1.040 180 T CA 1.300 63.316 62.100 -0.142 0.000 1.141 180 T CB -0.691 68.167 68.868 -0.017 0.000 0.868 180 T HN 0.291 nan 8.240 nan 0.000 0.444 181 V N 1.903 121.623 119.914 -0.323 0.000 2.287 181 V HA -0.244 3.877 4.120 0.003 0.000 0.248 181 V C 2.491 178.357 176.094 -0.380 0.000 1.053 181 V CA 2.116 64.165 62.300 -0.418 0.000 1.027 181 V CB -0.679 30.998 31.823 -0.243 0.000 0.646 181 V HN 0.474 nan 8.190 nan 0.000 0.447 182 M N -0.034 119.381 119.600 -0.308 0.000 2.080 182 M HA -0.246 4.235 4.480 0.003 0.000 0.260 182 M C 2.266 178.430 176.300 -0.226 0.000 1.068 182 M CA 2.289 57.440 55.300 -0.249 0.000 1.109 182 M CB -0.187 32.287 32.600 -0.209 0.000 1.342 182 M HN 0.230 nan 8.290 nan 0.000 0.405 183 K N 0.687 120.957 120.400 -0.217 0.000 2.097 183 K HA -0.050 4.271 4.320 0.003 0.000 0.206 183 K C 1.702 178.176 176.600 -0.210 0.000 1.049 183 K CA 1.852 58.033 56.287 -0.177 0.000 0.933 183 K CB -0.636 31.782 32.500 -0.136 0.000 0.717 183 K HN 0.451 nan 8.250 nan 0.000 0.442 184 A N 0.048 122.665 122.820 -0.339 0.000 1.902 184 A HA -0.104 4.217 4.320 0.003 0.000 0.217 184 A C 2.318 179.758 177.584 -0.240 0.000 1.181 184 A CA 1.887 53.696 52.037 -0.380 0.000 0.623 184 A CB -0.796 17.671 19.000 -0.889 0.000 0.818 184 A HN 0.122 nan 8.150 nan 0.000 0.443 185 V N 0.639 120.409 119.914 -0.241 0.000 2.343 185 V HA -0.258 3.864 4.120 0.003 0.000 0.247 185 V C 2.399 178.418 176.094 -0.127 0.000 1.051 185 V CA 2.296 64.503 62.300 -0.156 0.000 1.036 185 V CB -1.149 30.571 31.823 -0.173 0.000 0.654 185 V HN 0.713 nan 8.190 nan 0.000 0.451 186 N N 0.650 119.263 118.700 -0.144 0.000 2.149 186 N HA -0.157 4.585 4.740 0.003 0.000 0.188 186 N C 1.547 177.003 175.510 -0.090 0.000 1.019 186 N CA 1.603 54.581 53.050 -0.120 0.000 0.857 186 N CB -0.287 38.127 38.487 -0.121 0.000 0.997 186 N HN 0.457 nan 8.380 nan 0.000 0.426 187 A N -1.022 121.745 122.820 -0.088 0.000 2.208 187 A HA 0.349 4.670 4.320 0.003 0.000 0.209 187 A C 1.441 178.999 177.584 -0.044 0.000 1.161 187 A CA 0.791 52.791 52.037 -0.061 0.000 0.782 187 A CB -0.671 18.294 19.000 -0.059 0.000 0.816 187 A HN 0.481 nan 8.150 nan 0.000 0.477 188 G N -0.915 107.858 108.800 -0.045 0.000 2.137 188 G HA2 -0.309 3.653 3.960 0.003 0.000 0.237 188 G HA3 -0.309 3.653 3.960 0.003 0.000 0.237 188 G C 0.636 175.533 174.900 -0.004 0.000 1.002 188 G CA 0.581 45.670 45.100 -0.018 0.000 0.702 188 G HN 0.553 nan 8.290 nan 0.000 0.515 189 Q N -1.137 118.654 119.800 -0.015 0.000 2.172 189 Q HA 0.353 4.695 4.340 0.003 0.000 0.200 189 Q C 1.219 177.243 176.000 0.038 0.000 0.964 189 Q CA 1.318 57.129 55.803 0.013 0.000 0.855 189 Q CB 0.595 29.347 28.738 0.023 0.000 0.918 189 Q HN 0.764 nan 8.270 nan 0.000 0.444 190 I N -1.011 119.580 120.570 0.034 0.000 2.908 190 I HA 0.033 4.205 4.170 0.003 0.000 0.300 190 I C -0.713 175.468 176.117 0.106 0.000 1.385 190 I CA -0.491 60.859 61.300 0.083 0.000 1.004 190 I CB 2.017 40.075 38.000 0.097 0.000 1.309 190 I HN -0.200 nan 8.210 nan 0.000 0.449 191 D N 3.323 123.841 120.400 0.195 0.000 2.104 191 D HA 0.089 4.731 4.640 0.003 0.000 0.194 191 D C 0.557 177.005 176.300 0.247 0.000 0.994 191 D CA 1.756 55.911 54.000 0.258 0.000 0.830 191 D CB 0.114 41.147 40.800 0.389 0.000 0.959 191 D HN 0.699 nan 8.370 nan 0.000 0.452 192 G N -2.332 106.591 108.800 0.204 0.000 2.606 192 G HA2 0.575 4.536 3.960 0.003 0.000 0.300 192 G HA3 0.575 4.536 3.960 0.003 0.000 0.300 192 G C -0.956 173.770 174.900 -0.291 0.000 1.360 192 G CA -0.126 44.852 45.100 -0.202 0.000 0.783 192 G HN 0.378 nan 8.290 nan 0.000 0.484 193 G N -2.015 106.344 108.800 -0.735 0.000 2.623 193 G HA2 0.606 4.568 3.960 0.003 0.000 0.290 193 G HA3 0.606 4.568 3.960 0.003 0.000 0.290 193 G C -1.820 172.963 174.900 -0.195 0.000 1.437 193 G CA -0.368 44.607 45.100 -0.209 0.000 0.798 193 G HN 1.142 nan 8.290 nan 0.000 0.488 194 V N 1.618 121.665 119.914 0.222 0.000 2.350 194 V HA 0.635 4.757 4.120 0.003 0.000 0.276 194 V C 0.493 176.695 176.094 0.180 0.000 1.028 194 V CA -0.212 62.279 62.300 0.317 0.000 0.860 194 V CB 0.053 32.222 31.823 0.577 0.000 0.990 194 V HN 0.787 nan 8.190 nan 0.000 0.453 195 I N 1.291 121.900 120.570 0.065 0.000 3.550 195 I HA 0.702 4.874 4.170 0.003 0.000 0.307 195 I C -1.430 174.666 176.117 -0.037 0.000 1.178 195 I CA -1.193 60.069 61.300 -0.063 0.000 1.001 195 I CB 1.949 39.845 38.000 -0.173 0.000 1.360 195 I HN 0.265 nan 8.210 nan 0.000 0.477 196 Y N 1.091 121.478 120.300 0.144 0.000 2.488 196 Y HA 0.340 4.891 4.550 0.003 0.000 0.325 196 Y C 1.701 177.573 175.900 -0.047 0.000 1.204 196 Y CA -0.482 57.674 58.100 0.093 0.000 1.229 196 Y CB 0.491 38.982 38.460 0.052 0.000 1.274 196 Y HN 0.565 nan 8.280 nan 0.000 0.493 197 H N 0.298 119.534 119.070 0.275 0.000 2.423 197 H HA -0.191 4.366 4.556 0.003 0.000 0.297 197 H C 1.276 176.770 175.328 0.277 0.000 1.075 197 H CA 2.194 58.411 56.048 0.283 0.000 1.342 197 H CB -0.628 29.409 29.762 0.460 0.000 1.395 197 H HN 0.863 nan 8.280 nan 0.000 0.530 198 Y N -0.349 119.543 120.300 -0.680 0.000 2.373 198 Y HA -0.033 4.518 4.550 0.003 0.000 0.293 198 Y C 1.981 177.784 175.900 -0.163 0.000 1.129 198 Y CA 0.142 57.934 58.100 -0.514 0.000 1.226 198 Y CB -1.285 36.778 38.460 -0.662 0.000 1.000 198 Y HN -0.054 nan 8.280 nan 0.000 0.549 199 Y N 1.129 121.216 120.300 -0.356 0.000 2.114 199 Y HA -0.248 4.303 4.550 0.003 0.000 0.282 199 Y C 2.900 178.732 175.900 -0.113 0.000 1.165 199 Y CA 2.061 60.056 58.100 -0.176 0.000 1.148 199 Y CB -0.496 37.819 38.460 -0.241 0.000 0.972 199 Y HN 0.096 nan 8.280 nan 0.000 0.504 200 R N -0.476 120.022 120.500 -0.003 0.000 2.075 200 R HA -0.158 4.184 4.340 0.003 0.000 0.232 200 R C 1.983 178.111 176.300 -0.287 0.000 1.126 200 R CA 1.636 57.629 56.100 -0.178 0.000 0.963 200 R CB -0.484 29.629 30.300 -0.311 0.000 0.858 200 R HN 0.285 nan 8.270 nan 0.000 0.435 201 F N -0.054 119.733 119.950 -0.272 0.000 2.134 201 F HA -0.190 4.338 4.527 0.002 0.000 0.299 201 F C 2.378 177.788 175.800 -0.650 0.000 1.097 201 F CA 1.021 58.633 58.000 -0.646 0.000 1.264 201 F CB -0.521 37.908 39.000 -0.951 0.000 1.001 201 F HN -0.168 nan 8.300 nan 0.000 0.479 202 V N 0.094 119.974 119.914 -0.057 0.000 2.287 202 V HA -0.335 3.787 4.120 0.003 0.000 0.248 202 V C 1.998 178.113 176.094 0.036 0.000 1.053 202 V CA 2.387 64.751 62.300 0.106 0.000 1.027 202 V CB -0.583 31.303 31.823 0.105 0.000 0.646 202 V HN 0.286 nan 8.190 nan 0.000 0.447 203 D N -1.127 119.264 120.400 -0.015 0.000 2.149 203 D HA -0.157 4.485 4.640 0.003 0.000 0.201 203 D C 2.265 178.535 176.300 -0.052 0.000 0.972 203 D CA 0.807 54.794 54.000 -0.022 0.000 0.835 203 D CB -0.023 40.758 40.800 -0.032 0.000 0.966 203 D HN 0.278 nan 8.370 nan 0.000 0.476 204 Q N -0.236 119.495 119.800 -0.116 0.000 2.167 204 Q HA -0.026 4.315 4.340 0.003 0.000 0.202 204 Q C 2.028 177.994 176.000 -0.057 0.000 0.970 204 Q CA 1.161 56.891 55.803 -0.123 0.000 0.855 204 Q CB -0.252 28.355 28.738 -0.217 0.000 0.911 204 Q HN 0.394 nan 8.270 nan 0.000 0.438 205 A N 0.442 123.251 122.820 -0.019 0.000 2.168 205 A HA -0.098 4.223 4.320 0.003 0.000 0.215 205 A C 1.686 179.317 177.584 0.077 0.000 1.152 205 A CA 0.799 52.894 52.037 0.096 0.000 0.716 205 A CB 0.064 19.244 19.000 0.302 0.000 0.794 205 A HN 0.168 nan 8.150 nan 0.000 0.465 206 K N -1.170 119.257 120.400 0.044 0.000 2.890 206 K HA 0.098 4.420 4.320 0.003 0.000 0.187 206 K C 1.887 178.496 176.600 0.015 0.000 1.103 206 K CA 1.167 57.474 56.287 0.033 0.000 1.284 206 K CB -0.301 32.218 32.500 0.031 0.000 1.754 206 K HN 0.355 nan 8.250 nan 0.000 0.471 207 T N -2.804 111.751 114.554 0.003 0.000 2.990 207 T HA 0.215 4.566 4.350 0.003 0.000 0.250 207 T C 1.348 176.036 174.700 -0.020 0.000 1.041 207 T CA 0.497 62.593 62.100 -0.006 0.000 1.010 207 T CB 0.677 69.542 68.868 -0.005 0.000 1.003 207 T HN 0.587 nan 8.240 nan 0.000 0.499 208 G N 2.640 111.421 108.800 -0.031 0.000 2.168 208 G HA2 -0.369 3.592 3.960 0.003 0.000 0.263 208 G HA3 -0.369 3.592 3.960 0.003 0.000 0.263 208 G C 0.720 175.588 174.900 -0.052 0.000 0.977 208 G CA 0.736 45.804 45.100 -0.053 0.000 0.659 208 G HN 0.821 nan 8.290 nan 0.000 0.533 209 E N -0.307 119.870 120.200 -0.038 0.000 2.338 209 E HA -0.054 4.297 4.350 0.003 0.000 0.197 209 E C 1.489 178.061 176.600 -0.047 0.000 1.007 209 E CA 1.030 57.407 56.400 -0.037 0.000 0.849 209 E CB -0.164 29.521 29.700 -0.025 0.000 0.774 209 E HN 0.465 nan 8.360 nan 0.000 0.506 210 N N 0.289 118.957 118.700 -0.053 0.000 2.205 210 N HA 0.028 4.770 4.740 0.003 0.000 0.201 210 N C 0.597 176.053 175.510 -0.090 0.000 1.128 210 N CA 0.844 53.855 53.050 -0.064 0.000 0.867 210 N CB 1.415 39.873 38.487 -0.049 0.000 0.996 210 N HN 0.305 nan 8.380 nan 0.000 0.503 211 S N -2.440 113.201 115.700 -0.099 0.000 2.661 211 S HA 0.160 4.632 4.470 0.003 0.000 0.275 211 S C 1.754 176.268 174.600 -0.143 0.000 1.075 211 S CA 0.108 58.229 58.200 -0.131 0.000 1.251 211 S CB -0.149 62.966 63.200 -0.141 0.000 1.167 211 S HN 0.103 nan 8.310 nan 0.000 0.648 212 G N 2.445 111.175 108.800 -0.116 0.000 2.470 212 G HA2 -0.061 3.901 3.960 0.003 0.000 0.220 212 G HA3 -0.061 3.901 3.960 0.003 0.000 0.220 212 G C 1.227 176.058 174.900 -0.115 0.000 1.121 212 G CA 0.511 45.545 45.100 -0.110 0.000 0.766 212 G HN 0.407 nan 8.290 nan 0.000 0.553 213 K N 0.972 121.302 120.400 -0.117 0.000 2.446 213 K HA 0.112 4.434 4.320 0.003 0.000 0.203 213 K C 0.731 177.231 176.600 -0.167 0.000 1.027 213 K CA 0.165 56.381 56.287 -0.118 0.000 1.166 213 K CB 0.222 32.669 32.500 -0.089 0.000 0.869 213 K HN 0.453 nan 8.250 nan 0.000 0.504 214 T N -1.813 112.616 114.554 -0.209 0.000 2.950 214 T HA 0.550 4.902 4.350 0.003 0.000 0.288 214 T C -0.082 174.393 174.700 -0.375 0.000 1.035 214 T CA -0.784 61.138 62.100 -0.297 0.000 1.028 214 T CB 2.501 71.216 68.868 -0.255 0.000 1.109 214 T HN -0.187 nan 8.240 nan 0.000 0.514 215 Q N 0.465 119.907 119.800 -0.597 0.000 2.544 215 Q HA 0.554 4.895 4.340 0.003 0.000 0.291 215 Q C -1.089 174.702 176.000 -0.348 0.000 1.068 215 Q CA -0.812 54.694 55.803 -0.496 0.000 0.785 215 Q CB 2.613 31.047 28.738 -0.507 0.000 1.481 215 Q HN 0.726 nan 8.270 nan 0.000 0.430 216 L N 0.990 122.181 121.223 -0.053 0.000 2.317 216 L HA 0.445 4.787 4.340 0.003 0.000 0.281 216 L C -0.438 176.561 176.870 0.214 0.000 1.024 216 L CA -0.800 54.061 54.840 0.035 0.000 0.810 216 L CB 1.207 43.212 42.059 -0.090 0.000 1.240 216 L HN 0.576 nan 8.230 nan 0.000 0.427 217 H N 2.094 121.190 119.070 0.044 0.000 2.466 217 H HA 0.430 4.988 4.556 0.003 0.000 0.338 217 H C -1.545 173.572 175.328 -0.350 0.000 1.091 217 H CA -0.374 55.630 56.048 -0.073 0.000 1.207 217 H CB 0.965 30.630 29.762 -0.162 0.000 1.466 217 H HN 0.294 nan 8.280 nan 0.000 0.493 218 Y N 5.216 125.172 120.300 -0.574 0.000 2.331 218 Y HA 0.144 4.696 4.550 0.002 0.000 0.338 218 Y C 0.300 175.835 175.900 -0.608 0.000 0.992 218 Y CA -0.582 57.289 58.100 -0.382 0.000 1.121 218 Y CB 0.657 39.049 38.460 -0.113 0.000 1.184 218 Y HN 0.670 nan 8.280 nan 0.000 0.469 219 F N 1.105 120.990 119.950 -0.107 0.000 2.259 219 F HA -0.086 4.442 4.527 0.003 0.000 0.298 219 F C 1.321 177.191 175.800 0.117 0.000 1.088 219 F CA 0.816 58.799 58.000 -0.028 0.000 1.358 219 F CB -0.200 38.818 39.000 0.029 0.000 1.040 219 F HN 0.497 nan 8.300 nan 0.000 0.505 220 K N -1.092 119.477 120.400 0.282 0.000 2.004 220 K HA -0.364 3.958 4.320 0.003 0.000 0.330 220 K C 0.267 177.016 176.600 0.248 0.000 1.691 220 K CA 1.333 57.730 56.287 0.184 0.000 0.727 220 K CB -1.213 31.326 32.500 0.065 0.000 0.956 220 K HN 0.324 nan 8.250 nan 0.000 0.826 221 H N 0.501 119.608 119.070 0.063 0.000 3.010 221 H HA -0.187 4.371 4.556 0.003 0.000 0.272 221 H C 0.121 175.466 175.328 0.029 0.000 1.151 221 H CA 1.550 57.625 56.048 0.045 0.000 1.159 221 H CB -1.432 28.363 29.762 0.055 0.000 1.295 221 H HN 0.561 nan 8.280 nan 0.000 0.344 222 Q N -0.825 119.034 119.800 0.099 0.000 2.461 222 Q HA -0.229 4.113 4.340 0.003 0.000 0.264 222 Q C 0.061 176.095 176.000 0.056 0.000 1.085 222 Q CA 1.393 57.236 55.803 0.066 0.000 1.006 222 Q CB -0.862 27.898 28.738 0.037 0.000 1.437 222 Q HN 0.611 nan 8.270 nan 0.000 0.514 223 D N -0.402 120.045 120.400 0.078 0.000 2.382 223 D HA 0.048 4.690 4.640 0.003 0.000 0.240 223 D C -1.308 174.955 176.300 -0.061 0.000 1.146 223 D CA -1.516 52.476 54.000 -0.014 0.000 0.897 223 D CB 0.904 41.694 40.800 -0.016 0.000 1.197 223 D HN -0.166 nan 8.370 nan 0.000 0.432 224 P HA -0.048 nan 4.420 nan 0.000 0.217 224 P C 1.095 178.292 177.300 -0.172 0.000 1.148 224 P CA 1.151 64.130 63.100 -0.203 0.000 0.828 224 P CB 0.108 31.596 31.700 -0.352 0.000 0.783 225 G N -0.494 108.116 108.800 -0.318 0.000 2.679 225 G HA2 -0.060 3.902 3.960 0.003 0.000 0.212 225 G HA3 -0.060 3.902 3.960 0.003 0.000 0.212 225 G C 1.252 176.267 174.900 0.191 0.000 1.137 225 G CA 0.594 45.513 45.100 -0.301 0.000 0.787 225 G HN 0.359 nan 8.290 nan 0.000 0.534 226 A N 0.069 123.005 122.820 0.194 0.000 2.345 226 A HA 0.495 4.816 4.320 0.003 0.000 0.225 226 A C 0.488 178.229 177.584 0.261 0.000 1.243 226 A CA -0.847 51.351 52.037 0.269 0.000 0.875 226 A CB -0.330 18.800 19.000 0.217 0.000 0.929 226 A HN 0.249 nan 8.150 nan 0.000 0.502 227 F N 1.008 121.022 119.950 0.106 0.000 2.623 227 F HA 0.223 4.752 4.527 0.003 0.000 0.383 227 F C -0.030 175.878 175.800 0.180 0.000 1.077 227 F CA 0.268 58.335 58.000 0.111 0.000 1.268 227 F CB 0.516 39.565 39.000 0.081 0.000 1.053 227 F HN -0.102 nan 8.300 nan 0.000 0.571 228 V N 7.069 126.743 119.914 -0.400 0.000 2.333 228 V HA 0.180 4.301 4.120 0.003 0.000 0.274 228 V C 0.103 175.636 176.094 -0.935 0.000 1.028 228 V CA -0.582 61.439 62.300 -0.464 0.000 0.851 228 V CB 0.925 32.642 31.823 -0.178 0.000 1.000 228 V HN 0.874 nan 8.190 nan 0.000 0.456 229 S N 6.062 121.176 115.700 -0.978 0.000 2.523 229 S HA 0.553 5.024 4.470 0.003 0.000 0.275 229 S C -0.299 174.146 174.600 -0.260 0.000 1.281 229 S CA -0.476 57.302 58.200 -0.703 0.000 1.050 229 S CB 0.181 63.139 63.200 -0.403 0.000 0.937 229 S HN 0.521 nan 8.310 nan 0.000 0.492 230 I N 4.364 124.917 120.570 -0.029 0.000 2.312 230 I HA 0.221 4.392 4.170 0.003 0.000 0.290 230 I C 0.441 176.620 176.117 0.104 0.000 1.008 230 I CA -0.399 60.948 61.300 0.078 0.000 1.226 230 I CB 1.601 39.747 38.000 0.244 0.000 1.371 230 I HN 0.486 nan 8.210 nan 0.000 0.468 231 S N 3.987 119.712 115.700 0.042 0.000 2.564 231 S HA 0.487 4.958 4.470 0.003 0.000 0.278 231 S C 0.383 175.041 174.600 0.096 0.000 1.333 231 S CA -0.592 57.625 58.200 0.029 0.000 1.048 231 S CB 1.285 64.485 63.200 -0.001 0.000 0.900 231 S HN 0.814 nan 8.310 nan 0.000 0.505 232 G N 0.185 108.987 108.800 0.002 0.000 2.453 232 G HA2 0.689 4.651 3.960 0.003 0.000 0.323 232 G HA3 0.689 4.651 3.960 0.003 0.000 0.323 232 G C -0.586 174.295 174.900 -0.031 0.000 1.198 232 G CA -0.867 44.263 45.100 0.050 0.000 0.959 232 G HN 0.875 nan 8.290 nan 0.000 0.482 233 G N -1.222 107.609 108.800 0.050 0.000 2.662 233 G HA2 0.764 4.726 3.960 0.003 0.000 0.302 233 G HA3 0.764 4.726 3.960 0.003 0.000 0.302 233 G C -0.539 174.310 174.900 -0.085 0.000 1.389 233 G CA -0.093 44.994 45.100 -0.023 0.000 0.998 233 G HN 1.120 nan 8.290 nan 0.000 0.502 234 G N -0.720 108.000 108.800 -0.134 0.000 2.696 234 G HA2 0.591 4.552 3.960 0.003 0.000 0.295 234 G HA3 0.591 4.552 3.960 0.003 0.000 0.295 234 G C -1.445 173.471 174.900 0.027 0.000 1.398 234 G CA -0.520 44.345 45.100 -0.392 0.000 0.920 234 G HN 0.830 nan 8.290 nan 0.000 0.492 235 V N 2.264 122.219 119.914 0.068 0.000 2.427 235 V HA 0.349 4.471 4.120 0.003 0.000 0.286 235 V C -0.006 176.292 176.094 0.339 0.000 1.034 235 V CA -0.946 61.467 62.300 0.189 0.000 0.893 235 V CB 1.445 33.337 31.823 0.114 0.000 0.982 235 V HN 0.531 nan 8.190 nan 0.000 0.452 236 L N 3.969 125.349 121.223 0.261 0.000 2.367 236 L HA 0.274 4.616 4.340 0.003 0.000 0.275 236 L C 1.537 178.476 176.870 0.115 0.000 1.129 236 L CA 0.515 55.464 54.840 0.182 0.000 0.839 236 L CB 0.712 42.788 42.059 0.029 0.000 1.133 236 L HN 0.837 nan 8.230 nan 0.000 0.453 237 A N 3.108 125.986 122.820 0.097 0.000 2.019 237 A HA -0.148 4.173 4.320 0.003 0.000 0.219 237 A C 2.018 179.619 177.584 0.027 0.000 1.164 237 A CA 1.733 53.808 52.037 0.064 0.000 0.644 237 A CB -0.326 18.706 19.000 0.054 0.000 0.805 237 A HN 0.849 nan 8.150 nan 0.000 0.449 238 S N -0.521 115.181 115.700 0.003 0.000 2.561 238 S HA 0.072 4.544 4.470 0.003 0.000 0.225 238 S C 0.981 175.577 174.600 -0.006 0.000 0.977 238 S CA 0.561 58.754 58.200 -0.012 0.000 0.926 238 S CB -0.746 62.432 63.200 -0.036 0.000 0.769 238 S HN 0.463 nan 8.310 nan 0.000 0.533 239 S N 1.458 117.166 115.700 0.013 0.000 2.563 239 S HA 0.101 4.573 4.470 0.003 0.000 0.294 239 S C 0.773 175.379 174.600 0.010 0.000 1.279 239 S CA -0.207 58.012 58.200 0.033 0.000 1.069 239 S CB 0.321 63.559 63.200 0.063 0.000 0.828 239 S HN 0.549 nan 8.310 nan 0.000 0.497 240 K N 3.005 123.403 120.400 -0.003 0.000 2.404 240 K HA 0.100 4.422 4.320 0.003 0.000 0.194 240 K C 0.017 176.378 176.600 -0.399 0.000 1.023 240 K CA 0.237 56.428 56.287 -0.159 0.000 1.094 240 K CB 0.111 32.504 32.500 -0.179 0.000 0.841 240 K HN 0.648 nan 8.250 nan 0.000 0.523 241 H N 0.146 119.221 119.070 0.008 0.000 2.624 241 H HA 0.122 4.680 4.556 0.003 0.000 0.233 241 H C -2.048 173.298 175.328 0.030 0.000 1.376 241 H CA -1.485 54.573 56.048 0.017 0.000 1.137 241 H CB 0.859 30.629 29.762 0.013 0.000 1.867 241 H HN 0.051 nan 8.280 nan 0.000 0.547 242 P HA -0.181 nan 4.420 nan 0.000 0.216 242 P C 1.753 179.105 177.300 0.087 0.000 1.153 242 P CA 1.111 64.256 63.100 0.075 0.000 0.848 242 P CB 0.745 32.471 31.700 0.043 0.000 0.787 243 K N 0.394 120.844 120.400 0.083 0.000 2.062 243 K HA -0.139 4.183 4.320 0.003 0.000 0.205 243 K C 2.083 178.757 176.600 0.124 0.000 1.051 243 K CA 1.309 57.649 56.287 0.088 0.000 0.941 243 K CB -0.113 32.429 32.500 0.069 0.000 0.719 243 K HN 0.009 nan 8.250 nan 0.000 0.440 244 E N 0.257 120.544 120.200 0.146 0.000 2.110 244 E HA -0.168 4.183 4.350 0.003 0.000 0.193 244 E C 1.901 178.622 176.600 0.203 0.000 0.988 244 E CA 1.191 57.704 56.400 0.188 0.000 0.804 244 E CB -0.117 29.685 29.700 0.170 0.000 0.745 244 E HN 0.398 nan 8.360 nan 0.000 0.458 245 A N 1.251 124.162 122.820 0.152 0.000 1.865 245 A HA -0.255 4.066 4.320 0.003 0.000 0.217 245 A C 2.133 179.805 177.584 0.147 0.000 1.191 245 A CA 1.368 53.485 52.037 0.133 0.000 0.623 245 A CB -0.434 18.632 19.000 0.111 0.000 0.826 245 A HN 0.123 nan 8.150 nan 0.000 0.444 246 Q N -0.798 119.074 119.800 0.120 0.000 2.135 246 Q HA -0.224 4.118 4.340 0.003 0.000 0.204 246 Q C 1.962 178.028 176.000 0.110 0.000 0.981 246 Q CA 1.810 57.668 55.803 0.091 0.000 0.856 246 Q CB -0.360 28.421 28.738 0.071 0.000 0.902 246 Q HN 0.766 nan 8.270 nan 0.000 0.425 247 E N 0.287 120.591 120.200 0.173 0.000 2.085 247 E HA -0.159 4.193 4.350 0.003 0.000 0.194 247 E C 1.572 178.350 176.600 0.297 0.000 0.994 247 E CA 0.782 57.334 56.400 0.254 0.000 0.801 247 E CB -0.326 29.567 29.700 0.322 0.000 0.743 247 E HN 0.278 nan 8.360 nan 0.000 0.453 248 F N -0.183 119.752 119.950 -0.026 0.000 2.102 248 F HA -0.159 4.370 4.527 0.002 0.000 0.298 248 F C 1.977 177.605 175.800 -0.287 0.000 1.105 248 F CA 1.243 58.935 58.000 -0.514 0.000 1.239 248 F CB -0.394 38.205 39.000 -0.668 0.000 0.991 248 F HN -0.084 nan 8.300 nan 0.000 0.474 249 V N 0.658 120.463 119.914 -0.181 0.000 2.515 249 V HA -0.271 3.851 4.120 0.003 0.000 0.250 249 V C 2.441 178.390 176.094 -0.242 0.000 1.058 249 V CA 2.068 64.204 62.300 -0.273 0.000 1.064 249 V CB -0.806 30.956 31.823 -0.102 0.000 0.675 249 V HN 0.315 nan 8.190 nan 0.000 0.461 250 K N -1.097 119.240 120.400 -0.105 0.000 2.097 250 K HA -0.251 4.071 4.320 0.003 0.000 0.206 250 K C 2.021 178.564 176.600 -0.096 0.000 1.049 250 K CA 1.902 58.145 56.287 -0.073 0.000 0.933 250 K CB -0.223 32.286 32.500 0.014 0.000 0.717 250 K HN 0.571 nan 8.250 nan 0.000 0.442 251 W N 2.046 123.194 121.300 -0.253 0.000 2.407 251 W HA -0.119 4.543 4.660 0.003 0.000 0.305 251 W C 1.743 177.975 176.519 -0.478 0.000 1.196 251 W CA 1.804 59.008 57.345 -0.235 0.000 1.311 251 W CB -0.057 29.398 29.460 -0.008 0.000 1.135 251 W HN 0.135 nan 8.180 nan 0.000 0.514 252 I N -0.924 119.338 120.570 -0.514 0.000 2.394 252 I HA -0.163 4.009 4.170 0.003 0.000 0.251 252 I C 1.920 177.569 176.117 -0.781 0.000 1.136 252 I CA 2.030 62.677 61.300 -1.088 0.000 1.425 252 I CB -1.339 35.514 38.000 -1.911 0.000 1.079 252 I HN 0.045 nan 8.210 nan 0.000 0.425 253 T N -1.415 112.836 114.554 -0.504 0.000 3.081 253 T HA 0.374 4.726 4.350 0.003 0.000 0.250 253 T C 1.075 175.619 174.700 -0.261 0.000 1.100 253 T CA 0.150 62.065 62.100 -0.309 0.000 1.038 253 T CB -0.405 68.330 68.868 -0.222 0.000 0.962 253 T HN 0.452 nan 8.240 nan 0.000 0.516 254 G N 1.071 109.671 108.800 -0.333 0.000 2.525 254 G HA2 0.410 4.372 3.960 0.003 0.000 0.287 254 G HA3 0.410 4.372 3.960 0.003 0.000 0.287 254 G C 0.748 175.449 174.900 -0.332 0.000 1.350 254 G CA -0.488 44.432 45.100 -0.300 0.000 1.039 254 G HN 0.172 nan 8.290 nan 0.000 0.513 255 K N -0.426 119.803 120.400 -0.286 0.000 2.063 255 K HA -0.104 4.218 4.320 0.003 0.000 0.208 255 K C 2.623 179.023 176.600 -0.333 0.000 1.048 255 K CA 2.264 58.403 56.287 -0.246 0.000 0.928 255 K CB -0.593 31.799 32.500 -0.180 0.000 0.713 255 K HN 0.302 nan 8.250 nan 0.000 0.442 256 S N -0.548 114.823 115.700 -0.549 0.000 2.355 256 S HA -0.039 4.433 4.470 0.003 0.000 0.222 256 S C 1.985 176.129 174.600 -0.760 0.000 1.031 256 S CA 1.214 58.987 58.200 -0.710 0.000 0.993 256 S CB -0.727 61.806 63.200 -1.111 0.000 0.859 256 S HN 0.623 nan 8.310 nan 0.000 0.453 257 G N 1.322 109.521 108.800 -1.003 0.000 2.402 257 G HA2 -0.172 3.790 3.960 0.003 0.000 0.216 257 G HA3 -0.172 3.790 3.960 0.003 0.000 0.216 257 G C 1.401 176.300 174.900 -0.001 0.000 1.162 257 G CA 0.487 45.260 45.100 -0.545 0.000 0.777 257 G HN 0.342 nan 8.290 nan 0.000 0.539 258 Q N 0.554 120.270 119.800 -0.141 0.000 2.123 258 Q HA -0.050 4.292 4.340 0.003 0.000 0.199 258 Q C 2.151 178.129 176.000 -0.037 0.000 0.966 258 Q CA 1.009 56.792 55.803 -0.033 0.000 0.845 258 Q CB -0.330 28.357 28.738 -0.085 0.000 0.907 258 Q HN 0.348 nan 8.270 nan 0.000 0.439 259 D N 0.882 121.231 120.400 -0.086 0.000 2.123 259 D HA -0.126 4.515 4.640 0.003 0.000 0.196 259 D C 1.974 178.253 176.300 -0.036 0.000 0.992 259 D CA 0.842 54.801 54.000 -0.068 0.000 0.833 259 D CB -0.204 40.544 40.800 -0.086 0.000 0.954 259 D HN 0.229 nan 8.370 nan 0.000 0.455 260 I N 0.416 120.997 120.570 0.018 0.000 2.286 260 I HA -0.237 3.935 4.170 0.003 0.000 0.248 260 I C 2.338 178.426 176.117 -0.048 0.000 1.115 260 I CA 0.573 61.903 61.300 0.050 0.000 1.392 260 I CB -0.102 38.035 38.000 0.229 0.000 1.065 260 I HN 0.013 nan 8.210 nan 0.000 0.418 261 L N 0.097 121.312 121.223 -0.013 0.000 2.079 261 L HA -0.232 4.109 4.340 0.003 0.000 0.210 261 L C 2.717 179.477 176.870 -0.183 0.000 1.081 261 L CA 1.326 56.085 54.840 -0.134 0.000 0.752 261 L CB -0.597 41.430 42.059 -0.052 0.000 0.896 261 L HN 0.238 nan 8.230 nan 0.000 0.433 262 R N -0.213 120.210 120.500 -0.127 0.000 2.148 262 R HA -0.129 4.212 4.340 0.003 0.000 0.227 262 R C 2.039 178.234 176.300 -0.174 0.000 1.103 262 R CA 1.817 57.835 56.100 -0.136 0.000 0.983 262 R CB 0.059 30.308 30.300 -0.086 0.000 0.874 262 R HN 0.498 nan 8.270 nan 0.000 0.451 263 T N -2.300 112.151 114.554 -0.172 0.000 2.959 263 T HA 0.056 4.408 4.350 0.003 0.000 0.254 263 T C 0.566 175.129 174.700 -0.227 0.000 1.003 263 T CA -0.318 61.683 62.100 -0.164 0.000 0.950 263 T CB -0.187 68.628 68.868 -0.089 0.000 1.090 263 T HN 0.201 nan 8.240 nan 0.000 0.503 264 N N 2.343 120.879 118.700 -0.275 0.000 2.285 264 N HA 0.131 4.873 4.740 0.003 0.000 0.262 264 N C -0.135 175.069 175.510 -0.511 0.000 1.299 264 N CA -0.395 52.477 53.050 -0.297 0.000 0.930 264 N CB -0.303 38.033 38.487 -0.251 0.000 1.157 264 N HN 0.260 nan 8.380 nan 0.000 0.532 265 N N -1.795 116.676 118.700 -0.381 0.000 2.320 265 N HA 0.297 5.039 4.740 0.003 0.000 0.237 265 N C 0.089 175.476 175.510 -0.205 0.000 1.129 265 N CA -0.150 52.679 53.050 -0.368 0.000 0.854 265 N CB 0.403 38.882 38.487 -0.014 0.000 1.083 265 N HN 0.634 nan 8.380 nan 0.000 0.504 266 A N 0.110 122.714 122.820 -0.361 0.000 2.044 266 A HA 0.163 4.485 4.320 0.003 0.000 0.213 266 A C 0.462 177.990 177.584 -0.094 0.000 1.169 266 A CA 0.134 52.041 52.037 -0.217 0.000 0.724 266 A CB -0.343 18.446 19.000 -0.351 0.000 0.840 266 A HN 0.340 nan 8.150 nan 0.000 0.463 267 F N -0.117 119.700 119.950 -0.222 0.000 3.093 267 F HA -0.209 4.320 4.527 0.002 0.000 0.287 267 F C 0.305 175.949 175.800 -0.260 0.000 0.882 267 F CA 0.892 58.742 58.000 -0.250 0.000 1.063 267 F CB -2.124 36.760 39.000 -0.195 0.000 1.097 267 F HN 0.360 nan 8.300 nan 0.000 0.604 268 E N -1.036 119.040 120.200 -0.207 0.000 2.283 268 E HA 0.378 4.730 4.350 0.003 0.000 0.267 268 E C -0.368 176.119 176.600 -0.188 0.000 1.045 268 E CA -1.016 55.281 56.400 -0.170 0.000 0.884 268 E CB 0.817 30.343 29.700 -0.290 0.000 1.106 268 E HN 0.151 nan 8.360 nan 0.000 0.408 269 Y N 0.584 120.857 120.300 -0.045 0.000 2.346 269 Y HA 0.218 4.770 4.550 0.003 0.000 0.330 269 Y C 0.656 176.457 175.900 -0.166 0.000 1.178 269 Y CA -0.370 57.651 58.100 -0.133 0.000 1.331 269 Y CB 0.712 39.059 38.460 -0.189 0.000 1.253 269 Y HN 0.471 nan 8.280 nan 0.000 0.529 270 A N 2.111 124.942 122.820 0.017 0.000 2.388 270 A HA 0.426 4.748 4.320 0.003 0.000 0.257 270 A C 0.754 178.262 177.584 -0.127 0.000 1.095 270 A CA -0.141 51.873 52.037 -0.039 0.000 0.791 270 A CB 0.125 19.107 19.000 -0.030 0.000 1.029 270 A HN 0.935 nan 8.150 nan 0.000 0.489 271 V N 0.826 120.647 119.914 -0.155 0.000 3.528 271 V HA 0.399 4.521 4.120 0.003 0.000 0.294 271 V C 0.971 177.054 176.094 -0.019 0.000 1.404 271 V CA 0.351 62.510 62.300 -0.235 0.000 1.065 271 V CB -0.818 30.811 31.823 -0.323 0.000 0.904 271 V HN 0.993 nan 8.190 nan 0.000 0.435 272 G N 0.741 109.520 108.800 -0.034 0.000 2.594 272 G HA2 0.393 4.355 3.960 0.003 0.000 0.243 272 G HA3 0.393 4.355 3.960 0.003 0.000 0.243 272 G C -0.160 174.738 174.900 -0.003 0.000 1.229 272 G CA -0.159 44.923 45.100 -0.029 0.000 0.843 272 G HN 0.277 nan 8.290 nan 0.000 0.578 273 V N 2.582 122.488 119.914 -0.013 0.000 2.509 273 V HA 0.017 4.139 4.120 0.003 0.000 0.297 273 V C 0.566 176.648 176.094 -0.020 0.000 1.014 273 V CA 0.789 63.082 62.300 -0.012 0.000 1.127 273 V CB 0.554 32.361 31.823 -0.027 0.000 0.925 273 V HN 0.952 nan 8.190 nan 0.000 0.480 274 D N 2.058 122.451 120.400 -0.011 0.000 2.911 274 D HA -0.193 4.449 4.640 0.003 0.000 0.227 274 D C 0.410 176.696 176.300 -0.023 0.000 1.164 274 D CA 1.396 55.386 54.000 -0.017 0.000 0.782 274 D CB -0.873 39.912 40.800 -0.024 0.000 1.094 274 D HN 0.914 nan 8.370 nan 0.000 0.425 275 A N -0.095 122.713 122.820 -0.021 0.000 2.279 275 A HA 0.686 5.008 4.320 0.003 0.000 0.306 275 A C 0.801 178.374 177.584 -0.019 0.000 1.300 275 A CA 0.242 52.261 52.037 -0.030 0.000 0.925 275 A CB 0.725 19.701 19.000 -0.040 0.000 1.152 275 A HN 0.362 nan 8.150 nan 0.000 0.544 276 A N 2.814 125.622 122.820 -0.021 0.000 2.366 276 A HA 0.620 4.941 4.320 0.003 0.000 0.249 276 A C 0.801 178.374 177.584 -0.017 0.000 1.084 276 A CA -0.030 51.999 52.037 -0.013 0.000 0.794 276 A CB 0.173 19.163 19.000 -0.017 0.000 1.034 276 A HN 0.805 nan 8.150 nan 0.000 0.491 277 S N 0.269 115.968 115.700 -0.002 0.000 2.745 277 S HA 0.286 4.758 4.470 0.003 0.000 0.292 277 S C 0.382 174.941 174.600 -0.068 0.000 1.133 277 S CA -0.800 57.381 58.200 -0.032 0.000 0.998 277 S CB 0.565 63.784 63.200 0.032 0.000 1.087 277 S HN 0.825 nan 8.310 nan 0.000 0.551 278 N N 2.611 121.236 118.700 -0.127 0.000 2.292 278 N HA -0.016 4.726 4.740 0.003 0.000 0.258 278 N C -1.655 173.821 175.510 -0.057 0.000 1.261 278 N CA -0.881 52.105 53.050 -0.106 0.000 0.845 278 N CB 0.791 39.194 38.487 -0.140 0.000 1.064 278 N HN 0.248 nan 8.380 nan 0.000 0.471 279 P HA -0.064 nan 4.420 nan 0.000 0.234 279 P C 0.427 177.747 177.300 0.035 0.000 1.167 279 P CA 1.052 64.157 63.100 0.009 0.000 0.763 279 P CB 0.319 32.031 31.700 0.019 0.000 0.835 280 K N -0.664 119.771 120.400 0.059 0.000 2.366 280 K HA 0.082 4.404 4.320 0.003 0.000 0.198 280 K C 1.043 177.681 176.600 0.064 0.000 1.044 280 K CA 0.255 56.621 56.287 0.132 0.000 0.973 280 K CB -0.128 32.529 32.500 0.262 0.000 0.767 280 K HN 0.237 nan 8.250 nan 0.000 0.475 281 L N 1.542 122.684 121.223 -0.136 0.000 2.375 281 L HA 0.144 4.486 4.340 0.003 0.000 0.271 281 L C 0.157 177.006 176.870 -0.036 0.000 1.107 281 L CA -0.815 53.884 54.840 -0.235 0.000 0.806 281 L CB 1.212 42.983 42.059 -0.481 0.000 1.146 281 L HN -0.212 nan 8.230 nan 0.000 0.447 282 V N 3.566 123.468 119.914 -0.020 0.000 2.485 282 V HA 0.045 4.167 4.120 0.003 0.000 0.287 282 V C -1.862 174.240 176.094 0.013 0.000 1.022 282 V CA -1.057 61.191 62.300 -0.087 0.000 1.067 282 V CB 0.247 31.841 31.823 -0.381 0.000 0.967 282 V HN 0.628 nan 8.190 nan 0.000 0.479 283 P HA 0.099 nan 4.420 nan 0.000 0.267 283 P C 1.083 178.318 177.300 -0.109 0.000 1.200 283 P CA -0.057 63.046 63.100 0.006 0.000 0.772 283 P CB 0.571 32.258 31.700 -0.020 0.000 0.855 284 L N 2.410 123.508 121.223 -0.208 0.000 2.051 284 L HA -0.269 4.073 4.340 0.003 0.000 0.214 284 L C 2.253 179.023 176.870 -0.166 0.000 1.076 284 L CA 2.011 56.651 54.840 -0.333 0.000 0.758 284 L CB -0.818 41.065 42.059 -0.294 0.000 0.890 284 L HN 0.512 nan 8.230 nan 0.000 0.433 285 K N -1.188 119.152 120.400 -0.100 0.000 2.442 285 K HA -0.130 4.191 4.320 0.003 0.000 0.198 285 K C 0.700 177.253 176.600 -0.077 0.000 1.042 285 K CA 1.414 57.658 56.287 -0.072 0.000 0.958 285 K CB -0.087 32.383 32.500 -0.050 0.000 0.766 285 K HN 0.255 nan 8.250 nan 0.000 0.474 286 D N 0.786 121.129 120.400 -0.095 0.000 2.349 286 D HA 0.089 4.731 4.640 0.003 0.000 0.214 286 D C 1.480 177.711 176.300 -0.115 0.000 1.063 286 D CA 0.204 54.146 54.000 -0.097 0.000 0.847 286 D CB 0.302 41.044 40.800 -0.096 0.000 0.933 286 D HN 0.210 nan 8.370 nan 0.000 0.513 287 L N 0.280 121.431 121.223 -0.120 0.000 2.395 287 L HA -0.032 4.309 4.340 0.003 0.000 0.218 287 L C 0.386 177.238 176.870 -0.030 0.000 1.130 287 L CA 0.169 54.956 54.840 -0.089 0.000 0.826 287 L CB -0.183 41.822 42.059 -0.090 0.000 0.941 287 L HN -0.094 nan 8.230 nan 0.000 0.451 288 D N 0.983 121.356 120.400 -0.045 0.000 2.697 288 D HA -0.174 4.468 4.640 0.003 0.000 0.235 288 D C 0.291 176.598 176.300 0.012 0.000 1.167 288 D CA 0.690 54.672 54.000 -0.031 0.000 0.656 288 D CB -0.393 40.371 40.800 -0.061 0.000 1.025 288 D HN 0.345 nan 8.370 nan 0.000 0.419 289 A N 1.033 123.862 122.820 0.014 0.000 2.351 289 A HA 0.583 4.905 4.320 0.003 0.000 0.257 289 A C -1.878 175.737 177.584 0.052 0.000 1.087 289 A CA -0.826 51.243 52.037 0.052 0.000 0.798 289 A CB 0.528 19.552 19.000 0.039 0.000 1.033 289 A HN 0.256 nan 8.150 nan 0.000 0.488 290 P HA 0.216 nan 4.420 nan 0.000 0.272 290 P C -0.933 176.407 177.300 0.066 0.000 1.230 290 P CA -0.337 62.800 63.100 0.062 0.000 0.788 290 P CB 0.476 32.215 31.700 0.065 0.000 0.949 291 K N 1.020 121.440 120.400 0.033 0.000 2.316 291 K HA 0.369 4.691 4.320 0.003 0.000 0.289 291 K C -0.706 175.923 176.600 0.047 0.000 1.070 291 K CA -0.177 56.125 56.287 0.025 0.000 0.928 291 K CB -0.047 32.450 32.500 -0.004 0.000 1.039 291 K HN 0.157 nan 8.250 nan 0.000 0.480 292 V N 3.053 123.022 119.914 0.091 0.000 2.447 292 V HA 0.168 4.290 4.120 0.003 0.000 0.292 292 V C -0.519 175.646 176.094 0.119 0.000 1.021 292 V CA -1.068 61.297 62.300 0.109 0.000 0.850 292 V CB 1.519 33.460 31.823 0.198 0.000 1.005 292 V HN 0.592 nan 8.190 nan 0.000 0.426 293 E N 9.056 129.301 120.200 0.076 0.000 2.220 293 E HA 0.210 4.562 4.350 0.003 0.000 0.272 293 E C -1.499 175.185 176.600 0.140 0.000 1.099 293 E CA -1.873 54.574 56.400 0.079 0.000 0.907 293 E CB 1.255 30.985 29.700 0.049 0.000 1.022 293 E HN 0.333 nan 8.360 nan 0.000 0.428 294 P HA -0.177 nan 4.420 nan 0.000 0.218 294 P C 0.799 178.309 177.300 0.350 0.000 1.148 294 P CA 1.222 64.510 63.100 0.313 0.000 0.822 294 P CB 0.076 32.018 31.700 0.404 0.000 0.784 295 S N -0.976 114.898 115.700 0.290 0.000 2.561 295 S HA 0.039 4.510 4.470 0.003 0.000 0.225 295 S C 1.635 176.369 174.600 0.223 0.000 0.977 295 S CA 0.393 58.788 58.200 0.324 0.000 0.926 295 S CB -0.678 62.682 63.200 0.266 0.000 0.769 295 S HN 0.185 nan 8.310 nan 0.000 0.533 296 K N 0.490 120.985 120.400 0.159 0.000 2.393 296 K HA 0.312 4.634 4.320 0.003 0.000 0.193 296 K C -0.078 176.574 176.600 0.086 0.000 1.026 296 K CA -0.075 56.273 56.287 0.101 0.000 1.064 296 K CB -0.001 32.535 32.500 0.061 0.000 0.833 296 K HN 0.411 nan 8.250 nan 0.000 0.521 297 L N 1.947 123.238 121.223 0.113 0.000 2.380 297 L HA 0.104 4.445 4.340 0.003 0.000 0.273 297 L C 0.181 177.096 176.870 0.074 0.000 1.138 297 L CA -0.368 54.517 54.840 0.076 0.000 0.832 297 L CB 0.205 42.324 42.059 0.099 0.000 1.124 297 L HN 0.025 nan 8.230 nan 0.000 0.454 298 N N 0.862 119.587 118.700 0.042 0.000 2.682 298 N HA 0.095 4.836 4.740 0.003 0.000 0.252 298 N C 0.655 176.189 175.510 0.040 0.000 1.081 298 N CA -0.165 52.911 53.050 0.044 0.000 0.844 298 N CB 1.420 39.926 38.487 0.031 0.000 1.167 298 N HN 0.636 nan 8.380 nan 0.000 0.523 299 S N 2.723 118.455 115.700 0.054 0.000 2.383 299 S HA -0.140 4.332 4.470 0.003 0.000 0.227 299 S C 1.712 176.343 174.600 0.052 0.000 1.026 299 S CA 0.855 59.090 58.200 0.058 0.000 0.981 299 S CB 0.013 63.255 63.200 0.070 0.000 0.818 299 S HN 0.584 nan 8.310 nan 0.000 0.472 300 K N 1.375 121.804 120.400 0.047 0.000 2.026 300 K HA -0.112 4.210 4.320 0.003 0.000 0.208 300 K C 2.294 178.917 176.600 0.038 0.000 1.048 300 K CA 1.506 57.818 56.287 0.042 0.000 0.929 300 K CB -0.190 32.333 32.500 0.038 0.000 0.713 300 K HN 0.251 nan 8.250 nan 0.000 0.439 301 K N 0.588 121.008 120.400 0.033 0.000 2.057 301 K HA -0.080 4.242 4.320 0.003 0.000 0.207 301 K C 1.769 178.388 176.600 0.031 0.000 1.049 301 K CA 1.274 57.578 56.287 0.028 0.000 0.931 301 K CB -0.333 32.179 32.500 0.021 0.000 0.714 301 K HN 0.023 nan 8.250 nan 0.000 0.440 302 V N -0.037 119.896 119.914 0.032 0.000 2.287 302 V HA -0.246 3.876 4.120 0.003 0.000 0.248 302 V C 2.244 178.373 176.094 0.058 0.000 1.053 302 V CA 1.829 64.152 62.300 0.038 0.000 1.027 302 V CB -0.375 31.467 31.823 0.031 0.000 0.646 302 V HN 0.139 nan 8.190 nan 0.000 0.447 303 V N -0.298 119.651 119.914 0.059 0.000 2.343 303 V HA -0.286 3.836 4.120 0.003 0.000 0.247 303 V C 2.392 178.519 176.094 0.054 0.000 1.051 303 V CA 2.153 64.491 62.300 0.063 0.000 1.036 303 V CB -0.663 31.195 31.823 0.059 0.000 0.654 303 V HN 0.612 nan 8.190 nan 0.000 0.451 304 E N -0.012 120.215 120.200 0.045 0.000 2.058 304 E HA -0.202 4.149 4.350 0.003 0.000 0.194 304 E C 2.224 178.850 176.600 0.042 0.000 0.997 304 E CA 1.417 57.840 56.400 0.039 0.000 0.801 304 E CB -0.204 29.516 29.700 0.033 0.000 0.746 304 E HN 0.503 nan 8.360 nan 0.000 0.450 305 L N 0.025 121.275 121.223 0.046 0.000 2.056 305 L HA -0.148 4.194 4.340 0.003 0.000 0.207 305 L C 2.552 179.460 176.870 0.063 0.000 1.078 305 L CA 0.921 55.793 54.840 0.053 0.000 0.749 305 L CB -0.302 41.790 42.059 0.055 0.000 0.901 305 L HN 0.219 nan 8.230 nan 0.000 0.433 306 M N -0.958 118.687 119.600 0.074 0.000 2.175 306 M HA -0.154 4.328 4.480 0.003 0.000 0.264 306 M C 2.234 178.569 176.300 0.059 0.000 1.063 306 M CA 1.663 57.012 55.300 0.081 0.000 1.119 306 M CB -0.543 32.122 32.600 0.108 0.000 1.377 306 M HN 0.221 nan 8.290 nan 0.000 0.415 307 T N -0.163 114.423 114.554 0.053 0.000 2.777 307 T HA -0.174 4.177 4.350 0.003 0.000 0.266 307 T C 1.629 176.350 174.700 0.035 0.000 1.040 307 T CA 1.421 63.547 62.100 0.042 0.000 1.141 307 T CB -0.233 68.659 68.868 0.039 0.000 0.868 307 T HN 0.483 nan 8.240 nan 0.000 0.444 308 E N 0.945 121.166 120.200 0.036 0.000 2.153 308 E HA -0.091 4.261 4.350 0.003 0.000 0.194 308 E C 2.038 178.656 176.600 0.030 0.000 0.988 308 E CA 0.939 57.358 56.400 0.031 0.000 0.811 308 E CB -0.141 29.579 29.700 0.032 0.000 0.746 308 E HN 0.481 nan 8.360 nan 0.000 0.466 309 A N -0.076 122.764 122.820 0.034 0.000 2.238 309 A HA 0.224 4.545 4.320 0.003 0.000 0.208 309 A C 1.625 179.221 177.584 0.020 0.000 1.177 309 A CA 0.857 52.910 52.037 0.026 0.000 0.804 309 A CB -0.377 18.640 19.000 0.029 0.000 0.823 309 A HN 0.448 nan 8.150 nan 0.000 0.482 310 G N -1.129 107.686 108.800 0.025 0.000 2.147 310 G HA2 -0.246 3.716 3.960 0.003 0.000 0.244 310 G HA3 -0.246 3.716 3.960 0.003 0.000 0.244 310 G C 0.575 175.495 174.900 0.035 0.000 1.005 310 G CA 0.520 45.636 45.100 0.025 0.000 0.713 310 G HN 0.485 nan 8.290 nan 0.000 0.515 311 L N -1.354 119.890 121.223 0.035 0.000 2.477 311 L HA 0.464 4.806 4.340 0.003 0.000 0.220 311 L C 1.417 178.322 176.870 0.057 0.000 1.106 311 L CA 0.436 55.301 54.840 0.042 0.000 0.851 311 L CB 0.005 42.057 42.059 -0.011 0.000 0.994 311 L HN 0.279 nan 8.230 nan 0.000 0.462 312 L N 0.000 121.253 121.223 0.051 0.000 2.949 312 L HA 0.000 4.342 4.340 0.003 0.000 0.249 312 L CA 0.000 54.870 54.840 0.050 0.000 0.813 312 L CB 0.000 42.095 42.059 0.060 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502