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 1f6n_1_M DATA FIRST_RESID 1 DATA SEQUENCE AEYQNIFSQV QVRGPADLGM TEDVNLANRS GVGPFSTLLG WFGNAQLGPI DATA SEQUENCE YLGSLGVLSL FSGLMWFFTI GIWFWYQAGW NPAVFLRDLF FFSLEPPAPE DATA SEQUENCE YGLSFAAPLK EGGLWLIASF FMFVAVWSWW GRTYLRAQAL GMGKHTAWAF DATA SEQUENCE LSAIWLWMVL GFIRPILMGS WSEAVPYGIF SHLDWTNNFS LVHGNLFYNP DATA SEQUENCE FHGLSIAFLY GSALLFAMHG ATILAVSRFG GERELEQIAD RGTAAERAAL DATA SEQUENCE FWRWTMGFNA TMEGIHRWAI WMAVLVTLTG GIGILLSGTV VDNWYVWGQN DATA SEQUENCE HG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.049 52.037 0.019 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 E N 1.542 121.758 120.200 0.027 0.000 2.404 2 E HA 0.334 4.684 4.350 0.000 0.000 0.261 2 E C -0.337 176.314 176.600 0.085 0.000 1.074 2 E CA -0.356 56.071 56.400 0.044 0.000 0.917 2 E CB 0.630 30.334 29.700 0.008 0.000 0.965 2 E HN 0.832 nan 8.360 nan 0.000 0.433 3 Y N 1.437 121.719 120.300 -0.031 0.000 2.309 3 Y HA 0.027 4.577 4.550 0.000 0.000 0.327 3 Y C 0.767 176.639 175.900 -0.047 0.000 1.172 3 Y CA -0.147 57.936 58.100 -0.028 0.000 1.280 3 Y CB 1.271 39.720 38.460 -0.019 0.000 1.234 3 Y HN 0.493 nan 8.280 nan 0.000 0.512 4 Q N 2.853 122.342 119.800 -0.518 0.000 2.297 4 Q HA -0.017 4.323 4.340 0.000 0.000 0.203 4 Q C 0.117 175.675 176.000 -0.736 0.000 0.931 4 Q CA 0.818 56.323 55.803 -0.498 0.000 0.885 4 Q CB 0.124 28.699 28.738 -0.271 0.000 0.991 4 Q HN 0.927 nan 8.270 nan 0.000 0.498 5 N N -0.549 117.401 118.700 -1.250 0.000 2.995 5 N HA -0.146 4.594 4.740 0.000 0.000 0.247 5 N C 0.004 175.264 175.510 -0.416 0.000 1.129 5 N CA 0.217 52.722 53.050 -0.907 0.000 0.721 5 N CB -1.202 36.923 38.487 -0.603 0.000 1.079 5 N HN 0.148 nan 8.380 nan 0.000 0.553 6 I N -0.861 119.481 120.570 -0.381 0.000 2.927 6 I HA 0.252 4.422 4.170 0.000 0.000 0.268 6 I C 0.594 176.424 176.117 -0.478 0.000 1.153 6 I CA 0.984 61.998 61.300 -0.477 0.000 1.459 6 I CB 0.017 37.649 38.000 -0.614 0.000 1.149 6 I HN 0.120 nan 8.210 nan 0.000 0.443 7 F N -0.432 119.615 119.950 0.163 0.000 2.551 7 F HA 0.462 4.989 4.527 0.000 0.000 0.316 7 F C 0.709 176.723 175.800 0.357 0.000 1.089 7 F CA -1.140 57.019 58.000 0.265 0.000 0.915 7 F CB 1.385 40.501 39.000 0.194 0.000 1.186 7 F HN -0.360 nan 8.300 nan 0.000 0.456 8 S N 1.167 117.213 115.700 0.577 0.000 2.579 8 S HA 0.024 4.494 4.470 0.000 0.000 0.275 8 S C 0.774 175.609 174.600 0.392 0.000 1.345 8 S CA -0.494 57.965 58.200 0.432 0.000 1.031 8 S CB 1.078 64.473 63.200 0.324 0.000 0.892 8 S HN 0.693 nan 8.310 nan 0.000 0.529 9 Q N 0.281 120.154 119.800 0.122 0.000 2.354 9 Q HA 0.173 4.513 4.340 0.000 0.000 0.203 9 Q C -0.496 175.603 176.000 0.165 0.000 0.933 9 Q CA 0.528 56.368 55.803 0.061 0.000 0.901 9 Q CB 0.297 28.914 28.738 -0.201 0.000 1.007 9 Q HN 0.371 nan 8.270 nan 0.000 0.495 10 V N 1.549 121.539 119.914 0.127 0.000 2.610 10 V HA 0.148 4.268 4.120 0.000 0.000 0.298 10 V C -0.756 175.337 176.094 -0.001 0.000 1.067 10 V CA -0.766 61.571 62.300 0.061 0.000 0.894 10 V CB 1.855 33.682 31.823 0.006 0.000 1.015 10 V HN 0.128 nan 8.190 nan 0.000 0.432 11 Q N 2.029 121.764 119.800 -0.109 0.000 2.256 11 Q HA 0.770 5.111 4.340 0.000 0.000 0.232 11 Q C -1.080 174.854 176.000 -0.109 0.000 0.965 11 Q CA -0.546 55.153 55.803 -0.174 0.000 0.908 11 Q CB 2.561 31.068 28.738 -0.385 0.000 1.209 11 Q HN 0.486 nan 8.270 nan 0.000 0.489 12 V N 1.315 121.176 119.914 -0.087 0.000 2.697 12 V HA 0.354 4.474 4.120 0.000 0.000 0.300 12 V C -1.093 174.973 176.094 -0.046 0.000 1.115 12 V CA -0.527 61.738 62.300 -0.058 0.000 0.912 12 V CB 2.138 33.940 31.823 -0.034 0.000 1.024 12 V HN 0.649 nan 8.190 nan 0.000 0.431 13 R N 2.701 123.164 120.500 -0.060 0.000 2.740 13 R HA 0.865 5.205 4.340 0.000 0.000 0.282 13 R C -0.084 176.175 176.300 -0.068 0.000 0.969 13 R CA 0.086 56.152 56.100 -0.058 0.000 0.918 13 R CB 2.307 32.526 30.300 -0.136 0.000 1.175 13 R HN 0.875 nan 8.270 nan 0.000 0.464 14 G N 2.111 110.887 108.800 -0.040 0.000 2.911 14 G HA2 0.454 4.414 3.960 0.000 0.000 0.299 14 G HA3 0.454 4.414 3.960 0.000 0.000 0.299 14 G C -2.674 172.209 174.900 -0.027 0.000 1.283 14 G CA -0.912 44.162 45.100 -0.044 0.000 0.805 14 G HN 0.449 nan 8.290 nan 0.000 0.548 15 P HA 0.420 nan 4.420 nan 0.000 0.267 15 P C 0.141 177.518 177.300 0.127 0.000 1.205 15 P CA 0.075 63.193 63.100 0.029 0.000 0.765 15 P CB 0.802 32.512 31.700 0.017 0.000 0.828 16 A N 2.911 125.866 122.820 0.225 0.000 2.573 16 A HA -0.035 4.285 4.320 0.000 0.000 0.250 16 A C 0.532 178.189 177.584 0.122 0.000 1.049 16 A CA 0.280 52.501 52.037 0.307 0.000 0.767 16 A CB -0.441 18.738 19.000 0.299 0.000 0.965 16 A HN 0.511 nan 8.150 nan 0.000 0.514 17 D N 2.194 122.639 120.400 0.074 0.000 2.325 17 D HA 0.340 4.981 4.640 0.000 0.000 0.251 17 D C 0.809 177.111 176.300 0.003 0.000 1.196 17 D CA 0.484 54.500 54.000 0.026 0.000 0.866 17 D CB 0.881 41.686 40.800 0.008 0.000 1.101 17 D HN 0.537 nan 8.370 nan 0.000 0.476 18 L N 2.731 123.958 121.223 0.007 0.000 2.592 18 L HA 0.483 4.823 4.340 0.000 0.000 0.227 18 L C 1.398 178.265 176.870 -0.005 0.000 1.127 18 L CA 0.696 55.536 54.840 0.001 0.000 0.884 18 L CB -1.389 nan 42.059 nan 0.000 1.065 18 L HN 0.749 nan 8.230 nan 0.000 0.457 19 G N -1.102 107.691 108.800 -0.011 0.000 2.760 19 G HA2 -0.061 3.899 3.960 0.000 0.000 0.246 19 G HA3 -0.061 3.899 3.960 0.000 0.000 0.246 19 G C -0.253 174.635 174.900 -0.020 0.000 1.359 19 G CA -0.142 44.946 45.100 -0.020 0.000 0.861 19 G HN 0.549 nan 8.290 nan 0.000 0.541 20 M N 0.140 119.722 119.600 -0.030 0.000 2.288 20 M HA 0.384 4.864 4.480 0.000 0.000 0.334 20 M C 1.533 177.816 176.300 -0.029 0.000 1.150 20 M CA 0.140 55.422 55.300 -0.031 0.000 1.118 20 M CB 0.738 33.313 32.600 -0.042 0.000 1.501 20 M HN 0.682 nan 8.290 nan 0.000 0.462 21 T N -0.061 114.478 114.554 -0.024 0.000 2.980 21 T HA 0.011 4.362 4.350 0.000 0.000 0.239 21 T C 1.030 175.714 174.700 -0.027 0.000 1.011 21 T CA 0.496 62.586 62.100 -0.017 0.000 1.171 21 T CB 0.147 69.008 68.868 -0.011 0.000 0.873 21 T HN 0.754 nan 8.240 nan 0.000 0.431 22 E N 0.909 121.090 120.200 -0.032 0.000 3.498 22 E HA -0.259 4.091 4.350 0.000 0.000 0.442 22 E C 0.185 176.765 176.600 -0.033 0.000 1.565 22 E CA 2.399 58.776 56.400 -0.038 0.000 1.284 22 E CB -1.138 28.529 29.700 -0.056 0.000 1.343 22 E HN 0.445 nan 8.360 nan 0.000 0.403 23 D N -1.153 119.222 120.400 -0.042 0.000 2.520 23 D HA 0.228 4.868 4.640 0.000 0.000 0.223 23 D C -0.789 175.494 176.300 -0.027 0.000 1.186 23 D CA 0.288 54.267 54.000 -0.034 0.000 0.821 23 D CB 0.800 41.574 40.800 -0.043 0.000 1.072 23 D HN 0.118 nan 8.370 nan 0.000 0.518 24 V N 1.864 121.759 119.914 -0.032 0.000 2.788 24 V HA -0.048 4.072 4.120 0.000 0.000 0.307 24 V C 0.706 176.847 176.094 0.078 0.000 1.069 24 V CA -0.240 62.059 62.300 -0.000 0.000 1.173 24 V CB 0.409 32.230 31.823 -0.003 0.000 0.925 24 V HN 0.182 nan 8.190 nan 0.000 0.492 25 N N 3.772 122.572 118.700 0.167 0.000 2.399 25 N HA 0.138 4.878 4.740 0.000 0.000 0.259 25 N C 0.430 176.014 175.510 0.123 0.000 1.160 25 N CA -0.170 52.959 53.050 0.131 0.000 0.946 25 N CB 0.607 39.165 38.487 0.119 0.000 1.156 25 N HN 0.555 nan 8.380 nan 0.000 0.489 26 L N 3.259 124.515 121.223 0.055 0.000 2.549 26 L HA 0.049 4.389 4.340 0.000 0.000 0.229 26 L C 2.071 178.918 176.870 -0.039 0.000 1.158 26 L CA 0.775 55.627 54.840 0.020 0.000 0.842 26 L CB -0.453 41.614 42.059 0.012 0.000 0.952 26 L HN 0.752 nan 8.230 nan 0.000 0.452 27 A N -0.756 122.032 122.820 -0.052 0.000 2.172 27 A HA -0.104 4.216 4.320 0.000 0.000 0.216 27 A C 1.992 179.487 177.584 -0.148 0.000 1.154 27 A CA 1.281 53.271 52.037 -0.079 0.000 0.701 27 A CB -0.306 18.660 19.000 -0.057 0.000 0.789 27 A HN 0.452 nan 8.150 nan 0.000 0.465 28 N N -0.532 118.010 118.700 -0.264 0.000 2.510 28 N HA 0.043 4.783 4.740 0.000 0.000 0.186 28 N C 0.208 175.465 175.510 -0.422 0.000 1.051 28 N CA 0.080 52.855 53.050 -0.459 0.000 0.877 28 N CB -0.064 37.865 38.487 -0.930 0.000 1.183 28 N HN 0.369 nan 8.380 nan 0.000 0.443 29 R N 1.917 122.224 120.500 -0.322 0.000 2.583 29 R HA 0.033 4.374 4.340 0.000 0.000 0.274 29 R C 0.968 177.210 176.300 -0.096 0.000 0.998 29 R CA 0.174 56.192 56.100 -0.136 0.000 1.081 29 R CB 0.265 30.560 30.300 -0.008 0.000 0.940 29 R HN 0.238 nan 8.270 nan 0.000 0.413 30 S N 1.455 117.115 115.700 -0.067 0.000 2.632 30 S HA 0.355 4.825 4.470 0.000 0.000 0.267 30 S C 0.602 175.184 174.600 -0.030 0.000 1.193 30 S CA -0.506 57.664 58.200 -0.049 0.000 1.003 30 S CB 1.004 64.182 63.200 -0.037 0.000 1.073 30 S HN 0.645 nan 8.310 nan 0.000 0.553 31 G N -0.285 108.502 108.800 -0.020 0.000 2.420 31 G HA2 0.487 4.447 3.960 0.000 0.000 0.284 31 G HA3 0.487 4.447 3.960 0.000 0.000 0.284 31 G C -0.443 174.453 174.900 -0.006 0.000 1.177 31 G CA -0.815 44.280 45.100 -0.008 0.000 0.841 31 G HN 0.783 nan 8.290 nan 0.000 0.527 32 V N 2.019 121.934 119.914 0.003 0.000 2.557 32 V HA 0.269 4.389 4.120 0.000 0.000 0.301 32 V C 1.526 177.622 176.094 0.004 0.000 1.026 32 V CA 0.582 62.876 62.300 -0.010 0.000 1.137 32 V CB 0.242 32.080 31.823 0.024 0.000 0.917 32 V HN 0.910 nan 8.190 nan 0.000 0.484 33 G N 6.501 115.278 108.800 -0.038 0.000 2.516 33 G HA2 0.464 4.425 3.960 0.000 0.000 0.276 33 G HA3 0.464 4.425 3.960 0.000 0.000 0.276 33 G C -2.113 172.796 174.900 0.015 0.000 1.390 33 G CA -0.813 44.279 45.100 -0.015 0.000 1.050 33 G HN 0.652 nan 8.290 nan 0.000 0.519 34 P HA 0.212 nan 4.420 nan 0.000 0.275 34 P C -1.143 176.243 177.300 0.143 0.000 1.270 34 P CA -0.114 63.083 63.100 0.162 0.000 0.791 34 P CB 0.585 32.344 31.700 0.098 0.000 1.089 35 F N -0.549 119.387 119.950 -0.022 0.000 2.366 35 F HA 0.193 4.721 4.527 0.000 0.000 0.366 35 F C 1.074 176.852 175.800 -0.038 0.000 1.096 35 F CA -0.719 57.261 58.000 -0.032 0.000 1.060 35 F CB 1.192 40.166 39.000 -0.044 0.000 1.282 35 F HN 0.091 nan 8.300 nan 0.000 0.450 36 S N 2.193 117.938 115.700 0.075 0.000 2.443 36 S HA 0.043 4.514 4.470 0.000 0.000 0.284 36 S C 1.280 175.890 174.600 0.018 0.000 1.206 36 S CA -0.255 57.972 58.200 0.046 0.000 1.074 36 S CB 0.584 63.800 63.200 0.027 0.000 0.963 36 S HN 0.717 nan 8.310 nan 0.000 0.501 37 T N 6.058 120.608 114.554 -0.007 0.000 2.867 37 T HA -0.094 4.256 4.350 0.000 0.000 0.268 37 T C 1.713 176.329 174.700 -0.139 0.000 1.057 37 T CA 1.029 63.049 62.100 -0.134 0.000 1.136 37 T CB -0.222 68.582 68.868 -0.106 0.000 0.874 37 T HN 0.551 nan 8.240 nan 0.000 0.466 38 L N 0.828 122.101 121.223 0.082 0.000 1.994 38 L HA -0.015 4.326 4.340 0.000 0.000 0.208 38 L C 2.107 179.120 176.870 0.238 0.000 1.071 38 L CA 1.542 56.531 54.840 0.250 0.000 0.745 38 L CB -0.720 41.426 42.059 0.145 0.000 0.892 38 L HN 0.124 nan 8.230 nan 0.000 0.431 39 L N -0.066 121.230 121.223 0.121 0.000 2.081 39 L HA -0.142 4.198 4.340 0.000 0.000 0.212 39 L C 2.360 179.327 176.870 0.162 0.000 1.080 39 L CA 1.991 56.911 54.840 0.133 0.000 0.754 39 L CB -1.482 40.620 42.059 0.072 0.000 0.893 39 L HN 0.417 nan 8.230 nan 0.000 0.433 40 G N -2.641 106.178 108.800 0.032 0.000 2.679 40 G HA2 -0.226 3.734 3.960 0.000 0.000 0.212 40 G HA3 -0.226 3.734 3.960 0.000 0.000 0.212 40 G C 1.118 176.029 174.900 0.018 0.000 1.137 40 G CA 0.031 45.111 45.100 -0.034 0.000 0.787 40 G HN 0.485 nan 8.290 nan 0.000 0.534 41 W N -1.314 120.080 121.300 0.156 0.000 2.678 41 W HA 0.338 4.998 4.660 0.000 0.000 0.256 41 W C 1.749 178.517 176.519 0.415 0.000 1.280 41 W CA -0.490 56.981 57.345 0.209 0.000 1.345 41 W CB -0.027 29.483 29.460 0.082 0.000 1.118 41 W HN 0.183 nan 8.180 nan 0.000 0.629 42 F N -1.128 119.065 119.950 0.405 0.000 2.537 42 F HA 0.430 4.958 4.527 0.000 0.000 0.275 42 F C 1.739 177.644 175.800 0.175 0.000 0.947 42 F CA 1.019 59.223 58.000 0.339 0.000 1.238 42 F CB -0.249 38.944 39.000 0.322 0.000 1.071 42 F HN -0.249 nan 8.300 nan 0.000 0.749 43 G N -0.271 108.708 108.800 0.298 0.000 3.286 43 G HA2 0.235 4.195 3.960 0.000 0.000 0.166 43 G HA3 0.235 4.195 3.960 0.000 0.000 0.166 43 G C -1.192 173.759 174.900 0.085 0.000 1.155 43 G CA -0.853 44.318 45.100 0.118 0.000 0.871 43 G HN 0.140 nan 8.290 nan 0.000 0.637 44 N N 0.047 118.776 118.700 0.049 0.000 2.503 44 N HA 0.397 5.137 4.740 0.000 0.000 0.267 44 N C 0.993 176.504 175.510 0.003 0.000 1.214 44 N CA 0.118 53.175 53.050 0.012 0.000 0.959 44 N CB 1.717 40.194 38.487 -0.018 0.000 1.142 44 N HN 0.434 nan 8.380 nan 0.000 0.455 45 A N 1.333 124.144 122.820 -0.013 0.000 2.030 45 A HA -0.056 4.264 4.320 0.000 0.000 0.215 45 A C 0.922 178.414 177.584 -0.153 0.000 1.164 45 A CA 0.481 52.508 52.037 -0.016 0.000 0.697 45 A CB -0.000 19.043 19.000 0.073 0.000 0.827 45 A HN 0.744 nan 8.150 nan 0.000 0.457 46 Q N 0.663 120.287 119.800 -0.293 0.000 2.307 46 Q HA 0.291 4.632 4.340 0.000 0.000 0.261 46 Q C -0.667 175.103 176.000 -0.384 0.000 1.051 46 Q CA -0.165 55.247 55.803 -0.653 0.000 0.911 46 Q CB 0.237 28.624 28.738 -0.586 0.000 1.227 46 Q HN 0.541 nan 8.270 nan 0.000 0.418 47 L N 4.889 125.890 121.223 -0.370 0.000 2.922 47 L HA 0.175 4.515 4.340 0.000 0.000 0.244 47 L C 1.090 177.842 176.870 -0.198 0.000 1.324 47 L CA -0.508 54.210 54.840 -0.203 0.000 1.172 47 L CB -0.765 41.218 42.059 -0.127 0.000 1.545 47 L HN 0.730 nan 8.230 nan 0.000 0.438 48 G N 1.216 109.874 108.800 -0.236 0.000 2.447 48 G HA2 0.138 4.099 3.960 0.000 0.000 0.269 48 G HA3 0.138 4.099 3.960 0.000 0.000 0.269 48 G C -2.371 172.475 174.900 -0.091 0.000 1.455 48 G CA -0.573 44.422 45.100 -0.176 0.000 1.061 48 G HN 0.153 nan 8.290 nan 0.000 0.545 49 P HA 0.280 nan 4.420 nan 0.000 0.282 49 P C -0.617 176.677 177.300 -0.010 0.000 1.262 49 P CA -0.202 62.881 63.100 -0.029 0.000 0.773 49 P CB 1.186 32.876 31.700 -0.017 0.000 0.879 50 I N 4.512 125.080 120.570 -0.003 0.000 2.325 50 I HA 0.237 4.408 4.170 0.000 0.000 0.291 50 I C -0.184 175.960 176.117 0.044 0.000 1.019 50 I CA -1.112 60.203 61.300 0.024 0.000 1.302 50 I CB 0.320 38.335 38.000 0.024 0.000 1.401 50 I HN 0.257 nan 8.210 nan 0.000 0.485 51 Y N 7.564 127.826 120.300 -0.063 0.000 2.497 51 Y HA 0.338 4.888 4.550 0.000 0.000 0.334 51 Y C -0.745 175.112 175.900 -0.070 0.000 1.199 51 Y CA 0.235 58.293 58.100 -0.070 0.000 1.425 51 Y CB 0.620 39.024 38.460 -0.092 0.000 1.291 51 Y HN 0.571 nan 8.280 nan 0.000 0.562 52 L N 6.534 127.569 121.223 -0.315 0.000 2.440 52 L HA 0.347 4.688 4.340 0.000 0.000 0.261 52 L C 0.316 177.043 176.870 -0.239 0.000 1.382 52 L CA -0.191 54.566 54.840 -0.138 0.000 0.871 52 L CB 0.361 42.372 42.059 -0.080 0.000 1.052 52 L HN 0.912 nan 8.230 nan 0.000 0.509 53 G N -0.361 108.352 108.800 -0.145 0.000 2.485 53 G HA2 0.154 4.114 3.960 0.000 0.000 0.260 53 G HA3 0.154 4.114 3.960 0.000 0.000 0.260 53 G C 0.827 175.730 174.900 0.005 0.000 1.459 53 G CA 0.308 45.376 45.100 -0.053 0.000 1.060 53 G HN 0.389 nan 8.290 nan 0.000 0.546 54 S N -0.846 114.869 115.700 0.026 0.000 2.395 54 S HA -0.076 4.395 4.470 0.000 0.000 0.225 54 S C 2.286 176.914 174.600 0.047 0.000 1.027 54 S CA 0.406 58.623 58.200 0.027 0.000 0.965 54 S CB -0.267 62.947 63.200 0.024 0.000 0.812 54 S HN 0.255 nan 8.310 nan 0.000 0.482 55 L N 2.128 123.379 121.223 0.047 0.000 2.093 55 L HA 0.077 4.417 4.340 0.000 0.000 0.208 55 L C 2.368 179.269 176.870 0.053 0.000 1.085 55 L CA 1.518 56.387 54.840 0.048 0.000 0.755 55 L CB -1.348 40.719 42.059 0.013 0.000 0.904 55 L HN 0.361 nan 8.230 nan 0.000 0.435 56 G N -1.548 107.267 108.800 0.026 0.000 2.422 56 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 56 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 56 G C 1.517 176.490 174.900 0.120 0.000 1.146 56 G CA 1.071 46.196 45.100 0.041 0.000 0.769 56 G HN 0.314 nan 8.290 nan 0.000 0.547 57 V N 0.476 120.446 119.914 0.094 0.000 2.488 57 V HA -0.044 4.077 4.120 0.000 0.000 0.246 57 V C 2.608 178.799 176.094 0.162 0.000 1.046 57 V CA 1.208 63.573 62.300 0.108 0.000 1.053 57 V CB -0.373 31.485 31.823 0.058 0.000 0.679 57 V HN 0.317 nan 8.190 nan 0.000 0.458 58 L N 0.175 121.490 121.223 0.153 0.000 2.013 58 L HA -0.185 4.156 4.340 0.000 0.000 0.212 58 L C 2.561 179.576 176.870 0.242 0.000 1.073 58 L CA 2.254 57.217 54.840 0.204 0.000 0.753 58 L CB -0.808 41.350 42.059 0.165 0.000 0.890 58 L HN 0.270 nan 8.230 nan 0.000 0.432 59 S N -0.856 114.975 115.700 0.219 0.000 2.354 59 S HA -0.194 4.276 4.470 0.000 0.000 0.219 59 S C 1.917 176.615 174.600 0.162 0.000 1.035 59 S CA 1.810 60.148 58.200 0.229 0.000 1.037 59 S CB -0.488 62.955 63.200 0.404 0.000 0.956 59 S HN 0.420 nan 8.310 nan 0.000 0.428 60 L N 0.250 121.580 121.223 0.178 0.000 2.129 60 L HA -0.131 4.209 4.340 0.000 0.000 0.212 60 L C 2.052 178.970 176.870 0.081 0.000 1.087 60 L CA 1.503 56.403 54.840 0.100 0.000 0.757 60 L CB -0.476 41.655 42.059 0.120 0.000 0.896 60 L HN 0.366 nan 8.230 nan 0.000 0.434 61 F N -0.016 119.951 119.950 0.028 0.000 2.084 61 F HA -0.259 4.269 4.527 0.000 0.000 0.296 61 F C 2.695 178.467 175.800 -0.047 0.000 1.111 61 F CA 1.724 59.730 58.000 0.011 0.000 1.224 61 F CB -0.177 38.849 39.000 0.043 0.000 0.991 61 F HN 0.125 nan 8.300 nan 0.000 0.471 62 S N -0.080 115.503 115.700 -0.195 0.000 2.436 62 S HA 0.030 4.500 4.470 0.000 0.000 0.228 62 S C 2.248 176.730 174.600 -0.197 0.000 1.014 62 S CA 0.562 58.590 58.200 -0.287 0.000 0.950 62 S CB -1.259 62.017 63.200 0.125 0.000 0.784 62 S HN 0.492 nan 8.310 nan 0.000 0.504 63 G N 2.237 110.971 108.800 -0.110 0.000 2.418 63 G HA2 -0.038 3.922 3.960 0.000 0.000 0.217 63 G HA3 -0.038 3.922 3.960 0.000 0.000 0.217 63 G C 1.390 176.236 174.900 -0.091 0.000 1.158 63 G CA 0.731 45.796 45.100 -0.058 0.000 0.771 63 G HN 0.483 nan 8.290 nan 0.000 0.545 64 L N -0.168 120.879 121.223 -0.294 0.000 2.156 64 L HA -0.004 4.336 4.340 0.000 0.000 0.208 64 L C 3.004 179.474 176.870 -0.666 0.000 1.095 64 L CA 0.410 54.907 54.840 -0.571 0.000 0.770 64 L CB -0.271 41.506 42.059 -0.470 0.000 0.914 64 L HN 0.156 nan 8.230 nan 0.000 0.439 65 M N -1.184 118.061 119.600 -0.593 0.000 2.132 65 M HA -0.229 4.252 4.480 0.000 0.000 0.263 65 M C 2.082 178.124 176.300 -0.429 0.000 1.065 65 M CA 1.667 56.526 55.300 -0.734 0.000 1.122 65 M CB -1.206 30.345 32.600 -1.748 0.000 1.365 65 M HN 0.421 nan 8.290 nan 0.000 0.411 66 W N 0.335 121.392 121.300 -0.405 0.000 2.355 66 W HA -0.259 4.401 4.660 0.000 0.000 0.309 66 W C 2.150 178.527 176.519 -0.237 0.000 1.206 66 W CA 1.367 58.600 57.345 -0.188 0.000 1.284 66 W CB -0.934 28.437 29.460 -0.147 0.000 1.145 66 W HN 0.168 nan 8.180 nan 0.000 0.502 67 F N -0.140 119.435 119.950 -0.625 0.000 2.216 67 F HA -0.160 4.367 4.527 0.000 0.000 0.300 67 F C 1.824 177.272 175.800 -0.587 0.000 1.085 67 F CA 1.760 59.241 58.000 -0.865 0.000 1.326 67 F CB -0.594 37.986 39.000 -0.701 0.000 1.027 67 F HN -0.160 nan 8.300 nan 0.000 0.497 68 F N -0.481 119.324 119.950 -0.241 0.000 2.219 68 F HA -0.031 4.496 4.527 0.000 0.000 0.294 68 F C 2.531 178.204 175.800 -0.211 0.000 1.086 68 F CA 1.282 59.167 58.000 -0.191 0.000 1.330 68 F CB -1.537 37.400 39.000 -0.106 0.000 1.047 68 F HN -0.236 nan 8.300 nan 0.000 0.495 69 T N 1.275 115.813 114.554 -0.026 0.000 2.665 69 T HA -0.219 4.131 4.350 0.000 0.000 0.268 69 T C 2.236 176.867 174.700 -0.116 0.000 1.035 69 T CA 1.832 63.919 62.100 -0.021 0.000 1.151 69 T CB -0.572 68.311 68.868 0.026 0.000 0.862 69 T HN 0.152 nan 8.240 nan 0.000 0.438 70 I N 0.934 121.270 120.570 -0.391 0.000 2.179 70 I HA -0.103 4.067 4.170 0.000 0.000 0.242 70 I C 2.914 178.700 176.117 -0.552 0.000 1.088 70 I CA 1.379 62.365 61.300 -0.524 0.000 1.357 70 I CB -0.736 36.706 38.000 -0.929 0.000 1.051 70 I HN 0.324 nan 8.210 nan 0.000 0.409 71 G N 1.813 110.312 108.800 -0.502 0.000 2.402 71 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 71 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 71 G C 1.659 176.659 174.900 0.167 0.000 1.162 71 G CA 0.958 45.894 45.100 -0.275 0.000 0.777 71 G HN 0.553 nan 8.290 nan 0.000 0.539 72 I N -2.791 117.898 120.570 0.197 0.000 2.361 72 I HA -0.032 4.138 4.170 0.000 0.000 0.251 72 I C 2.426 178.685 176.117 0.236 0.000 1.133 72 I CA 0.981 62.438 61.300 0.263 0.000 1.413 72 I CB -0.441 37.680 38.000 0.200 0.000 1.073 72 I HN 0.324 nan 8.210 nan 0.000 0.424 73 W N 1.944 123.281 121.300 0.062 0.000 2.388 73 W HA -0.176 4.484 4.660 0.000 0.000 0.294 73 W C 1.986 178.618 176.519 0.188 0.000 1.212 73 W CA 1.294 58.712 57.345 0.121 0.000 1.271 73 W CB -0.469 29.069 29.460 0.131 0.000 1.126 73 W HN 0.166 nan 8.180 nan 0.000 0.535 74 F N -0.795 119.071 119.950 -0.139 0.000 2.269 74 F HA -0.269 4.259 4.527 0.000 0.000 0.301 74 F C 2.421 177.695 175.800 -0.876 0.000 1.082 74 F CA 0.636 58.271 58.000 -0.609 0.000 1.360 74 F CB -0.629 38.132 39.000 -0.399 0.000 1.041 74 F HN -0.069 nan 8.300 nan 0.000 0.512 75 W N -0.660 120.434 121.300 -0.343 0.000 2.443 75 W HA -0.184 4.477 4.660 0.000 0.000 0.296 75 W C 2.398 178.259 176.519 -1.097 0.000 1.202 75 W CA 1.065 58.014 57.345 -0.661 0.000 1.312 75 W CB -1.096 27.887 29.460 -0.796 0.000 1.120 75 W HN 0.107 nan 8.180 nan 0.000 0.536 76 Y N 1.769 121.493 120.300 -0.960 0.000 2.241 76 Y HA -0.302 4.248 4.550 0.000 0.000 0.286 76 Y C 2.393 177.884 175.900 -0.682 0.000 1.166 76 Y CA 2.329 59.920 58.100 -0.848 0.000 1.203 76 Y CB -0.545 37.600 38.460 -0.524 0.000 0.977 76 Y HN 0.013 nan 8.280 nan 0.000 0.529 77 Q N -0.733 118.596 119.800 -0.786 0.000 2.187 77 Q HA 0.008 4.348 4.340 0.000 0.000 0.199 77 Q C 2.175 177.908 176.000 -0.445 0.000 0.957 77 Q CA 0.874 56.281 55.803 -0.661 0.000 0.857 77 Q CB -0.132 28.253 28.738 -0.589 0.000 0.929 77 Q HN 0.556 nan 8.270 nan 0.000 0.453 78 A N 0.108 122.593 122.820 -0.557 0.000 2.238 78 A HA 0.262 4.583 4.320 0.000 0.000 0.208 78 A C 1.391 178.899 177.584 -0.126 0.000 1.177 78 A CA 0.707 52.611 52.037 -0.221 0.000 0.804 78 A CB -0.408 18.457 19.000 -0.223 0.000 0.823 78 A HN 0.434 nan 8.150 nan 0.000 0.482 79 G N -2.767 105.884 108.800 -0.248 0.000 2.179 79 G HA2 -0.320 3.641 3.960 0.000 0.000 0.257 79 G HA3 -0.320 3.641 3.960 0.000 0.000 0.257 79 G C 0.332 175.331 174.900 0.166 0.000 1.010 79 G CA 0.328 45.391 45.100 -0.061 0.000 0.736 79 G HN 1.080 nan 8.290 nan 0.000 0.513 80 W N -1.647 119.756 121.300 0.171 0.000 2.323 80 W HA -0.211 4.450 4.660 0.000 0.000 0.261 80 W C 0.791 177.467 176.519 0.261 0.000 1.029 80 W CA 0.686 58.189 57.345 0.264 0.000 0.499 80 W CB -1.838 27.665 29.460 0.072 0.000 2.045 80 W HN 0.719 nan 8.180 nan 0.000 1.374 81 N N 1.430 120.326 118.700 0.325 0.000 2.408 81 N HA 0.129 4.869 4.740 0.000 0.000 0.257 81 N C -1.281 174.398 175.510 0.282 0.000 1.064 81 N CA -1.280 51.920 53.050 0.250 0.000 0.952 81 N CB 1.261 39.843 38.487 0.157 0.000 1.093 81 N HN -0.267 nan 8.380 nan 0.000 0.490 82 P HA -0.160 nan 4.420 nan 0.000 0.217 82 P C 0.835 178.273 177.300 0.231 0.000 1.148 82 P CA 1.053 64.336 63.100 0.305 0.000 0.828 82 P CB 0.217 32.061 31.700 0.240 0.000 0.783 83 A N -0.703 122.212 122.820 0.159 0.000 1.877 83 A HA -0.164 4.156 4.320 0.000 0.000 0.216 83 A C 2.306 179.940 177.584 0.082 0.000 1.186 83 A CA 2.024 54.122 52.037 0.101 0.000 0.620 83 A CB -1.644 17.397 19.000 0.069 0.000 0.822 83 A HN 0.039 nan 8.150 nan 0.000 0.443 84 V N -1.268 118.704 119.914 0.097 0.000 2.270 84 V HA -0.210 3.910 4.120 0.000 0.000 0.245 84 V C 2.277 178.444 176.094 0.122 0.000 1.043 84 V CA 1.913 64.255 62.300 0.070 0.000 1.014 84 V CB -1.156 30.716 31.823 0.081 0.000 0.645 84 V HN 0.594 nan 8.190 nan 0.000 0.447 85 F N 0.377 120.335 119.950 0.014 0.000 2.111 85 F HA -0.284 4.243 4.527 0.000 0.000 0.300 85 F C 1.954 177.750 175.800 -0.006 0.000 1.088 85 F CA 1.913 59.885 58.000 -0.048 0.000 1.243 85 F CB -0.174 38.545 39.000 -0.468 0.000 0.996 85 F HN 0.080 nan 8.300 nan 0.000 0.483 86 L N -0.037 121.224 121.223 0.062 0.000 2.270 86 L HA -0.000 4.340 4.340 0.000 0.000 0.210 86 L C 2.534 179.288 176.870 -0.194 0.000 1.104 86 L CA 1.201 56.002 54.840 -0.065 0.000 0.804 86 L CB -0.748 41.345 42.059 0.057 0.000 0.937 86 L HN 0.074 nan 8.230 nan 0.000 0.450 87 R N -0.454 119.949 120.500 -0.161 0.000 2.062 87 R HA -0.089 4.252 4.340 0.000 0.000 0.229 87 R C 0.405 176.507 176.300 -0.330 0.000 1.128 87 R CA 1.446 57.419 56.100 -0.212 0.000 0.960 87 R CB 0.076 30.279 30.300 -0.162 0.000 0.855 87 R HN 0.226 nan 8.270 nan 0.000 0.432 88 D N 0.721 120.845 120.400 -0.459 0.000 2.491 88 D HA 0.008 4.648 4.640 0.000 0.000 0.228 88 D C 1.064 176.708 176.300 -1.093 0.000 1.183 88 D CA -0.072 53.466 54.000 -0.770 0.000 0.827 88 D CB 0.677 40.830 40.800 -1.079 0.000 0.989 88 D HN 0.128 nan 8.370 nan 0.000 0.494 89 L N -0.453 120.353 121.223 -0.695 0.000 2.046 89 L HA -0.043 4.297 4.340 0.000 0.000 0.208 89 L C 1.612 178.283 176.870 -0.332 0.000 1.077 89 L CA 1.711 56.222 54.840 -0.547 0.000 0.747 89 L CB -0.495 41.254 42.059 -0.517 0.000 0.896 89 L HN 0.096 nan 8.230 nan 0.000 0.432 90 F N -2.407 117.197 119.950 -0.578 0.000 2.558 90 F HA -0.125 4.402 4.527 0.000 0.000 0.298 90 F C 1.671 176.943 175.800 -0.879 0.000 1.119 90 F CA -0.091 57.350 58.000 -0.931 0.000 1.451 90 F CB -0.122 37.817 39.000 -1.769 0.000 1.091 90 F HN 0.088 nan 8.300 nan 0.000 0.563 91 F N -0.837 118.828 119.950 -0.475 0.000 2.473 91 F HA 0.100 4.628 4.527 0.000 0.000 0.294 91 F C 0.920 176.498 175.800 -0.371 0.000 1.103 91 F CA -0.244 57.560 58.000 -0.326 0.000 1.442 91 F CB -0.711 38.064 39.000 -0.375 0.000 1.097 91 F HN -0.292 nan 8.300 nan 0.000 0.547 92 F N 0.147 119.907 119.950 -0.316 0.000 2.539 92 F HA 0.245 4.772 4.527 0.000 0.000 0.340 92 F C 0.858 176.381 175.800 -0.463 0.000 1.185 92 F CA 0.195 57.817 58.000 -0.630 0.000 1.333 92 F CB 0.299 38.388 39.000 -1.518 0.000 1.152 92 F HN -0.302 nan 8.300 nan 0.000 0.602 93 S N 2.002 117.786 115.700 0.141 0.000 2.584 93 S HA 0.352 4.822 4.470 0.000 0.000 0.280 93 S C -1.701 173.335 174.600 0.727 0.000 1.162 93 S CA -0.798 57.669 58.200 0.445 0.000 0.951 93 S CB 0.876 64.269 63.200 0.321 0.000 1.108 93 S HN 0.534 nan 8.310 nan 0.000 0.464 94 L N 5.218 126.884 121.223 0.739 0.000 2.282 94 L HA 0.564 4.904 4.340 0.000 0.000 0.287 94 L C -0.140 176.950 176.870 0.366 0.000 1.075 94 L CA 0.388 55.468 54.840 0.400 0.000 0.839 94 L CB 0.381 42.635 42.059 0.324 0.000 1.219 94 L HN 0.616 nan 8.230 nan 0.000 0.434 95 E N 6.005 126.323 120.200 0.197 0.000 2.242 95 E HA 0.414 4.764 4.350 0.000 0.000 0.275 95 E C -2.330 174.134 176.600 -0.227 0.000 1.002 95 E CA -1.929 54.495 56.400 0.039 0.000 0.841 95 E CB 0.736 30.491 29.700 0.091 0.000 1.109 95 E HN 0.426 nan 8.360 nan 0.000 0.394 96 P HA 0.026 nan 4.420 nan 0.000 0.271 96 P C -2.382 174.681 177.300 -0.394 0.000 1.238 96 P CA -0.731 61.716 63.100 -1.090 0.000 0.794 96 P CB -0.476 30.550 31.700 -1.123 0.000 0.959 97 P HA 0.041 nan 4.420 nan 0.000 0.269 97 P C -0.545 176.787 177.300 0.052 0.000 1.209 97 P CA 0.107 63.164 63.100 -0.071 0.000 0.776 97 P CB 0.233 31.919 31.700 -0.023 0.000 0.876 98 A N 4.556 127.489 122.820 0.187 0.000 2.466 98 A HA 0.204 4.524 4.320 0.000 0.000 0.238 98 A C -1.215 176.497 177.584 0.213 0.000 1.074 98 A CA -0.841 51.322 52.037 0.211 0.000 0.774 98 A CB -1.183 17.975 19.000 0.263 0.000 1.015 98 A HN 0.392 nan 8.150 nan 0.000 0.498 99 P HA -0.128 nan 4.420 nan 0.000 0.221 99 P C 0.846 178.132 177.300 -0.023 0.000 1.145 99 P CA 1.273 64.388 63.100 0.025 0.000 0.795 99 P CB 0.191 31.886 31.700 -0.007 0.000 0.775 100 E N -1.214 118.932 120.200 -0.090 0.000 2.070 100 E HA -0.212 4.138 4.350 0.000 0.000 0.197 100 E C 1.493 177.903 176.600 -0.317 0.000 1.004 100 E CA 1.520 57.748 56.400 -0.288 0.000 0.805 100 E CB -1.045 28.324 29.700 -0.551 0.000 0.744 100 E HN 0.472 nan 8.360 nan 0.000 0.451 101 Y N -0.517 119.781 120.300 -0.003 0.000 2.561 101 Y HA 0.127 4.677 4.550 0.000 0.000 0.291 101 Y C 1.828 177.701 175.900 -0.045 0.000 1.141 101 Y CA 0.353 58.456 58.100 0.005 0.000 1.303 101 Y CB -0.350 38.140 38.460 0.050 0.000 1.015 101 Y HN 0.144 nan 8.280 nan 0.000 0.547 102 G N 1.118 109.930 108.800 0.021 0.000 2.602 102 G HA2 -0.360 3.600 3.960 0.000 0.000 0.310 102 G HA3 -0.360 3.600 3.960 0.000 0.000 0.310 102 G C 0.431 175.131 174.900 -0.333 0.000 1.183 102 G CA 0.616 45.636 45.100 -0.133 0.000 0.979 102 G HN 0.269 nan 8.290 nan 0.000 0.545 103 L N 2.101 123.064 121.223 -0.434 0.000 3.062 103 L HA 0.452 4.792 4.340 0.000 0.000 0.255 103 L C 1.256 177.906 176.870 -0.367 0.000 1.274 103 L CA 0.432 54.783 54.840 -0.814 0.000 1.047 103 L CB 0.166 41.785 42.059 -0.732 0.000 1.402 103 L HN 0.678 nan 8.230 nan 0.000 0.550 104 S N -1.364 114.275 115.700 -0.103 0.000 2.722 104 S HA 0.505 4.975 4.470 0.000 0.000 0.292 104 S C -0.076 174.475 174.600 -0.082 0.000 1.135 104 S CA -0.494 57.688 58.200 -0.029 0.000 1.003 104 S CB 1.138 64.408 63.200 0.117 0.000 1.067 104 S HN 0.152 nan 8.310 nan 0.000 0.546 105 F N 0.290 120.378 119.950 0.230 0.000 2.837 105 F HA 0.533 5.060 4.527 0.000 0.000 0.298 105 F C 1.450 177.294 175.800 0.073 0.000 1.161 105 F CA -0.472 57.607 58.000 0.132 0.000 1.353 105 F CB 0.019 39.061 39.000 0.070 0.000 0.951 105 F HN 0.746 nan 8.300 nan 0.000 0.508 106 A N 0.079 123.025 122.820 0.210 0.000 2.348 106 A HA 0.622 4.943 4.320 0.000 0.000 0.224 106 A C 1.393 179.017 177.584 0.067 0.000 1.227 106 A CA 0.148 52.286 52.037 0.169 0.000 0.885 106 A CB -0.342 18.789 19.000 0.218 0.000 0.933 106 A HN 0.232 nan 8.150 nan 0.000 0.506 107 A N 1.307 124.044 122.820 -0.138 0.000 2.483 107 A HA 0.512 4.833 4.320 0.000 0.000 0.238 107 A C -2.076 175.366 177.584 -0.237 0.000 1.070 107 A CA -0.819 50.880 52.037 -0.563 0.000 0.770 107 A CB -0.427 18.122 19.000 -0.752 0.000 1.008 107 A HN 0.275 nan 8.150 nan 0.000 0.497 108 P HA 0.108 nan 4.420 nan 0.000 0.271 108 P C 0.679 177.936 177.300 -0.073 0.000 1.244 108 P CA -0.567 62.495 63.100 -0.064 0.000 0.793 108 P CB 0.278 31.978 31.700 0.001 0.000 0.984 109 L N 0.342 121.549 121.223 -0.026 0.000 2.109 109 L HA -0.035 4.305 4.340 0.000 0.000 0.207 109 L C 1.515 178.339 176.870 -0.076 0.000 1.086 109 L CA 1.827 56.640 54.840 -0.045 0.000 0.760 109 L CB -1.540 40.515 42.059 -0.006 0.000 0.910 109 L HN 0.381 nan 8.230 nan 0.000 0.437 110 K N -0.221 120.198 120.400 0.030 0.000 2.627 110 K HA 0.067 4.387 4.320 0.000 0.000 0.212 110 K C 0.431 177.102 176.600 0.118 0.000 1.041 110 K CA 0.160 56.539 56.287 0.153 0.000 1.205 110 K CB 0.048 32.720 32.500 0.286 0.000 0.936 110 K HN 0.182 nan 8.250 nan 0.000 0.489 111 E N -0.730 119.465 120.200 -0.009 0.000 3.083 111 E HA 0.116 4.467 4.350 0.000 0.000 0.168 111 E C -0.012 176.514 176.600 -0.122 0.000 0.934 111 E CA -0.187 56.204 56.400 -0.016 0.000 1.361 111 E CB 0.843 30.546 29.700 0.005 0.000 1.032 111 E HN 0.352 nan 8.360 nan 0.000 0.447 112 G N -0.699 108.028 108.800 -0.122 0.000 2.055 112 G HA2 -0.033 3.927 3.960 0.000 0.000 0.160 112 G HA3 -0.033 3.927 3.960 0.000 0.000 0.160 112 G C 0.908 175.787 174.900 -0.036 0.000 1.087 112 G CA -0.021 45.027 45.100 -0.087 0.000 1.269 112 G HN 0.638 nan 8.290 nan 0.000 0.461 113 G N 0.450 109.231 108.800 -0.032 0.000 3.815 113 G HA2 -0.309 3.651 3.960 0.000 0.000 0.371 113 G HA3 -0.309 3.651 3.960 0.000 0.000 0.371 113 G C 1.783 176.680 174.900 -0.005 0.000 1.813 113 G CA 2.254 47.342 45.100 -0.021 0.000 1.893 113 G HN 1.778 nan 8.290 nan 0.000 0.863 114 L N 0.052 121.241 121.223 -0.056 0.000 2.137 114 L HA -0.010 4.330 4.340 0.000 0.000 0.213 114 L C 2.403 179.260 176.870 -0.021 0.000 1.085 114 L CA 2.659 57.456 54.840 -0.072 0.000 0.760 114 L CB -0.738 41.191 42.059 -0.218 0.000 0.893 114 L HN 0.648 nan 8.230 nan 0.000 0.434 115 W N -1.010 120.214 121.300 -0.127 0.000 2.381 115 W HA -0.192 4.469 4.660 0.000 0.000 0.301 115 W C 2.180 178.721 176.519 0.037 0.000 1.205 115 W CA 1.016 58.365 57.345 0.005 0.000 1.285 115 W CB 0.026 29.458 29.460 -0.047 0.000 1.133 115 W HN 0.007 nan 8.180 nan 0.000 0.521 116 L N 0.541 121.806 121.223 0.070 0.000 2.046 116 L HA -0.214 4.126 4.340 0.000 0.000 0.208 116 L C 2.293 179.082 176.870 -0.134 0.000 1.077 116 L CA 1.782 56.557 54.840 -0.107 0.000 0.747 116 L CB -1.801 40.264 42.059 0.009 0.000 0.896 116 L HN 0.129 nan 8.230 nan 0.000 0.432 117 I N 0.046 120.567 120.570 -0.083 0.000 2.099 117 I HA -0.330 3.840 4.170 0.000 0.000 0.239 117 I C 2.752 178.843 176.117 -0.043 0.000 1.066 117 I CA 1.446 62.681 61.300 -0.108 0.000 1.324 117 I CB -0.509 37.475 38.000 -0.027 0.000 1.037 117 I HN 0.195 nan 8.210 nan 0.000 0.401 118 A N 0.097 122.936 122.820 0.031 0.000 1.917 118 A HA -0.241 4.079 4.320 0.000 0.000 0.219 118 A C 2.475 180.140 177.584 0.135 0.000 1.182 118 A CA 2.505 54.633 52.037 0.152 0.000 0.633 118 A CB -0.847 18.084 19.000 -0.114 0.000 0.819 118 A HN 0.438 nan 8.150 nan 0.000 0.448 119 S N -1.389 114.216 115.700 -0.158 0.000 2.383 119 S HA -0.095 4.375 4.470 0.000 0.000 0.227 119 S C 1.635 176.214 174.600 -0.035 0.000 1.026 119 S CA 1.242 59.322 58.200 -0.200 0.000 0.981 119 S CB -0.523 62.314 63.200 -0.606 0.000 0.818 119 S HN 0.638 nan 8.310 nan 0.000 0.472 120 F N 1.568 121.417 119.950 -0.168 0.000 2.095 120 F HA -0.128 4.399 4.527 0.000 0.000 0.298 120 F C 1.756 177.566 175.800 0.017 0.000 1.104 120 F CA 1.451 59.370 58.000 -0.135 0.000 1.232 120 F CB -0.394 38.420 39.000 -0.310 0.000 0.987 120 F HN 0.170 nan 8.300 nan 0.000 0.475 121 F N -0.317 119.644 119.950 0.018 0.000 2.216 121 F HA -0.243 4.284 4.527 0.000 0.000 0.300 121 F C 2.519 178.240 175.800 -0.132 0.000 1.085 121 F CA 1.099 59.075 58.000 -0.041 0.000 1.326 121 F CB -0.271 38.789 39.000 0.100 0.000 1.027 121 F HN 0.094 nan 8.300 nan 0.000 0.497 122 M N -0.813 118.770 119.600 -0.029 0.000 2.236 122 M HA -0.145 4.335 4.480 0.000 0.000 0.266 122 M C 2.106 178.373 176.300 -0.056 0.000 1.070 122 M CA 1.447 56.549 55.300 -0.330 0.000 1.137 122 M CB -0.285 31.867 32.600 -0.747 0.000 1.378 122 M HN 0.182 nan 8.290 nan 0.000 0.426 123 F N 0.063 119.986 119.950 -0.045 0.000 2.095 123 F HA -0.216 4.311 4.527 0.000 0.000 0.298 123 F C 2.077 177.934 175.800 0.094 0.000 1.104 123 F CA 1.951 60.029 58.000 0.129 0.000 1.232 123 F CB -0.426 38.557 39.000 -0.028 0.000 0.987 123 F HN -0.008 nan 8.300 nan 0.000 0.475 124 V N 0.152 120.134 119.914 0.113 0.000 2.548 124 V HA -0.140 3.980 4.120 0.000 0.000 0.249 124 V C 2.383 178.515 176.094 0.065 0.000 1.055 124 V CA 1.605 63.945 62.300 0.067 0.000 1.065 124 V CB -0.680 31.071 31.823 -0.121 0.000 0.681 124 V HN 0.470 nan 8.190 nan 0.000 0.462 125 A N -0.598 122.221 122.820 -0.002 0.000 1.902 125 A HA -0.130 4.190 4.320 0.000 0.000 0.217 125 A C 2.294 179.856 177.584 -0.038 0.000 1.181 125 A CA 2.171 54.199 52.037 -0.015 0.000 0.623 125 A CB -0.609 18.322 19.000 -0.114 0.000 0.818 125 A HN 0.411 nan 8.150 nan 0.000 0.443 126 V N -2.624 117.145 119.914 -0.241 0.000 2.407 126 V HA -0.217 3.904 4.120 0.000 0.000 0.245 126 V C 2.194 178.130 176.094 -0.263 0.000 1.041 126 V CA 1.435 63.479 62.300 -0.426 0.000 1.040 126 V CB -0.892 30.241 31.823 -1.150 0.000 0.671 126 V HN 0.782 nan 8.190 nan 0.000 0.455 127 W N 0.845 122.051 121.300 -0.157 0.000 2.418 127 W HA -0.155 4.506 4.660 0.000 0.000 0.292 127 W C 2.938 179.555 176.519 0.164 0.000 1.213 127 W CA 1.427 58.739 57.345 -0.056 0.000 1.283 127 W CB -0.278 29.043 29.460 -0.232 0.000 1.119 127 W HN 0.347 nan 8.180 nan 0.000 0.542 128 S N -0.822 115.079 115.700 0.336 0.000 2.368 128 S HA -0.248 4.223 4.470 0.000 0.000 0.224 128 S C 1.707 176.446 174.600 0.232 0.000 1.029 128 S CA 0.907 59.266 58.200 0.263 0.000 0.988 128 S CB -1.348 61.975 63.200 0.205 0.000 0.838 128 S HN 0.464 nan 8.310 nan 0.000 0.462 129 W N 1.057 122.424 121.300 0.112 0.000 2.363 129 W HA -0.129 4.532 4.660 0.000 0.000 0.296 129 W C 1.948 178.583 176.519 0.194 0.000 1.212 129 W CA 1.232 58.633 57.345 0.093 0.000 1.260 129 W CB -0.549 28.937 29.460 0.043 0.000 1.131 129 W HN 0.525 nan 8.180 nan 0.000 0.530 130 W N 1.455 122.952 121.300 0.329 0.000 2.354 130 W HA -0.086 4.574 4.660 0.000 0.000 0.315 130 W C 2.516 179.127 176.519 0.154 0.000 1.206 130 W CA 3.393 60.934 57.345 0.326 0.000 1.290 130 W CB -0.969 28.528 29.460 0.062 0.000 1.152 130 W HN -0.126 nan 8.180 nan 0.000 0.489 131 G N 0.396 109.239 108.800 0.072 0.000 2.422 131 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 131 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 131 G C 1.628 176.364 174.900 -0.273 0.000 1.146 131 G CA 1.033 46.008 45.100 -0.208 0.000 0.769 131 G HN 0.349 nan 8.290 nan 0.000 0.547 132 R N -0.314 120.030 120.500 -0.261 0.000 2.120 132 R HA -0.063 4.278 4.340 0.000 0.000 0.234 132 R C 2.433 178.445 176.300 -0.479 0.000 1.123 132 R CA 1.743 57.611 56.100 -0.387 0.000 0.975 132 R CB -0.471 29.497 30.300 -0.553 0.000 0.866 132 R HN 0.279 nan 8.270 nan 0.000 0.446 133 T N -0.086 114.163 114.554 -0.508 0.000 2.867 133 T HA -0.157 4.193 4.350 0.000 0.000 0.268 133 T C 1.150 175.566 174.700 -0.473 0.000 1.057 133 T CA 1.251 63.070 62.100 -0.468 0.000 1.136 133 T CB -0.283 68.377 68.868 -0.346 0.000 0.874 133 T HN 0.365 nan 8.240 nan 0.000 0.466 134 Y N 1.349 121.240 120.300 -0.682 0.000 2.184 134 Y HA 0.074 4.624 4.550 0.000 0.000 0.290 134 Y C 1.945 177.577 175.900 -0.447 0.000 1.129 134 Y CA 1.043 58.757 58.100 -0.644 0.000 1.144 134 Y CB -0.374 37.597 38.460 -0.816 0.000 0.995 134 Y HN 0.111 nan 8.280 nan 0.000 0.513 135 L N -0.562 120.578 121.223 -0.138 0.000 2.056 135 L HA -0.202 4.138 4.340 0.000 0.000 0.207 135 L C 2.510 179.214 176.870 -0.276 0.000 1.078 135 L CA 1.306 56.068 54.840 -0.131 0.000 0.749 135 L CB -0.504 41.472 42.059 -0.139 0.000 0.901 135 L HN 0.038 nan 8.230 nan 0.000 0.433 136 R N 0.290 120.573 120.500 -0.361 0.000 2.139 136 R HA -0.160 4.181 4.340 0.000 0.000 0.243 136 R C 2.226 178.319 176.300 -0.346 0.000 1.145 136 R CA 1.554 57.412 56.100 -0.403 0.000 0.976 136 R CB -0.692 29.364 30.300 -0.407 0.000 0.866 136 R HN 0.404 nan 8.270 nan 0.000 0.449 137 A N -0.605 121.992 122.820 -0.372 0.000 1.970 137 A HA -0.113 4.207 4.320 0.000 0.000 0.216 137 A C 2.019 179.406 177.584 -0.329 0.000 1.170 137 A CA 1.067 52.886 52.037 -0.364 0.000 0.645 137 A CB -0.300 18.421 19.000 -0.466 0.000 0.816 137 A HN 0.402 nan 8.150 nan 0.000 0.447 138 Q N -0.576 119.023 119.800 -0.335 0.000 2.096 138 Q HA -0.013 4.327 4.340 0.000 0.000 0.197 138 Q C 2.213 178.114 176.000 -0.165 0.000 0.964 138 Q CA 1.086 56.748 55.803 -0.235 0.000 0.838 138 Q CB -0.284 28.364 28.738 -0.149 0.000 0.906 138 Q HN 0.582 nan 8.270 nan 0.000 0.444 139 A N 0.839 123.551 122.820 -0.180 0.000 1.917 139 A HA -0.190 4.130 4.320 0.000 0.000 0.219 139 A C 1.908 179.407 177.584 -0.141 0.000 1.182 139 A CA 1.353 53.295 52.037 -0.158 0.000 0.633 139 A CB -0.663 18.207 19.000 -0.218 0.000 0.819 139 A HN 0.450 nan 8.150 nan 0.000 0.448 140 L N -1.530 119.593 121.223 -0.166 0.000 2.492 140 L HA 0.185 4.525 4.340 0.000 0.000 0.223 140 L C 1.612 178.408 176.870 -0.122 0.000 1.132 140 L CA 0.485 55.242 54.840 -0.139 0.000 0.850 140 L CB -0.258 41.709 42.059 -0.153 0.000 0.966 140 L HN 0.601 nan 8.230 nan 0.000 0.454 141 G N 0.602 109.322 108.800 -0.133 0.000 2.198 141 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 141 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 141 G C 0.090 174.919 174.900 -0.118 0.000 1.042 141 G CA 0.105 45.138 45.100 -0.112 0.000 0.791 141 G HN 0.244 nan 8.290 nan 0.000 0.502 142 M N 0.187 119.694 119.600 -0.155 0.000 2.471 142 M HA 0.583 5.063 4.480 0.000 0.000 0.309 142 M C 1.352 177.557 176.300 -0.159 0.000 1.186 142 M CA -0.082 55.128 55.300 -0.150 0.000 1.008 142 M CB 1.012 33.510 32.600 -0.170 0.000 1.551 142 M HN 0.237 nan 8.290 nan 0.000 0.477 143 G N 0.597 109.345 108.800 -0.086 0.000 2.699 143 G HA2 0.119 4.079 3.960 0.000 0.000 0.246 143 G HA3 0.119 4.079 3.960 0.000 0.000 0.246 143 G C 0.236 175.066 174.900 -0.116 0.000 1.219 143 G CA -0.491 44.612 45.100 0.005 0.000 0.866 143 G HN 0.608 nan 8.290 nan 0.000 0.572 144 K N -0.173 120.053 120.400 -0.290 0.000 2.577 144 K HA 0.123 4.443 4.320 0.000 0.000 0.210 144 K C 1.428 177.556 176.600 -0.786 0.000 1.048 144 K CA -0.190 55.674 56.287 -0.707 0.000 1.188 144 K CB -0.149 31.744 32.500 -1.012 0.000 0.910 144 K HN 0.587 nan 8.250 nan 0.000 0.483 145 H N 0.267 119.106 119.070 -0.384 0.000 2.319 145 H HA -0.111 4.445 4.556 0.000 0.000 0.297 145 H C 1.646 176.854 175.328 -0.200 0.000 1.097 145 H CA 2.254 58.175 56.048 -0.211 0.000 1.285 145 H CB -0.346 29.333 29.762 -0.138 0.000 1.368 145 H HN 0.087 nan 8.280 nan 0.000 0.495 146 T N -0.022 114.459 114.554 -0.122 0.000 2.833 146 T HA -0.092 4.258 4.350 0.000 0.000 0.269 146 T C 2.242 176.894 174.700 -0.080 0.000 1.054 146 T CA 1.071 63.108 62.100 -0.105 0.000 1.135 146 T CB -0.365 68.409 68.868 -0.157 0.000 0.869 146 T HN 0.522 nan 8.240 nan 0.000 0.466 147 A N 0.156 122.815 122.820 -0.268 0.000 1.930 147 A HA 0.043 4.364 4.320 0.000 0.000 0.215 147 A C 2.067 179.809 177.584 0.262 0.000 1.176 147 A CA 0.613 52.537 52.037 -0.188 0.000 0.632 147 A CB -0.858 17.751 19.000 -0.651 0.000 0.819 147 A HN 0.698 nan 8.150 nan 0.000 0.445 148 W N -0.295 121.108 121.300 0.172 0.000 2.378 148 W HA -0.040 4.620 4.660 0.000 0.000 0.313 148 W C 2.786 179.347 176.519 0.069 0.000 1.197 148 W CA 0.569 57.978 57.345 0.107 0.000 1.304 148 W CB -0.155 29.262 29.460 -0.072 0.000 1.148 148 W HN 0.369 nan 8.180 nan 0.000 0.494 149 A N 0.218 123.183 122.820 0.241 0.000 1.948 149 A HA -0.282 4.038 4.320 0.000 0.000 0.220 149 A C 1.750 179.494 177.584 0.268 0.000 1.177 149 A CA 1.661 53.787 52.037 0.148 0.000 0.636 149 A CB -1.172 17.867 19.000 0.065 0.000 0.815 149 A HN 0.378 nan 8.150 nan 0.000 0.449 150 F N -0.129 119.912 119.950 0.151 0.000 2.234 150 F HA -0.035 4.492 4.527 0.000 0.000 0.299 150 F C 1.724 177.633 175.800 0.182 0.000 1.087 150 F CA 0.847 58.947 58.000 0.167 0.000 1.340 150 F CB -0.530 38.604 39.000 0.223 0.000 1.031 150 F HN 0.185 nan 8.300 nan 0.000 0.500 151 L N -0.187 121.196 121.223 0.267 0.000 2.079 151 L HA -0.187 4.153 4.340 0.000 0.000 0.210 151 L C 2.732 179.616 176.870 0.024 0.000 1.081 151 L CA 2.163 57.014 54.840 0.018 0.000 0.752 151 L CB -1.311 40.882 42.059 0.222 0.000 0.896 151 L HN 0.245 nan 8.230 nan 0.000 0.433 152 S N -1.189 114.578 115.700 0.112 0.000 2.382 152 S HA -0.142 4.328 4.470 0.000 0.000 0.228 152 S C 2.130 176.846 174.600 0.195 0.000 1.027 152 S CA 1.104 59.392 58.200 0.146 0.000 0.991 152 S CB -0.304 62.963 63.200 0.111 0.000 0.823 152 S HN 0.585 nan 8.310 nan 0.000 0.469 153 A N 1.099 124.003 122.820 0.140 0.000 1.930 153 A HA 0.076 4.397 4.320 0.000 0.000 0.217 153 A C 2.079 179.684 177.584 0.036 0.000 1.175 153 A CA 1.304 53.412 52.037 0.118 0.000 0.627 153 A CB -0.709 18.399 19.000 0.179 0.000 0.815 153 A HN 0.600 nan 8.150 nan 0.000 0.443 154 I N -1.441 119.040 120.570 -0.149 0.000 2.286 154 I HA -0.288 3.883 4.170 0.000 0.000 0.248 154 I C 2.395 178.627 176.117 0.191 0.000 1.115 154 I CA 1.303 62.487 61.300 -0.194 0.000 1.392 154 I CB -0.261 37.340 38.000 -0.666 0.000 1.065 154 I HN 0.729 nan 8.210 nan 0.000 0.418 155 W N 1.384 122.677 121.300 -0.012 0.000 2.315 155 W HA -0.309 4.351 4.660 0.000 0.000 0.323 155 W C 2.330 178.898 176.519 0.081 0.000 1.233 155 W CA 1.488 58.860 57.345 0.044 0.000 1.267 155 W CB -0.441 29.035 29.460 0.027 0.000 1.160 155 W HN 0.107 nan 8.180 nan 0.000 0.474 156 L N 0.203 121.425 121.223 -0.003 0.000 1.990 156 L HA -0.266 4.075 4.340 0.000 0.000 0.213 156 L C 2.485 179.319 176.870 -0.061 0.000 1.072 156 L CA 2.750 57.504 54.840 -0.143 0.000 0.755 156 L CB -1.230 40.842 42.059 0.021 0.000 0.889 156 L HN 0.320 nan 8.230 nan 0.000 0.432 157 W N 0.405 121.623 121.300 -0.136 0.000 2.335 157 W HA -0.310 4.350 4.660 0.000 0.000 0.311 157 W C 2.372 178.842 176.519 -0.082 0.000 1.213 157 W CA 1.745 59.018 57.345 -0.120 0.000 1.274 157 W CB -0.296 29.070 29.460 -0.157 0.000 1.148 157 W HN 0.137 nan 8.180 nan 0.000 0.498 158 M N 0.340 119.875 119.600 -0.109 0.000 2.213 158 M HA -0.122 4.358 4.480 0.000 0.000 0.263 158 M C 1.753 177.950 176.300 -0.172 0.000 1.062 158 M CA 1.684 56.827 55.300 -0.261 0.000 1.105 158 M CB -0.872 31.800 32.600 0.119 0.000 1.385 158 M HN -0.019 nan 8.290 nan 0.000 0.417 159 V N -0.541 119.201 119.914 -0.288 0.000 2.302 159 V HA -0.226 3.894 4.120 0.000 0.000 0.243 159 V C 2.286 178.279 176.094 -0.168 0.000 1.036 159 V CA 1.484 63.590 62.300 -0.322 0.000 1.020 159 V CB -0.646 30.805 31.823 -0.620 0.000 0.657 159 V HN 0.440 nan 8.190 nan 0.000 0.453 160 L N 0.444 121.562 121.223 -0.174 0.000 2.079 160 L HA -0.111 4.230 4.340 0.000 0.000 0.210 160 L C 2.160 178.992 176.870 -0.062 0.000 1.081 160 L CA 1.835 56.608 54.840 -0.111 0.000 0.752 160 L CB -0.624 41.340 42.059 -0.159 0.000 0.896 160 L HN 0.508 nan 8.230 nan 0.000 0.433 161 G N -3.279 105.462 108.800 -0.099 0.000 3.228 161 G HA2 0.041 4.001 3.960 0.000 0.000 0.245 161 G HA3 0.041 4.001 3.960 0.000 0.000 0.245 161 G C 0.682 175.726 174.900 0.240 0.000 1.051 161 G CA -0.106 45.016 45.100 0.037 0.000 0.809 161 G HN 0.213 nan 8.290 nan 0.000 0.531 162 F N -0.235 119.718 119.950 0.005 0.000 1.901 162 F HA 0.384 4.912 4.527 0.000 0.000 0.239 162 F C 2.038 177.907 175.800 0.115 0.000 1.133 162 F CA -0.018 58.059 58.000 0.129 0.000 1.271 162 F CB -0.125 38.906 39.000 0.051 0.000 1.652 162 F HN -0.053 nan 8.300 nan 0.000 0.543 163 I N 0.936 121.593 120.570 0.145 0.000 2.163 163 I HA -0.264 3.906 4.170 0.000 0.000 0.243 163 I C 2.557 178.653 176.117 -0.034 0.000 1.085 163 I CA 1.708 63.036 61.300 0.047 0.000 1.347 163 I CB -0.421 37.625 38.000 0.076 0.000 1.044 163 I HN 0.175 nan 8.210 nan 0.000 0.408 164 R N 0.660 121.152 120.500 -0.014 0.000 2.075 164 R HA -0.062 4.278 4.340 0.000 0.000 0.226 164 R C -0.509 175.795 176.300 0.006 0.000 1.114 164 R CA 0.960 57.065 56.100 0.009 0.000 0.972 164 R CB -0.915 29.416 30.300 0.052 0.000 0.869 164 R HN 0.202 nan 8.270 nan 0.000 0.437 165 P HA -0.141 nan 4.420 nan 0.000 0.219 165 P C 1.077 178.222 177.300 -0.258 0.000 1.146 165 P CA 1.236 64.322 63.100 -0.023 0.000 0.808 165 P CB 0.025 31.836 31.700 0.185 0.000 0.779 166 I N -1.523 118.868 120.570 -0.299 0.000 2.333 166 I HA -0.155 4.015 4.170 0.000 0.000 0.246 166 I C 1.975 177.945 176.117 -0.245 0.000 1.106 166 I CA 1.124 62.189 61.300 -0.391 0.000 1.411 166 I CB -0.296 37.467 38.000 -0.395 0.000 1.082 166 I HN -0.112 nan 8.210 nan 0.000 0.420 167 L N -0.069 121.066 121.223 -0.146 0.000 2.465 167 L HA -0.102 4.239 4.340 0.000 0.000 0.224 167 L C 2.083 178.905 176.870 -0.079 0.000 1.145 167 L CA 0.499 55.287 54.840 -0.087 0.000 0.834 167 L CB -0.193 41.844 42.059 -0.036 0.000 0.944 167 L HN 0.292 nan 8.230 nan 0.000 0.451 168 M N -1.068 118.476 119.600 -0.094 0.000 2.465 168 M HA 0.261 4.741 4.480 0.000 0.000 0.249 168 M C 1.408 177.632 176.300 -0.127 0.000 1.130 168 M CA 0.714 55.967 55.300 -0.078 0.000 1.067 168 M CB -0.227 32.350 32.600 -0.038 0.000 1.394 168 M HN 0.289 nan 8.290 nan 0.000 0.483 169 G N 1.842 110.523 108.800 -0.198 0.000 2.182 169 G HA2 -0.195 3.765 3.960 0.000 0.000 0.248 169 G HA3 -0.195 3.765 3.960 0.000 0.000 0.248 169 G C 0.024 174.740 174.900 -0.307 0.000 1.042 169 G CA 0.552 45.501 45.100 -0.252 0.000 0.775 169 G HN 0.557 nan 8.290 nan 0.000 0.501 170 S N -2.113 113.369 115.700 -0.363 0.000 2.548 170 S HA 0.487 4.957 4.470 0.000 0.000 0.278 170 S C 0.250 174.680 174.600 -0.282 0.000 1.150 170 S CA -0.097 57.914 58.200 -0.315 0.000 0.907 170 S CB 0.537 63.655 63.200 -0.137 0.000 1.108 170 S HN 0.431 nan 8.310 nan 0.000 0.459 171 W N 2.311 123.548 121.300 -0.106 0.000 3.180 171 W HA 0.105 4.766 4.660 0.000 0.000 0.254 171 W C 1.931 178.298 176.519 -0.253 0.000 1.318 171 W CA 0.013 57.258 57.345 -0.167 0.000 1.608 171 W CB 0.237 29.583 29.460 -0.191 0.000 1.124 171 W HN 0.664 nan 8.180 nan 0.000 0.694 172 S N 0.100 115.822 115.700 0.036 0.000 2.481 172 S HA -0.108 4.362 4.470 0.000 0.000 0.231 172 S C 1.353 176.012 174.600 0.099 0.000 0.996 172 S CA 0.706 58.909 58.200 0.005 0.000 0.942 172 S CB -0.146 63.067 63.200 0.021 0.000 0.768 172 S HN 0.227 nan 8.310 nan 0.000 0.520 173 E N 1.477 121.760 120.200 0.139 0.000 2.511 173 E HA 0.222 4.572 4.350 0.000 0.000 0.196 173 E C 0.712 177.569 176.600 0.428 0.000 1.066 173 E CA 0.003 56.569 56.400 0.278 0.000 0.871 173 E CB -0.153 29.670 29.700 0.205 0.000 0.863 173 E HN 0.524 nan 8.360 nan 0.000 0.520 174 A N 0.550 123.506 122.820 0.227 0.000 2.264 174 A HA 0.404 4.725 4.320 0.000 0.000 0.304 174 A C 0.193 177.668 177.584 -0.182 0.000 1.100 174 A CA -0.542 51.551 52.037 0.093 0.000 0.839 174 A CB 0.899 19.967 19.000 0.113 0.000 1.121 174 A HN -0.037 nan 8.150 nan 0.000 0.496 175 V N 2.992 122.610 119.914 -0.494 0.000 2.530 175 V HA 0.302 4.422 4.120 0.000 0.000 0.282 175 V C -1.795 174.065 176.094 -0.390 0.000 1.048 175 V CA -1.012 60.748 62.300 -0.900 0.000 0.997 175 V CB 0.814 32.111 31.823 -0.876 0.000 0.987 175 V HN 0.857 nan 8.190 nan 0.000 0.477 176 P HA 0.222 nan 4.420 nan 0.000 0.276 176 P C -1.310 175.933 177.300 -0.094 0.000 1.252 176 P CA -0.438 62.609 63.100 -0.087 0.000 0.802 176 P CB 0.580 32.317 31.700 0.061 0.000 1.035 177 Y N 0.109 120.619 120.300 0.351 0.000 2.454 177 Y HA 0.589 5.139 4.550 0.000 0.000 0.345 177 Y C 1.274 177.373 175.900 0.330 0.000 0.970 177 Y CA 0.122 58.380 58.100 0.264 0.000 1.204 177 Y CB 0.802 39.373 38.460 0.186 0.000 1.122 177 Y HN 0.575 nan 8.280 nan 0.000 0.514 178 G N 1.909 110.925 108.800 0.360 0.000 2.473 178 G HA2 0.293 4.254 3.960 0.000 0.000 0.298 178 G HA3 0.293 4.254 3.960 0.000 0.000 0.298 178 G C -0.454 174.574 174.900 0.213 0.000 1.575 178 G CA -0.745 44.559 45.100 0.341 0.000 0.846 178 G HN 0.423 nan 8.290 nan 0.000 0.585 179 I N 0.845 121.478 120.570 0.105 0.000 2.193 179 I HA 0.092 4.262 4.170 0.000 0.000 0.240 179 I C 2.186 178.439 176.117 0.226 0.000 1.084 179 I CA 1.231 62.543 61.300 0.020 0.000 1.365 179 I CB -0.218 37.553 38.000 -0.380 0.000 1.064 179 I HN 0.501 nan 8.210 nan 0.000 0.410 180 F N 0.022 119.949 119.950 -0.038 0.000 2.416 180 F HA -0.018 4.509 4.527 0.000 0.000 0.296 180 F C 2.811 178.631 175.800 0.032 0.000 1.099 180 F CA 0.887 58.838 58.000 -0.081 0.000 1.427 180 F CB -1.374 37.462 39.000 -0.273 0.000 1.079 180 F HN 0.162 nan 8.300 nan 0.000 0.536 181 S N 0.092 115.966 115.700 0.290 0.000 2.357 181 S HA -0.217 4.253 4.470 0.000 0.000 0.221 181 S C 2.247 177.028 174.600 0.303 0.000 1.031 181 S CA 1.494 59.853 58.200 0.265 0.000 0.982 181 S CB -1.055 62.296 63.200 0.252 0.000 0.853 181 S HN 0.587 nan 8.310 nan 0.000 0.458 182 H N 1.706 120.877 119.070 0.169 0.000 2.491 182 H HA 0.123 4.679 4.556 0.000 0.000 0.290 182 H C 2.018 177.466 175.328 0.199 0.000 1.050 182 H CA 1.259 57.390 56.048 0.138 0.000 1.309 182 H CB -0.618 29.184 29.762 0.067 0.000 1.392 182 H HN 0.444 nan 8.280 nan 0.000 0.554 183 L N 0.560 121.731 121.223 -0.088 0.000 2.056 183 L HA -0.146 4.194 4.340 0.000 0.000 0.207 183 L C 2.351 179.239 176.870 0.030 0.000 1.078 183 L CA 1.428 56.188 54.840 -0.133 0.000 0.749 183 L CB -0.307 41.727 42.059 -0.040 0.000 0.901 183 L HN 0.183 nan 8.230 nan 0.000 0.433 184 D N -0.865 119.598 120.400 0.105 0.000 2.117 184 D HA -0.234 4.406 4.640 0.000 0.000 0.198 184 D C 1.697 178.098 176.300 0.168 0.000 0.982 184 D CA 1.032 55.096 54.000 0.106 0.000 0.828 184 D CB -0.245 40.624 40.800 0.116 0.000 0.967 184 D HN 0.377 nan 8.370 nan 0.000 0.464 185 W N 1.737 123.063 121.300 0.044 0.000 2.321 185 W HA -0.274 4.386 4.660 0.000 0.000 0.306 185 W C 2.224 178.789 176.519 0.076 0.000 1.217 185 W CA 2.454 59.842 57.345 0.072 0.000 1.257 185 W CB -0.385 29.123 29.460 0.081 0.000 1.145 185 W HN -0.122 nan 8.180 nan 0.000 0.509 186 T N 0.013 114.815 114.554 0.414 0.000 2.701 186 T HA -0.296 4.054 4.350 0.000 0.000 0.263 186 T C 1.389 176.118 174.700 0.048 0.000 1.040 186 T CA 1.788 64.035 62.100 0.245 0.000 1.147 186 T CB -0.771 68.193 68.868 0.161 0.000 0.865 186 T HN 0.357 nan 8.240 nan 0.000 0.426 187 N N 1.786 120.498 118.700 0.020 0.000 2.166 187 N HA -0.132 4.609 4.740 0.000 0.000 0.186 187 N C 1.792 177.273 175.510 -0.048 0.000 1.019 187 N CA 1.253 54.285 53.050 -0.031 0.000 0.856 187 N CB -0.372 38.093 38.487 -0.037 0.000 0.993 187 N HN 0.246 nan 8.380 nan 0.000 0.426 188 N N -0.354 118.315 118.700 -0.052 0.000 2.120 188 N HA -0.196 4.544 4.740 0.000 0.000 0.188 188 N C 1.601 177.033 175.510 -0.129 0.000 1.024 188 N CA 0.949 53.941 53.050 -0.097 0.000 0.852 188 N CB -0.453 37.967 38.487 -0.111 0.000 1.003 188 N HN 0.326 nan 8.380 nan 0.000 0.424 189 F N 1.603 121.331 119.950 -0.371 0.000 2.065 189 F HA -0.225 4.302 4.527 0.000 0.000 0.298 189 F C 2.987 178.753 175.800 -0.057 0.000 1.112 189 F CA 2.004 59.805 58.000 -0.333 0.000 1.212 189 F CB -0.836 37.790 39.000 -0.624 0.000 0.975 189 F HN 0.027 nan 8.300 nan 0.000 0.476 190 S N 0.220 115.982 115.700 0.104 0.000 2.359 190 S HA -0.231 4.239 4.470 0.000 0.000 0.223 190 S C 2.057 176.634 174.600 -0.039 0.000 1.039 190 S CA 1.769 59.971 58.200 0.004 0.000 1.042 190 S CB -0.692 62.434 63.200 -0.122 0.000 0.915 190 S HN 0.279 nan 8.310 nan 0.000 0.439 191 L N 1.470 122.646 121.223 -0.078 0.000 2.013 191 L HA -0.065 4.275 4.340 0.000 0.000 0.212 191 L C 2.520 179.314 176.870 -0.127 0.000 1.073 191 L CA 1.570 56.356 54.840 -0.090 0.000 0.753 191 L CB -1.305 40.697 42.059 -0.094 0.000 0.890 191 L HN 0.263 nan 8.230 nan 0.000 0.432 192 V N -1.098 118.686 119.914 -0.217 0.000 3.141 192 V HA -0.175 3.945 4.120 0.000 0.000 0.265 192 V C 1.560 177.297 176.094 -0.595 0.000 1.126 192 V CA 0.998 63.069 62.300 -0.381 0.000 1.141 192 V CB -0.805 30.738 31.823 -0.466 0.000 0.743 192 V HN 0.526 nan 8.190 nan 0.000 0.492 193 H N -0.304 118.640 119.070 -0.209 0.000 2.528 193 H HA 0.334 4.891 4.556 0.000 0.000 0.282 193 H C 1.635 177.008 175.328 0.074 0.000 1.097 193 H CA 0.652 56.635 56.048 -0.110 0.000 1.121 193 H CB 0.564 30.251 29.762 -0.126 0.000 1.590 193 H HN 0.434 nan 8.280 nan 0.000 0.553 194 G N 2.453 111.304 108.800 0.085 0.000 2.256 194 G HA2 -0.319 3.641 3.960 0.000 0.000 0.272 194 G HA3 -0.319 3.641 3.960 0.000 0.000 0.272 194 G C -0.276 174.811 174.900 0.313 0.000 1.076 194 G CA 0.392 45.596 45.100 0.173 0.000 0.882 194 G HN 0.601 nan 8.290 nan 0.000 0.497 195 N N -2.502 116.305 118.700 0.177 0.000 2.883 195 N HA -0.143 4.598 4.740 0.000 0.000 0.277 195 N C 0.798 176.353 175.510 0.074 0.000 1.707 195 N CA 0.858 53.955 53.050 0.079 0.000 1.494 195 N CB -1.033 37.520 38.487 0.110 0.000 0.821 195 N HN 0.636 nan 8.380 nan 0.000 0.482 196 L N 4.259 125.395 121.223 -0.145 0.000 2.465 196 L HA 0.215 4.555 4.340 0.000 0.000 0.224 196 L C 1.844 178.513 176.870 -0.335 0.000 1.145 196 L CA 1.063 55.723 54.840 -0.300 0.000 0.834 196 L CB -0.354 41.391 42.059 -0.523 0.000 0.944 196 L HN 0.717 nan 8.230 nan 0.000 0.451 197 F N -2.192 117.540 119.950 -0.364 0.000 2.449 197 F HA -0.275 4.252 4.527 0.000 0.000 0.299 197 F C 1.264 176.881 175.800 -0.305 0.000 1.092 197 F CA 0.156 57.971 58.000 -0.309 0.000 1.446 197 F CB 0.057 38.834 39.000 -0.372 0.000 1.084 197 F HN 0.200 nan 8.300 nan 0.000 0.567 198 Y N -0.870 119.582 120.300 0.253 0.000 2.458 198 Y HA 0.081 4.631 4.550 0.000 0.000 0.254 198 Y C 0.666 176.674 175.900 0.179 0.000 1.120 198 Y CA -0.587 57.687 58.100 0.290 0.000 1.282 198 Y CB -0.697 38.024 38.460 0.435 0.000 1.109 198 Y HN -0.123 nan 8.280 nan 0.000 0.526 199 N N 3.219 121.857 118.700 -0.103 0.000 2.416 199 N HA 0.017 4.757 4.740 0.000 0.000 0.265 199 N C -1.808 173.450 175.510 -0.419 0.000 1.195 199 N CA -1.078 51.478 53.050 -0.824 0.000 0.943 199 N CB 0.914 38.635 38.487 -1.278 0.000 1.115 199 N HN -0.057 nan 8.380 nan 0.000 0.481 200 P HA -0.092 nan 4.420 nan 0.000 0.233 200 P C 0.412 177.420 177.300 -0.487 0.000 1.167 200 P CA 0.985 63.886 63.100 -0.331 0.000 0.770 200 P CB 0.088 31.613 31.700 -0.291 0.000 0.837 201 F N -0.767 119.059 119.950 -0.207 0.000 2.179 201 F HA -0.058 4.469 4.527 0.000 0.000 0.292 201 F C 2.967 178.719 175.800 -0.081 0.000 1.089 201 F CA 0.854 58.788 58.000 -0.110 0.000 1.295 201 F CB -1.145 37.791 39.000 -0.106 0.000 1.041 201 F HN 0.024 nan 8.300 nan 0.000 0.487 202 H N 0.225 119.259 119.070 -0.059 0.000 2.321 202 H HA -0.193 4.364 4.556 0.000 0.000 0.295 202 H C 2.228 177.517 175.328 -0.064 0.000 1.102 202 H CA 1.856 57.867 56.048 -0.061 0.000 1.266 202 H CB -0.516 29.181 29.762 -0.108 0.000 1.363 202 H HN 0.350 nan 8.280 nan 0.000 0.492 203 G N -0.003 108.757 108.800 -0.067 0.000 2.712 203 G HA2 -0.060 3.900 3.960 0.000 0.000 0.212 203 G HA3 -0.060 3.900 3.960 0.000 0.000 0.212 203 G C 1.663 176.418 174.900 -0.242 0.000 1.142 203 G CA 0.077 45.088 45.100 -0.149 0.000 0.789 203 G HN 0.271 nan 8.290 nan 0.000 0.535 204 L N 0.697 121.789 121.223 -0.219 0.000 2.127 204 L HA 0.179 4.519 4.340 0.000 0.000 0.203 204 L C 2.912 179.566 176.870 -0.361 0.000 1.080 204 L CA 1.613 56.257 54.840 -0.327 0.000 0.768 204 L CB -0.756 41.212 42.059 -0.150 0.000 0.924 204 L HN 0.239 nan 8.230 nan 0.000 0.444 205 S N -0.432 115.221 115.700 -0.078 0.000 2.374 205 S HA -0.213 4.257 4.470 0.000 0.000 0.227 205 S C 2.077 176.601 174.600 -0.127 0.000 1.037 205 S CA 1.669 59.889 58.200 0.033 0.000 1.024 205 S CB -0.277 62.922 63.200 -0.001 0.000 0.861 205 S HN 0.413 nan 8.310 nan 0.000 0.456 206 I N 1.306 121.673 120.570 -0.337 0.000 2.315 206 I HA -0.145 4.026 4.170 0.000 0.000 0.248 206 I C 2.751 178.527 176.117 -0.568 0.000 1.117 206 I CA 1.029 62.012 61.300 -0.529 0.000 1.404 206 I CB -0.557 37.057 38.000 -0.643 0.000 1.071 206 I HN 0.383 nan 8.210 nan 0.000 0.419 207 A N 0.676 123.222 122.820 -0.457 0.000 1.933 207 A HA -0.168 4.153 4.320 0.000 0.000 0.218 207 A C 2.122 179.612 177.584 -0.157 0.000 1.175 207 A CA 1.446 53.266 52.037 -0.361 0.000 0.628 207 A CB -0.861 17.829 19.000 -0.517 0.000 0.814 207 A HN 0.392 nan 8.150 nan 0.000 0.444 208 F N -1.350 118.601 119.950 0.002 0.000 2.270 208 F HA 0.013 4.541 4.527 0.000 0.000 0.295 208 F C 2.068 177.920 175.800 0.088 0.000 1.087 208 F CA 0.580 58.622 58.000 0.070 0.000 1.365 208 F CB -0.079 38.972 39.000 0.084 0.000 1.056 208 F HN 0.250 nan 8.300 nan 0.000 0.506 209 L N -0.622 120.733 121.223 0.220 0.000 2.027 209 L HA -0.232 4.108 4.340 0.000 0.000 0.206 209 L C 2.243 179.286 176.870 0.289 0.000 1.074 209 L CA 1.677 56.634 54.840 0.195 0.000 0.745 209 L CB -0.794 41.324 42.059 0.099 0.000 0.898 209 L HN 0.040 nan 8.230 nan 0.000 0.433 210 Y N 0.081 120.434 120.300 0.088 0.000 2.224 210 Y HA -0.073 4.477 4.550 0.000 0.000 0.289 210 Y C 2.521 178.475 175.900 0.090 0.000 1.146 210 Y CA 0.863 59.004 58.100 0.069 0.000 1.182 210 Y CB -1.498 36.980 38.460 0.029 0.000 0.983 210 Y HN 0.282 nan 8.280 nan 0.000 0.524 211 G N -1.618 107.354 108.800 0.286 0.000 2.448 211 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 211 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 211 G C 1.974 176.994 174.900 0.200 0.000 1.135 211 G CA 0.891 46.125 45.100 0.223 0.000 0.784 211 G HN 0.339 nan 8.290 nan 0.000 0.543 212 S N 0.993 116.829 115.700 0.226 0.000 2.356 212 S HA -0.046 4.425 4.470 0.000 0.000 0.223 212 S C 2.790 177.523 174.600 0.221 0.000 1.032 212 S CA 1.259 59.582 58.200 0.205 0.000 1.005 212 S CB -0.327 62.999 63.200 0.211 0.000 0.867 212 S HN 0.553 nan 8.310 nan 0.000 0.449 213 A N 1.500 124.446 122.820 0.211 0.000 1.930 213 A HA 0.046 4.367 4.320 0.000 0.000 0.217 213 A C 2.077 179.755 177.584 0.157 0.000 1.175 213 A CA 1.003 53.150 52.037 0.184 0.000 0.627 213 A CB -0.655 18.430 19.000 0.141 0.000 0.815 213 A HN 0.475 nan 8.150 nan 0.000 0.443 214 L N -0.659 120.643 121.223 0.132 0.000 2.056 214 L HA -0.088 4.253 4.340 0.000 0.000 0.207 214 L C 2.298 179.217 176.870 0.082 0.000 1.078 214 L CA 1.650 56.546 54.840 0.094 0.000 0.749 214 L CB -0.458 41.646 42.059 0.075 0.000 0.901 214 L HN 0.450 nan 8.230 nan 0.000 0.433 215 L N -1.056 120.215 121.223 0.081 0.000 2.027 215 L HA -0.253 4.087 4.340 0.000 0.000 0.206 215 L C 2.585 179.537 176.870 0.136 0.000 1.074 215 L CA 1.437 56.290 54.840 0.022 0.000 0.745 215 L CB -0.433 41.621 42.059 -0.008 0.000 0.898 215 L HN 0.224 nan 8.230 nan 0.000 0.433 216 F N 0.508 120.495 119.950 0.063 0.000 2.234 216 F HA -0.101 4.426 4.527 0.000 0.000 0.299 216 F C 2.462 178.308 175.800 0.077 0.000 1.087 216 F CA 0.730 58.787 58.000 0.095 0.000 1.340 216 F CB -0.748 38.308 39.000 0.093 0.000 1.031 216 F HN 0.068 nan 8.300 nan 0.000 0.500 217 A N -0.083 122.896 122.820 0.264 0.000 1.877 217 A HA -0.234 4.086 4.320 0.000 0.000 0.216 217 A C 2.356 180.038 177.584 0.164 0.000 1.186 217 A CA 1.894 54.019 52.037 0.146 0.000 0.620 217 A CB -0.711 18.351 19.000 0.104 0.000 0.822 217 A HN 0.376 nan 8.150 nan 0.000 0.443 218 M N -2.032 117.670 119.600 0.171 0.000 2.059 218 M HA -0.163 4.317 4.480 0.000 0.000 0.259 218 M C 2.352 178.801 176.300 0.248 0.000 1.072 218 M CA 2.126 57.543 55.300 0.195 0.000 1.117 218 M CB -0.517 32.053 32.600 -0.051 0.000 1.320 218 M HN 0.692 nan 8.290 nan 0.000 0.408 219 H N -0.025 119.095 119.070 0.083 0.000 2.293 219 H HA -0.069 4.487 4.556 0.000 0.000 0.300 219 H C 1.929 177.344 175.328 0.146 0.000 1.082 219 H CA 2.175 58.270 56.048 0.077 0.000 1.308 219 H CB -0.865 28.904 29.762 0.012 0.000 1.375 219 H HN 0.338 nan 8.280 nan 0.000 0.495 220 G N 0.095 109.018 108.800 0.206 0.000 2.491 220 G HA2 -0.321 3.640 3.960 0.000 0.000 0.218 220 G HA3 -0.321 3.640 3.960 0.000 0.000 0.218 220 G C 1.951 176.821 174.900 -0.050 0.000 1.180 220 G CA 1.675 46.787 45.100 0.020 0.000 0.774 220 G HN 0.653 nan 8.290 nan 0.000 0.562 221 A N -0.239 122.580 122.820 -0.002 0.000 1.972 221 A HA 0.022 4.343 4.320 0.000 0.000 0.219 221 A C 2.517 180.057 177.584 -0.074 0.000 1.169 221 A CA 2.434 54.440 52.037 -0.050 0.000 0.635 221 A CB -0.709 18.276 19.000 -0.025 0.000 0.810 221 A HN 0.341 nan 8.150 nan 0.000 0.446 222 T N 0.317 114.874 114.554 0.005 0.000 2.732 222 T HA -0.049 4.302 4.350 0.000 0.000 0.261 222 T C 1.794 176.480 174.700 -0.024 0.000 1.040 222 T CA 1.240 63.346 62.100 0.010 0.000 1.145 222 T CB -0.242 68.785 68.868 0.266 0.000 0.866 222 T HN 0.285 nan 8.240 nan 0.000 0.427 223 I N 1.620 122.158 120.570 -0.054 0.000 2.208 223 I HA -0.103 4.067 4.170 0.000 0.000 0.245 223 I C 2.356 178.418 176.117 -0.091 0.000 1.097 223 I CA 1.177 62.430 61.300 -0.079 0.000 1.363 223 I CB -1.371 36.526 38.000 -0.172 0.000 1.051 223 I HN 0.274 nan 8.210 nan 0.000 0.413 224 L N 0.469 121.617 121.223 -0.125 0.000 2.042 224 L HA -0.209 4.132 4.340 0.000 0.000 0.210 224 L C 2.731 179.510 176.870 -0.151 0.000 1.076 224 L CA 1.617 56.365 54.840 -0.153 0.000 0.749 224 L CB -0.874 41.077 42.059 -0.181 0.000 0.893 224 L HN 0.212 nan 8.230 nan 0.000 0.432 225 A N 0.028 122.765 122.820 -0.138 0.000 1.969 225 A HA -0.096 4.224 4.320 0.000 0.000 0.218 225 A C 1.822 179.361 177.584 -0.074 0.000 1.169 225 A CA 1.615 53.568 52.037 -0.139 0.000 0.635 225 A CB -0.481 18.401 19.000 -0.197 0.000 0.810 225 A HN 0.366 nan 8.150 nan 0.000 0.445 226 V N -1.717 118.193 119.914 -0.007 0.000 3.177 226 V HA 0.185 4.305 4.120 0.000 0.000 0.342 226 V C 1.360 177.488 176.094 0.055 0.000 1.379 226 V CA 0.767 63.158 62.300 0.152 0.000 1.191 226 V CB -0.728 31.253 31.823 0.262 0.000 1.167 226 V HN 0.528 nan 8.190 nan 0.000 0.471 227 S N 1.852 117.502 115.700 -0.083 0.000 2.489 227 S HA -0.142 4.329 4.470 0.000 0.000 0.228 227 S C 1.912 176.409 174.600 -0.172 0.000 0.995 227 S CA 0.827 58.971 58.200 -0.092 0.000 0.934 227 S CB -0.571 62.566 63.200 -0.104 0.000 0.771 227 S HN 0.841 nan 8.310 nan 0.000 0.522 228 R N 0.383 120.658 120.500 -0.375 0.000 2.285 228 R HA 0.073 4.413 4.340 0.000 0.000 0.213 228 R C 0.311 176.224 176.300 -0.646 0.000 1.068 228 R CA 0.968 56.743 56.100 -0.542 0.000 1.004 228 R CB -0.741 29.112 30.300 -0.745 0.000 0.873 228 R HN 0.577 nan 8.270 nan 0.000 0.467 229 F N 0.352 120.297 119.950 -0.009 0.000 2.735 229 F HA 0.460 4.987 4.527 0.000 0.000 0.304 229 F C 1.008 176.806 175.800 -0.003 0.000 1.119 229 F CA -0.285 57.713 58.000 -0.004 0.000 1.280 229 F CB 1.095 40.090 39.000 -0.008 0.000 0.994 229 F HN 0.143 nan 8.300 nan 0.000 0.520 230 G N 0.959 109.803 108.800 0.073 0.000 2.246 230 G HA2 -0.272 3.688 3.960 0.000 0.000 0.273 230 G HA3 -0.272 3.688 3.960 0.000 0.000 0.273 230 G C 1.326 176.269 174.900 0.072 0.000 1.055 230 G CA 0.202 45.335 45.100 0.056 0.000 0.851 230 G HN 0.689 nan 8.290 nan 0.000 0.500 231 G N 0.958 109.811 108.800 0.087 0.000 2.442 231 G HA2 -0.164 3.796 3.960 0.000 0.000 0.219 231 G HA3 -0.164 3.796 3.960 0.000 0.000 0.219 231 G C 1.511 176.443 174.900 0.053 0.000 1.141 231 G CA 1.445 46.597 45.100 0.086 0.000 0.763 231 G HN 0.898 nan 8.290 nan 0.000 0.554 232 E N 1.099 121.311 120.200 0.021 0.000 2.401 232 E HA -0.144 4.206 4.350 0.000 0.000 0.199 232 E C 0.824 177.433 176.600 0.016 0.000 1.023 232 E CA 0.311 56.716 56.400 0.007 0.000 0.859 232 E CB -0.282 29.406 29.700 -0.020 0.000 0.780 232 E HN 0.363 nan 8.360 nan 0.000 0.523 233 R N 1.722 122.235 120.500 0.023 0.000 4.138 233 R HA 0.168 4.508 4.340 0.000 0.000 0.206 233 R C 0.558 176.870 176.300 0.020 0.000 1.667 233 R CA -0.023 56.085 56.100 0.014 0.000 1.481 233 R CB -0.005 30.304 30.300 0.015 0.000 1.388 233 R HN 0.308 nan 8.270 nan 0.000 0.776 234 E N 0.527 120.738 120.200 0.020 0.000 2.106 234 E HA -0.166 4.184 4.350 0.000 0.000 0.192 234 E C 1.437 178.039 176.600 0.004 0.000 0.984 234 E CA 0.784 57.207 56.400 0.039 0.000 0.806 234 E CB 0.128 29.861 29.700 0.054 0.000 0.750 234 E HN 0.203 nan 8.360 nan 0.000 0.458 235 L N 1.243 122.447 121.223 -0.032 0.000 2.046 235 L HA -0.193 4.147 4.340 0.000 0.000 0.208 235 L C 2.252 179.111 176.870 -0.018 0.000 1.077 235 L CA 1.764 56.579 54.840 -0.042 0.000 0.747 235 L CB -0.412 41.612 42.059 -0.059 0.000 0.896 235 L HN 0.031 nan 8.230 nan 0.000 0.432 236 E N -1.353 118.843 120.200 -0.008 0.000 2.158 236 E HA -0.146 4.204 4.350 0.000 0.000 0.191 236 E C 2.098 178.705 176.600 0.011 0.000 0.982 236 E CA 0.678 57.078 56.400 0.000 0.000 0.823 236 E CB -0.004 29.698 29.700 0.002 0.000 0.766 236 E HN 0.390 nan 8.360 nan 0.000 0.468 237 Q N -0.206 119.607 119.800 0.022 0.000 2.291 237 Q HA -0.074 4.266 4.340 0.000 0.000 0.205 237 Q C 2.118 178.137 176.000 0.033 0.000 0.970 237 Q CA 0.831 56.654 55.803 0.033 0.000 0.876 237 Q CB 0.082 28.851 28.738 0.051 0.000 0.935 237 Q HN 0.455 nan 8.270 nan 0.000 0.455 238 I N -0.057 120.529 120.570 0.027 0.000 2.406 238 I HA -0.164 4.006 4.170 0.000 0.000 0.249 238 I C 2.088 178.213 176.117 0.015 0.000 1.122 238 I CA 0.918 62.233 61.300 0.025 0.000 1.431 238 I CB -0.171 37.837 38.000 0.013 0.000 1.087 238 I HN 0.005 nan 8.210 nan 0.000 0.424 239 A N -0.933 121.891 122.820 0.007 0.000 2.132 239 A HA -0.040 4.280 4.320 0.000 0.000 0.213 239 A C 0.415 178.003 177.584 0.007 0.000 1.154 239 A CA 0.775 52.814 52.037 0.004 0.000 0.753 239 A CB 0.021 19.020 19.000 -0.003 0.000 0.826 239 A HN 0.359 nan 8.150 nan 0.000 0.469 240 D N -0.725 119.681 120.400 0.010 0.000 2.351 240 D HA 0.092 4.732 4.640 0.000 0.000 0.235 240 D C -0.679 175.629 176.300 0.014 0.000 1.331 240 D CA -0.390 53.616 54.000 0.011 0.000 0.959 240 D CB 0.353 41.158 40.800 0.009 0.000 1.432 240 D HN 0.159 nan 8.370 nan 0.000 0.544 241 R N 2.072 122.580 120.500 0.013 0.000 2.421 241 R HA 0.476 4.817 4.340 0.000 0.000 0.305 241 R C 0.221 176.524 176.300 0.005 0.000 1.039 241 R CA 0.111 56.219 56.100 0.013 0.000 1.003 241 R CB 0.410 30.718 30.300 0.012 0.000 0.959 241 R HN 0.439 nan 8.270 nan 0.000 0.427 242 G N 0.804 109.608 108.800 0.006 0.000 2.557 242 G HA2 0.032 3.992 3.960 0.000 0.000 0.302 242 G HA3 0.032 3.992 3.960 0.000 0.000 0.302 242 G C 0.619 175.493 174.900 -0.043 0.000 1.311 242 G CA -0.302 44.795 45.100 -0.005 0.000 1.030 242 G HN 0.599 nan 8.290 nan 0.000 0.509 243 T N -0.768 113.733 114.554 -0.088 0.000 2.962 243 T HA -0.002 4.349 4.350 0.000 0.000 0.270 243 T C 2.545 177.075 174.700 -0.283 0.000 1.088 243 T CA 2.074 64.048 62.100 -0.210 0.000 1.127 243 T CB -0.518 68.164 68.868 -0.310 0.000 0.883 243 T HN 0.637 nan 8.240 nan 0.000 0.493 244 A N 1.211 123.953 122.820 -0.131 0.000 1.883 244 A HA 0.126 4.446 4.320 0.000 0.000 0.217 244 A C 2.750 180.334 177.584 0.001 0.000 1.186 244 A CA 2.130 54.178 52.037 0.018 0.000 0.624 244 A CB -1.404 17.698 19.000 0.170 0.000 0.822 244 A HN 0.681 nan 8.150 nan 0.000 0.444 245 A N -0.565 122.258 122.820 0.004 0.000 1.969 245 A HA -0.138 4.182 4.320 0.000 0.000 0.218 245 A C 1.941 179.517 177.584 -0.014 0.000 1.169 245 A CA 1.595 53.645 52.037 0.021 0.000 0.635 245 A CB -0.430 18.588 19.000 0.030 0.000 0.810 245 A HN 0.672 nan 8.150 nan 0.000 0.445 246 E N -0.209 119.952 120.200 -0.066 0.000 2.028 246 E HA -0.157 4.193 4.350 0.000 0.000 0.190 246 E C 2.233 178.745 176.600 -0.146 0.000 0.984 246 E CA 1.063 57.406 56.400 -0.095 0.000 0.800 246 E CB -0.252 29.382 29.700 -0.110 0.000 0.758 246 E HN 0.636 nan 8.360 nan 0.000 0.448 247 R N 1.000 121.382 120.500 -0.197 0.000 2.189 247 R HA 0.056 4.396 4.340 0.000 0.000 0.223 247 R C 2.110 178.334 176.300 -0.126 0.000 1.092 247 R CA 0.971 56.937 56.100 -0.224 0.000 0.989 247 R CB -0.444 29.701 30.300 -0.258 0.000 0.876 247 R HN 0.054 nan 8.270 nan 0.000 0.457 248 A N 2.248 125.044 122.820 -0.039 0.000 1.855 248 A HA 0.021 4.341 4.320 0.000 0.000 0.215 248 A C 2.576 180.247 177.584 0.145 0.000 1.191 248 A CA 1.630 53.708 52.037 0.068 0.000 0.613 248 A CB -0.688 18.380 19.000 0.112 0.000 0.829 248 A HN 0.412 nan 8.150 nan 0.000 0.442 249 A N -0.938 121.922 122.820 0.067 0.000 1.940 249 A HA -0.039 4.281 4.320 0.000 0.000 0.219 249 A C 2.002 179.563 177.584 -0.038 0.000 1.176 249 A CA 1.750 53.823 52.037 0.059 0.000 0.631 249 A CB -0.458 18.551 19.000 0.015 0.000 0.814 249 A HN 0.397 nan 8.150 nan 0.000 0.446 250 L N -1.832 119.260 121.223 -0.218 0.000 2.240 250 L HA 0.034 4.375 4.340 0.000 0.000 0.211 250 L C 2.128 178.558 176.870 -0.734 0.000 1.106 250 L CA 1.234 55.724 54.840 -0.583 0.000 0.793 250 L CB -1.393 40.179 42.059 -0.812 0.000 0.927 250 L HN 0.546 nan 8.230 nan 0.000 0.446 251 F N -1.104 118.518 119.950 -0.546 0.000 2.095 251 F HA -0.285 4.242 4.527 0.000 0.000 0.298 251 F C 2.009 177.552 175.800 -0.429 0.000 1.104 251 F CA 1.817 59.502 58.000 -0.527 0.000 1.232 251 F CB -0.303 38.318 39.000 -0.631 0.000 0.987 251 F HN 0.061 nan 8.300 nan 0.000 0.475 252 W N 0.267 121.481 121.300 -0.142 0.000 2.523 252 W HA 0.063 4.724 4.660 0.000 0.000 0.278 252 W C 2.726 179.113 176.519 -0.220 0.000 1.236 252 W CA 0.725 57.963 57.345 -0.180 0.000 1.306 252 W CB -0.360 29.035 29.460 -0.108 0.000 1.101 252 W HN -0.123 nan 8.180 nan 0.000 0.577 253 R N -0.170 120.351 120.500 0.036 0.000 2.073 253 R HA -0.196 4.144 4.340 0.000 0.000 0.234 253 R C 1.864 178.268 176.300 0.172 0.000 1.134 253 R CA 2.140 58.289 56.100 0.081 0.000 0.952 253 R CB -0.826 29.515 30.300 0.068 0.000 0.850 253 R HN 0.082 nan 8.270 nan 0.000 0.433 254 W N 0.594 121.826 121.300 -0.114 0.000 2.402 254 W HA 0.003 4.663 4.660 0.000 0.000 0.286 254 W C 2.163 178.556 176.519 -0.210 0.000 1.221 254 W CA 1.129 58.380 57.345 -0.157 0.000 1.257 254 W CB -0.963 28.377 29.460 -0.201 0.000 1.120 254 W HN 0.155 nan 8.180 nan 0.000 0.551 255 T N 0.382 114.870 114.554 -0.110 0.000 2.735 255 T HA -0.086 4.264 4.350 0.000 0.000 0.256 255 T C 1.682 176.391 174.700 0.015 0.000 1.042 255 T CA 1.820 63.815 62.100 -0.174 0.000 1.147 255 T CB -0.213 68.374 68.868 -0.468 0.000 0.865 255 T HN 0.177 nan 8.240 nan 0.000 0.421 256 M N -0.966 118.689 119.600 0.091 0.000 2.306 256 M HA 0.547 5.027 4.480 0.000 0.000 0.292 256 M C 1.285 177.733 176.300 0.247 0.000 1.018 256 M CA 0.433 55.827 55.300 0.157 0.000 1.007 256 M CB 1.124 33.821 32.600 0.161 0.000 1.510 256 M HN 0.341 nan 8.290 nan 0.000 0.537 257 G N 2.096 111.025 108.800 0.215 0.000 2.213 257 G HA2 -0.249 3.711 3.960 0.000 0.000 0.236 257 G HA3 -0.249 3.711 3.960 0.000 0.000 0.236 257 G C -0.108 175.020 174.900 0.381 0.000 0.991 257 G CA 0.353 45.613 45.100 0.266 0.000 0.629 257 G HN 0.811 nan 8.290 nan 0.000 0.517 258 F N -0.188 119.808 119.950 0.077 0.000 2.789 258 F HA 0.793 5.320 4.527 0.000 0.000 0.319 258 F C -0.668 175.174 175.800 0.069 0.000 1.168 258 F CA -0.796 57.245 58.000 0.067 0.000 0.934 258 F CB 0.969 39.997 39.000 0.047 0.000 1.375 258 F HN 0.370 nan 8.300 nan 0.000 0.480 259 N N 0.969 119.655 118.700 -0.023 0.000 3.020 259 N HA 0.662 5.402 4.740 0.000 0.000 0.248 259 N C -1.994 173.519 175.510 0.006 0.000 1.480 259 N CA -0.783 52.193 53.050 -0.122 0.000 0.874 259 N CB 1.895 40.388 38.487 0.010 0.000 1.433 259 N HN 1.066 nan 8.380 nan 0.000 0.530 260 A N -0.014 122.789 122.820 -0.028 0.000 2.288 260 A HA 0.761 5.082 4.320 0.000 0.000 0.328 260 A C 0.262 177.894 177.584 0.079 0.000 1.123 260 A CA -0.347 51.734 52.037 0.074 0.000 0.861 260 A CB 0.672 19.678 19.000 0.011 0.000 1.272 260 A HN 0.788 nan 8.150 nan 0.000 0.490 261 T N -2.030 112.585 114.554 0.103 0.000 2.912 261 T HA 0.396 4.746 4.350 0.000 0.000 0.280 261 T C 0.996 175.747 174.700 0.086 0.000 0.989 261 T CA -0.056 62.095 62.100 0.084 0.000 0.995 261 T CB 0.656 69.573 68.868 0.083 0.000 1.077 261 T HN 0.493 nan 8.240 nan 0.000 0.531 262 M N 0.127 119.785 119.600 0.097 0.000 2.213 262 M HA -0.003 4.477 4.480 0.000 0.000 0.263 262 M C 2.124 178.549 176.300 0.207 0.000 1.062 262 M CA 1.641 57.025 55.300 0.141 0.000 1.105 262 M CB -0.773 31.902 32.600 0.126 0.000 1.385 262 M HN 0.883 nan 8.290 nan 0.000 0.417 263 E N -1.241 119.047 120.200 0.148 0.000 2.033 263 E HA -0.066 4.284 4.350 0.000 0.000 0.189 263 E C 1.989 178.679 176.600 0.150 0.000 0.979 263 E CA 0.956 57.448 56.400 0.154 0.000 0.802 263 E CB -0.498 29.247 29.700 0.076 0.000 0.763 263 E HN 0.593 nan 8.360 nan 0.000 0.449 264 G N 1.834 110.700 108.800 0.110 0.000 2.505 264 G HA2 -0.307 3.654 3.960 0.000 0.000 0.220 264 G HA3 -0.307 3.654 3.960 0.000 0.000 0.220 264 G C 1.534 176.527 174.900 0.155 0.000 1.145 264 G CA 1.011 46.177 45.100 0.111 0.000 0.761 264 G HN 0.348 nan 8.290 nan 0.000 0.571 265 I N 0.638 121.254 120.570 0.077 0.000 2.423 265 I HA -0.137 4.033 4.170 0.000 0.000 0.254 265 I C 2.222 178.165 176.117 -0.289 0.000 1.151 265 I CA 1.137 62.379 61.300 -0.098 0.000 1.421 265 I CB -0.413 37.349 38.000 -0.396 0.000 1.079 265 I HN 0.318 nan 8.210 nan 0.000 0.431 266 H N -0.669 118.369 119.070 -0.052 0.000 2.512 266 H HA 0.152 4.709 4.556 0.000 0.000 0.279 266 H C 2.218 177.536 175.328 -0.017 0.000 0.999 266 H CA 0.694 56.696 56.048 -0.076 0.000 1.283 266 H CB 0.029 29.750 29.762 -0.068 0.000 1.421 266 H HN 0.259 nan 8.280 nan 0.000 0.554 267 R N -0.345 120.215 120.500 0.099 0.000 2.073 267 R HA -0.126 4.215 4.340 0.000 0.000 0.229 267 R C 1.527 177.917 176.300 0.149 0.000 1.120 267 R CA 1.322 57.483 56.100 0.102 0.000 0.967 267 R CB -0.392 29.939 30.300 0.051 0.000 0.862 267 R HN 0.371 nan 8.270 nan 0.000 0.436 268 W N 1.264 122.606 121.300 0.071 0.000 2.317 268 W HA -0.256 4.404 4.660 0.000 0.000 0.318 268 W C 2.675 179.195 176.519 0.003 0.000 1.227 268 W CA 1.421 58.786 57.345 0.035 0.000 1.269 268 W CB -0.403 29.014 29.460 -0.072 0.000 1.155 268 W HN 0.202 nan 8.180 nan 0.000 0.484 269 A N -0.066 122.831 122.820 0.128 0.000 1.877 269 A HA -0.221 4.099 4.320 0.000 0.000 0.216 269 A C 1.945 179.530 177.584 0.001 0.000 1.186 269 A CA 1.781 53.803 52.037 -0.025 0.000 0.620 269 A CB -1.042 17.832 19.000 -0.210 0.000 0.822 269 A HN 0.397 nan 8.150 nan 0.000 0.443 270 I N -2.280 118.285 120.570 -0.009 0.000 2.394 270 I HA -0.212 3.958 4.170 0.000 0.000 0.251 270 I C 2.173 178.219 176.117 -0.119 0.000 1.136 270 I CA 1.154 62.400 61.300 -0.091 0.000 1.425 270 I CB -0.092 37.812 38.000 -0.162 0.000 1.079 270 I HN 0.620 nan 8.210 nan 0.000 0.425 271 W N 0.093 121.378 121.300 -0.025 0.000 2.444 271 W HA -0.186 4.474 4.660 0.000 0.000 0.308 271 W C 2.501 178.944 176.519 -0.127 0.000 1.183 271 W CA 0.753 58.049 57.345 -0.080 0.000 1.340 271 W CB -0.394 28.996 29.460 -0.117 0.000 1.138 271 W HN 0.091 nan 8.180 nan 0.000 0.510 272 M N 1.391 121.120 119.600 0.214 0.000 2.113 272 M HA -0.296 4.184 4.480 0.000 0.000 0.255 272 M C 1.989 178.321 176.300 0.052 0.000 1.073 272 M CA 2.706 58.081 55.300 0.126 0.000 1.091 272 M CB -0.974 31.752 32.600 0.209 0.000 1.309 272 M HN -0.003 nan 8.290 nan 0.000 0.407 273 A N -1.503 121.362 122.820 0.074 0.000 1.872 273 A HA -0.065 4.255 4.320 0.000 0.000 0.214 273 A C 2.252 179.868 177.584 0.052 0.000 1.187 273 A CA 1.688 53.771 52.037 0.078 0.000 0.614 273 A CB -1.309 17.729 19.000 0.064 0.000 0.826 273 A HN 0.412 nan 8.150 nan 0.000 0.442 274 V N 0.075 119.998 119.914 0.016 0.000 2.720 274 V HA -0.145 3.975 4.120 0.000 0.000 0.256 274 V C 2.191 178.308 176.094 0.038 0.000 1.082 274 V CA 1.608 63.916 62.300 0.013 0.000 1.101 274 V CB -0.425 31.337 31.823 -0.103 0.000 0.693 274 V HN 0.570 nan 8.190 nan 0.000 0.479 275 L N -1.226 119.962 121.223 -0.060 0.000 2.552 275 L HA -0.025 4.315 4.340 0.000 0.000 0.227 275 L C 2.193 179.071 176.870 0.014 0.000 1.146 275 L CA 0.218 54.934 54.840 -0.207 0.000 0.858 275 L CB -0.231 41.257 42.059 -0.952 0.000 0.969 275 L HN 0.192 nan 8.230 nan 0.000 0.451 276 V N -0.097 119.890 119.914 0.122 0.000 2.295 276 V HA -0.255 3.865 4.120 0.000 0.000 0.246 276 V C 2.497 178.718 176.094 0.211 0.000 1.049 276 V CA 2.503 64.949 62.300 0.244 0.000 1.024 276 V CB -0.708 31.232 31.823 0.194 0.000 0.648 276 V HN 0.660 nan 8.190 nan 0.000 0.447 277 T N -2.753 111.916 114.554 0.191 0.000 3.060 277 T HA 0.103 4.453 4.350 0.000 0.000 0.249 277 T C 1.599 176.498 174.700 0.333 0.000 1.079 277 T CA 0.458 62.686 62.100 0.213 0.000 1.013 277 T CB 0.258 69.242 68.868 0.193 0.000 0.975 277 T HN 0.238 nan 8.240 nan 0.000 0.518 278 L N 2.313 123.719 121.223 0.305 0.000 2.034 278 L HA 0.120 4.460 4.340 0.000 0.000 0.203 278 L C 2.542 179.626 176.870 0.358 0.000 1.074 278 L CA 1.913 56.957 54.840 0.340 0.000 0.748 278 L CB -1.145 41.006 42.059 0.153 0.000 0.905 278 L HN 0.191 nan 8.230 nan 0.000 0.439 279 T N -0.524 114.215 114.554 0.308 0.000 2.684 279 T HA -0.145 4.205 4.350 0.000 0.000 0.267 279 T C 1.741 176.601 174.700 0.266 0.000 1.036 279 T CA 1.320 63.631 62.100 0.352 0.000 1.148 279 T CB -1.252 67.916 68.868 0.499 0.000 0.863 279 T HN 0.550 nan 8.240 nan 0.000 0.436 280 G N 0.765 109.702 108.800 0.230 0.000 2.448 280 G HA2 0.022 3.982 3.960 0.000 0.000 0.219 280 G HA3 0.022 3.982 3.960 0.000 0.000 0.219 280 G C 1.614 176.545 174.900 0.051 0.000 1.127 280 G CA 0.826 46.007 45.100 0.134 0.000 0.766 280 G HN 0.598 nan 8.290 nan 0.000 0.552 281 G N 0.546 109.379 108.800 0.056 0.000 2.494 281 G HA2 0.021 3.981 3.960 0.000 0.000 0.216 281 G HA3 0.021 3.981 3.960 0.000 0.000 0.216 281 G C 1.679 176.453 174.900 -0.210 0.000 1.140 281 G CA 0.317 45.255 45.100 -0.271 0.000 0.801 281 G HN 0.429 nan 8.290 nan 0.000 0.536 282 I N 1.275 121.879 120.570 0.057 0.000 2.286 282 I HA -0.022 4.148 4.170 0.000 0.000 0.245 282 I C 3.040 179.015 176.117 -0.238 0.000 1.104 282 I CA 0.930 62.162 61.300 -0.113 0.000 1.397 282 I CB -0.294 37.445 38.000 -0.435 0.000 1.072 282 I HN 0.216 nan 8.210 nan 0.000 0.417 283 G N 1.392 110.093 108.800 -0.166 0.000 2.442 283 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 283 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 283 G C 1.559 176.474 174.900 0.024 0.000 1.141 283 G CA 0.556 45.655 45.100 -0.002 0.000 0.763 283 G HN 0.202 nan 8.290 nan 0.000 0.554 284 I N 0.490 121.058 120.570 -0.004 0.000 2.500 284 I HA 0.055 4.225 4.170 0.000 0.000 0.252 284 I C 2.532 178.687 176.117 0.064 0.000 1.142 284 I CA 0.386 61.703 61.300 0.029 0.000 1.451 284 I CB -0.867 37.075 38.000 -0.096 0.000 1.093 284 I HN 0.144 nan 8.210 nan 0.000 0.430 285 L N 0.453 121.663 121.223 -0.020 0.000 2.141 285 L HA -0.138 4.202 4.340 0.000 0.000 0.209 285 L C 2.334 179.250 176.870 0.077 0.000 1.094 285 L CA 1.429 56.262 54.840 -0.011 0.000 0.763 285 L CB -0.082 41.943 42.059 -0.057 0.000 0.908 285 L HN 0.206 nan 8.230 nan 0.000 0.437 286 L N -0.911 120.392 121.223 0.134 0.000 2.240 286 L HA -0.021 4.319 4.340 0.000 0.000 0.211 286 L C 1.191 178.217 176.870 0.261 0.000 1.106 286 L CA -0.015 54.952 54.840 0.212 0.000 0.793 286 L CB -0.191 42.068 42.059 0.332 0.000 0.927 286 L HN 0.040 nan 8.230 nan 0.000 0.446 287 S N 0.569 116.467 115.700 0.331 0.000 2.429 287 S HA 0.340 4.810 4.470 0.000 0.000 0.292 287 S C 1.052 175.666 174.600 0.025 0.000 1.183 287 S CA 0.623 58.966 58.200 0.238 0.000 1.088 287 S CB 0.398 63.688 63.200 0.151 0.000 1.018 287 S HN 0.583 nan 8.310 nan 0.000 0.511 288 G N 2.886 111.761 108.800 0.125 0.000 2.213 288 G HA2 -0.300 3.660 3.960 0.000 0.000 0.236 288 G HA3 -0.300 3.660 3.960 0.000 0.000 0.236 288 G C 0.862 175.806 174.900 0.072 0.000 0.991 288 G CA 0.583 45.793 45.100 0.185 0.000 0.629 288 G HN 0.820 nan 8.290 nan 0.000 0.517 289 T N -3.466 111.121 114.554 0.054 0.000 3.000 289 T HA 0.539 4.889 4.350 0.000 0.000 0.248 289 T C 1.707 176.416 174.700 0.016 0.000 1.034 289 T CA 1.578 63.697 62.100 0.032 0.000 1.060 289 T CB 0.764 69.657 68.868 0.042 0.000 0.983 289 T HN 0.703 nan 8.240 nan 0.000 0.482 290 V N -0.048 119.869 119.914 0.005 0.000 3.221 290 V HA 0.415 4.536 4.120 0.000 0.000 0.254 290 V C -0.329 175.723 176.094 -0.070 0.000 1.586 290 V CA -0.120 62.177 62.300 -0.004 0.000 1.074 290 V CB 1.660 33.505 31.823 0.036 0.000 0.912 290 V HN 0.313 nan 8.190 nan 0.000 0.426 291 V N 0.682 120.493 119.914 -0.172 0.000 2.531 291 V HA 0.481 4.601 4.120 0.000 0.000 0.301 291 V C 0.249 176.167 176.094 -0.293 0.000 1.034 291 V CA -0.278 61.789 62.300 -0.389 0.000 0.865 291 V CB 1.866 33.024 31.823 -1.108 0.000 0.995 291 V HN 0.197 nan 8.190 nan 0.000 0.424 292 D N 2.475 122.742 120.400 -0.221 0.000 2.366 292 D HA 0.099 4.740 4.640 0.000 0.000 0.205 292 D C 0.378 176.580 176.300 -0.163 0.000 1.022 292 D CA 0.773 54.685 54.000 -0.148 0.000 0.868 292 D CB 0.524 41.253 40.800 -0.118 0.000 0.953 292 D HN 0.533 nan 8.370 nan 0.000 0.514 293 N N -0.387 118.190 118.700 -0.205 0.000 2.616 293 N HA -0.028 4.712 4.740 0.000 0.000 0.281 293 N C -0.472 175.002 175.510 -0.059 0.000 1.145 293 N CA -0.307 52.702 53.050 -0.068 0.000 0.919 293 N CB 0.202 38.689 38.487 -0.000 0.000 1.509 293 N HN -0.139 nan 8.380 nan 0.000 0.537 294 W N 2.038 123.478 121.300 0.233 0.000 2.800 294 W HA 0.061 4.721 4.660 0.000 0.000 0.249 294 W C 1.728 178.456 176.519 0.349 0.000 1.294 294 W CA 0.131 57.656 57.345 0.300 0.000 1.402 294 W CB -0.064 29.558 29.460 0.269 0.000 1.126 294 W HN 0.679 nan 8.180 nan 0.000 0.652 295 Y N -0.063 120.405 120.300 0.279 0.000 2.184 295 Y HA -0.242 4.309 4.550 0.000 0.000 0.290 295 Y C 2.227 178.093 175.900 -0.058 0.000 1.129 295 Y CA 1.902 59.960 58.100 -0.069 0.000 1.144 295 Y CB -0.479 37.945 38.460 -0.060 0.000 0.995 295 Y HN -0.244 nan 8.280 nan 0.000 0.513 296 V N -0.455 119.419 119.914 -0.065 0.000 2.261 296 V HA -0.324 3.797 4.120 0.000 0.000 0.246 296 V C 2.037 178.033 176.094 -0.162 0.000 1.047 296 V CA 2.121 64.324 62.300 -0.161 0.000 1.015 296 V CB -1.109 30.689 31.823 -0.042 0.000 0.642 296 V HN 0.744 nan 8.190 nan 0.000 0.446 297 W N 1.378 122.558 121.300 -0.200 0.000 2.305 297 W HA -0.209 4.452 4.660 0.000 0.000 0.308 297 W C 2.257 178.712 176.519 -0.107 0.000 1.226 297 W CA 2.094 59.346 57.345 -0.154 0.000 1.253 297 W CB -0.631 28.704 29.460 -0.207 0.000 1.146 297 W HN 0.265 nan 8.180 nan 0.000 0.507 298 G N -0.528 108.358 108.800 0.143 0.000 2.443 298 G HA2 -0.249 3.712 3.960 0.000 0.000 0.219 298 G HA3 -0.249 3.712 3.960 0.000 0.000 0.219 298 G C 1.409 176.034 174.900 -0.458 0.000 1.131 298 G CA 0.874 45.989 45.100 0.025 0.000 0.775 298 G HN 0.276 nan 8.290 nan 0.000 0.547 299 Q N 0.907 120.384 119.800 -0.539 0.000 2.083 299 Q HA -0.037 4.304 4.340 0.000 0.000 0.198 299 Q C 0.708 176.339 176.000 -0.615 0.000 0.969 299 Q CA 0.964 56.432 55.803 -0.557 0.000 0.838 299 Q CB -0.103 28.324 28.738 -0.518 0.000 0.900 299 Q HN 0.741 nan 8.270 nan 0.000 0.436 300 N N -0.422 117.914 118.700 -0.607 0.000 2.757 300 N HA 0.030 4.771 4.740 0.000 0.000 0.296 300 N C -1.300 173.840 175.510 -0.616 0.000 1.874 300 N CA -0.293 52.438 53.050 -0.533 0.000 0.885 300 N CB -0.580 37.709 38.487 -0.330 0.000 1.242 300 N HN 0.059 nan 8.380 nan 0.000 0.488 301 H N 1.045 119.762 119.070 -0.588 0.000 3.283 301 H HA 0.254 4.810 4.556 0.000 0.000 0.203 301 H C 1.317 176.184 175.328 -0.768 0.000 0.731 301 H CA 1.758 57.209 56.048 -0.995 0.000 1.361 301 H CB -0.543 28.806 29.762 -0.687 0.000 1.504 301 H HN 0.821 nan 8.280 nan 0.000 0.497 302 G N 0.000 108.286 108.800 -0.857 0.000 5.446 302 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 302 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 302 G CA 0.000 44.936 45.100 -0.273 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925