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 3drw_1_A DATA FIRST_RESID -10 DATA SEQUENCE SGRENLYFQG XMIPEHLSIY TAYNANIAAI VKLNQETIQN LINAFDPDEV DATA SEQUENCE KRRIEEYPRE INEPIDFVAR LVHTLKLGKP AAVPLVNEKM NEWFDKTFRY DATA SEQUENCE EEERLGGQAG IIANTLAGLK IRKVIAYTPF LPKRLAELFK KGVLYPVVEN DATA SEQUENCE GELQFKPIQE AYREGDPLKI NRIFEFRKGL KFKLGDETIE IPNSGRFIVS DATA SEQUENCE ARFESISRIE TREDIKPFLG EIGKEVDGAI FSGYQGLRTK YSDGKDANYY DATA SEQUENCE LRRAKEDIIE FKEKDVKIHV EFASVQDRKL RKKIITNILP FVDSVGIDEA DATA SEQUENCE EIAQILSVLG YRELADRIFT YNRLEDSILG GMIILDELNF EILQVHTTYY DATA SEQUENCE LMYITHRDNP LSEEELAKSL EFGTTLAAAR ASLGDIRGPD DYKVGLKVPF DATA SEQUENCE NERSEYVKLR FEEAKSRLRM REYKVVVIPT RLVQNPVLTV GLGDTISAGA DATA SEQUENCE FLTYLEFLKR H 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 -10 S HA 0.000 nan 4.470 nan 0.000 0.327 -10 S C 0.000 174.583 174.600 -0.029 0.000 1.055 -10 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 -10 S CB 0.000 63.141 63.200 -0.099 0.000 0.593 -9 G N 2.182 110.975 108.800 -0.011 0.000 2.442 -9 G HA2 0.190 3.907 3.960 -0.405 0.000 0.219 -9 G HA3 0.190 3.907 3.960 -0.405 0.000 0.219 -9 G C 1.215 176.107 174.900 -0.015 0.000 1.141 -9 G CA 1.623 46.719 45.100 -0.007 0.000 0.763 -9 G HN 2.237 nan 8.290 nan 0.000 0.554 -8 R N -0.945 119.542 120.500 -0.021 0.000 3.804 -8 R HA -0.203 3.894 4.340 -0.405 0.000 0.459 -8 R C 1.333 177.620 176.300 -0.023 0.000 1.009 -8 R CA 2.091 58.174 56.100 -0.028 0.000 1.210 -8 R CB -2.781 27.501 30.300 -0.030 0.000 1.860 -8 R HN 0.557 nan 8.270 nan 0.000 0.526 -7 E N 0.581 120.774 120.200 -0.012 0.000 2.511 -7 E HA 0.042 4.150 4.350 -0.405 0.000 0.196 -7 E C 0.379 176.973 176.600 -0.011 0.000 1.066 -7 E CA -0.001 56.393 56.400 -0.010 0.000 0.871 -7 E CB -0.011 29.688 29.700 -0.001 0.000 0.863 -7 E HN 0.554 nan 8.360 nan 0.000 0.520 -6 N N 1.347 120.042 118.700 -0.009 0.000 2.447 -6 N HA -0.006 4.492 4.740 -0.405 0.000 0.263 -6 N C -1.177 174.310 175.510 -0.038 0.000 1.226 -6 N CA 0.392 53.441 53.050 -0.001 0.000 0.906 -6 N CB 0.440 38.935 38.487 0.013 0.000 1.060 -6 N HN 0.085 nan 8.380 nan 0.000 0.468 -5 L N 4.383 125.583 121.223 -0.039 0.000 2.325 -5 L HA 0.408 4.506 4.340 -0.405 0.000 0.281 -5 L C 1.437 178.251 176.870 -0.094 0.000 1.004 -5 L CA -0.653 54.131 54.840 -0.094 0.000 0.823 -5 L CB 0.728 42.748 42.059 -0.065 0.000 1.236 -5 L HN 0.686 nan 8.230 nan 0.000 0.415 -4 Y N 3.580 123.765 120.300 -0.190 0.000 2.151 -4 Y HA -0.280 4.027 4.550 -0.405 0.000 0.284 -4 Y C 1.470 177.401 175.900 0.052 0.000 1.166 -4 Y CA 2.207 60.239 58.100 -0.114 0.000 1.163 -4 Y CB -1.262 37.089 38.460 -0.182 0.000 0.974 -4 Y HN 0.716 nan 8.280 nan 0.000 0.511 -3 F N -0.568 119.396 119.950 0.023 0.000 2.407 -3 F HA -0.007 4.271 4.527 -0.415 0.000 0.299 -3 F C 2.216 178.032 175.800 0.028 0.000 1.097 -3 F CA 0.862 58.877 58.000 0.026 0.000 1.422 -3 F CB -0.717 38.297 39.000 0.023 0.000 1.067 -3 F HN 0.325 nan 8.300 nan 0.000 0.539 -2 Q N -0.974 118.922 119.800 0.160 0.000 2.350 -2 Q HA 0.389 4.486 4.340 -0.405 0.000 0.225 -2 Q C 0.920 176.961 176.000 0.069 0.000 0.878 -2 Q CA 0.312 56.178 55.803 0.106 0.000 0.935 -2 Q CB 1.171 29.956 28.738 0.077 0.000 1.099 -2 Q HN 0.321 nan 8.270 nan 0.000 0.527 2 I N 3.932 124.367 120.570 -0.226 0.000 2.517 2 I HA 0.194 4.121 4.170 -0.405 0.000 0.285 2 I C -1.718 174.198 176.117 -0.336 0.000 1.106 2 I CA -1.277 59.852 61.300 -0.285 0.000 1.402 2 I CB 0.344 38.276 38.000 -0.112 0.000 1.399 2 I HN 0.151 nan 8.210 nan 0.000 0.535 3 P HA 0.012 nan 4.420 nan 0.000 0.241 3 P C 0.680 177.800 177.300 -0.300 0.000 1.760 3 P CA 0.030 62.913 63.100 -0.362 0.000 1.081 3 P CB 0.061 31.516 31.700 -0.409 0.000 1.975 4 E N 1.183 121.156 120.200 -0.378 0.000 2.204 4 E HA -0.225 3.882 4.350 -0.405 0.000 0.195 4 E C 0.656 177.044 176.600 -0.352 0.000 0.990 4 E CA 0.924 57.093 56.400 -0.386 0.000 0.821 4 E CB 0.083 29.487 29.700 -0.493 0.000 0.750 4 E HN 0.499 nan 8.360 nan 0.000 0.477 5 H N -0.350 118.660 119.070 -0.100 0.000 2.539 5 H HA 0.163 4.466 4.556 -0.422 0.000 0.267 5 H C 0.464 175.741 175.328 -0.086 0.000 0.982 5 H CA 0.206 56.204 56.048 -0.084 0.000 1.146 5 H CB 0.051 29.762 29.762 -0.084 0.000 1.382 5 H HN 0.154 nan 8.280 nan 0.000 0.577 6 L N 0.954 122.154 121.223 -0.038 0.000 2.375 6 L HA 0.210 4.307 4.340 -0.405 0.000 0.271 6 L C 0.306 177.150 176.870 -0.044 0.000 1.107 6 L CA -0.220 54.586 54.840 -0.057 0.000 0.806 6 L CB 1.137 43.125 42.059 -0.118 0.000 1.146 6 L HN -0.064 nan 8.230 nan 0.000 0.447 7 S N 3.227 118.907 115.700 -0.033 0.000 2.473 7 S HA 0.688 4.915 4.470 -0.405 0.000 0.307 7 S C -0.655 173.944 174.600 -0.003 0.000 1.094 7 S CA -0.523 57.660 58.200 -0.027 0.000 1.070 7 S CB 1.704 64.884 63.200 -0.034 0.000 1.019 7 S HN 0.246 nan 8.310 nan 0.000 0.480 8 I N 2.800 123.378 120.570 0.013 0.000 2.619 8 I HA 0.366 4.294 4.170 -0.405 0.000 0.292 8 I C -1.165 175.012 176.117 0.101 0.000 1.100 8 I CA -0.736 60.602 61.300 0.063 0.000 1.043 8 I CB 1.801 39.835 38.000 0.058 0.000 1.239 8 I HN 0.708 nan 8.210 nan 0.000 0.420 9 Y N 4.735 125.015 120.300 -0.032 0.000 2.377 9 Y HA 0.620 4.926 4.550 -0.408 0.000 0.339 9 Y C 0.050 175.930 175.900 -0.035 0.000 1.011 9 Y CA -0.444 57.635 58.100 -0.034 0.000 1.093 9 Y CB 1.635 40.063 38.460 -0.053 0.000 1.201 9 Y HN 0.673 nan 8.280 nan 0.000 0.455 10 T N 2.558 116.874 114.554 -0.396 0.000 2.893 10 T HA 0.966 5.073 4.350 -0.405 0.000 0.291 10 T C -0.978 173.451 174.700 -0.452 0.000 1.028 10 T CA -0.412 61.530 62.100 -0.263 0.000 0.995 10 T CB 1.591 70.405 68.868 -0.090 0.000 1.051 10 T HN 1.133 nan 8.240 nan 0.000 0.470 11 A N 1.324 123.972 122.820 -0.287 0.000 2.608 11 A HA 0.692 4.769 4.320 -0.405 0.000 0.292 11 A C -1.279 176.110 177.584 -0.325 0.000 1.066 11 A CA -0.935 50.814 52.037 -0.481 0.000 0.676 11 A CB 0.676 19.043 19.000 -1.054 0.000 1.277 11 A HN 0.898 nan 8.150 nan 0.000 0.413 12 Y N 0.393 120.610 120.300 -0.139 0.000 2.527 12 Y HA 0.175 4.484 4.550 -0.403 0.000 0.247 12 Y C 0.743 176.583 175.900 -0.101 0.000 1.138 12 Y CA -0.251 57.777 58.100 -0.120 0.000 1.228 12 Y CB 0.762 39.113 38.460 -0.183 0.000 1.252 12 Y HN 0.705 nan 8.280 nan 0.000 0.531 13 N N 1.951 120.687 118.700 0.060 0.000 2.424 13 N HA 0.643 5.140 4.740 -0.405 0.000 0.271 13 N C -0.915 174.622 175.510 0.046 0.000 0.985 13 N CA -0.353 52.727 53.050 0.050 0.000 0.921 13 N CB 1.944 40.443 38.487 0.019 0.000 1.149 13 N HN 0.065 nan 8.380 nan 0.000 0.492 14 A N 2.097 124.959 122.820 0.070 0.000 2.455 14 A HA 0.721 4.798 4.320 -0.405 0.000 0.300 14 A C -1.048 176.554 177.584 0.030 0.000 1.040 14 A CA -0.793 51.273 52.037 0.049 0.000 0.697 14 A CB 1.071 20.194 19.000 0.204 0.000 1.265 14 A HN 0.964 nan 8.150 nan 0.000 0.407 15 N N -0.004 118.667 118.700 -0.049 0.000 3.039 15 N HA 0.647 5.145 4.740 -0.405 0.000 0.257 15 N C -1.430 174.015 175.510 -0.109 0.000 1.497 15 N CA -0.764 52.255 53.050 -0.051 0.000 0.861 15 N CB 0.657 39.107 38.487 -0.061 0.000 1.479 15 N HN 0.426 nan 8.380 nan 0.000 0.547 16 I N 0.106 120.609 120.570 -0.112 0.000 2.353 16 I HA 0.576 4.504 4.170 -0.405 0.000 0.293 16 I C -0.186 175.822 176.117 -0.182 0.000 0.992 16 I CA -0.895 60.310 61.300 -0.157 0.000 1.268 16 I CB 1.491 39.390 38.000 -0.168 0.000 1.387 16 I HN 0.739 nan 8.210 nan 0.000 0.478 17 A N 5.819 128.525 122.820 -0.191 0.000 2.256 17 A HA 0.831 4.908 4.320 -0.405 0.000 0.317 17 A C -0.252 177.192 177.584 -0.233 0.000 1.318 17 A CA -0.414 51.507 52.037 -0.194 0.000 0.894 17 A CB 0.555 19.461 19.000 -0.156 0.000 1.165 17 A HN 0.770 nan 8.150 nan 0.000 0.525 18 A N 2.919 125.557 122.820 -0.305 0.000 2.350 18 A HA 0.833 4.910 4.320 -0.405 0.000 0.324 18 A C -0.597 176.819 177.584 -0.281 0.000 1.118 18 A CA -0.466 51.343 52.037 -0.381 0.000 0.783 18 A CB 0.710 19.222 19.000 -0.813 0.000 1.236 18 A HN 0.746 nan 8.150 nan 0.000 0.457 19 I N 1.495 121.969 120.570 -0.160 0.000 2.509 19 I HA 0.483 4.411 4.170 -0.405 0.000 0.293 19 I C -0.915 175.153 176.117 -0.082 0.000 1.020 19 I CA -0.876 60.336 61.300 -0.146 0.000 1.088 19 I CB 2.258 40.197 38.000 -0.102 0.000 1.267 19 I HN 0.313 nan 8.210 nan 0.000 0.430 20 V N 5.854 125.631 119.914 -0.228 0.000 2.487 20 V HA 0.362 4.239 4.120 -0.405 0.000 0.298 20 V C -0.277 175.781 176.094 -0.061 0.000 1.028 20 V CA -0.963 61.225 62.300 -0.187 0.000 0.860 20 V CB 1.898 33.425 31.823 -0.493 0.000 0.991 20 V HN 0.523 nan 8.190 nan 0.000 0.427 21 K N 5.492 125.899 120.400 0.012 0.000 2.285 21 K HA 0.438 4.515 4.320 -0.405 0.000 0.286 21 K C -0.602 176.067 176.600 0.115 0.000 1.072 21 K CA -0.160 56.163 56.287 0.060 0.000 0.913 21 K CB 1.309 33.836 32.500 0.045 0.000 1.067 21 K HN 0.530 nan 8.250 nan 0.000 0.479 22 L N 5.316 126.637 121.223 0.164 0.000 2.375 22 L HA 0.053 4.151 4.340 -0.405 0.000 0.276 22 L C 0.638 177.590 176.870 0.136 0.000 1.162 22 L CA -0.649 54.299 54.840 0.180 0.000 0.991 22 L CB -0.444 41.742 42.059 0.212 0.000 1.315 22 L HN 0.582 nan 8.230 nan 0.000 0.431 23 N N 1.098 119.865 118.700 0.110 0.000 2.418 23 N HA 0.044 4.541 4.740 -0.405 0.000 0.283 23 N C 0.666 176.225 175.510 0.082 0.000 1.267 23 N CA -0.630 52.475 53.050 0.091 0.000 0.975 23 N CB 0.496 39.028 38.487 0.074 0.000 1.167 23 N HN 0.358 nan 8.380 nan 0.000 0.581 24 Q N -0.685 119.164 119.800 0.082 0.000 2.061 24 Q HA -0.281 3.816 4.340 -0.405 0.000 0.204 24 Q C 1.524 177.566 176.000 0.070 0.000 0.984 24 Q CA 2.136 57.992 55.803 0.087 0.000 0.846 24 Q CB -0.125 28.668 28.738 0.091 0.000 0.902 24 Q HN 0.807 nan 8.270 nan 0.000 0.421 25 E N -0.845 119.390 120.200 0.059 0.000 2.106 25 E HA -0.149 3.958 4.350 -0.405 0.000 0.192 25 E C 1.743 178.371 176.600 0.048 0.000 0.984 25 E CA 1.855 58.283 56.400 0.048 0.000 0.806 25 E CB -0.167 29.554 29.700 0.036 0.000 0.750 25 E HN 0.268 nan 8.360 nan 0.000 0.458 26 T N 0.712 115.305 114.554 0.066 0.000 2.708 26 T HA -0.107 4.000 4.350 -0.405 0.000 0.266 26 T C 1.821 176.578 174.700 0.096 0.000 1.037 26 T CA 1.624 63.785 62.100 0.101 0.000 1.146 26 T CB -0.239 68.731 68.868 0.170 0.000 0.865 26 T HN 0.187 nan 8.240 nan 0.000 0.435 27 I N 0.744 121.336 120.570 0.036 0.000 2.202 27 I HA -0.173 3.754 4.170 -0.405 0.000 0.242 27 I C 2.804 178.876 176.117 -0.074 0.000 1.091 27 I CA 1.197 62.443 61.300 -0.091 0.000 1.368 27 I CB -0.386 37.428 38.000 -0.310 0.000 1.058 27 I HN 0.187 nan 8.210 nan 0.000 0.410 28 Q N 1.329 121.130 119.800 0.001 0.000 2.084 28 Q HA -0.180 3.917 4.340 -0.405 0.000 0.202 28 Q C 1.927 177.960 176.000 0.054 0.000 0.978 28 Q CA 1.742 57.579 55.803 0.057 0.000 0.844 28 Q CB -0.153 28.638 28.738 0.088 0.000 0.898 28 Q HN 0.379 nan 8.270 nan 0.000 0.426 29 N N -0.159 118.564 118.700 0.039 0.000 2.166 29 N HA -0.139 4.358 4.740 -0.405 0.000 0.186 29 N C 1.536 177.075 175.510 0.048 0.000 1.019 29 N CA 1.038 54.104 53.050 0.026 0.000 0.856 29 N CB -0.353 38.131 38.487 -0.005 0.000 0.993 29 N HN 0.279 nan 8.380 nan 0.000 0.426 30 L N 0.845 122.113 121.223 0.075 0.000 1.994 30 L HA -0.055 4.042 4.340 -0.405 0.000 0.208 30 L C 1.781 178.812 176.870 0.269 0.000 1.071 30 L CA 1.379 56.321 54.840 0.170 0.000 0.745 30 L CB -0.557 41.631 42.059 0.215 0.000 0.892 30 L HN -0.034 nan 8.230 nan 0.000 0.431 31 I N 0.487 121.148 120.570 0.152 0.000 2.208 31 I HA -0.263 3.664 4.170 -0.405 0.000 0.245 31 I C 2.147 178.397 176.117 0.222 0.000 1.097 31 I CA 1.155 62.556 61.300 0.168 0.000 1.363 31 I CB -1.799 36.255 38.000 0.091 0.000 1.051 31 I HN 0.389 nan 8.210 nan 0.000 0.413 32 N N 1.107 119.892 118.700 0.141 0.000 2.364 32 N HA -0.091 4.406 4.740 -0.405 0.000 0.183 32 N C 1.795 177.333 175.510 0.047 0.000 1.022 32 N CA 1.248 54.351 53.050 0.088 0.000 0.883 32 N CB -0.248 38.269 38.487 0.050 0.000 0.965 32 N HN 0.389 nan 8.380 nan 0.000 0.438 33 A N -0.602 122.243 122.820 0.041 0.000 2.121 33 A HA 0.062 4.139 4.320 -0.405 0.000 0.218 33 A C 0.311 177.635 177.584 -0.434 0.000 1.154 33 A CA 0.630 52.541 52.037 -0.211 0.000 0.679 33 A CB -0.182 18.645 19.000 -0.289 0.000 0.795 33 A HN 0.128 nan 8.150 nan 0.000 0.458 34 F N -0.535 119.428 119.950 0.021 0.000 2.522 34 F HA 0.320 4.604 4.527 -0.405 0.000 0.324 34 F C 0.261 176.064 175.800 0.004 0.000 1.077 34 F CA -1.346 56.658 58.000 0.007 0.000 0.944 34 F CB 0.972 39.974 39.000 0.002 0.000 1.175 34 F HN 0.007 nan 8.300 nan 0.000 0.468 35 D N 3.565 124.060 120.400 0.159 0.000 2.417 35 D HA 0.068 4.465 4.640 -0.405 0.000 0.250 35 D C -1.817 174.546 176.300 0.105 0.000 1.166 35 D CA -1.280 52.777 54.000 0.096 0.000 0.881 35 D CB 1.709 42.545 40.800 0.061 0.000 1.164 35 D HN 0.175 nan 8.370 nan 0.000 0.467 36 P HA -0.099 nan 4.420 nan 0.000 0.217 36 P C 0.705 178.032 177.300 0.044 0.000 1.150 36 P CA 0.760 63.899 63.100 0.065 0.000 0.832 36 P CB 0.366 32.098 31.700 0.052 0.000 0.787 37 D N -0.275 120.147 120.400 0.036 0.000 2.117 37 D HA -0.145 4.252 4.640 -0.405 0.000 0.197 37 D C 1.899 178.213 176.300 0.024 0.000 0.987 37 D CA 1.116 55.131 54.000 0.025 0.000 0.829 37 D CB -0.480 40.331 40.800 0.019 0.000 0.961 37 D HN 0.235 nan 8.370 nan 0.000 0.460 38 E N -0.024 120.198 120.200 0.036 0.000 2.110 38 E HA -0.109 3.998 4.350 -0.405 0.000 0.193 38 E C 2.231 178.840 176.600 0.014 0.000 0.988 38 E CA 0.479 56.899 56.400 0.034 0.000 0.804 38 E CB 0.082 29.819 29.700 0.061 0.000 0.745 38 E HN 0.057 nan 8.360 nan 0.000 0.458 39 V N 0.970 120.892 119.914 0.014 0.000 2.307 39 V HA -0.267 3.610 4.120 -0.405 0.000 0.245 39 V C 2.084 178.164 176.094 -0.024 0.000 1.045 39 V CA 1.730 64.008 62.300 -0.037 0.000 1.024 39 V CB -0.385 31.414 31.823 -0.041 0.000 0.651 39 V HN 0.183 nan 8.190 nan 0.000 0.449 40 K N -0.165 120.236 120.400 0.001 0.000 2.032 40 K HA -0.192 3.885 4.320 -0.405 0.000 0.209 40 K C 2.440 179.043 176.600 0.005 0.000 1.048 40 K CA 1.671 57.963 56.287 0.008 0.000 0.927 40 K CB -0.260 32.248 32.500 0.013 0.000 0.712 40 K HN 0.366 nan 8.250 nan 0.000 0.441 41 R N 0.290 120.791 120.500 0.003 0.000 2.096 41 R HA -0.176 3.921 4.340 -0.405 0.000 0.240 41 R C 2.411 178.708 176.300 -0.005 0.000 1.139 41 R CA 1.596 57.696 56.100 0.001 0.000 0.952 41 R CB -0.261 30.040 30.300 0.001 0.000 0.854 41 R HN 0.030 nan 8.270 nan 0.000 0.436 42 R N 1.055 121.544 120.500 -0.020 0.000 2.096 42 R HA -0.053 4.044 4.340 -0.405 0.000 0.235 42 R C 2.005 178.287 176.300 -0.030 0.000 1.127 42 R CA 1.270 57.348 56.100 -0.036 0.000 0.968 42 R CB -0.365 29.892 30.300 -0.071 0.000 0.861 42 R HN 0.228 nan 8.270 nan 0.000 0.440 43 I N 0.698 121.255 120.570 -0.020 0.000 2.226 43 I HA -0.250 3.677 4.170 -0.405 0.000 0.245 43 I C 2.461 178.602 176.117 0.039 0.000 1.100 43 I CA 1.536 62.840 61.300 0.007 0.000 1.374 43 I CB -0.490 37.535 38.000 0.042 0.000 1.057 43 I HN 0.355 nan 8.210 nan 0.000 0.413 44 E N 1.775 121.989 120.200 0.025 0.000 2.110 44 E HA -0.255 3.852 4.350 -0.405 0.000 0.193 44 E C 1.783 178.403 176.600 0.033 0.000 0.988 44 E CA 1.569 57.979 56.400 0.017 0.000 0.804 44 E CB -0.053 29.652 29.700 0.008 0.000 0.745 44 E HN 0.568 nan 8.360 nan 0.000 0.458 45 E N -0.649 119.572 120.200 0.035 0.000 2.150 45 E HA -0.167 3.940 4.350 -0.405 0.000 0.193 45 E C -0.207 176.457 176.600 0.106 0.000 0.985 45 E CA 0.533 56.959 56.400 0.043 0.000 0.814 45 E CB -0.287 29.421 29.700 0.013 0.000 0.752 45 E HN 0.264 nan 8.360 nan 0.000 0.466 46 Y N -0.097 120.150 120.300 -0.088 0.000 3.004 46 Y HA -0.144 4.163 4.550 -0.405 0.000 0.160 46 Y C -2.500 173.360 175.900 -0.067 0.000 1.739 46 Y CA -0.932 57.102 58.100 -0.111 0.000 0.959 46 Y CB -1.404 36.978 38.460 -0.130 0.000 1.460 46 Y HN 0.025 nan 8.280 nan 0.000 0.385 47 P HA 0.177 nan 4.420 nan 0.000 0.268 47 P C 0.410 177.556 177.300 -0.257 0.000 1.204 47 P CA 0.159 63.157 63.100 -0.171 0.000 0.768 47 P CB 0.730 32.352 31.700 -0.130 0.000 0.842 48 R N 1.517 121.935 120.500 -0.138 0.000 2.334 48 R HA 0.102 4.199 4.340 -0.405 0.000 0.212 48 R C 0.616 176.878 176.300 -0.064 0.000 0.897 48 R CA 0.422 56.452 56.100 -0.117 0.000 1.056 48 R CB 0.468 30.746 30.300 -0.036 0.000 1.046 48 R HN 0.673 nan 8.270 nan 0.000 0.513 49 E N 0.149 120.324 120.200 -0.042 0.000 2.433 49 E HA 0.372 4.479 4.350 -0.405 0.000 0.278 49 E C -1.063 175.554 176.600 0.029 0.000 0.976 49 E CA -0.818 55.583 56.400 0.002 0.000 0.793 49 E CB 1.472 31.178 29.700 0.009 0.000 1.311 49 E HN -0.116 nan 8.360 nan 0.000 0.460 50 I N 2.135 122.755 120.570 0.083 0.000 2.307 50 I HA 0.235 4.162 4.170 -0.405 0.000 0.289 50 I C 0.132 176.302 176.117 0.088 0.000 1.021 50 I CA -0.261 61.109 61.300 0.116 0.000 1.224 50 I CB 0.718 38.869 38.000 0.253 0.000 1.376 50 I HN 0.591 nan 8.210 nan 0.000 0.470 51 N N 3.584 122.302 118.700 0.030 0.000 2.397 51 N HA 0.133 4.630 4.740 -0.405 0.000 0.190 51 N C -0.443 175.039 175.510 -0.046 0.000 1.099 51 N CA 0.147 53.200 53.050 0.005 0.000 0.876 51 N CB 0.740 39.223 38.487 -0.007 0.000 1.143 51 N HN 0.574 nan 8.380 nan 0.000 0.468 52 E N -0.860 119.288 120.200 -0.087 0.000 2.369 52 E HA 0.241 4.348 4.350 -0.405 0.000 0.270 52 E C -2.150 174.272 176.600 -0.297 0.000 0.909 52 E CA -1.999 54.294 56.400 -0.180 0.000 0.775 52 E CB 2.211 31.830 29.700 -0.136 0.000 1.270 52 E HN -0.180 nan 8.360 nan 0.000 0.445 53 P HA -0.215 nan 4.420 nan 0.000 0.216 53 P C 1.269 178.263 177.300 -0.511 0.000 1.157 53 P CA 0.999 63.565 63.100 -0.891 0.000 0.880 53 P CB 0.141 31.114 31.700 -1.212 0.000 0.791 54 I N -0.388 119.970 120.570 -0.354 0.000 2.335 54 I HA -0.248 3.679 4.170 -0.405 0.000 0.251 54 I C 1.386 177.319 176.117 -0.307 0.000 1.129 54 I CA 1.852 62.894 61.300 -0.430 0.000 1.402 54 I CB -0.674 37.221 38.000 -0.174 0.000 1.069 54 I HN -0.149 nan 8.210 nan 0.000 0.424 55 D N -0.171 120.119 120.400 -0.184 0.000 2.097 55 D HA -0.232 4.166 4.640 -0.405 0.000 0.195 55 D C 1.975 178.236 176.300 -0.066 0.000 0.989 55 D CA 1.476 55.413 54.000 -0.105 0.000 0.827 55 D CB -0.501 40.275 40.800 -0.039 0.000 0.966 55 D HN 0.425 nan 8.370 nan 0.000 0.456 56 F N 1.738 121.596 119.950 -0.152 0.000 2.075 56 F HA -0.211 4.074 4.527 -0.405 0.000 0.297 56 F C 2.162 177.837 175.800 -0.210 0.000 1.113 56 F CA 1.089 59.059 58.000 -0.050 0.000 1.218 56 F CB -0.486 38.554 39.000 0.066 0.000 0.984 56 F HN -0.214 nan 8.300 nan 0.000 0.472 57 V N 0.940 120.566 119.914 -0.480 0.000 2.332 57 V HA -0.321 3.556 4.120 -0.405 0.000 0.248 57 V C 2.804 178.576 176.094 -0.535 0.000 1.055 57 V CA 1.885 63.802 62.300 -0.638 0.000 1.038 57 V CB -1.806 29.569 31.823 -0.746 0.000 0.651 57 V HN 0.527 nan 8.190 nan 0.000 0.450 58 A N -0.176 122.406 122.820 -0.396 0.000 1.877 58 A HA -0.176 3.901 4.320 -0.405 0.000 0.216 58 A C 2.373 179.809 177.584 -0.247 0.000 1.186 58 A CA 1.461 53.343 52.037 -0.259 0.000 0.620 58 A CB -0.433 18.455 19.000 -0.186 0.000 0.822 58 A HN 0.386 nan 8.150 nan 0.000 0.443 59 R N -0.904 119.423 120.500 -0.288 0.000 2.092 59 R HA -0.048 4.049 4.340 -0.405 0.000 0.231 59 R C 2.084 178.093 176.300 -0.486 0.000 1.119 59 R CA 1.300 57.275 56.100 -0.208 0.000 0.970 59 R CB -1.306 28.992 30.300 -0.004 0.000 0.864 59 R HN 0.555 nan 8.270 nan 0.000 0.440 60 L N 0.640 121.221 121.223 -1.070 0.000 2.017 60 L HA -0.105 3.992 4.340 -0.405 0.000 0.208 60 L C 2.154 178.578 176.870 -0.744 0.000 1.073 60 L CA 1.503 55.461 54.840 -1.470 0.000 0.745 60 L CB -0.570 40.462 42.059 -1.710 0.000 0.894 60 L HN -0.150 nan 8.230 nan 0.000 0.432 61 V N -0.290 119.315 119.914 -0.514 0.000 2.332 61 V HA -0.362 3.515 4.120 -0.405 0.000 0.248 61 V C 2.566 178.592 176.094 -0.112 0.000 1.055 61 V CA 2.134 64.282 62.300 -0.253 0.000 1.038 61 V CB -0.986 30.761 31.823 -0.126 0.000 0.651 61 V HN 0.739 nan 8.190 nan 0.000 0.450 62 H N 0.103 119.072 119.070 -0.168 0.000 2.319 62 H HA -0.173 4.140 4.556 -0.405 0.000 0.299 62 H C 2.427 177.717 175.328 -0.062 0.000 1.092 62 H CA 2.405 58.419 56.048 -0.057 0.000 1.302 62 H CB -0.334 29.445 29.762 0.030 0.000 1.373 62 H HN 0.312 nan 8.280 nan 0.000 0.497 63 T N 0.607 115.109 114.554 -0.085 0.000 2.684 63 T HA -0.148 3.959 4.350 -0.405 0.000 0.267 63 T C 2.137 176.647 174.700 -0.317 0.000 1.036 63 T CA 1.659 63.688 62.100 -0.118 0.000 1.148 63 T CB -0.305 68.574 68.868 0.017 0.000 0.863 63 T HN 0.249 nan 8.240 nan 0.000 0.436 64 L N 0.595 121.555 121.223 -0.439 0.000 2.056 64 L HA -0.036 4.061 4.340 -0.405 0.000 0.207 64 L C 2.706 179.480 176.870 -0.160 0.000 1.078 64 L CA 1.299 55.858 54.840 -0.468 0.000 0.749 64 L CB -0.518 41.341 42.059 -0.332 0.000 0.901 64 L HN 0.194 nan 8.230 nan 0.000 0.433 65 K N 0.836 121.179 120.400 -0.095 0.000 2.148 65 K HA -0.133 3.944 4.320 -0.405 0.000 0.204 65 K C 1.938 178.464 176.600 -0.123 0.000 1.050 65 K CA 1.212 57.444 56.287 -0.093 0.000 0.942 65 K CB 0.087 32.531 32.500 -0.094 0.000 0.724 65 K HN 0.316 nan 8.250 nan 0.000 0.446 66 L N -0.686 120.433 121.223 -0.174 0.000 2.477 66 L HA 0.156 4.253 4.340 -0.405 0.000 0.220 66 L C 1.156 178.006 176.870 -0.034 0.000 1.106 66 L CA 0.476 55.239 54.840 -0.129 0.000 0.851 66 L CB 0.192 42.129 42.059 -0.204 0.000 0.994 66 L HN 0.488 nan 8.230 nan 0.000 0.462 67 G N 1.703 110.493 108.800 -0.018 0.000 2.153 67 G HA2 -0.329 3.388 3.960 -0.405 0.000 0.252 67 G HA3 -0.329 3.388 3.960 -0.405 0.000 0.252 67 G C 0.264 175.303 174.900 0.231 0.000 0.994 67 G CA 0.641 45.827 45.100 0.144 0.000 0.698 67 G HN 0.515 nan 8.290 nan 0.000 0.521 68 K N 0.688 121.182 120.400 0.156 0.000 2.240 68 K HA 0.608 4.685 4.320 -0.405 0.000 0.271 68 K C -2.306 174.468 176.600 0.289 0.000 1.018 68 K CA -2.113 54.286 56.287 0.188 0.000 0.874 68 K CB 2.229 34.798 32.500 0.115 0.000 1.098 68 K HN 0.062 nan 8.250 nan 0.000 0.458 69 P HA 0.052 nan 4.420 nan 0.000 0.269 69 P C -1.047 176.384 177.300 0.219 0.000 1.209 69 P CA -0.175 63.096 63.100 0.285 0.000 0.776 69 P CB 1.190 32.979 31.700 0.148 0.000 0.876 70 A N 1.129 124.064 122.820 0.192 0.000 2.612 70 A HA 0.745 4.822 4.320 -0.405 0.000 0.293 70 A C -1.629 175.852 177.584 -0.172 0.000 1.075 70 A CA -0.469 51.612 52.037 0.073 0.000 0.680 70 A CB 1.483 20.605 19.000 0.204 0.000 1.279 70 A HN 0.554 nan 8.150 nan 0.000 0.411 71 A N 0.472 123.180 122.820 -0.186 0.000 2.353 71 A HA 0.700 4.778 4.320 -0.405 0.000 0.299 71 A C -1.232 176.215 177.584 -0.228 0.000 1.089 71 A CA -0.453 51.430 52.037 -0.256 0.000 0.736 71 A CB 1.222 20.144 19.000 -0.131 0.000 1.195 71 A HN 1.571 nan 8.150 nan 0.000 0.447 72 V N 4.478 124.219 119.914 -0.288 0.000 2.525 72 V HA 0.500 4.378 4.120 -0.405 0.000 0.299 72 V C -2.434 173.632 176.094 -0.046 0.000 1.034 72 V CA -1.664 60.559 62.300 -0.127 0.000 0.863 72 V CB 2.050 33.846 31.823 -0.046 0.000 0.999 72 V HN 0.835 nan 8.190 nan 0.000 0.423 73 P HA 0.203 nan 4.420 nan 0.000 0.276 73 P C -0.759 176.586 177.300 0.076 0.000 1.230 73 P CA -0.332 62.772 63.100 0.006 0.000 0.776 73 P CB 1.499 33.193 31.700 -0.010 0.000 0.888 74 L N 5.434 126.725 121.223 0.114 0.000 2.265 74 L HA 0.189 4.286 4.340 -0.405 0.000 0.288 74 L C 0.718 177.725 176.870 0.228 0.000 1.058 74 L CA -0.037 54.929 54.840 0.211 0.000 0.809 74 L CB 0.799 43.029 42.059 0.286 0.000 1.179 74 L HN 0.261 nan 8.230 nan 0.000 0.429 75 V N 1.229 121.257 119.914 0.190 0.000 3.319 75 V HA 0.488 4.365 4.120 -0.405 0.000 0.317 75 V C 0.106 176.310 176.094 0.183 0.000 1.411 75 V CA -0.210 62.195 62.300 0.174 0.000 1.112 75 V CB -0.303 31.570 31.823 0.084 0.000 1.031 75 V HN 0.809 nan 8.190 nan 0.000 0.448 76 N N 1.452 120.253 118.700 0.168 0.000 2.531 76 N HA 0.253 4.751 4.740 -0.405 0.000 0.268 76 N C 0.669 176.092 175.510 -0.145 0.000 1.023 76 N CA -0.132 52.940 53.050 0.036 0.000 0.896 76 N CB 2.131 40.627 38.487 0.013 0.000 1.233 76 N HN 0.453 nan 8.380 nan 0.000 0.512 77 E N 2.629 122.571 120.200 -0.430 0.000 2.160 77 E HA -0.176 3.932 4.350 -0.405 0.000 0.195 77 E C 0.655 176.993 176.600 -0.436 0.000 0.991 77 E CA 1.354 57.161 56.400 -0.989 0.000 0.810 77 E CB 0.324 29.455 29.700 -0.949 0.000 0.742 77 E HN 0.506 nan 8.360 nan 0.000 0.466 78 K N -0.198 120.073 120.400 -0.215 0.000 2.281 78 K HA -0.111 3.966 4.320 -0.405 0.000 0.203 78 K C 1.928 178.515 176.600 -0.022 0.000 1.046 78 K CA 1.247 57.475 56.287 -0.099 0.000 0.938 78 K CB -0.061 32.401 32.500 -0.062 0.000 0.737 78 K HN 0.253 nan 8.250 nan 0.000 0.458 79 M N 0.650 120.254 119.600 0.007 0.000 2.557 79 M HA -0.086 4.151 4.480 -0.405 0.000 0.259 79 M C 1.217 177.709 176.300 0.319 0.000 1.086 79 M CA 0.603 55.985 55.300 0.137 0.000 1.096 79 M CB -0.103 32.566 32.600 0.114 0.000 1.424 79 M HN 0.121 nan 8.290 nan 0.000 0.488 80 N N 1.053 119.878 118.700 0.209 0.000 2.060 80 N HA -0.205 4.292 4.740 -0.405 0.000 0.195 80 N C 1.406 177.071 175.510 0.257 0.000 1.028 80 N CA 1.670 54.873 53.050 0.255 0.000 0.861 80 N CB -0.224 38.307 38.487 0.073 0.000 1.029 80 N HN 0.377 nan 8.380 nan 0.000 0.428 81 E N -0.606 119.690 120.200 0.160 0.000 2.077 81 E HA -0.149 3.958 4.350 -0.405 0.000 0.193 81 E C 1.694 178.378 176.600 0.139 0.000 0.989 81 E CA 0.776 57.250 56.400 0.124 0.000 0.800 81 E CB -0.351 29.396 29.700 0.078 0.000 0.746 81 E HN 0.486 nan 8.360 nan 0.000 0.452 82 W N 0.152 121.444 121.300 -0.013 0.000 2.354 82 W HA -0.194 4.223 4.660 -0.405 0.000 0.315 82 W C 1.591 178.063 176.519 -0.079 0.000 1.206 82 W CA 1.462 58.746 57.345 -0.102 0.000 1.290 82 W CB -0.494 28.843 29.460 -0.205 0.000 1.152 82 W HN 0.013 nan 8.180 nan 0.000 0.489 83 F N 1.292 121.341 119.950 0.165 0.000 2.095 83 F HA -0.265 4.020 4.527 -0.404 0.000 0.298 83 F C 2.294 178.097 175.800 0.005 0.000 1.104 83 F CA 2.273 60.324 58.000 0.085 0.000 1.232 83 F CB -1.090 38.108 39.000 0.330 0.000 0.987 83 F HN -0.157 nan 8.300 nan 0.000 0.475 84 D N 0.034 120.589 120.400 0.259 0.000 2.178 84 D HA -0.131 4.266 4.640 -0.405 0.000 0.202 84 D C 2.096 178.368 176.300 -0.047 0.000 0.974 84 D CA 1.174 55.278 54.000 0.173 0.000 0.841 84 D CB -0.333 40.589 40.800 0.202 0.000 0.953 84 D HN 0.436 nan 8.370 nan 0.000 0.478 85 K N -0.256 120.055 120.400 -0.149 0.000 2.305 85 K HA 0.061 4.138 4.320 -0.405 0.000 0.199 85 K C 1.578 177.943 176.600 -0.392 0.000 1.047 85 K CA 0.847 57.001 56.287 -0.222 0.000 0.976 85 K CB -0.073 32.318 32.500 -0.182 0.000 0.765 85 K HN -0.132 nan 8.250 nan 0.000 0.474 86 T N 0.249 114.408 114.554 -0.658 0.000 2.976 86 T HA 0.140 4.247 4.350 -0.405 0.000 0.257 86 T C -0.132 173.990 174.700 -0.964 0.000 1.051 86 T CA 0.573 62.074 62.100 -0.998 0.000 1.141 86 T CB -0.059 67.750 68.868 -1.766 0.000 0.881 86 T HN 0.034 nan 8.240 nan 0.000 0.461 87 F N 0.835 120.584 119.950 -0.335 0.000 2.561 87 F HA 0.554 4.838 4.527 -0.404 0.000 0.321 87 F C 0.237 175.731 175.800 -0.510 0.000 1.065 87 F CA -1.677 56.122 58.000 -0.334 0.000 0.934 87 F CB 1.294 40.136 39.000 -0.264 0.000 1.215 87 F HN -0.249 nan 8.300 nan 0.000 0.471 88 R N 1.554 121.934 120.500 -0.200 0.000 2.346 88 R HA 0.442 4.539 4.340 -0.405 0.000 0.311 88 R C -1.939 174.172 176.300 -0.315 0.000 0.983 88 R CA -0.483 55.465 56.100 -0.253 0.000 0.880 88 R CB 0.665 30.908 30.300 -0.095 0.000 1.100 88 R HN 0.613 nan 8.270 nan 0.000 0.453 89 Y N 2.677 122.982 120.300 0.007 0.000 2.327 89 Y HA 0.090 4.398 4.550 -0.404 0.000 0.336 89 Y C 1.284 177.157 175.900 -0.045 0.000 1.035 89 Y CA -0.606 57.466 58.100 -0.047 0.000 1.165 89 Y CB 1.530 39.946 38.460 -0.072 0.000 1.181 89 Y HN 0.787 nan 8.280 nan 0.000 0.494 90 E N 2.379 122.627 120.200 0.080 0.000 2.023 90 E HA -0.191 3.916 4.350 -0.405 0.000 0.196 90 E C -0.050 176.568 176.600 0.030 0.000 1.003 90 E CA 1.798 58.218 56.400 0.033 0.000 0.809 90 E CB 0.229 29.933 29.700 0.007 0.000 0.755 90 E HN 0.794 nan 8.360 nan 0.000 0.449 91 E N -1.396 118.815 120.200 0.019 0.000 2.413 91 E HA 0.424 4.531 4.350 -0.405 0.000 0.277 91 E C -1.112 175.454 176.600 -0.057 0.000 0.958 91 E CA -0.798 55.594 56.400 -0.013 0.000 0.779 91 E CB 1.482 31.160 29.700 -0.036 0.000 1.278 91 E HN -0.060 nan 8.360 nan 0.000 0.456 92 E N 1.147 121.299 120.200 -0.080 0.000 2.218 92 E HA 0.428 4.535 4.350 -0.405 0.000 0.263 92 E C -1.035 175.489 176.600 -0.126 0.000 0.879 92 E CA -0.692 55.623 56.400 -0.141 0.000 0.762 92 E CB 2.164 31.776 29.700 -0.146 0.000 1.166 92 E HN 0.301 nan 8.360 nan 0.000 0.415 93 R N 1.710 122.122 120.500 -0.146 0.000 2.854 93 R HA 0.414 4.511 4.340 -0.405 0.000 0.271 93 R C -0.915 175.280 176.300 -0.173 0.000 0.994 93 R CA -1.174 54.841 56.100 -0.142 0.000 0.945 93 R CB 1.551 31.775 30.300 -0.127 0.000 1.194 93 R HN 0.313 nan 8.270 nan 0.000 0.476 94 L N 1.038 122.138 121.223 -0.205 0.000 2.456 94 L HA 0.371 4.468 4.340 -0.405 0.000 0.272 94 L C 0.148 176.888 176.870 -0.216 0.000 1.189 94 L CA 1.057 55.734 54.840 -0.272 0.000 0.846 94 L CB 0.996 42.796 42.059 -0.432 0.000 1.111 94 L HN 0.777 nan 8.230 nan 0.000 0.475 95 G N 1.622 110.303 108.800 -0.198 0.000 2.949 95 G HA2 0.674 4.391 3.960 -0.405 0.000 0.285 95 G HA3 0.674 4.391 3.960 -0.405 0.000 0.285 95 G C -0.528 174.295 174.900 -0.128 0.000 1.395 95 G CA -0.402 44.608 45.100 -0.149 0.000 0.901 95 G HN 1.199 nan 8.290 nan 0.000 0.519 96 G N -1.397 107.348 108.800 -0.091 0.000 2.777 96 G HA2 -0.082 3.635 3.960 -0.405 0.000 0.686 96 G HA3 -0.082 3.635 3.960 -0.405 0.000 0.686 96 G C 0.545 175.418 174.900 -0.046 0.000 1.177 96 G CA 0.457 45.521 45.100 -0.059 0.000 0.775 96 G HN 0.800 nan 8.290 nan 0.000 0.613 97 Q N 1.172 120.958 119.800 -0.024 0.000 2.045 97 Q HA -0.117 3.980 4.340 -0.405 0.000 0.206 97 Q C 3.222 179.224 176.000 0.004 0.000 0.991 97 Q CA 2.786 58.585 55.803 -0.006 0.000 0.851 97 Q CB -0.197 28.552 28.738 0.017 0.000 0.911 97 Q HN 1.318 nan 8.270 nan 0.000 0.418 98 A N 0.898 123.725 122.820 0.013 0.000 1.940 98 A HA -0.128 3.949 4.320 -0.405 0.000 0.219 98 A C 2.277 179.898 177.584 0.061 0.000 1.176 98 A CA 1.728 53.779 52.037 0.024 0.000 0.631 98 A CB -1.174 17.828 19.000 0.004 0.000 0.814 98 A HN 0.496 nan 8.150 nan 0.000 0.446 99 G N -0.246 108.576 108.800 0.036 0.000 2.394 99 G HA2 -0.092 3.625 3.960 -0.405 0.000 0.214 99 G HA3 -0.092 3.625 3.960 -0.405 0.000 0.214 99 G C 1.514 176.348 174.900 -0.110 0.000 1.176 99 G CA 0.979 46.057 45.100 -0.037 0.000 0.786 99 G HN 0.446 nan 8.290 nan 0.000 0.533 100 I N 0.527 121.038 120.570 -0.099 0.000 2.286 100 I HA -0.097 3.830 4.170 -0.405 0.000 0.248 100 I C 2.584 178.680 176.117 -0.034 0.000 1.115 100 I CA 0.708 61.958 61.300 -0.084 0.000 1.392 100 I CB -0.087 37.865 38.000 -0.079 0.000 1.065 100 I HN 0.141 nan 8.210 nan 0.000 0.418 101 I N 0.435 121.002 120.570 -0.006 0.000 2.252 101 I HA -0.265 3.662 4.170 -0.405 0.000 0.245 101 I C 2.769 178.909 176.117 0.039 0.000 1.102 101 I CA 1.213 62.523 61.300 0.017 0.000 1.385 101 I CB -0.451 37.565 38.000 0.026 0.000 1.064 101 I HN 0.169 nan 8.210 nan 0.000 0.414 102 A N 1.012 123.873 122.820 0.068 0.000 1.883 102 A HA -0.255 3.823 4.320 -0.405 0.000 0.217 102 A C 2.071 179.718 177.584 0.106 0.000 1.186 102 A CA 2.191 54.297 52.037 0.114 0.000 0.624 102 A CB -0.730 18.417 19.000 0.246 0.000 0.822 102 A HN 0.405 nan 8.150 nan 0.000 0.444 103 N N -0.411 118.333 118.700 0.074 0.000 2.120 103 N HA -0.096 4.401 4.740 -0.405 0.000 0.188 103 N C 1.779 177.304 175.510 0.025 0.000 1.024 103 N CA 1.889 54.964 53.050 0.041 0.000 0.852 103 N CB -0.847 37.621 38.487 -0.032 0.000 1.003 103 N HN 0.510 nan 8.380 nan 0.000 0.424 104 T N 1.791 116.353 114.554 0.014 0.000 2.684 104 T HA -0.043 4.064 4.350 -0.405 0.000 0.267 104 T C 2.063 176.783 174.700 0.033 0.000 1.036 104 T CA 0.814 62.923 62.100 0.017 0.000 1.148 104 T CB -0.291 68.585 68.868 0.012 0.000 0.863 104 T HN 0.158 nan 8.240 nan 0.000 0.436 105 L N 0.689 121.936 121.223 0.040 0.000 2.093 105 L HA -0.035 4.062 4.340 -0.405 0.000 0.208 105 L C 3.030 179.917 176.870 0.029 0.000 1.085 105 L CA 1.067 55.930 54.840 0.038 0.000 0.755 105 L CB -0.682 41.399 42.059 0.037 0.000 0.904 105 L HN 0.238 nan 8.230 nan 0.000 0.435 106 A N 0.420 123.263 122.820 0.038 0.000 1.969 106 A HA -0.076 4.001 4.320 -0.405 0.000 0.218 106 A C 2.408 180.008 177.584 0.027 0.000 1.169 106 A CA 1.540 53.599 52.037 0.036 0.000 0.635 106 A CB -1.067 17.968 19.000 0.058 0.000 0.810 106 A HN 0.428 nan 8.150 nan 0.000 0.445 107 G N -0.203 108.613 108.800 0.027 0.000 2.408 107 G HA2 -0.108 3.609 3.960 -0.405 0.000 0.217 107 G HA3 -0.108 3.609 3.960 -0.405 0.000 0.217 107 G C 1.411 176.323 174.900 0.021 0.000 1.150 107 G CA 0.909 46.021 45.100 0.020 0.000 0.776 107 G HN 0.446 nan 8.290 nan 0.000 0.542 108 L N -0.489 120.749 121.223 0.026 0.000 2.465 108 L HA 0.120 4.217 4.340 -0.405 0.000 0.224 108 L C 0.987 177.857 176.870 0.000 0.000 1.145 108 L CA 0.340 55.195 54.840 0.025 0.000 0.834 108 L CB -0.122 41.964 42.059 0.044 0.000 0.944 108 L HN 0.186 nan 8.230 nan 0.000 0.451 109 K N 0.930 121.330 120.400 -0.001 0.000 3.125 109 K HA -0.196 3.881 4.320 -0.405 0.000 0.268 109 K C 0.278 176.856 176.600 -0.037 0.000 1.078 109 K CA 0.531 56.810 56.287 -0.013 0.000 0.775 109 K CB -2.005 30.488 32.500 -0.012 0.000 1.253 109 K HN 0.515 nan 8.250 nan 0.000 0.486 110 I N -2.875 117.671 120.570 -0.039 0.000 3.327 110 I HA 0.041 3.968 4.170 -0.405 0.000 0.280 110 I C 1.921 178.012 176.117 -0.044 0.000 1.207 110 I CA -0.420 60.842 61.300 -0.064 0.000 1.280 110 I CB 0.497 38.459 38.000 -0.063 0.000 1.417 110 I HN 0.140 nan 8.210 nan 0.000 0.639 111 R N 1.284 121.759 120.500 -0.042 0.000 2.083 111 R HA -0.056 4.041 4.340 -0.405 0.000 0.237 111 R C 0.341 176.629 176.300 -0.020 0.000 1.137 111 R CA 1.740 57.831 56.100 -0.016 0.000 0.951 111 R CB 0.107 30.410 30.300 0.005 0.000 0.851 111 R HN 0.766 nan 8.270 nan 0.000 0.434 112 K N -0.440 119.940 120.400 -0.033 0.000 2.550 112 K HA 0.275 4.352 4.320 -0.405 0.000 0.252 112 K C -1.962 174.609 176.600 -0.048 0.000 0.943 112 K CA -0.648 55.607 56.287 -0.052 0.000 0.806 112 K CB 2.407 34.850 32.500 -0.094 0.000 1.289 112 K HN -0.080 nan 8.250 nan 0.000 0.435 113 V N 5.401 125.292 119.914 -0.039 0.000 2.531 113 V HA 0.534 4.411 4.120 -0.405 0.000 0.301 113 V C -0.573 175.501 176.094 -0.033 0.000 1.034 113 V CA -0.731 61.558 62.300 -0.018 0.000 0.865 113 V CB 1.481 33.312 31.823 0.015 0.000 0.995 113 V HN 0.634 nan 8.190 nan 0.000 0.424 114 I N 3.913 124.464 120.570 -0.032 0.000 2.418 114 I HA 0.787 4.714 4.170 -0.405 0.000 0.287 114 I C 0.190 176.263 176.117 -0.073 0.000 1.008 114 I CA -0.541 60.749 61.300 -0.018 0.000 1.104 114 I CB 1.966 39.972 38.000 0.010 0.000 1.264 114 I HN 0.680 nan 8.210 nan 0.000 0.438 115 A N 5.804 128.577 122.820 -0.077 0.000 2.337 115 A HA 0.747 4.824 4.320 -0.405 0.000 0.329 115 A C -1.667 175.848 177.584 -0.114 0.000 1.146 115 A CA -0.416 51.536 52.037 -0.142 0.000 0.800 115 A CB 1.130 20.102 19.000 -0.047 0.000 1.220 115 A HN 0.653 nan 8.150 nan 0.000 0.472 116 Y N 0.803 120.896 120.300 -0.344 0.000 2.406 116 Y HA 0.636 4.942 4.550 -0.406 0.000 0.340 116 Y C -0.211 175.649 175.900 -0.067 0.000 0.975 116 Y CA -0.143 57.814 58.100 -0.239 0.000 1.056 116 Y CB 2.221 40.502 38.460 -0.299 0.000 1.210 116 Y HN 0.792 nan 8.280 nan 0.000 0.448 117 T N 7.389 121.518 114.554 -0.708 0.000 2.952 117 T HA 0.377 4.484 4.350 -0.405 0.000 0.305 117 T C -2.475 171.680 174.700 -0.909 0.000 1.064 117 T CA -2.161 59.601 62.100 -0.563 0.000 1.008 117 T CB 1.852 70.640 68.868 -0.133 0.000 1.078 117 T HN 0.508 nan 8.240 nan 0.000 0.459 118 P HA 0.115 nan 4.420 nan 0.000 0.230 118 P C -0.302 176.651 177.300 -0.578 0.000 1.158 118 P CA 0.450 63.140 63.100 -0.684 0.000 0.769 118 P CB -0.125 31.101 31.700 -0.790 0.000 0.807 119 F N 0.403 120.344 119.950 -0.016 0.000 2.403 119 F HA 0.460 4.744 4.527 -0.404 0.000 0.355 119 F C 0.237 176.035 175.800 -0.004 0.000 1.119 119 F CA -1.336 56.676 58.000 0.019 0.000 1.007 119 F CB 1.302 40.323 39.000 0.035 0.000 1.194 119 F HN -0.341 nan 8.300 nan 0.000 0.443 120 L N 6.789 128.081 121.223 0.116 0.000 2.480 120 L HA 0.527 4.624 4.340 -0.405 0.000 0.253 120 L C -2.597 174.320 176.870 0.078 0.000 1.324 120 L CA -1.983 52.869 54.840 0.020 0.000 0.916 120 L CB 0.817 42.738 42.059 -0.229 0.000 1.160 120 L HN 0.156 nan 8.230 nan 0.000 0.503 121 P HA 0.094 nan 4.420 nan 0.000 0.274 121 P C 0.184 177.485 177.300 0.001 0.000 1.256 121 P CA -0.334 62.811 63.100 0.075 0.000 0.795 121 P CB 1.126 32.859 31.700 0.055 0.000 1.038 122 K N 1.213 121.510 120.400 -0.172 0.000 2.097 122 K HA -0.176 3.901 4.320 -0.405 0.000 0.206 122 K C 2.243 178.691 176.600 -0.255 0.000 1.049 122 K CA 1.273 57.240 56.287 -0.533 0.000 0.933 122 K CB -0.194 31.686 32.500 -1.034 0.000 0.717 122 K HN 0.164 nan 8.250 nan 0.000 0.442 123 R N 0.343 120.754 120.500 -0.148 0.000 2.105 123 R HA -0.142 3.955 4.340 -0.405 0.000 0.239 123 R C 2.304 178.575 176.300 -0.048 0.000 1.135 123 R CA 1.377 57.423 56.100 -0.089 0.000 0.967 123 R CB -0.221 30.041 30.300 -0.064 0.000 0.861 123 R HN 0.285 nan 8.270 nan 0.000 0.442 124 L N -0.109 121.110 121.223 -0.008 0.000 2.049 124 L HA 0.128 4.225 4.340 -0.405 0.000 0.203 124 L C 2.171 179.137 176.870 0.159 0.000 1.074 124 L CA 2.016 56.884 54.840 0.047 0.000 0.749 124 L CB -0.758 41.353 42.059 0.087 0.000 0.907 124 L HN 0.156 nan 8.230 nan 0.000 0.439 125 A N -0.600 122.312 122.820 0.153 0.000 1.986 125 A HA -0.253 3.824 4.320 -0.405 0.000 0.220 125 A C 2.112 179.833 177.584 0.229 0.000 1.171 125 A CA 2.018 54.179 52.037 0.206 0.000 0.640 125 A CB -0.728 18.337 19.000 0.109 0.000 0.811 125 A HN 0.667 nan 8.150 nan 0.000 0.451 126 E N -0.617 119.640 120.200 0.095 0.000 2.418 126 E HA -0.000 4.107 4.350 -0.405 0.000 0.197 126 E C 1.347 177.982 176.600 0.059 0.000 1.026 126 E CA 0.372 56.809 56.400 0.061 0.000 0.862 126 E CB -0.135 29.557 29.700 -0.014 0.000 0.799 126 E HN 0.655 nan 8.360 nan 0.000 0.518 127 L N 0.024 121.272 121.223 0.043 0.000 2.529 127 L HA 0.109 4.206 4.340 -0.405 0.000 0.223 127 L C 0.378 177.173 176.870 -0.125 0.000 1.113 127 L CA -0.270 54.529 54.840 -0.069 0.000 0.861 127 L CB 0.094 42.058 42.059 -0.158 0.000 1.012 127 L HN -0.004 nan 8.230 nan 0.000 0.461 128 F N 0.817 120.754 119.950 -0.023 0.000 2.518 128 F HA 0.083 4.365 4.527 -0.407 0.000 0.359 128 F C 1.064 176.860 175.800 -0.005 0.000 1.118 128 F CA -0.152 57.841 58.000 -0.011 0.000 1.287 128 F CB 0.281 39.280 39.000 -0.001 0.000 1.132 128 F HN -0.223 nan 8.300 nan 0.000 0.587 129 K N 2.519 123.017 120.400 0.163 0.000 2.276 129 K HA 0.110 4.187 4.320 -0.405 0.000 0.259 129 K C -0.086 176.581 176.600 0.112 0.000 1.001 129 K CA -0.345 56.001 56.287 0.099 0.000 0.927 129 K CB 0.398 32.935 32.500 0.061 0.000 0.969 129 K HN 0.254 nan 8.250 nan 0.000 0.490 130 K N 0.788 121.232 120.400 0.072 0.000 2.448 130 K HA 0.132 4.210 4.320 -0.405 0.000 0.278 130 K C 0.950 177.585 176.600 0.059 0.000 1.009 130 K CA 1.120 57.444 56.287 0.063 0.000 0.995 130 K CB 0.608 33.134 32.500 0.044 0.000 0.917 130 K HN 0.831 nan 8.250 nan 0.000 0.481 131 G N 0.923 109.757 108.800 0.055 0.000 2.238 131 G HA2 -0.241 3.476 3.960 -0.405 0.000 0.217 131 G HA3 -0.241 3.476 3.960 -0.405 0.000 0.217 131 G C -0.033 174.896 174.900 0.048 0.000 0.996 131 G CA -0.122 45.005 45.100 0.045 0.000 0.632 131 G HN 0.406 nan 8.290 nan 0.000 0.503 132 V N 2.977 122.933 119.914 0.070 0.000 2.508 132 V HA 0.518 4.395 4.120 -0.405 0.000 0.281 132 V C 1.037 177.143 176.094 0.019 0.000 1.041 132 V CA 0.055 62.388 62.300 0.054 0.000 1.016 132 V CB 1.178 33.067 31.823 0.111 0.000 0.984 132 V HN 0.365 nan 8.190 nan 0.000 0.478 133 L N 4.711 125.950 121.223 0.025 0.000 2.365 133 L HA 0.640 4.737 4.340 -0.405 0.000 0.267 133 L C -0.867 176.091 176.870 0.148 0.000 1.033 133 L CA -0.820 54.071 54.840 0.086 0.000 0.802 133 L CB 1.487 43.596 42.059 0.083 0.000 1.267 133 L HN 0.600 nan 8.230 nan 0.000 0.457 134 Y N 1.569 121.920 120.300 0.085 0.000 2.504 134 Y HA 0.438 4.745 4.550 -0.405 0.000 0.344 134 Y C -2.593 173.455 175.900 0.248 0.000 1.023 134 Y CA -2.137 56.028 58.100 0.109 0.000 1.020 134 Y CB 2.537 40.978 38.460 -0.032 0.000 1.282 134 Y HN 0.238 nan 8.280 nan 0.000 0.454 135 P HA 0.242 nan 4.420 nan 0.000 0.276 135 P C -1.336 175.915 177.300 -0.080 0.000 1.235 135 P CA 0.104 63.200 63.100 -0.007 0.000 0.772 135 P CB 1.647 33.349 31.700 0.002 0.000 0.871 136 V N 4.364 124.185 119.914 -0.155 0.000 2.623 136 V HA 0.185 4.062 4.120 -0.405 0.000 0.304 136 V C 0.096 176.019 176.094 -0.284 0.000 1.054 136 V CA -0.869 61.359 62.300 -0.119 0.000 0.882 136 V CB 2.487 34.292 31.823 -0.031 0.000 1.002 136 V HN 0.219 nan 8.190 nan 0.000 0.424 137 V N 4.359 124.099 119.914 -0.291 0.000 2.408 137 V HA 0.332 4.209 4.120 -0.405 0.000 0.267 137 V C 0.273 176.237 176.094 -0.217 0.000 1.047 137 V CA -0.229 61.829 62.300 -0.404 0.000 0.937 137 V CB 0.887 32.481 31.823 -0.382 0.000 0.999 137 V HN 0.909 nan 8.190 nan 0.000 0.472 138 E N 4.682 124.760 120.200 -0.204 0.000 2.376 138 E HA 0.303 4.411 4.350 -0.405 0.000 0.236 138 E C -0.116 176.434 176.600 -0.084 0.000 0.962 138 E CA -0.394 55.937 56.400 -0.115 0.000 0.768 138 E CB 0.451 30.089 29.700 -0.103 0.000 1.236 138 E HN 0.783 nan 8.360 nan 0.000 0.431 139 N N 1.832 120.500 118.700 -0.052 0.000 2.806 139 N HA -0.193 4.304 4.740 -0.405 0.000 0.248 139 N C 0.620 176.133 175.510 0.005 0.000 1.081 139 N CA 0.632 53.672 53.050 -0.017 0.000 0.680 139 N CB -0.774 37.702 38.487 -0.017 0.000 0.941 139 N HN 0.846 nan 8.380 nan 0.000 0.554 140 G N -0.667 108.154 108.800 0.035 0.000 2.180 140 G HA2 -0.337 3.380 3.960 -0.405 0.000 0.263 140 G HA3 -0.337 3.380 3.960 -0.405 0.000 0.263 140 G C -0.107 174.895 174.900 0.171 0.000 0.989 140 G CA 1.001 46.196 45.100 0.159 0.000 0.692 140 G HN 0.598 nan 8.290 nan 0.000 0.526 141 E N -1.111 119.075 120.200 -0.024 0.000 2.222 141 E HA 0.624 4.731 4.350 -0.405 0.000 0.267 141 E C -0.232 176.175 176.600 -0.323 0.000 0.884 141 E CA -1.015 55.345 56.400 -0.068 0.000 0.764 141 E CB 1.950 31.624 29.700 -0.044 0.000 1.169 141 E HN 0.236 nan 8.360 nan 0.000 0.413 142 L N 3.496 124.506 121.223 -0.355 0.000 2.313 142 L HA 0.202 4.299 4.340 -0.405 0.000 0.282 142 L C -0.922 175.650 176.870 -0.495 0.000 1.092 142 L CA 0.305 54.811 54.840 -0.557 0.000 0.831 142 L CB 0.227 42.011 42.059 -0.458 0.000 1.159 142 L HN 0.399 nan 8.230 nan 0.000 0.442 143 Q N 4.458 123.943 119.800 -0.525 0.000 2.351 143 Q HA 0.471 4.569 4.340 -0.405 0.000 0.273 143 Q C -1.400 174.230 176.000 -0.616 0.000 1.077 143 Q CA -0.449 55.083 55.803 -0.452 0.000 0.843 143 Q CB 2.062 30.673 28.738 -0.213 0.000 1.367 143 Q HN 0.505 nan 8.270 nan 0.000 0.449 144 F N 0.788 120.731 119.950 -0.012 0.000 2.444 144 F HA 0.459 4.746 4.527 -0.400 0.000 0.342 144 F C 0.525 176.339 175.800 0.024 0.000 1.121 144 F CA -0.720 57.291 58.000 0.017 0.000 0.997 144 F CB 1.177 40.197 39.000 0.033 0.000 1.130 144 F HN -0.043 nan 8.300 nan 0.000 0.454 145 K N 2.756 123.277 120.400 0.203 0.000 2.340 145 K HA 0.512 4.589 4.320 -0.405 0.000 0.244 145 K C -2.829 173.841 176.600 0.118 0.000 0.973 145 K CA -2.548 53.812 56.287 0.121 0.000 0.828 145 K CB 1.617 34.156 32.500 0.066 0.000 1.226 145 K HN 0.152 nan 8.250 nan 0.000 0.437 146 P HA 0.072 nan 4.420 nan 0.000 0.262 146 P C 0.884 178.201 177.300 0.028 0.000 1.182 146 P CA 0.214 63.346 63.100 0.054 0.000 0.761 146 P CB 0.360 32.087 31.700 0.045 0.000 0.795 147 I N 2.954 123.517 120.570 -0.011 0.000 2.454 147 I HA -0.321 3.606 4.170 -0.405 0.000 0.254 147 I C 1.455 177.513 176.117 -0.098 0.000 1.156 147 I CA 1.584 62.807 61.300 -0.129 0.000 1.433 147 I CB 0.116 37.897 38.000 -0.366 0.000 1.082 147 I HN 0.331 nan 8.210 nan 0.000 0.432 148 Q N 0.698 120.506 119.800 0.014 0.000 2.291 148 Q HA -0.202 3.895 4.340 -0.405 0.000 0.206 148 Q C 1.594 177.700 176.000 0.175 0.000 0.976 148 Q CA 1.428 57.293 55.803 0.103 0.000 0.875 148 Q CB -0.100 28.697 28.738 0.099 0.000 0.927 148 Q HN 0.598 nan 8.270 nan 0.000 0.450 149 E N -0.961 119.276 120.200 0.061 0.000 2.460 149 E HA 0.197 4.304 4.350 -0.405 0.000 0.200 149 E C 0.921 177.373 176.600 -0.246 0.000 1.011 149 E CA 0.391 56.777 56.400 -0.023 0.000 0.912 149 E CB 0.417 30.104 29.700 -0.023 0.000 0.953 149 E HN 0.272 nan 8.360 nan 0.000 0.494 150 A N 1.001 123.698 122.820 -0.206 0.000 2.307 150 A HA 0.095 4.172 4.320 -0.405 0.000 0.218 150 A C 0.397 177.754 177.584 -0.379 0.000 1.228 150 A CA -0.348 51.521 52.037 -0.279 0.000 0.857 150 A CB -0.640 18.242 19.000 -0.198 0.000 0.897 150 A HN 0.315 nan 8.150 nan 0.000 0.495 151 Y N -1.287 118.907 120.300 -0.177 0.000 2.385 151 Y HA 0.569 4.876 4.550 -0.405 0.000 0.346 151 Y C 0.271 176.127 175.900 -0.074 0.000 1.270 151 Y CA -0.948 57.058 58.100 -0.156 0.000 1.472 151 Y CB 0.426 38.829 38.460 -0.095 0.000 1.354 151 Y HN 0.031 nan 8.280 nan 0.000 0.611 152 R N 1.687 122.287 120.500 0.167 0.000 2.360 152 R HA 0.216 4.313 4.340 -0.405 0.000 0.318 152 R C -0.874 175.553 176.300 0.213 0.000 0.950 152 R CA -1.017 55.169 56.100 0.143 0.000 0.837 152 R CB 1.358 31.718 30.300 0.098 0.000 1.165 152 R HN 0.630 nan 8.270 nan 0.000 0.458 153 E N 0.513 120.850 120.200 0.228 0.000 2.383 153 E HA 0.231 4.338 4.350 -0.405 0.000 0.264 153 E C 1.089 177.754 176.600 0.108 0.000 1.050 153 E CA 1.272 57.766 56.400 0.157 0.000 0.896 153 E CB 1.039 30.818 29.700 0.131 0.000 0.982 153 E HN 0.737 nan 8.360 nan 0.000 0.424 154 G N 3.372 112.222 108.800 0.085 0.000 2.258 154 G HA2 -0.241 3.476 3.960 -0.405 0.000 0.233 154 G HA3 -0.241 3.476 3.960 -0.405 0.000 0.233 154 G C 0.049 175.003 174.900 0.090 0.000 1.006 154 G CA 0.062 45.208 45.100 0.075 0.000 0.620 154 G HN 0.581 nan 8.290 nan 0.000 0.511 155 D N 3.132 123.601 120.400 0.115 0.000 2.443 155 D HA 0.416 4.813 4.640 -0.405 0.000 0.239 155 D C -1.429 174.947 176.300 0.127 0.000 1.136 155 D CA -0.645 53.447 54.000 0.152 0.000 0.879 155 D CB 0.974 41.885 40.800 0.185 0.000 1.195 155 D HN 0.254 nan 8.370 nan 0.000 0.443 156 P HA 0.034 nan 4.420 nan 0.000 0.269 156 P C -0.560 176.789 177.300 0.082 0.000 1.215 156 P CA -0.484 62.649 63.100 0.055 0.000 0.780 156 P CB 0.593 32.252 31.700 -0.069 0.000 0.898 157 L N 2.759 124.048 121.223 0.109 0.000 2.301 157 L HA 0.343 4.441 4.340 -0.405 0.000 0.278 157 L C 0.362 177.339 176.870 0.178 0.000 1.022 157 L CA -0.480 54.426 54.840 0.110 0.000 0.854 157 L CB 0.282 42.386 42.059 0.076 0.000 1.226 157 L HN 0.251 nan 8.230 nan 0.000 0.429 158 K N 6.022 126.471 120.400 0.083 0.000 2.273 158 K HA 0.480 4.557 4.320 -0.405 0.000 0.287 158 K C -1.151 175.442 176.600 -0.012 0.000 1.089 158 K CA -0.170 56.122 56.287 0.008 0.000 0.909 158 K CB 0.215 32.665 32.500 -0.083 0.000 1.123 158 K HN 0.621 nan 8.250 nan 0.000 0.473 159 I N 3.911 124.481 120.570 0.001 0.000 2.447 159 I HA 0.206 4.133 4.170 -0.405 0.000 0.287 159 I C -0.680 175.365 176.117 -0.120 0.000 1.023 159 I CA -0.860 60.386 61.300 -0.090 0.000 1.083 159 I CB 1.939 39.870 38.000 -0.114 0.000 1.245 159 I HN 0.566 nan 8.210 nan 0.000 0.434 160 N N 6.274 124.879 118.700 -0.158 0.000 2.438 160 N HA 0.501 4.998 4.740 -0.405 0.000 0.282 160 N C -0.857 174.524 175.510 -0.216 0.000 1.037 160 N CA -0.849 52.106 53.050 -0.160 0.000 0.942 160 N CB 1.212 39.616 38.487 -0.137 0.000 1.136 160 N HN 0.413 nan 8.380 nan 0.000 0.481 161 R N 2.235 122.604 120.500 -0.217 0.000 2.387 161 R HA 0.466 4.563 4.340 -0.405 0.000 0.314 161 R C -0.787 175.378 176.300 -0.225 0.000 0.958 161 R CA -0.769 55.145 56.100 -0.309 0.000 0.846 161 R CB 1.358 31.435 30.300 -0.372 0.000 1.147 161 R HN 0.390 nan 8.270 nan 0.000 0.447 162 I N 4.117 124.507 120.570 -0.298 0.000 2.362 162 I HA 0.298 4.225 4.170 -0.405 0.000 0.289 162 I C -0.427 175.563 176.117 -0.211 0.000 0.994 162 I CA -0.785 60.438 61.300 -0.127 0.000 1.158 162 I CB 0.907 38.847 38.000 -0.099 0.000 1.315 162 I HN 0.495 nan 8.210 nan 0.000 0.451 163 F N 4.354 124.384 119.950 0.133 0.000 2.361 163 F HA 0.355 4.639 4.527 -0.404 0.000 0.364 163 F C 0.868 176.782 175.800 0.191 0.000 1.120 163 F CA -0.567 57.533 58.000 0.166 0.000 1.102 163 F CB 1.005 40.166 39.000 0.269 0.000 1.183 163 F HN 0.399 nan 8.300 nan 0.000 0.476 164 E N 4.287 124.602 120.200 0.191 0.000 2.227 164 E HA 0.417 4.524 4.350 -0.405 0.000 0.282 164 E C -1.005 175.693 176.600 0.164 0.000 1.015 164 E CA -0.619 55.818 56.400 0.061 0.000 0.823 164 E CB 1.229 30.918 29.700 -0.019 0.000 1.081 164 E HN 0.438 nan 8.360 nan 0.000 0.396 165 F N -0.188 119.817 119.950 0.091 0.000 2.577 165 F HA 0.652 4.936 4.527 -0.404 0.000 0.318 165 F C -0.286 175.550 175.800 0.060 0.000 1.065 165 F CA -1.344 56.700 58.000 0.073 0.000 0.929 165 F CB 1.103 40.144 39.000 0.068 0.000 1.237 165 F HN 0.086 nan 8.300 nan 0.000 0.468 166 R N 1.264 121.905 120.500 0.235 0.000 2.664 166 R HA 0.353 4.450 4.340 -0.405 0.000 0.286 166 R C -0.685 175.731 176.300 0.193 0.000 0.967 166 R CA -1.279 54.903 56.100 0.136 0.000 0.933 166 R CB 1.988 32.343 30.300 0.093 0.000 1.146 166 R HN 0.751 nan 8.270 nan 0.000 0.468 167 K N 0.633 121.114 120.400 0.136 0.000 2.550 167 K HA -0.077 4.000 4.320 -0.405 0.000 0.280 167 K C 0.698 177.358 176.600 0.101 0.000 0.987 167 K CA 1.632 57.992 56.287 0.122 0.000 1.048 167 K CB 0.168 32.714 32.500 0.077 0.000 0.879 167 K HN 0.815 nan 8.250 nan 0.000 0.491 168 G N 3.024 111.882 108.800 0.096 0.000 2.234 168 G HA2 -0.248 3.469 3.960 -0.405 0.000 0.235 168 G HA3 -0.248 3.469 3.960 -0.405 0.000 0.235 168 G C 0.071 175.020 174.900 0.082 0.000 0.997 168 G CA 0.023 45.166 45.100 0.071 0.000 0.623 168 G HN 0.522 nan 8.290 nan 0.000 0.514 169 L N 0.842 122.137 121.223 0.120 0.000 2.456 169 L HA 0.443 4.540 4.340 -0.405 0.000 0.272 169 L C 0.746 177.711 176.870 0.159 0.000 1.189 169 L CA 0.250 55.174 54.840 0.141 0.000 0.846 169 L CB 0.675 42.837 42.059 0.172 0.000 1.111 169 L HN 0.071 nan 8.230 nan 0.000 0.475 170 K N 3.173 123.662 120.400 0.149 0.000 2.316 170 K HA 0.691 4.768 4.320 -0.405 0.000 0.251 170 K C -1.119 175.610 176.600 0.215 0.000 0.934 170 K CA -0.554 55.789 56.287 0.093 0.000 0.802 170 K CB 2.326 34.841 32.500 0.024 0.000 1.171 170 K HN 0.388 nan 8.250 nan 0.000 0.426 171 F N -1.287 118.660 119.950 -0.005 0.000 2.711 171 F HA 0.550 4.834 4.527 -0.405 0.000 0.313 171 F C -1.377 174.418 175.800 -0.008 0.000 1.141 171 F CA -1.321 56.678 58.000 -0.003 0.000 0.941 171 F CB 1.129 40.125 39.000 -0.005 0.000 1.349 171 F HN 0.100 nan 8.300 nan 0.000 0.464 172 K N 1.749 122.233 120.400 0.140 0.000 2.307 172 K HA 0.562 4.639 4.320 -0.405 0.000 0.263 172 K C -1.703 174.969 176.600 0.121 0.000 0.973 172 K CA -0.886 55.415 56.287 0.024 0.000 0.846 172 K CB 2.324 34.849 32.500 0.041 0.000 1.100 172 K HN 0.650 nan 8.250 nan 0.000 0.438 173 L N 3.766 125.009 121.223 0.033 0.000 2.287 173 L HA 0.291 4.388 4.340 -0.405 0.000 0.280 173 L C 0.715 177.608 176.870 0.038 0.000 1.055 173 L CA 0.926 55.816 54.840 0.084 0.000 0.863 173 L CB -0.026 42.084 42.059 0.084 0.000 1.245 173 L HN 0.970 nan 8.230 nan 0.000 0.432 174 G N 3.916 112.747 108.800 0.051 0.000 2.675 174 G HA2 -0.320 3.398 3.960 -0.405 0.000 0.312 174 G HA3 -0.320 3.398 3.960 -0.405 0.000 0.312 174 G C 0.358 175.268 174.900 0.016 0.000 1.186 174 G CA 0.514 45.633 45.100 0.032 0.000 0.965 174 G HN 0.577 nan 8.290 nan 0.000 0.548 175 D N 2.349 122.751 120.400 0.002 0.000 3.068 175 D HA 0.365 4.762 4.640 -0.405 0.000 0.327 175 D C -0.024 176.261 176.300 -0.024 0.000 1.361 175 D CA 0.201 54.196 54.000 -0.008 0.000 0.877 175 D CB 0.749 41.546 40.800 -0.006 0.000 1.088 175 D HN 0.534 nan 8.370 nan 0.000 0.489 176 E N 0.773 120.950 120.200 -0.039 0.000 2.294 176 E HA 0.162 4.269 4.350 -0.405 0.000 0.272 176 E C -1.091 175.434 176.600 -0.125 0.000 0.896 176 E CA -0.407 55.950 56.400 -0.071 0.000 0.802 176 E CB 1.551 31.209 29.700 -0.069 0.000 1.267 176 E HN -0.171 nan 8.360 nan 0.000 0.406 177 T N 4.839 119.315 114.554 -0.130 0.000 2.832 177 T HA 0.379 4.486 4.350 -0.405 0.000 0.296 177 T C 0.216 174.749 174.700 -0.278 0.000 0.968 177 T CA 0.067 62.058 62.100 -0.183 0.000 1.107 177 T CB 0.189 68.987 68.868 -0.116 0.000 0.916 177 T HN 0.339 nan 8.240 nan 0.000 0.517 178 I N 2.596 122.868 120.570 -0.496 0.000 2.433 178 I HA 0.348 4.275 4.170 -0.405 0.000 0.292 178 I C 0.220 176.078 176.117 -0.433 0.000 1.001 178 I CA -0.614 60.340 61.300 -0.576 0.000 1.119 178 I CB 1.955 39.358 38.000 -0.994 0.000 1.289 178 I HN 0.551 nan 8.210 nan 0.000 0.438 179 E N 7.032 127.103 120.200 -0.216 0.000 2.155 179 E HA 0.423 4.530 4.350 -0.405 0.000 0.264 179 E C -0.790 175.793 176.600 -0.028 0.000 0.886 179 E CA -0.741 55.607 56.400 -0.086 0.000 0.752 179 E CB 1.298 30.967 29.700 -0.051 0.000 1.133 179 E HN 0.493 nan 8.360 nan 0.000 0.414 180 I N 7.504 128.106 120.570 0.054 0.000 2.662 180 I HA 0.003 3.930 4.170 -0.405 0.000 0.285 180 I C -1.327 174.840 176.117 0.082 0.000 1.161 180 I CA -1.094 60.260 61.300 0.091 0.000 1.415 180 I CB 0.677 38.782 38.000 0.174 0.000 1.385 180 I HN 0.500 nan 8.210 nan 0.000 0.552 181 P HA -0.059 nan 4.420 nan 0.000 0.222 181 P C -0.440 176.910 177.300 0.084 0.000 1.153 181 P CA 1.108 64.241 63.100 0.055 0.000 0.798 181 P CB 0.242 31.961 31.700 0.032 0.000 0.796 182 N N -2.058 116.725 118.700 0.138 0.000 2.708 182 N HA 0.130 4.628 4.740 -0.405 0.000 0.257 182 N C -1.058 174.578 175.510 0.211 0.000 1.373 182 N CA -0.556 52.577 53.050 0.138 0.000 0.843 182 N CB 0.778 39.322 38.487 0.096 0.000 1.503 182 N HN -0.318 nan 8.380 nan 0.000 0.504 183 S N -1.072 114.682 115.700 0.089 0.000 2.585 183 S HA 0.709 4.936 4.470 -0.405 0.000 0.273 183 S C 0.546 174.997 174.600 -0.249 0.000 1.339 183 S CA 0.498 58.666 58.200 -0.055 0.000 1.028 183 S CB 0.770 63.923 63.200 -0.078 0.000 0.906 183 S HN 0.895 nan 8.310 nan 0.000 0.528 184 G N 1.031 109.295 108.800 -0.893 0.000 2.341 184 G HA2 0.541 4.258 3.960 -0.405 0.000 0.299 184 G HA3 0.541 4.258 3.960 -0.405 0.000 0.299 184 G C -1.928 172.230 174.900 -1.237 0.000 1.274 184 G CA -1.025 43.564 45.100 -0.852 0.000 0.853 184 G HN 0.786 nan 8.290 nan 0.000 0.493 185 R N -1.487 118.738 120.500 -0.459 0.000 2.725 185 R HA 0.761 4.858 4.340 -0.405 0.000 0.277 185 R C -2.001 174.535 176.300 0.393 0.000 0.987 185 R CA -0.920 55.149 56.100 -0.052 0.000 0.901 185 R CB 2.260 32.538 30.300 -0.037 0.000 1.207 185 R HN 0.524 nan 8.270 nan 0.000 0.463 186 F N 3.432 123.622 119.950 0.401 0.000 2.426 186 F HA 0.545 4.830 4.527 -0.404 0.000 0.348 186 F C -0.993 175.001 175.800 0.322 0.000 1.124 186 F CA -1.084 57.118 58.000 0.336 0.000 1.008 186 F CB 1.154 40.328 39.000 0.290 0.000 1.139 186 F HN 0.443 nan 8.300 nan 0.000 0.452 187 I N 6.888 127.293 120.570 -0.276 0.000 2.378 187 I HA 0.389 4.316 4.170 -0.405 0.000 0.291 187 I C -1.021 174.959 176.117 -0.228 0.000 0.992 187 I CA -1.062 60.163 61.300 -0.126 0.000 1.154 187 I CB 1.759 39.696 38.000 -0.105 0.000 1.315 187 I HN 0.225 nan 8.210 nan 0.000 0.448 188 V N 5.136 125.048 119.914 -0.002 0.000 2.313 188 V HA 0.277 4.154 4.120 -0.405 0.000 0.278 188 V C 0.058 176.119 176.094 -0.055 0.000 1.017 188 V CA -0.422 61.878 62.300 -0.001 0.000 0.823 188 V CB 1.127 33.027 31.823 0.127 0.000 1.010 188 V HN 0.764 nan 8.190 nan 0.000 0.443 189 S N 3.556 119.217 115.700 -0.064 0.000 2.537 189 S HA 0.640 4.867 4.470 -0.405 0.000 0.275 189 S C 0.557 175.120 174.600 -0.062 0.000 1.272 189 S CA -0.406 57.746 58.200 -0.080 0.000 1.050 189 S CB 1.557 64.703 63.200 -0.090 0.000 0.961 189 S HN 0.974 nan 8.310 nan 0.000 0.496 190 A N 3.537 126.298 122.820 -0.099 0.000 2.484 190 A HA 0.378 4.455 4.320 -0.405 0.000 0.268 190 A C 0.631 178.006 177.584 -0.348 0.000 1.114 190 A CA -0.158 51.776 52.037 -0.171 0.000 0.780 190 A CB -0.053 18.802 19.000 -0.243 0.000 1.061 190 A HN 0.703 nan 8.150 nan 0.000 0.505 191 R N 2.682 123.005 120.500 -0.295 0.000 2.569 191 R HA 0.143 4.240 4.340 -0.405 0.000 0.429 191 R C -1.007 175.193 176.300 -0.167 0.000 0.994 191 R CA -0.055 55.896 56.100 -0.248 0.000 1.089 191 R CB -0.324 29.911 30.300 -0.109 0.000 1.420 191 R HN 0.741 nan 8.270 nan 0.000 0.615 192 F N -1.200 118.722 119.950 -0.048 0.000 2.380 192 F HA 0.447 4.732 4.527 -0.404 0.000 0.319 192 F C 1.868 177.630 175.800 -0.062 0.000 1.113 192 F CA -1.041 56.932 58.000 -0.044 0.000 1.056 192 F CB 0.654 39.636 39.000 -0.029 0.000 1.289 192 F HN -0.116 nan 8.300 nan 0.000 0.515 193 E N 0.468 120.778 120.200 0.183 0.000 2.072 193 E HA -0.179 3.928 4.350 -0.405 0.000 0.191 193 E C 2.168 178.820 176.600 0.087 0.000 0.985 193 E CA 1.767 58.221 56.400 0.090 0.000 0.801 193 E CB -0.085 29.682 29.700 0.112 0.000 0.750 193 E HN 0.814 nan 8.360 nan 0.000 0.452 194 S N 0.982 116.770 115.700 0.147 0.000 2.383 194 S HA -0.213 4.014 4.470 -0.405 0.000 0.229 194 S C 1.966 176.378 174.600 -0.312 0.000 1.030 194 S CA 1.398 59.610 58.200 0.020 0.000 1.002 194 S CB -0.751 62.487 63.200 0.064 0.000 0.829 194 S HN 0.468 nan 8.310 nan 0.000 0.467 195 I N 1.440 121.733 120.570 -0.462 0.000 3.684 195 I HA 0.266 4.193 4.170 -0.405 0.000 0.304 195 I C 1.717 177.657 176.117 -0.294 0.000 1.278 195 I CA 0.502 61.293 61.300 -0.849 0.000 1.272 195 I CB -0.369 37.181 38.000 -0.749 0.000 1.029 195 I HN 0.356 nan 8.210 nan 0.000 0.458 196 S N 0.163 115.793 115.700 -0.116 0.000 2.556 196 S HA 0.230 4.457 4.470 -0.405 0.000 0.216 196 S C 1.142 175.783 174.600 0.068 0.000 0.970 196 S CA -0.444 57.769 58.200 0.022 0.000 0.912 196 S CB -0.407 62.800 63.200 0.011 0.000 0.790 196 S HN 0.471 nan 8.310 nan 0.000 0.504 197 R N 2.131 122.667 120.500 0.059 0.000 3.710 197 R HA 0.258 4.355 4.340 -0.405 0.000 0.201 197 R C -0.666 175.480 176.300 -0.256 0.000 1.641 197 R CA -0.155 55.729 56.100 -0.360 0.000 1.390 197 R CB -0.262 30.022 30.300 -0.026 0.000 1.341 197 R HN 0.372 nan 8.270 nan 0.000 0.728 198 I N 3.470 123.804 120.570 -0.393 0.000 2.363 198 I HA 0.094 4.021 4.170 -0.405 0.000 0.292 198 I C 0.574 176.484 176.117 -0.346 0.000 1.075 198 I CA 0.198 61.333 61.300 -0.275 0.000 1.333 198 I CB -0.057 37.787 38.000 -0.261 0.000 1.415 198 I HN 0.583 nan 8.210 nan 0.000 0.502 199 E N 3.119 123.165 120.200 -0.257 0.000 2.422 199 E HA 0.362 4.470 4.350 -0.405 0.000 0.280 199 E C -1.284 175.392 176.600 0.128 0.000 1.091 199 E CA -0.947 55.380 56.400 -0.122 0.000 0.849 199 E CB 0.811 30.608 29.700 0.163 0.000 1.353 199 E HN 0.234 nan 8.360 nan 0.000 0.449 200 T N 1.668 116.341 114.554 0.200 0.000 2.761 200 T HA 0.257 4.364 4.350 -0.405 0.000 0.296 200 T C 0.080 174.869 174.700 0.148 0.000 0.934 200 T CA -0.353 61.837 62.100 0.150 0.000 1.091 200 T CB 0.261 69.123 68.868 -0.010 0.000 0.896 200 T HN 0.237 nan 8.240 nan 0.000 0.515 201 R N 1.884 122.525 120.500 0.236 0.000 2.801 201 R HA 0.099 4.196 4.340 -0.405 0.000 0.273 201 R C 1.413 177.795 176.300 0.138 0.000 1.080 201 R CA -0.485 55.733 56.100 0.195 0.000 1.197 201 R CB 0.339 30.777 30.300 0.230 0.000 1.109 201 R HN 0.571 nan 8.270 nan 0.000 0.535 202 E N 0.940 121.217 120.200 0.127 0.000 2.274 202 E HA -0.168 3.939 4.350 -0.405 0.000 0.194 202 E C 1.180 177.842 176.600 0.104 0.000 0.996 202 E CA 1.460 57.918 56.400 0.097 0.000 0.840 202 E CB 0.016 29.769 29.700 0.089 0.000 0.772 202 E HN 0.604 nan 8.360 nan 0.000 0.491 203 D N 0.094 120.571 120.400 0.128 0.000 2.117 203 D HA -0.178 4.219 4.640 -0.405 0.000 0.198 203 D C 1.610 178.031 176.300 0.201 0.000 0.982 203 D CA 0.885 54.975 54.000 0.150 0.000 0.828 203 D CB -0.136 40.741 40.800 0.129 0.000 0.967 203 D HN 0.218 nan 8.370 nan 0.000 0.464 204 I N 0.589 121.249 120.570 0.150 0.000 2.852 204 I HA -0.009 3.919 4.170 -0.405 0.000 0.264 204 I C 2.439 178.634 176.117 0.130 0.000 1.179 204 I CA 0.212 61.588 61.300 0.127 0.000 1.480 204 I CB -0.852 37.125 38.000 -0.039 0.000 1.111 204 I HN 0.049 nan 8.210 nan 0.000 0.441 205 K N 1.720 122.154 120.400 0.055 0.000 2.077 205 K HA -0.188 3.889 4.320 -0.405 0.000 0.213 205 K C -0.725 175.848 176.600 -0.046 0.000 1.051 205 K CA 2.079 58.366 56.287 0.000 0.000 0.929 205 K CB -0.800 31.703 32.500 0.004 0.000 0.715 205 K HN 0.181 nan 8.250 nan 0.000 0.451 206 P HA -0.102 nan 4.420 nan 0.000 0.228 206 P C 0.200 177.228 177.300 -0.452 0.000 1.151 206 P CA 1.087 64.001 63.100 -0.309 0.000 0.770 206 P CB 0.042 31.459 31.700 -0.471 0.000 0.786 207 F N -1.931 117.947 119.950 -0.120 0.000 2.664 207 F HA 0.225 4.509 4.527 -0.406 0.000 0.303 207 F C 1.920 177.601 175.800 -0.199 0.000 1.092 207 F CA -0.075 57.839 58.000 -0.144 0.000 1.305 207 F CB -0.556 38.361 39.000 -0.138 0.000 1.054 207 F HN -0.231 nan 8.300 nan 0.000 0.565 208 L N -0.205 120.947 121.223 -0.118 0.000 2.083 208 L HA -0.138 3.959 4.340 -0.405 0.000 0.209 208 L C 2.673 179.234 176.870 -0.515 0.000 1.083 208 L CA 1.461 56.100 54.840 -0.334 0.000 0.752 208 L CB -1.057 40.804 42.059 -0.330 0.000 0.899 208 L HN 0.343 nan 8.230 nan 0.000 0.433 209 G N -0.382 108.216 108.800 -0.338 0.000 2.418 209 G HA2 -0.312 3.405 3.960 -0.405 0.000 0.217 209 G HA3 -0.312 3.405 3.960 -0.405 0.000 0.217 209 G C 1.457 176.241 174.900 -0.194 0.000 1.158 209 G CA 0.793 45.720 45.100 -0.289 0.000 0.771 209 G HN 0.308 nan 8.290 nan 0.000 0.545 210 E N 0.293 120.431 120.200 -0.103 0.000 2.106 210 E HA -0.029 4.078 4.350 -0.405 0.000 0.192 210 E C 2.484 179.107 176.600 0.039 0.000 0.984 210 E CA 0.574 56.969 56.400 -0.009 0.000 0.806 210 E CB -0.231 29.508 29.700 0.063 0.000 0.750 210 E HN 0.553 nan 8.360 nan 0.000 0.458 211 I N -0.199 120.379 120.570 0.013 0.000 2.226 211 I HA -0.200 3.727 4.170 -0.405 0.000 0.245 211 I C 2.413 178.543 176.117 0.021 0.000 1.100 211 I CA 1.180 62.553 61.300 0.122 0.000 1.374 211 I CB -0.728 37.286 38.000 0.024 0.000 1.057 211 I HN 0.242 nan 8.210 nan 0.000 0.413 212 G N 1.220 109.881 108.800 -0.231 0.000 2.469 212 G HA2 -0.263 3.454 3.960 -0.405 0.000 0.220 212 G HA3 -0.263 3.454 3.960 -0.405 0.000 0.220 212 G C 1.702 176.614 174.900 0.019 0.000 1.136 212 G CA 0.714 45.751 45.100 -0.104 0.000 0.759 212 G HN 0.362 nan 8.290 nan 0.000 0.562 213 K N 0.131 120.529 120.400 -0.004 0.000 2.209 213 K HA -0.049 4.028 4.320 -0.405 0.000 0.204 213 K C 2.208 178.839 176.600 0.053 0.000 1.048 213 K CA 1.012 57.314 56.287 0.026 0.000 0.940 213 K CB 0.026 32.539 32.500 0.022 0.000 0.729 213 K HN 0.236 nan 8.250 nan 0.000 0.451 214 E N 0.526 120.775 120.200 0.080 0.000 2.299 214 E HA -0.035 4.072 4.350 -0.405 0.000 0.193 214 E C 0.715 177.330 176.600 0.025 0.000 0.998 214 E CA 0.448 56.886 56.400 0.063 0.000 0.851 214 E CB 0.374 30.119 29.700 0.075 0.000 0.795 214 E HN 0.155 nan 8.360 nan 0.000 0.492 215 V N -1.534 118.416 119.914 0.061 0.000 2.815 215 V HA 0.366 4.243 4.120 -0.405 0.000 0.314 215 V C 0.507 176.640 176.094 0.066 0.000 1.064 215 V CA -0.765 61.572 62.300 0.062 0.000 0.952 215 V CB 2.120 34.010 31.823 0.112 0.000 1.020 215 V HN -0.226 nan 8.190 nan 0.000 0.439 216 D N 2.105 122.526 120.400 0.036 0.000 2.301 216 D HA 0.267 4.664 4.640 -0.405 0.000 0.206 216 D C 0.753 177.077 176.300 0.039 0.000 0.979 216 D CA 1.518 55.527 54.000 0.015 0.000 0.874 216 D CB 1.161 41.937 40.800 -0.041 0.000 0.968 216 D HN 0.912 nan 8.370 nan 0.000 0.510 217 G N -0.255 108.587 108.800 0.070 0.000 2.690 217 G HA2 0.601 4.318 3.960 -0.405 0.000 0.293 217 G HA3 0.601 4.318 3.960 -0.405 0.000 0.293 217 G C -1.746 173.240 174.900 0.143 0.000 1.399 217 G CA -0.388 44.818 45.100 0.177 0.000 0.890 217 G HN 0.134 nan 8.290 nan 0.000 0.485 218 A N 0.424 123.271 122.820 0.045 0.000 2.393 218 A HA 0.822 4.899 4.320 -0.405 0.000 0.306 218 A C -1.001 176.366 177.584 -0.362 0.000 1.050 218 A CA -0.558 51.311 52.037 -0.280 0.000 0.724 218 A CB 1.214 19.669 19.000 -0.908 0.000 1.248 218 A HN 0.670 nan 8.150 nan 0.000 0.424 219 I N 2.584 123.015 120.570 -0.232 0.000 2.410 219 I HA 0.442 4.369 4.170 -0.405 0.000 0.286 219 I C -1.373 174.773 176.117 0.049 0.000 1.009 219 I CA -0.277 60.940 61.300 -0.139 0.000 1.111 219 I CB 1.339 39.334 38.000 -0.008 0.000 1.262 219 I HN 0.445 nan 8.210 nan 0.000 0.443 220 F N 4.056 123.987 119.950 -0.032 0.000 2.495 220 F HA 0.703 4.990 4.527 -0.399 0.000 0.327 220 F C 0.399 176.235 175.800 0.061 0.000 1.103 220 F CA -1.134 56.858 58.000 -0.014 0.000 0.949 220 F CB 2.105 41.200 39.000 0.159 0.000 1.142 220 F HN 0.470 nan 8.300 nan 0.000 0.457 221 S N -0.627 115.150 115.700 0.127 0.000 2.636 221 S HA 0.730 4.957 4.470 -0.405 0.000 0.268 221 S C -0.011 174.493 174.600 -0.159 0.000 1.159 221 S CA -0.352 57.864 58.200 0.026 0.000 0.815 221 S CB 1.531 64.772 63.200 0.069 0.000 1.130 221 S HN 1.504 nan 8.310 nan 0.000 0.471 222 G N -0.445 108.275 108.800 -0.133 0.000 2.201 222 G HA2 -0.240 3.477 3.960 -0.405 0.000 0.212 222 G HA3 -0.240 3.477 3.960 -0.405 0.000 0.212 222 G C 0.440 175.236 174.900 -0.174 0.000 0.994 222 G CA 0.264 45.284 45.100 -0.133 0.000 0.644 222 G HN 0.784 nan 8.290 nan 0.000 0.508 223 Y N 1.927 122.244 120.300 0.028 0.000 2.315 223 Y HA -0.162 4.144 4.550 -0.406 0.000 0.288 223 Y C 2.988 178.874 175.900 -0.024 0.000 1.154 223 Y CA 1.860 59.959 58.100 -0.002 0.000 1.229 223 Y CB -0.226 38.258 38.460 0.041 0.000 0.980 223 Y HN 0.550 nan 8.280 nan 0.000 0.540 224 Q N 0.200 120.037 119.800 0.062 0.000 2.364 224 Q HA -0.069 4.028 4.340 -0.405 0.000 0.209 224 Q C 1.911 177.896 176.000 -0.025 0.000 0.977 224 Q CA 1.553 57.343 55.803 -0.021 0.000 0.885 224 Q CB -0.893 27.785 28.738 -0.099 0.000 0.941 224 Q HN 0.504 nan 8.270 nan 0.000 0.464 225 G N 1.073 109.859 108.800 -0.023 0.000 2.920 225 G HA2 0.203 3.920 3.960 -0.405 0.000 0.208 225 G HA3 0.203 3.920 3.960 -0.405 0.000 0.208 225 G C 0.591 175.481 174.900 -0.017 0.000 1.159 225 G CA -0.419 44.658 45.100 -0.039 0.000 0.784 225 G HN 0.184 nan 8.290 nan 0.000 0.535 226 L N 0.350 121.592 121.223 0.031 0.000 2.464 226 L HA 0.363 4.460 4.340 -0.405 0.000 0.264 226 L C 0.808 177.701 176.870 0.040 0.000 1.199 226 L CA -0.287 54.611 54.840 0.097 0.000 0.818 226 L CB 0.706 42.869 42.059 0.174 0.000 1.102 226 L HN 0.061 nan 8.230 nan 0.000 0.473 227 R N -0.569 119.924 120.500 -0.013 0.000 2.787 227 R HA 0.287 4.384 4.340 -0.405 0.000 0.271 227 R C 0.860 177.099 176.300 -0.103 0.000 0.993 227 R CA -0.236 55.731 56.100 -0.222 0.000 0.993 227 R CB 1.659 31.578 30.300 -0.635 0.000 1.155 227 R HN 0.735 nan 8.270 nan 0.000 0.486 228 T N -1.656 112.850 114.554 -0.080 0.000 2.985 228 T HA 0.012 4.119 4.350 -0.405 0.000 0.266 228 T C 0.551 175.269 174.700 0.030 0.000 1.076 228 T CA 0.847 62.960 62.100 0.023 0.000 1.135 228 T CB 0.117 68.995 68.868 0.016 0.000 0.890 228 T HN 0.195 nan 8.240 nan 0.000 0.480 229 K N -0.032 120.300 120.400 -0.113 0.000 2.464 229 K HA 0.592 4.669 4.320 -0.405 0.000 0.253 229 K C -2.089 174.381 176.600 -0.216 0.000 0.933 229 K CA -1.064 55.203 56.287 -0.033 0.000 0.801 229 K CB 1.530 34.027 32.500 -0.004 0.000 1.271 229 K HN 0.223 nan 8.250 nan 0.000 0.430 230 Y N 0.466 120.809 120.300 0.072 0.000 2.549 230 Y HA 0.278 4.585 4.550 -0.405 0.000 0.339 230 Y C 1.241 177.166 175.900 0.041 0.000 1.053 230 Y CA -0.577 57.566 58.100 0.071 0.000 1.105 230 Y CB 2.504 41.035 38.460 0.118 0.000 1.258 230 Y HN 0.655 nan 8.280 nan 0.000 0.478 231 S N 0.117 115.928 115.700 0.185 0.000 2.474 231 S HA -0.133 4.094 4.470 -0.405 0.000 0.235 231 S C 0.733 175.387 174.600 0.090 0.000 0.997 231 S CA 1.308 59.571 58.200 0.105 0.000 0.949 231 S CB -0.303 62.951 63.200 0.089 0.000 0.766 231 S HN 0.762 nan 8.310 nan 0.000 0.517 232 D N -0.302 120.161 120.400 0.105 0.000 2.388 232 D HA 0.298 4.695 4.640 -0.405 0.000 0.221 232 D C 1.153 177.464 176.300 0.018 0.000 1.133 232 D CA 0.427 54.453 54.000 0.044 0.000 0.831 232 D CB -0.437 40.372 40.800 0.015 0.000 0.962 232 D HN 0.276 nan 8.370 nan 0.000 0.502 233 G N 0.273 109.104 108.800 0.052 0.000 2.199 233 G HA2 -0.326 3.391 3.960 -0.405 0.000 0.254 233 G HA3 -0.326 3.391 3.960 -0.405 0.000 0.254 233 G C 0.364 175.278 174.900 0.025 0.000 0.982 233 G CA 0.193 45.314 45.100 0.035 0.000 0.632 233 G HN 0.462 nan 8.290 nan 0.000 0.529 234 K N 1.113 121.513 120.400 -0.002 0.000 2.180 234 K HA 0.479 4.557 4.320 -0.405 0.000 0.251 234 K C 0.182 176.925 176.600 0.238 0.000 1.014 234 K CA 0.574 56.813 56.287 -0.080 0.000 0.913 234 K CB 0.409 32.639 32.500 -0.451 0.000 1.008 234 K HN 0.505 nan 8.250 nan 0.000 0.490 235 D N -1.106 119.447 120.400 0.255 0.000 2.636 235 D HA 0.273 4.670 4.640 -0.405 0.000 0.275 235 D C 0.271 176.868 176.300 0.496 0.000 1.130 235 D CA -0.727 53.511 54.000 0.396 0.000 1.031 235 D CB 0.537 41.468 40.800 0.220 0.000 1.451 235 D HN 0.329 nan 8.370 nan 0.000 0.505 236 A N 0.025 123.116 122.820 0.453 0.000 1.972 236 A HA -0.213 3.864 4.320 -0.405 0.000 0.219 236 A C 1.695 179.463 177.584 0.307 0.000 1.169 236 A CA 1.526 53.823 52.037 0.432 0.000 0.635 236 A CB -0.967 18.202 19.000 0.282 0.000 0.810 236 A HN 0.537 nan 8.150 nan 0.000 0.446 237 N N -1.247 117.582 118.700 0.215 0.000 2.104 237 N HA -0.195 4.302 4.740 -0.405 0.000 0.190 237 N C 1.515 177.078 175.510 0.089 0.000 1.024 237 N CA 1.712 54.841 53.050 0.133 0.000 0.853 237 N CB -0.672 37.875 38.487 0.100 0.000 1.008 237 N HN 0.703 nan 8.380 nan 0.000 0.424 238 Y N 0.455 120.728 120.300 -0.045 0.000 2.114 238 Y HA -0.299 4.008 4.550 -0.404 0.000 0.282 238 Y C 1.823 177.556 175.900 -0.278 0.000 1.165 238 Y CA 1.717 59.689 58.100 -0.213 0.000 1.148 238 Y CB -0.569 37.656 38.460 -0.391 0.000 0.972 238 Y HN 0.044 nan 8.280 nan 0.000 0.504 239 Y N -0.239 120.129 120.300 0.113 0.000 2.314 239 Y HA -0.157 4.150 4.550 -0.405 0.000 0.293 239 Y C 2.306 178.181 175.900 -0.042 0.000 1.129 239 Y CA 1.356 59.462 58.100 0.009 0.000 1.201 239 Y CB -0.497 38.010 38.460 0.078 0.000 0.999 239 Y HN 0.155 nan 8.280 nan 0.000 0.541 240 L N -0.756 120.544 121.223 0.127 0.000 2.156 240 L HA -0.161 3.936 4.340 -0.405 0.000 0.208 240 L C 2.420 179.288 176.870 -0.003 0.000 1.095 240 L CA 1.013 55.901 54.840 0.080 0.000 0.770 240 L CB -0.362 41.750 42.059 0.088 0.000 0.914 240 L HN 0.116 nan 8.230 nan 0.000 0.439 241 R N -0.062 120.388 120.500 -0.084 0.000 2.081 241 R HA -0.147 3.950 4.340 -0.405 0.000 0.235 241 R C 2.397 178.610 176.300 -0.144 0.000 1.131 241 R CA 1.282 57.303 56.100 -0.130 0.000 0.960 241 R CB -0.272 29.914 30.300 -0.189 0.000 0.856 241 R HN 0.359 nan 8.270 nan 0.000 0.436 242 R N 0.212 120.585 120.500 -0.211 0.000 2.092 242 R HA -0.049 4.048 4.340 -0.405 0.000 0.231 242 R C 2.322 178.612 176.300 -0.017 0.000 1.119 242 R CA 1.263 57.277 56.100 -0.144 0.000 0.970 242 R CB -0.307 29.884 30.300 -0.182 0.000 0.864 242 R HN 0.197 nan 8.270 nan 0.000 0.440 243 A N 1.542 124.378 122.820 0.027 0.000 1.933 243 A HA -0.171 3.906 4.320 -0.405 0.000 0.218 243 A C 1.846 179.517 177.584 0.145 0.000 1.175 243 A CA 1.302 53.410 52.037 0.120 0.000 0.628 243 A CB -0.202 18.929 19.000 0.219 0.000 0.814 243 A HN 0.195 nan 8.150 nan 0.000 0.444 244 K N -0.335 120.107 120.400 0.071 0.000 2.148 244 K HA -0.118 3.959 4.320 -0.405 0.000 0.204 244 K C 1.873 178.502 176.600 0.049 0.000 1.050 244 K CA 1.397 57.715 56.287 0.051 0.000 0.942 244 K CB -0.125 32.342 32.500 -0.054 0.000 0.724 244 K HN 0.621 nan 8.250 nan 0.000 0.446 245 E N 0.918 121.132 120.200 0.023 0.000 2.077 245 E HA -0.180 3.927 4.350 -0.405 0.000 0.193 245 E C 1.515 178.168 176.600 0.089 0.000 0.989 245 E CA 1.210 57.620 56.400 0.016 0.000 0.800 245 E CB 0.021 29.707 29.700 -0.023 0.000 0.746 245 E HN 0.240 nan 8.360 nan 0.000 0.452 246 D N 0.695 121.189 120.400 0.157 0.000 2.117 246 D HA -0.144 4.253 4.640 -0.405 0.000 0.197 246 D C 1.948 178.532 176.300 0.472 0.000 0.987 246 D CA 0.871 55.046 54.000 0.292 0.000 0.829 246 D CB -0.212 40.783 40.800 0.325 0.000 0.961 246 D HN 0.175 nan 8.370 nan 0.000 0.460 247 I N 0.537 121.374 120.570 0.445 0.000 2.226 247 I HA -0.234 3.693 4.170 -0.405 0.000 0.245 247 I C 2.333 178.642 176.117 0.319 0.000 1.100 247 I CA 0.732 62.317 61.300 0.474 0.000 1.374 247 I CB -0.110 38.126 38.000 0.393 0.000 1.057 247 I HN -0.028 nan 8.210 nan 0.000 0.413 248 I N 0.269 120.953 120.570 0.190 0.000 2.226 248 I HA -0.247 3.680 4.170 -0.405 0.000 0.245 248 I C 2.521 178.689 176.117 0.086 0.000 1.100 248 I CA 1.148 62.511 61.300 0.105 0.000 1.374 248 I CB -0.316 37.703 38.000 0.031 0.000 1.057 248 I HN 0.217 nan 8.210 nan 0.000 0.413 249 E N 0.491 120.731 120.200 0.067 0.000 2.072 249 E HA -0.175 3.933 4.350 -0.405 0.000 0.191 249 E C 2.165 178.695 176.600 -0.116 0.000 0.985 249 E CA 1.468 57.824 56.400 -0.073 0.000 0.801 249 E CB -0.363 29.226 29.700 -0.185 0.000 0.750 249 E HN 0.427 nan 8.360 nan 0.000 0.452 250 F N 1.635 121.628 119.950 0.072 0.000 2.146 250 F HA -0.110 4.174 4.527 -0.405 0.000 0.298 250 F C 2.341 178.173 175.800 0.053 0.000 1.096 250 F CA 0.985 59.017 58.000 0.054 0.000 1.275 250 F CB -0.099 38.944 39.000 0.072 0.000 1.008 250 F HN -0.103 nan 8.300 nan 0.000 0.480 251 K N 0.269 120.819 120.400 0.249 0.000 2.097 251 K HA -0.183 3.894 4.320 -0.405 0.000 0.205 251 K C 2.013 178.679 176.600 0.109 0.000 1.050 251 K CA 1.038 57.429 56.287 0.172 0.000 0.938 251 K CB -0.593 32.008 32.500 0.168 0.000 0.718 251 K HN 0.285 nan 8.250 nan 0.000 0.442 252 E N 1.355 121.599 120.200 0.073 0.000 2.204 252 E HA -0.154 3.953 4.350 -0.405 0.000 0.195 252 E C 0.839 177.454 176.600 0.025 0.000 0.990 252 E CA 0.916 57.337 56.400 0.036 0.000 0.821 252 E CB 0.286 29.990 29.700 0.007 0.000 0.750 252 E HN 0.002 nan 8.360 nan 0.000 0.477 253 K N 1.237 121.652 120.400 0.025 0.000 2.476 253 K HA -0.010 4.067 4.320 -0.405 0.000 0.196 253 K C -0.285 176.346 176.600 0.051 0.000 1.025 253 K CA 0.162 56.460 56.287 0.017 0.000 1.138 253 K CB 0.066 32.554 32.500 -0.020 0.000 0.860 253 K HN 0.095 nan 8.250 nan 0.000 0.515 254 D N 0.053 120.495 120.400 0.069 0.000 2.870 254 D HA -0.141 4.256 4.640 -0.405 0.000 0.228 254 D C -0.487 175.871 176.300 0.098 0.000 1.147 254 D CA 0.511 54.556 54.000 0.076 0.000 0.757 254 D CB -1.784 39.046 40.800 0.049 0.000 1.091 254 D HN -0.045 nan 8.370 nan 0.000 0.429 255 V N 0.846 120.845 119.914 0.141 0.000 2.461 255 V HA 0.090 3.967 4.120 -0.405 0.000 0.275 255 V C 1.001 177.195 176.094 0.166 0.000 1.047 255 V CA -0.400 62.001 62.300 0.168 0.000 0.955 255 V CB 1.595 33.585 31.823 0.279 0.000 0.988 255 V HN -0.079 nan 8.190 nan 0.000 0.471 256 K N 5.318 125.826 120.400 0.180 0.000 2.298 256 K HA 0.492 4.569 4.320 -0.405 0.000 0.280 256 K C -0.563 176.224 176.600 0.312 0.000 1.032 256 K CA -0.003 56.449 56.287 0.274 0.000 0.958 256 K CB 1.333 34.036 32.500 0.338 0.000 0.978 256 K HN 0.506 nan 8.250 nan 0.000 0.472 257 I N 2.528 123.203 120.570 0.174 0.000 2.406 257 I HA 0.136 4.063 4.170 -0.405 0.000 0.290 257 I C 0.185 176.159 176.117 -0.238 0.000 0.999 257 I CA -0.722 60.506 61.300 -0.119 0.000 1.124 257 I CB 1.538 39.417 38.000 -0.200 0.000 1.289 257 I HN 0.454 nan 8.210 nan 0.000 0.441 258 H N 6.421 125.048 119.070 -0.739 0.000 2.457 258 H HA 0.548 4.863 4.556 -0.401 0.000 0.335 258 H C -1.592 173.506 175.328 -0.384 0.000 1.115 258 H CA -0.492 55.072 56.048 -0.807 0.000 1.219 258 H CB 2.042 30.823 29.762 -1.633 0.000 1.471 258 H HN 0.271 nan 8.280 nan 0.000 0.491 259 V N 4.738 124.254 119.914 -0.662 0.000 2.459 259 V HA 0.071 3.948 4.120 -0.405 0.000 0.295 259 V C -0.128 175.750 176.094 -0.360 0.000 1.029 259 V CA -0.747 61.407 62.300 -0.244 0.000 0.874 259 V CB 1.671 33.473 31.823 -0.035 0.000 0.985 259 V HN 0.714 nan 8.190 nan 0.000 0.438 260 E N 3.588 123.803 120.200 0.025 0.000 2.055 260 E HA 0.362 4.469 4.350 -0.405 0.000 0.274 260 E C -0.809 175.908 176.600 0.194 0.000 0.949 260 E CA -0.379 56.109 56.400 0.147 0.000 0.775 260 E CB 0.644 30.475 29.700 0.218 0.000 1.097 260 E HN 0.392 nan 8.360 nan 0.000 0.404 261 F N 3.246 123.203 119.950 0.012 0.000 2.435 261 F HA 0.559 4.842 4.527 -0.406 0.000 0.316 261 F C 0.119 175.952 175.800 0.054 0.000 1.220 261 F CA 0.268 58.285 58.000 0.028 0.000 1.241 261 F CB 0.711 39.690 39.000 -0.035 0.000 1.234 261 F HN 0.519 nan 8.300 nan 0.000 0.569 262 A N 1.585 124.042 122.820 -0.605 0.000 2.593 262 A HA 0.511 4.588 4.320 -0.405 0.000 0.290 262 A C -1.022 176.298 177.584 -0.440 0.000 1.126 262 A CA -0.515 51.331 52.037 -0.319 0.000 0.695 262 A CB 0.887 19.767 19.000 -0.200 0.000 1.290 262 A HN 0.677 nan 8.150 nan 0.000 0.414 263 S N -0.132 115.451 115.700 -0.194 0.000 2.515 263 S HA 0.373 4.600 4.470 -0.405 0.000 0.285 263 S C -0.460 174.035 174.600 -0.175 0.000 1.265 263 S CA -0.034 58.084 58.200 -0.136 0.000 1.079 263 S CB -0.463 62.704 63.200 -0.055 0.000 0.877 263 S HN 1.038 nan 8.310 nan 0.000 0.493 264 V N 7.526 127.343 119.914 -0.162 0.000 2.284 264 V HA 0.156 4.034 4.120 -0.405 0.000 0.274 264 V C 0.869 176.937 176.094 -0.044 0.000 1.023 264 V CA -0.713 61.517 62.300 -0.116 0.000 0.808 264 V CB 0.895 32.639 31.823 -0.132 0.000 1.035 264 V HN 1.054 nan 8.190 nan 0.000 0.445 265 Q N 2.742 122.516 119.800 -0.042 0.000 1.992 265 Q HA -0.268 3.829 4.340 -0.405 0.000 0.216 265 Q C 1.026 177.017 176.000 -0.015 0.000 1.047 265 Q CA 2.303 58.089 55.803 -0.027 0.000 0.899 265 Q CB -0.615 28.103 28.738 -0.033 0.000 1.021 265 Q HN 0.656 nan 8.270 nan 0.000 0.421 266 D N 0.062 120.455 120.400 -0.012 0.000 2.346 266 D HA 0.034 4.432 4.640 -0.405 0.000 0.260 266 D C 0.468 176.776 176.300 0.014 0.000 1.252 266 D CA 0.101 54.100 54.000 -0.001 0.000 0.895 266 D CB 0.465 41.264 40.800 -0.001 0.000 1.097 266 D HN 0.280 nan 8.370 nan 0.000 0.489 267 R N 2.981 123.490 120.500 0.016 0.000 2.127 267 R HA -0.130 3.967 4.340 -0.405 0.000 0.238 267 R C 1.870 178.195 176.300 0.041 0.000 1.134 267 R CA 1.045 57.162 56.100 0.029 0.000 0.975 267 R CB 0.208 30.519 30.300 0.018 0.000 0.865 267 R HN 0.450 nan 8.270 nan 0.000 0.447 268 K N 0.327 120.747 120.400 0.035 0.000 2.057 268 K HA -0.139 3.938 4.320 -0.405 0.000 0.206 268 K C 2.040 178.674 176.600 0.057 0.000 1.050 268 K CA 0.939 57.252 56.287 0.042 0.000 0.935 268 K CB -0.158 32.363 32.500 0.036 0.000 0.715 268 K HN 0.059 nan 8.250 nan 0.000 0.439 269 L N 1.426 122.681 121.223 0.054 0.000 2.109 269 L HA -0.099 3.999 4.340 -0.405 0.000 0.207 269 L C 2.372 179.293 176.870 0.086 0.000 1.086 269 L CA 1.425 56.306 54.840 0.069 0.000 0.760 269 L CB -0.359 41.733 42.059 0.055 0.000 0.910 269 L HN 0.025 nan 8.230 nan 0.000 0.437 270 R N -0.115 120.435 120.500 0.084 0.000 2.083 270 R HA -0.248 3.849 4.340 -0.405 0.000 0.237 270 R C 2.442 178.840 176.300 0.163 0.000 1.137 270 R CA 2.087 58.270 56.100 0.138 0.000 0.951 270 R CB -0.259 30.120 30.300 0.133 0.000 0.851 270 R HN 0.403 nan 8.270 nan 0.000 0.434 271 K N 0.638 121.104 120.400 0.110 0.000 2.057 271 K HA -0.159 3.918 4.320 -0.405 0.000 0.207 271 K C 1.897 178.550 176.600 0.089 0.000 1.049 271 K CA 1.694 58.036 56.287 0.092 0.000 0.931 271 K CB 0.077 32.617 32.500 0.067 0.000 0.714 271 K HN 0.117 nan 8.250 nan 0.000 0.440 272 K N 0.357 120.810 120.400 0.090 0.000 2.097 272 K HA -0.098 3.979 4.320 -0.405 0.000 0.206 272 K C 2.060 178.710 176.600 0.082 0.000 1.049 272 K CA 1.528 57.867 56.287 0.087 0.000 0.933 272 K CB -0.105 32.451 32.500 0.094 0.000 0.717 272 K HN 0.200 nan 8.250 nan 0.000 0.442 273 I N 0.828 121.458 120.570 0.101 0.000 2.202 273 I HA -0.268 3.659 4.170 -0.405 0.000 0.242 273 I C 2.195 178.348 176.117 0.060 0.000 1.091 273 I CA 1.182 62.526 61.300 0.074 0.000 1.368 273 I CB -0.245 37.851 38.000 0.161 0.000 1.058 273 I HN 0.089 nan 8.210 nan 0.000 0.410 274 I N 0.407 121.038 120.570 0.102 0.000 2.163 274 I HA -0.308 3.619 4.170 -0.405 0.000 0.243 274 I C 2.560 178.669 176.117 -0.012 0.000 1.085 274 I CA 1.721 63.017 61.300 -0.006 0.000 1.347 274 I CB -0.598 37.392 38.000 -0.017 0.000 1.044 274 I HN 0.234 nan 8.210 nan 0.000 0.408 275 T N 0.309 114.884 114.554 0.036 0.000 2.746 275 T HA -0.154 3.953 4.350 -0.405 0.000 0.267 275 T C 1.570 176.344 174.700 0.124 0.000 1.039 275 T CA 1.851 63.987 62.100 0.060 0.000 1.142 275 T CB -0.366 68.551 68.868 0.081 0.000 0.866 275 T HN 0.346 nan 8.240 nan 0.000 0.444 276 N N -0.115 118.660 118.700 0.125 0.000 2.415 276 N HA 0.147 4.644 4.740 -0.405 0.000 0.176 276 N C 1.250 176.921 175.510 0.269 0.000 1.042 276 N CA 0.432 53.607 53.050 0.208 0.000 0.902 276 N CB 0.203 38.747 38.487 0.095 0.000 0.986 276 N HN 0.232 nan 8.380 nan 0.000 0.447 277 I N -0.340 120.275 120.570 0.076 0.000 3.345 277 I HA 0.083 4.010 4.170 -0.405 0.000 0.258 277 I C 1.763 177.857 176.117 -0.039 0.000 1.134 277 I CA 0.492 61.793 61.300 0.000 0.000 1.457 277 I CB -1.038 36.765 38.000 -0.328 0.000 1.425 277 I HN 0.031 nan 8.210 nan 0.000 0.461 278 L N 1.392 122.523 121.223 -0.153 0.000 2.083 278 L HA -0.124 3.973 4.340 -0.405 0.000 0.209 278 L C -0.483 176.261 176.870 -0.211 0.000 1.083 278 L CA 1.606 56.294 54.840 -0.253 0.000 0.752 278 L CB -2.005 39.865 42.059 -0.316 0.000 0.899 278 L HN 0.158 nan 8.230 nan 0.000 0.433 279 P HA -0.129 nan 4.420 nan 0.000 0.228 279 P C 0.841 177.769 177.300 -0.620 0.000 1.151 279 P CA 1.300 64.036 63.100 -0.606 0.000 0.770 279 P CB 0.017 30.984 31.700 -1.221 0.000 0.786 280 F N -1.919 118.092 119.950 0.102 0.000 2.678 280 F HA 0.137 4.421 4.527 -0.405 0.000 0.305 280 F C 1.260 177.126 175.800 0.110 0.000 1.090 280 F CA -0.581 57.480 58.000 0.101 0.000 1.272 280 F CB -0.532 38.519 39.000 0.084 0.000 1.060 280 F HN -0.234 nan 8.300 nan 0.000 0.576 281 V N -3.566 116.442 119.914 0.157 0.000 3.234 281 V HA 0.551 4.428 4.120 -0.405 0.000 0.317 281 V C 0.514 176.689 176.094 0.135 0.000 1.147 281 V CA -0.638 61.729 62.300 0.113 0.000 1.037 281 V CB 1.710 33.540 31.823 0.011 0.000 1.148 281 V HN -0.114 nan 8.190 nan 0.000 0.455 282 D N 0.264 120.738 120.400 0.123 0.000 2.414 282 D HA 0.149 4.546 4.640 -0.405 0.000 0.237 282 D C 0.821 177.252 176.300 0.218 0.000 0.975 282 D CA 1.261 55.395 54.000 0.224 0.000 0.917 282 D CB 0.559 41.536 40.800 0.294 0.000 1.061 282 D HN 0.594 nan 8.370 nan 0.000 0.480 283 S N 0.262 116.004 115.700 0.069 0.000 2.503 283 S HA 0.537 4.764 4.470 -0.405 0.000 0.301 283 S C -0.930 173.448 174.600 -0.370 0.000 1.087 283 S CA -0.539 57.675 58.200 0.025 0.000 1.042 283 S CB 1.490 64.839 63.200 0.248 0.000 1.043 283 S HN -0.134 nan 8.310 nan 0.000 0.489 284 V N 3.067 122.752 119.914 -0.381 0.000 2.638 284 V HA 0.741 4.618 4.120 -0.405 0.000 0.306 284 V C 0.478 176.437 176.094 -0.226 0.000 1.052 284 V CA -0.634 61.304 62.300 -0.602 0.000 0.885 284 V CB 1.835 33.075 31.823 -0.970 0.000 0.999 284 V HN 1.005 nan 8.190 nan 0.000 0.424 285 G N 4.846 113.541 108.800 -0.175 0.000 2.422 285 G HA2 0.786 4.503 3.960 -0.405 0.000 0.317 285 G HA3 0.786 4.503 3.960 -0.405 0.000 0.317 285 G C -0.826 174.151 174.900 0.128 0.000 1.210 285 G CA -0.460 44.753 45.100 0.188 0.000 0.930 285 G HN 0.882 nan 8.290 nan 0.000 0.468 286 I N -0.343 120.244 120.570 0.028 0.000 2.934 286 I HA 0.719 4.646 4.170 -0.405 0.000 0.306 286 I C -0.845 174.991 176.117 -0.469 0.000 1.110 286 I CA -1.380 59.879 61.300 -0.067 0.000 1.019 286 I CB 2.681 40.676 38.000 -0.008 0.000 1.227 286 I HN 0.461 nan 8.210 nan 0.000 0.434 287 D N 1.789 121.944 120.400 -0.408 0.000 2.466 287 D HA 0.136 4.533 4.640 -0.405 0.000 0.262 287 D C 0.714 176.918 176.300 -0.160 0.000 1.177 287 D CA -0.270 53.478 54.000 -0.419 0.000 1.035 287 D CB 0.932 41.580 40.800 -0.253 0.000 1.105 287 D HN 0.827 nan 8.370 nan 0.000 0.551 288 E N -0.447 119.678 120.200 -0.125 0.000 2.051 288 E HA -0.231 3.876 4.350 -0.405 0.000 0.192 288 E C 1.956 178.576 176.600 0.034 0.000 0.991 288 E CA 1.277 57.654 56.400 -0.038 0.000 0.799 288 E CB -0.352 29.326 29.700 -0.037 0.000 0.748 288 E HN 0.542 nan 8.360 nan 0.000 0.449 289 A N 0.770 123.622 122.820 0.054 0.000 2.024 289 A HA -0.219 3.859 4.320 -0.405 0.000 0.220 289 A C 1.827 179.486 177.584 0.126 0.000 1.164 289 A CA 1.673 53.787 52.037 0.128 0.000 0.643 289 A CB -0.445 18.634 19.000 0.131 0.000 0.806 289 A HN 0.333 nan 8.150 nan 0.000 0.451 290 E N -0.479 119.782 120.200 0.101 0.000 2.285 290 E HA -0.017 4.090 4.350 -0.405 0.000 0.194 290 E C 1.657 178.314 176.600 0.095 0.000 0.997 290 E CA 0.550 57.042 56.400 0.155 0.000 0.845 290 E CB -0.188 29.662 29.700 0.250 0.000 0.782 290 E HN 0.724 nan 8.360 nan 0.000 0.491 291 I N 1.065 121.668 120.570 0.055 0.000 2.179 291 I HA -0.300 3.627 4.170 -0.405 0.000 0.242 291 I C 2.498 178.647 176.117 0.053 0.000 1.088 291 I CA 1.150 62.468 61.300 0.031 0.000 1.357 291 I CB -0.305 37.713 38.000 0.031 0.000 1.051 291 I HN 0.112 nan 8.210 nan 0.000 0.409 292 A N 0.150 123.026 122.820 0.093 0.000 1.902 292 A HA -0.244 3.833 4.320 -0.405 0.000 0.217 292 A C 2.267 179.898 177.584 0.079 0.000 1.181 292 A CA 1.524 53.625 52.037 0.106 0.000 0.623 292 A CB -0.615 18.489 19.000 0.174 0.000 0.818 292 A HN 0.492 nan 8.150 nan 0.000 0.443 293 Q N -0.571 119.280 119.800 0.085 0.000 2.084 293 Q HA -0.110 3.987 4.340 -0.405 0.000 0.202 293 Q C 2.049 178.103 176.000 0.089 0.000 0.978 293 Q CA 1.538 57.392 55.803 0.085 0.000 0.844 293 Q CB -0.325 28.491 28.738 0.131 0.000 0.898 293 Q HN 0.749 nan 8.270 nan 0.000 0.426 294 I N 0.570 121.180 120.570 0.066 0.000 2.202 294 I HA -0.275 3.652 4.170 -0.405 0.000 0.242 294 I C 2.230 178.375 176.117 0.047 0.000 1.091 294 I CA 0.921 62.224 61.300 0.005 0.000 1.368 294 I CB -0.267 37.657 38.000 -0.126 0.000 1.058 294 I HN 0.179 nan 8.210 nan 0.000 0.410 295 L N -0.002 121.257 121.223 0.061 0.000 2.051 295 L HA -0.306 3.791 4.340 -0.405 0.000 0.214 295 L C 2.773 179.741 176.870 0.163 0.000 1.076 295 L CA 1.682 56.599 54.840 0.130 0.000 0.758 295 L CB -0.629 41.492 42.059 0.104 0.000 0.890 295 L HN 0.288 nan 8.230 nan 0.000 0.433 296 S N -0.286 115.475 115.700 0.102 0.000 2.356 296 S HA -0.151 4.076 4.470 -0.405 0.000 0.223 296 S C 1.900 176.538 174.600 0.063 0.000 1.032 296 S CA 1.597 59.841 58.200 0.074 0.000 1.005 296 S CB -0.242 62.981 63.200 0.039 0.000 0.867 296 S HN 0.328 nan 8.310 nan 0.000 0.449 297 V N 0.576 120.528 119.914 0.064 0.000 2.759 297 V HA 0.066 3.943 4.120 -0.405 0.000 0.256 297 V C 1.994 178.121 176.094 0.055 0.000 1.080 297 V CA 1.257 63.589 62.300 0.054 0.000 1.101 297 V CB -1.020 30.839 31.823 0.059 0.000 0.698 297 V HN 0.465 nan 8.190 nan 0.000 0.477 298 L N 1.067 122.345 121.223 0.092 0.000 2.591 298 L HA 0.441 4.538 4.340 -0.405 0.000 0.228 298 L C 1.912 178.785 176.870 0.005 0.000 1.133 298 L CA 0.812 55.717 54.840 0.109 0.000 0.880 298 L CB -0.289 41.914 42.059 0.239 0.000 1.033 298 L HN 0.600 nan 8.230 nan 0.000 0.450 299 G N -1.196 107.588 108.800 -0.027 0.000 2.179 299 G HA2 -0.310 3.407 3.960 -0.405 0.000 0.220 299 G HA3 -0.310 3.407 3.960 -0.405 0.000 0.220 299 G C -0.002 174.744 174.900 -0.258 0.000 0.990 299 G CA -0.494 44.503 45.100 -0.171 0.000 0.646 299 G HN 0.286 nan 8.290 nan 0.000 0.517 300 Y N 2.078 122.388 120.300 0.017 0.000 2.667 300 Y HA 0.419 4.727 4.550 -0.404 0.000 0.340 300 Y C 2.017 177.932 175.900 0.025 0.000 1.303 300 Y CA -0.488 57.624 58.100 0.021 0.000 1.769 300 Y CB 0.205 38.677 38.460 0.020 0.000 1.804 300 Y HN 0.071 nan 8.280 nan 0.000 0.451 301 R N 0.532 121.087 120.500 0.092 0.000 2.075 301 R HA -0.093 4.004 4.340 -0.405 0.000 0.226 301 R C 1.656 178.011 176.300 0.091 0.000 1.114 301 R CA 0.859 57.003 56.100 0.073 0.000 0.972 301 R CB 0.069 30.388 30.300 0.031 0.000 0.869 301 R HN 0.649 nan 8.270 nan 0.000 0.437 302 E N 0.825 121.082 120.200 0.095 0.000 2.038 302 E HA -0.214 3.894 4.350 -0.405 0.000 0.195 302 E C 2.016 178.688 176.600 0.120 0.000 1.000 302 E CA 1.145 57.604 56.400 0.099 0.000 0.803 302 E CB -0.175 29.581 29.700 0.093 0.000 0.750 302 E HN 0.035 nan 8.360 nan 0.000 0.448 303 L N 0.891 122.197 121.223 0.139 0.000 2.046 303 L HA -0.111 3.986 4.340 -0.405 0.000 0.208 303 L C 2.231 179.178 176.870 0.127 0.000 1.077 303 L CA 1.940 56.855 54.840 0.124 0.000 0.747 303 L CB -0.670 41.450 42.059 0.101 0.000 0.896 303 L HN 0.025 nan 8.230 nan 0.000 0.432 304 A N -0.829 122.070 122.820 0.131 0.000 1.902 304 A HA -0.235 3.842 4.320 -0.405 0.000 0.217 304 A C 2.017 179.691 177.584 0.150 0.000 1.181 304 A CA 1.921 54.033 52.037 0.125 0.000 0.623 304 A CB -0.855 18.202 19.000 0.096 0.000 0.818 304 A HN 0.503 nan 8.150 nan 0.000 0.443 305 D N -0.857 119.621 120.400 0.131 0.000 2.123 305 D HA -0.156 4.241 4.640 -0.405 0.000 0.196 305 D C 2.102 178.509 176.300 0.178 0.000 0.992 305 D CA 1.367 55.454 54.000 0.144 0.000 0.833 305 D CB -0.297 40.566 40.800 0.105 0.000 0.954 305 D HN 0.486 nan 8.370 nan 0.000 0.455 306 R N 0.063 120.673 120.500 0.183 0.000 2.075 306 R HA -0.010 4.087 4.340 -0.405 0.000 0.232 306 R C 2.484 178.931 176.300 0.244 0.000 1.126 306 R CA 0.667 56.916 56.100 0.249 0.000 0.963 306 R CB -0.195 30.241 30.300 0.226 0.000 0.858 306 R HN 0.158 nan 8.270 nan 0.000 0.435 307 I N -0.172 120.513 120.570 0.192 0.000 2.226 307 I HA -0.284 3.643 4.170 -0.405 0.000 0.245 307 I C 1.966 178.179 176.117 0.161 0.000 1.100 307 I CA 1.076 62.478 61.300 0.170 0.000 1.374 307 I CB -0.245 37.845 38.000 0.150 0.000 1.057 307 I HN 0.164 nan 8.210 nan 0.000 0.413 308 F N 1.462 121.440 119.950 0.047 0.000 2.102 308 F HA -0.237 4.047 4.527 -0.405 0.000 0.298 308 F C 2.624 178.405 175.800 -0.032 0.000 1.105 308 F CA 2.020 60.029 58.000 0.015 0.000 1.239 308 F CB -0.597 38.409 39.000 0.009 0.000 0.991 308 F HN -0.037 nan 8.300 nan 0.000 0.474 309 T N -0.896 113.640 114.554 -0.030 0.000 2.643 309 T HA -0.226 3.881 4.350 -0.405 0.000 0.264 309 T C 1.565 176.009 174.700 -0.427 0.000 1.045 309 T CA 2.117 64.026 62.100 -0.318 0.000 1.155 309 T CB -0.651 67.921 68.868 -0.493 0.000 0.863 309 T HN 0.282 nan 8.240 nan 0.000 0.420 310 Y N 1.070 121.367 120.300 -0.004 0.000 2.497 310 Y HA 0.254 4.561 4.550 -0.405 0.000 0.265 310 Y C 0.956 176.855 175.900 -0.002 0.000 1.111 310 Y CA -0.647 57.451 58.100 -0.003 0.000 1.288 310 Y CB -0.686 37.785 38.460 0.018 0.000 1.082 310 Y HN 0.224 nan 8.280 nan 0.000 0.536 311 N N 0.445 119.222 118.700 0.129 0.000 2.710 311 N HA -0.241 4.256 4.740 -0.405 0.000 0.249 311 N C -0.689 174.907 175.510 0.143 0.000 1.059 311 N CA 0.415 53.531 53.050 0.110 0.000 0.720 311 N CB -1.175 37.348 38.487 0.061 0.000 0.983 311 N HN 0.311 nan 8.380 nan 0.000 0.544 312 R N 0.388 120.973 120.500 0.142 0.000 2.442 312 R HA 0.120 4.217 4.340 -0.405 0.000 0.291 312 R C 1.522 177.867 176.300 0.075 0.000 1.069 312 R CA -0.668 55.487 56.100 0.092 0.000 1.022 312 R CB 0.430 30.757 30.300 0.045 0.000 0.976 312 R HN 0.187 nan 8.270 nan 0.000 0.443 313 L N 3.443 124.692 121.223 0.044 0.000 2.043 313 L HA -0.262 3.835 4.340 -0.405 0.000 0.212 313 L C 2.042 178.886 176.870 -0.043 0.000 1.075 313 L CA 2.030 56.846 54.840 -0.041 0.000 0.752 313 L CB -0.496 41.442 42.059 -0.201 0.000 0.891 313 L HN 0.763 nan 8.230 nan 0.000 0.432 314 E N -0.930 119.250 120.200 -0.033 0.000 2.097 314 E HA -0.280 3.828 4.350 -0.405 0.000 0.196 314 E C 1.591 178.183 176.600 -0.014 0.000 1.000 314 E CA 1.722 58.106 56.400 -0.025 0.000 0.804 314 E CB -0.080 29.599 29.700 -0.034 0.000 0.740 314 E HN 0.618 nan 8.360 nan 0.000 0.454 315 D N -0.418 119.987 120.400 0.008 0.000 2.194 315 D HA -0.043 4.354 4.640 -0.405 0.000 0.204 315 D C 2.064 178.376 176.300 0.020 0.000 0.964 315 D CA 0.664 54.676 54.000 0.020 0.000 0.846 315 D CB -0.148 40.686 40.800 0.057 0.000 0.962 315 D HN 0.051 nan 8.370 nan 0.000 0.490 316 S N 0.453 116.179 115.700 0.044 0.000 2.368 316 S HA -0.069 4.158 4.470 -0.405 0.000 0.225 316 S C 2.169 176.775 174.600 0.009 0.000 1.030 316 S CA 0.513 58.748 58.200 0.059 0.000 0.999 316 S CB -0.057 63.235 63.200 0.154 0.000 0.844 316 S HN 0.260 nan 8.310 nan 0.000 0.459 317 I N 0.855 121.413 120.570 -0.020 0.000 2.202 317 I HA -0.160 3.767 4.170 -0.405 0.000 0.242 317 I C 2.295 178.343 176.117 -0.115 0.000 1.091 317 I CA 0.774 62.039 61.300 -0.059 0.000 1.368 317 I CB -0.307 37.675 38.000 -0.030 0.000 1.058 317 I HN 0.237 nan 8.210 nan 0.000 0.410 318 L N 1.238 122.405 121.223 -0.094 0.000 2.046 318 L HA -0.088 4.009 4.340 -0.405 0.000 0.208 318 L C 2.344 179.118 176.870 -0.160 0.000 1.077 318 L CA 2.231 56.993 54.840 -0.131 0.000 0.747 318 L CB -1.259 40.751 42.059 -0.082 0.000 0.896 318 L HN 0.193 nan 8.230 nan 0.000 0.432 319 G N -1.192 107.541 108.800 -0.111 0.000 2.418 319 G HA2 -0.210 3.507 3.960 -0.405 0.000 0.217 319 G HA3 -0.210 3.507 3.960 -0.405 0.000 0.217 319 G C 1.534 176.352 174.900 -0.136 0.000 1.158 319 G CA 0.583 45.609 45.100 -0.122 0.000 0.771 319 G HN 0.599 nan 8.290 nan 0.000 0.545 320 G N 0.786 109.520 108.800 -0.111 0.000 2.440 320 G HA2 -0.222 3.496 3.960 -0.405 0.000 0.218 320 G HA3 -0.222 3.496 3.960 -0.405 0.000 0.218 320 G C 1.895 176.670 174.900 -0.208 0.000 1.154 320 G CA 1.070 46.102 45.100 -0.114 0.000 0.767 320 G HN 0.431 nan 8.290 nan 0.000 0.552 321 M N -0.131 119.265 119.600 -0.339 0.000 2.117 321 M HA 0.046 4.284 4.480 -0.405 0.000 0.262 321 M C 2.550 178.692 176.300 -0.264 0.000 1.065 321 M CA 1.236 56.200 55.300 -0.561 0.000 1.114 321 M CB -0.338 31.725 32.600 -0.896 0.000 1.361 321 M HN 0.180 nan 8.290 nan 0.000 0.408 322 I N 0.059 120.476 120.570 -0.255 0.000 2.252 322 I HA -0.282 3.645 4.170 -0.405 0.000 0.245 322 I C 2.243 178.236 176.117 -0.208 0.000 1.102 322 I CA 1.299 62.430 61.300 -0.281 0.000 1.385 322 I CB -0.264 37.397 38.000 -0.565 0.000 1.064 322 I HN 0.243 nan 8.210 nan 0.000 0.414 323 I N 0.047 120.513 120.570 -0.173 0.000 2.226 323 I HA -0.298 3.629 4.170 -0.405 0.000 0.245 323 I C 2.452 178.498 176.117 -0.118 0.000 1.100 323 I CA 1.194 62.447 61.300 -0.079 0.000 1.374 323 I CB -0.192 37.797 38.000 -0.019 0.000 1.057 323 I HN 0.230 nan 8.210 nan 0.000 0.413 324 L N 0.875 121.964 121.223 -0.223 0.000 2.093 324 L HA -0.230 3.867 4.340 -0.405 0.000 0.208 324 L C 1.982 178.699 176.870 -0.255 0.000 1.085 324 L CA 2.043 56.587 54.840 -0.494 0.000 0.755 324 L CB -0.578 41.220 42.059 -0.435 0.000 0.904 324 L HN 0.222 nan 8.230 nan 0.000 0.435 325 D N -1.127 119.238 120.400 -0.057 0.000 2.117 325 D HA -0.194 4.203 4.640 -0.405 0.000 0.198 325 D C 1.944 178.247 176.300 0.006 0.000 0.982 325 D CA 1.215 55.236 54.000 0.035 0.000 0.828 325 D CB 0.099 40.956 40.800 0.093 0.000 0.967 325 D HN 0.367 nan 8.370 nan 0.000 0.464 326 E N -0.335 119.862 120.200 -0.004 0.000 2.072 326 E HA -0.039 4.068 4.350 -0.405 0.000 0.190 326 E C 2.271 178.875 176.600 0.007 0.000 0.982 326 E CA 0.624 57.048 56.400 0.040 0.000 0.803 326 E CB 0.038 29.795 29.700 0.095 0.000 0.755 326 E HN 0.432 nan 8.360 nan 0.000 0.453 327 L N 0.054 121.263 121.223 -0.023 0.000 2.408 327 L HA 0.098 4.195 4.340 -0.405 0.000 0.215 327 L C 0.654 177.500 176.870 -0.039 0.000 1.081 327 L CA -0.001 54.843 54.840 0.006 0.000 0.840 327 L CB -0.076 42.095 42.059 0.187 0.000 1.002 327 L HN 0.078 nan 8.230 nan 0.000 0.468 328 N N 0.486 119.086 118.700 -0.165 0.000 2.754 328 N HA -0.233 4.264 4.740 -0.405 0.000 0.248 328 N C 0.071 175.570 175.510 -0.018 0.000 1.093 328 N CA 0.445 53.443 53.050 -0.087 0.000 0.699 328 N CB -1.355 37.106 38.487 -0.044 0.000 1.016 328 N HN 0.377 nan 8.380 nan 0.000 0.552 329 F N -0.851 119.123 119.950 0.040 0.000 2.173 329 F HA 0.425 4.708 4.527 -0.408 0.000 0.280 329 F C 1.976 177.882 175.800 0.177 0.000 1.175 329 F CA 0.026 58.056 58.000 0.050 0.000 1.166 329 F CB -0.008 38.976 39.000 -0.027 0.000 1.589 329 F HN 0.095 nan 8.300 nan 0.000 0.513 330 E N -0.342 120.083 120.200 0.374 0.000 2.132 330 E HA 0.204 4.311 4.350 -0.405 0.000 0.193 330 E C -0.292 176.392 176.600 0.139 0.000 0.951 330 E CA 0.256 56.830 56.400 0.289 0.000 0.843 330 E CB 0.532 30.406 29.700 0.291 0.000 0.807 330 E HN 0.584 nan 8.360 nan 0.000 0.467 331 I N 1.181 121.875 120.570 0.206 0.000 2.692 331 I HA 0.263 4.190 4.170 -0.405 0.000 0.293 331 I C -1.953 174.350 176.117 0.310 0.000 1.200 331 I CA -1.071 60.263 61.300 0.057 0.000 1.036 331 I CB 1.954 39.794 38.000 -0.266 0.000 1.258 331 I HN 0.067 nan 8.210 nan 0.000 0.421 332 L N 7.110 128.506 121.223 0.287 0.000 2.317 332 L HA 0.533 4.630 4.340 -0.405 0.000 0.281 332 L C -0.881 176.194 176.870 0.341 0.000 1.024 332 L CA 0.179 55.241 54.840 0.371 0.000 0.810 332 L CB 1.430 43.666 42.059 0.295 0.000 1.240 332 L HN 0.652 nan 8.230 nan 0.000 0.427 333 Q N 4.229 124.209 119.800 0.299 0.000 2.333 333 Q HA 0.555 4.652 4.340 -0.405 0.000 0.267 333 Q C -2.019 174.047 176.000 0.111 0.000 1.012 333 Q CA -0.647 55.289 55.803 0.222 0.000 0.824 333 Q CB 2.135 31.010 28.738 0.228 0.000 1.290 333 Q HN 0.570 nan 8.270 nan 0.000 0.449 334 V N 4.571 124.511 119.914 0.044 0.000 2.540 334 V HA 0.398 4.275 4.120 -0.405 0.000 0.302 334 V C -0.959 175.106 176.094 -0.049 0.000 1.035 334 V CA -0.801 61.474 62.300 -0.041 0.000 0.873 334 V CB 1.528 33.351 31.823 -0.001 0.000 0.992 334 V HN 0.893 nan 8.190 nan 0.000 0.428 335 H N 0.965 119.998 119.070 -0.063 0.000 2.495 335 H HA 0.899 5.212 4.556 -0.405 0.000 0.348 335 H C -0.121 175.086 175.328 -0.202 0.000 1.113 335 H CA -0.528 55.442 56.048 -0.131 0.000 1.195 335 H CB 1.880 31.590 29.762 -0.087 0.000 1.521 335 H HN 0.677 nan 8.280 nan 0.000 0.509 336 T N -0.988 113.420 114.554 -0.244 0.000 2.838 336 T HA 0.237 4.345 4.350 -0.405 0.000 0.292 336 T C 0.825 175.357 174.700 -0.280 0.000 1.113 336 T CA -0.407 61.495 62.100 -0.331 0.000 1.008 336 T CB 1.294 69.763 68.868 -0.664 0.000 1.259 336 T HN 0.563 nan 8.240 nan 0.000 0.520 337 T N 0.318 114.701 114.554 -0.285 0.000 2.684 337 T HA -0.074 4.033 4.350 -0.405 0.000 0.267 337 T C 0.961 175.342 174.700 -0.533 0.000 1.036 337 T CA 1.922 63.756 62.100 -0.444 0.000 1.148 337 T CB -0.558 67.940 68.868 -0.616 0.000 0.863 337 T HN 0.688 nan 8.240 nan 0.000 0.436 338 Y N 0.104 120.366 120.300 -0.062 0.000 2.458 338 Y HA 0.324 4.631 4.550 -0.405 0.000 0.254 338 Y C 0.257 176.231 175.900 0.124 0.000 1.120 338 Y CA -1.209 56.923 58.100 0.054 0.000 1.282 338 Y CB 0.207 38.749 38.460 0.138 0.000 1.109 338 Y HN 0.402 nan 8.280 nan 0.000 0.526 339 Y N -2.600 117.778 120.300 0.129 0.000 2.581 339 Y HA 0.709 5.014 4.550 -0.407 0.000 0.337 339 Y C -2.017 173.896 175.900 0.022 0.000 1.108 339 Y CA -2.287 55.850 58.100 0.061 0.000 1.033 339 Y CB 0.786 39.259 38.460 0.021 0.000 1.318 339 Y HN -0.278 nan 8.280 nan 0.000 0.459 340 L N 4.226 125.536 121.223 0.145 0.000 2.330 340 L HA 0.705 4.802 4.340 -0.405 0.000 0.271 340 L C -0.516 176.422 176.870 0.113 0.000 1.013 340 L CA -0.970 53.909 54.840 0.066 0.000 0.816 340 L CB 2.043 44.106 42.059 0.008 0.000 1.287 340 L HN 0.980 nan 8.230 nan 0.000 0.435 341 M N 1.406 121.030 119.600 0.040 0.000 2.421 341 M HA 0.501 4.738 4.480 -0.405 0.000 0.287 341 M C -2.059 174.243 176.300 0.004 0.000 1.183 341 M CA -0.503 54.806 55.300 0.014 0.000 0.916 341 M CB 1.974 34.624 32.600 0.083 0.000 1.701 341 M HN 0.369 nan 8.290 nan 0.000 0.470 342 Y N 3.818 124.134 120.300 0.027 0.000 2.409 342 Y HA 0.697 4.997 4.550 -0.417 0.000 0.339 342 Y C -0.724 175.181 175.900 0.009 0.000 1.033 342 Y CA -1.032 57.088 58.100 0.034 0.000 1.094 342 Y CB 1.795 40.285 38.460 0.051 0.000 1.210 342 Y HN 0.544 nan 8.280 nan 0.000 0.456 343 I N 3.351 124.036 120.570 0.192 0.000 2.468 343 I HA 0.405 4.332 4.170 -0.405 0.000 0.285 343 I C -0.359 175.753 176.117 -0.008 0.000 1.039 343 I CA -0.518 60.814 61.300 0.053 0.000 1.074 343 I CB 1.976 39.950 38.000 -0.044 0.000 1.228 343 I HN 0.633 nan 8.210 nan 0.000 0.436 344 T N 1.185 115.733 114.554 -0.010 0.000 2.907 344 T HA 0.508 4.615 4.350 -0.405 0.000 0.290 344 T C -0.216 174.430 174.700 -0.090 0.000 1.066 344 T CA -0.806 61.237 62.100 -0.095 0.000 1.012 344 T CB 1.555 70.398 68.868 -0.042 0.000 1.184 344 T HN 0.339 nan 8.240 nan 0.000 0.522 345 H N 0.915 119.992 119.070 0.012 0.000 2.679 345 H HA 0.237 4.549 4.556 -0.406 0.000 0.369 345 H C 1.757 177.054 175.328 -0.051 0.000 1.178 345 H CA -0.029 55.985 56.048 -0.055 0.000 1.419 345 H CB 1.032 30.747 29.762 -0.078 0.000 1.458 345 H HN 0.788 nan 8.280 nan 0.000 0.605 346 R N 0.864 121.380 120.500 0.027 0.000 2.200 346 R HA -0.127 3.970 4.340 -0.405 0.000 0.234 346 R C 0.283 176.586 176.300 0.006 0.000 1.127 346 R CA 1.845 57.942 56.100 -0.005 0.000 0.989 346 R CB -0.157 30.112 30.300 -0.052 0.000 0.869 346 R HN 0.505 nan 8.270 nan 0.000 0.459 347 D N 0.028 120.440 120.400 0.019 0.000 2.328 347 D HA -0.056 4.341 4.640 -0.405 0.000 0.221 347 D C -0.185 176.119 176.300 0.006 0.000 1.072 347 D CA -0.441 53.559 54.000 -0.001 0.000 0.850 347 D CB -0.547 40.240 40.800 -0.021 0.000 0.922 347 D HN 0.149 nan 8.370 nan 0.000 0.516 348 N N 1.631 120.351 118.700 0.034 0.000 2.412 348 N HA -0.034 4.463 4.740 -0.405 0.000 0.254 348 N C -1.538 173.935 175.510 -0.062 0.000 1.232 348 N CA -0.761 52.306 53.050 0.028 0.000 0.880 348 N CB 1.484 40.001 38.487 0.051 0.000 1.076 348 N HN -0.110 nan 8.380 nan 0.000 0.458 349 P HA -0.004 nan 4.420 nan 0.000 0.222 349 P C -0.015 176.928 177.300 -0.594 0.000 1.147 349 P CA 0.638 63.533 63.100 -0.342 0.000 0.790 349 P CB 0.267 31.775 31.700 -0.320 0.000 0.780 350 L N 0.113 121.150 121.223 -0.310 0.000 2.397 350 L HA 0.148 4.245 4.340 -0.405 0.000 0.271 350 L C 1.077 177.867 176.870 -0.133 0.000 1.148 350 L CA -0.024 54.685 54.840 -0.218 0.000 0.825 350 L CB 0.260 42.297 42.059 -0.038 0.000 1.117 350 L HN -0.060 nan 8.230 nan 0.000 0.456 351 S N 1.181 116.827 115.700 -0.090 0.000 2.600 351 S HA 0.160 4.387 4.470 -0.405 0.000 0.265 351 S C 0.884 175.468 174.600 -0.026 0.000 1.325 351 S CA -0.505 57.669 58.200 -0.043 0.000 1.002 351 S CB 0.479 63.665 63.200 -0.023 0.000 0.921 351 S HN 0.656 nan 8.310 nan 0.000 0.554 352 E N 0.301 120.506 120.200 0.009 0.000 2.153 352 E HA -0.197 3.911 4.350 -0.405 0.000 0.194 352 E C 1.833 178.455 176.600 0.036 0.000 0.988 352 E CA 1.341 57.768 56.400 0.045 0.000 0.811 352 E CB -0.121 29.619 29.700 0.066 0.000 0.746 352 E HN 0.856 nan 8.360 nan 0.000 0.466 353 E N 1.673 121.873 120.200 0.000 0.000 2.072 353 E HA -0.204 3.903 4.350 -0.405 0.000 0.191 353 E C 1.612 178.162 176.600 -0.084 0.000 0.985 353 E CA 1.507 57.899 56.400 -0.014 0.000 0.801 353 E CB -0.014 29.677 29.700 -0.016 0.000 0.750 353 E HN 0.256 nan 8.360 nan 0.000 0.452 354 E N 0.086 120.152 120.200 -0.223 0.000 2.077 354 E HA -0.146 3.961 4.350 -0.405 0.000 0.193 354 E C 2.251 178.720 176.600 -0.219 0.000 0.989 354 E CA 1.235 57.279 56.400 -0.593 0.000 0.800 354 E CB -0.176 29.026 29.700 -0.830 0.000 0.746 354 E HN 0.304 nan 8.360 nan 0.000 0.452 355 L N 0.636 121.872 121.223 0.022 0.000 2.017 355 L HA -0.206 3.891 4.340 -0.405 0.000 0.208 355 L C 2.616 179.702 176.870 0.359 0.000 1.073 355 L CA 1.096 56.101 54.840 0.275 0.000 0.745 355 L CB -0.518 41.676 42.059 0.225 0.000 0.894 355 L HN 0.152 nan 8.230 nan 0.000 0.432 356 A N 0.254 123.196 122.820 0.202 0.000 1.908 356 A HA -0.236 3.841 4.320 -0.405 0.000 0.218 356 A C 2.314 180.033 177.584 0.224 0.000 1.181 356 A CA 1.866 54.007 52.037 0.173 0.000 0.627 356 A CB -0.384 18.679 19.000 0.106 0.000 0.818 356 A HN 0.356 nan 8.150 nan 0.000 0.445 357 K N -0.360 120.181 120.400 0.234 0.000 2.148 357 K HA -0.086 3.991 4.320 -0.405 0.000 0.204 357 K C 2.405 179.295 176.600 0.483 0.000 1.050 357 K CA 1.245 57.741 56.287 0.348 0.000 0.942 357 K CB -0.193 32.532 32.500 0.376 0.000 0.724 357 K HN 0.477 nan 8.250 nan 0.000 0.446 358 S N 1.290 117.335 115.700 0.573 0.000 2.355 358 S HA -0.080 4.147 4.470 -0.405 0.000 0.222 358 S C 1.964 176.805 174.600 0.401 0.000 1.031 358 S CA 0.839 59.382 58.200 0.571 0.000 0.993 358 S CB -0.203 63.450 63.200 0.755 0.000 0.859 358 S HN 0.197 nan 8.310 nan 0.000 0.453 359 L N 1.230 122.614 121.223 0.269 0.000 2.017 359 L HA -0.108 3.989 4.340 -0.405 0.000 0.208 359 L C 2.843 179.827 176.870 0.191 0.000 1.073 359 L CA 2.035 56.922 54.840 0.079 0.000 0.745 359 L CB -0.685 41.362 42.059 -0.020 0.000 0.894 359 L HN 0.517 nan 8.230 nan 0.000 0.432 360 E N 0.165 120.526 120.200 0.270 0.000 2.118 360 E HA -0.298 3.810 4.350 -0.405 0.000 0.195 360 E C 2.162 178.959 176.600 0.328 0.000 0.992 360 E CA 1.469 58.063 56.400 0.323 0.000 0.804 360 E CB -0.153 29.770 29.700 0.372 0.000 0.741 360 E HN 0.415 nan 8.360 nan 0.000 0.458 361 F N 0.618 120.719 119.950 0.251 0.000 2.186 361 F HA 0.004 4.332 4.527 -0.331 0.000 0.299 361 F C 2.001 177.936 175.800 0.225 0.000 1.090 361 F CA 1.732 59.901 58.000 0.282 0.000 1.307 361 F CB -0.496 38.587 39.000 0.139 0.000 1.019 361 F HN 0.078 nan 8.300 nan 0.000 0.489 362 G N -1.279 107.704 108.800 0.305 0.000 2.421 362 G HA2 -0.316 3.401 3.960 -0.405 0.000 0.216 362 G HA3 -0.316 3.401 3.960 -0.405 0.000 0.216 362 G C 1.657 176.564 174.900 0.012 0.000 1.171 362 G CA 1.322 46.507 45.100 0.141 0.000 0.775 362 G HN 0.395 nan 8.290 nan 0.000 0.543 363 T N -0.055 114.516 114.554 0.029 0.000 2.951 363 T HA -0.052 4.055 4.350 -0.405 0.000 0.268 363 T C 2.516 177.154 174.700 -0.105 0.000 1.073 363 T CA 2.080 64.166 62.100 -0.023 0.000 1.134 363 T CB -0.424 68.470 68.868 0.044 0.000 0.884 363 T HN 0.254 nan 8.240 nan 0.000 0.479 364 T N 2.051 116.528 114.554 -0.128 0.000 2.857 364 T HA 0.035 4.142 4.350 -0.405 0.000 0.266 364 T C 1.735 176.211 174.700 -0.373 0.000 1.048 364 T CA 1.047 62.954 62.100 -0.321 0.000 1.139 364 T CB -0.331 68.282 68.868 -0.425 0.000 0.874 364 T HN 0.220 nan 8.240 nan 0.000 0.455 365 L N 1.500 122.566 121.223 -0.262 0.000 2.027 365 L HA 0.132 4.230 4.340 -0.405 0.000 0.206 365 L C 2.635 179.416 176.870 -0.149 0.000 1.074 365 L CA 1.783 56.507 54.840 -0.193 0.000 0.745 365 L CB -0.993 40.945 42.059 -0.202 0.000 0.898 365 L HN 0.208 nan 8.230 nan 0.000 0.433 366 A N -0.329 122.411 122.820 -0.133 0.000 1.883 366 A HA -0.191 3.886 4.320 -0.405 0.000 0.217 366 A C 2.466 179.968 177.584 -0.136 0.000 1.186 366 A CA 2.094 54.058 52.037 -0.122 0.000 0.624 366 A CB -1.297 17.631 19.000 -0.121 0.000 0.822 366 A HN 0.588 nan 8.150 nan 0.000 0.444 367 A N -0.209 122.512 122.820 -0.165 0.000 1.908 367 A HA 0.112 4.189 4.320 -0.405 0.000 0.218 367 A C 2.534 180.016 177.584 -0.169 0.000 1.181 367 A CA 2.329 54.263 52.037 -0.172 0.000 0.627 367 A CB -1.103 17.768 19.000 -0.215 0.000 0.818 367 A HN 1.134 nan 8.150 nan 0.000 0.445 368 A N -0.451 122.250 122.820 -0.199 0.000 1.883 368 A HA -0.204 3.873 4.320 -0.405 0.000 0.217 368 A C 2.279 179.795 177.584 -0.113 0.000 1.186 368 A CA 1.874 53.812 52.037 -0.166 0.000 0.624 368 A CB -0.527 18.364 19.000 -0.181 0.000 0.822 368 A HN 0.547 nan 8.150 nan 0.000 0.444 369 R N -0.597 119.841 120.500 -0.102 0.000 2.096 369 R HA -0.082 4.015 4.340 -0.405 0.000 0.235 369 R C 2.281 178.533 176.300 -0.081 0.000 1.127 369 R CA 1.315 57.367 56.100 -0.080 0.000 0.968 369 R CB -0.362 29.893 30.300 -0.075 0.000 0.861 369 R HN 0.466 nan 8.270 nan 0.000 0.440 370 A N -0.343 122.422 122.820 -0.091 0.000 1.969 370 A HA -0.090 3.987 4.320 -0.405 0.000 0.218 370 A C 2.072 179.608 177.584 -0.080 0.000 1.169 370 A CA 1.733 53.718 52.037 -0.086 0.000 0.635 370 A CB -0.205 18.740 19.000 -0.093 0.000 0.810 370 A HN 0.375 nan 8.150 nan 0.000 0.445 371 S N -0.663 114.985 115.700 -0.087 0.000 2.406 371 S HA 0.122 4.349 4.470 -0.405 0.000 0.224 371 S C 1.601 176.161 174.600 -0.067 0.000 1.030 371 S CA 1.035 59.187 58.200 -0.079 0.000 0.958 371 S CB -0.157 62.987 63.200 -0.092 0.000 0.811 371 S HN 0.503 nan 8.310 nan 0.000 0.489 372 L N -0.149 121.034 121.223 -0.066 0.000 2.515 372 L HA 0.336 4.433 4.340 -0.405 0.000 0.223 372 L C 2.012 178.852 176.870 -0.050 0.000 1.079 372 L CA 0.565 55.373 54.840 -0.054 0.000 0.857 372 L CB -0.288 41.740 42.059 -0.051 0.000 1.050 372 L HN 0.490 nan 8.230 nan 0.000 0.476 373 G N 0.546 109.313 108.800 -0.055 0.000 2.383 373 G HA2 -0.254 3.464 3.960 -0.405 0.000 0.229 373 G HA3 -0.254 3.464 3.960 -0.405 0.000 0.229 373 G C -0.017 174.852 174.900 -0.052 0.000 1.089 373 G CA 0.296 45.364 45.100 -0.053 0.000 0.640 373 G HN 0.476 nan 8.290 nan 0.000 0.510 374 D N -0.355 120.018 120.400 -0.045 0.000 2.803 374 D HA 0.458 4.856 4.640 -0.405 0.000 0.218 374 D C -0.769 175.513 176.300 -0.030 0.000 1.245 374 D CA -0.834 53.142 54.000 -0.040 0.000 0.821 374 D CB 0.914 41.691 40.800 -0.038 0.000 1.626 374 D HN 0.131 nan 8.370 nan 0.000 0.487 375 I N 1.736 122.293 120.570 -0.023 0.000 2.342 375 I HA 0.254 4.181 4.170 -0.405 0.000 0.291 375 I C 1.485 177.601 176.117 -0.002 0.000 1.010 375 I CA -0.274 61.020 61.300 -0.010 0.000 1.308 375 I CB 1.084 39.085 38.000 0.001 0.000 1.400 375 I HN 0.470 nan 8.210 nan 0.000 0.488 376 R N 3.247 123.747 120.500 0.000 0.000 2.369 376 R HA 0.350 4.447 4.340 -0.405 0.000 0.210 376 R C 0.650 176.956 176.300 0.009 0.000 0.881 376 R CA -0.064 56.038 56.100 0.003 0.000 1.031 376 R CB 1.197 31.496 30.300 -0.002 0.000 1.184 376 R HN 0.781 nan 8.270 nan 0.000 0.581 377 G N 0.062 108.869 108.800 0.013 0.000 2.677 377 G HA2 0.220 3.938 3.960 -0.405 0.000 0.291 377 G HA3 0.220 3.938 3.960 -0.405 0.000 0.291 377 G C -2.533 172.384 174.900 0.028 0.000 1.435 377 G CA -0.931 44.179 45.100 0.016 0.000 0.826 377 G HN -0.310 nan 8.290 nan 0.000 0.491 378 P HA -0.075 nan 4.420 nan 0.000 0.218 378 P C 0.682 178.028 177.300 0.077 0.000 1.148 378 P CA 1.056 64.183 63.100 0.046 0.000 0.822 378 P CB 0.326 32.035 31.700 0.016 0.000 0.784 379 D N 0.147 120.580 120.400 0.054 0.000 2.265 379 D HA -0.142 4.255 4.640 -0.405 0.000 0.208 379 D C 1.433 177.766 176.300 0.054 0.000 0.977 379 D CA 0.932 54.966 54.000 0.057 0.000 0.871 379 D CB -0.662 40.157 40.800 0.032 0.000 0.925 379 D HN 0.169 nan 8.370 nan 0.000 0.485 380 D N -0.546 119.881 120.400 0.045 0.000 2.218 380 D HA -0.176 4.221 4.640 -0.405 0.000 0.204 380 D C 1.739 178.045 176.300 0.010 0.000 0.976 380 D CA 0.423 54.431 54.000 0.015 0.000 0.853 380 D CB -0.421 40.382 40.800 0.006 0.000 0.939 380 D HN 0.314 nan 8.370 nan 0.000 0.481 381 Y N 2.054 122.312 120.300 -0.070 0.000 2.181 381 Y HA -0.279 4.047 4.550 -0.375 0.000 0.284 381 Y C 1.793 177.633 175.900 -0.101 0.000 1.179 381 Y CA 1.671 59.701 58.100 -0.117 0.000 1.179 381 Y CB 0.021 38.424 38.460 -0.094 0.000 0.973 381 Y HN -0.078 nan 8.280 nan 0.000 0.519 382 K N -0.925 119.450 120.400 -0.041 0.000 2.211 382 K HA -0.115 3.962 4.320 -0.405 0.000 0.203 382 K C 1.991 178.490 176.600 -0.168 0.000 1.050 382 K CA 1.270 57.497 56.287 -0.101 0.000 0.945 382 K CB -0.340 32.160 32.500 -0.000 0.000 0.732 382 K HN 0.216 nan 8.250 nan 0.000 0.451 383 V N 1.280 121.105 119.914 -0.149 0.000 2.332 383 V HA -0.215 3.662 4.120 -0.405 0.000 0.248 383 V C 2.421 178.386 176.094 -0.216 0.000 1.055 383 V CA 2.255 64.466 62.300 -0.147 0.000 1.038 383 V CB -0.950 30.807 31.823 -0.110 0.000 0.651 383 V HN 0.511 nan 8.190 nan 0.000 0.450 384 G N -0.408 108.199 108.800 -0.322 0.000 2.422 384 G HA2 -0.201 3.516 3.960 -0.405 0.000 0.218 384 G HA3 -0.201 3.516 3.960 -0.405 0.000 0.218 384 G C 1.539 176.194 174.900 -0.408 0.000 1.146 384 G CA 0.708 45.572 45.100 -0.392 0.000 0.769 384 G HN 0.494 nan 8.290 nan 0.000 0.547 385 L N -0.375 120.591 121.223 -0.429 0.000 2.265 385 L HA -0.008 4.089 4.340 -0.405 0.000 0.215 385 L C 2.610 179.341 176.870 -0.231 0.000 1.117 385 L CA 0.905 55.552 54.840 -0.322 0.000 0.782 385 L CB -0.122 41.800 42.059 -0.229 0.000 0.914 385 L HN 0.178 nan 8.230 nan 0.000 0.441 386 K N -0.676 119.605 120.400 -0.199 0.000 2.459 386 K HA 0.089 4.166 4.320 -0.405 0.000 0.193 386 K C 0.114 176.621 176.600 -0.154 0.000 1.030 386 K CA 0.004 56.204 56.287 -0.144 0.000 1.026 386 K CB 0.444 32.875 32.500 -0.114 0.000 0.809 386 K HN 0.034 nan 8.250 nan 0.000 0.504 387 V N 4.312 124.102 119.914 -0.207 0.000 2.406 387 V HA 0.153 4.030 4.120 -0.405 0.000 0.272 387 V C -2.034 173.913 176.094 -0.245 0.000 1.043 387 V CA -2.014 60.170 62.300 -0.193 0.000 0.915 387 V CB 0.899 32.602 31.823 -0.200 0.000 0.988 387 V HN 0.089 nan 8.190 nan 0.000 0.466 388 P HA 0.233 nan 4.420 nan 0.000 0.274 388 P C -0.475 176.724 177.300 -0.168 0.000 1.246 388 P CA -0.463 62.547 63.100 -0.150 0.000 0.795 388 P CB 0.553 32.237 31.700 -0.027 0.000 1.006 389 F N 0.738 120.697 119.950 0.014 0.000 2.553 389 F HA 0.026 4.306 4.527 -0.412 0.000 0.356 389 F C 1.769 177.600 175.800 0.052 0.000 1.142 389 F CA 0.460 58.480 58.000 0.034 0.000 1.322 389 F CB -0.450 38.577 39.000 0.045 0.000 1.126 389 F HN 0.366 nan 8.300 nan 0.000 0.599 390 N N 1.336 120.202 118.700 0.277 0.000 2.326 390 N HA 0.002 4.500 4.740 -0.405 0.000 0.239 390 N C 0.573 176.191 175.510 0.180 0.000 1.301 390 N CA -0.294 52.881 53.050 0.209 0.000 0.909 390 N CB 0.234 38.890 38.487 0.282 0.000 1.156 390 N HN 0.564 nan 8.380 nan 0.000 0.462 391 E N 0.072 120.351 120.200 0.131 0.000 2.265 391 E HA -0.197 3.910 4.350 -0.405 0.000 0.196 391 E C 0.678 177.308 176.600 0.050 0.000 0.996 391 E CA 1.011 57.455 56.400 0.073 0.000 0.832 391 E CB -0.316 29.402 29.700 0.031 0.000 0.756 391 E HN 0.621 nan 8.360 nan 0.000 0.491 392 R N 0.841 121.374 120.500 0.056 0.000 2.334 392 R HA 0.207 4.304 4.340 -0.405 0.000 0.220 392 R C 1.910 178.292 176.300 0.137 0.000 0.917 392 R CA -0.010 56.110 56.100 0.033 0.000 1.073 392 R CB 0.107 30.330 30.300 -0.128 0.000 1.056 392 R HN 0.007 nan 8.270 nan 0.000 0.506 393 S N 1.752 117.532 115.700 0.133 0.000 2.353 393 S HA -0.174 4.053 4.470 -0.405 0.000 0.222 393 S C 1.623 176.271 174.600 0.081 0.000 1.035 393 S CA 1.333 59.599 58.200 0.109 0.000 1.025 393 S CB -0.007 63.249 63.200 0.094 0.000 0.902 393 S HN 0.418 nan 8.310 nan 0.000 0.440 394 E N -0.330 119.920 120.200 0.084 0.000 2.085 394 E HA -0.210 3.897 4.350 -0.405 0.000 0.194 394 E C 1.917 178.572 176.600 0.092 0.000 0.994 394 E CA 1.398 57.841 56.400 0.072 0.000 0.801 394 E CB -0.270 29.470 29.700 0.067 0.000 0.743 394 E HN 0.640 nan 8.360 nan 0.000 0.453 395 Y N 1.342 121.639 120.300 -0.006 0.000 2.200 395 Y HA -0.217 4.090 4.550 -0.405 0.000 0.290 395 Y C 2.191 178.086 175.900 -0.008 0.000 1.137 395 Y CA 1.029 59.120 58.100 -0.015 0.000 1.163 395 Y CB -0.200 38.239 38.460 -0.035 0.000 0.988 395 Y HN -0.200 nan 8.280 nan 0.000 0.518 396 V N 0.559 120.522 119.914 0.081 0.000 2.332 396 V HA -0.339 3.538 4.120 -0.405 0.000 0.248 396 V C 2.203 178.262 176.094 -0.059 0.000 1.055 396 V CA 2.435 64.725 62.300 -0.017 0.000 1.038 396 V CB -0.589 31.279 31.823 0.074 0.000 0.651 396 V HN 0.313 nan 8.190 nan 0.000 0.450 397 K N -0.300 120.099 120.400 -0.002 0.000 2.097 397 K HA -0.055 4.022 4.320 -0.405 0.000 0.205 397 K C 2.056 178.666 176.600 0.016 0.000 1.050 397 K CA 1.180 57.497 56.287 0.051 0.000 0.938 397 K CB -0.285 32.238 32.500 0.038 0.000 0.718 397 K HN 0.343 nan 8.250 nan 0.000 0.442 398 L N 0.619 121.807 121.223 -0.057 0.000 2.017 398 L HA -0.198 3.899 4.340 -0.405 0.000 0.208 398 L C 2.410 179.194 176.870 -0.144 0.000 1.073 398 L CA 1.110 55.890 54.840 -0.101 0.000 0.745 398 L CB -0.388 41.605 42.059 -0.111 0.000 0.894 398 L HN 0.131 nan 8.230 nan 0.000 0.432 399 R N -0.527 119.835 120.500 -0.230 0.000 2.120 399 R HA -0.151 3.946 4.340 -0.405 0.000 0.234 399 R C 2.141 178.396 176.300 -0.075 0.000 1.123 399 R CA 1.184 57.150 56.100 -0.223 0.000 0.975 399 R CB -0.989 29.106 30.300 -0.342 0.000 0.866 399 R HN 0.265 nan 8.270 nan 0.000 0.446 400 F N 2.738 122.559 119.950 -0.216 0.000 2.134 400 F HA -0.121 4.162 4.527 -0.405 0.000 0.299 400 F C 1.966 177.688 175.800 -0.131 0.000 1.097 400 F CA 1.341 59.233 58.000 -0.180 0.000 1.264 400 F CB -0.108 38.790 39.000 -0.171 0.000 1.001 400 F HN -0.097 nan 8.300 nan 0.000 0.479 401 E N 0.607 120.669 120.200 -0.230 0.000 2.077 401 E HA -0.208 3.899 4.350 -0.405 0.000 0.193 401 E C 2.160 178.626 176.600 -0.224 0.000 0.989 401 E CA 1.494 57.705 56.400 -0.315 0.000 0.800 401 E CB -0.526 29.060 29.700 -0.189 0.000 0.746 401 E HN 0.596 nan 8.360 nan 0.000 0.452 402 E N 0.684 120.792 120.200 -0.153 0.000 2.118 402 E HA -0.155 3.952 4.350 -0.405 0.000 0.195 402 E C 2.004 178.536 176.600 -0.113 0.000 0.992 402 E CA 1.074 57.402 56.400 -0.120 0.000 0.804 402 E CB -0.089 29.547 29.700 -0.108 0.000 0.741 402 E HN 0.212 nan 8.360 nan 0.000 0.458 403 A N 1.546 124.302 122.820 -0.107 0.000 1.898 403 A HA -0.206 3.871 4.320 -0.405 0.000 0.216 403 A C 1.923 179.446 177.584 -0.101 0.000 1.181 403 A CA 1.334 53.327 52.037 -0.074 0.000 0.620 403 A CB -0.261 18.735 19.000 -0.007 0.000 0.819 403 A HN 0.041 nan 8.150 nan 0.000 0.442 404 K N -0.386 119.898 120.400 -0.192 0.000 2.074 404 K HA -0.141 3.936 4.320 -0.405 0.000 0.209 404 K C 2.312 178.832 176.600 -0.133 0.000 1.048 404 K CA 1.483 57.647 56.287 -0.205 0.000 0.926 404 K CB -0.254 32.028 32.500 -0.363 0.000 0.713 404 K HN 0.422 nan 8.250 nan 0.000 0.444 405 S N 0.207 115.831 115.700 -0.127 0.000 2.447 405 S HA -0.050 4.177 4.470 -0.405 0.000 0.233 405 S C 1.763 176.324 174.600 -0.065 0.000 1.006 405 S CA 1.005 59.151 58.200 -0.090 0.000 0.957 405 S CB 0.094 63.242 63.200 -0.087 0.000 0.773 405 S HN 0.234 nan 8.310 nan 0.000 0.507 406 R N -0.682 119.779 120.500 -0.065 0.000 2.206 406 R HA 0.334 4.431 4.340 -0.405 0.000 0.198 406 R C -0.060 176.219 176.300 -0.037 0.000 0.986 406 R CA 0.199 56.270 56.100 -0.048 0.000 1.029 406 R CB 0.212 30.482 30.300 -0.049 0.000 0.966 406 R HN 0.306 nan 8.270 nan 0.000 0.487 407 L N 0.826 122.025 121.223 -0.039 0.000 2.344 407 L HA 0.395 4.492 4.340 -0.405 0.000 0.272 407 L C 0.315 177.181 176.870 -0.007 0.000 1.035 407 L CA -0.882 53.943 54.840 -0.024 0.000 0.807 407 L CB 1.317 43.356 42.059 -0.033 0.000 1.237 407 L HN -0.054 nan 8.230 nan 0.000 0.442 408 R N 2.132 122.643 120.500 0.018 0.000 2.402 408 R HA 0.087 4.184 4.340 -0.405 0.000 0.331 408 R C 0.561 176.917 176.300 0.094 0.000 1.040 408 R CA -0.170 55.957 56.100 0.045 0.000 0.980 408 R CB 0.444 30.778 30.300 0.057 0.000 0.967 408 R HN 0.642 nan 8.270 nan 0.000 0.440 409 M N 4.340 123.985 119.600 0.074 0.000 2.514 409 M HA -0.034 4.203 4.480 -0.405 0.000 0.258 409 M C 1.775 178.171 176.300 0.161 0.000 1.119 409 M CA 0.968 56.342 55.300 0.123 0.000 1.111 409 M CB -0.367 32.261 32.600 0.047 0.000 1.390 409 M HN 0.598 nan 8.290 nan 0.000 0.475 410 R N 0.404 120.951 120.500 0.080 0.000 2.120 410 R HA -0.101 3.996 4.340 -0.405 0.000 0.234 410 R C 0.774 177.042 176.300 -0.054 0.000 1.123 410 R CA 1.132 57.241 56.100 0.015 0.000 0.975 410 R CB -0.570 29.725 30.300 -0.008 0.000 0.866 410 R HN 0.218 nan 8.270 nan 0.000 0.446 411 E N 0.292 120.394 120.200 -0.162 0.000 2.494 411 E HA 0.052 4.159 4.350 -0.405 0.000 0.193 411 E C -0.581 175.595 176.600 -0.707 0.000 1.074 411 E CA 0.396 56.503 56.400 -0.488 0.000 0.867 411 E CB -0.048 29.241 29.700 -0.686 0.000 0.924 411 E HN 0.416 nan 8.360 nan 0.000 0.502 412 Y N -0.485 119.812 120.300 -0.004 0.000 2.588 412 Y HA 0.371 4.677 4.550 -0.407 0.000 0.343 412 Y C 0.153 176.053 175.900 -0.001 0.000 1.065 412 Y CA -1.143 56.947 58.100 -0.018 0.000 1.038 412 Y CB 1.464 39.904 38.460 -0.033 0.000 1.297 412 Y HN -0.373 nan 8.280 nan 0.000 0.467 413 K N 1.772 122.276 120.400 0.173 0.000 2.235 413 K HA 0.724 4.801 4.320 -0.405 0.000 0.266 413 K C -1.437 175.252 176.600 0.149 0.000 0.980 413 K CA -0.777 55.589 56.287 0.132 0.000 0.849 413 K CB 2.034 34.582 32.500 0.081 0.000 1.098 413 K HN 0.340 nan 8.250 nan 0.000 0.445 414 V N 3.202 123.222 119.914 0.176 0.000 2.588 414 V HA 0.399 4.276 4.120 -0.405 0.000 0.304 414 V C -0.678 175.571 176.094 0.259 0.000 1.042 414 V CA -0.925 61.490 62.300 0.192 0.000 0.877 414 V CB 1.977 33.931 31.823 0.218 0.000 0.996 414 V HN 0.456 nan 8.190 nan 0.000 0.425 415 V N 5.076 125.070 119.914 0.133 0.000 2.638 415 V HA 0.587 4.465 4.120 -0.405 0.000 0.306 415 V C -0.676 175.295 176.094 -0.204 0.000 1.052 415 V CA -0.555 61.780 62.300 0.057 0.000 0.885 415 V CB 2.298 34.214 31.823 0.155 0.000 0.999 415 V HN 0.603 nan 8.190 nan 0.000 0.424 416 V N 6.291 125.882 119.914 -0.538 0.000 2.531 416 V HA 0.626 4.503 4.120 -0.405 0.000 0.301 416 V C -0.415 175.510 176.094 -0.282 0.000 1.034 416 V CA -0.499 61.469 62.300 -0.555 0.000 0.865 416 V CB 1.785 32.907 31.823 -1.168 0.000 0.995 416 V HN 0.831 nan 8.190 nan 0.000 0.424 417 I N 3.234 123.743 120.570 -0.102 0.000 2.689 417 I HA 0.811 4.739 4.170 -0.405 0.000 0.299 417 I C -2.835 173.303 176.117 0.035 0.000 1.059 417 I CA -2.791 58.470 61.300 -0.064 0.000 1.055 417 I CB 2.584 40.561 38.000 -0.038 0.000 1.243 417 I HN 0.343 nan 8.210 nan 0.000 0.425 418 P HA 0.176 nan 4.420 nan 0.000 0.272 418 P C -0.488 176.987 177.300 0.292 0.000 1.223 418 P CA -0.139 63.055 63.100 0.157 0.000 0.784 418 P CB 0.512 32.279 31.700 0.112 0.000 0.923 419 T N -0.354 114.361 114.554 0.267 0.000 2.882 419 T HA 0.355 4.463 4.350 -0.405 0.000 0.287 419 T C 0.274 175.107 174.700 0.221 0.000 1.014 419 T CA -0.921 61.301 62.100 0.203 0.000 1.049 419 T CB 0.494 69.395 68.868 0.056 0.000 1.001 419 T HN 0.207 nan 8.240 nan 0.000 0.525 420 R N 1.786 122.316 120.500 0.050 0.000 2.296 420 R HA 0.343 4.441 4.340 -0.405 0.000 0.327 420 R C -0.576 175.671 176.300 -0.088 0.000 1.137 420 R CA -0.360 55.670 56.100 -0.116 0.000 1.020 420 R CB 0.109 30.227 30.300 -0.304 0.000 1.110 420 R HN 0.541 nan 8.270 nan 0.000 0.499 421 L N 3.545 124.742 121.223 -0.045 0.000 2.275 421 L HA 0.310 4.407 4.340 -0.405 0.000 0.288 421 L C 0.066 176.899 176.870 -0.063 0.000 1.046 421 L CA -0.905 53.900 54.840 -0.058 0.000 0.805 421 L CB 1.715 43.753 42.059 -0.036 0.000 1.193 421 L HN 0.224 nan 8.230 nan 0.000 0.426 422 V N 4.074 123.941 119.914 -0.079 0.000 2.455 422 V HA -0.003 3.875 4.120 -0.405 0.000 0.273 422 V C 1.046 177.107 176.094 -0.055 0.000 1.045 422 V CA 0.078 62.334 62.300 -0.073 0.000 0.976 422 V CB 1.256 33.029 31.823 -0.084 0.000 0.993 422 V HN 0.887 nan 8.190 nan 0.000 0.475 423 Q N 4.113 123.888 119.800 -0.041 0.000 2.046 423 Q HA -0.125 3.972 4.340 -0.405 0.000 0.200 423 Q C 0.824 176.805 176.000 -0.032 0.000 0.975 423 Q CA 1.392 57.178 55.803 -0.027 0.000 0.836 423 Q CB 0.183 28.910 28.738 -0.019 0.000 0.896 423 Q HN 0.742 nan 8.270 nan 0.000 0.428 424 N N 1.078 119.756 118.700 -0.037 0.000 2.841 424 N HA 0.253 4.750 4.740 -0.405 0.000 0.257 424 N C -2.700 172.783 175.510 -0.044 0.000 1.396 424 N CA -1.610 51.418 53.050 -0.036 0.000 0.823 424 N CB 1.195 39.664 38.487 -0.031 0.000 1.162 424 N HN 0.155 nan 8.380 nan 0.000 0.503 425 P HA 0.079 nan 4.420 nan 0.000 0.277 425 P C 0.860 178.129 177.300 -0.053 0.000 1.240 425 P CA -0.401 62.666 63.100 -0.057 0.000 0.798 425 P CB 2.083 33.744 31.700 -0.064 0.000 0.979 426 V N 2.416 122.297 119.914 -0.054 0.000 2.951 426 V HA 0.110 3.987 4.120 -0.405 0.000 0.255 426 V C 0.748 176.809 176.094 -0.054 0.000 1.088 426 V CA 0.938 63.208 62.300 -0.051 0.000 1.109 426 V CB -0.624 31.170 31.823 -0.048 0.000 0.724 426 V HN 0.493 nan 8.190 nan 0.000 0.471 427 L N -0.729 120.458 121.223 -0.060 0.000 2.482 427 L HA 0.528 4.625 4.340 -0.405 0.000 0.263 427 L C 0.458 177.288 176.870 -0.067 0.000 0.957 427 L CA 0.570 55.372 54.840 -0.063 0.000 0.836 427 L CB 2.165 44.185 42.059 -0.065 0.000 1.324 427 L HN 0.147 nan 8.230 nan 0.000 0.406 428 T N -0.263 114.251 114.554 -0.067 0.000 2.986 428 T HA 0.231 4.338 4.350 -0.405 0.000 0.264 428 T C 0.255 174.914 174.700 -0.068 0.000 0.964 428 T CA 0.094 62.153 62.100 -0.069 0.000 0.895 428 T CB 0.090 68.919 68.868 -0.065 0.000 1.163 428 T HN 0.208 nan 8.240 nan 0.000 0.517 429 V N 2.378 122.251 119.914 -0.068 0.000 2.521 429 V HA 0.545 4.422 4.120 -0.405 0.000 0.286 429 V C 1.711 177.763 176.094 -0.069 0.000 1.034 429 V CA 0.678 62.938 62.300 -0.067 0.000 1.045 429 V CB -0.166 31.613 31.823 -0.072 0.000 0.974 429 V HN 0.850 nan 8.190 nan 0.000 0.480 430 G N 3.366 112.128 108.800 -0.064 0.000 2.143 430 G HA2 -0.248 3.470 3.960 -0.405 0.000 0.249 430 G HA3 -0.248 3.470 3.960 -0.405 0.000 0.249 430 G C 0.535 175.388 174.900 -0.079 0.000 0.981 430 G CA 0.376 45.438 45.100 -0.064 0.000 0.665 430 G HN 0.644 nan 8.290 nan 0.000 0.528 431 L N 0.258 121.427 121.223 -0.089 0.000 2.131 431 L HA 0.049 4.146 4.340 -0.405 0.000 0.210 431 L C 3.023 179.787 176.870 -0.177 0.000 1.092 431 L CA 1.642 56.412 54.840 -0.116 0.000 0.759 431 L CB -0.632 41.361 42.059 -0.111 0.000 0.903 431 L HN 0.371 nan 8.230 nan 0.000 0.435 432 G N -0.307 108.373 108.800 -0.199 0.000 2.408 432 G HA2 -0.230 3.487 3.960 -0.405 0.000 0.217 432 G HA3 -0.230 3.487 3.960 -0.405 0.000 0.217 432 G C 1.146 175.832 174.900 -0.355 0.000 1.150 432 G CA 0.685 45.506 45.100 -0.466 0.000 0.776 432 G HN 0.316 nan 8.290 nan 0.000 0.542 433 D N 0.500 120.818 120.400 -0.135 0.000 2.144 433 D HA -0.087 4.310 4.640 -0.405 0.000 0.199 433 D C 2.627 178.884 176.300 -0.071 0.000 0.984 433 D CA 1.466 55.429 54.000 -0.061 0.000 0.834 433 D CB -0.521 40.264 40.800 -0.025 0.000 0.955 433 D HN 0.226 nan 8.370 nan 0.000 0.465 434 T N 1.366 115.867 114.554 -0.089 0.000 2.746 434 T HA -0.071 4.036 4.350 -0.405 0.000 0.267 434 T C 2.276 176.938 174.700 -0.063 0.000 1.039 434 T CA 0.499 62.561 62.100 -0.063 0.000 1.142 434 T CB -0.130 68.695 68.868 -0.072 0.000 0.866 434 T HN 0.154 nan 8.240 nan 0.000 0.444 435 I N 1.062 121.552 120.570 -0.134 0.000 2.142 435 I HA -0.183 3.745 4.170 -0.405 0.000 0.240 435 I C 2.724 178.808 176.117 -0.055 0.000 1.078 435 I CA 1.029 62.257 61.300 -0.119 0.000 1.343 435 I CB -0.365 37.490 38.000 -0.242 0.000 1.046 435 I HN 0.172 nan 8.210 nan 0.000 0.405 436 S N 0.726 116.373 115.700 -0.088 0.000 2.370 436 S HA -0.206 4.021 4.470 -0.405 0.000 0.226 436 S C 2.239 176.787 174.600 -0.086 0.000 1.033 436 S CA 1.393 59.569 58.200 -0.040 0.000 1.011 436 S CB -0.449 62.778 63.200 0.045 0.000 0.852 436 S HN 0.552 nan 8.310 nan 0.000 0.457 437 A N 1.546 124.349 122.820 -0.028 0.000 1.877 437 A HA 0.040 4.118 4.320 -0.405 0.000 0.216 437 A C 2.360 180.022 177.584 0.130 0.000 1.186 437 A CA 1.828 53.890 52.037 0.042 0.000 0.620 437 A CB -1.482 17.547 19.000 0.049 0.000 0.822 437 A HN 0.523 nan 8.150 nan 0.000 0.443 438 G N -0.716 108.187 108.800 0.171 0.000 2.404 438 G HA2 0.038 3.755 3.960 -0.405 0.000 0.215 438 G HA3 0.038 3.755 3.960 -0.405 0.000 0.215 438 G C 1.759 176.870 174.900 0.352 0.000 1.174 438 G CA 1.449 46.775 45.100 0.378 0.000 0.780 438 G HN 0.815 nan 8.290 nan 0.000 0.537 439 A N 0.277 123.254 122.820 0.261 0.000 1.933 439 A HA 0.059 4.136 4.320 -0.405 0.000 0.218 439 A C 2.172 179.958 177.584 0.336 0.000 1.175 439 A CA 1.624 53.830 52.037 0.282 0.000 0.628 439 A CB -0.523 18.571 19.000 0.156 0.000 0.814 439 A HN 0.395 nan 8.150 nan 0.000 0.444 440 F N 0.014 120.008 119.950 0.074 0.000 2.163 440 F HA -0.049 4.251 4.527 -0.379 0.000 0.297 440 F C 1.799 177.653 175.800 0.090 0.000 1.094 440 F CA 1.338 59.382 58.000 0.073 0.000 1.290 440 F CB -0.438 38.449 39.000 -0.188 0.000 1.017 440 F HN 0.184 nan 8.300 nan 0.000 0.483 441 L N 0.460 121.645 121.223 -0.063 0.000 2.012 441 L HA -0.199 3.898 4.340 -0.405 0.000 0.210 441 L C 2.624 179.276 176.870 -0.363 0.000 1.073 441 L CA 2.646 57.326 54.840 -0.267 0.000 0.748 441 L CB -1.193 40.766 42.059 -0.167 0.000 0.891 441 L HN 0.405 nan 8.230 nan 0.000 0.431 442 T N -3.674 110.670 114.554 -0.351 0.000 2.867 442 T HA -0.271 3.836 4.350 -0.405 0.000 0.268 442 T C 1.880 176.413 174.700 -0.277 0.000 1.057 442 T CA 1.335 63.138 62.100 -0.496 0.000 1.136 442 T CB -1.040 67.538 68.868 -0.483 0.000 0.874 442 T HN 0.436 nan 8.240 nan 0.000 0.466 443 Y N 2.343 122.596 120.300 -0.077 0.000 2.128 443 Y HA -0.056 4.255 4.550 -0.400 0.000 0.284 443 Y C 2.129 177.975 175.900 -0.090 0.000 1.154 443 Y CA 0.995 59.129 58.100 0.056 0.000 1.149 443 Y CB -0.627 37.900 38.460 0.111 0.000 0.976 443 Y HN 0.152 nan 8.280 nan 0.000 0.505 444 L N -0.131 120.885 121.223 -0.346 0.000 2.012 444 L HA -0.245 3.852 4.340 -0.405 0.000 0.210 444 L C 2.511 179.187 176.870 -0.323 0.000 1.073 444 L CA 2.003 56.590 54.840 -0.422 0.000 0.748 444 L CB -0.692 41.071 42.059 -0.494 0.000 0.891 444 L HN 0.224 nan 8.230 nan 0.000 0.431 445 E N 0.284 120.270 120.200 -0.356 0.000 2.077 445 E HA -0.218 3.889 4.350 -0.405 0.000 0.193 445 E C 1.950 178.403 176.600 -0.244 0.000 0.989 445 E CA 1.595 57.789 56.400 -0.342 0.000 0.800 445 E CB -0.193 29.206 29.700 -0.502 0.000 0.746 445 E HN 0.301 nan 8.360 nan 0.000 0.452 446 F N 0.336 120.199 119.950 -0.145 0.000 2.186 446 F HA -0.037 4.439 4.527 -0.086 0.000 0.299 446 F C 2.116 177.882 175.800 -0.056 0.000 1.090 446 F CA 0.750 58.703 58.000 -0.079 0.000 1.307 446 F CB -0.601 38.389 39.000 -0.017 0.000 1.019 446 F HN 0.055 nan 8.300 nan 0.000 0.489 447 L N -0.226 120.984 121.223 -0.023 0.000 2.187 447 L HA -0.234 3.863 4.340 -0.405 0.000 0.213 447 L C 2.153 179.023 176.870 0.001 0.000 1.100 447 L CA 1.322 56.126 54.840 -0.059 0.000 0.765 447 L CB -0.572 41.329 42.059 -0.262 0.000 0.904 447 L HN 0.110 nan 8.230 nan 0.000 0.437 448 K N 0.317 120.690 120.400 -0.046 0.000 2.504 448 K HA -0.108 3.969 4.320 -0.405 0.000 0.195 448 K C 1.561 178.129 176.600 -0.052 0.000 1.036 448 K CA 0.562 56.818 56.287 -0.051 0.000 0.984 448 K CB 0.043 32.497 32.500 -0.076 0.000 0.788 448 K HN 0.433 nan 8.250 nan 0.000 0.488 449 R N -0.586 119.873 120.500 -0.069 0.000 2.427 449 R HA 0.153 4.250 4.340 -0.405 0.000 0.262 449 R C -0.320 175.762 176.300 -0.363 0.000 0.943 449 R CA -0.099 55.892 56.100 -0.181 0.000 1.081 449 R CB 0.014 30.210 30.300 -0.174 0.000 1.166 449 R HN 0.131 nan 8.270 nan 0.000 0.534 450 H N 0.000 119.063 119.070 -0.012 0.000 2.539 450 H HA 0.000 4.313 4.556 -0.405 0.000 0.296 450 H CA 0.000 56.039 56.048 -0.014 0.000 1.023 450 H CB 0.000 29.750 29.762 -0.020 0.000 1.292 450 H HN 0.000 nan 8.280 nan 0.000 0.496