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 1k6n_1_M DATA FIRST_RESID 1 DATA SEQUENCE AEYQNIFSQV QVRGPADLGM TEDVNLANRS GVGPFSTLLG WFGNAQLGPI DATA SEQUENCE YLGSLGVLSL FSGLMWFFTI GIWFWYQAGW NPAVFLRDLF FFSLEPPAPE DATA SEQUENCE YGLSFAAPLK EGGLWLIASF FMFVAVWSWW GRTYLRAQAL GMGKHTAWAF DATA SEQUENCE LSAIWLWMVL GFIRPILMGS WSEAVPYGIF SHLDWTNNFS LVHGNLFYNP DATA SEQUENCE FHGLSIAFLY GSALLFAMHG ATILAVSRFG GERELEQIAD RGTAAERAAL DATA SEQUENCE FWRWTMGFNA TMEGIHRWAI WMAVLVTLTG GIGILLSGTV VDNWYVWGQN DATA SEQUENCE HG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.614 177.584 0.050 0.000 1.274 1 A CA 0.000 52.057 52.037 0.033 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 E N 0.065 120.292 120.200 0.045 0.000 2.374 2 E HA 0.372 4.723 4.350 0.000 0.000 0.260 2 E C -1.045 175.618 176.600 0.105 0.000 1.101 2 E CA -0.341 56.096 56.400 0.061 0.000 0.907 2 E CB 0.527 30.239 29.700 0.021 0.000 1.014 2 E HN 0.661 nan 8.360 nan 0.000 0.427 3 Y N 2.354 122.647 120.300 -0.012 0.000 2.309 3 Y HA 0.047 4.597 4.550 0.000 0.000 0.327 3 Y C 0.603 176.492 175.900 -0.019 0.000 1.172 3 Y CA 0.133 58.230 58.100 -0.005 0.000 1.280 3 Y CB 1.134 39.593 38.460 -0.003 0.000 1.234 3 Y HN 0.518 nan 8.280 nan 0.000 0.512 4 Q N 2.860 122.227 119.800 -0.722 0.000 2.378 4 Q HA 0.008 4.348 4.340 0.000 0.000 0.229 4 Q C 0.161 175.722 176.000 -0.732 0.000 0.882 4 Q CA 0.525 55.995 55.803 -0.555 0.000 0.936 4 Q CB 0.186 28.767 28.738 -0.262 0.000 1.092 4 Q HN 0.887 nan 8.270 nan 0.000 0.535 5 N N 0.244 118.196 118.700 -1.247 0.000 2.780 5 N HA -0.149 4.592 4.740 0.000 0.000 0.248 5 N C 0.222 175.557 175.510 -0.292 0.000 1.102 5 N CA 0.242 52.907 53.050 -0.642 0.000 0.697 5 N CB -0.961 37.266 38.487 -0.433 0.000 1.028 5 N HN 0.190 nan 8.380 nan 0.000 0.554 6 I N -1.361 119.057 120.570 -0.254 0.000 2.731 6 I HA 0.117 4.287 4.170 0.000 0.000 0.260 6 I C 0.507 176.404 176.117 -0.366 0.000 1.138 6 I CA 1.038 62.135 61.300 -0.338 0.000 1.461 6 I CB -0.430 37.343 38.000 -0.379 0.000 1.128 6 I HN 0.060 nan 8.210 nan 0.000 0.438 7 F N 0.282 120.337 119.950 0.174 0.000 2.540 7 F HA 0.385 4.912 4.527 0.000 0.000 0.317 7 F C 0.841 176.850 175.800 0.349 0.000 1.104 7 F CA -0.838 57.332 58.000 0.283 0.000 0.913 7 F CB 1.275 40.416 39.000 0.234 0.000 1.170 7 F HN -0.333 nan 8.300 nan 0.000 0.450 8 S N 1.408 117.441 115.700 0.555 0.000 2.568 8 S HA 0.046 4.516 4.470 0.000 0.000 0.282 8 S C 0.815 175.680 174.600 0.441 0.000 1.338 8 S CA -0.446 58.008 58.200 0.424 0.000 1.045 8 S CB 0.671 64.061 63.200 0.316 0.000 0.873 8 S HN 0.741 nan 8.310 nan 0.000 0.516 9 Q N 0.482 120.406 119.800 0.208 0.000 2.247 9 Q HA 0.357 4.697 4.340 0.000 0.000 0.211 9 Q C -0.576 175.523 176.000 0.165 0.000 0.861 9 Q CA 0.012 55.895 55.803 0.133 0.000 0.949 9 Q CB 0.294 28.941 28.738 -0.151 0.000 1.115 9 Q HN 0.338 nan 8.270 nan 0.000 0.507 10 V N 1.570 121.565 119.914 0.135 0.000 2.697 10 V HA 0.184 4.305 4.120 0.000 0.000 0.300 10 V C -1.027 175.066 176.094 -0.002 0.000 1.115 10 V CA -0.784 61.555 62.300 0.064 0.000 0.912 10 V CB 1.960 33.791 31.823 0.014 0.000 1.024 10 V HN 0.179 nan 8.190 nan 0.000 0.431 11 Q N 2.280 122.025 119.800 -0.092 0.000 2.235 11 Q HA 0.784 5.125 4.340 0.000 0.000 0.250 11 Q C -1.152 174.788 176.000 -0.099 0.000 0.909 11 Q CA -0.483 55.225 55.803 -0.159 0.000 0.910 11 Q CB 2.745 31.269 28.738 -0.357 0.000 1.223 11 Q HN 0.549 nan 8.270 nan 0.000 0.432 12 V N 2.279 122.149 119.914 -0.073 0.000 2.925 12 V HA 0.558 4.678 4.120 0.000 0.000 0.311 12 V C -0.769 175.301 176.094 -0.040 0.000 1.104 12 V CA -0.720 61.550 62.300 -0.051 0.000 0.954 12 V CB 2.441 34.246 31.823 -0.029 0.000 1.022 12 V HN 0.702 nan 8.190 nan 0.000 0.427 13 R N 1.447 121.917 120.500 -0.051 0.000 2.795 13 R HA 0.821 5.161 4.340 0.000 0.000 0.275 13 R C -0.444 175.823 176.300 -0.054 0.000 0.981 13 R CA -0.091 55.979 56.100 -0.051 0.000 0.917 13 R CB 2.366 32.578 30.300 -0.147 0.000 1.202 13 R HN 0.944 nan 8.270 nan 0.000 0.469 14 G N 1.759 110.546 108.800 -0.022 0.000 2.866 14 G HA2 0.515 4.476 3.960 0.000 0.000 0.289 14 G HA3 0.515 4.476 3.960 0.000 0.000 0.289 14 G C -2.683 172.218 174.900 0.002 0.000 1.396 14 G CA -1.089 44.001 45.100 -0.016 0.000 0.848 14 G HN 0.482 nan 8.290 nan 0.000 0.515 15 P HA 0.395 nan 4.420 nan 0.000 0.264 15 P C 0.268 177.643 177.300 0.125 0.000 1.193 15 P CA 0.001 63.124 63.100 0.039 0.000 0.763 15 P CB 0.645 32.358 31.700 0.021 0.000 0.810 16 A N 3.051 126.001 122.820 0.217 0.000 2.591 16 A HA -0.063 4.257 4.320 0.000 0.000 0.244 16 A C 0.612 178.268 177.584 0.120 0.000 1.031 16 A CA 0.281 52.498 52.037 0.301 0.000 0.767 16 A CB -0.474 18.692 19.000 0.277 0.000 0.942 16 A HN 0.573 nan 8.150 nan 0.000 0.514 17 D N 2.584 123.027 120.400 0.072 0.000 2.325 17 D HA 0.246 4.886 4.640 0.000 0.000 0.251 17 D C 0.631 176.930 176.300 -0.002 0.000 1.196 17 D CA -0.022 53.992 54.000 0.023 0.000 0.866 17 D CB 0.632 41.435 40.800 0.005 0.000 1.101 17 D HN 0.488 nan 8.370 nan 0.000 0.476 18 L N 3.205 124.430 121.223 0.003 0.000 2.591 18 L HA 0.226 4.566 4.340 0.000 0.000 0.228 18 L C 1.448 178.312 176.870 -0.010 0.000 1.133 18 L CA 0.213 55.050 54.840 -0.005 0.000 0.880 18 L CB -0.471 41.588 42.059 0.000 0.000 1.033 18 L HN 0.627 nan 8.230 nan 0.000 0.450 19 G N 0.010 108.803 108.800 -0.012 0.000 2.846 19 G HA2 -0.208 3.752 3.960 0.000 0.000 0.660 19 G HA3 -0.208 3.752 3.960 0.000 0.000 0.660 19 G C -0.166 174.725 174.900 -0.015 0.000 1.464 19 G CA -0.934 44.155 45.100 -0.017 0.000 0.891 19 G HN -0.105 nan 8.290 nan 0.000 0.552 20 M N 0.136 119.723 119.600 -0.021 0.000 2.252 20 M HA 0.198 4.678 4.480 0.000 0.000 0.321 20 M C 1.681 177.971 176.300 -0.017 0.000 1.070 20 M CA 1.049 56.337 55.300 -0.021 0.000 1.143 20 M CB -0.120 32.461 32.600 -0.031 0.000 1.498 20 M HN 0.669 nan 8.290 nan 0.000 0.445 21 T N -0.442 114.104 114.554 -0.014 0.000 3.038 21 T HA 0.036 4.386 4.350 0.000 0.000 0.244 21 T C 0.953 175.646 174.700 -0.011 0.000 1.016 21 T CA -0.108 61.988 62.100 -0.007 0.000 1.098 21 T CB 0.386 69.251 68.868 -0.004 0.000 0.954 21 T HN 0.570 nan 8.240 nan 0.000 0.469 22 E N 1.525 121.714 120.200 -0.018 0.000 3.582 22 E HA -0.266 4.084 4.350 0.000 0.000 0.452 22 E C 0.353 176.943 176.600 -0.017 0.000 1.645 22 E CA 2.029 58.416 56.400 -0.023 0.000 1.465 22 E CB -0.927 28.752 29.700 -0.035 0.000 1.382 22 E HN 0.359 nan 8.360 nan 0.000 0.405 23 D N 0.310 120.696 120.400 -0.024 0.000 2.369 23 D HA 0.145 4.785 4.640 0.000 0.000 0.211 23 D C -0.034 176.263 176.300 -0.005 0.000 1.077 23 D CA 0.035 54.025 54.000 -0.016 0.000 0.842 23 D CB 0.292 41.078 40.800 -0.024 0.000 0.947 23 D HN -0.043 nan 8.370 nan 0.000 0.509 24 V N 2.418 122.330 119.914 -0.002 0.000 2.681 24 V HA -0.138 3.982 4.120 0.000 0.000 0.306 24 V C 0.944 177.098 176.094 0.100 0.000 1.077 24 V CA -0.053 62.274 62.300 0.046 0.000 1.224 24 V CB 0.151 32.010 31.823 0.060 0.000 0.879 24 V HN 0.155 nan 8.190 nan 0.000 0.494 25 N N 4.950 123.763 118.700 0.188 0.000 2.402 25 N HA 0.111 4.851 4.740 0.000 0.000 0.259 25 N C 0.680 176.237 175.510 0.077 0.000 1.167 25 N CA 0.129 53.255 53.050 0.127 0.000 0.949 25 N CB 0.538 39.107 38.487 0.136 0.000 1.212 25 N HN 0.639 nan 8.380 nan 0.000 0.493 26 L N 2.497 123.731 121.223 0.018 0.000 2.456 26 L HA -0.042 4.298 4.340 0.000 0.000 0.224 26 L C 2.055 178.876 176.870 -0.082 0.000 1.148 26 L CA 0.728 55.556 54.840 -0.021 0.000 0.825 26 L CB -0.272 41.779 42.059 -0.013 0.000 0.937 26 L HN 0.556 nan 8.230 nan 0.000 0.450 27 A N -0.184 122.580 122.820 -0.093 0.000 2.119 27 A HA -0.102 4.218 4.320 0.000 0.000 0.217 27 A C 1.962 179.428 177.584 -0.197 0.000 1.153 27 A CA 1.115 53.084 52.037 -0.112 0.000 0.692 27 A CB -0.257 18.695 19.000 -0.081 0.000 0.799 27 A HN 0.393 nan 8.150 nan 0.000 0.458 28 N N -0.451 118.042 118.700 -0.344 0.000 2.432 28 N HA 0.036 4.776 4.740 0.000 0.000 0.174 28 N C 0.540 175.668 175.510 -0.637 0.000 1.037 28 N CA 0.136 52.814 53.050 -0.619 0.000 0.892 28 N CB -0.058 37.714 38.487 -1.192 0.000 1.049 28 N HN 0.378 nan 8.380 nan 0.000 0.442 29 R N 1.350 121.562 120.500 -0.481 0.000 2.734 29 R HA 0.047 4.387 4.340 0.000 0.000 0.266 29 R C 1.083 177.291 176.300 -0.154 0.000 1.044 29 R CA 0.164 56.124 56.100 -0.232 0.000 1.128 29 R CB 0.575 30.830 30.300 -0.076 0.000 1.010 29 R HN 0.215 nan 8.270 nan 0.000 0.461 30 S N 0.580 116.225 115.700 -0.092 0.000 2.481 30 S HA 0.440 4.910 4.470 0.000 0.000 0.267 30 S C 0.445 175.018 174.600 -0.045 0.000 1.174 30 S CA -0.432 57.728 58.200 -0.066 0.000 1.027 30 S CB 0.988 64.162 63.200 -0.044 0.000 1.117 30 S HN 0.627 nan 8.310 nan 0.000 0.495 31 G N -0.289 108.493 108.800 -0.030 0.000 2.410 31 G HA2 0.538 4.498 3.960 0.000 0.000 0.330 31 G HA3 0.538 4.498 3.960 0.000 0.000 0.330 31 G C -0.531 174.362 174.900 -0.012 0.000 1.142 31 G CA -0.837 44.254 45.100 -0.016 0.000 0.902 31 G HN 0.755 nan 8.290 nan 0.000 0.491 32 V N 0.858 120.771 119.914 -0.002 0.000 2.814 32 V HA 0.288 4.408 4.120 0.000 0.000 0.307 32 V C 1.488 177.585 176.094 0.004 0.000 1.089 32 V CA 0.913 63.209 62.300 -0.006 0.000 1.212 32 V CB 0.604 32.449 31.823 0.035 0.000 0.912 32 V HN 0.932 nan 8.190 nan 0.000 0.497 33 G N 4.843 113.623 108.800 -0.033 0.000 2.537 33 G HA2 0.613 4.574 3.960 0.000 0.000 0.297 33 G HA3 0.613 4.574 3.960 0.000 0.000 0.297 33 G C -2.308 172.616 174.900 0.040 0.000 1.310 33 G CA -1.073 44.022 45.100 -0.009 0.000 1.027 33 G HN 0.638 nan 8.290 nan 0.000 0.505 34 P HA 0.187 nan 4.420 nan 0.000 0.278 34 P C -1.200 176.233 177.300 0.221 0.000 1.270 34 P CA -0.020 63.203 63.100 0.205 0.000 0.800 34 P CB 0.472 32.245 31.700 0.122 0.000 1.142 35 F N -1.313 118.627 119.950 -0.016 0.000 2.499 35 F HA 0.260 4.788 4.527 0.000 0.000 0.333 35 F C 0.784 176.569 175.800 -0.026 0.000 1.138 35 F CA -0.670 57.315 58.000 -0.024 0.000 0.945 35 F CB 1.396 40.373 39.000 -0.037 0.000 1.181 35 F HN 0.055 nan 8.300 nan 0.000 0.435 36 S N 2.034 117.795 115.700 0.102 0.000 2.416 36 S HA 0.152 4.622 4.470 0.000 0.000 0.287 36 S C 1.121 175.744 174.600 0.038 0.000 1.139 36 S CA -0.331 57.911 58.200 0.070 0.000 1.058 36 S CB 0.442 63.673 63.200 0.052 0.000 0.967 36 S HN 0.728 nan 8.310 nan 0.000 0.495 37 T N 5.995 120.551 114.554 0.003 0.000 2.929 37 T HA -0.102 4.248 4.350 0.000 0.000 0.271 37 T C 1.656 176.266 174.700 -0.150 0.000 1.085 37 T CA 1.057 63.070 62.100 -0.145 0.000 1.125 37 T CB -0.251 68.536 68.868 -0.134 0.000 0.874 37 T HN 0.572 nan 8.240 nan 0.000 0.494 38 L N 1.165 122.433 121.223 0.076 0.000 1.961 38 L HA 0.031 4.372 4.340 0.000 0.000 0.210 38 L C 2.189 179.208 176.870 0.248 0.000 1.072 38 L CA 1.678 56.666 54.840 0.246 0.000 0.749 38 L CB -0.786 41.374 42.059 0.168 0.000 0.889 38 L HN 0.212 nan 8.230 nan 0.000 0.432 39 L N -0.509 120.802 121.223 0.146 0.000 2.081 39 L HA -0.195 4.145 4.340 0.000 0.000 0.212 39 L C 2.468 179.441 176.870 0.172 0.000 1.080 39 L CA 1.327 56.262 54.840 0.160 0.000 0.754 39 L CB -1.386 40.728 42.059 0.092 0.000 0.893 39 L HN 0.560 nan 8.230 nan 0.000 0.433 40 G N -0.772 108.052 108.800 0.040 0.000 2.450 40 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 40 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 40 G C 1.142 176.038 174.900 -0.007 0.000 1.130 40 G CA 0.449 45.511 45.100 -0.064 0.000 0.760 40 G HN 0.448 nan 8.290 nan 0.000 0.557 41 W N -1.219 120.198 121.300 0.194 0.000 2.425 41 W HA 0.217 4.878 4.660 0.000 0.000 0.277 41 W C 2.022 178.788 176.519 0.412 0.000 1.231 41 W CA -0.397 57.105 57.345 0.262 0.000 1.248 41 W CB -0.139 29.460 29.460 0.232 0.000 1.117 41 W HN 0.127 nan 8.180 nan 0.000 0.568 42 F N -0.564 119.602 119.950 0.361 0.000 2.298 42 F HA 0.373 4.901 4.527 0.000 0.000 0.282 42 F C 1.647 177.509 175.800 0.104 0.000 1.045 42 F CA 1.414 59.543 58.000 0.214 0.000 1.280 42 F CB -0.620 38.480 39.000 0.166 0.000 1.114 42 F HN -0.241 nan 8.300 nan 0.000 0.546 43 G N -0.932 107.980 108.800 0.187 0.000 3.195 43 G HA2 0.207 4.167 3.960 0.000 0.000 0.217 43 G HA3 0.207 4.167 3.960 0.000 0.000 0.217 43 G C -1.134 173.796 174.900 0.049 0.000 1.166 43 G CA -0.948 44.178 45.100 0.043 0.000 0.812 43 G HN 0.089 nan 8.290 nan 0.000 0.617 44 N N 0.391 119.101 118.700 0.017 0.000 2.492 44 N HA 0.347 5.087 4.740 0.000 0.000 0.260 44 N C 0.921 176.424 175.510 -0.012 0.000 1.215 44 N CA 0.268 53.314 53.050 -0.007 0.000 0.923 44 N CB 1.644 40.110 38.487 -0.035 0.000 1.092 44 N HN 0.485 nan 8.380 nan 0.000 0.448 45 A N 1.942 124.751 122.820 -0.018 0.000 2.147 45 A HA -0.059 4.261 4.320 0.000 0.000 0.211 45 A C 0.856 178.338 177.584 -0.170 0.000 1.160 45 A CA 0.316 52.349 52.037 -0.007 0.000 0.781 45 A CB 0.069 19.132 19.000 0.104 0.000 0.842 45 A HN 0.767 nan 8.150 nan 0.000 0.475 46 Q N 0.676 120.251 119.800 -0.376 0.000 2.288 46 Q HA 0.486 4.826 4.340 0.000 0.000 0.258 46 Q C -1.301 174.434 176.000 -0.442 0.000 0.957 46 Q CA -0.198 55.108 55.803 -0.828 0.000 0.919 46 Q CB 0.448 28.724 28.738 -0.770 0.000 1.185 46 Q HN 0.487 nan 8.270 nan 0.000 0.408 47 L N 4.391 125.362 121.223 -0.420 0.000 2.295 47 L HA 0.617 4.958 4.340 0.000 0.000 0.285 47 L C 0.629 177.390 176.870 -0.183 0.000 1.035 47 L CA 0.004 54.719 54.840 -0.208 0.000 0.806 47 L CB 1.315 43.301 42.059 -0.122 0.000 1.214 47 L HN 1.033 nan 8.230 nan 0.000 0.426 48 G N 4.022 112.750 108.800 -0.120 0.000 2.782 48 G HA2 -0.163 3.797 3.960 0.000 0.000 0.228 48 G HA3 -0.163 3.797 3.960 0.000 0.000 0.228 48 G C -3.015 171.829 174.900 -0.093 0.000 1.372 48 G CA -1.023 44.027 45.100 -0.082 0.000 0.862 48 G HN 0.444 nan 8.290 nan 0.000 0.547 49 P HA 0.689 nan 4.420 nan 0.000 0.279 49 P C -0.140 177.150 177.300 -0.017 0.000 1.276 49 P CA -0.687 62.393 63.100 -0.034 0.000 0.801 49 P CB 0.954 32.638 31.700 -0.027 0.000 1.127 50 I N -0.787 119.780 120.570 -0.005 0.000 2.785 50 I HA 0.442 4.612 4.170 0.000 0.000 0.302 50 I C -1.423 174.720 176.117 0.043 0.000 1.069 50 I CA -1.312 60.003 61.300 0.025 0.000 1.045 50 I CB 1.761 39.777 38.000 0.027 0.000 1.236 50 I HN 0.163 nan 8.210 nan 0.000 0.429 51 Y N 6.726 126.988 120.300 -0.063 0.000 2.341 51 Y HA 0.415 4.965 4.550 0.000 0.000 0.340 51 Y C -0.059 175.798 175.900 -0.072 0.000 0.997 51 Y CA -0.291 57.766 58.100 -0.073 0.000 1.149 51 Y CB 0.915 39.315 38.460 -0.100 0.000 1.171 51 Y HN 0.527 nan 8.280 nan 0.000 0.494 52 L N 4.547 125.701 121.223 -0.115 0.000 2.035 52 L HA 0.323 4.663 4.340 0.000 0.000 0.207 52 L C 1.190 178.127 176.870 0.111 0.000 1.173 52 L CA 0.664 55.493 54.840 -0.018 0.000 0.852 52 L CB -0.949 41.046 42.059 -0.108 0.000 0.946 52 L HN 0.908 nan 8.230 nan 0.000 0.483 53 G N -0.807 107.981 108.800 -0.019 0.000 2.829 53 G HA2 -0.241 3.720 3.960 0.000 0.000 0.628 53 G HA3 -0.241 3.720 3.960 0.000 0.000 0.628 53 G C 0.443 175.388 174.900 0.074 0.000 1.412 53 G CA -0.156 45.028 45.100 0.141 0.000 0.864 53 G HN 0.320 nan 8.290 nan 0.000 0.544 54 S N -0.463 115.275 115.700 0.063 0.000 2.355 54 S HA -0.071 4.399 4.470 0.000 0.000 0.222 54 S C 2.514 177.139 174.600 0.042 0.000 1.031 54 S CA 1.722 59.945 58.200 0.038 0.000 0.993 54 S CB -0.217 63.001 63.200 0.030 0.000 0.859 54 S HN 0.674 nan 8.310 nan 0.000 0.453 55 L N 1.917 123.156 121.223 0.028 0.000 2.093 55 L HA 0.078 4.419 4.340 0.000 0.000 0.208 55 L C 2.459 179.345 176.870 0.027 0.000 1.085 55 L CA 1.434 56.283 54.840 0.015 0.000 0.755 55 L CB -1.287 40.743 42.059 -0.047 0.000 0.904 55 L HN 0.390 nan 8.230 nan 0.000 0.435 56 G N -1.333 107.476 108.800 0.015 0.000 2.421 56 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 56 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 56 G C 1.566 176.537 174.900 0.118 0.000 1.171 56 G CA 1.088 46.217 45.100 0.048 0.000 0.775 56 G HN 0.268 nan 8.290 nan 0.000 0.543 57 V N 0.796 120.765 119.914 0.092 0.000 2.307 57 V HA -0.123 3.997 4.120 0.000 0.000 0.245 57 V C 2.666 178.849 176.094 0.148 0.000 1.045 57 V CA 1.620 63.980 62.300 0.101 0.000 1.024 57 V CB -0.609 31.245 31.823 0.052 0.000 0.651 57 V HN 0.348 nan 8.190 nan 0.000 0.449 58 L N 0.219 121.521 121.223 0.132 0.000 1.989 58 L HA -0.191 4.149 4.340 0.000 0.000 0.211 58 L C 2.668 179.661 176.870 0.205 0.000 1.071 58 L CA 2.563 57.510 54.840 0.178 0.000 0.749 58 L CB -0.824 41.318 42.059 0.138 0.000 0.890 58 L HN 0.336 nan 8.230 nan 0.000 0.431 59 S N -0.858 114.948 115.700 0.176 0.000 2.365 59 S HA -0.250 4.220 4.470 0.000 0.000 0.221 59 S C 2.032 176.720 174.600 0.147 0.000 1.037 59 S CA 1.931 60.244 58.200 0.188 0.000 1.060 59 S CB -0.730 62.661 63.200 0.319 0.000 0.974 59 S HN 0.441 nan 8.310 nan 0.000 0.427 60 L N 0.583 121.913 121.223 0.177 0.000 2.081 60 L HA -0.027 4.313 4.340 0.000 0.000 0.212 60 L C 1.991 178.918 176.870 0.095 0.000 1.080 60 L CA 2.029 56.938 54.840 0.115 0.000 0.754 60 L CB -0.935 41.208 42.059 0.139 0.000 0.893 60 L HN 0.544 nan 8.230 nan 0.000 0.433 61 F N -0.678 119.277 119.950 0.007 0.000 2.149 61 F HA -0.114 4.413 4.527 0.000 0.000 0.294 61 F C 2.462 178.209 175.800 -0.089 0.000 1.095 61 F CA 1.582 59.571 58.000 -0.019 0.000 1.276 61 F CB -0.607 38.390 39.000 -0.004 0.000 1.023 61 F HN 0.065 nan 8.300 nan 0.000 0.480 62 S N 0.552 116.152 115.700 -0.167 0.000 2.382 62 S HA -0.121 4.349 4.470 0.000 0.000 0.228 62 S C 2.348 176.784 174.600 -0.274 0.000 1.027 62 S CA 1.084 59.080 58.200 -0.341 0.000 0.991 62 S CB -1.398 61.778 63.200 -0.039 0.000 0.823 62 S HN 0.615 nan 8.310 nan 0.000 0.469 63 G N 1.988 110.700 108.800 -0.146 0.000 2.446 63 G HA2 -0.147 3.813 3.960 0.000 0.000 0.217 63 G HA3 -0.147 3.813 3.960 0.000 0.000 0.217 63 G C 1.325 176.172 174.900 -0.089 0.000 1.168 63 G CA 0.723 45.769 45.100 -0.090 0.000 0.771 63 G HN 0.452 nan 8.290 nan 0.000 0.551 64 L N -0.373 120.719 121.223 -0.219 0.000 2.109 64 L HA -0.011 4.329 4.340 0.000 0.000 0.207 64 L C 3.032 179.723 176.870 -0.299 0.000 1.086 64 L CA 0.435 55.076 54.840 -0.331 0.000 0.760 64 L CB -0.348 41.608 42.059 -0.172 0.000 0.910 64 L HN 0.123 nan 8.230 nan 0.000 0.437 65 M N -0.842 118.520 119.600 -0.397 0.000 2.080 65 M HA -0.250 4.231 4.480 0.000 0.000 0.260 65 M C 2.053 178.285 176.300 -0.113 0.000 1.068 65 M CA 1.726 56.736 55.300 -0.483 0.000 1.109 65 M CB -1.329 30.361 32.600 -1.516 0.000 1.342 65 M HN 0.409 nan 8.290 nan 0.000 0.405 66 W N 0.384 121.552 121.300 -0.221 0.000 2.332 66 W HA -0.293 4.367 4.660 0.000 0.000 0.321 66 W C 2.301 178.749 176.519 -0.118 0.000 1.219 66 W CA 1.787 59.102 57.345 -0.050 0.000 1.277 66 W CB -1.119 28.281 29.460 -0.101 0.000 1.161 66 W HN 0.208 nan 8.180 nan 0.000 0.476 67 F N -0.115 119.515 119.950 -0.533 0.000 2.161 67 F HA -0.191 4.336 4.527 0.001 0.000 0.300 67 F C 2.033 177.492 175.800 -0.568 0.000 1.089 67 F CA 2.005 59.505 58.000 -0.833 0.000 1.282 67 F CB -0.848 37.739 39.000 -0.689 0.000 1.010 67 F HN -0.151 nan 8.300 nan 0.000 0.485 68 F N -0.077 119.787 119.950 -0.143 0.000 2.187 68 F HA -0.078 4.450 4.527 0.000 0.000 0.295 68 F C 2.604 178.323 175.800 -0.134 0.000 1.091 68 F CA 1.523 59.449 58.000 -0.123 0.000 1.308 68 F CB -1.554 37.433 39.000 -0.023 0.000 1.030 68 F HN -0.201 nan 8.300 nan 0.000 0.487 69 T N 0.656 115.260 114.554 0.083 0.000 2.803 69 T HA -0.183 4.167 4.350 0.000 0.000 0.269 69 T C 2.206 176.881 174.700 -0.042 0.000 1.052 69 T CA 1.418 63.565 62.100 0.078 0.000 1.136 69 T CB -0.437 68.521 68.868 0.150 0.000 0.864 69 T HN 0.143 nan 8.240 nan 0.000 0.467 70 I N 0.789 121.169 120.570 -0.317 0.000 2.286 70 I HA -0.007 4.164 4.170 0.000 0.000 0.245 70 I C 2.853 178.724 176.117 -0.409 0.000 1.104 70 I CA 1.017 62.050 61.300 -0.445 0.000 1.397 70 I CB -0.590 36.872 38.000 -0.897 0.000 1.072 70 I HN 0.281 nan 8.210 nan 0.000 0.417 71 G N 1.932 110.486 108.800 -0.410 0.000 2.476 71 G HA2 -0.287 3.674 3.960 0.000 0.000 0.218 71 G HA3 -0.287 3.674 3.960 0.000 0.000 0.218 71 G C 1.683 176.739 174.900 0.261 0.000 1.164 71 G CA 1.337 46.357 45.100 -0.134 0.000 0.768 71 G HN 0.594 nan 8.290 nan 0.000 0.560 72 I N -3.246 117.476 120.570 0.254 0.000 2.315 72 I HA -0.022 4.148 4.170 0.000 0.000 0.248 72 I C 2.464 178.762 176.117 0.302 0.000 1.117 72 I CA 1.081 62.565 61.300 0.305 0.000 1.404 72 I CB -0.373 37.784 38.000 0.261 0.000 1.071 72 I HN 0.350 nan 8.210 nan 0.000 0.419 73 W N 1.741 123.137 121.300 0.160 0.000 2.355 73 W HA -0.245 4.415 4.660 0.000 0.000 0.309 73 W C 2.105 178.772 176.519 0.247 0.000 1.206 73 W CA 1.303 58.786 57.345 0.230 0.000 1.284 73 W CB -0.335 29.275 29.460 0.250 0.000 1.145 73 W HN 0.151 nan 8.180 nan 0.000 0.502 74 F N -0.251 119.642 119.950 -0.095 0.000 2.095 74 F HA -0.174 4.354 4.527 0.000 0.000 0.298 74 F C 2.120 177.460 175.800 -0.766 0.000 1.104 74 F CA 1.424 59.122 58.000 -0.503 0.000 1.232 74 F CB -1.699 37.159 39.000 -0.236 0.000 0.987 74 F HN -0.078 nan 8.300 nan 0.000 0.475 75 W N -1.270 119.897 121.300 -0.221 0.000 2.358 75 W HA -0.252 4.408 4.660 0.000 0.000 0.303 75 W C 2.636 178.469 176.519 -1.143 0.000 1.208 75 W CA 1.705 58.720 57.345 -0.550 0.000 1.274 75 W CB -1.197 27.926 29.460 -0.561 0.000 1.138 75 W HN 0.098 nan 8.180 nan 0.000 0.515 76 Y N 1.276 120.984 120.300 -0.985 0.000 2.207 76 Y HA -0.302 4.248 4.550 0.000 0.000 0.287 76 Y C 2.243 177.640 175.900 -0.838 0.000 1.156 76 Y CA 2.142 59.616 58.100 -1.044 0.000 1.182 76 Y CB -0.820 37.301 38.460 -0.564 0.000 0.979 76 Y HN 0.061 nan 8.280 nan 0.000 0.521 77 Q N -0.225 118.863 119.800 -1.186 0.000 2.079 77 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 77 Q C 2.305 177.800 176.000 -0.843 0.000 0.974 77 Q CA 1.221 56.354 55.803 -1.117 0.000 0.840 77 Q CB -0.331 27.768 28.738 -1.065 0.000 0.898 77 Q HN 0.600 nan 8.270 nan 0.000 0.430 78 A N 0.217 122.498 122.820 -0.898 0.000 2.239 78 A HA 0.159 4.479 4.320 0.000 0.000 0.209 78 A C 1.380 178.820 177.584 -0.241 0.000 1.171 78 A CA 0.827 52.577 52.037 -0.479 0.000 0.768 78 A CB -0.618 18.141 19.000 -0.402 0.000 0.790 78 A HN 0.482 nan 8.150 nan 0.000 0.478 79 G N -2.541 106.047 108.800 -0.354 0.000 2.221 79 G HA2 -0.299 3.661 3.960 0.000 0.000 0.265 79 G HA3 -0.299 3.661 3.960 0.000 0.000 0.265 79 G C 0.252 175.254 174.900 0.171 0.000 1.041 79 G CA 0.203 45.242 45.100 -0.102 0.000 0.807 79 G HN 1.066 nan 8.290 nan 0.000 0.502 80 W N -2.184 119.212 121.300 0.160 0.000 4.310 80 W HA -0.212 4.448 4.660 0.000 0.000 0.320 80 W C 0.767 177.498 176.519 0.353 0.000 1.168 80 W CA 0.556 58.096 57.345 0.325 0.000 0.757 80 W CB -1.771 27.762 29.460 0.121 0.000 2.221 80 W HN 0.615 nan 8.180 nan 0.000 1.517 81 N N 1.086 120.023 118.700 0.394 0.000 2.426 81 N HA 0.193 4.934 4.740 0.000 0.000 0.257 81 N C -0.939 174.756 175.510 0.308 0.000 1.002 81 N CA -1.912 51.319 53.050 0.302 0.000 0.942 81 N CB 1.424 40.012 38.487 0.167 0.000 1.112 81 N HN -0.236 nan 8.380 nan 0.000 0.499 82 P HA -0.060 nan 4.420 nan 0.000 0.220 82 P C 0.719 178.129 177.300 0.183 0.000 1.148 82 P CA 0.845 64.125 63.100 0.299 0.000 0.803 82 P CB 0.298 32.183 31.700 0.308 0.000 0.782 83 A N -0.265 122.642 122.820 0.145 0.000 1.854 83 A HA -0.087 4.234 4.320 0.000 0.000 0.214 83 A C 2.405 180.032 177.584 0.071 0.000 1.192 83 A CA 1.498 53.590 52.037 0.093 0.000 0.611 83 A CB -1.542 17.499 19.000 0.068 0.000 0.832 83 A HN 0.017 nan 8.150 nan 0.000 0.442 84 V N -0.981 118.979 119.914 0.076 0.000 2.287 84 V HA -0.264 3.856 4.120 0.000 0.000 0.248 84 V C 2.293 178.455 176.094 0.114 0.000 1.053 84 V CA 2.230 64.568 62.300 0.064 0.000 1.027 84 V CB -0.962 30.900 31.823 0.066 0.000 0.646 84 V HN 0.622 nan 8.190 nan 0.000 0.447 85 F N 0.251 120.150 119.950 -0.086 0.000 2.115 85 F HA -0.255 4.272 4.527 0.000 0.000 0.300 85 F C 2.011 177.765 175.800 -0.076 0.000 1.092 85 F CA 1.907 59.797 58.000 -0.183 0.000 1.245 85 F CB -0.146 38.390 39.000 -0.775 0.000 0.995 85 F HN 0.053 nan 8.300 nan 0.000 0.481 86 L N -0.526 120.736 121.223 0.065 0.000 2.179 86 L HA -0.092 4.248 4.340 0.000 0.000 0.208 86 L C 2.661 179.423 176.870 -0.180 0.000 1.096 86 L CA 0.996 55.804 54.840 -0.054 0.000 0.779 86 L CB -0.651 41.432 42.059 0.039 0.000 0.922 86 L HN 0.067 nan 8.230 nan 0.000 0.443 87 R N 0.357 120.779 120.500 -0.130 0.000 2.075 87 R HA -0.134 4.206 4.340 0.000 0.000 0.232 87 R C 0.502 176.654 176.300 -0.247 0.000 1.126 87 R CA 1.548 57.553 56.100 -0.159 0.000 0.963 87 R CB 0.114 30.347 30.300 -0.112 0.000 0.858 87 R HN 0.261 nan 8.270 nan 0.000 0.435 88 D N 0.422 120.606 120.400 -0.360 0.000 2.463 88 D HA 0.004 4.645 4.640 0.000 0.000 0.224 88 D C 1.064 176.652 176.300 -1.188 0.000 1.174 88 D CA -0.096 53.527 54.000 -0.629 0.000 0.829 88 D CB 0.627 40.979 40.800 -0.747 0.000 0.993 88 D HN 0.117 nan 8.370 nan 0.000 0.497 89 L N -0.056 120.683 121.223 -0.807 0.000 2.131 89 L HA -0.110 4.230 4.340 0.000 0.000 0.210 89 L C 1.273 177.895 176.870 -0.413 0.000 1.092 89 L CA 1.676 56.107 54.840 -0.681 0.000 0.759 89 L CB -0.286 41.440 42.059 -0.554 0.000 0.903 89 L HN -0.036 nan 8.230 nan 0.000 0.435 90 F N -2.013 117.477 119.950 -0.768 0.000 2.743 90 F HA 0.116 4.644 4.527 0.000 0.000 0.297 90 F C 1.800 176.965 175.800 -1.059 0.000 1.131 90 F CA -0.035 57.337 58.000 -1.047 0.000 1.426 90 F CB -0.988 36.939 39.000 -1.788 0.000 1.116 90 F HN 0.040 nan 8.300 nan 0.000 0.583 91 F N -1.344 118.276 119.950 -0.550 0.000 2.387 91 F HA 0.084 4.611 4.527 0.000 0.000 0.294 91 F C 0.962 176.540 175.800 -0.370 0.000 1.093 91 F CA -0.239 57.550 58.000 -0.352 0.000 1.420 91 F CB -0.691 38.076 39.000 -0.388 0.000 1.086 91 F HN -0.340 nan 8.300 nan 0.000 0.531 92 F N 0.583 120.337 119.950 -0.326 0.000 2.586 92 F HA 0.313 4.840 4.527 0.000 0.000 0.344 92 F C 0.751 176.234 175.800 -0.528 0.000 1.188 92 F CA -0.580 57.002 58.000 -0.698 0.000 1.359 92 F CB -0.018 37.999 39.000 -1.638 0.000 1.129 92 F HN -0.317 nan 8.300 nan 0.000 0.609 93 S N 1.472 117.197 115.700 0.042 0.000 2.570 93 S HA 0.457 4.928 4.470 0.000 0.000 0.286 93 S C -1.884 173.090 174.600 0.623 0.000 1.143 93 S CA -0.741 57.687 58.200 0.380 0.000 0.921 93 S CB 0.736 64.112 63.200 0.294 0.000 1.108 93 S HN 0.561 nan 8.310 nan 0.000 0.456 94 L N 5.205 126.808 121.223 0.634 0.000 2.270 94 L HA 0.582 4.922 4.340 0.000 0.000 0.286 94 L C -0.233 176.838 176.870 0.335 0.000 1.059 94 L CA 0.187 55.234 54.840 0.345 0.000 0.839 94 L CB 0.575 42.844 42.059 0.350 0.000 1.221 94 L HN 0.620 nan 8.230 nan 0.000 0.431 95 E N 6.166 126.453 120.200 0.146 0.000 2.277 95 E HA 0.426 4.776 4.350 0.000 0.000 0.274 95 E C -2.390 174.043 176.600 -0.277 0.000 1.022 95 E CA -1.886 54.512 56.400 -0.003 0.000 0.853 95 E CB 0.618 30.339 29.700 0.035 0.000 1.086 95 E HN 0.413 nan 8.360 nan 0.000 0.397 96 P HA 0.132 nan 4.420 nan 0.000 0.274 96 P C -2.473 174.549 177.300 -0.464 0.000 1.260 96 P CA -1.231 61.175 63.100 -1.156 0.000 0.793 96 P CB -0.756 30.156 31.700 -1.313 0.000 1.048 97 P HA 0.090 nan 4.420 nan 0.000 0.269 97 P C -0.324 176.983 177.300 0.012 0.000 1.215 97 P CA 0.020 63.037 63.100 -0.137 0.000 0.780 97 P CB 0.054 31.698 31.700 -0.093 0.000 0.898 98 A N 4.325 127.248 122.820 0.172 0.000 2.507 98 A HA 0.192 4.513 4.320 0.000 0.000 0.235 98 A C -1.135 176.549 177.584 0.167 0.000 1.070 98 A CA -0.639 51.510 52.037 0.188 0.000 0.768 98 A CB -1.201 17.952 19.000 0.255 0.000 1.011 98 A HN 0.429 nan 8.150 nan 0.000 0.502 99 P HA -0.122 nan 4.420 nan 0.000 0.221 99 P C 0.794 178.085 177.300 -0.016 0.000 1.145 99 P CA 1.219 64.327 63.100 0.013 0.000 0.795 99 P CB 0.174 31.867 31.700 -0.012 0.000 0.775 100 E N -0.749 119.419 120.200 -0.053 0.000 2.058 100 E HA -0.195 4.155 4.350 0.000 0.000 0.194 100 E C 1.707 178.152 176.600 -0.258 0.000 0.997 100 E CA 1.433 57.706 56.400 -0.212 0.000 0.801 100 E CB -1.055 28.401 29.700 -0.406 0.000 0.746 100 E HN 0.420 nan 8.360 nan 0.000 0.450 101 Y N -0.252 120.049 120.300 0.001 0.000 2.509 101 Y HA 0.077 4.628 4.550 0.000 0.000 0.293 101 Y C 1.753 177.652 175.900 -0.003 0.000 1.133 101 Y CA 0.480 58.592 58.100 0.020 0.000 1.283 101 Y CB -0.427 38.063 38.460 0.050 0.000 1.001 101 Y HN 0.142 nan 8.280 nan 0.000 0.555 102 G N 0.939 109.778 108.800 0.065 0.000 2.611 102 G HA2 -0.356 3.604 3.960 0.000 0.000 0.301 102 G HA3 -0.356 3.604 3.960 0.000 0.000 0.301 102 G C 0.424 175.212 174.900 -0.187 0.000 1.233 102 G CA 0.441 45.499 45.100 -0.070 0.000 0.993 102 G HN 0.261 nan 8.290 nan 0.000 0.553 103 L N 1.501 122.541 121.223 -0.306 0.000 2.737 103 L HA 0.386 4.726 4.340 0.000 0.000 0.236 103 L C 1.441 178.321 176.870 0.017 0.000 1.219 103 L CA 0.349 54.822 54.840 -0.613 0.000 1.021 103 L CB 0.095 41.819 42.059 -0.559 0.000 1.291 103 L HN 0.432 nan 8.230 nan 0.000 0.470 104 S N -0.549 115.249 115.700 0.164 0.000 2.565 104 S HA 0.227 4.697 4.470 0.000 0.000 0.276 104 S C 0.382 175.123 174.600 0.236 0.000 1.326 104 S CA -0.334 58.023 58.200 0.261 0.000 1.045 104 S CB 0.488 63.852 63.200 0.273 0.000 0.918 104 S HN 0.253 nan 8.310 nan 0.000 0.505 105 F N 2.719 122.808 119.950 0.231 0.000 2.639 105 F HA 0.394 4.922 4.527 0.000 0.000 0.300 105 F C 1.486 177.316 175.800 0.049 0.000 1.109 105 F CA -0.061 58.008 58.000 0.115 0.000 1.335 105 F CB 0.219 39.265 39.000 0.077 0.000 1.014 105 F HN 0.712 nan 8.300 nan 0.000 0.537 106 A N -0.230 122.714 122.820 0.205 0.000 2.470 106 A HA 0.646 4.966 4.320 0.000 0.000 0.251 106 A C 1.164 178.767 177.584 0.033 0.000 1.245 106 A CA 0.042 52.162 52.037 0.138 0.000 0.932 106 A CB -0.486 18.619 19.000 0.176 0.000 1.037 106 A HN 0.097 nan 8.150 nan 0.000 0.522 107 A N 1.811 124.539 122.820 -0.154 0.000 2.540 107 A HA 0.485 4.805 4.320 0.000 0.000 0.239 107 A C -2.101 175.300 177.584 -0.306 0.000 1.061 107 A CA -0.668 50.984 52.037 -0.641 0.000 0.758 107 A CB -0.400 18.126 19.000 -0.790 0.000 0.991 107 A HN 0.293 nan 8.150 nan 0.000 0.502 108 P HA 0.085 nan 4.420 nan 0.000 0.270 108 P C 0.903 178.144 177.300 -0.097 0.000 1.223 108 P CA -0.257 62.791 63.100 -0.087 0.000 0.785 108 P CB 0.410 32.101 31.700 -0.014 0.000 0.923 109 L N 0.809 122.007 121.223 -0.042 0.000 2.027 109 L HA -0.143 4.197 4.340 0.000 0.000 0.206 109 L C 2.097 178.927 176.870 -0.066 0.000 1.074 109 L CA 1.807 56.618 54.840 -0.048 0.000 0.745 109 L CB -0.670 41.385 42.059 -0.007 0.000 0.898 109 L HN 0.412 nan 8.230 nan 0.000 0.433 110 K N -0.313 120.102 120.400 0.025 0.000 2.504 110 K HA -0.075 4.246 4.320 0.000 0.000 0.195 110 K C 1.151 177.788 176.600 0.062 0.000 1.036 110 K CA 0.548 56.916 56.287 0.135 0.000 0.984 110 K CB 0.140 32.805 32.500 0.275 0.000 0.788 110 K HN 0.284 nan 8.250 nan 0.000 0.488 111 E N -0.631 119.553 120.200 -0.027 0.000 2.558 111 E HA 0.074 4.425 4.350 0.000 0.000 0.205 111 E C 0.448 176.949 176.600 -0.165 0.000 1.006 111 E CA -0.067 56.307 56.400 -0.044 0.000 0.961 111 E CB 1.101 30.799 29.700 -0.004 0.000 1.044 111 E HN 0.443 nan 8.360 nan 0.000 0.465 112 G N -0.343 108.344 108.800 -0.189 0.000 2.977 112 G HA2 -0.186 3.774 3.960 0.000 0.000 0.211 112 G HA3 -0.186 3.774 3.960 0.000 0.000 0.211 112 G C 1.069 175.909 174.900 -0.100 0.000 0.994 112 G CA -0.102 44.892 45.100 -0.175 0.000 0.795 112 G HN 0.341 nan 8.290 nan 0.000 0.518 113 G N 0.931 109.653 108.800 -0.131 0.000 2.408 113 G HA2 0.098 4.058 3.960 0.000 0.000 0.217 113 G HA3 0.098 4.058 3.960 0.000 0.000 0.217 113 G C 1.709 176.586 174.900 -0.040 0.000 1.150 113 G CA 1.528 46.582 45.100 -0.076 0.000 0.776 113 G HN 0.643 nan 8.290 nan 0.000 0.542 114 L N -0.509 120.668 121.223 -0.076 0.000 2.131 114 L HA 0.089 4.429 4.340 0.000 0.000 0.210 114 L C 2.327 179.190 176.870 -0.011 0.000 1.092 114 L CA 1.261 56.057 54.840 -0.074 0.000 0.759 114 L CB -0.636 41.314 42.059 -0.180 0.000 0.903 114 L HN 0.500 nan 8.230 nan 0.000 0.435 115 W N -0.450 120.759 121.300 -0.152 0.000 2.388 115 W HA -0.183 4.478 4.660 0.000 0.000 0.294 115 W C 2.154 178.686 176.519 0.021 0.000 1.212 115 W CA 1.543 58.885 57.345 -0.005 0.000 1.271 115 W CB -0.061 29.365 29.460 -0.057 0.000 1.126 115 W HN 0.083 nan 8.180 nan 0.000 0.535 116 L N 0.153 121.484 121.223 0.179 0.000 2.093 116 L HA -0.223 4.117 4.340 0.000 0.000 0.208 116 L C 2.355 179.155 176.870 -0.117 0.000 1.085 116 L CA 1.324 56.138 54.840 -0.043 0.000 0.755 116 L CB -0.831 41.198 42.059 -0.050 0.000 0.904 116 L HN 0.037 nan 8.230 nan 0.000 0.435 117 I N -0.041 120.461 120.570 -0.113 0.000 2.142 117 I HA -0.291 3.880 4.170 0.000 0.000 0.240 117 I C 2.861 178.837 176.117 -0.234 0.000 1.078 117 I CA 1.257 62.421 61.300 -0.226 0.000 1.343 117 I CB -0.532 37.347 38.000 -0.202 0.000 1.046 117 I HN 0.188 nan 8.210 nan 0.000 0.405 118 A N 0.564 123.323 122.820 -0.102 0.000 1.883 118 A HA -0.232 4.088 4.320 0.000 0.000 0.217 118 A C 2.501 180.162 177.584 0.129 0.000 1.186 118 A CA 2.511 54.576 52.037 0.046 0.000 0.624 118 A CB -0.916 17.942 19.000 -0.237 0.000 0.822 118 A HN 0.449 nan 8.150 nan 0.000 0.444 119 S N -0.789 114.818 115.700 -0.156 0.000 2.356 119 S HA -0.175 4.296 4.470 0.000 0.000 0.223 119 S C 1.700 176.296 174.600 -0.007 0.000 1.032 119 S CA 1.453 59.553 58.200 -0.167 0.000 1.005 119 S CB -0.681 62.154 63.200 -0.609 0.000 0.867 119 S HN 0.632 nan 8.310 nan 0.000 0.449 120 F N 1.948 121.821 119.950 -0.128 0.000 2.120 120 F HA -0.168 4.359 4.527 0.001 0.000 0.300 120 F C 1.775 177.670 175.800 0.159 0.000 1.095 120 F CA 1.217 59.190 58.000 -0.046 0.000 1.249 120 F CB -0.395 38.497 39.000 -0.179 0.000 0.995 120 F HN 0.070 nan 8.300 nan 0.000 0.480 121 F N -0.024 119.939 119.950 0.021 0.000 2.146 121 F HA -0.184 4.344 4.527 0.000 0.000 0.298 121 F C 2.611 178.334 175.800 -0.128 0.000 1.096 121 F CA 1.502 59.481 58.000 -0.035 0.000 1.275 121 F CB -1.240 37.834 39.000 0.123 0.000 1.008 121 F HN 0.066 nan 8.300 nan 0.000 0.480 122 M N -1.414 118.187 119.600 0.002 0.000 2.117 122 M HA -0.244 4.236 4.480 0.000 0.000 0.262 122 M C 2.318 178.599 176.300 -0.031 0.000 1.065 122 M CA 1.598 56.698 55.300 -0.332 0.000 1.114 122 M CB -0.456 31.727 32.600 -0.695 0.000 1.361 122 M HN 0.139 nan 8.290 nan 0.000 0.408 123 F N 0.248 120.194 119.950 -0.007 0.000 2.065 123 F HA -0.260 4.267 4.527 0.001 0.000 0.298 123 F C 1.901 177.788 175.800 0.145 0.000 1.112 123 F CA 2.079 60.183 58.000 0.174 0.000 1.212 123 F CB -0.539 38.454 39.000 -0.012 0.000 0.975 123 F HN -0.104 nan 8.300 nan 0.000 0.476 124 V N 0.405 120.409 119.914 0.149 0.000 2.427 124 V HA -0.283 3.838 4.120 0.000 0.000 0.248 124 V C 2.667 178.799 176.094 0.062 0.000 1.051 124 V CA 1.560 63.917 62.300 0.094 0.000 1.048 124 V CB -1.563 30.255 31.823 -0.010 0.000 0.666 124 V HN 0.519 nan 8.190 nan 0.000 0.456 125 A N 0.019 122.833 122.820 -0.009 0.000 1.865 125 A HA -0.186 4.134 4.320 0.000 0.000 0.217 125 A C 2.409 179.952 177.584 -0.068 0.000 1.191 125 A CA 2.372 54.381 52.037 -0.047 0.000 0.623 125 A CB -0.792 18.112 19.000 -0.159 0.000 0.826 125 A HN 0.326 nan 8.150 nan 0.000 0.444 126 V N -2.422 117.337 119.914 -0.260 0.000 2.307 126 V HA -0.267 3.853 4.120 0.000 0.000 0.245 126 V C 2.272 178.212 176.094 -0.257 0.000 1.045 126 V CA 1.774 63.802 62.300 -0.452 0.000 1.024 126 V CB -0.998 30.122 31.823 -1.171 0.000 0.651 126 V HN 0.780 nan 8.190 nan 0.000 0.449 127 W N 0.842 122.041 121.300 -0.169 0.000 2.381 127 W HA -0.183 4.477 4.660 0.000 0.000 0.301 127 W C 2.956 179.547 176.519 0.119 0.000 1.205 127 W CA 1.528 58.838 57.345 -0.058 0.000 1.285 127 W CB -0.408 28.900 29.460 -0.254 0.000 1.133 127 W HN 0.351 nan 8.180 nan 0.000 0.521 128 S N -0.736 115.139 115.700 0.292 0.000 2.368 128 S HA -0.275 4.195 4.470 0.000 0.000 0.225 128 S C 1.661 176.357 174.600 0.160 0.000 1.030 128 S CA 1.053 59.376 58.200 0.204 0.000 0.999 128 S CB -1.394 61.902 63.200 0.159 0.000 0.844 128 S HN 0.494 nan 8.310 nan 0.000 0.459 129 W N 0.782 122.108 121.300 0.042 0.000 2.392 129 W HA -0.084 4.577 4.660 0.000 0.000 0.279 129 W C 1.836 178.383 176.519 0.046 0.000 1.225 129 W CA 0.945 58.283 57.345 -0.011 0.000 1.233 129 W CB -0.414 29.010 29.460 -0.060 0.000 1.122 129 W HN 0.501 nan 8.180 nan 0.000 0.561 130 W N 1.444 122.907 121.300 0.272 0.000 2.378 130 W HA -0.037 4.623 4.660 0.000 0.000 0.313 130 W C 2.534 179.098 176.519 0.074 0.000 1.197 130 W CA 3.296 60.829 57.345 0.313 0.000 1.304 130 W CB -0.992 28.573 29.460 0.175 0.000 1.148 130 W HN -0.125 nan 8.180 nan 0.000 0.494 131 G N 0.262 108.993 108.800 -0.116 0.000 2.462 131 G HA2 -0.327 3.633 3.960 0.000 0.000 0.220 131 G HA3 -0.327 3.633 3.960 0.000 0.000 0.220 131 G C 1.560 176.211 174.900 -0.414 0.000 1.121 131 G CA 1.098 45.988 45.100 -0.349 0.000 0.758 131 G HN 0.324 nan 8.290 nan 0.000 0.559 132 R N 0.487 120.734 120.500 -0.421 0.000 2.073 132 R HA -0.101 4.239 4.340 0.000 0.000 0.234 132 R C 2.943 178.876 176.300 -0.611 0.000 1.134 132 R CA 2.209 57.982 56.100 -0.544 0.000 0.952 132 R CB -0.699 29.144 30.300 -0.761 0.000 0.850 132 R HN 0.414 nan 8.270 nan 0.000 0.433 133 T N -1.832 112.309 114.554 -0.688 0.000 2.803 133 T HA -0.229 4.121 4.350 0.000 0.000 0.269 133 T C 1.801 176.187 174.700 -0.523 0.000 1.052 133 T CA 1.349 63.092 62.100 -0.595 0.000 1.136 133 T CB -0.603 67.934 68.868 -0.552 0.000 0.864 133 T HN 0.402 nan 8.240 nan 0.000 0.467 134 Y N 1.917 121.771 120.300 -0.743 0.000 2.153 134 Y HA 0.167 4.718 4.550 0.001 0.000 0.289 134 Y C 2.227 177.856 175.900 -0.452 0.000 1.127 134 Y CA 0.927 58.631 58.100 -0.660 0.000 1.131 134 Y CB -0.477 37.462 38.460 -0.868 0.000 0.995 134 Y HN 0.132 nan 8.280 nan 0.000 0.505 135 L N -0.449 120.705 121.223 -0.115 0.000 2.012 135 L HA -0.256 4.085 4.340 0.000 0.000 0.210 135 L C 2.521 179.225 176.870 -0.276 0.000 1.073 135 L CA 1.425 56.183 54.840 -0.136 0.000 0.748 135 L CB -0.531 41.412 42.059 -0.193 0.000 0.891 135 L HN 0.067 nan 8.230 nan 0.000 0.431 136 R N 0.151 120.425 120.500 -0.375 0.000 2.139 136 R HA -0.142 4.199 4.340 0.000 0.000 0.243 136 R C 2.242 178.352 176.300 -0.316 0.000 1.145 136 R CA 1.529 57.388 56.100 -0.402 0.000 0.976 136 R CB -0.895 29.153 30.300 -0.419 0.000 0.866 136 R HN 0.419 nan 8.270 nan 0.000 0.449 137 A N -0.327 122.296 122.820 -0.330 0.000 1.898 137 A HA -0.136 4.184 4.320 0.000 0.000 0.214 137 A C 2.070 179.495 177.584 -0.264 0.000 1.183 137 A CA 1.150 53.005 52.037 -0.302 0.000 0.622 137 A CB -0.435 18.339 19.000 -0.377 0.000 0.824 137 A HN 0.403 nan 8.150 nan 0.000 0.444 138 Q N -0.271 119.360 119.800 -0.282 0.000 2.096 138 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 138 Q C 1.969 177.891 176.000 -0.130 0.000 0.982 138 Q CA 1.622 57.315 55.803 -0.183 0.000 0.850 138 Q CB -0.331 28.354 28.738 -0.088 0.000 0.901 138 Q HN 0.582 nan 8.270 nan 0.000 0.422 139 A N -0.180 122.550 122.820 -0.150 0.000 2.248 139 A HA -0.001 4.319 4.320 0.000 0.000 0.210 139 A C 1.465 178.983 177.584 -0.110 0.000 1.174 139 A CA 0.635 52.597 52.037 -0.125 0.000 0.750 139 A CB -0.063 18.836 19.000 -0.169 0.000 0.780 139 A HN 0.447 nan 8.150 nan 0.000 0.478 140 L N -2.399 118.750 121.223 -0.123 0.000 2.858 140 L HA 0.302 4.642 4.340 0.000 0.000 0.251 140 L C 1.456 178.273 176.870 -0.088 0.000 1.149 140 L CA 0.485 55.264 54.840 -0.101 0.000 0.955 140 L CB 0.443 42.433 42.059 -0.115 0.000 1.289 140 L HN 0.468 nan 8.230 nan 0.000 0.542 141 G N 0.767 109.512 108.800 -0.092 0.000 2.136 141 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 141 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 141 G C 0.208 175.062 174.900 -0.078 0.000 0.989 141 G CA 0.131 45.188 45.100 -0.073 0.000 0.682 141 G HN 0.221 nan 8.290 nan 0.000 0.522 142 M N 0.568 120.104 119.600 -0.106 0.000 2.291 142 M HA 0.520 5.000 4.480 0.000 0.000 0.324 142 M C 1.435 177.684 176.300 -0.085 0.000 1.148 142 M CA 0.113 55.352 55.300 -0.102 0.000 1.104 142 M CB 0.676 33.198 32.600 -0.131 0.000 1.483 142 M HN 0.237 nan 8.290 nan 0.000 0.467 143 G N 0.719 109.512 108.800 -0.012 0.000 2.690 143 G HA2 0.075 4.036 3.960 0.000 0.000 0.239 143 G HA3 0.075 4.036 3.960 0.000 0.000 0.239 143 G C -0.045 174.912 174.900 0.095 0.000 1.233 143 G CA -0.359 44.830 45.100 0.147 0.000 0.847 143 G HN 0.697 nan 8.290 nan 0.000 0.588 144 K N -0.246 120.190 120.400 0.059 0.000 2.570 144 K HA 0.222 4.542 4.320 0.000 0.000 0.210 144 K C 1.312 177.891 176.600 -0.034 0.000 1.048 144 K CA -0.179 55.999 56.287 -0.181 0.000 1.167 144 K CB 0.101 32.382 32.500 -0.365 0.000 0.892 144 K HN 0.613 nan 8.250 nan 0.000 0.480 145 H N -0.779 118.289 119.070 -0.002 0.000 2.265 145 H HA -0.166 4.391 4.556 0.001 0.000 0.295 145 H C 1.690 177.017 175.328 -0.001 0.000 1.084 145 H CA 2.239 58.312 56.048 0.042 0.000 1.261 145 H CB -0.462 29.279 29.762 -0.035 0.000 1.360 145 H HN 0.087 nan 8.280 nan 0.000 0.487 146 T N 0.431 115.027 114.554 0.070 0.000 2.624 146 T HA -0.263 4.087 4.350 0.000 0.000 0.268 146 T C 2.340 177.039 174.700 -0.002 0.000 1.041 146 T CA 1.736 63.830 62.100 -0.011 0.000 1.159 146 T CB -0.712 68.093 68.868 -0.106 0.000 0.863 146 T HN 0.543 nan 8.240 nan 0.000 0.434 147 A N 0.273 123.000 122.820 -0.155 0.000 1.908 147 A HA -0.120 4.200 4.320 0.000 0.000 0.218 147 A C 2.133 179.847 177.584 0.217 0.000 1.181 147 A CA 1.616 53.566 52.037 -0.145 0.000 0.627 147 A CB -1.170 17.472 19.000 -0.596 0.000 0.818 147 A HN 0.750 nan 8.150 nan 0.000 0.445 148 W N -0.524 120.952 121.300 0.294 0.000 2.381 148 W HA 0.036 4.696 4.660 0.000 0.000 0.301 148 W C 2.787 179.368 176.519 0.103 0.000 1.205 148 W CA 0.716 58.172 57.345 0.185 0.000 1.285 148 W CB -0.170 29.292 29.460 0.003 0.000 1.133 148 W HN 0.381 nan 8.180 nan 0.000 0.521 149 A N 0.175 123.148 122.820 0.255 0.000 1.908 149 A HA -0.259 4.061 4.320 0.000 0.000 0.218 149 A C 1.788 179.523 177.584 0.251 0.000 1.181 149 A CA 1.521 53.648 52.037 0.150 0.000 0.627 149 A CB -1.225 17.831 19.000 0.093 0.000 0.818 149 A HN 0.338 nan 8.150 nan 0.000 0.445 150 F N 0.124 120.152 119.950 0.130 0.000 2.216 150 F HA -0.105 4.423 4.527 0.000 0.000 0.300 150 F C 1.765 177.642 175.800 0.129 0.000 1.085 150 F CA 1.156 59.242 58.000 0.143 0.000 1.326 150 F CB -0.548 38.588 39.000 0.227 0.000 1.027 150 F HN 0.199 nan 8.300 nan 0.000 0.497 151 L N -0.581 120.730 121.223 0.146 0.000 2.131 151 L HA -0.151 4.190 4.340 0.000 0.000 0.210 151 L C 2.552 179.402 176.870 -0.034 0.000 1.092 151 L CA 1.761 56.533 54.840 -0.113 0.000 0.759 151 L CB -1.226 40.886 42.059 0.089 0.000 0.903 151 L HN 0.118 nan 8.230 nan 0.000 0.435 152 S N -0.902 114.842 115.700 0.074 0.000 2.348 152 S HA -0.183 4.287 4.470 0.000 0.000 0.221 152 S C 2.117 176.821 174.600 0.173 0.000 1.033 152 S CA 1.216 59.496 58.200 0.134 0.000 1.010 152 S CB -0.451 62.820 63.200 0.118 0.000 0.891 152 S HN 0.675 nan 8.310 nan 0.000 0.442 153 A N 1.461 124.336 122.820 0.092 0.000 1.859 153 A HA -0.149 4.171 4.320 0.000 0.000 0.217 153 A C 2.069 179.645 177.584 -0.012 0.000 1.198 153 A CA 1.864 53.935 52.037 0.057 0.000 0.629 153 A CB -1.053 17.989 19.000 0.071 0.000 0.830 153 A HN 0.560 nan 8.150 nan 0.000 0.446 154 I N -1.394 119.031 120.570 -0.242 0.000 2.236 154 I HA -0.335 3.836 4.170 0.000 0.000 0.249 154 I C 2.447 178.649 176.117 0.142 0.000 1.102 154 I CA 1.739 62.883 61.300 -0.260 0.000 1.365 154 I CB -0.286 37.281 38.000 -0.723 0.000 1.051 154 I HN 0.771 nan 8.210 nan 0.000 0.420 155 W N 1.314 122.589 121.300 -0.042 0.000 2.315 155 W HA -0.329 4.331 4.660 0.000 0.000 0.323 155 W C 2.370 178.929 176.519 0.068 0.000 1.233 155 W CA 1.266 58.629 57.345 0.030 0.000 1.267 155 W CB -0.359 29.113 29.460 0.020 0.000 1.160 155 W HN 0.146 nan 8.180 nan 0.000 0.474 156 L N 0.969 122.160 121.223 -0.053 0.000 2.079 156 L HA -0.175 4.165 4.340 0.000 0.000 0.210 156 L C 2.221 179.044 176.870 -0.079 0.000 1.081 156 L CA 2.675 57.401 54.840 -0.190 0.000 0.752 156 L CB -1.576 40.477 42.059 -0.011 0.000 0.896 156 L HN 0.312 nan 8.230 nan 0.000 0.433 157 W N -0.663 120.545 121.300 -0.153 0.000 2.409 157 W HA -0.183 4.478 4.660 0.001 0.000 0.299 157 W C 2.222 178.698 176.519 -0.072 0.000 1.203 157 W CA 1.228 58.498 57.345 -0.126 0.000 1.298 157 W CB -0.220 29.133 29.460 -0.178 0.000 1.127 157 W HN 0.057 nan 8.180 nan 0.000 0.528 158 M N 0.551 120.035 119.600 -0.193 0.000 2.082 158 M HA -0.199 4.281 4.480 0.000 0.000 0.258 158 M C 1.926 178.134 176.300 -0.154 0.000 1.069 158 M CA 1.556 56.691 55.300 -0.275 0.000 1.102 158 M CB -1.650 31.003 32.600 0.088 0.000 1.336 158 M HN 0.017 nan 8.290 nan 0.000 0.404 159 V N 0.001 119.763 119.914 -0.254 0.000 2.358 159 V HA -0.238 3.882 4.120 0.000 0.000 0.246 159 V C 2.501 178.508 176.094 -0.144 0.000 1.047 159 V CA 1.215 63.344 62.300 -0.285 0.000 1.035 159 V CB -0.547 30.920 31.823 -0.592 0.000 0.658 159 V HN 0.385 nan 8.190 nan 0.000 0.452 160 L N 0.229 121.362 121.223 -0.150 0.000 1.994 160 L HA -0.065 4.275 4.340 0.000 0.000 0.208 160 L C 2.210 179.061 176.870 -0.033 0.000 1.071 160 L CA 1.930 56.721 54.840 -0.082 0.000 0.745 160 L CB -0.684 41.305 42.059 -0.116 0.000 0.892 160 L HN 0.487 nan 8.230 nan 0.000 0.431 161 G N -3.123 105.632 108.800 -0.074 0.000 3.277 161 G HA2 0.019 3.980 3.960 0.000 0.000 0.243 161 G HA3 0.019 3.980 3.960 0.000 0.000 0.243 161 G C 0.617 175.676 174.900 0.265 0.000 1.107 161 G CA -0.137 45.008 45.100 0.075 0.000 0.771 161 G HN 0.227 nan 8.290 nan 0.000 0.544 162 F N -0.259 119.697 119.950 0.011 0.000 1.964 162 F HA 0.369 4.896 4.527 0.000 0.000 0.248 162 F C 2.000 177.870 175.800 0.117 0.000 1.051 162 F CA 0.035 58.118 58.000 0.139 0.000 1.221 162 F CB -0.047 38.981 39.000 0.046 0.000 1.497 162 F HN -0.027 nan 8.300 nan 0.000 0.653 163 I N 0.758 121.397 120.570 0.114 0.000 2.252 163 I HA -0.197 3.973 4.170 0.000 0.000 0.245 163 I C 2.547 178.625 176.117 -0.065 0.000 1.102 163 I CA 1.381 62.681 61.300 0.001 0.000 1.385 163 I CB -0.485 37.572 38.000 0.095 0.000 1.064 163 I HN 0.163 nan 8.210 nan 0.000 0.414 164 R N 0.986 121.470 120.500 -0.026 0.000 2.057 164 R HA -0.088 4.253 4.340 0.000 0.000 0.229 164 R C -0.418 175.869 176.300 -0.023 0.000 1.136 164 R CA 1.389 57.491 56.100 0.003 0.000 0.952 164 R CB -1.101 29.241 30.300 0.070 0.000 0.848 164 R HN 0.205 nan 8.270 nan 0.000 0.430 165 P HA -0.171 nan 4.420 nan 0.000 0.216 165 P C 1.248 178.353 177.300 -0.326 0.000 1.150 165 P CA 1.441 64.490 63.100 -0.085 0.000 0.843 165 P CB -0.085 31.670 31.700 0.092 0.000 0.787 166 I N -1.407 118.922 120.570 -0.401 0.000 2.353 166 I HA -0.152 4.019 4.170 0.000 0.000 0.248 166 I C 2.257 178.202 176.117 -0.286 0.000 1.119 166 I CA 1.045 62.050 61.300 -0.492 0.000 1.417 166 I CB -0.395 37.288 38.000 -0.528 0.000 1.078 166 I HN -0.161 nan 8.210 nan 0.000 0.421 167 L N -0.345 120.770 121.223 -0.179 0.000 2.478 167 L HA -0.089 4.251 4.340 0.000 0.000 0.223 167 L C 2.135 178.951 176.870 -0.089 0.000 1.140 167 L CA 0.436 55.214 54.840 -0.102 0.000 0.842 167 L CB -0.203 41.828 42.059 -0.046 0.000 0.953 167 L HN 0.303 nan 8.230 nan 0.000 0.452 168 M N -1.267 118.269 119.600 -0.106 0.000 2.516 168 M HA 0.207 4.687 4.480 0.000 0.000 0.259 168 M C 1.590 177.819 176.300 -0.119 0.000 1.146 168 M CA 0.956 56.208 55.300 -0.080 0.000 1.122 168 M CB -0.071 32.504 32.600 -0.041 0.000 1.341 168 M HN 0.330 nan 8.290 nan 0.000 0.478 169 G N 1.347 110.034 108.800 -0.189 0.000 2.179 169 G HA2 -0.183 3.778 3.960 0.000 0.000 0.220 169 G HA3 -0.183 3.778 3.960 0.000 0.000 0.220 169 G C 0.107 174.837 174.900 -0.284 0.000 0.990 169 G CA 0.374 45.344 45.100 -0.217 0.000 0.646 169 G HN 0.654 nan 8.290 nan 0.000 0.517 170 S N -2.032 113.474 115.700 -0.323 0.000 2.543 170 S HA 0.501 4.972 4.470 0.000 0.000 0.274 170 S C 0.297 174.715 174.600 -0.303 0.000 1.149 170 S CA -0.112 57.883 58.200 -0.341 0.000 0.866 170 S CB 0.475 63.584 63.200 -0.151 0.000 1.111 170 S HN 0.430 nan 8.310 nan 0.000 0.457 171 W N 1.644 122.856 121.300 -0.146 0.000 2.465 171 W HA -0.040 4.621 4.660 0.000 0.000 0.268 171 W C 2.624 178.953 176.519 -0.316 0.000 1.242 171 W CA 0.772 57.976 57.345 -0.235 0.000 1.248 171 W CB -0.137 29.139 29.460 -0.307 0.000 1.118 171 W HN 0.933 nan 8.180 nan 0.000 0.587 172 S N -0.091 115.596 115.700 -0.021 0.000 2.469 172 S HA -0.177 4.293 4.470 0.000 0.000 0.238 172 S C 1.370 175.980 174.600 0.018 0.000 0.998 172 S CA 1.105 59.271 58.200 -0.057 0.000 0.957 172 S CB -0.279 62.916 63.200 -0.009 0.000 0.764 172 S HN 0.254 nan 8.310 nan 0.000 0.514 173 E N 1.387 121.625 120.200 0.063 0.000 2.502 173 E HA 0.340 4.690 4.350 0.000 0.000 0.194 173 E C 0.960 177.751 176.600 0.319 0.000 1.062 173 E CA 0.361 56.880 56.400 0.198 0.000 0.867 173 E CB 0.038 29.828 29.700 0.151 0.000 0.888 173 E HN 0.723 nan 8.360 nan 0.000 0.510 174 A N 0.646 123.548 122.820 0.136 0.000 2.249 174 A HA 0.356 4.676 4.320 0.000 0.000 0.281 174 A C 0.282 177.769 177.584 -0.163 0.000 1.127 174 A CA -0.465 51.619 52.037 0.078 0.000 0.833 174 A CB 0.685 19.765 19.000 0.133 0.000 1.140 174 A HN -0.030 nan 8.150 nan 0.000 0.502 175 V N 2.249 121.924 119.914 -0.399 0.000 2.498 175 V HA 0.321 4.441 4.120 0.000 0.000 0.279 175 V C -2.070 173.818 176.094 -0.343 0.000 1.048 175 V CA -1.148 60.660 62.300 -0.820 0.000 0.967 175 V CB 0.890 32.185 31.823 -0.880 0.000 0.988 175 V HN 0.767 nan 8.190 nan 0.000 0.473 176 P HA 0.238 nan 4.420 nan 0.000 0.275 176 P C -1.231 176.042 177.300 -0.045 0.000 1.228 176 P CA -0.365 62.710 63.100 -0.043 0.000 0.786 176 P CB 0.319 32.071 31.700 0.086 0.000 0.927 177 Y N 1.106 121.606 120.300 0.334 0.000 2.486 177 Y HA 0.561 5.111 4.550 0.000 0.000 0.348 177 Y C 1.443 177.524 175.900 0.301 0.000 1.000 177 Y CA 0.684 58.922 58.100 0.231 0.000 1.253 177 Y CB 0.220 38.757 38.460 0.129 0.000 1.140 177 Y HN 0.592 nan 8.280 nan 0.000 0.526 178 G N 2.373 111.386 108.800 0.356 0.000 2.404 178 G HA2 0.243 4.204 3.960 0.000 0.000 0.298 178 G HA3 0.243 4.204 3.960 0.000 0.000 0.298 178 G C -0.262 174.759 174.900 0.201 0.000 1.577 178 G CA -0.827 44.494 45.100 0.368 0.000 0.847 178 G HN 0.293 nan 8.290 nan 0.000 0.598 179 I N 0.606 121.233 120.570 0.095 0.000 2.141 179 I HA 0.058 4.228 4.170 0.000 0.000 0.236 179 I C 2.458 178.723 176.117 0.248 0.000 1.071 179 I CA 1.234 62.521 61.300 -0.021 0.000 1.345 179 I CB -0.859 36.834 38.000 -0.512 0.000 1.066 179 I HN 0.459 nan 8.210 nan 0.000 0.406 180 F N 1.676 121.613 119.950 -0.022 0.000 2.293 180 F HA -0.086 4.441 4.527 0.000 0.000 0.297 180 F C 2.967 178.807 175.800 0.067 0.000 1.089 180 F CA 1.027 59.002 58.000 -0.041 0.000 1.377 180 F CB -1.391 37.492 39.000 -0.195 0.000 1.051 180 F HN 0.174 nan 8.300 nan 0.000 0.511 181 S N -0.053 115.839 115.700 0.320 0.000 2.383 181 S HA -0.229 4.242 4.470 0.000 0.000 0.227 181 S C 2.122 176.910 174.600 0.313 0.000 1.026 181 S CA 1.522 59.891 58.200 0.281 0.000 0.981 181 S CB -1.096 62.259 63.200 0.259 0.000 0.818 181 S HN 0.622 nan 8.310 nan 0.000 0.472 182 H N 1.847 121.025 119.070 0.181 0.000 2.470 182 H HA 0.203 4.760 4.556 0.000 0.000 0.289 182 H C 1.972 177.441 175.328 0.235 0.000 1.033 182 H CA 0.948 57.092 56.048 0.161 0.000 1.331 182 H CB -0.632 29.174 29.762 0.074 0.000 1.414 182 H HN 0.415 nan 8.280 nan 0.000 0.545 183 L N 0.702 121.850 121.223 -0.125 0.000 2.017 183 L HA -0.169 4.171 4.340 0.000 0.000 0.208 183 L C 2.284 179.175 176.870 0.036 0.000 1.073 183 L CA 1.652 56.419 54.840 -0.122 0.000 0.745 183 L CB -0.398 41.638 42.059 -0.039 0.000 0.894 183 L HN 0.185 nan 8.230 nan 0.000 0.432 184 D N -0.778 119.686 120.400 0.106 0.000 2.097 184 D HA -0.242 4.399 4.640 0.000 0.000 0.195 184 D C 1.694 178.094 176.300 0.167 0.000 0.989 184 D CA 1.128 55.193 54.000 0.109 0.000 0.827 184 D CB -0.354 40.521 40.800 0.126 0.000 0.966 184 D HN 0.399 nan 8.370 nan 0.000 0.456 185 W N 1.656 122.989 121.300 0.055 0.000 2.325 185 W HA -0.244 4.417 4.660 0.000 0.000 0.299 185 W C 2.169 178.749 176.519 0.102 0.000 1.215 185 W CA 2.243 59.641 57.345 0.088 0.000 1.244 185 W CB -0.391 29.130 29.460 0.101 0.000 1.140 185 W HN -0.139 nan 8.180 nan 0.000 0.523 186 T N 0.148 114.920 114.554 0.363 0.000 2.701 186 T HA -0.271 4.079 4.350 0.000 0.000 0.263 186 T C 1.431 176.122 174.700 -0.015 0.000 1.040 186 T CA 1.770 63.962 62.100 0.152 0.000 1.147 186 T CB -0.710 68.258 68.868 0.167 0.000 0.865 186 T HN 0.334 nan 8.240 nan 0.000 0.426 187 N N 1.590 120.289 118.700 -0.002 0.000 2.104 187 N HA -0.120 4.620 4.740 0.000 0.000 0.190 187 N C 1.674 177.146 175.510 -0.063 0.000 1.024 187 N CA 1.744 54.769 53.050 -0.042 0.000 0.853 187 N CB -0.403 38.062 38.487 -0.037 0.000 1.008 187 N HN 0.479 nan 8.380 nan 0.000 0.424 188 N N -1.496 117.162 118.700 -0.069 0.000 2.216 188 N HA -0.162 4.579 4.740 0.000 0.000 0.183 188 N C 1.591 177.010 175.510 -0.153 0.000 1.017 188 N CA 0.503 53.491 53.050 -0.104 0.000 0.861 188 N CB -0.247 38.187 38.487 -0.089 0.000 0.986 188 N HN 0.272 nan 8.380 nan 0.000 0.428 189 F N 1.508 121.210 119.950 -0.413 0.000 2.161 189 F HA -0.176 4.351 4.527 0.000 0.000 0.300 189 F C 2.737 178.494 175.800 -0.072 0.000 1.089 189 F CA 1.518 59.278 58.000 -0.400 0.000 1.282 189 F CB -0.545 37.946 39.000 -0.849 0.000 1.010 189 F HN -0.013 nan 8.300 nan 0.000 0.485 190 S N 0.076 115.813 115.700 0.061 0.000 2.387 190 S HA -0.111 4.360 4.470 0.000 0.000 0.226 190 S C 2.136 176.716 174.600 -0.033 0.000 1.026 190 S CA 1.206 59.416 58.200 0.017 0.000 0.972 190 S CB -0.484 62.659 63.200 -0.096 0.000 0.814 190 S HN 0.455 nan 8.310 nan 0.000 0.477 191 L N 0.991 122.165 121.223 -0.081 0.000 2.083 191 L HA -0.045 4.295 4.340 0.000 0.000 0.209 191 L C 2.443 179.238 176.870 -0.124 0.000 1.083 191 L CA 1.019 55.804 54.840 -0.091 0.000 0.752 191 L CB -0.510 41.491 42.059 -0.097 0.000 0.899 191 L HN 0.251 nan 8.230 nan 0.000 0.433 192 V N -1.208 118.580 119.914 -0.210 0.000 2.667 192 V HA -0.232 3.888 4.120 0.000 0.000 0.252 192 V C 1.567 177.393 176.094 -0.445 0.000 1.065 192 V CA 1.478 63.563 62.300 -0.357 0.000 1.083 192 V CB -0.671 30.836 31.823 -0.527 0.000 0.692 192 V HN 0.473 nan 8.190 nan 0.000 0.468 193 H N -0.336 118.595 119.070 -0.232 0.000 2.529 193 H HA 0.431 4.987 4.556 0.000 0.000 0.277 193 H C 1.502 176.848 175.328 0.030 0.000 1.004 193 H CA 0.569 56.522 56.048 -0.158 0.000 1.167 193 H CB 0.313 29.969 29.762 -0.177 0.000 1.445 193 H HN 0.425 nan 8.280 nan 0.000 0.554 194 G N 1.659 110.525 108.800 0.110 0.000 2.203 194 G HA2 -0.315 3.645 3.960 0.000 0.000 0.231 194 G HA3 -0.315 3.645 3.960 0.000 0.000 0.231 194 G C -0.554 174.541 174.900 0.326 0.000 1.058 194 G CA -0.023 45.185 45.100 0.180 0.000 0.781 194 G HN 0.621 nan 8.290 nan 0.000 0.496 195 N N -2.220 116.606 118.700 0.209 0.000 3.118 195 N HA -0.136 4.605 4.740 0.000 0.000 0.273 195 N C 0.810 176.419 175.510 0.166 0.000 1.781 195 N CA 0.805 53.931 53.050 0.128 0.000 1.752 195 N CB -1.065 37.532 38.487 0.183 0.000 0.755 195 N HN 0.658 nan 8.380 nan 0.000 0.493 196 L N 3.784 124.975 121.223 -0.053 0.000 2.450 196 L HA 0.073 4.413 4.340 0.000 0.000 0.224 196 L C 1.779 178.576 176.870 -0.122 0.000 1.149 196 L CA 1.152 55.870 54.840 -0.203 0.000 0.816 196 L CB -0.570 41.180 42.059 -0.515 0.000 0.932 196 L HN 0.625 nan 8.230 nan 0.000 0.449 197 F N -1.889 117.951 119.950 -0.184 0.000 2.546 197 F HA -0.147 4.381 4.527 0.000 0.000 0.298 197 F C 1.663 177.350 175.800 -0.189 0.000 1.120 197 F CA 0.558 58.462 58.000 -0.160 0.000 1.456 197 F CB -0.745 38.088 39.000 -0.279 0.000 1.088 197 F HN 0.174 nan 8.300 nan 0.000 0.572 198 Y N -1.573 118.898 120.300 0.286 0.000 2.462 198 Y HA 0.118 4.669 4.550 0.000 0.000 0.261 198 Y C 1.094 177.074 175.900 0.133 0.000 1.146 198 Y CA -0.507 57.765 58.100 0.286 0.000 1.283 198 Y CB -0.499 38.219 38.460 0.430 0.000 1.090 198 Y HN -0.184 nan 8.280 nan 0.000 0.526 199 N N 3.135 121.750 118.700 -0.141 0.000 2.405 199 N HA 0.023 4.763 4.740 0.000 0.000 0.260 199 N C -1.926 173.321 175.510 -0.439 0.000 1.152 199 N CA -1.429 51.059 53.050 -0.937 0.000 0.948 199 N CB 1.201 38.886 38.487 -1.336 0.000 1.111 199 N HN 0.062 nan 8.380 nan 0.000 0.485 200 P HA -0.037 nan 4.420 nan 0.000 0.229 200 P C 1.105 178.151 177.300 -0.422 0.000 1.160 200 P CA 0.693 63.600 63.100 -0.321 0.000 0.777 200 P CB 0.081 31.616 31.700 -0.275 0.000 0.814 201 F N -0.206 119.631 119.950 -0.188 0.000 2.146 201 F HA -0.128 4.400 4.527 0.000 0.000 0.298 201 F C 2.865 178.630 175.800 -0.058 0.000 1.096 201 F CA 1.190 59.138 58.000 -0.087 0.000 1.275 201 F CB -1.601 37.347 39.000 -0.087 0.000 1.008 201 F HN 0.102 nan 8.300 nan 0.000 0.480 202 H N -0.116 118.930 119.070 -0.040 0.000 2.353 202 H HA -0.146 4.410 4.556 0.000 0.000 0.298 202 H C 2.358 177.651 175.328 -0.059 0.000 1.103 202 H CA 1.543 57.566 56.048 -0.041 0.000 1.293 202 H CB -0.434 29.284 29.762 -0.075 0.000 1.372 202 H HN 0.348 nan 8.280 nan 0.000 0.501 203 G N 0.841 109.578 108.800 -0.106 0.000 2.403 203 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 203 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 203 G C 1.742 176.484 174.900 -0.263 0.000 1.154 203 G CA 0.297 45.274 45.100 -0.204 0.000 0.784 203 G HN 0.253 nan 8.290 nan 0.000 0.538 204 L N 1.116 122.223 121.223 -0.193 0.000 2.027 204 L HA 0.044 4.384 4.340 0.000 0.000 0.206 204 L C 2.996 179.716 176.870 -0.250 0.000 1.074 204 L CA 1.848 56.554 54.840 -0.224 0.000 0.745 204 L CB -1.049 41.013 42.059 0.005 0.000 0.898 204 L HN 0.272 nan 8.230 nan 0.000 0.433 205 S N -0.747 114.928 115.700 -0.041 0.000 2.383 205 S HA -0.168 4.303 4.470 0.000 0.000 0.229 205 S C 2.070 176.587 174.600 -0.139 0.000 1.030 205 S CA 1.329 59.557 58.200 0.046 0.000 1.002 205 S CB -0.190 63.031 63.200 0.034 0.000 0.829 205 S HN 0.382 nan 8.310 nan 0.000 0.467 206 I N 1.201 121.549 120.570 -0.370 0.000 2.315 206 I HA -0.131 4.039 4.170 0.000 0.000 0.248 206 I C 2.651 178.389 176.117 -0.633 0.000 1.117 206 I CA 0.956 61.903 61.300 -0.588 0.000 1.404 206 I CB -0.428 37.131 38.000 -0.736 0.000 1.071 206 I HN 0.347 nan 8.210 nan 0.000 0.419 207 A N 0.773 123.292 122.820 -0.502 0.000 1.908 207 A HA -0.218 4.102 4.320 0.000 0.000 0.218 207 A C 1.990 179.409 177.584 -0.276 0.000 1.181 207 A CA 1.712 53.498 52.037 -0.418 0.000 0.627 207 A CB -0.882 17.773 19.000 -0.575 0.000 0.818 207 A HN 0.357 nan 8.150 nan 0.000 0.445 208 F N -1.092 118.854 119.950 -0.007 0.000 2.325 208 F HA 0.035 4.562 4.527 0.000 0.000 0.299 208 F C 1.917 177.764 175.800 0.078 0.000 1.090 208 F CA 0.630 58.668 58.000 0.063 0.000 1.392 208 F CB -0.645 38.404 39.000 0.082 0.000 1.053 208 F HN 0.215 nan 8.300 nan 0.000 0.521 209 L N -1.113 120.208 121.223 0.164 0.000 2.023 209 L HA -0.184 4.156 4.340 0.000 0.000 0.205 209 L C 2.315 179.342 176.870 0.261 0.000 1.073 209 L CA 1.727 56.665 54.840 0.163 0.000 0.745 209 L CB -1.010 41.082 42.059 0.055 0.000 0.900 209 L HN 0.001 nan 8.230 nan 0.000 0.435 210 Y N 0.275 120.614 120.300 0.065 0.000 2.151 210 Y HA -0.152 4.398 4.550 0.000 0.000 0.284 210 Y C 2.528 178.471 175.900 0.072 0.000 1.166 210 Y CA 0.975 59.104 58.100 0.048 0.000 1.163 210 Y CB -1.581 36.880 38.460 0.002 0.000 0.974 210 Y HN 0.289 nan 8.280 nan 0.000 0.511 211 G N -1.466 107.494 108.800 0.266 0.000 2.408 211 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 211 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 211 G C 2.022 177.045 174.900 0.204 0.000 1.150 211 G CA 1.047 46.274 45.100 0.211 0.000 0.776 211 G HN 0.371 nan 8.290 nan 0.000 0.542 212 S N 0.918 116.757 115.700 0.232 0.000 2.370 212 S HA -0.045 4.426 4.470 0.000 0.000 0.226 212 S C 2.779 177.518 174.600 0.231 0.000 1.033 212 S CA 1.269 59.601 58.200 0.219 0.000 1.011 212 S CB -0.335 63.000 63.200 0.224 0.000 0.852 212 S HN 0.580 nan 8.310 nan 0.000 0.457 213 A N 1.407 124.355 122.820 0.213 0.000 1.873 213 A HA -0.029 4.291 4.320 0.000 0.000 0.215 213 A C 2.098 179.777 177.584 0.160 0.000 1.186 213 A CA 1.380 53.527 52.037 0.184 0.000 0.616 213 A CB -0.775 18.311 19.000 0.144 0.000 0.823 213 A HN 0.430 nan 8.150 nan 0.000 0.442 214 L N -0.702 120.602 121.223 0.134 0.000 2.012 214 L HA -0.148 4.192 4.340 0.000 0.000 0.210 214 L C 2.207 179.131 176.870 0.090 0.000 1.073 214 L CA 2.274 57.172 54.840 0.096 0.000 0.748 214 L CB -0.802 41.303 42.059 0.078 0.000 0.891 214 L HN 0.335 nan 8.230 nan 0.000 0.431 215 L N -1.764 119.517 121.223 0.097 0.000 2.023 215 L HA -0.096 4.244 4.340 0.000 0.000 0.205 215 L C 2.262 179.234 176.870 0.170 0.000 1.073 215 L CA 1.550 56.420 54.840 0.051 0.000 0.745 215 L CB -0.933 41.139 42.059 0.022 0.000 0.900 215 L HN 0.259 nan 8.230 nan 0.000 0.435 216 F N 0.347 120.342 119.950 0.075 0.000 2.269 216 F HA -0.080 4.447 4.527 0.000 0.000 0.301 216 F C 2.332 178.175 175.800 0.071 0.000 1.082 216 F CA 0.649 58.706 58.000 0.095 0.000 1.360 216 F CB -0.935 38.121 39.000 0.094 0.000 1.041 216 F HN 0.204 nan 8.300 nan 0.000 0.512 217 A N -0.162 122.822 122.820 0.273 0.000 1.873 217 A HA -0.207 4.114 4.320 0.000 0.000 0.215 217 A C 2.354 180.041 177.584 0.172 0.000 1.186 217 A CA 1.745 53.874 52.037 0.155 0.000 0.616 217 A CB -0.646 18.419 19.000 0.109 0.000 0.823 217 A HN 0.367 nan 8.150 nan 0.000 0.442 218 M N -1.940 117.766 119.600 0.177 0.000 2.067 218 M HA -0.149 4.332 4.480 0.000 0.000 0.260 218 M C 2.347 178.791 176.300 0.239 0.000 1.069 218 M CA 2.022 57.445 55.300 0.205 0.000 1.117 218 M CB -0.525 32.044 32.600 -0.052 0.000 1.334 218 M HN 0.670 nan 8.290 nan 0.000 0.407 219 H N 0.113 119.229 119.070 0.076 0.000 2.293 219 H HA -0.070 4.486 4.556 0.000 0.000 0.300 219 H C 1.951 177.364 175.328 0.142 0.000 1.082 219 H CA 2.103 58.188 56.048 0.062 0.000 1.308 219 H CB -0.783 28.958 29.762 -0.034 0.000 1.375 219 H HN 0.329 nan 8.280 nan 0.000 0.495 220 G N -0.042 108.832 108.800 0.124 0.000 2.459 220 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 220 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 220 G C 1.942 176.803 174.900 -0.065 0.000 1.183 220 G CA 1.470 46.561 45.100 -0.015 0.000 0.776 220 G HN 0.629 nan 8.290 nan 0.000 0.552 221 A N -0.105 122.708 122.820 -0.011 0.000 2.019 221 A HA 0.040 4.360 4.320 0.000 0.000 0.219 221 A C 2.505 180.040 177.584 -0.083 0.000 1.164 221 A CA 2.382 54.386 52.037 -0.055 0.000 0.644 221 A CB -0.681 18.303 19.000 -0.027 0.000 0.805 221 A HN 0.338 nan 8.150 nan 0.000 0.449 222 T N 0.417 114.964 114.554 -0.012 0.000 2.698 222 T HA -0.061 4.289 4.350 0.000 0.000 0.260 222 T C 1.792 176.464 174.700 -0.046 0.000 1.044 222 T CA 1.274 63.364 62.100 -0.016 0.000 1.149 222 T CB -0.263 68.734 68.868 0.214 0.000 0.864 222 T HN 0.276 nan 8.240 nan 0.000 0.419 223 I N 1.463 121.995 120.570 -0.064 0.000 2.194 223 I HA -0.107 4.063 4.170 0.000 0.000 0.246 223 I C 2.336 178.402 176.117 -0.085 0.000 1.093 223 I CA 1.250 62.506 61.300 -0.074 0.000 1.355 223 I CB -1.322 36.578 38.000 -0.166 0.000 1.046 223 I HN 0.265 nan 8.210 nan 0.000 0.413 224 L N 0.330 121.480 121.223 -0.120 0.000 2.093 224 L HA -0.156 4.185 4.340 0.000 0.000 0.208 224 L C 2.689 179.471 176.870 -0.146 0.000 1.085 224 L CA 1.225 55.978 54.840 -0.145 0.000 0.755 224 L CB -0.642 41.315 42.059 -0.170 0.000 0.904 224 L HN 0.181 nan 8.230 nan 0.000 0.435 225 A N -0.128 122.608 122.820 -0.139 0.000 2.019 225 A HA -0.106 4.215 4.320 0.000 0.000 0.219 225 A C 1.841 179.374 177.584 -0.085 0.000 1.164 225 A CA 1.736 53.685 52.037 -0.146 0.000 0.644 225 A CB -0.462 18.413 19.000 -0.209 0.000 0.805 225 A HN 0.365 nan 8.150 nan 0.000 0.449 226 V N -2.432 117.467 119.914 -0.025 0.000 3.276 226 V HA 0.151 4.271 4.120 0.000 0.000 0.319 226 V C 1.467 177.585 176.094 0.040 0.000 1.427 226 V CA 0.784 63.154 62.300 0.116 0.000 1.102 226 V CB -0.605 31.365 31.823 0.245 0.000 1.020 226 V HN 0.497 nan 8.190 nan 0.000 0.456 227 S N 2.169 117.826 115.700 -0.070 0.000 2.447 227 S HA -0.194 4.276 4.470 0.000 0.000 0.233 227 S C 1.904 176.417 174.600 -0.145 0.000 1.006 227 S CA 1.050 59.207 58.200 -0.072 0.000 0.957 227 S CB -0.729 62.420 63.200 -0.085 0.000 0.773 227 S HN 0.855 nan 8.310 nan 0.000 0.507 228 R N 0.333 120.646 120.500 -0.312 0.000 2.397 228 R HA 0.004 4.344 4.340 0.000 0.000 0.213 228 R C -0.007 175.897 176.300 -0.660 0.000 1.102 228 R CA 1.005 56.806 56.100 -0.498 0.000 1.040 228 R CB -0.765 29.122 30.300 -0.689 0.000 0.844 228 R HN 0.560 nan 8.270 nan 0.000 0.478 229 F N -0.237 119.709 119.950 -0.006 0.000 2.815 229 F HA 0.424 4.952 4.527 0.000 0.000 0.323 229 F C 0.954 176.755 175.800 0.000 0.000 1.151 229 F CA -0.490 57.508 58.000 -0.002 0.000 1.191 229 F CB 1.124 40.120 39.000 -0.006 0.000 1.069 229 F HN 0.139 nan 8.300 nan 0.000 0.514 230 G N 0.836 109.695 108.800 0.100 0.000 2.256 230 G HA2 -0.234 3.726 3.960 0.000 0.000 0.272 230 G HA3 -0.234 3.726 3.960 0.000 0.000 0.272 230 G C 1.296 176.242 174.900 0.076 0.000 1.076 230 G CA 0.211 45.352 45.100 0.067 0.000 0.882 230 G HN 0.725 nan 8.290 nan 0.000 0.497 231 G N 0.979 109.829 108.800 0.083 0.000 2.440 231 G HA2 -0.139 3.821 3.960 0.000 0.000 0.218 231 G HA3 -0.139 3.821 3.960 0.000 0.000 0.218 231 G C 1.528 176.464 174.900 0.059 0.000 1.154 231 G CA 1.451 46.601 45.100 0.084 0.000 0.767 231 G HN 0.903 nan 8.290 nan 0.000 0.552 232 E N 1.075 121.292 120.200 0.028 0.000 2.331 232 E HA -0.149 4.201 4.350 0.000 0.000 0.199 232 E C 0.998 177.616 176.600 0.029 0.000 1.008 232 E CA 0.377 56.789 56.400 0.019 0.000 0.843 232 E CB -0.284 29.409 29.700 -0.012 0.000 0.761 232 E HN 0.344 nan 8.360 nan 0.000 0.507 233 R N 1.541 122.060 120.500 0.032 0.000 4.138 233 R HA 0.130 4.471 4.340 0.000 0.000 0.206 233 R C 0.851 177.169 176.300 0.030 0.000 1.667 233 R CA -0.039 56.075 56.100 0.023 0.000 1.481 233 R CB 0.090 30.403 30.300 0.021 0.000 1.388 233 R HN 0.273 nan 8.270 nan 0.000 0.776 234 E N 0.686 120.906 120.200 0.034 0.000 2.150 234 E HA -0.178 4.172 4.350 0.000 0.000 0.193 234 E C 1.335 177.941 176.600 0.011 0.000 0.985 234 E CA 0.922 57.353 56.400 0.052 0.000 0.814 234 E CB 0.081 29.831 29.700 0.083 0.000 0.752 234 E HN 0.475 nan 8.360 nan 0.000 0.466 235 L N 0.745 121.956 121.223 -0.021 0.000 2.027 235 L HA -0.174 4.166 4.340 0.000 0.000 0.206 235 L C 2.564 179.427 176.870 -0.012 0.000 1.074 235 L CA 1.069 55.889 54.840 -0.034 0.000 0.745 235 L CB -0.211 41.818 42.059 -0.049 0.000 0.898 235 L HN 0.063 nan 8.230 nan 0.000 0.433 236 E N -0.248 119.951 120.200 -0.003 0.000 2.150 236 E HA -0.192 4.159 4.350 0.000 0.000 0.193 236 E C 2.252 178.860 176.600 0.014 0.000 0.985 236 E CA 0.978 57.380 56.400 0.004 0.000 0.814 236 E CB 0.051 29.756 29.700 0.007 0.000 0.752 236 E HN 0.292 nan 8.360 nan 0.000 0.466 237 Q N -0.238 119.576 119.800 0.024 0.000 2.167 237 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 237 Q C 2.324 178.342 176.000 0.031 0.000 0.970 237 Q CA 0.961 56.784 55.803 0.034 0.000 0.855 237 Q CB -0.045 28.725 28.738 0.053 0.000 0.911 237 Q HN 0.437 nan 8.270 nan 0.000 0.438 238 I N 0.297 120.884 120.570 0.028 0.000 2.252 238 I HA -0.214 3.957 4.170 0.000 0.000 0.245 238 I C 2.182 178.308 176.117 0.015 0.000 1.102 238 I CA 1.010 62.325 61.300 0.025 0.000 1.385 238 I CB -0.269 37.739 38.000 0.013 0.000 1.064 238 I HN 0.037 nan 8.210 nan 0.000 0.414 239 A N -0.911 121.913 122.820 0.008 0.000 2.119 239 A HA -0.111 4.209 4.320 0.000 0.000 0.216 239 A C 0.437 178.025 177.584 0.007 0.000 1.152 239 A CA 1.136 53.176 52.037 0.004 0.000 0.708 239 A CB -0.075 18.925 19.000 -0.001 0.000 0.805 239 A HN 0.417 nan 8.150 nan 0.000 0.460 240 D N -1.388 119.019 120.400 0.011 0.000 2.362 240 D HA 0.110 4.750 4.640 0.000 0.000 0.228 240 D C -0.589 175.718 176.300 0.012 0.000 1.326 240 D CA -0.353 53.653 54.000 0.010 0.000 0.927 240 D CB 0.221 41.027 40.800 0.009 0.000 1.501 240 D HN 0.212 nan 8.370 nan 0.000 0.519 241 R N 1.743 122.250 120.500 0.012 0.000 2.486 241 R HA 0.397 4.738 4.340 0.000 0.000 0.303 241 R C 0.441 176.742 176.300 0.001 0.000 0.958 241 R CA 0.511 56.617 56.100 0.010 0.000 1.077 241 R CB 0.278 30.582 30.300 0.007 0.000 0.921 241 R HN 0.401 nan 8.270 nan 0.000 0.406 242 G N 0.800 109.600 108.800 0.001 0.000 2.552 242 G HA2 0.049 4.010 3.960 0.000 0.000 0.318 242 G HA3 0.049 4.010 3.960 0.000 0.000 0.318 242 G C 0.627 175.494 174.900 -0.054 0.000 1.240 242 G CA -0.308 44.786 45.100 -0.011 0.000 1.002 242 G HN 0.607 nan 8.290 nan 0.000 0.493 243 T N -0.676 113.815 114.554 -0.106 0.000 2.881 243 T HA -0.056 4.294 4.350 0.000 0.000 0.270 243 T C 2.537 177.071 174.700 -0.277 0.000 1.068 243 T CA 2.275 64.237 62.100 -0.229 0.000 1.131 243 T CB -0.524 68.122 68.868 -0.371 0.000 0.871 243 T HN 0.668 nan 8.240 nan 0.000 0.479 244 A N 1.487 124.217 122.820 -0.151 0.000 1.859 244 A HA 0.114 4.435 4.320 0.000 0.000 0.217 244 A C 2.819 180.396 177.584 -0.011 0.000 1.198 244 A CA 2.320 54.352 52.037 -0.009 0.000 0.629 244 A CB -1.610 17.469 19.000 0.132 0.000 0.830 244 A HN 0.730 nan 8.150 nan 0.000 0.446 245 A N -0.603 122.220 122.820 0.004 0.000 1.986 245 A HA -0.219 4.101 4.320 0.000 0.000 0.220 245 A C 1.945 179.520 177.584 -0.016 0.000 1.171 245 A CA 1.867 53.916 52.037 0.019 0.000 0.640 245 A CB -0.552 18.463 19.000 0.025 0.000 0.811 245 A HN 0.700 nan 8.150 nan 0.000 0.451 246 E N -0.722 119.438 120.200 -0.067 0.000 2.046 246 E HA -0.131 4.220 4.350 0.000 0.000 0.190 246 E C 2.355 178.868 176.600 -0.144 0.000 0.982 246 E CA 0.871 57.211 56.400 -0.099 0.000 0.800 246 E CB -0.174 29.456 29.700 -0.116 0.000 0.756 246 E HN 0.559 nan 8.360 nan 0.000 0.449 247 R N 0.686 121.080 120.500 -0.178 0.000 2.096 247 R HA -0.080 4.260 4.340 0.000 0.000 0.235 247 R C 2.364 178.600 176.300 -0.108 0.000 1.127 247 R CA 0.991 56.976 56.100 -0.192 0.000 0.968 247 R CB -0.286 29.882 30.300 -0.220 0.000 0.861 247 R HN 0.090 nan 8.270 nan 0.000 0.440 248 A N 1.509 124.310 122.820 -0.030 0.000 1.845 248 A HA -0.150 4.170 4.320 0.000 0.000 0.215 248 A C 2.418 180.091 177.584 0.149 0.000 1.195 248 A CA 1.805 53.884 52.037 0.071 0.000 0.616 248 A CB -0.842 18.224 19.000 0.109 0.000 0.832 248 A HN 0.386 nan 8.150 nan 0.000 0.443 249 A N -0.475 122.387 122.820 0.070 0.000 1.883 249 A HA -0.064 4.257 4.320 0.000 0.000 0.217 249 A C 2.226 179.790 177.584 -0.034 0.000 1.186 249 A CA 1.608 53.681 52.037 0.059 0.000 0.624 249 A CB -0.643 18.361 19.000 0.007 0.000 0.822 249 A HN 0.480 nan 8.150 nan 0.000 0.444 250 L N -1.995 119.102 121.223 -0.210 0.000 2.056 250 L HA -0.132 4.208 4.340 0.000 0.000 0.207 250 L C 2.502 178.981 176.870 -0.653 0.000 1.078 250 L CA 1.613 56.112 54.840 -0.569 0.000 0.749 250 L CB -0.627 40.927 42.059 -0.842 0.000 0.901 250 L HN 0.550 nan 8.230 nan 0.000 0.433 251 F N -0.070 119.556 119.950 -0.541 0.000 2.115 251 F HA -0.292 4.235 4.527 0.000 0.000 0.300 251 F C 1.950 177.518 175.800 -0.388 0.000 1.092 251 F CA 1.700 59.411 58.000 -0.482 0.000 1.245 251 F CB -0.427 38.257 39.000 -0.526 0.000 0.995 251 F HN 0.003 nan 8.300 nan 0.000 0.481 252 W N 0.301 121.527 121.300 -0.123 0.000 2.453 252 W HA 0.038 4.698 4.660 0.001 0.000 0.289 252 W C 2.804 179.181 176.519 -0.236 0.000 1.215 252 W CA 0.854 58.086 57.345 -0.187 0.000 1.297 252 W CB -0.392 29.023 29.460 -0.076 0.000 1.113 252 W HN -0.128 nan 8.180 nan 0.000 0.551 253 R N -0.246 120.264 120.500 0.017 0.000 2.073 253 R HA -0.194 4.147 4.340 0.000 0.000 0.234 253 R C 1.894 178.302 176.300 0.180 0.000 1.134 253 R CA 2.076 58.217 56.100 0.068 0.000 0.952 253 R CB -0.691 29.638 30.300 0.048 0.000 0.850 253 R HN 0.102 nan 8.270 nan 0.000 0.433 254 W N 0.337 121.566 121.300 -0.119 0.000 2.425 254 W HA 0.011 4.671 4.660 0.000 0.000 0.277 254 W C 2.073 178.468 176.519 -0.207 0.000 1.231 254 W CA 0.987 58.240 57.345 -0.153 0.000 1.248 254 W CB -0.938 28.410 29.460 -0.187 0.000 1.117 254 W HN 0.145 nan 8.180 nan 0.000 0.568 255 T N 0.481 114.967 114.554 -0.113 0.000 2.735 255 T HA -0.104 4.246 4.350 0.000 0.000 0.256 255 T C 1.724 176.440 174.700 0.026 0.000 1.042 255 T CA 1.817 63.822 62.100 -0.158 0.000 1.147 255 T CB -0.280 68.335 68.868 -0.421 0.000 0.865 255 T HN 0.200 nan 8.240 nan 0.000 0.421 256 M N -0.928 118.736 119.600 0.108 0.000 2.300 256 M HA 0.550 5.030 4.480 0.000 0.000 0.313 256 M C 1.337 177.799 176.300 0.271 0.000 0.988 256 M CA 0.543 55.953 55.300 0.184 0.000 1.012 256 M CB 1.194 33.929 32.600 0.225 0.000 1.586 256 M HN 0.377 nan 8.290 nan 0.000 0.562 257 G N 2.046 110.988 108.800 0.237 0.000 2.232 257 G HA2 -0.226 3.734 3.960 0.000 0.000 0.226 257 G HA3 -0.226 3.734 3.960 0.000 0.000 0.226 257 G C -0.176 174.946 174.900 0.369 0.000 0.996 257 G CA 0.252 45.514 45.100 0.270 0.000 0.626 257 G HN 0.741 nan 8.290 nan 0.000 0.509 258 F N 0.624 120.616 119.950 0.069 0.000 2.824 258 F HA 0.837 5.364 4.527 0.001 0.000 0.330 258 F C -0.660 175.176 175.800 0.061 0.000 1.175 258 F CA -1.510 56.528 58.000 0.063 0.000 0.974 258 F CB 0.789 39.819 39.000 0.049 0.000 1.430 258 F HN 0.542 nan 8.300 nan 0.000 0.507 259 N N 0.449 119.033 118.700 -0.193 0.000 3.185 259 N HA 0.566 5.306 4.740 0.000 0.000 0.238 259 N C -2.066 173.401 175.510 -0.071 0.000 1.451 259 N CA -0.603 52.305 53.050 -0.237 0.000 0.888 259 N CB 1.734 40.191 38.487 -0.050 0.000 1.413 259 N HN 1.102 nan 8.380 nan 0.000 0.511 260 A N 0.146 122.914 122.820 -0.087 0.000 2.256 260 A HA 0.753 5.074 4.320 0.000 0.000 0.318 260 A C 0.442 178.059 177.584 0.056 0.000 1.103 260 A CA -0.182 51.877 52.037 0.037 0.000 0.860 260 A CB 0.581 19.572 19.000 -0.015 0.000 1.182 260 A HN 0.813 nan 8.150 nan 0.000 0.501 261 T N -1.830 112.774 114.554 0.084 0.000 2.936 261 T HA 0.425 4.775 4.350 0.000 0.000 0.282 261 T C 1.009 175.755 174.700 0.077 0.000 1.003 261 T CA -0.134 62.009 62.100 0.071 0.000 1.005 261 T CB 0.792 69.702 68.868 0.070 0.000 1.097 261 T HN 0.450 nan 8.240 nan 0.000 0.532 262 M N 0.266 119.919 119.600 0.089 0.000 2.117 262 M HA -0.011 4.469 4.480 0.000 0.000 0.262 262 M C 2.310 178.733 176.300 0.206 0.000 1.065 262 M CA 1.726 57.107 55.300 0.136 0.000 1.114 262 M CB -0.658 32.021 32.600 0.133 0.000 1.361 262 M HN 0.906 nan 8.290 nan 0.000 0.408 263 E N -1.041 119.241 120.200 0.138 0.000 2.072 263 E HA -0.147 4.203 4.350 0.000 0.000 0.191 263 E C 1.940 178.621 176.600 0.135 0.000 0.985 263 E CA 1.208 57.687 56.400 0.130 0.000 0.801 263 E CB -0.422 29.314 29.700 0.061 0.000 0.750 263 E HN 0.642 nan 8.360 nan 0.000 0.452 264 G N 1.834 110.697 108.800 0.105 0.000 2.491 264 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 264 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 264 G C 1.529 176.520 174.900 0.151 0.000 1.180 264 G CA 0.943 46.109 45.100 0.109 0.000 0.774 264 G HN 0.324 nan 8.290 nan 0.000 0.562 265 I N 1.140 121.754 120.570 0.073 0.000 2.248 265 I HA -0.192 3.978 4.170 0.000 0.000 0.248 265 I C 2.311 178.287 176.117 -0.235 0.000 1.107 265 I CA 1.270 62.512 61.300 -0.096 0.000 1.373 265 I CB -0.769 36.999 38.000 -0.387 0.000 1.055 265 I HN 0.344 nan 8.210 nan 0.000 0.418 266 H N -0.591 118.420 119.070 -0.099 0.000 2.529 266 H HA 0.112 4.668 4.556 0.000 0.000 0.277 266 H C 2.171 177.479 175.328 -0.033 0.000 0.999 266 H CA 0.700 56.677 56.048 -0.119 0.000 1.256 266 H CB 0.027 29.726 29.762 -0.106 0.000 1.402 266 H HN 0.297 nan 8.280 nan 0.000 0.566 267 R N -0.657 119.904 120.500 0.101 0.000 2.093 267 R HA -0.102 4.238 4.340 0.000 0.000 0.224 267 R C 1.412 177.790 176.300 0.129 0.000 1.101 267 R CA 0.975 57.132 56.100 0.094 0.000 0.979 267 R CB -0.267 30.059 30.300 0.042 0.000 0.877 267 R HN 0.389 nan 8.270 nan 0.000 0.441 268 W N 1.526 122.851 121.300 0.042 0.000 2.335 268 W HA -0.220 4.441 4.660 0.000 0.000 0.311 268 W C 2.622 179.153 176.519 0.019 0.000 1.213 268 W CA 1.490 58.850 57.345 0.026 0.000 1.274 268 W CB -0.388 29.031 29.460 -0.068 0.000 1.148 268 W HN 0.170 nan 8.180 nan 0.000 0.498 269 A N 0.384 123.299 122.820 0.160 0.000 1.842 269 A HA -0.276 4.044 4.320 0.000 0.000 0.217 269 A C 1.956 179.561 177.584 0.035 0.000 1.206 269 A CA 1.953 53.994 52.037 0.008 0.000 0.630 269 A CB -1.310 17.599 19.000 -0.152 0.000 0.839 269 A HN 0.348 nan 8.150 nan 0.000 0.447 270 I N -2.191 118.382 120.570 0.005 0.000 2.335 270 I HA -0.277 3.894 4.170 0.000 0.000 0.251 270 I C 2.227 178.291 176.117 -0.088 0.000 1.129 270 I CA 1.564 62.820 61.300 -0.074 0.000 1.402 270 I CB -0.126 37.776 38.000 -0.163 0.000 1.069 270 I HN 0.648 nan 8.210 nan 0.000 0.424 271 W N -0.188 121.098 121.300 -0.023 0.000 2.494 271 W HA -0.153 4.507 4.660 0.000 0.000 0.286 271 W C 2.439 178.896 176.519 -0.104 0.000 1.218 271 W CA 0.474 57.773 57.345 -0.077 0.000 1.313 271 W CB -0.182 29.205 29.460 -0.121 0.000 1.105 271 W HN 0.107 nan 8.180 nan 0.000 0.561 272 M N 0.801 120.528 119.600 0.212 0.000 2.159 272 M HA -0.085 4.395 4.480 0.000 0.000 0.263 272 M C 1.981 178.354 176.300 0.121 0.000 1.063 272 M CA 2.341 57.735 55.300 0.156 0.000 1.110 272 M CB -0.519 32.222 32.600 0.235 0.000 1.374 272 M HN -0.053 nan 8.290 nan 0.000 0.411 273 A N -1.437 121.449 122.820 0.110 0.000 1.935 273 A HA 0.028 4.348 4.320 0.000 0.000 0.214 273 A C 2.123 179.763 177.584 0.095 0.000 1.178 273 A CA 1.296 53.401 52.037 0.113 0.000 0.640 273 A CB -0.956 18.100 19.000 0.094 0.000 0.825 273 A HN 0.324 nan 8.150 nan 0.000 0.447 274 V N 0.268 120.218 119.914 0.060 0.000 2.626 274 V HA -0.158 3.963 4.120 0.000 0.000 0.252 274 V C 2.326 178.468 176.094 0.078 0.000 1.067 274 V CA 1.464 63.798 62.300 0.055 0.000 1.081 274 V CB -0.446 31.352 31.823 -0.042 0.000 0.686 274 V HN 0.560 nan 8.190 nan 0.000 0.468 275 L N -1.189 120.033 121.223 -0.002 0.000 2.395 275 L HA -0.064 4.277 4.340 0.000 0.000 0.218 275 L C 2.334 179.234 176.870 0.049 0.000 1.130 275 L CA 0.457 55.203 54.840 -0.156 0.000 0.826 275 L CB -0.334 41.191 42.059 -0.890 0.000 0.941 275 L HN 0.208 nan 8.230 nan 0.000 0.451 276 V N 0.269 120.272 119.914 0.148 0.000 2.255 276 V HA -0.303 3.817 4.120 0.000 0.000 0.247 276 V C 2.598 178.821 176.094 0.214 0.000 1.051 276 V CA 2.631 65.078 62.300 0.245 0.000 1.018 276 V CB -0.720 31.225 31.823 0.203 0.000 0.641 276 V HN 0.658 nan 8.190 nan 0.000 0.445 277 T N -2.683 111.988 114.554 0.195 0.000 3.081 277 T HA 0.046 4.397 4.350 0.000 0.000 0.255 277 T C 1.664 176.566 174.700 0.336 0.000 1.113 277 T CA 0.583 62.812 62.100 0.215 0.000 1.082 277 T CB 0.135 69.119 68.868 0.193 0.000 0.939 277 T HN 0.213 nan 8.240 nan 0.000 0.506 278 L N 2.294 123.695 121.223 0.298 0.000 2.007 278 L HA 0.099 4.439 4.340 0.000 0.000 0.205 278 L C 2.569 179.638 176.870 0.332 0.000 1.073 278 L CA 1.968 56.995 54.840 0.311 0.000 0.744 278 L CB -1.248 40.893 42.059 0.137 0.000 0.898 278 L HN 0.207 nan 8.230 nan 0.000 0.435 279 T N -0.369 114.347 114.554 0.270 0.000 2.708 279 T HA -0.112 4.238 4.350 0.000 0.000 0.266 279 T C 1.747 176.588 174.700 0.236 0.000 1.037 279 T CA 1.225 63.505 62.100 0.300 0.000 1.146 279 T CB -1.152 67.987 68.868 0.452 0.000 0.865 279 T HN 0.569 nan 8.240 nan 0.000 0.435 280 G N 1.460 110.397 108.800 0.227 0.000 2.586 280 G HA2 -0.192 3.769 3.960 0.000 0.000 0.218 280 G HA3 -0.192 3.769 3.960 0.000 0.000 0.218 280 G C 1.773 176.706 174.900 0.055 0.000 1.216 280 G CA 1.213 46.400 45.100 0.145 0.000 0.786 280 G HN 0.581 nan 8.290 nan 0.000 0.583 281 G N 0.991 109.810 108.800 0.031 0.000 2.513 281 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 281 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 281 G C 1.817 176.612 174.900 -0.176 0.000 1.160 281 G CA 1.102 46.000 45.100 -0.337 0.000 0.767 281 G HN 0.480 nan 8.290 nan 0.000 0.571 282 I N 1.189 121.814 120.570 0.092 0.000 2.179 282 I HA -0.109 4.061 4.170 0.000 0.000 0.242 282 I C 3.154 179.127 176.117 -0.241 0.000 1.088 282 I CA 1.057 62.285 61.300 -0.119 0.000 1.357 282 I CB -0.706 37.017 38.000 -0.461 0.000 1.051 282 I HN 0.264 nan 8.210 nan 0.000 0.409 283 G N 1.537 110.232 108.800 -0.174 0.000 2.469 283 G HA2 -0.229 3.732 3.960 0.000 0.000 0.219 283 G HA3 -0.229 3.732 3.960 0.000 0.000 0.219 283 G C 1.563 176.500 174.900 0.061 0.000 1.150 283 G CA 0.674 45.797 45.100 0.038 0.000 0.763 283 G HN 0.219 nan 8.290 nan 0.000 0.561 284 I N 0.177 120.759 120.570 0.019 0.000 2.353 284 I HA 0.015 4.185 4.170 0.000 0.000 0.248 284 I C 2.566 178.734 176.117 0.086 0.000 1.119 284 I CA 0.486 61.811 61.300 0.041 0.000 1.417 284 I CB -0.965 36.973 38.000 -0.103 0.000 1.078 284 I HN 0.132 nan 8.210 nan 0.000 0.421 285 L N 0.844 122.070 121.223 0.005 0.000 2.093 285 L HA -0.094 4.246 4.340 0.000 0.000 0.208 285 L C 2.228 179.152 176.870 0.090 0.000 1.085 285 L CA 1.735 56.583 54.840 0.012 0.000 0.755 285 L CB -0.479 41.562 42.059 -0.030 0.000 0.904 285 L HN 0.114 nan 8.230 nan 0.000 0.435 286 L N -1.425 119.887 121.223 0.148 0.000 2.478 286 L HA 0.024 4.364 4.340 0.000 0.000 0.223 286 L C 0.892 177.892 176.870 0.216 0.000 1.140 286 L CA -0.050 54.907 54.840 0.195 0.000 0.842 286 L CB -0.409 41.837 42.059 0.312 0.000 0.953 286 L HN 0.021 nan 8.230 nan 0.000 0.452 287 S N 0.489 116.357 115.700 0.279 0.000 2.414 287 S HA 0.378 4.848 4.470 0.000 0.000 0.290 287 S C 1.070 175.681 174.600 0.018 0.000 1.160 287 S CA 0.505 58.811 58.200 0.177 0.000 1.069 287 S CB 0.659 63.967 63.200 0.180 0.000 1.012 287 S HN 0.571 nan 8.310 nan 0.000 0.510 288 G N 2.974 111.823 108.800 0.082 0.000 2.195 288 G HA2 -0.319 3.642 3.960 0.000 0.000 0.246 288 G HA3 -0.319 3.642 3.960 0.000 0.000 0.246 288 G C 0.862 175.791 174.900 0.049 0.000 0.984 288 G CA 0.724 45.915 45.100 0.151 0.000 0.633 288 G HN 0.801 nan 8.290 nan 0.000 0.525 289 T N -3.406 111.169 114.554 0.036 0.000 3.042 289 T HA 0.474 4.824 4.350 0.000 0.000 0.245 289 T C 1.880 176.582 174.700 0.004 0.000 1.029 289 T CA 1.608 63.720 62.100 0.020 0.000 1.120 289 T CB 0.517 69.407 68.868 0.035 0.000 0.917 289 T HN 0.607 nan 8.240 nan 0.000 0.467 290 V N 0.187 120.097 119.914 -0.006 0.000 3.431 290 V HA 0.413 4.533 4.120 0.000 0.000 0.255 290 V C -0.057 175.986 176.094 -0.085 0.000 1.403 290 V CA -0.095 62.197 62.300 -0.013 0.000 1.101 290 V CB 1.472 33.313 31.823 0.031 0.000 0.891 290 V HN 0.314 nan 8.190 nan 0.000 0.446 291 V N 0.960 120.753 119.914 -0.202 0.000 2.483 291 V HA 0.448 4.568 4.120 0.000 0.000 0.297 291 V C 0.027 175.890 176.094 -0.384 0.000 1.027 291 V CA -0.393 61.643 62.300 -0.440 0.000 0.855 291 V CB 1.790 32.954 31.823 -1.099 0.000 0.995 291 V HN 0.237 nan 8.190 nan 0.000 0.424 292 D N 2.347 122.586 120.400 -0.268 0.000 2.327 292 D HA 0.076 4.717 4.640 0.000 0.000 0.205 292 D C 0.556 176.736 176.300 -0.201 0.000 0.989 292 D CA 0.879 54.770 54.000 -0.181 0.000 0.873 292 D CB 0.425 41.142 40.800 -0.139 0.000 0.955 292 D HN 0.518 nan 8.370 nan 0.000 0.515 293 N N -0.462 118.083 118.700 -0.259 0.000 2.616 293 N HA -0.028 4.712 4.740 0.000 0.000 0.281 293 N C -0.372 175.080 175.510 -0.096 0.000 1.145 293 N CA -0.401 52.577 53.050 -0.120 0.000 0.919 293 N CB 0.110 38.581 38.487 -0.027 0.000 1.509 293 N HN -0.145 nan 8.380 nan 0.000 0.537 294 W N 1.925 123.342 121.300 0.195 0.000 2.425 294 W HA -0.074 4.586 4.660 0.001 0.000 0.277 294 W C 1.722 178.408 176.519 0.279 0.000 1.231 294 W CA 0.407 57.904 57.345 0.254 0.000 1.248 294 W CB -0.165 29.446 29.460 0.251 0.000 1.117 294 W HN 0.678 nan 8.180 nan 0.000 0.568 295 Y N 0.504 120.909 120.300 0.176 0.000 2.163 295 Y HA -0.231 4.319 4.550 0.000 0.000 0.288 295 Y C 2.198 178.010 175.900 -0.147 0.000 1.136 295 Y CA 1.915 59.852 58.100 -0.271 0.000 1.147 295 Y CB -0.780 37.514 38.460 -0.277 0.000 0.987 295 Y HN -0.218 nan 8.280 nan 0.000 0.509 296 V N -0.518 119.377 119.914 -0.031 0.000 2.343 296 V HA -0.306 3.815 4.120 0.000 0.000 0.247 296 V C 2.098 178.107 176.094 -0.142 0.000 1.051 296 V CA 2.016 64.230 62.300 -0.143 0.000 1.036 296 V CB -1.161 30.652 31.823 -0.017 0.000 0.654 296 V HN 0.714 nan 8.190 nan 0.000 0.451 297 W N 1.454 122.644 121.300 -0.182 0.000 2.358 297 W HA -0.094 4.566 4.660 0.000 0.000 0.303 297 W C 2.307 178.745 176.519 -0.135 0.000 1.208 297 W CA 1.762 59.029 57.345 -0.130 0.000 1.274 297 W CB -0.551 28.844 29.460 -0.109 0.000 1.138 297 W HN 0.247 nan 8.180 nan 0.000 0.515 298 G N -0.286 108.596 108.800 0.137 0.000 2.432 298 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 298 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 298 G C 1.425 175.989 174.900 -0.559 0.000 1.135 298 G CA 0.918 45.976 45.100 -0.070 0.000 0.767 298 G HN 0.247 nan 8.290 nan 0.000 0.550 299 Q N 0.320 119.757 119.800 -0.606 0.000 2.123 299 Q HA 0.007 4.347 4.340 0.000 0.000 0.199 299 Q C 2.258 177.906 176.000 -0.587 0.000 0.966 299 Q CA 0.900 56.351 55.803 -0.587 0.000 0.845 299 Q CB -0.165 28.246 28.738 -0.546 0.000 0.907 299 Q HN 0.454 nan 8.270 nan 0.000 0.439 300 N N -0.459 117.890 118.700 -0.585 0.000 2.420 300 N HA -0.027 4.713 4.740 0.000 0.000 0.185 300 N C -0.337 174.836 175.510 -0.562 0.000 1.033 300 N CA 0.464 53.231 53.050 -0.472 0.000 0.879 300 N CB 0.163 38.453 38.487 -0.328 0.000 1.071 300 N HN 0.334 nan 8.380 nan 0.000 0.437 301 H N -1.094 117.539 119.070 -0.728 0.000 3.165 301 H HA 0.097 4.653 4.556 0.000 0.000 0.318 301 H C 0.360 175.211 175.328 -0.795 0.000 1.349 301 H CA 0.235 55.624 56.048 -1.097 0.000 1.246 301 H CB -1.231 28.172 29.762 -0.598 0.000 1.389 301 H HN 0.582 nan 8.280 nan 0.000 0.443 302 G N 0.000 108.364 108.800 -0.727 0.000 5.446 302 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 302 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 302 G CA 0.000 44.988 45.100 -0.187 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925