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 2vyu_1_A DATA FIRST_RESID 1 DATA SEQUENCE NTTGGRFVDK DNRKYYVKDD HKAIYWHKID GKTYYFGDIG EMVVGWQYLE DATA SEQUENCE IPGTGYRDNL FDNQPVNEIG LQEKWYYFGQ DGALLEQTDK QVLEAKTSEN DATA SEQUENCE TGKVYGEQYP LSAEKRTYYF DNNYAVKTGW IYEDGNWYYL NKLGNFGDDS DATA SEQUENCE YNPLPIGEVA KGWTQDFXXX XXXXXXXXAP WYYLDASGKM LTDWQKVNGK DATA SEQUENCE WYYFGSSGSM ATGWKYVRGK WYYLDNKNGD MKTGWQYLGN KWYYLRSSGA DATA SEQUENCE MVTGWYQDGL TWYYLNAGNG DMKTGWFQVN GKWYYAYSSG ALAVNTTVDG DATA SEQUENCE YSVNYNGEWV Q 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.583 175.510 0.122 0.000 1.280 1 N CA 0.000 53.106 53.050 0.094 0.000 0.885 1 N CB 0.000 38.545 38.487 0.096 0.000 1.341 2 T N 0.569 115.208 114.554 0.140 0.000 2.799 2 T HA 0.519 4.876 4.350 0.010 0.000 0.286 2 T C -0.348 174.428 174.700 0.128 0.000 0.973 2 T CA 0.300 62.500 62.100 0.166 0.000 1.035 2 T CB 1.844 70.798 68.868 0.144 0.000 0.932 2 T HN 0.198 nan 8.240 nan 0.000 0.469 3 T N 0.548 115.206 114.554 0.174 0.000 2.731 3 T HA 0.573 4.929 4.350 0.010 0.000 0.300 3 T C 0.865 175.661 174.700 0.161 0.000 1.283 3 T CA 0.613 62.814 62.100 0.168 0.000 1.005 3 T CB 0.928 69.863 68.868 0.111 0.000 1.420 3 T HN 0.976 nan 8.240 nan 0.000 0.503 4 G N -0.208 108.658 108.800 0.110 0.000 2.184 4 G HA2 -0.062 3.904 3.960 0.010 0.000 0.264 4 G HA3 -0.062 3.904 3.960 0.010 0.000 0.264 4 G C 0.625 175.510 174.900 -0.025 0.000 0.975 4 G CA 0.648 45.769 45.100 0.035 0.000 0.642 4 G HN 1.185 nan 8.290 nan 0.000 0.536 5 G N -1.208 107.591 108.800 -0.001 0.000 2.887 5 G HA2 0.800 4.766 3.960 0.010 0.000 0.277 5 G HA3 0.800 4.766 3.960 0.010 0.000 0.277 5 G C -0.475 174.118 174.900 -0.511 0.000 1.346 5 G CA -0.243 44.627 45.100 -0.383 0.000 1.058 5 G HN 0.715 nan 8.290 nan 0.000 0.535 6 R N -0.984 118.981 120.500 -0.893 0.000 2.561 6 R HA 0.368 4.715 4.340 0.010 0.000 0.266 6 R C -1.384 174.590 176.300 -0.543 0.000 1.091 6 R CA -0.727 55.085 56.100 -0.480 0.000 0.927 6 R CB 1.245 31.422 30.300 -0.205 0.000 1.240 6 R HN 0.334 nan 8.270 nan 0.000 0.449 7 F N 2.572 122.413 119.950 -0.182 0.000 2.563 7 F HA 0.200 4.733 4.527 0.010 0.000 0.363 7 F C 0.323 176.065 175.800 -0.097 0.000 1.123 7 F CA 0.601 58.552 58.000 -0.082 0.000 1.307 7 F CB 0.921 39.908 39.000 -0.022 0.000 1.115 7 F HN 0.050 nan 8.300 nan 0.000 0.592 8 V N 2.857 122.837 119.914 0.110 0.000 2.841 8 V HA 0.264 4.390 4.120 0.010 0.000 0.310 8 V C -0.756 175.436 176.094 0.162 0.000 1.090 8 V CA -1.159 61.195 62.300 0.090 0.000 0.930 8 V CB 2.195 34.030 31.823 0.020 0.000 1.014 8 V HN 0.552 nan 8.190 nan 0.000 0.425 9 D N 4.053 124.533 120.400 0.133 0.000 2.198 9 D HA 0.559 5.205 4.640 0.010 0.000 0.245 9 D C -0.409 175.999 176.300 0.180 0.000 1.079 9 D CA -0.158 53.943 54.000 0.167 0.000 0.854 9 D CB 2.156 43.041 40.800 0.142 0.000 1.148 9 D HN 0.526 nan 8.370 nan 0.000 0.456 10 K N 2.031 122.585 120.400 0.256 0.000 2.600 10 K HA 0.040 4.366 4.320 0.010 0.000 0.262 10 K C -1.357 175.412 176.600 0.283 0.000 0.935 10 K CA -0.491 55.929 56.287 0.221 0.000 0.866 10 K CB 1.334 33.922 32.500 0.148 0.000 1.354 10 K HN 0.222 nan 8.250 nan 0.000 0.419 11 D N 3.645 124.140 120.400 0.158 0.000 2.686 11 D HA -0.205 4.441 4.640 0.010 0.000 0.235 11 D C -0.598 175.781 176.300 0.131 0.000 1.160 11 D CA 1.320 55.401 54.000 0.135 0.000 0.645 11 D CB -0.705 40.184 40.800 0.148 0.000 1.039 11 D HN 0.858 nan 8.370 nan 0.000 0.423 12 N N -0.990 117.773 118.700 0.105 0.000 2.708 12 N HA -0.228 4.518 4.740 0.010 0.000 0.251 12 N C 0.003 175.551 175.510 0.064 0.000 1.123 12 N CA 1.232 54.321 53.050 0.065 0.000 0.739 12 N CB -0.255 38.248 38.487 0.028 0.000 1.113 12 N HN 0.526 nan 8.380 nan 0.000 0.561 13 R N 0.188 120.751 120.500 0.105 0.000 2.869 13 R HA 0.520 4.866 4.340 0.010 0.000 0.263 13 R C -0.089 176.193 176.300 -0.032 0.000 1.066 13 R CA -0.796 55.299 56.100 -0.008 0.000 0.960 13 R CB 1.386 31.532 30.300 -0.257 0.000 1.221 13 R HN 0.016 nan 8.270 nan 0.000 0.474 14 K N 0.886 121.174 120.400 -0.187 0.000 2.323 14 K HA 0.459 4.785 4.320 0.010 0.000 0.259 14 K C -1.523 174.878 176.600 -0.331 0.000 0.947 14 K CA -0.226 55.932 56.287 -0.215 0.000 0.819 14 K CB 0.797 32.994 32.500 -0.505 0.000 1.109 14 K HN 0.399 nan 8.250 nan 0.000 0.429 15 Y N 1.816 122.163 120.300 0.078 0.000 2.633 15 Y HA 0.432 4.988 4.550 0.010 0.000 0.339 15 Y C -1.179 174.629 175.900 -0.152 0.000 1.045 15 Y CA -0.941 57.152 58.100 -0.011 0.000 1.098 15 Y CB 1.399 39.803 38.460 -0.093 0.000 1.296 15 Y HN 0.480 nan 8.280 nan 0.000 0.494 16 Y N 1.215 121.231 120.300 -0.473 0.000 2.447 16 Y HA 0.661 5.217 4.550 0.011 0.000 0.325 16 Y C -1.528 174.080 175.900 -0.486 0.000 0.976 16 Y CA -1.053 56.574 58.100 -0.789 0.000 1.280 16 Y CB 0.656 38.261 38.460 -1.425 0.000 1.104 16 Y HN 0.374 nan 8.280 nan 0.000 0.486 17 V N 6.596 126.112 119.914 -0.663 0.000 2.472 17 V HA 0.447 4.574 4.120 0.010 0.000 0.290 17 V C -0.564 175.244 176.094 -0.477 0.000 1.037 17 V CA -0.910 61.139 62.300 -0.418 0.000 0.908 17 V CB 1.594 33.239 31.823 -0.297 0.000 0.985 17 V HN 0.655 nan 8.190 nan 0.000 0.454 18 K N 3.214 123.457 120.400 -0.261 0.000 2.578 18 K HA 0.333 4.660 4.320 0.010 0.000 0.250 18 K C -0.853 175.600 176.600 -0.245 0.000 0.955 18 K CA -0.491 55.637 56.287 -0.265 0.000 0.825 18 K CB 1.027 33.386 32.500 -0.236 0.000 1.151 18 K HN 0.740 nan 8.250 nan 0.000 0.432 19 D N 3.966 124.233 120.400 -0.221 0.000 2.723 19 D HA -0.187 4.459 4.640 0.010 0.000 0.236 19 D C -0.751 175.324 176.300 -0.376 0.000 1.138 19 D CA 1.523 55.398 54.000 -0.210 0.000 0.676 19 D CB -0.709 40.021 40.800 -0.116 0.000 1.069 19 D HN 0.945 nan 8.370 nan 0.000 0.430 20 D N -0.875 119.305 120.400 -0.367 0.000 2.945 20 D HA -0.201 4.446 4.640 0.010 0.000 0.225 20 D C -0.317 175.613 176.300 -0.617 0.000 1.158 20 D CA 1.075 54.802 54.000 -0.455 0.000 0.805 20 D CB -0.875 39.653 40.800 -0.453 0.000 1.098 20 D HN 0.591 nan 8.370 nan 0.000 0.426 21 H N 0.190 119.178 119.070 -0.137 0.000 2.609 21 H HA 0.325 4.887 4.556 0.010 0.000 0.344 21 H C 0.449 175.801 175.328 0.040 0.000 1.040 21 H CA -0.383 55.631 56.048 -0.057 0.000 1.216 21 H CB 1.246 30.959 29.762 -0.083 0.000 1.529 21 H HN -0.112 nan 8.280 nan 0.000 0.519 22 K N 1.724 122.193 120.400 0.116 0.000 2.339 22 K HA 0.454 4.780 4.320 0.010 0.000 0.286 22 K C 0.335 176.928 176.600 -0.012 0.000 1.050 22 K CA -0.468 55.821 56.287 0.003 0.000 0.956 22 K CB 1.220 33.688 32.500 -0.053 0.000 0.990 22 K HN 0.583 nan 8.250 nan 0.000 0.475 23 A N 3.926 126.536 122.820 -0.351 0.000 2.425 23 A HA 0.411 4.737 4.320 0.010 0.000 0.242 23 A C 0.252 177.518 177.584 -0.530 0.000 1.077 23 A CA -0.285 51.193 52.037 -0.932 0.000 0.781 23 A CB -0.129 17.856 19.000 -1.692 0.000 1.020 23 A HN 0.843 nan 8.150 nan 0.000 0.494 24 I N -3.006 117.420 120.570 -0.239 0.000 2.969 24 I HA 0.754 4.930 4.170 0.010 0.000 0.307 24 I C -0.074 176.010 176.117 -0.055 0.000 1.149 24 I CA -1.147 60.041 61.300 -0.187 0.000 1.008 24 I CB 1.043 38.905 38.000 -0.229 0.000 1.232 24 I HN 0.884 nan 8.210 nan 0.000 0.435 25 Y N 0.355 120.457 120.300 -0.329 0.000 2.896 25 Y HA -0.312 4.244 4.550 0.011 0.000 0.464 25 Y C -0.351 175.328 175.900 -0.367 0.000 1.198 25 Y CA 1.150 58.883 58.100 -0.612 0.000 2.486 25 Y CB -1.062 37.282 38.460 -0.194 0.000 1.234 25 Y HN 0.644 nan 8.280 nan 0.000 0.634 26 W N 2.528 123.919 121.300 0.152 0.000 2.238 26 W HA 0.443 5.111 4.660 0.015 0.000 0.321 26 W C 0.046 176.486 176.519 -0.132 0.000 1.293 26 W CA 0.309 57.734 57.345 0.134 0.000 1.204 26 W CB 0.319 29.858 29.460 0.131 0.000 1.167 26 W HN 0.109 nan 8.180 nan 0.000 0.553 27 H N 1.934 121.274 119.070 0.450 0.000 2.974 27 H HA 0.278 4.840 4.556 0.011 0.000 0.366 27 H C -0.760 174.760 175.328 0.319 0.000 1.155 27 H CA -1.063 55.156 56.048 0.284 0.000 1.186 27 H CB 2.159 32.037 29.762 0.194 0.000 1.799 27 H HN 0.247 nan 8.280 nan 0.000 0.541 28 K N 3.566 124.156 120.400 0.316 0.000 2.367 28 K HA 0.468 4.794 4.320 0.010 0.000 0.263 28 K C -0.431 176.307 176.600 0.229 0.000 1.000 28 K CA -0.422 56.021 56.287 0.260 0.000 0.891 28 K CB 1.533 34.127 32.500 0.157 0.000 1.117 28 K HN 0.402 nan 8.250 nan 0.000 0.443 29 I N 2.380 123.134 120.570 0.307 0.000 2.411 29 I HA 0.043 4.219 4.170 0.010 0.000 0.284 29 I C -0.232 176.039 176.117 0.257 0.000 1.012 29 I CA -0.584 60.840 61.300 0.207 0.000 1.119 29 I CB 1.371 39.388 38.000 0.029 0.000 1.261 29 I HN 0.649 nan 8.210 nan 0.000 0.448 30 D N 5.654 126.156 120.400 0.169 0.000 2.735 30 D HA -0.195 4.451 4.640 0.010 0.000 0.235 30 D C 1.088 177.466 176.300 0.130 0.000 1.175 30 D CA 1.688 55.774 54.000 0.145 0.000 0.683 30 D CB -0.640 40.253 40.800 0.156 0.000 1.008 30 D HN 1.116 nan 8.370 nan 0.000 0.416 31 G N -0.111 108.753 108.800 0.106 0.000 2.179 31 G HA2 -0.324 3.642 3.960 0.010 0.000 0.260 31 G HA3 -0.324 3.642 3.960 0.010 0.000 0.260 31 G C 0.332 175.255 174.900 0.038 0.000 0.977 31 G CA 0.730 45.867 45.100 0.062 0.000 0.641 31 G HN 0.651 nan 8.290 nan 0.000 0.533 32 K N -0.176 120.278 120.400 0.090 0.000 2.435 32 K HA 0.652 4.979 4.320 0.010 0.000 0.251 32 K C -0.905 175.680 176.600 -0.025 0.000 0.954 32 K CA -0.662 55.603 56.287 -0.037 0.000 0.820 32 K CB 1.984 34.434 32.500 -0.083 0.000 1.292 32 K HN 0.043 nan 8.250 nan 0.000 0.436 33 T N 1.728 116.148 114.554 -0.222 0.000 2.797 33 T HA 0.507 4.863 4.350 0.010 0.000 0.279 33 T C -1.196 173.420 174.700 -0.139 0.000 0.991 33 T CA -0.501 61.594 62.100 -0.009 0.000 0.979 33 T CB 0.248 69.158 68.868 0.069 0.000 0.943 33 T HN 0.290 nan 8.240 nan 0.000 0.444 34 Y N 0.909 121.383 120.300 0.291 0.000 2.602 34 Y HA 0.639 5.196 4.550 0.011 0.000 0.342 34 Y C -0.798 175.063 175.900 -0.065 0.000 1.029 34 Y CA -1.523 56.619 58.100 0.070 0.000 1.080 34 Y CB 1.508 39.850 38.460 -0.197 0.000 1.284 34 Y HN 0.654 nan 8.280 nan 0.000 0.485 35 Y N 0.923 120.862 120.300 -0.601 0.000 2.373 35 Y HA 0.465 5.022 4.550 0.011 0.000 0.336 35 Y C -1.288 174.067 175.900 -0.908 0.000 0.979 35 Y CA -1.519 56.090 58.100 -0.818 0.000 1.080 35 Y CB 0.751 38.466 38.460 -1.241 0.000 1.190 35 Y HN 0.573 nan 8.280 nan 0.000 0.446 36 F N 3.774 123.272 119.950 -0.754 0.000 2.654 36 F HA 0.438 4.971 4.527 0.010 0.000 0.303 36 F C 1.363 176.718 175.800 -0.742 0.000 1.099 36 F CA 0.179 57.836 58.000 -0.572 0.000 1.270 36 F CB 0.292 39.071 39.000 -0.368 0.000 1.024 36 F HN 0.851 nan 8.300 nan 0.000 0.548 37 G N 1.794 109.857 108.800 -1.228 0.000 2.601 37 G HA2 -0.386 3.580 3.960 0.010 0.000 0.261 37 G HA3 -0.386 3.580 3.960 0.010 0.000 0.261 37 G C 0.561 174.805 174.900 -1.093 0.000 1.289 37 G CA 0.447 45.011 45.100 -0.892 0.000 0.920 37 G HN 0.382 nan 8.290 nan 0.000 0.571 38 D N -0.418 119.590 120.400 -0.654 0.000 2.348 38 D HA 0.077 4.723 4.640 0.010 0.000 0.211 38 D C 1.997 178.148 176.300 -0.248 0.000 0.998 38 D CA 1.552 55.245 54.000 -0.512 0.000 0.873 38 D CB -0.118 40.611 40.800 -0.119 0.000 0.925 38 D HN 1.244 nan 8.370 nan 0.000 0.524 39 I N -5.824 114.642 120.570 -0.174 0.000 4.310 39 I HA 0.615 4.792 4.170 0.010 0.000 0.328 39 I C 1.155 177.293 176.117 0.036 0.000 1.406 39 I CA -0.019 61.254 61.300 -0.046 0.000 1.174 39 I CB 1.021 39.029 38.000 0.013 0.000 1.279 39 I HN 0.043 nan 8.210 nan 0.000 0.471 40 G N 1.309 110.101 108.800 -0.013 0.000 2.278 40 G HA2 -0.223 3.743 3.960 0.010 0.000 0.210 40 G HA3 -0.223 3.743 3.960 0.010 0.000 0.210 40 G C -0.028 174.949 174.900 0.129 0.000 1.000 40 G CA -0.152 45.024 45.100 0.128 0.000 0.635 40 G HN 0.520 nan 8.290 nan 0.000 0.495 41 E N 1.295 121.477 120.200 -0.029 0.000 2.406 41 E HA 0.303 4.659 4.350 0.010 0.000 0.258 41 E C 0.823 177.342 176.600 -0.135 0.000 1.043 41 E CA -0.064 56.213 56.400 -0.205 0.000 0.929 41 E CB 0.483 30.097 29.700 -0.143 0.000 0.969 41 E HN 0.493 nan 8.360 nan 0.000 0.462 42 M N 4.717 124.244 119.600 -0.122 0.000 2.246 42 M HA 0.039 4.526 4.480 0.010 0.000 0.350 42 M C -0.309 175.852 176.300 -0.232 0.000 1.406 42 M CA -0.390 54.774 55.300 -0.227 0.000 1.089 42 M CB 0.364 32.889 32.600 -0.125 0.000 1.782 42 M HN 0.341 nan 8.290 nan 0.000 0.457 43 V N 4.849 124.535 119.914 -0.380 0.000 2.863 43 V HA 0.862 4.988 4.120 0.010 0.000 0.307 43 V C -0.454 175.415 176.094 -0.374 0.000 1.061 43 V CA -0.623 61.451 62.300 -0.376 0.000 1.024 43 V CB 1.312 32.818 31.823 -0.529 0.000 1.049 43 V HN 0.807 nan 8.190 nan 0.000 0.471 44 V N -0.160 119.604 119.914 -0.249 0.000 3.087 44 V HA 1.041 5.167 4.120 0.010 0.000 0.306 44 V C 0.345 176.329 176.094 -0.182 0.000 1.187 44 V CA 0.157 62.351 62.300 -0.176 0.000 0.999 44 V CB 0.774 32.528 31.823 -0.115 0.000 1.049 44 V HN 2.588 nan 8.190 nan 0.000 0.431 45 G N 1.721 110.301 108.800 -0.368 0.000 2.553 45 G HA2 -0.260 3.707 3.960 0.010 0.000 0.242 45 G HA3 -0.260 3.707 3.960 0.010 0.000 0.242 45 G C -0.554 174.151 174.900 -0.324 0.000 1.277 45 G CA 0.171 44.929 45.100 -0.569 0.000 0.910 45 G HN 1.553 nan 8.290 nan 0.000 0.576 46 W N 1.487 122.869 121.300 0.135 0.000 2.251 46 W HA 0.551 5.215 4.660 0.008 0.000 0.327 46 W C 0.650 177.431 176.519 0.436 0.000 1.361 46 W CA 0.029 57.584 57.345 0.350 0.000 1.234 46 W CB 0.689 30.275 29.460 0.210 0.000 1.212 46 W HN 0.449 nan 8.180 nan 0.000 0.557 47 Q N 3.363 123.732 119.800 0.949 0.000 2.315 47 Q HA 0.134 4.480 4.340 0.010 0.000 0.273 47 Q C -1.761 174.523 176.000 0.472 0.000 1.053 47 Q CA -1.181 54.980 55.803 0.596 0.000 0.817 47 Q CB 2.226 31.148 28.738 0.306 0.000 1.326 47 Q HN 0.490 nan 8.270 nan 0.000 0.423 48 Y N 3.673 123.814 120.300 -0.264 0.000 2.434 48 Y HA 0.550 5.106 4.550 0.010 0.000 0.341 48 Y C -1.246 174.509 175.900 -0.241 0.000 0.965 48 Y CA -0.348 57.304 58.100 -0.746 0.000 1.205 48 Y CB 0.314 37.973 38.460 -1.335 0.000 1.121 48 Y HN 0.542 nan 8.280 nan 0.000 0.507 49 L N 3.562 124.634 121.223 -0.252 0.000 2.303 49 L HA 0.526 4.872 4.340 0.010 0.000 0.256 49 L C -0.403 176.448 176.870 -0.032 0.000 1.034 49 L CA -1.443 53.291 54.840 -0.176 0.000 0.832 49 L CB 2.027 43.901 42.059 -0.308 0.000 1.403 49 L HN 0.385 nan 8.230 nan 0.000 0.419 50 E N 0.879 121.126 120.200 0.079 0.000 2.392 50 E HA 0.222 4.578 4.350 0.010 0.000 0.264 50 E C -0.859 175.916 176.600 0.292 0.000 1.024 50 E CA -0.453 56.027 56.400 0.134 0.000 0.903 50 E CB 0.878 30.665 29.700 0.146 0.000 0.963 50 E HN 0.197 nan 8.360 nan 0.000 0.432 51 I N 4.904 125.571 120.570 0.162 0.000 2.752 51 I HA 0.002 4.178 4.170 0.010 0.000 0.287 51 I C -1.676 174.370 176.117 -0.117 0.000 1.188 51 I CA -0.972 60.377 61.300 0.082 0.000 1.427 51 I CB -0.117 37.921 38.000 0.064 0.000 1.365 51 I HN 0.405 nan 8.210 nan 0.000 0.585 52 P HA 0.337 nan 4.420 nan 0.000 0.280 52 P C 0.453 177.524 177.300 -0.382 0.000 1.272 52 P CA -0.203 62.402 63.100 -0.825 0.000 0.819 52 P CB 1.575 32.147 31.700 -1.879 0.000 1.122 53 G N -0.189 108.450 108.800 -0.268 0.000 2.254 53 G HA2 -0.301 3.665 3.960 0.010 0.000 0.225 53 G HA3 -0.301 3.665 3.960 0.010 0.000 0.225 53 G C 1.096 175.941 174.900 -0.092 0.000 1.003 53 G CA 0.702 45.711 45.100 -0.151 0.000 0.622 53 G HN 0.729 nan 8.290 nan 0.000 0.507 54 T N -1.717 112.803 114.554 -0.057 0.000 2.867 54 T HA 0.362 4.718 4.350 0.010 0.000 0.268 54 T C 2.668 177.273 174.700 -0.158 0.000 1.057 54 T CA 2.575 64.663 62.100 -0.021 0.000 1.136 54 T CB -0.097 68.866 68.868 0.158 0.000 0.874 54 T HN 2.367 nan 8.240 nan 0.000 0.466 55 G N -0.124 108.583 108.800 -0.155 0.000 2.307 55 G HA2 -0.238 3.729 3.960 0.010 0.000 0.210 55 G HA3 -0.238 3.729 3.960 0.010 0.000 0.210 55 G C 0.766 175.510 174.900 -0.260 0.000 1.005 55 G CA 0.139 45.091 45.100 -0.246 0.000 0.634 55 G HN 0.539 nan 8.290 nan 0.000 0.496 56 Y N 0.847 121.125 120.300 -0.037 0.000 2.497 56 Y HA 0.230 4.785 4.550 0.009 0.000 0.292 56 Y C 2.305 178.143 175.900 -0.104 0.000 1.137 56 Y CA 1.278 59.343 58.100 -0.059 0.000 1.285 56 Y CB 0.293 38.716 38.460 -0.062 0.000 0.991 56 Y HN 0.079 nan 8.280 nan 0.000 0.556 57 R N 0.674 121.206 120.500 0.053 0.000 2.661 57 R HA 0.235 4.581 4.340 0.010 0.000 0.429 57 R C -1.489 174.917 176.300 0.176 0.000 1.044 57 R CA -0.060 56.046 56.100 0.010 0.000 1.065 57 R CB 0.154 30.500 30.300 0.076 0.000 1.377 57 R HN 0.291 nan 8.270 nan 0.000 0.600 58 D N -0.742 119.682 120.400 0.039 0.000 2.732 58 D HA 0.251 4.897 4.640 0.010 0.000 0.229 58 D C -0.330 175.872 176.300 -0.164 0.000 1.152 58 D CA -0.691 53.288 54.000 -0.035 0.000 0.854 58 D CB 0.984 41.767 40.800 -0.027 0.000 1.590 58 D HN -0.162 nan 8.370 nan 0.000 0.468 59 N N -0.187 118.275 118.700 -0.397 0.000 2.710 59 N HA -0.178 4.568 4.740 0.010 0.000 0.249 59 N C -1.255 174.220 175.510 -0.057 0.000 1.059 59 N CA 0.636 53.539 53.050 -0.245 0.000 0.720 59 N CB -0.849 37.638 38.487 0.000 0.000 0.983 59 N HN 0.388 nan 8.380 nan 0.000 0.544 60 L N -0.490 120.630 121.223 -0.172 0.000 2.334 60 L HA 0.667 5.013 4.340 0.010 0.000 0.272 60 L C 0.083 176.918 176.870 -0.057 0.000 1.020 60 L CA -0.741 54.132 54.840 0.055 0.000 0.812 60 L CB 0.918 43.048 42.059 0.119 0.000 1.264 60 L HN -0.090 nan 8.230 nan 0.000 0.439 61 F N -0.786 119.239 119.950 0.126 0.000 2.593 61 F HA 0.209 4.742 4.527 0.011 0.000 0.320 61 F C 0.791 176.602 175.800 0.018 0.000 1.060 61 F CA -0.791 57.241 58.000 0.054 0.000 0.940 61 F CB 1.313 40.313 39.000 -0.001 0.000 1.268 61 F HN 0.592 nan 8.300 nan 0.000 0.475 62 D N -1.014 119.493 120.400 0.179 0.000 2.354 62 D HA -0.186 4.460 4.640 0.010 0.000 0.216 62 D C 0.588 176.928 176.300 0.067 0.000 0.970 62 D CA 0.919 54.979 54.000 0.101 0.000 0.905 62 D CB -0.576 40.272 40.800 0.080 0.000 0.903 62 D HN 0.420 nan 8.370 nan 0.000 0.508 63 N N 0.302 119.006 118.700 0.006 0.000 2.455 63 N HA 0.012 4.758 4.740 0.010 0.000 0.258 63 N C -0.712 174.746 175.510 -0.086 0.000 1.158 63 N CA -0.244 52.713 53.050 -0.156 0.000 0.893 63 N CB 0.078 38.146 38.487 -0.699 0.000 1.173 63 N HN 0.297 nan 8.380 nan 0.000 0.503 64 Q N -0.078 119.731 119.800 0.014 0.000 2.462 64 Q HA 0.497 4.843 4.340 0.010 0.000 0.285 64 Q C -2.868 173.164 176.000 0.053 0.000 1.035 64 Q CA -1.665 54.159 55.803 0.036 0.000 0.799 64 Q CB 2.029 30.817 28.738 0.083 0.000 1.452 64 Q HN 0.176 nan 8.270 nan 0.000 0.404 65 P HA 0.161 nan 4.420 nan 0.000 0.276 65 P C -1.303 176.036 177.300 0.065 0.000 1.230 65 P CA -0.290 62.840 63.100 0.049 0.000 0.776 65 P CB 0.655 32.377 31.700 0.038 0.000 0.888 66 V N 3.565 123.520 119.914 0.069 0.000 2.357 66 V HA 0.199 4.325 4.120 0.010 0.000 0.284 66 V C 0.534 176.657 176.094 0.048 0.000 1.018 66 V CA -0.832 61.508 62.300 0.066 0.000 0.841 66 V CB 0.848 32.726 31.823 0.091 0.000 0.991 66 V HN 0.558 nan 8.190 nan 0.000 0.437 67 N N 3.319 122.060 118.700 0.069 0.000 2.357 67 N HA -0.044 4.702 4.740 0.010 0.000 0.257 67 N C 1.137 176.636 175.510 -0.018 0.000 1.250 67 N CA 0.185 53.269 53.050 0.057 0.000 0.862 67 N CB 0.606 39.196 38.487 0.172 0.000 1.066 67 N HN 0.695 nan 8.380 nan 0.000 0.468 68 E N 1.883 122.064 120.200 -0.031 0.000 2.463 68 E HA -0.142 4.215 4.350 0.010 0.000 0.201 68 E C 0.401 176.950 176.600 -0.085 0.000 1.045 68 E CA 0.049 56.423 56.400 -0.044 0.000 0.872 68 E CB -0.020 29.662 29.700 -0.031 0.000 0.797 68 E HN 0.564 nan 8.360 nan 0.000 0.538 69 I N 1.164 121.642 120.570 -0.153 0.000 2.845 69 I HA -0.025 4.152 4.170 0.010 0.000 0.296 69 I C 0.504 176.532 176.117 -0.148 0.000 1.216 69 I CA 0.419 61.593 61.300 -0.210 0.000 1.438 69 I CB 0.739 38.478 38.000 -0.434 0.000 1.342 69 I HN -0.109 nan 8.210 nan 0.000 0.577 70 G N 8.346 117.077 108.800 -0.116 0.000 2.504 70 G HA2 0.485 4.451 3.960 0.010 0.000 0.326 70 G HA3 0.485 4.451 3.960 0.010 0.000 0.326 70 G C -0.420 174.432 174.900 -0.080 0.000 1.073 70 G CA -0.674 44.378 45.100 -0.079 0.000 1.030 70 G HN 0.649 nan 8.290 nan 0.000 0.448 71 L N 1.185 122.368 121.223 -0.066 0.000 2.436 71 L HA 0.248 4.594 4.340 0.010 0.000 0.265 71 L C 0.958 177.805 176.870 -0.039 0.000 1.168 71 L CA -0.822 53.991 54.840 -0.045 0.000 0.815 71 L CB 0.833 42.889 42.059 -0.005 0.000 1.109 71 L HN 0.380 nan 8.230 nan 0.000 0.462 72 Q N 1.361 121.142 119.800 -0.032 0.000 2.428 72 Q HA 0.058 4.405 4.340 0.010 0.000 0.276 72 Q C -0.938 175.023 176.000 -0.064 0.000 1.059 72 Q CA 0.858 56.638 55.803 -0.039 0.000 0.923 72 Q CB 0.581 29.309 28.738 -0.016 0.000 1.283 72 Q HN 0.419 nan 8.270 nan 0.000 0.447 73 E N 1.515 121.627 120.200 -0.147 0.000 2.277 73 E HA 0.604 4.961 4.350 0.010 0.000 0.266 73 E C -0.945 175.433 176.600 -0.370 0.000 0.901 73 E CA -0.871 55.304 56.400 -0.376 0.000 0.782 73 E CB 2.065 31.258 29.700 -0.845 0.000 1.228 73 E HN 0.334 nan 8.360 nan 0.000 0.424 74 K N 0.738 120.915 120.400 -0.372 0.000 2.548 74 K HA 0.348 4.675 4.320 0.010 0.000 0.282 74 K C -1.467 175.011 176.600 -0.203 0.000 1.006 74 K CA -0.898 55.279 56.287 -0.183 0.000 0.892 74 K CB 1.486 33.880 32.500 -0.177 0.000 1.499 74 K HN 0.367 nan 8.250 nan 0.000 0.433 75 W N 0.930 122.243 121.300 0.022 0.000 2.316 75 W HA 0.372 5.037 4.660 0.008 0.000 0.321 75 W C -0.437 176.041 176.519 -0.067 0.000 1.203 75 W CA 0.166 57.607 57.345 0.160 0.000 1.214 75 W CB 0.532 30.065 29.460 0.122 0.000 1.169 75 W HN 0.358 nan 8.180 nan 0.000 0.561 76 Y N 1.299 122.072 120.300 0.788 0.000 2.562 76 Y HA 0.348 4.903 4.550 0.010 0.000 0.345 76 Y C -1.163 175.015 175.900 0.464 0.000 1.045 76 Y CA -1.581 56.847 58.100 0.548 0.000 1.028 76 Y CB 1.546 40.225 38.460 0.364 0.000 1.297 76 Y HN 0.275 nan 8.280 nan 0.000 0.463 77 Y N 2.101 122.449 120.300 0.080 0.000 2.364 77 Y HA 0.675 5.231 4.550 0.010 0.000 0.340 77 Y C -1.812 173.866 175.900 -0.370 0.000 0.975 77 Y CA -1.664 56.263 58.100 -0.288 0.000 1.089 77 Y CB 0.771 38.807 38.460 -0.708 0.000 1.192 77 Y HN 0.464 nan 8.280 nan 0.000 0.454 78 F N 3.194 122.707 119.950 -0.728 0.000 2.492 78 F HA 0.656 5.191 4.527 0.012 0.000 0.327 78 F C 0.891 176.289 175.800 -0.670 0.000 1.079 78 F CA -0.777 56.921 58.000 -0.502 0.000 0.967 78 F CB 1.558 40.360 39.000 -0.331 0.000 1.169 78 F HN 0.641 nan 8.300 nan 0.000 0.472 79 G N 0.743 109.423 108.800 -0.200 0.000 2.651 79 G HA2 0.112 4.078 3.960 0.010 0.000 0.260 79 G HA3 0.112 4.078 3.960 0.010 0.000 0.260 79 G C 0.464 175.297 174.900 -0.112 0.000 1.216 79 G CA -0.359 44.656 45.100 -0.141 0.000 0.913 79 G HN 0.561 nan 8.290 nan 0.000 0.535 80 Q N -0.105 119.657 119.800 -0.063 0.000 2.439 80 Q HA -0.089 4.257 4.340 0.010 0.000 0.211 80 Q C 1.629 177.643 176.000 0.022 0.000 0.978 80 Q CA 1.265 57.043 55.803 -0.042 0.000 0.897 80 Q CB 0.074 28.795 28.738 -0.029 0.000 0.956 80 Q HN 0.802 nan 8.270 nan 0.000 0.483 81 D N -2.122 118.281 120.400 0.006 0.000 2.339 81 D HA 0.091 4.737 4.640 0.010 0.000 0.217 81 D C 1.104 177.417 176.300 0.022 0.000 1.050 81 D CA 0.641 54.647 54.000 0.010 0.000 0.856 81 D CB 0.016 40.806 40.800 -0.016 0.000 0.922 81 D HN 0.186 nan 8.370 nan 0.000 0.518 82 G N -0.146 108.665 108.800 0.018 0.000 2.176 82 G HA2 -0.199 3.767 3.960 0.010 0.000 0.253 82 G HA3 -0.199 3.767 3.960 0.010 0.000 0.253 82 G C 0.492 175.397 174.900 0.009 0.000 0.979 82 G CA 0.130 45.262 45.100 0.053 0.000 0.641 82 G HN 0.854 nan 8.290 nan 0.000 0.530 83 A N 0.418 123.142 122.820 -0.161 0.000 2.354 83 A HA 0.698 5.024 4.320 0.010 0.000 0.281 83 A C 0.562 177.992 177.584 -0.257 0.000 1.174 83 A CA -0.032 51.758 52.037 -0.411 0.000 0.828 83 A CB 0.639 19.433 19.000 -0.344 0.000 1.099 83 A HN 1.560 nan 8.150 nan 0.000 0.516 84 L N 2.782 123.814 121.223 -0.318 0.000 2.525 84 L HA 0.148 4.494 4.340 0.010 0.000 0.278 84 L C 0.041 176.651 176.870 -0.433 0.000 1.218 84 L CA 0.108 54.620 54.840 -0.546 0.000 0.878 84 L CB 0.321 42.116 42.059 -0.440 0.000 1.127 84 L HN 0.632 nan 8.230 nan 0.000 0.492 85 L N 5.305 126.280 121.223 -0.413 0.000 2.342 85 L HA 0.251 4.597 4.340 0.010 0.000 0.285 85 L C 0.147 176.755 176.870 -0.437 0.000 1.095 85 L CA 0.473 55.112 54.840 -0.334 0.000 0.843 85 L CB 0.141 42.063 42.059 -0.228 0.000 1.201 85 L HN 0.703 nan 8.230 nan 0.000 0.445 86 E N 3.899 123.780 120.200 -0.532 0.000 2.232 86 E HA 0.085 4.441 4.350 0.010 0.000 0.296 86 E C -0.599 175.753 176.600 -0.414 0.000 1.372 86 E CA -0.228 55.656 56.400 -0.860 0.000 1.527 86 E CB 0.167 29.252 29.700 -1.025 0.000 1.424 86 E HN 0.510 nan 8.360 nan 0.000 0.485 87 Q N 0.957 120.560 119.800 -0.328 0.000 2.241 87 Q HA 0.138 4.485 4.340 0.010 0.000 0.254 87 Q C 0.416 176.413 176.000 -0.006 0.000 0.917 87 Q CA -0.168 55.455 55.803 -0.300 0.000 0.919 87 Q CB 1.170 29.447 28.738 -0.770 0.000 1.237 87 Q HN 0.252 nan 8.270 nan 0.000 0.434 88 T N -0.275 114.329 114.554 0.084 0.000 3.084 88 T HA 0.261 4.617 4.350 0.010 0.000 0.270 88 T C 0.093 174.894 174.700 0.167 0.000 1.008 88 T CA 0.300 62.498 62.100 0.164 0.000 0.900 88 T CB 0.278 69.222 68.868 0.127 0.000 1.084 88 T HN 0.588 nan 8.240 nan 0.000 0.538 89 D N 1.780 122.273 120.400 0.156 0.000 3.000 89 D HA 0.286 4.932 4.640 0.010 0.000 0.190 89 D C -0.153 176.299 176.300 0.253 0.000 1.503 89 D CA 0.267 54.375 54.000 0.180 0.000 1.496 89 D CB 0.730 41.588 40.800 0.097 0.000 1.163 89 D HN 0.486 nan 8.370 nan 0.000 0.231 90 K N -0.934 119.550 120.400 0.141 0.000 2.555 90 K HA 0.675 5.002 4.320 0.010 0.000 0.279 90 K C -1.680 174.945 176.600 0.041 0.000 0.986 90 K CA -0.959 55.383 56.287 0.092 0.000 0.880 90 K CB 2.146 34.557 32.500 -0.148 0.000 1.474 90 K HN 0.093 nan 8.250 nan 0.000 0.433 91 Q N 0.696 120.550 119.800 0.090 0.000 2.386 91 Q HA 0.346 4.692 4.340 0.010 0.000 0.274 91 Q C -2.049 173.974 176.000 0.039 0.000 1.011 91 Q CA -0.752 55.070 55.803 0.031 0.000 0.867 91 Q CB 2.689 31.429 28.738 0.004 0.000 1.409 91 Q HN 0.522 nan 8.270 nan 0.000 0.395 92 V N 5.160 125.056 119.914 -0.029 0.000 2.389 92 V HA 0.484 4.610 4.120 0.010 0.000 0.264 92 V C -0.245 175.840 176.094 -0.016 0.000 1.049 92 V CA -0.036 62.257 62.300 -0.011 0.000 0.932 92 V CB 0.096 31.894 31.823 -0.042 0.000 1.011 92 V HN 0.663 nan 8.190 nan 0.000 0.475 93 L N 3.791 125.072 121.223 0.097 0.000 2.359 93 L HA 0.609 4.955 4.340 0.010 0.000 0.256 93 L C 0.028 177.012 176.870 0.190 0.000 1.026 93 L CA -0.956 53.883 54.840 -0.003 0.000 0.828 93 L CB 2.215 44.145 42.059 -0.215 0.000 1.406 93 L HN 0.605 nan 8.230 nan 0.000 0.413 94 E N 1.736 122.038 120.200 0.170 0.000 2.360 94 E HA 0.265 4.621 4.350 0.010 0.000 0.269 94 E C -0.347 176.424 176.600 0.286 0.000 1.022 94 E CA -0.463 56.066 56.400 0.214 0.000 0.887 94 E CB 1.559 31.366 29.700 0.179 0.000 0.990 94 E HN 0.565 nan 8.360 nan 0.000 0.426 95 A N 4.840 127.765 122.820 0.175 0.000 2.580 95 A HA -0.062 4.264 4.320 0.010 0.000 0.244 95 A C 0.300 177.834 177.584 -0.083 0.000 1.045 95 A CA 0.212 52.296 52.037 0.079 0.000 0.761 95 A CB -0.159 18.845 19.000 0.008 0.000 0.962 95 A HN 0.615 nan 8.150 nan 0.000 0.512 96 K N 2.060 122.228 120.400 -0.387 0.000 2.436 96 K HA 0.233 4.559 4.320 0.010 0.000 0.282 96 K C 0.630 177.040 176.600 -0.317 0.000 1.044 96 K CA 0.817 56.725 56.287 -0.631 0.000 1.028 96 K CB 0.185 31.936 32.500 -1.248 0.000 0.919 96 K HN 0.905 nan 8.250 nan 0.000 0.474 97 T N -2.093 112.365 114.554 -0.160 0.000 2.831 97 T HA 0.159 4.516 4.350 0.010 0.000 0.287 97 T C 1.297 175.985 174.700 -0.019 0.000 1.070 97 T CA -0.532 61.524 62.100 -0.074 0.000 1.010 97 T CB 1.405 70.262 68.868 -0.019 0.000 1.264 97 T HN 0.387 nan 8.240 nan 0.000 0.532 98 S N -0.067 115.637 115.700 0.006 0.000 2.402 98 S HA -0.107 4.369 4.470 0.010 0.000 0.229 98 S C 1.405 176.040 174.600 0.059 0.000 1.021 98 S CA 1.151 59.374 58.200 0.039 0.000 0.974 98 S CB -0.727 62.493 63.200 0.034 0.000 0.800 98 S HN 0.756 nan 8.310 nan 0.000 0.484 99 E N 2.519 122.751 120.200 0.053 0.000 2.158 99 E HA 0.015 4.371 4.350 0.010 0.000 0.191 99 E C 1.200 177.852 176.600 0.087 0.000 0.982 99 E CA 1.033 57.471 56.400 0.064 0.000 0.823 99 E CB -0.264 29.469 29.700 0.056 0.000 0.766 99 E HN 0.925 nan 8.360 nan 0.000 0.468 100 N N -0.047 118.718 118.700 0.108 0.000 2.273 100 N HA -0.004 4.742 4.740 0.010 0.000 0.231 100 N C -0.825 174.826 175.510 0.235 0.000 1.134 100 N CA -0.099 53.048 53.050 0.163 0.000 0.856 100 N CB 0.102 38.710 38.487 0.202 0.000 1.068 100 N HN -0.034 nan 8.380 nan 0.000 0.510 101 T N -5.088 109.591 114.554 0.209 0.000 2.887 101 T HA 0.630 4.986 4.350 0.010 0.000 0.288 101 T C 0.894 175.744 174.700 0.252 0.000 1.021 101 T CA -0.326 61.964 62.100 0.316 0.000 1.000 101 T CB 1.494 70.579 68.868 0.360 0.000 1.034 101 T HN 0.333 nan 8.240 nan 0.000 0.467 102 G N 1.561 110.524 108.800 0.272 0.000 2.168 102 G HA2 -0.241 3.725 3.960 0.010 0.000 0.257 102 G HA3 -0.241 3.725 3.960 0.010 0.000 0.257 102 G C 0.247 175.192 174.900 0.074 0.000 0.997 102 G CA 0.309 45.502 45.100 0.154 0.000 0.708 102 G HN 0.828 nan 8.290 nan 0.000 0.520 103 K N -0.353 120.084 120.400 0.061 0.000 2.118 103 K HA 0.645 4.971 4.320 0.010 0.000 0.240 103 K C 0.779 177.355 176.600 -0.040 0.000 1.035 103 K CA 0.252 56.544 56.287 0.008 0.000 0.899 103 K CB 1.557 34.056 32.500 -0.001 0.000 1.085 103 K HN 0.897 nan 8.250 nan 0.000 0.498 104 V N -2.053 117.828 119.914 -0.055 0.000 3.130 104 V HA 0.327 4.453 4.120 0.010 0.000 0.310 104 V C -0.688 175.378 176.094 -0.047 0.000 1.158 104 V CA -1.309 60.952 62.300 -0.064 0.000 1.029 104 V CB 1.268 33.054 31.823 -0.062 0.000 1.057 104 V HN 0.685 nan 8.190 nan 0.000 0.436 105 Y N 2.164 122.372 120.300 -0.152 0.000 2.810 105 Y HA 0.429 4.985 4.550 0.010 0.000 0.332 105 Y C 1.356 177.186 175.900 -0.117 0.000 1.243 105 Y CA 2.060 60.078 58.100 -0.136 0.000 1.537 105 Y CB 0.478 38.865 38.460 -0.122 0.000 1.265 105 Y HN 1.662 nan 8.280 nan 0.000 0.572 106 G N 3.679 112.140 108.800 -0.566 0.000 2.238 106 G HA2 -0.205 3.761 3.960 0.010 0.000 0.217 106 G HA3 -0.205 3.761 3.960 0.010 0.000 0.217 106 G C -0.043 174.725 174.900 -0.220 0.000 0.996 106 G CA 0.010 44.886 45.100 -0.374 0.000 0.632 106 G HN 0.596 nan 8.290 nan 0.000 0.503 107 E N 0.954 121.039 120.200 -0.191 0.000 2.283 107 E HA 0.503 4.859 4.350 0.010 0.000 0.267 107 E C 0.025 176.539 176.600 -0.143 0.000 1.045 107 E CA -0.837 55.489 56.400 -0.122 0.000 0.884 107 E CB 0.685 30.335 29.700 -0.082 0.000 1.106 107 E HN 0.189 nan 8.360 nan 0.000 0.408 108 Q N 0.783 120.542 119.800 -0.068 0.000 2.454 108 Q HA 0.072 4.418 4.340 0.010 0.000 0.247 108 Q C -0.607 175.389 176.000 -0.007 0.000 1.028 108 Q CA 0.292 56.090 55.803 -0.009 0.000 0.910 108 Q CB 0.018 28.784 28.738 0.047 0.000 1.276 108 Q HN 0.429 nan 8.270 nan 0.000 0.489 109 Y N 1.442 121.729 120.300 -0.022 0.000 2.712 109 Y HA -0.090 4.466 4.550 0.010 0.000 0.333 109 Y C -0.977 174.929 175.900 0.010 0.000 1.225 109 Y CA -0.558 57.540 58.100 -0.004 0.000 1.499 109 Y CB -0.600 37.859 38.460 -0.002 0.000 1.288 109 Y HN 0.582 nan 8.280 nan 0.000 0.575 110 P HA -0.152 nan 4.420 nan 0.000 0.207 110 P C -0.813 176.549 177.300 0.105 0.000 0.938 110 P CA 0.843 64.007 63.100 0.107 0.000 0.948 110 P CB 0.294 32.063 31.700 0.115 0.000 0.643 111 L N -2.594 118.691 121.223 0.104 0.000 4.057 111 L HA 0.091 4.437 4.340 0.010 0.000 0.264 111 L C -1.127 175.787 176.870 0.073 0.000 1.024 111 L CA -0.201 54.685 54.840 0.075 0.000 1.268 111 L CB 0.314 42.407 42.059 0.056 0.000 2.019 111 L HN 0.026 nan 8.230 nan 0.000 0.637 112 S N 2.482 118.221 115.700 0.066 0.000 2.643 112 S HA 0.219 4.696 4.470 0.010 0.000 0.310 112 S C 1.086 175.716 174.600 0.050 0.000 1.253 112 S CA 0.764 59.000 58.200 0.060 0.000 1.047 112 S CB 1.077 64.300 63.200 0.038 0.000 0.767 112 S HN 0.814 nan 8.310 nan 0.000 0.498 113 A N 2.272 125.125 122.820 0.056 0.000 1.988 113 A HA 0.544 4.870 4.320 0.010 0.000 0.201 113 A C 0.475 178.076 177.584 0.028 0.000 1.410 113 A CA 0.362 52.424 52.037 0.041 0.000 0.832 113 A CB 0.237 19.267 19.000 0.050 0.000 0.981 113 A HN 0.856 nan 8.150 nan 0.000 0.492 114 E N -0.905 119.317 120.200 0.037 0.000 4.048 114 E HA 0.035 4.391 4.350 0.010 0.000 0.340 114 E C -1.883 174.741 176.600 0.040 0.000 1.146 114 E CA -0.355 56.058 56.400 0.023 0.000 1.086 114 E CB -0.026 29.677 29.700 0.004 0.000 1.051 114 E HN 0.093 nan 8.360 nan 0.000 0.538 115 K N 3.143 123.560 120.400 0.028 0.000 2.249 115 K HA 0.485 4.812 4.320 0.010 0.000 0.280 115 K C -0.315 176.295 176.600 0.016 0.000 1.033 115 K CA -0.012 56.298 56.287 0.040 0.000 0.946 115 K CB 0.856 33.365 32.500 0.016 0.000 1.005 115 K HN 0.339 nan 8.250 nan 0.000 0.469 116 R N 1.138 121.667 120.500 0.049 0.000 2.799 116 R HA 0.432 4.778 4.340 0.010 0.000 0.270 116 R C -0.773 175.463 176.300 -0.106 0.000 1.010 116 R CA -0.964 55.090 56.100 -0.077 0.000 0.916 116 R CB 1.670 31.858 30.300 -0.187 0.000 1.228 116 R HN 0.455 nan 8.270 nan 0.000 0.469 117 T N 1.978 116.361 114.554 -0.286 0.000 2.743 117 T HA 0.403 4.759 4.350 0.010 0.000 0.293 117 T C -1.014 173.335 174.700 -0.586 0.000 0.945 117 T CA 0.012 61.906 62.100 -0.343 0.000 1.030 117 T CB 0.054 68.692 68.868 -0.384 0.000 0.912 117 T HN 0.218 nan 8.240 nan 0.000 0.483 118 Y N 1.851 121.954 120.300 -0.328 0.000 2.429 118 Y HA 0.515 5.070 4.550 0.009 0.000 0.342 118 Y C -0.373 175.246 175.900 -0.468 0.000 1.004 118 Y CA -1.152 56.750 58.100 -0.329 0.000 1.075 118 Y CB 1.202 39.565 38.460 -0.163 0.000 1.214 118 Y HN 0.563 nan 8.280 nan 0.000 0.455 119 Y N 2.075 122.322 120.300 -0.088 0.000 2.387 119 Y HA 0.583 5.139 4.550 0.011 0.000 0.330 119 Y C -0.797 175.008 175.900 -0.158 0.000 1.133 119 Y CA -1.043 57.054 58.100 -0.004 0.000 1.152 119 Y CB 1.001 39.434 38.460 -0.045 0.000 1.215 119 Y HN 0.373 nan 8.280 nan 0.000 0.466 120 F N 0.632 120.697 119.950 0.193 0.000 2.579 120 F HA 0.364 4.895 4.527 0.007 0.000 0.324 120 F C -0.139 175.728 175.800 0.111 0.000 1.058 120 F CA -1.285 56.803 58.000 0.147 0.000 0.944 120 F CB 1.336 40.418 39.000 0.137 0.000 1.245 120 F HN 0.519 nan 8.300 nan 0.000 0.477 121 D N -0.846 119.701 120.400 0.246 0.000 2.466 121 D HA 0.191 4.837 4.640 0.010 0.000 0.262 121 D C -0.038 176.310 176.300 0.080 0.000 1.177 121 D CA -0.526 53.549 54.000 0.125 0.000 1.035 121 D CB 0.305 41.141 40.800 0.059 0.000 1.105 121 D HN 0.414 nan 8.370 nan 0.000 0.551 122 N N -1.137 117.561 118.700 -0.003 0.000 2.609 122 N HA -0.004 4.742 4.740 0.010 0.000 0.190 122 N C -0.115 175.203 175.510 -0.320 0.000 1.157 122 N CA 0.270 53.266 53.050 -0.091 0.000 0.918 122 N CB -0.130 38.319 38.487 -0.064 0.000 0.978 122 N HN 0.281 nan 8.380 nan 0.000 0.448 123 N N -0.140 118.366 118.700 -0.324 0.000 2.351 123 N HA 0.104 4.851 4.740 0.010 0.000 0.254 123 N C -0.649 174.588 175.510 -0.456 0.000 1.241 123 N CA -0.082 52.621 53.050 -0.579 0.000 0.883 123 N CB 0.343 38.681 38.487 -0.248 0.000 1.202 123 N HN 0.259 nan 8.380 nan 0.000 0.512 124 Y N -1.439 118.954 120.300 0.155 0.000 4.798 124 Y HA -0.318 4.241 4.550 0.015 0.000 0.237 124 Y C 0.548 176.682 175.900 0.390 0.000 1.017 124 Y CA 0.173 58.407 58.100 0.224 0.000 2.010 124 Y CB -2.054 36.480 38.460 0.124 0.000 1.582 124 Y HN 0.161 nan 8.280 nan 0.000 0.621 125 A N 0.267 123.264 122.820 0.294 0.000 2.303 125 A HA 0.683 5.010 4.320 0.010 0.000 0.317 125 A C 0.175 177.780 177.584 0.035 0.000 1.149 125 A CA -0.423 51.558 52.037 -0.092 0.000 0.822 125 A CB 0.804 19.653 19.000 -0.252 0.000 1.131 125 A HN 0.172 nan 8.150 nan 0.000 0.493 126 V N 2.668 122.529 119.914 -0.088 0.000 2.540 126 V HA 0.003 4.129 4.120 0.010 0.000 0.297 126 V C 0.937 176.974 176.094 -0.096 0.000 1.024 126 V CA 0.380 62.544 62.300 -0.227 0.000 1.105 126 V CB 0.386 32.145 31.823 -0.108 0.000 0.938 126 V HN 0.915 nan 8.190 nan 0.000 0.482 127 K N 3.658 124.001 120.400 -0.095 0.000 2.295 127 K HA 0.386 4.712 4.320 0.010 0.000 0.270 127 K C 0.229 176.793 176.600 -0.061 0.000 1.011 127 K CA -0.210 56.062 56.287 -0.026 0.000 0.953 127 K CB 0.752 33.273 32.500 0.035 0.000 0.956 127 K HN 0.952 nan 8.250 nan 0.000 0.477 128 T N -0.162 114.347 114.554 -0.074 0.000 2.887 128 T HA 0.784 5.140 4.350 0.010 0.000 0.292 128 T C 0.305 174.890 174.700 -0.191 0.000 1.087 128 T CA -0.182 61.821 62.100 -0.162 0.000 1.009 128 T CB 1.612 70.401 68.868 -0.132 0.000 1.203 128 T HN 0.914 nan 8.240 nan 0.000 0.518 129 G N -0.248 108.313 108.800 -0.398 0.000 2.587 129 G HA2 -0.087 3.879 3.960 0.010 0.000 0.212 129 G HA3 -0.087 3.879 3.960 0.010 0.000 0.212 129 G C -1.029 173.706 174.900 -0.275 0.000 1.327 129 G CA -0.531 44.365 45.100 -0.341 0.000 0.898 129 G HN 0.942 nan 8.290 nan 0.000 0.551 130 W N 0.405 121.772 121.300 0.111 0.000 2.218 130 W HA 0.614 5.278 4.660 0.006 0.000 0.326 130 W C 1.022 177.728 176.519 0.312 0.000 1.276 130 W CA 0.369 57.859 57.345 0.242 0.000 1.210 130 W CB 0.687 30.227 29.460 0.132 0.000 1.143 130 W HN 0.628 nan 8.180 nan 0.000 0.563 131 I N 0.492 121.450 120.570 0.647 0.000 2.752 131 I HA 0.414 4.590 4.170 0.010 0.000 0.295 131 I C -1.949 174.242 176.117 0.123 0.000 1.219 131 I CA -1.519 59.936 61.300 0.260 0.000 1.030 131 I CB 2.064 39.974 38.000 -0.150 0.000 1.259 131 I HN 0.330 nan 8.210 nan 0.000 0.423 132 Y N 4.275 124.291 120.300 -0.473 0.000 2.342 132 Y HA 0.587 5.145 4.550 0.012 0.000 0.338 132 Y C -0.727 174.956 175.900 -0.360 0.000 0.965 132 Y CA -0.121 57.529 58.100 -0.750 0.000 1.159 132 Y CB 1.036 38.755 38.460 -1.235 0.000 1.157 132 Y HN 0.548 nan 8.280 nan 0.000 0.486 133 E N 4.767 124.658 120.200 -0.515 0.000 2.275 133 E HA 0.195 4.551 4.350 0.010 0.000 0.270 133 E C -0.941 175.445 176.600 -0.358 0.000 0.882 133 E CA -0.533 55.632 56.400 -0.393 0.000 0.758 133 E CB 1.567 31.026 29.700 -0.401 0.000 1.195 133 E HN 0.713 nan 8.360 nan 0.000 0.419 134 D N 1.883 122.103 120.400 -0.300 0.000 2.686 134 D HA -0.207 4.439 4.640 0.010 0.000 0.235 134 D C 0.838 176.972 176.300 -0.276 0.000 1.160 134 D CA 1.612 55.486 54.000 -0.211 0.000 0.645 134 D CB -1.092 39.642 40.800 -0.110 0.000 1.039 134 D HN 0.969 nan 8.370 nan 0.000 0.423 135 G N -0.457 108.019 108.800 -0.541 0.000 2.148 135 G HA2 -0.320 3.646 3.960 0.010 0.000 0.254 135 G HA3 -0.320 3.646 3.960 0.010 0.000 0.254 135 G C 0.120 174.724 174.900 -0.493 0.000 0.981 135 G CA 0.368 45.188 45.100 -0.466 0.000 0.670 135 G HN 0.532 nan 8.290 nan 0.000 0.528 136 N N -1.277 117.002 118.700 -0.702 0.000 2.284 136 N HA 0.503 5.249 4.740 0.010 0.000 0.289 136 N C -1.163 174.162 175.510 -0.308 0.000 1.179 136 N CA -0.574 52.269 53.050 -0.346 0.000 0.774 136 N CB 1.243 39.564 38.487 -0.277 0.000 1.548 136 N HN 0.176 nan 8.380 nan 0.000 0.473 137 W N 1.074 122.343 121.300 -0.051 0.000 2.390 137 W HA 0.416 5.076 4.660 0.000 0.000 0.312 137 W C -0.483 176.034 176.519 -0.005 0.000 1.123 137 W CA -0.266 57.169 57.345 0.150 0.000 1.202 137 W CB 0.633 30.156 29.460 0.105 0.000 1.251 137 W HN 0.368 nan 8.180 nan 0.000 0.511 138 Y N 2.082 122.653 120.300 0.452 0.000 2.499 138 Y HA 0.311 4.866 4.550 0.008 0.000 0.347 138 Y C -0.910 175.087 175.900 0.162 0.000 0.987 138 Y CA -1.628 56.598 58.100 0.209 0.000 1.044 138 Y CB 1.289 39.737 38.460 -0.020 0.000 1.245 138 Y HN 0.247 nan 8.280 nan 0.000 0.461 139 Y N 3.559 123.742 120.300 -0.195 0.000 2.356 139 Y HA 0.558 5.113 4.550 0.008 0.000 0.334 139 Y C -1.271 174.403 175.900 -0.376 0.000 0.958 139 Y CA -1.313 56.383 58.100 -0.674 0.000 1.196 139 Y CB 0.551 38.293 38.460 -1.197 0.000 1.137 139 Y HN 0.537 nan 8.280 nan 0.000 0.485 140 L N 6.722 127.515 121.223 -0.717 0.000 2.261 140 L HA 0.287 4.633 4.340 0.010 0.000 0.289 140 L C -0.003 176.387 176.870 -0.800 0.000 1.059 140 L CA -0.695 53.815 54.840 -0.550 0.000 0.816 140 L CB 0.266 42.125 42.059 -0.333 0.000 1.191 140 L HN 0.644 nan 8.230 nan 0.000 0.431 141 N N 3.339 121.683 118.700 -0.594 0.000 2.219 141 N HA -0.084 4.662 4.740 0.010 0.000 0.263 141 N C 0.610 175.925 175.510 -0.324 0.000 1.269 141 N CA 0.538 53.316 53.050 -0.454 0.000 0.831 141 N CB 0.974 39.329 38.487 -0.220 0.000 1.059 141 N HN 0.566 nan 8.380 nan 0.000 0.475 142 K N 1.190 121.447 120.400 -0.238 0.000 2.348 142 K HA 0.252 4.579 4.320 0.010 0.000 0.194 142 K C 0.267 176.868 176.600 0.002 0.000 1.052 142 K CA 0.448 56.679 56.287 -0.095 0.000 1.004 142 K CB 0.480 32.952 32.500 -0.046 0.000 0.873 142 K HN 0.363 nan 8.250 nan 0.000 0.523 143 L N -0.045 121.181 121.223 0.006 0.000 2.319 143 L HA 0.461 4.807 4.340 0.010 0.000 0.267 143 L C 0.558 177.426 176.870 -0.003 0.000 1.011 143 L CA -1.087 53.776 54.840 0.038 0.000 0.818 143 L CB 1.741 43.813 42.059 0.022 0.000 1.316 143 L HN 0.018 nan 8.230 nan 0.000 0.432 144 G N 0.221 109.041 108.800 0.033 0.000 2.606 144 G HA2 0.387 4.353 3.960 0.010 0.000 0.262 144 G HA3 0.387 4.353 3.960 0.010 0.000 0.262 144 G C -0.707 174.080 174.900 -0.189 0.000 1.394 144 G CA -0.562 44.435 45.100 -0.172 0.000 1.044 144 G HN 0.555 nan 8.290 nan 0.000 0.553 145 N N -1.140 117.327 118.700 -0.389 0.000 2.402 145 N HA 0.617 5.363 4.740 0.010 0.000 0.294 145 N C -0.154 175.116 175.510 -0.399 0.000 1.203 145 N CA -0.337 52.364 53.050 -0.582 0.000 0.838 145 N CB 1.339 39.145 38.487 -1.136 0.000 1.306 145 N HN 0.499 nan 8.380 nan 0.000 0.510 146 F N -1.173 118.818 119.950 0.068 0.000 2.183 146 F HA -0.211 4.323 4.527 0.011 0.000 0.318 146 F C 1.068 176.966 175.800 0.164 0.000 0.129 146 F CA 0.551 58.605 58.000 0.090 0.000 0.912 146 F CB -1.121 37.918 39.000 0.066 0.000 4.135 146 F HN 0.542 nan 8.300 nan 0.000 0.137 147 G N -0.796 108.226 108.800 0.370 0.000 2.714 147 G HA2 0.544 4.510 3.960 0.010 0.000 0.292 147 G HA3 0.544 4.510 3.960 0.010 0.000 0.292 147 G C -0.536 174.482 174.900 0.197 0.000 1.308 147 G CA 0.083 45.317 45.100 0.224 0.000 0.964 147 G HN 1.121 nan 8.290 nan 0.000 0.484 148 D N -0.055 120.399 120.400 0.090 0.000 1.960 148 D HA -0.424 4.222 4.640 0.010 0.000 0.615 148 D C 1.200 177.575 176.300 0.124 0.000 0.604 148 D CA 2.099 56.139 54.000 0.066 0.000 1.677 148 D CB -0.592 40.228 40.800 0.033 0.000 0.179 148 D HN 0.323 nan 8.370 nan 0.000 0.209 149 D N -0.407 120.050 120.400 0.095 0.000 2.104 149 D HA -0.110 4.536 4.640 0.010 0.000 0.194 149 D C 1.522 177.888 176.300 0.110 0.000 0.994 149 D CA 2.246 56.297 54.000 0.087 0.000 0.830 149 D CB -0.338 40.493 40.800 0.051 0.000 0.959 149 D HN 0.501 nan 8.370 nan 0.000 0.452 150 S N -0.627 115.146 115.700 0.122 0.000 2.561 150 S HA 0.061 4.537 4.470 0.010 0.000 0.245 150 S C 0.282 175.046 174.600 0.274 0.000 1.001 150 S CA -0.828 57.443 58.200 0.118 0.000 1.002 150 S CB -0.498 62.683 63.200 -0.031 0.000 0.805 150 S HN 0.165 nan 8.310 nan 0.000 0.458 151 Y N 3.277 123.668 120.300 0.152 0.000 2.597 151 Y HA 0.266 4.821 4.550 0.010 0.000 0.336 151 Y C 0.211 176.191 175.900 0.134 0.000 1.216 151 Y CA -0.422 57.770 58.100 0.153 0.000 1.463 151 Y CB 0.313 38.826 38.460 0.090 0.000 1.303 151 Y HN 0.457 nan 8.280 nan 0.000 0.576 152 N N 7.624 125.955 118.700 -0.615 0.000 2.540 152 N HA 0.289 5.035 4.740 0.010 0.000 0.275 152 N C -2.448 172.560 175.510 -0.837 0.000 1.053 152 N CA -1.922 50.822 53.050 -0.511 0.000 0.876 152 N CB 1.650 40.039 38.487 -0.164 0.000 1.284 152 N HN 0.412 nan 8.380 nan 0.000 0.518 153 P HA 0.004 nan 4.420 nan 0.000 0.245 153 P C 1.452 178.721 177.300 -0.053 0.000 1.203 153 P CA -0.056 62.653 63.100 -0.651 0.000 0.792 153 P CB 0.551 31.445 31.700 -1.345 0.000 0.997 154 L N 1.049 122.256 121.223 -0.025 0.000 2.064 154 L HA -0.129 4.217 4.340 0.010 0.000 0.216 154 L C -0.417 176.293 176.870 -0.266 0.000 1.077 154 L CA 2.724 57.474 54.840 -0.151 0.000 0.766 154 L CB -2.680 39.282 42.059 -0.161 0.000 0.890 154 L HN 0.101 nan 8.230 nan 0.000 0.435 155 P HA -0.091 nan 4.420 nan 0.000 0.222 155 P C 0.531 177.726 177.300 -0.175 0.000 1.147 155 P CA 0.749 63.733 63.100 -0.193 0.000 0.790 155 P CB 0.028 31.623 31.700 -0.174 0.000 0.780 156 I N -0.360 120.154 120.570 -0.093 0.000 2.683 156 I HA 0.023 4.199 4.170 0.010 0.000 0.286 156 I C 1.694 177.748 176.117 -0.105 0.000 1.175 156 I CA 1.051 62.344 61.300 -0.013 0.000 1.429 156 I CB -0.439 37.694 38.000 0.222 0.000 1.371 156 I HN 0.211 nan 8.210 nan 0.000 0.569 157 G N 3.827 112.551 108.800 -0.126 0.000 2.205 157 G HA2 -0.205 3.761 3.960 0.010 0.000 0.261 157 G HA3 -0.205 3.761 3.960 0.010 0.000 0.261 157 G C 0.202 174.981 174.900 -0.202 0.000 0.980 157 G CA -0.332 44.681 45.100 -0.146 0.000 0.632 157 G HN 0.595 nan 8.290 nan 0.000 0.533 158 E N 0.133 120.189 120.200 -0.241 0.000 2.349 158 E HA 0.472 4.828 4.350 0.010 0.000 0.265 158 E C 0.588 177.040 176.600 -0.246 0.000 1.064 158 E CA -0.620 55.616 56.400 -0.272 0.000 0.886 158 E CB 1.757 31.313 29.700 -0.241 0.000 1.036 158 E HN 0.135 nan 8.360 nan 0.000 0.413 159 V N 2.066 121.843 119.914 -0.229 0.000 2.521 159 V HA 0.139 4.265 4.120 0.010 0.000 0.286 159 V C 0.567 176.590 176.094 -0.119 0.000 1.034 159 V CA -0.156 62.058 62.300 -0.143 0.000 1.045 159 V CB 0.664 32.435 31.823 -0.086 0.000 0.974 159 V HN 0.712 nan 8.190 nan 0.000 0.480 160 A N 7.314 130.074 122.820 -0.100 0.000 2.351 160 A HA 0.656 4.982 4.320 0.010 0.000 0.257 160 A C 0.104 177.624 177.584 -0.107 0.000 1.087 160 A CA -0.388 51.603 52.037 -0.077 0.000 0.798 160 A CB 0.450 19.453 19.000 0.004 0.000 1.033 160 A HN 0.726 nan 8.150 nan 0.000 0.488 161 K N 0.340 120.660 120.400 -0.132 0.000 2.477 161 K HA 0.654 4.981 4.320 0.010 0.000 0.255 161 K C 0.356 176.782 176.600 -0.291 0.000 0.952 161 K CA 0.178 56.336 56.287 -0.216 0.000 0.826 161 K CB 1.645 34.052 32.500 -0.156 0.000 1.331 161 K HN 1.826 nan 8.250 nan 0.000 0.437 162 G N 0.986 109.422 108.800 -0.606 0.000 2.641 162 G HA2 -0.284 3.683 3.960 0.010 0.000 0.254 162 G HA3 -0.284 3.683 3.960 0.010 0.000 0.254 162 G C -0.986 173.561 174.900 -0.588 0.000 1.315 162 G CA -0.281 44.336 45.100 -0.806 0.000 0.907 162 G HN 0.550 nan 8.290 nan 0.000 0.572 163 W N 0.764 122.110 121.300 0.076 0.000 2.322 163 W HA 0.489 5.155 4.660 0.010 0.000 0.328 163 W C 0.743 177.473 176.519 0.352 0.000 1.395 163 W CA 0.765 58.317 57.345 0.346 0.000 1.267 163 W CB 0.667 30.312 29.460 0.308 0.000 1.259 163 W HN 0.560 nan 8.180 nan 0.000 0.560 164 T N 3.734 118.641 114.554 0.590 0.000 2.933 164 T HA 0.294 4.650 4.350 0.010 0.000 0.305 164 T C -0.667 174.032 174.700 -0.001 0.000 1.092 164 T CA -1.014 61.218 62.100 0.219 0.000 1.008 164 T CB 1.718 70.586 68.868 0.001 0.000 1.102 164 T HN 0.270 nan 8.240 nan 0.000 0.469 165 Q N 1.062 120.608 119.800 -0.424 0.000 2.257 165 Q HA 0.507 4.853 4.340 0.010 0.000 0.262 165 Q C -1.125 174.486 176.000 -0.649 0.000 0.997 165 Q CA -0.875 54.456 55.803 -0.787 0.000 0.873 165 Q CB 1.762 29.663 28.738 -1.396 0.000 1.312 165 Q HN 0.512 nan 8.270 nan 0.000 0.450 166 D N 1.594 121.647 120.400 -0.578 0.000 2.461 166 D HA 0.290 4.936 4.640 0.010 0.000 0.240 166 D C -1.201 174.899 176.300 -0.334 0.000 1.094 166 D CA -0.304 53.453 54.000 -0.405 0.000 0.868 166 D CB 0.189 40.862 40.800 -0.212 0.000 1.062 166 D HN 0.185 nan 8.370 nan 0.000 0.530 180 P HA 0.362 nan 4.420 nan 0.000 0.271 180 P C -0.906 176.269 177.300 -0.209 0.000 1.216 180 P CA 0.286 63.283 63.100 -0.171 0.000 0.771 180 P CB 0.299 31.927 31.700 -0.120 0.000 0.864 181 W N 2.673 123.886 121.300 -0.145 0.000 2.376 181 W HA 0.441 5.108 4.660 0.012 0.000 0.322 181 W C -0.301 176.211 176.519 -0.011 0.000 1.160 181 W CA 0.386 57.761 57.345 0.050 0.000 1.218 181 W CB 0.671 30.223 29.460 0.153 0.000 1.205 181 W HN 0.374 nan 8.180 nan 0.000 0.559 182 Y N 0.752 121.368 120.300 0.526 0.000 2.634 182 Y HA 0.432 4.989 4.550 0.011 0.000 0.340 182 Y C -1.224 174.781 175.900 0.175 0.000 1.058 182 Y CA -1.677 56.613 58.100 0.317 0.000 1.081 182 Y CB 1.670 40.239 38.460 0.181 0.000 1.295 182 Y HN 0.256 nan 8.280 nan 0.000 0.487 183 Y N 2.518 122.675 120.300 -0.238 0.000 2.327 183 Y HA 0.546 5.103 4.550 0.010 0.000 0.325 183 Y C -1.871 173.755 175.900 -0.456 0.000 0.999 183 Y CA -1.064 56.670 58.100 -0.610 0.000 1.195 183 Y CB 0.755 38.488 38.460 -1.211 0.000 1.132 183 Y HN 0.372 nan 8.280 nan 0.000 0.455 184 L N 5.964 126.753 121.223 -0.723 0.000 2.307 184 L HA 0.278 4.625 4.340 0.010 0.000 0.282 184 L C 0.209 176.704 176.870 -0.625 0.000 1.051 184 L CA -0.598 53.945 54.840 -0.494 0.000 0.804 184 L CB 0.793 42.666 42.059 -0.310 0.000 1.197 184 L HN 0.753 nan 8.230 nan 0.000 0.431 185 D N 2.225 122.412 120.400 -0.354 0.000 2.356 185 D HA 0.111 4.757 4.640 0.010 0.000 0.258 185 D C 1.140 177.327 176.300 -0.188 0.000 1.279 185 D CA 0.027 53.892 54.000 -0.225 0.000 1.016 185 D CB 0.552 41.285 40.800 -0.113 0.000 1.107 185 D HN 0.478 nan 8.370 nan 0.000 0.544 186 A N -0.375 122.382 122.820 -0.105 0.000 2.032 186 A HA -0.180 4.146 4.320 0.010 0.000 0.221 186 A C 2.000 179.546 177.584 -0.062 0.000 1.165 186 A CA 2.648 54.640 52.037 -0.076 0.000 0.645 186 A CB -0.963 18.012 19.000 -0.041 0.000 0.807 186 A HN 0.647 nan 8.150 nan 0.000 0.453 187 S N -3.098 112.573 115.700 -0.049 0.000 2.540 187 S HA 0.437 4.913 4.470 0.010 0.000 0.218 187 S C 1.249 175.883 174.600 0.057 0.000 0.977 187 S CA 0.975 59.178 58.200 0.005 0.000 0.918 187 S CB 0.168 63.389 63.200 0.036 0.000 0.806 187 S HN 1.920 nan 8.310 nan 0.000 0.496 188 G N 1.178 109.949 108.800 -0.048 0.000 2.179 188 G HA2 -0.216 3.750 3.960 0.010 0.000 0.220 188 G HA3 -0.216 3.750 3.960 0.010 0.000 0.220 188 G C -0.140 174.576 174.900 -0.307 0.000 0.990 188 G CA -0.281 44.784 45.100 -0.059 0.000 0.646 188 G HN 0.540 nan 8.290 nan 0.000 0.517 189 K N 0.777 120.951 120.400 -0.378 0.000 2.416 189 K HA 0.377 4.703 4.320 0.010 0.000 0.283 189 K C 0.799 177.210 176.600 -0.314 0.000 1.037 189 K CA -0.154 55.831 56.287 -0.504 0.000 0.995 189 K CB 0.787 33.097 32.500 -0.317 0.000 0.938 189 K HN 0.381 nan 8.250 nan 0.000 0.475 190 M N 5.080 124.539 119.600 -0.236 0.000 2.188 190 M HA 0.057 4.543 4.480 0.010 0.000 0.354 190 M C -0.774 175.420 176.300 -0.176 0.000 1.342 190 M CA -0.453 54.777 55.300 -0.117 0.000 1.117 190 M CB 0.376 33.021 32.600 0.074 0.000 1.670 190 M HN 0.324 nan 8.290 nan 0.000 0.466 191 L N 4.542 125.573 121.223 -0.320 0.000 2.418 191 L HA 0.540 4.886 4.340 0.010 0.000 0.265 191 L C 0.614 177.277 176.870 -0.346 0.000 1.143 191 L CA 0.008 54.633 54.840 -0.359 0.000 0.809 191 L CB 1.032 42.784 42.059 -0.512 0.000 1.124 191 L HN 0.868 nan 8.230 nan 0.000 0.456 192 T N -2.248 112.223 114.554 -0.139 0.000 2.901 192 T HA 0.662 5.018 4.350 0.010 0.000 0.293 192 T C -0.414 174.287 174.700 0.001 0.000 1.084 192 T CA -0.582 61.481 62.100 -0.062 0.000 1.008 192 T CB 2.551 71.386 68.868 -0.054 0.000 1.170 192 T HN 0.560 nan 8.240 nan 0.000 0.509 193 D N -0.510 119.786 120.400 -0.174 0.000 3.301 193 D HA -0.172 4.474 4.640 0.010 0.000 0.217 193 D C -0.901 175.381 176.300 -0.031 0.000 1.548 193 D CA 1.459 55.306 54.000 -0.255 0.000 1.118 193 D CB -0.840 39.985 40.800 0.041 0.000 0.684 193 D HN 0.825 nan 8.370 nan 0.000 0.821 194 W N 1.175 122.646 121.300 0.284 0.000 2.304 194 W HA 0.385 5.052 4.660 0.012 0.000 0.313 194 W C 0.539 177.337 176.519 0.466 0.000 1.323 194 W CA -0.051 57.519 57.345 0.375 0.000 1.223 194 W CB 0.557 30.134 29.460 0.195 0.000 1.237 194 W HN -0.042 nan 8.180 nan 0.000 0.535 195 Q N 3.023 123.314 119.800 0.818 0.000 2.315 195 Q HA 0.223 4.569 4.340 0.010 0.000 0.273 195 Q C -1.088 175.076 176.000 0.273 0.000 1.053 195 Q CA -1.150 54.959 55.803 0.511 0.000 0.817 195 Q CB 2.450 31.449 28.738 0.435 0.000 1.326 195 Q HN 0.471 nan 8.270 nan 0.000 0.423 196 K N 1.816 122.052 120.400 -0.272 0.000 2.234 196 K HA 0.559 4.885 4.320 0.010 0.000 0.277 196 K C -1.009 175.432 176.600 -0.265 0.000 1.038 196 K CA -0.347 55.569 56.287 -0.617 0.000 0.888 196 K CB 0.801 32.565 32.500 -1.226 0.000 1.091 196 K HN 0.354 nan 8.250 nan 0.000 0.467 197 V N 4.441 124.295 119.914 -0.100 0.000 2.588 197 V HA 0.212 4.338 4.120 0.010 0.000 0.304 197 V C -0.134 175.957 176.094 -0.006 0.000 1.042 197 V CA -1.133 61.069 62.300 -0.164 0.000 0.877 197 V CB 1.578 33.133 31.823 -0.447 0.000 0.996 197 V HN 1.008 nan 8.190 nan 0.000 0.425 198 N N 3.407 122.086 118.700 -0.035 0.000 2.716 198 N HA -0.243 4.503 4.740 0.010 0.000 0.250 198 N C 1.283 176.790 175.510 -0.005 0.000 1.033 198 N CA 1.495 54.553 53.050 0.013 0.000 0.727 198 N CB -0.884 37.647 38.487 0.074 0.000 0.950 198 N HN 1.619 nan 8.380 nan 0.000 0.541 199 G N -1.690 107.066 108.800 -0.073 0.000 2.245 199 G HA2 -0.365 3.602 3.960 0.010 0.000 0.264 199 G HA3 -0.365 3.602 3.960 0.010 0.000 0.264 199 G C 0.125 174.933 174.900 -0.154 0.000 0.985 199 G CA 1.107 46.142 45.100 -0.109 0.000 0.625 199 G HN 0.454 nan 8.290 nan 0.000 0.536 200 K N -0.538 119.807 120.400 -0.092 0.000 2.166 200 K HA 0.540 4.866 4.320 0.010 0.000 0.245 200 K C -0.534 175.970 176.600 -0.160 0.000 0.967 200 K CA -0.854 55.367 56.287 -0.110 0.000 0.863 200 K CB 1.274 33.723 32.500 -0.084 0.000 1.107 200 K HN 0.196 nan 8.250 nan 0.000 0.436 201 W N 0.788 122.040 121.300 -0.080 0.000 2.376 201 W HA 0.318 4.983 4.660 0.009 0.000 0.322 201 W C -0.362 176.088 176.519 -0.114 0.000 1.160 201 W CA -0.122 57.254 57.345 0.052 0.000 1.218 201 W CB 0.669 30.153 29.460 0.040 0.000 1.205 201 W HN 0.374 nan 8.180 nan 0.000 0.559 202 Y N 1.349 121.906 120.300 0.429 0.000 2.534 202 Y HA 0.302 4.859 4.550 0.010 0.000 0.345 202 Y C -1.152 174.663 175.900 -0.142 0.000 1.031 202 Y CA -1.593 56.519 58.100 0.020 0.000 1.022 202 Y CB 1.474 39.786 38.460 -0.246 0.000 1.292 202 Y HN 0.268 nan 8.280 nan 0.000 0.459 203 Y N 2.466 122.436 120.300 -0.550 0.000 2.328 203 Y HA 0.435 4.991 4.550 0.011 0.000 0.337 203 Y C -0.827 174.668 175.900 -0.676 0.000 0.966 203 Y CA -1.657 55.942 58.100 -0.835 0.000 1.136 203 Y CB 0.496 38.200 38.460 -1.260 0.000 1.170 203 Y HN 0.621 nan 8.280 nan 0.000 0.470 204 F N 3.426 122.968 119.950 -0.680 0.000 2.695 204 F HA 0.353 4.886 4.527 0.010 0.000 0.303 204 F C 1.539 176.915 175.800 -0.706 0.000 1.091 204 F CA 0.307 58.000 58.000 -0.512 0.000 1.300 204 F CB -0.033 38.798 39.000 -0.283 0.000 1.071 204 F HN 0.843 nan 8.300 nan 0.000 0.578 205 G N 1.164 109.191 108.800 -1.289 0.000 2.633 205 G HA2 -0.349 3.617 3.960 0.010 0.000 0.263 205 G HA3 -0.349 3.617 3.960 0.010 0.000 0.263 205 G C 1.024 175.680 174.900 -0.407 0.000 1.310 205 G CA 0.344 44.920 45.100 -0.875 0.000 0.914 205 G HN 0.441 nan 8.290 nan 0.000 0.569 206 S N -1.240 114.330 115.700 -0.216 0.000 2.503 206 S HA 0.199 4.675 4.470 0.010 0.000 0.217 206 S C 2.322 176.844 174.600 -0.130 0.000 0.999 206 S CA 1.388 59.511 58.200 -0.129 0.000 0.914 206 S CB 0.138 63.294 63.200 -0.073 0.000 0.782 206 S HN 2.025 nan 8.310 nan 0.000 0.520 207 S N 0.675 116.278 115.700 -0.161 0.000 2.478 207 S HA 0.454 4.930 4.470 0.010 0.000 0.222 207 S C 1.753 176.233 174.600 -0.200 0.000 1.008 207 S CA 0.817 58.893 58.200 -0.207 0.000 0.928 207 S CB -0.372 62.712 63.200 -0.193 0.000 0.781 207 S HN 1.296 nan 8.310 nan 0.000 0.518 208 G N 1.233 109.954 108.800 -0.131 0.000 2.284 208 G HA2 -0.255 3.711 3.960 0.010 0.000 0.216 208 G HA3 -0.255 3.711 3.960 0.010 0.000 0.216 208 G C 0.282 175.113 174.900 -0.115 0.000 1.009 208 G CA 0.032 45.115 45.100 -0.029 0.000 0.625 208 G HN 1.445 nan 8.290 nan 0.000 0.501 209 S N 1.071 116.552 115.700 -0.365 0.000 2.549 209 S HA 0.505 4.982 4.470 0.010 0.000 0.286 209 S C 0.611 175.073 174.600 -0.230 0.000 1.314 209 S CA 0.422 58.248 58.200 -0.622 0.000 1.062 209 S CB 1.191 64.132 63.200 -0.432 0.000 0.865 209 S HN 0.916 nan 8.310 nan 0.000 0.498 210 M N 3.379 122.905 119.600 -0.124 0.000 2.219 210 M HA 0.375 4.861 4.480 0.010 0.000 0.353 210 M C 0.218 176.439 176.300 -0.132 0.000 1.304 210 M CA -0.311 54.929 55.300 -0.100 0.000 1.115 210 M CB 0.233 32.898 32.600 0.108 0.000 1.664 210 M HN 0.927 nan 8.290 nan 0.000 0.459 211 A N 4.092 126.803 122.820 -0.181 0.000 2.354 211 A HA 0.611 4.938 4.320 0.010 0.000 0.269 211 A C -0.123 177.379 177.584 -0.137 0.000 1.109 211 A CA -0.221 51.748 52.037 -0.115 0.000 0.800 211 A CB 0.241 19.210 19.000 -0.052 0.000 1.045 211 A HN 0.854 nan 8.150 nan 0.000 0.489 212 T N -0.678 113.800 114.554 -0.127 0.000 2.900 212 T HA 0.779 5.135 4.350 0.010 0.000 0.295 212 T C 0.343 174.912 174.700 -0.219 0.000 1.044 212 T CA 0.125 62.109 62.100 -0.194 0.000 0.995 212 T CB 1.224 70.011 68.868 -0.135 0.000 1.072 212 T HN 2.615 nan 8.240 nan 0.000 0.473 213 G N 0.910 109.441 108.800 -0.447 0.000 2.642 213 G HA2 -0.167 3.799 3.960 0.010 0.000 0.231 213 G HA3 -0.167 3.799 3.960 0.010 0.000 0.231 213 G C -0.710 173.987 174.900 -0.338 0.000 1.338 213 G CA -0.461 44.364 45.100 -0.459 0.000 0.883 213 G HN 0.974 nan 8.290 nan 0.000 0.570 214 W N 1.023 122.364 121.300 0.070 0.000 2.216 214 W HA 0.617 5.283 4.660 0.010 0.000 0.326 214 W C 0.601 177.309 176.519 0.316 0.000 1.319 214 W CA 0.065 57.564 57.345 0.257 0.000 1.213 214 W CB 0.874 30.452 29.460 0.197 0.000 1.171 214 W HN 0.296 nan 8.180 nan 0.000 0.557 215 K N 3.566 124.390 120.400 0.705 0.000 2.535 215 K HA 0.141 4.467 4.320 0.010 0.000 0.251 215 K C -1.841 174.902 176.600 0.238 0.000 0.942 215 K CA -1.300 55.203 56.287 0.360 0.000 0.798 215 K CB 1.625 34.162 32.500 0.061 0.000 1.267 215 K HN 0.373 nan 8.250 nan 0.000 0.434 216 Y N 2.711 122.774 120.300 -0.395 0.000 2.425 216 Y HA 0.352 4.908 4.550 0.010 0.000 0.347 216 Y C -0.653 175.030 175.900 -0.361 0.000 0.976 216 Y CA -0.538 57.114 58.100 -0.747 0.000 1.190 216 Y CB 0.653 38.352 38.460 -1.267 0.000 1.136 216 Y HN 0.193 nan 8.280 nan 0.000 0.517 217 V N 6.867 126.515 119.914 -0.443 0.000 2.483 217 V HA 0.393 4.519 4.120 0.010 0.000 0.297 217 V C -0.277 175.625 176.094 -0.320 0.000 1.027 217 V CA -1.426 60.631 62.300 -0.404 0.000 0.855 217 V CB 1.637 33.124 31.823 -0.560 0.000 0.995 217 V HN 0.763 nan 8.190 nan 0.000 0.424 218 R N 3.242 123.553 120.500 -0.315 0.000 3.264 218 R HA -0.208 4.138 4.340 0.010 0.000 0.251 218 R C 1.147 177.257 176.300 -0.316 0.000 0.971 218 R CA 0.638 56.604 56.100 -0.223 0.000 0.658 218 R CB -1.587 28.663 30.300 -0.084 0.000 1.095 218 R HN 1.718 nan 8.270 nan 0.000 0.443 219 G N -0.680 107.751 108.800 -0.614 0.000 2.153 219 G HA2 -0.344 3.622 3.960 0.010 0.000 0.252 219 G HA3 -0.344 3.622 3.960 0.010 0.000 0.252 219 G C -0.087 174.518 174.900 -0.492 0.000 0.994 219 G CA 0.907 45.689 45.100 -0.531 0.000 0.698 219 G HN 0.328 nan 8.290 nan 0.000 0.521 220 K N -1.416 118.577 120.400 -0.678 0.000 2.508 220 K HA 0.497 4.823 4.320 0.010 0.000 0.260 220 K C -1.040 175.388 176.600 -0.287 0.000 0.949 220 K CA -0.892 55.199 56.287 -0.327 0.000 0.834 220 K CB 1.405 33.734 32.500 -0.284 0.000 1.365 220 K HN 0.132 nan 8.250 nan 0.000 0.437 221 W N 1.304 122.558 121.300 -0.077 0.000 2.417 221 W HA 0.403 5.069 4.660 0.011 0.000 0.317 221 W C -0.288 176.189 176.519 -0.070 0.000 1.121 221 W CA -0.184 57.240 57.345 0.132 0.000 1.208 221 W CB 0.832 30.369 29.460 0.129 0.000 1.253 221 W HN 0.387 nan 8.180 nan 0.000 0.533 222 Y N 1.384 122.039 120.300 0.592 0.000 2.576 222 Y HA 0.378 4.935 4.550 0.011 0.000 0.346 222 Y C -1.135 174.952 175.900 0.312 0.000 1.018 222 Y CA -1.674 56.642 58.100 0.359 0.000 1.050 222 Y CB 1.562 40.182 38.460 0.267 0.000 1.280 222 Y HN 0.268 nan 8.280 nan 0.000 0.474 223 Y N 3.151 123.423 120.300 -0.046 0.000 2.338 223 Y HA 0.574 5.130 4.550 0.011 0.000 0.328 223 Y C -1.789 173.955 175.900 -0.260 0.000 0.965 223 Y CA -1.107 56.704 58.100 -0.481 0.000 1.208 223 Y CB 0.635 38.398 38.460 -1.162 0.000 1.132 223 Y HN 0.412 nan 8.280 nan 0.000 0.469 224 L N 5.185 125.996 121.223 -0.686 0.000 2.325 224 L HA 0.233 4.579 4.340 0.010 0.000 0.279 224 L C 0.395 176.747 176.870 -0.862 0.000 1.054 224 L CA -0.496 54.017 54.840 -0.544 0.000 0.804 224 L CB 1.105 42.961 42.059 -0.338 0.000 1.200 224 L HN 0.720 nan 8.230 nan 0.000 0.436 225 D N 1.773 121.851 120.400 -0.536 0.000 2.581 225 D HA -0.166 4.480 4.640 0.010 0.000 0.238 225 D C 1.052 177.116 176.300 -0.394 0.000 1.145 225 D CA 0.313 54.072 54.000 -0.402 0.000 0.866 225 D CB 0.738 41.393 40.800 -0.241 0.000 1.151 225 D HN 0.560 nan 8.370 nan 0.000 0.500 226 N N 3.603 122.100 118.700 -0.338 0.000 2.417 226 N HA -0.188 4.558 4.740 0.010 0.000 0.187 226 N C 1.390 176.824 175.510 -0.128 0.000 1.027 226 N CA 1.224 54.152 53.050 -0.205 0.000 0.891 226 N CB 0.204 38.656 38.487 -0.058 0.000 0.956 226 N HN 0.453 nan 8.380 nan 0.000 0.442 227 K N -0.925 119.397 120.400 -0.130 0.000 2.354 227 K HA 0.180 4.506 4.320 0.010 0.000 0.210 227 K C 0.852 177.353 176.600 -0.166 0.000 1.184 227 K CA 0.261 56.487 56.287 -0.102 0.000 0.880 227 K CB 0.065 32.520 32.500 -0.074 0.000 1.328 227 K HN 0.141 nan 8.250 nan 0.000 0.466 228 N N -0.264 118.308 118.700 -0.212 0.000 2.412 228 N HA 0.052 4.799 4.740 0.010 0.000 0.184 228 N C 0.639 175.982 175.510 -0.279 0.000 1.101 228 N CA 0.472 53.339 53.050 -0.307 0.000 0.881 228 N CB 0.725 39.052 38.487 -0.266 0.000 0.969 228 N HN 0.473 nan 8.380 nan 0.000 0.459 229 G N 2.073 110.728 108.800 -0.242 0.000 2.245 229 G HA2 -0.314 3.652 3.960 0.010 0.000 0.264 229 G HA3 -0.314 3.652 3.960 0.010 0.000 0.264 229 G C -0.178 174.509 174.900 -0.354 0.000 0.985 229 G CA 0.497 45.470 45.100 -0.212 0.000 0.625 229 G HN 0.604 nan 8.290 nan 0.000 0.536 230 D N 0.613 120.729 120.400 -0.473 0.000 2.425 230 D HA 0.252 4.898 4.640 0.010 0.000 0.247 230 D C 0.880 176.939 176.300 -0.401 0.000 1.147 230 D CA -0.240 53.319 54.000 -0.736 0.000 0.879 230 D CB 0.759 41.262 40.800 -0.495 0.000 1.179 230 D HN 0.402 nan 8.370 nan 0.000 0.456 231 M N 2.047 121.466 119.600 -0.302 0.000 2.248 231 M HA -0.011 4.475 4.480 0.010 0.000 0.345 231 M C -0.256 176.006 176.300 -0.063 0.000 1.243 231 M CA 0.128 55.382 55.300 -0.078 0.000 1.090 231 M CB 0.504 33.177 32.600 0.121 0.000 1.683 231 M HN 0.241 nan 8.290 nan 0.000 0.450 232 K N 2.861 123.239 120.400 -0.036 0.000 2.168 232 K HA 0.670 4.996 4.320 0.010 0.000 0.239 232 K C -0.221 176.336 176.600 -0.072 0.000 0.999 232 K CA -0.415 55.849 56.287 -0.037 0.000 0.900 232 K CB 1.726 34.227 32.500 0.002 0.000 1.111 232 K HN 0.861 nan 8.250 nan 0.000 0.452 233 T N -3.857 110.634 114.554 -0.105 0.000 2.787 233 T HA 0.652 5.008 4.350 0.010 0.000 0.297 233 T C 0.385 174.936 174.700 -0.249 0.000 1.221 233 T CA -0.105 61.874 62.100 -0.201 0.000 1.006 233 T CB 1.589 70.366 68.868 -0.152 0.000 1.328 233 T HN 0.809 nan 8.240 nan 0.000 0.509 234 G N -0.130 108.379 108.800 -0.485 0.000 2.641 234 G HA2 -0.189 3.777 3.960 0.010 0.000 0.254 234 G HA3 -0.189 3.777 3.960 0.010 0.000 0.254 234 G C -0.591 174.098 174.900 -0.351 0.000 1.315 234 G CA -0.159 44.660 45.100 -0.468 0.000 0.907 234 G HN 1.015 nan 8.290 nan 0.000 0.572 235 W N 0.842 122.217 121.300 0.124 0.000 2.251 235 W HA 0.530 5.196 4.660 0.010 0.000 0.327 235 W C 0.674 177.389 176.519 0.327 0.000 1.361 235 W CA 0.008 57.528 57.345 0.290 0.000 1.234 235 W CB 0.684 30.303 29.460 0.265 0.000 1.212 235 W HN 0.395 nan 8.180 nan 0.000 0.557 236 Q N 3.325 123.484 119.800 0.599 0.000 2.304 236 Q HA 0.135 4.482 4.340 0.010 0.000 0.270 236 Q C -1.603 174.475 176.000 0.129 0.000 1.035 236 Q CA -1.270 54.683 55.803 0.250 0.000 0.781 236 Q CB 2.008 30.710 28.738 -0.061 0.000 1.261 236 Q HN 0.494 nan 8.270 nan 0.000 0.444 237 Y N 3.748 123.773 120.300 -0.457 0.000 2.535 237 Y HA 0.399 4.956 4.550 0.011 0.000 0.349 237 Y C -1.003 174.633 175.900 -0.440 0.000 0.992 237 Y CA -0.354 57.223 58.100 -0.872 0.000 1.248 237 Y CB 0.245 37.912 38.460 -1.323 0.000 1.124 237 Y HN 0.466 nan 8.280 nan 0.000 0.520 238 L N 4.922 125.844 121.223 -0.501 0.000 2.349 238 L HA 0.510 4.856 4.340 0.010 0.000 0.278 238 L C 0.807 177.469 176.870 -0.347 0.000 0.996 238 L CA -0.965 53.608 54.840 -0.445 0.000 0.825 238 L CB 1.793 43.500 42.059 -0.585 0.000 1.243 238 L HN 0.823 nan 8.230 nan 0.000 0.412 239 G N 2.612 111.214 108.800 -0.329 0.000 2.338 239 G HA2 -0.313 3.653 3.960 0.010 0.000 0.296 239 G HA3 -0.313 3.653 3.960 0.010 0.000 0.296 239 G C 0.449 175.149 174.900 -0.333 0.000 1.040 239 G CA 0.293 45.255 45.100 -0.230 0.000 1.004 239 G HN 0.890 nan 8.290 nan 0.000 0.509 240 N N -1.482 116.837 118.700 -0.636 0.000 2.735 240 N HA -0.163 4.584 4.740 0.010 0.000 0.248 240 N C 0.014 175.189 175.510 -0.558 0.000 1.083 240 N CA 2.009 54.687 53.050 -0.619 0.000 0.703 240 N CB -0.397 38.007 38.487 -0.139 0.000 1.005 240 N HN 0.741 nan 8.380 nan 0.000 0.550 241 K N -0.591 119.326 120.400 -0.805 0.000 2.523 241 K HA 0.342 4.668 4.320 0.010 0.000 0.257 241 K C -0.610 175.793 176.600 -0.329 0.000 0.932 241 K CA -0.350 55.721 56.287 -0.360 0.000 0.812 241 K CB 1.164 33.555 32.500 -0.182 0.000 1.326 241 K HN 0.016 nan 8.250 nan 0.000 0.433 242 W N 1.642 122.906 121.300 -0.059 0.000 2.438 242 W HA 0.448 5.114 4.660 0.011 0.000 0.324 242 W C -0.263 176.249 176.519 -0.011 0.000 1.119 242 W CA -0.145 57.305 57.345 0.175 0.000 1.221 242 W CB 0.860 30.448 29.460 0.213 0.000 1.253 242 W HN 0.372 nan 8.180 nan 0.000 0.555 243 Y N 1.329 121.954 120.300 0.542 0.000 2.534 243 Y HA 0.323 4.880 4.550 0.011 0.000 0.345 243 Y C -1.191 174.824 175.900 0.191 0.000 1.031 243 Y CA -1.760 56.523 58.100 0.306 0.000 1.022 243 Y CB 1.383 39.973 38.460 0.218 0.000 1.292 243 Y HN 0.289 nan 8.280 nan 0.000 0.459 244 Y N 3.404 123.611 120.300 -0.155 0.000 2.328 244 Y HA 0.700 5.256 4.550 0.011 0.000 0.336 244 Y C -1.518 174.120 175.900 -0.437 0.000 0.960 244 Y CA -1.234 56.452 58.100 -0.689 0.000 1.134 244 Y CB 0.831 38.417 38.460 -1.457 0.000 1.166 244 Y HN 0.522 nan 8.280 nan 0.000 0.464 245 L N 7.155 127.765 121.223 -1.022 0.000 2.296 245 L HA 0.583 4.929 4.340 0.010 0.000 0.286 245 L C 0.318 176.611 176.870 -0.962 0.000 1.023 245 L CA -0.963 53.456 54.840 -0.702 0.000 0.812 245 L CB 1.470 43.294 42.059 -0.392 0.000 1.223 245 L HN 0.623 nan 8.230 nan 0.000 0.421 246 R N 0.660 120.798 120.500 -0.604 0.000 2.905 246 R HA -0.027 4.319 4.340 0.010 0.000 0.273 246 R C 1.497 177.611 176.300 -0.310 0.000 1.033 246 R CA 0.533 56.400 56.100 -0.389 0.000 1.182 246 R CB 0.482 30.660 30.300 -0.204 0.000 1.097 246 R HN 0.851 nan 8.270 nan 0.000 0.504 247 S N -0.558 115.036 115.700 -0.177 0.000 2.440 247 S HA -0.182 4.294 4.470 0.010 0.000 0.238 247 S C 1.774 176.290 174.600 -0.140 0.000 1.010 247 S CA 1.397 59.523 58.200 -0.123 0.000 0.972 247 S CB -0.262 62.907 63.200 -0.051 0.000 0.774 247 S HN 0.710 nan 8.310 nan 0.000 0.501 248 S N 0.386 115.980 115.700 -0.177 0.000 2.522 248 S HA 0.404 4.880 4.470 0.010 0.000 0.227 248 S C 1.731 176.180 174.600 -0.251 0.000 0.986 248 S CA 0.706 58.761 58.200 -0.242 0.000 0.929 248 S CB -0.622 62.443 63.200 -0.224 0.000 0.769 248 S HN 1.434 nan 8.310 nan 0.000 0.529 249 G N 0.845 109.520 108.800 -0.208 0.000 2.258 249 G HA2 -0.138 3.829 3.960 0.010 0.000 0.233 249 G HA3 -0.138 3.829 3.960 0.010 0.000 0.233 249 G C 0.311 175.044 174.900 -0.279 0.000 1.006 249 G CA -0.106 44.915 45.100 -0.133 0.000 0.620 249 G HN 1.391 nan 8.290 nan 0.000 0.511 250 A N 1.272 123.815 122.820 -0.462 0.000 2.488 250 A HA 0.627 4.953 4.320 0.010 0.000 0.249 250 A C 0.741 178.097 177.584 -0.381 0.000 1.083 250 A CA 0.891 52.494 52.037 -0.723 0.000 0.768 250 A CB 0.194 18.878 19.000 -0.525 0.000 1.017 250 A HN 1.269 nan 8.150 nan 0.000 0.496 251 M N 3.594 123.044 119.600 -0.249 0.000 2.245 251 M HA 0.304 4.790 4.480 0.010 0.000 0.344 251 M C -0.758 175.496 176.300 -0.078 0.000 1.170 251 M CA 0.211 55.475 55.300 -0.061 0.000 1.135 251 M CB 0.312 33.000 32.600 0.146 0.000 1.574 251 M HN 0.428 nan 8.290 nan 0.000 0.452 252 V N 3.791 123.654 119.914 -0.084 0.000 2.532 252 V HA 0.602 4.728 4.120 0.010 0.000 0.295 252 V C 0.120 176.166 176.094 -0.080 0.000 1.041 252 V CA -0.554 61.700 62.300 -0.076 0.000 0.926 252 V CB 1.605 33.370 31.823 -0.097 0.000 0.992 252 V HN 0.981 nan 8.190 nan 0.000 0.457 253 T N 0.308 114.809 114.554 -0.088 0.000 2.900 253 T HA 0.852 5.208 4.350 0.010 0.000 0.295 253 T C 0.014 174.585 174.700 -0.216 0.000 1.044 253 T CA 0.059 62.056 62.100 -0.172 0.000 0.995 253 T CB 1.628 70.427 68.868 -0.115 0.000 1.072 253 T HN 1.959 nan 8.240 nan 0.000 0.473 254 G N 0.873 109.371 108.800 -0.504 0.000 2.660 254 G HA2 -0.115 3.852 3.960 0.010 0.000 0.215 254 G HA3 -0.115 3.852 3.960 0.010 0.000 0.215 254 G C -0.808 173.859 174.900 -0.389 0.000 1.345 254 G CA -0.606 44.172 45.100 -0.536 0.000 0.877 254 G HN 0.972 nan 8.290 nan 0.000 0.549 255 W N -0.300 121.057 121.300 0.096 0.000 2.210 255 W HA 0.535 5.202 4.660 0.011 0.000 0.330 255 W C 0.187 176.956 176.519 0.417 0.000 1.334 255 W CA 0.695 58.246 57.345 0.344 0.000 1.227 255 W CB 0.482 30.150 29.460 0.347 0.000 1.178 255 W HN 0.637 nan 8.180 nan 0.000 0.560 256 Y N 3.263 123.930 120.300 0.612 0.000 2.396 256 Y HA 0.244 4.801 4.550 0.011 0.000 0.332 256 Y C -0.851 175.096 175.900 0.079 0.000 1.034 256 Y CA -1.637 56.600 58.100 0.228 0.000 1.057 256 Y CB 1.250 39.694 38.460 -0.027 0.000 1.220 256 Y HN 0.461 nan 8.280 nan 0.000 0.440 257 Q N 5.256 124.347 119.800 -1.182 0.000 2.340 257 Q HA 0.257 4.604 4.340 0.010 0.000 0.259 257 Q C -1.586 173.630 176.000 -1.308 0.000 0.964 257 Q CA -0.629 54.325 55.803 -1.415 0.000 0.900 257 Q CB 1.013 28.650 28.738 -1.836 0.000 1.228 257 Q HN 0.749 nan 8.270 nan 0.000 0.449 258 D N 3.608 123.519 120.400 -0.816 0.000 2.454 258 D HA 0.396 5.042 4.640 0.010 0.000 0.225 258 D C 0.644 176.827 176.300 -0.196 0.000 1.081 258 D CA 1.015 54.772 54.000 -0.405 0.000 0.864 258 D CB 0.678 41.478 40.800 -0.001 0.000 1.040 258 D HN 0.872 nan 8.370 nan 0.000 0.517 259 G N 3.662 112.344 108.800 -0.196 0.000 2.559 259 G HA2 -0.288 3.678 3.960 0.010 0.000 0.282 259 G HA3 -0.288 3.678 3.960 0.010 0.000 0.282 259 G C 0.742 175.521 174.900 -0.201 0.000 1.177 259 G CA 0.397 45.419 45.100 -0.129 0.000 0.960 259 G HN 0.517 nan 8.290 nan 0.000 0.540 260 L N 1.414 122.542 121.223 -0.158 0.000 2.701 260 L HA 0.274 4.620 4.340 0.010 0.000 0.238 260 L C 0.977 177.717 176.870 -0.217 0.000 1.106 260 L CA 0.560 55.300 54.840 -0.166 0.000 0.898 260 L CB 0.478 42.509 42.059 -0.046 0.000 1.188 260 L HN 0.429 nan 8.230 nan 0.000 0.508 261 T N 0.301 114.743 114.554 -0.186 0.000 2.851 261 T HA 0.132 4.488 4.350 0.010 0.000 0.298 261 T C -0.663 173.848 174.700 -0.316 0.000 0.977 261 T CA -0.052 61.948 62.100 -0.167 0.000 1.126 261 T CB 0.446 69.259 68.868 -0.092 0.000 0.916 261 T HN 0.022 nan 8.240 nan 0.000 0.529 262 W N 2.125 123.309 121.300 -0.194 0.000 2.448 262 W HA 0.595 5.261 4.660 0.010 0.000 0.339 262 W C -0.547 175.861 176.519 -0.186 0.000 1.124 262 W CA -0.450 56.862 57.345 -0.056 0.000 1.262 262 W CB 0.794 30.257 29.460 0.005 0.000 1.251 262 W HN 0.586 nan 8.180 nan 0.000 0.597 263 Y N 0.372 121.052 120.300 0.633 0.000 2.588 263 Y HA 0.370 4.927 4.550 0.011 0.000 0.343 263 Y C -1.342 174.835 175.900 0.462 0.000 1.065 263 Y CA -1.612 56.786 58.100 0.498 0.000 1.038 263 Y CB 1.621 40.381 38.460 0.500 0.000 1.297 263 Y HN 0.259 nan 8.280 nan 0.000 0.467 264 Y N 2.923 123.283 120.300 0.101 0.000 2.326 264 Y HA 0.571 5.127 4.550 0.011 0.000 0.329 264 Y C -1.757 173.976 175.900 -0.278 0.000 0.973 264 Y CA -1.132 56.739 58.100 -0.381 0.000 1.162 264 Y CB 0.843 38.648 38.460 -1.092 0.000 1.147 264 Y HN 0.413 nan 8.280 nan 0.000 0.456 265 L N 6.047 126.900 121.223 -0.617 0.000 2.275 265 L HA 0.227 4.573 4.340 0.010 0.000 0.288 265 L C 0.378 176.854 176.870 -0.656 0.000 1.046 265 L CA -0.453 54.124 54.840 -0.438 0.000 0.805 265 L CB 0.841 42.749 42.059 -0.251 0.000 1.193 265 L HN 0.742 nan 8.230 nan 0.000 0.426 266 N N 2.366 120.822 118.700 -0.407 0.000 2.223 266 N HA -0.115 4.631 4.740 0.010 0.000 0.271 266 N C 1.161 176.509 175.510 -0.270 0.000 1.315 266 N CA 0.666 53.546 53.050 -0.284 0.000 0.835 266 N CB 1.080 39.447 38.487 -0.199 0.000 1.066 266 N HN 0.765 nan 8.380 nan 0.000 0.486 267 A N 3.653 126.348 122.820 -0.209 0.000 2.054 267 A HA -0.177 4.150 4.320 0.010 0.000 0.223 267 A C 1.720 179.248 177.584 -0.094 0.000 1.169 267 A CA 2.237 54.192 52.037 -0.137 0.000 0.655 267 A CB -0.516 18.467 19.000 -0.029 0.000 0.812 267 A HN 0.789 nan 8.150 nan 0.000 0.462 268 G N -1.620 107.120 108.800 -0.100 0.000 2.865 268 G HA2 0.004 3.970 3.960 0.010 0.000 0.204 268 G HA3 0.004 3.970 3.960 0.010 0.000 0.204 268 G C 1.200 176.018 174.900 -0.138 0.000 1.140 268 G CA 0.540 45.590 45.100 -0.083 0.000 0.842 268 G HN 0.463 nan 8.290 nan 0.000 0.631 269 N N 0.999 119.585 118.700 -0.191 0.000 2.354 269 N HA 0.050 4.796 4.740 0.010 0.000 0.179 269 N C 1.843 177.183 175.510 -0.283 0.000 1.021 269 N CA 1.392 54.267 53.050 -0.292 0.000 0.887 269 N CB 0.371 38.709 38.487 -0.248 0.000 0.974 269 N HN 0.555 nan 8.380 nan 0.000 0.437 270 G N 1.432 110.102 108.800 -0.216 0.000 2.213 270 G HA2 -0.244 3.722 3.960 0.010 0.000 0.236 270 G HA3 -0.244 3.722 3.960 0.010 0.000 0.236 270 G C -0.275 174.447 174.900 -0.297 0.000 0.991 270 G CA 0.233 45.233 45.100 -0.167 0.000 0.629 270 G HN 0.516 nan 8.290 nan 0.000 0.517 271 D N 0.922 121.023 120.400 -0.497 0.000 2.455 271 D HA 0.240 4.886 4.640 0.010 0.000 0.241 271 D C 0.903 176.978 176.300 -0.376 0.000 1.138 271 D CA -0.174 53.358 54.000 -0.781 0.000 0.877 271 D CB 0.674 41.109 40.800 -0.609 0.000 1.187 271 D HN 0.410 nan 8.370 nan 0.000 0.451 272 M N 1.557 121.018 119.600 -0.232 0.000 2.238 272 M HA 0.015 4.501 4.480 0.010 0.000 0.350 272 M C -0.180 176.074 176.300 -0.077 0.000 1.321 272 M CA 0.096 55.381 55.300 -0.025 0.000 1.097 272 M CB 0.348 33.071 32.600 0.206 0.000 1.713 272 M HN 0.220 nan 8.290 nan 0.000 0.455 273 K N 3.145 123.453 120.400 -0.153 0.000 2.118 273 K HA 0.481 4.807 4.320 0.010 0.000 0.267 273 K C -0.238 176.264 176.600 -0.163 0.000 0.991 273 K CA -0.526 55.628 56.287 -0.222 0.000 0.916 273 K CB 1.367 33.570 32.500 -0.495 0.000 1.041 273 K HN 0.735 nan 8.250 nan 0.000 0.455 274 T N -1.944 112.553 114.554 -0.095 0.000 2.901 274 T HA 0.738 5.094 4.350 0.010 0.000 0.293 274 T C 0.335 174.989 174.700 -0.077 0.000 1.084 274 T CA -0.255 61.789 62.100 -0.094 0.000 1.008 274 T CB 1.796 70.636 68.868 -0.046 0.000 1.170 274 T HN 0.865 nan 8.240 nan 0.000 0.509 275 G N 0.130 108.753 108.800 -0.294 0.000 2.741 275 G HA2 -0.129 3.838 3.960 0.010 0.000 0.222 275 G HA3 -0.129 3.838 3.960 0.010 0.000 0.222 275 G C -0.805 174.064 174.900 -0.050 0.000 1.364 275 G CA -0.487 44.480 45.100 -0.222 0.000 0.866 275 G HN 0.958 nan 8.290 nan 0.000 0.555 276 W N 0.199 121.671 121.300 0.286 0.000 2.190 276 W HA 0.582 5.248 4.660 0.010 0.000 0.330 276 W C 0.715 177.548 176.519 0.522 0.000 1.299 276 W CA 0.803 58.361 57.345 0.356 0.000 1.215 276 W CB 0.478 30.040 29.460 0.170 0.000 1.147 276 W HN 0.644 nan 8.180 nan 0.000 0.563 277 F N 0.073 120.399 119.950 0.627 0.000 2.641 277 F HA 0.470 5.003 4.527 0.011 0.000 0.308 277 F C -1.009 174.705 175.800 -0.144 0.000 1.105 277 F CA -1.666 56.452 58.000 0.197 0.000 0.964 277 F CB 1.210 40.204 39.000 -0.010 0.000 1.294 277 F HN 0.275 nan 8.300 nan 0.000 0.442 278 Q N 1.655 121.176 119.800 -0.465 0.000 2.245 278 Q HA 0.769 5.115 4.340 0.010 0.000 0.256 278 Q C -1.650 174.192 176.000 -0.265 0.000 0.942 278 Q CA -1.073 54.292 55.803 -0.730 0.000 0.896 278 Q CB 2.457 30.504 28.738 -1.150 0.000 1.272 278 Q HN 0.739 nan 8.270 nan 0.000 0.442 279 V N 4.696 124.541 119.914 -0.114 0.000 2.501 279 V HA 0.233 4.359 4.120 0.010 0.000 0.277 279 V C -0.764 175.361 176.094 0.051 0.000 1.004 279 V CA -0.889 61.380 62.300 -0.052 0.000 0.862 279 V CB 1.291 33.032 31.823 -0.136 0.000 1.035 279 V HN 0.967 nan 8.190 nan 0.000 0.448 280 N N 3.891 122.584 118.700 -0.012 0.000 2.726 280 N HA -0.200 4.546 4.740 0.010 0.000 0.253 280 N C 1.234 176.730 175.510 -0.023 0.000 1.059 280 N CA 1.457 54.510 53.050 0.004 0.000 0.701 280 N CB -0.992 37.526 38.487 0.052 0.000 0.899 280 N HN 1.475 nan 8.380 nan 0.000 0.548 281 G N -0.674 108.073 108.800 -0.088 0.000 2.609 281 G HA2 -0.411 3.555 3.960 0.010 0.000 0.235 281 G HA3 -0.411 3.555 3.960 0.010 0.000 0.235 281 G C 0.177 174.983 174.900 -0.157 0.000 1.177 281 G CA 1.061 46.100 45.100 -0.101 0.000 0.707 281 G HN 0.545 nan 8.290 nan 0.000 0.513 282 K N 0.072 120.409 120.400 -0.105 0.000 2.382 282 K HA 0.331 4.657 4.320 0.010 0.000 0.275 282 K C -0.514 175.911 176.600 -0.291 0.000 1.009 282 K CA -0.159 56.037 56.287 -0.151 0.000 0.970 282 K CB 0.589 33.011 32.500 -0.130 0.000 0.934 282 K HN 0.321 nan 8.250 nan 0.000 0.479 283 W N 2.147 123.338 121.300 -0.182 0.000 2.417 283 W HA 0.298 4.964 4.660 0.011 0.000 0.317 283 W C -0.540 175.792 176.519 -0.312 0.000 1.121 283 W CA -0.151 57.156 57.345 -0.063 0.000 1.208 283 W CB 0.770 30.331 29.460 0.167 0.000 1.253 283 W HN 0.441 nan 8.180 nan 0.000 0.533 284 Y N 1.775 122.101 120.300 0.043 0.000 2.545 284 Y HA 0.417 4.973 4.550 0.011 0.000 0.348 284 Y C -1.108 174.482 175.900 -0.516 0.000 1.002 284 Y CA -1.712 56.205 58.100 -0.305 0.000 1.039 284 Y CB 1.614 39.674 38.460 -0.667 0.000 1.271 284 Y HN 0.300 nan 8.280 nan 0.000 0.467 285 Y N 1.370 121.358 120.300 -0.519 0.000 2.361 285 Y HA 0.813 5.370 4.550 0.011 0.000 0.337 285 Y C -1.076 174.572 175.900 -0.421 0.000 0.965 285 Y CA -1.107 56.514 58.100 -0.798 0.000 1.091 285 Y CB 1.244 38.704 38.460 -1.667 0.000 1.182 285 Y HN 0.740 nan 8.280 nan 0.000 0.450 286 A N 5.901 128.282 122.820 -0.732 0.000 2.330 286 A HA 0.573 4.899 4.320 0.010 0.000 0.327 286 A C -1.457 175.611 177.584 -0.861 0.000 1.155 286 A CA -0.553 51.179 52.037 -0.509 0.000 0.803 286 A CB 0.335 19.319 19.000 -0.028 0.000 1.208 286 A HN 0.863 nan 8.150 nan 0.000 0.477 287 Y N 0.922 121.022 120.300 -0.333 0.000 2.158 287 Y HA 0.108 4.665 4.550 0.010 0.000 0.365 287 Y C 2.196 177.995 175.900 -0.169 0.000 1.301 287 Y CA 0.847 58.821 58.100 -0.210 0.000 1.735 287 Y CB 0.524 38.945 38.460 -0.066 0.000 1.509 287 Y HN 0.801 nan 8.280 nan 0.000 0.657 288 S N -1.395 114.370 115.700 0.107 0.000 2.547 288 S HA -0.135 4.341 4.470 0.010 0.000 0.235 288 S C 1.357 175.957 174.600 0.001 0.000 0.980 288 S CA 0.862 59.086 58.200 0.041 0.000 0.941 288 S CB -0.659 62.574 63.200 0.055 0.000 0.763 288 S HN 0.643 nan 8.310 nan 0.000 0.532 289 S N -0.538 115.153 115.700 -0.015 0.000 2.524 289 S HA 0.551 5.027 4.470 0.010 0.000 0.215 289 S C 1.577 176.106 174.600 -0.118 0.000 0.986 289 S CA 0.421 58.545 58.200 -0.127 0.000 0.911 289 S CB -0.060 63.069 63.200 -0.119 0.000 0.805 289 S HN 1.263 nan 8.310 nan 0.000 0.501 290 G N 1.237 110.026 108.800 -0.019 0.000 2.254 290 G HA2 -0.119 3.847 3.960 0.010 0.000 0.225 290 G HA3 -0.119 3.847 3.960 0.010 0.000 0.225 290 G C 0.376 175.211 174.900 -0.107 0.000 1.003 290 G CA -0.219 44.919 45.100 0.064 0.000 0.622 290 G HN 1.411 nan 8.290 nan 0.000 0.507 291 A N 0.926 123.648 122.820 -0.164 0.000 2.561 291 A HA 0.481 4.807 4.320 0.010 0.000 0.251 291 A C 0.625 178.160 177.584 -0.080 0.000 1.062 291 A CA 0.765 52.649 52.037 -0.255 0.000 0.761 291 A CB 0.187 19.196 19.000 0.016 0.000 0.986 291 A HN 1.694 nan 8.150 nan 0.000 0.510 292 L N 3.479 124.653 121.223 -0.081 0.000 2.455 292 L HA 0.458 4.804 4.340 0.010 0.000 0.272 292 L C 0.727 177.612 176.870 0.025 0.000 1.174 292 L CA 0.527 55.399 54.840 0.054 0.000 0.869 292 L CB 0.476 42.681 42.059 0.244 0.000 1.130 292 L HN 0.808 nan 8.230 nan 0.000 0.474 293 A N 5.745 128.497 122.820 -0.113 0.000 2.409 293 A HA 0.595 4.922 4.320 0.010 0.000 0.262 293 A C -0.545 177.072 177.584 0.056 0.000 1.113 293 A CA 0.129 52.138 52.037 -0.047 0.000 0.790 293 A CB 0.126 18.994 19.000 -0.221 0.000 1.046 293 A HN 1.208 nan 8.150 nan 0.000 0.496 294 V N 0.340 120.321 119.914 0.112 0.000 2.888 294 V HA 0.661 4.787 4.120 0.010 0.000 0.309 294 V C -0.054 176.108 176.094 0.112 0.000 1.114 294 V CA -0.739 61.619 62.300 0.097 0.000 0.940 294 V CB 1.270 33.151 31.823 0.097 0.000 1.021 294 V HN 1.225 nan 8.190 nan 0.000 0.426 295 N N 0.903 119.670 118.700 0.112 0.000 2.669 295 N HA -0.175 4.571 4.740 0.010 0.000 0.266 295 N C -0.399 175.172 175.510 0.100 0.000 1.024 295 N CA 1.693 54.811 53.050 0.112 0.000 0.766 295 N CB -0.800 37.755 38.487 0.113 0.000 0.898 295 N HN 1.611 nan 8.380 nan 0.000 0.548 296 T N -1.544 113.074 114.554 0.105 0.000 2.663 296 T HA 0.641 4.997 4.350 0.010 0.000 0.302 296 T C -1.365 173.397 174.700 0.104 0.000 1.523 296 T CA 0.092 62.251 62.100 0.098 0.000 1.011 296 T CB 0.570 69.505 68.868 0.111 0.000 1.841 296 T HN 0.528 nan 8.240 nan 0.000 0.462 297 T N -0.325 114.283 114.554 0.091 0.000 2.887 297 T HA 0.757 5.113 4.350 0.010 0.000 0.288 297 T C -1.151 173.587 174.700 0.063 0.000 1.021 297 T CA -0.647 61.507 62.100 0.090 0.000 1.000 297 T CB 1.535 70.438 68.868 0.059 0.000 1.034 297 T HN 0.481 nan 8.240 nan 0.000 0.467 298 V N 2.929 122.878 119.914 0.059 0.000 2.349 298 V HA 0.348 4.475 4.120 0.010 0.000 0.284 298 V C -0.381 175.743 176.094 0.051 0.000 1.014 298 V CA -0.578 61.672 62.300 -0.083 0.000 0.826 298 V CB 0.653 32.200 31.823 -0.460 0.000 1.009 298 V HN 1.110 nan 8.190 nan 0.000 0.431 299 D N 4.390 124.795 120.400 0.008 0.000 2.911 299 D HA -0.202 4.444 4.640 0.010 0.000 0.227 299 D C 1.336 177.627 176.300 -0.016 0.000 1.164 299 D CA 2.139 56.163 54.000 0.039 0.000 0.782 299 D CB -1.124 39.740 40.800 0.106 0.000 1.094 299 D HN 1.290 nan 8.370 nan 0.000 0.425 300 G N -1.968 106.800 108.800 -0.054 0.000 2.284 300 G HA2 -0.324 3.642 3.960 0.010 0.000 0.216 300 G HA3 -0.324 3.642 3.960 0.010 0.000 0.216 300 G C 0.114 174.867 174.900 -0.246 0.000 1.009 300 G CA -0.069 44.912 45.100 -0.198 0.000 0.625 300 G HN 0.364 nan 8.290 nan 0.000 0.501 301 Y N 2.524 122.806 120.300 -0.031 0.000 2.335 301 Y HA 0.596 5.152 4.550 0.011 0.000 0.331 301 Y C 1.051 177.054 175.900 0.171 0.000 1.094 301 Y CA -0.008 58.097 58.100 0.007 0.000 1.253 301 Y CB 1.356 39.542 38.460 -0.456 0.000 1.203 301 Y HN 0.094 nan 8.280 nan 0.000 0.508 302 S N 2.938 118.886 115.700 0.414 0.000 2.545 302 S HA 0.500 4.976 4.470 0.010 0.000 0.275 302 S C -0.444 174.393 174.600 0.395 0.000 1.299 302 S CA -0.877 57.509 58.200 0.310 0.000 1.048 302 S CB 0.497 63.819 63.200 0.203 0.000 0.938 302 S HN 0.509 nan 8.310 nan 0.000 0.496 303 V N 2.020 122.088 119.914 0.256 0.000 2.540 303 V HA 0.565 4.691 4.120 0.010 0.000 0.302 303 V C 0.008 176.180 176.094 0.130 0.000 1.035 303 V CA -1.210 61.216 62.300 0.210 0.000 0.873 303 V CB 1.154 33.076 31.823 0.165 0.000 0.992 303 V HN 0.991 nan 8.190 nan 0.000 0.428 304 N N 3.079 121.831 118.700 0.086 0.000 2.385 304 N HA 0.188 4.934 4.740 0.010 0.000 0.291 304 N C 1.166 176.739 175.510 0.104 0.000 1.298 304 N CA -0.034 53.082 53.050 0.110 0.000 0.955 304 N CB 0.237 38.794 38.487 0.116 0.000 1.096 304 N HN 0.869 nan 8.380 nan 0.000 0.543 305 Y N -2.087 118.210 120.300 -0.004 0.000 2.421 305 Y HA 0.165 4.722 4.550 0.010 0.000 0.292 305 Y C 1.036 176.909 175.900 -0.045 0.000 1.136 305 Y CA 0.402 58.497 58.100 -0.008 0.000 1.255 305 Y CB -0.334 38.120 38.460 -0.010 0.000 0.991 305 Y HN 0.323 nan 8.280 nan 0.000 0.552 306 N N 0.302 118.612 118.700 -0.650 0.000 2.280 306 N HA 0.131 4.877 4.740 0.010 0.000 0.192 306 N C 1.453 176.786 175.510 -0.295 0.000 1.109 306 N CA 0.943 53.633 53.050 -0.599 0.000 0.855 306 N CB 0.795 38.859 38.487 -0.705 0.000 0.974 306 N HN 0.663 nan 8.380 nan 0.000 0.482 307 G N 1.075 109.788 108.800 -0.145 0.000 2.176 307 G HA2 -0.271 3.695 3.960 0.010 0.000 0.253 307 G HA3 -0.271 3.695 3.960 0.010 0.000 0.253 307 G C -0.116 174.757 174.900 -0.045 0.000 0.979 307 G CA -0.154 44.947 45.100 0.001 0.000 0.641 307 G HN 0.394 nan 8.290 nan 0.000 0.530 308 E N -0.623 119.457 120.200 -0.200 0.000 2.384 308 E HA 0.238 4.594 4.350 0.010 0.000 0.266 308 E C 0.134 176.720 176.600 -0.023 0.000 1.012 308 E CA -0.560 55.633 56.400 -0.345 0.000 0.901 308 E CB 0.548 30.065 29.700 -0.306 0.000 0.967 308 E HN 0.321 nan 8.360 nan 0.000 0.435 309 W N 6.093 127.315 121.300 -0.130 0.000 2.546 309 W HA 0.259 4.925 4.660 0.010 0.000 0.323 309 W C -0.813 175.700 176.519 -0.010 0.000 1.272 309 W CA -0.754 56.610 57.345 0.032 0.000 1.404 309 W CB -0.275 29.229 29.460 0.074 0.000 1.411 309 W HN 0.220 nan 8.180 nan 0.000 0.480 310 V N 4.670 124.549 119.914 -0.058 0.000 2.975 310 V HA 0.549 4.675 4.120 0.010 0.000 0.318 310 V C 0.186 176.132 176.094 -0.247 0.000 1.077 310 V CA -1.036 61.126 62.300 -0.231 0.000 1.000 310 V CB 1.424 33.209 31.823 -0.065 0.000 1.066 310 V HN 0.494 nan 8.190 nan 0.000 0.452 311 Q N 0.000 119.652 119.800 -0.247 0.000 2.315 311 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 311 Q CA 0.000 55.720 55.803 -0.138 0.000 1.022 311 Q CB 0.000 28.636 28.738 -0.170 0.000 1.108 311 Q HN 0.000 nan 8.270 nan 0.000 0.481