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 3gpj_1_Y DATA FIRST_RESID 1 DATA SEQUENCE TTTLAFRFQK GIIVAVDSRA TAGNWVASQT VKKVIEINPF LLGTMAGGAA DATA SEQUENCE DCQFWETWLG SQCRLHELRE KERISVAAAS KILSNLVYQY KGAGLSMGTM DATA SEQUENCE ICGYTEGPTI YYVDSDGTRL KGDIFCVGSG QTFAYGVLDS NYKWDLSVED DATA SEQUENCE ALYLGKRSIL AAAHRDAYSG GSVNLYHVTE DXGWIYHGNH DVGELFWKVK DATA SEQUENCE EEEGSFNNVI G 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.751 174.700 0.085 0.000 1.109 1 T CA 0.000 62.152 62.100 0.087 0.000 1.349 1 T CB 0.000 68.904 68.868 0.060 0.000 0.612 2 T N 2.751 117.347 114.554 0.070 0.000 2.928 2 T HA 0.778 5.128 4.350 0.000 0.000 0.296 2 T C -0.585 174.142 174.700 0.045 0.000 1.000 2 T CA -0.770 61.364 62.100 0.057 0.000 0.989 2 T CB 1.572 70.484 68.868 0.074 0.000 1.005 2 T HN 0.891 nan 8.240 nan 0.000 0.442 3 T N 2.167 116.738 114.554 0.029 0.000 2.916 3 T HA 0.784 5.134 4.350 0.000 0.000 0.298 3 T C -1.048 173.667 174.700 0.026 0.000 1.031 3 T CA -0.999 61.124 62.100 0.039 0.000 0.993 3 T CB 1.422 70.319 68.868 0.047 0.000 1.045 3 T HN 0.515 nan 8.240 nan 0.000 0.454 4 L N 0.112 121.366 121.223 0.052 0.000 2.434 4 L HA 1.032 5.372 4.340 0.000 0.000 0.260 4 L C -1.409 175.529 176.870 0.114 0.000 0.983 4 L CA -1.438 53.446 54.840 0.073 0.000 0.820 4 L CB 1.000 43.097 42.059 0.062 0.000 1.361 4 L HN 1.193 nan 8.230 nan 0.000 0.410 5 A N 3.153 126.069 122.820 0.159 0.000 2.437 5 A HA 0.859 5.179 4.320 0.000 0.000 0.293 5 A C -1.378 176.315 177.584 0.183 0.000 1.038 5 A CA -0.373 51.728 52.037 0.107 0.000 0.708 5 A CB 1.269 20.346 19.000 0.128 0.000 1.251 5 A HN 1.017 nan 8.150 nan 0.000 0.409 6 F N -0.122 119.869 119.950 0.068 0.000 2.588 6 F HA 0.855 5.383 4.527 0.000 0.000 0.310 6 F C -0.484 175.393 175.800 0.129 0.000 1.082 6 F CA -1.047 56.975 58.000 0.036 0.000 0.929 6 F CB 1.509 40.491 39.000 -0.030 0.000 1.254 6 F HN 0.567 nan 8.300 nan 0.000 0.455 7 R N 2.803 123.531 120.500 0.379 0.000 2.428 7 R HA 0.760 5.100 4.340 0.000 0.000 0.294 7 R C -1.272 175.256 176.300 0.380 0.000 1.000 7 R CA -0.565 55.739 56.100 0.341 0.000 0.960 7 R CB 1.283 31.787 30.300 0.340 0.000 1.076 7 R HN 0.867 nan 8.270 nan 0.000 0.475 8 F N -0.779 118.848 119.950 -0.539 0.000 2.831 8 F HA 0.235 4.762 4.527 0.000 0.000 0.318 8 F C -0.896 173.886 175.800 -1.696 0.000 1.174 8 F CA -1.491 55.723 58.000 -1.309 0.000 0.918 8 F CB 1.069 39.816 39.000 -0.421 0.000 1.364 8 F HN 0.244 nan 8.300 nan 0.000 0.475 9 Q N 2.670 121.187 119.800 -2.140 0.000 2.604 9 Q HA -0.065 4.275 4.340 0.000 0.000 0.307 9 Q C 0.289 175.760 176.000 -0.881 0.000 1.208 9 Q CA 0.338 55.549 55.803 -0.986 0.000 1.059 9 Q CB 0.411 28.902 28.738 -0.411 0.000 1.127 9 Q HN 0.740 nan 8.270 nan 0.000 0.425 10 K N 2.396 122.838 120.400 0.069 0.000 2.683 10 K HA -0.198 4.122 4.320 0.000 0.000 0.195 10 K C 0.818 177.452 176.600 0.057 0.000 1.044 10 K CA 1.245 57.565 56.287 0.054 0.000 0.911 10 K CB -0.674 31.852 32.500 0.043 0.000 0.769 10 K HN 0.702 nan 8.250 nan 0.000 0.518 11 G N -0.871 107.616 108.800 -0.522 0.000 3.359 11 G HA2 0.669 4.629 3.960 0.000 0.000 0.187 11 G HA3 0.669 4.629 3.960 0.000 0.000 0.187 11 G C -0.906 174.177 174.900 0.306 0.000 1.294 11 G CA -0.737 44.414 45.100 0.086 0.000 0.769 11 G HN 0.107 nan 8.290 nan 0.000 0.733 12 I N 0.964 121.793 120.570 0.430 0.000 2.647 12 I HA 0.418 4.588 4.170 0.000 0.000 0.295 12 I C -1.193 175.023 176.117 0.166 0.000 1.078 12 I CA -0.718 60.735 61.300 0.255 0.000 1.048 12 I CB 2.477 40.578 38.000 0.169 0.000 1.239 12 I HN 0.079 nan 8.210 nan 0.000 0.421 13 I N 5.939 126.296 120.570 -0.356 0.000 2.441 13 I HA 0.509 4.679 4.170 0.000 0.000 0.295 13 I C -0.352 175.569 176.117 -0.327 0.000 0.994 13 I CA -0.771 60.237 61.300 -0.486 0.000 1.144 13 I CB 1.876 39.159 38.000 -1.195 0.000 1.314 13 I HN 0.145 nan 8.210 nan 0.000 0.445 14 V N 4.960 124.849 119.914 -0.041 0.000 2.623 14 V HA 0.838 4.958 4.120 0.000 0.000 0.304 14 V C -0.219 175.956 176.094 0.135 0.000 1.054 14 V CA -0.548 61.781 62.300 0.048 0.000 0.882 14 V CB 1.866 33.737 31.823 0.079 0.000 1.002 14 V HN 0.906 nan 8.190 nan 0.000 0.424 15 A N 4.341 127.226 122.820 0.108 0.000 2.515 15 A HA 1.019 5.339 4.320 0.000 0.000 0.298 15 A C -0.914 176.734 177.584 0.107 0.000 1.059 15 A CA -0.464 51.650 52.037 0.127 0.000 0.698 15 A CB 2.257 21.314 19.000 0.094 0.000 1.289 15 A HN 1.716 nan 8.150 nan 0.000 0.404 16 V N -0.644 119.338 119.914 0.113 0.000 3.206 16 V HA 0.797 4.917 4.120 0.000 0.000 0.305 16 V C -0.691 175.449 176.094 0.078 0.000 1.257 16 V CA -0.509 61.843 62.300 0.086 0.000 1.057 16 V CB 1.841 33.713 31.823 0.081 0.000 1.075 16 V HN 1.071 nan 8.190 nan 0.000 0.443 17 D N 0.790 121.227 120.400 0.062 0.000 2.539 17 D HA 0.480 5.120 4.640 0.000 0.000 0.280 17 D C 0.303 176.629 176.300 0.044 0.000 1.208 17 D CA 0.161 54.191 54.000 0.050 0.000 1.088 17 D CB 1.846 42.672 40.800 0.043 0.000 1.149 17 D HN 1.257 nan 8.370 nan 0.000 0.596 18 S N -1.845 113.873 115.700 0.029 0.000 3.073 18 S HA 0.172 4.642 4.470 0.000 0.000 0.252 18 S C 0.128 174.731 174.600 0.006 0.000 0.953 18 S CA -0.823 57.389 58.200 0.021 0.000 1.105 18 S CB 0.046 63.258 63.200 0.020 0.000 1.070 18 S HN 0.542 nan 8.310 nan 0.000 0.574 19 R N 1.303 121.808 120.500 0.008 0.000 2.428 19 R HA 0.786 5.126 4.340 0.000 0.000 0.294 19 R C -0.790 175.512 176.300 0.002 0.000 1.000 19 R CA -0.117 55.980 56.100 -0.006 0.000 0.960 19 R CB 1.179 31.477 30.300 -0.002 0.000 1.076 19 R HN 0.395 nan 8.270 nan 0.000 0.475 20 A N 2.579 125.387 122.820 -0.019 0.000 2.371 20 A HA 0.596 4.917 4.320 0.000 0.000 0.311 20 A C -0.850 176.717 177.584 -0.028 0.000 1.068 20 A CA -0.655 51.375 52.037 -0.012 0.000 0.744 20 A CB 1.716 20.713 19.000 -0.006 0.000 1.239 20 A HN 0.836 nan 8.150 nan 0.000 0.435 21 T N -1.505 113.041 114.554 -0.014 0.000 2.887 21 T HA 0.824 5.174 4.350 0.000 0.000 0.292 21 T C -0.422 174.299 174.700 0.035 0.000 1.087 21 T CA -0.204 61.896 62.100 0.000 0.000 1.009 21 T CB 1.977 70.848 68.868 0.005 0.000 1.203 21 T HN 1.881 nan 8.240 nan 0.000 0.518 22 A N 0.530 123.427 122.820 0.128 0.000 2.984 22 A HA 0.813 5.133 4.320 0.000 0.000 0.320 22 A C 0.855 178.523 177.584 0.139 0.000 1.142 22 A CA 0.142 52.259 52.037 0.133 0.000 0.772 22 A CB -0.283 18.856 19.000 0.233 0.000 1.195 22 A HN 2.245 nan 8.150 nan 0.000 0.459 23 G N 2.051 110.871 108.800 0.033 0.000 2.509 23 G HA2 -0.293 3.667 3.960 0.000 0.000 0.256 23 G HA3 -0.293 3.667 3.960 0.000 0.000 0.256 23 G C 0.581 175.584 174.900 0.172 0.000 1.152 23 G CA 0.321 45.461 45.100 0.065 0.000 0.951 23 G HN 0.692 nan 8.290 nan 0.000 0.559 24 N N 0.396 119.238 118.700 0.236 0.000 2.422 24 N HA 0.039 4.779 4.740 0.000 0.000 0.181 24 N C 0.734 176.398 175.510 0.258 0.000 1.080 24 N CA 0.692 53.907 53.050 0.275 0.000 0.893 24 N CB 0.068 38.668 38.487 0.189 0.000 0.973 24 N HN 0.593 nan 8.380 nan 0.000 0.456 25 W N 2.719 124.061 121.300 0.071 0.000 2.356 25 W HA 0.226 4.886 4.660 0.000 0.000 0.311 25 W C -0.931 175.618 176.519 0.049 0.000 1.328 25 W CA -0.385 56.987 57.345 0.045 0.000 1.251 25 W CB 0.573 30.047 29.460 0.024 0.000 1.280 25 W HN -0.381 nan 8.180 nan 0.000 0.524 26 V N 8.965 128.494 119.914 -0.641 0.000 2.415 26 V HA 0.019 4.139 4.120 0.000 0.000 0.267 26 V C 1.232 176.705 176.094 -1.034 0.000 1.042 26 V CA 0.756 62.693 62.300 -0.605 0.000 1.000 26 V CB 0.321 31.882 31.823 -0.436 0.000 1.015 26 V HN 0.782 nan 8.190 nan 0.000 0.478 27 A N 4.340 126.862 122.820 -0.495 0.000 1.930 27 A HA 0.218 4.538 4.320 0.000 0.000 0.215 27 A C 1.145 178.650 177.584 -0.132 0.000 1.176 27 A CA 1.151 53.079 52.037 -0.182 0.000 0.632 27 A CB 0.155 19.210 19.000 0.091 0.000 0.819 27 A HN 0.771 nan 8.150 nan 0.000 0.445 28 S N -2.351 113.269 115.700 -0.134 0.000 2.552 28 S HA 0.435 4.905 4.470 0.000 0.000 0.272 28 S C -0.946 173.607 174.600 -0.079 0.000 1.150 28 S CA -0.558 57.591 58.200 -0.085 0.000 0.849 28 S CB 1.146 64.329 63.200 -0.028 0.000 1.113 28 S HN 0.248 nan 8.310 nan 0.000 0.458 29 Q N 1.463 121.225 119.800 -0.064 0.000 2.149 29 Q HA 0.156 4.496 4.340 0.000 0.000 0.221 29 Q C 0.321 176.307 176.000 -0.022 0.000 0.807 29 Q CA 0.268 56.042 55.803 -0.048 0.000 1.000 29 Q CB 1.203 29.907 28.738 -0.057 0.000 1.157 29 Q HN 0.816 nan 8.270 nan 0.000 0.487 30 T N -2.619 111.925 114.554 -0.017 0.000 3.374 30 T HA 0.398 4.748 4.350 0.000 0.000 0.267 30 T C 0.132 174.832 174.700 -0.000 0.000 0.996 30 T CA -0.266 61.831 62.100 -0.005 0.000 0.977 30 T CB -0.048 68.818 68.868 -0.004 0.000 1.149 30 T HN -0.207 nan 8.240 nan 0.000 0.517 31 V N 1.454 121.370 119.914 0.002 0.000 2.644 31 V HA 0.507 4.627 4.120 0.000 0.000 0.295 31 V C -0.082 176.019 176.094 0.010 0.000 1.053 31 V CA -0.963 61.340 62.300 0.005 0.000 0.987 31 V CB 1.409 33.236 31.823 0.007 0.000 1.006 31 V HN 0.327 nan 8.190 nan 0.000 0.472 32 K N 3.199 123.601 120.400 0.004 0.000 2.257 32 K HA 0.335 4.655 4.320 0.000 0.000 0.270 32 K C 0.611 177.211 176.600 0.001 0.000 1.098 32 K CA 0.014 56.303 56.287 0.003 0.000 0.943 32 K CB 0.455 32.942 32.500 -0.022 0.000 1.316 32 K HN 0.445 nan 8.250 nan 0.000 0.447 33 K N 0.650 121.060 120.400 0.018 0.000 2.487 33 K HA 0.076 4.396 4.320 0.000 0.000 0.192 33 K C -0.118 176.472 176.600 -0.016 0.000 1.027 33 K CA 0.201 56.495 56.287 0.012 0.000 1.054 33 K CB 0.335 32.853 32.500 0.030 0.000 0.824 33 K HN 0.140 nan 8.250 nan 0.000 0.510 34 V N 2.322 122.209 119.914 -0.044 0.000 2.384 34 V HA 0.313 4.433 4.120 0.000 0.000 0.287 34 V C -0.298 175.662 176.094 -0.223 0.000 1.020 34 V CA -0.729 61.469 62.300 -0.170 0.000 0.850 34 V CB 1.562 33.211 31.823 -0.290 0.000 0.987 34 V HN 0.086 nan 8.190 nan 0.000 0.436 35 I N 4.097 124.535 120.570 -0.220 0.000 2.330 35 I HA 0.341 4.511 4.170 0.000 0.000 0.289 35 I C 0.302 176.258 176.117 -0.268 0.000 1.001 35 I CA -0.368 60.819 61.300 -0.188 0.000 1.193 35 I CB 1.514 39.458 38.000 -0.093 0.000 1.345 35 I HN 0.628 nan 8.210 nan 0.000 0.461 36 E N 6.499 126.520 120.200 -0.299 0.000 1.814 36 E HA 0.152 4.502 4.350 0.000 0.000 0.264 36 E C 0.996 177.556 176.600 -0.067 0.000 1.179 36 E CA -0.082 56.133 56.400 -0.309 0.000 0.972 36 E CB 0.515 30.015 29.700 -0.332 0.000 1.077 36 E HN 0.608 nan 8.360 nan 0.000 0.417 37 I N 2.350 122.897 120.570 -0.039 0.000 2.264 37 I HA -0.290 3.880 4.170 0.000 0.000 0.248 37 I C 0.567 176.728 176.117 0.073 0.000 1.111 37 I CA 1.048 62.358 61.300 0.017 0.000 1.382 37 I CB -0.371 37.645 38.000 0.027 0.000 1.060 37 I HN 0.581 nan 8.210 nan 0.000 0.418 38 N N -2.941 115.856 118.700 0.161 0.000 4.104 38 N HA 0.079 4.819 4.740 0.000 0.000 0.214 38 N C -2.662 172.992 175.510 0.240 0.000 1.270 38 N CA -1.119 52.031 53.050 0.167 0.000 0.894 38 N CB 0.446 39.020 38.487 0.145 0.000 1.495 38 N HN -0.383 nan 8.380 nan 0.000 0.506 39 P HA -0.078 nan 4.420 nan 0.000 0.226 39 P C -0.510 176.154 177.300 -1.060 0.000 1.139 39 P CA 1.554 64.186 63.100 -0.779 0.000 0.777 39 P CB -0.215 30.822 31.700 -1.105 0.000 0.757 40 F N -4.269 115.777 119.950 0.159 0.000 2.974 40 F HA 0.269 4.796 4.527 0.000 0.000 0.357 40 F C 0.610 176.579 175.800 0.282 0.000 1.114 40 F CA -0.295 57.817 58.000 0.185 0.000 1.099 40 F CB 0.410 39.466 39.000 0.093 0.000 1.205 40 F HN -0.279 nan 8.300 nan 0.000 0.535 41 L N 2.107 123.591 121.223 0.436 0.000 2.385 41 L HA 0.622 4.962 4.340 0.000 0.000 0.273 41 L C -0.951 175.995 176.870 0.126 0.000 0.990 41 L CA -0.621 54.376 54.840 0.263 0.000 0.821 41 L CB 2.645 44.813 42.059 0.181 0.000 1.279 41 L HN -0.070 nan 8.230 nan 0.000 0.412 42 L N 2.008 123.248 121.223 0.028 0.000 2.354 42 L HA 0.768 5.108 4.340 0.000 0.000 0.269 42 L C 0.018 176.831 176.870 -0.095 0.000 1.005 42 L CA -0.645 54.093 54.840 -0.170 0.000 0.819 42 L CB 2.271 44.159 42.059 -0.286 0.000 1.311 42 L HN 0.652 nan 8.230 nan 0.000 0.423 43 G N 0.118 108.835 108.800 -0.139 0.000 2.683 43 G HA2 0.532 4.492 3.960 0.000 0.000 0.299 43 G HA3 0.532 4.492 3.960 0.000 0.000 0.299 43 G C -0.387 174.468 174.900 -0.075 0.000 1.432 43 G CA -0.323 44.740 45.100 -0.062 0.000 0.978 43 G HN 0.520 nan 8.290 nan 0.000 0.513 44 T N 0.044 114.581 114.554 -0.029 0.000 2.882 44 T HA 0.654 5.004 4.350 0.000 0.000 0.287 44 T C 0.247 174.954 174.700 0.011 0.000 1.014 44 T CA -0.656 61.437 62.100 -0.012 0.000 1.049 44 T CB 1.746 70.629 68.868 0.025 0.000 1.001 44 T HN 0.559 nan 8.240 nan 0.000 0.525 45 M N 2.124 121.734 119.600 0.018 0.000 2.067 45 M HA 0.602 5.082 4.480 0.000 0.000 0.286 45 M C -1.675 174.648 176.300 0.039 0.000 0.922 45 M CA -0.686 54.633 55.300 0.031 0.000 0.937 45 M CB 1.040 33.654 32.600 0.022 0.000 1.550 45 M HN 0.995 nan 8.290 nan 0.000 0.433 46 A N 3.743 126.592 122.820 0.047 0.000 2.427 46 A HA 0.978 5.298 4.320 0.000 0.000 0.298 46 A C -0.089 177.523 177.584 0.047 0.000 1.036 46 A CA 0.238 52.304 52.037 0.049 0.000 0.701 46 A CB 1.395 20.430 19.000 0.060 0.000 1.250 46 A HN 1.406 nan 8.150 nan 0.000 0.412 47 G N 0.566 109.386 108.800 0.034 0.000 2.301 47 G HA2 0.451 4.411 3.960 0.000 0.000 0.194 47 G HA3 0.451 4.411 3.960 0.000 0.000 0.194 47 G C 0.412 175.320 174.900 0.014 0.000 1.266 47 G CA 0.055 45.169 45.100 0.025 0.000 1.210 47 G HN 1.995 nan 8.290 nan 0.000 0.524 48 G N 0.486 109.294 108.800 0.014 0.000 2.361 48 G HA2 0.613 4.573 3.960 0.000 0.000 0.260 48 G HA3 0.613 4.573 3.960 0.000 0.000 0.260 48 G C 1.223 176.137 174.900 0.023 0.000 1.261 48 G CA 1.314 46.419 45.100 0.009 0.000 0.897 48 G HN 1.869 nan 8.290 nan 0.000 0.499 49 A N 3.683 126.513 122.820 0.016 0.000 1.829 49 A HA 0.079 4.399 4.320 0.000 0.000 0.216 49 A C 2.875 180.481 177.584 0.036 0.000 1.207 49 A CA 2.819 54.871 52.037 0.024 0.000 0.622 49 A CB -1.174 17.836 19.000 0.016 0.000 0.846 49 A HN 1.513 nan 8.150 nan 0.000 0.447 50 A N -0.094 122.737 122.820 0.018 0.000 1.881 50 A HA -0.352 3.968 4.320 0.000 0.000 0.219 50 A C 1.764 179.378 177.584 0.050 0.000 1.215 50 A CA 2.547 54.591 52.037 0.013 0.000 0.648 50 A CB -1.244 17.728 19.000 -0.047 0.000 0.832 50 A HN 0.538 nan 8.150 nan 0.000 0.455 51 D N -0.765 119.665 120.400 0.050 0.000 2.170 51 D HA -0.173 4.467 4.640 0.000 0.000 0.193 51 D C 2.040 178.499 176.300 0.266 0.000 1.004 51 D CA 1.665 55.762 54.000 0.162 0.000 0.860 51 D CB -0.725 40.143 40.800 0.114 0.000 0.931 51 D HN 0.505 nan 8.370 nan 0.000 0.448 52 C N -0.043 119.356 119.300 0.164 0.000 2.508 52 C HA -0.061 4.400 4.460 0.000 0.000 0.280 52 C C 2.718 177.802 174.990 0.157 0.000 1.262 52 C CA 0.543 59.658 59.018 0.161 0.000 1.706 52 C CB -0.969 26.826 27.740 0.092 0.000 2.078 52 C HN 0.436 nan 8.230 nan 0.000 0.480 53 Q N -0.214 119.649 119.800 0.105 0.000 2.112 53 Q HA -0.283 4.058 4.340 0.000 0.000 0.206 53 Q C 1.994 178.036 176.000 0.069 0.000 0.987 53 Q CA 2.201 58.047 55.803 0.070 0.000 0.858 53 Q CB -0.373 28.396 28.738 0.051 0.000 0.905 53 Q HN 0.701 nan 8.270 nan 0.000 0.420 54 F N -0.702 119.198 119.950 -0.083 0.000 2.074 54 F HA -0.126 4.401 4.527 0.000 0.000 0.293 54 F C 1.483 177.167 175.800 -0.192 0.000 1.116 54 F CA 1.643 59.508 58.000 -0.224 0.000 1.212 54 F CB -0.517 38.219 39.000 -0.441 0.000 0.998 54 F HN 0.142 nan 8.300 nan 0.000 0.471 55 W N 1.005 122.464 121.300 0.266 0.000 2.392 55 W HA -0.096 4.564 4.660 0.000 0.000 0.279 55 W C 2.332 178.985 176.519 0.223 0.000 1.225 55 W CA 1.114 58.583 57.345 0.207 0.000 1.233 55 W CB -0.279 29.271 29.460 0.150 0.000 1.122 55 W HN 0.106 nan 8.180 nan 0.000 0.561 56 E N -0.758 119.630 120.200 0.313 0.000 2.158 56 E HA -0.119 4.231 4.350 0.000 0.000 0.191 56 E C 1.998 178.660 176.600 0.105 0.000 0.982 56 E CA 1.392 57.911 56.400 0.198 0.000 0.823 56 E CB -0.207 29.559 29.700 0.110 0.000 0.766 56 E HN 0.130 nan 8.360 nan 0.000 0.468 57 T N 0.428 114.998 114.554 0.026 0.000 2.777 57 T HA -0.179 4.171 4.350 0.000 0.000 0.266 57 T C 1.212 175.888 174.700 -0.039 0.000 1.040 57 T CA 1.176 63.243 62.100 -0.055 0.000 1.141 57 T CB -0.347 68.435 68.868 -0.144 0.000 0.868 57 T HN 0.409 nan 8.240 nan 0.000 0.444 58 W N 1.712 122.866 121.300 -0.243 0.000 2.342 58 W HA -0.105 4.555 4.660 0.000 0.000 0.297 58 W C 1.814 178.333 176.519 -0.001 0.000 1.213 58 W CA 0.559 57.804 57.345 -0.167 0.000 1.251 58 W CB -0.652 28.720 29.460 -0.148 0.000 1.136 58 W HN 0.162 nan 8.180 nan 0.000 0.526 59 L N 1.580 122.840 121.223 0.063 0.000 2.042 59 L HA 0.015 4.355 4.340 0.000 0.000 0.210 59 L C 2.518 179.251 176.870 -0.228 0.000 1.076 59 L CA 2.715 57.449 54.840 -0.176 0.000 0.749 59 L CB -1.504 40.599 42.059 0.074 0.000 0.893 59 L HN 0.131 nan 8.230 nan 0.000 0.432 60 G N -1.611 107.119 108.800 -0.117 0.000 2.469 60 G HA2 -0.295 3.665 3.960 0.000 0.000 0.219 60 G HA3 -0.295 3.665 3.960 0.000 0.000 0.219 60 G C 1.581 176.399 174.900 -0.137 0.000 1.150 60 G CA 1.026 46.070 45.100 -0.094 0.000 0.763 60 G HN 0.502 nan 8.290 nan 0.000 0.561 61 S N 0.325 115.902 115.700 -0.205 0.000 2.383 61 S HA -0.092 4.378 4.470 0.000 0.000 0.227 61 S C 2.439 176.885 174.600 -0.257 0.000 1.026 61 S CA 1.176 59.252 58.200 -0.208 0.000 0.981 61 S CB -0.149 62.919 63.200 -0.220 0.000 0.818 61 S HN 0.340 nan 8.310 nan 0.000 0.472 62 Q N 0.481 120.019 119.800 -0.437 0.000 2.123 62 Q HA 0.035 4.375 4.340 0.000 0.000 0.199 62 Q C 2.476 178.369 176.000 -0.179 0.000 0.966 62 Q CA 0.821 56.394 55.803 -0.384 0.000 0.845 62 Q CB -1.050 27.296 28.738 -0.653 0.000 0.907 62 Q HN 0.550 nan 8.270 nan 0.000 0.439 63 C N 0.649 119.854 119.300 -0.158 0.000 2.440 63 C HA -0.074 4.386 4.460 0.000 0.000 0.278 63 C C 2.801 177.802 174.990 0.018 0.000 1.295 63 C CA 0.749 59.733 59.018 -0.056 0.000 1.738 63 C CB -0.708 27.004 27.740 -0.046 0.000 1.987 63 C HN 0.447 nan 8.230 nan 0.000 0.492 64 R N 0.922 121.412 120.500 -0.016 0.000 2.066 64 R HA -0.044 4.296 4.340 0.000 0.000 0.232 64 R C 1.838 178.143 176.300 0.009 0.000 1.131 64 R CA 1.617 57.720 56.100 0.005 0.000 0.955 64 R CB -1.069 29.220 30.300 -0.018 0.000 0.851 64 R HN 0.299 nan 8.270 nan 0.000 0.432 65 L N 0.257 121.472 121.223 -0.014 0.000 2.083 65 L HA -0.117 4.223 4.340 0.000 0.000 0.209 65 L C 2.222 179.100 176.870 0.012 0.000 1.083 65 L CA 2.282 57.115 54.840 -0.011 0.000 0.752 65 L CB -1.130 40.911 42.059 -0.030 0.000 0.899 65 L HN 0.445 nan 8.230 nan 0.000 0.433 66 H N -0.457 118.582 119.070 -0.052 0.000 2.387 66 H HA -0.131 4.425 4.556 0.000 0.000 0.299 66 H C 2.028 177.343 175.328 -0.022 0.000 1.090 66 H CA 2.020 58.046 56.048 -0.037 0.000 1.332 66 H CB 0.265 30.001 29.762 -0.043 0.000 1.386 66 H HN 0.462 nan 8.280 nan 0.000 0.516 67 E N 0.044 120.285 120.200 0.067 0.000 2.152 67 E HA -0.094 4.257 4.350 0.000 0.000 0.192 67 E C 2.297 178.873 176.600 -0.040 0.000 0.983 67 E CA 0.726 57.138 56.400 0.020 0.000 0.818 67 E CB 0.099 29.849 29.700 0.083 0.000 0.758 67 E HN 0.496 nan 8.360 nan 0.000 0.467 68 L N 0.482 121.686 121.223 -0.032 0.000 2.046 68 L HA -0.178 4.162 4.340 0.000 0.000 0.208 68 L C 2.672 179.505 176.870 -0.063 0.000 1.077 68 L CA 1.100 55.919 54.840 -0.035 0.000 0.747 68 L CB -0.175 41.870 42.059 -0.023 0.000 0.896 68 L HN 0.018 nan 8.230 nan 0.000 0.432 69 R N -0.148 120.293 120.500 -0.098 0.000 2.062 69 R HA -0.107 4.233 4.340 0.000 0.000 0.231 69 R C 1.766 177.975 176.300 -0.151 0.000 1.136 69 R CA 1.189 57.218 56.100 -0.120 0.000 0.948 69 R CB 0.081 30.297 30.300 -0.140 0.000 0.845 69 R HN 0.182 nan 8.270 nan 0.000 0.430 70 E N 0.486 120.536 120.200 -0.250 0.000 2.465 70 E HA 0.015 4.365 4.350 0.000 0.000 0.191 70 E C -0.330 176.197 176.600 -0.120 0.000 1.053 70 E CA 0.069 56.338 56.400 -0.219 0.000 0.869 70 E CB 0.437 29.913 29.700 -0.373 0.000 0.977 70 E HN 0.193 nan 8.360 nan 0.000 0.483 71 K N 1.310 121.656 120.400 -0.089 0.000 3.078 71 K HA -0.244 4.076 4.320 0.000 0.000 0.261 71 K C -0.024 176.559 176.600 -0.028 0.000 0.947 71 K CA 0.990 57.250 56.287 -0.044 0.000 0.702 71 K CB -1.080 31.399 32.500 -0.035 0.000 1.318 71 K HN 0.243 nan 8.250 nan 0.000 0.473 72 E N 0.077 120.266 120.200 -0.018 0.000 2.381 72 E HA 0.186 4.536 4.350 0.000 0.000 0.286 72 E C -1.105 175.537 176.600 0.070 0.000 0.960 72 E CA -0.915 55.494 56.400 0.015 0.000 0.793 72 E CB 1.302 31.011 29.700 0.016 0.000 1.225 72 E HN 0.238 nan 8.360 nan 0.000 0.420 73 R N 4.018 124.543 120.500 0.042 0.000 2.504 73 R HA 0.077 4.417 4.340 0.000 0.000 0.291 73 R C 0.401 176.753 176.300 0.086 0.000 0.974 73 R CA 0.178 56.308 56.100 0.050 0.000 1.077 73 R CB 0.196 30.456 30.300 -0.067 0.000 0.926 73 R HN 0.559 nan 8.270 nan 0.000 0.407 74 I N 3.619 124.254 120.570 0.108 0.000 2.692 74 I HA -0.041 4.129 4.170 0.000 0.000 0.284 74 I C 0.278 176.370 176.117 -0.041 0.000 1.159 74 I CA 0.275 61.553 61.300 -0.037 0.000 1.423 74 I CB 0.823 38.697 38.000 -0.209 0.000 1.380 74 I HN 0.778 nan 8.210 nan 0.000 0.580 75 S N 5.481 121.138 115.700 -0.070 0.000 2.592 75 S HA 0.161 4.631 4.470 0.000 0.000 0.271 75 S C 1.082 175.677 174.600 -0.008 0.000 1.326 75 S CA -0.757 57.436 58.200 -0.012 0.000 1.024 75 S CB 1.726 64.926 63.200 0.001 0.000 0.921 75 S HN 0.560 nan 8.310 nan 0.000 0.527 76 V N 2.878 122.833 119.914 0.068 0.000 2.287 76 V HA -0.220 3.900 4.120 0.000 0.000 0.248 76 V C 3.031 179.143 176.094 0.030 0.000 1.053 76 V CA 2.440 64.808 62.300 0.114 0.000 1.027 76 V CB -1.880 30.080 31.823 0.229 0.000 0.646 76 V HN 1.046 nan 8.190 nan 0.000 0.447 77 A N -0.086 122.763 122.820 0.047 0.000 1.940 77 A HA -0.156 4.164 4.320 0.000 0.000 0.219 77 A C 2.401 179.809 177.584 -0.294 0.000 1.176 77 A CA 2.375 54.277 52.037 -0.226 0.000 0.631 77 A CB -0.750 18.259 19.000 0.016 0.000 0.814 77 A HN 0.607 nan 8.150 nan 0.000 0.446 78 A N -0.341 122.379 122.820 -0.168 0.000 1.872 78 A HA 0.261 4.581 4.320 0.000 0.000 0.214 78 A C 2.530 180.003 177.584 -0.186 0.000 1.187 78 A CA 1.851 53.779 52.037 -0.181 0.000 0.614 78 A CB -1.087 17.791 19.000 -0.204 0.000 0.826 78 A HN 1.065 nan 8.150 nan 0.000 0.442 79 A N 0.588 123.310 122.820 -0.162 0.000 1.883 79 A HA -0.174 4.146 4.320 0.000 0.000 0.217 79 A C 2.542 180.059 177.584 -0.111 0.000 1.186 79 A CA 2.706 54.670 52.037 -0.122 0.000 0.624 79 A CB -1.120 17.842 19.000 -0.063 0.000 0.822 79 A HN 1.077 nan 8.150 nan 0.000 0.444 80 S N -0.573 115.025 115.700 -0.170 0.000 2.399 80 S HA -0.155 4.315 4.470 0.000 0.000 0.231 80 S C 1.846 176.319 174.600 -0.211 0.000 1.022 80 S CA 1.620 59.696 58.200 -0.208 0.000 0.983 80 S CB -0.266 62.683 63.200 -0.419 0.000 0.803 80 S HN 0.598 nan 8.310 nan 0.000 0.480 81 K N 0.637 120.900 120.400 -0.229 0.000 2.296 81 K HA 0.260 4.580 4.320 0.000 0.000 0.200 81 K C 1.883 178.441 176.600 -0.070 0.000 1.048 81 K CA 0.662 56.852 56.287 -0.161 0.000 0.966 81 K CB -0.199 32.204 32.500 -0.162 0.000 0.754 81 K HN 0.445 nan 8.250 nan 0.000 0.466 82 I N 0.684 121.226 120.570 -0.047 0.000 2.202 82 I HA -0.280 3.890 4.170 0.000 0.000 0.242 82 I C 2.124 178.335 176.117 0.156 0.000 1.091 82 I CA 0.661 61.986 61.300 0.042 0.000 1.368 82 I CB -0.188 37.801 38.000 -0.019 0.000 1.058 82 I HN 0.187 nan 8.210 nan 0.000 0.410 83 L N 0.394 121.692 121.223 0.125 0.000 1.994 83 L HA -0.231 4.109 4.340 0.000 0.000 0.208 83 L C 2.749 179.642 176.870 0.038 0.000 1.071 83 L CA 2.097 57.034 54.840 0.161 0.000 0.745 83 L CB -0.834 41.286 42.059 0.102 0.000 0.892 83 L HN 0.218 nan 8.230 nan 0.000 0.431 84 S N -0.388 115.301 115.700 -0.019 0.000 2.369 84 S HA -0.323 4.147 4.470 0.000 0.000 0.225 84 S C 1.884 176.478 174.600 -0.011 0.000 1.043 84 S CA 2.359 60.530 58.200 -0.048 0.000 1.074 84 S CB -0.648 62.499 63.200 -0.089 0.000 0.962 84 S HN 0.712 nan 8.310 nan 0.000 0.433 85 N N 0.865 119.564 118.700 -0.002 0.000 2.120 85 N HA -0.068 4.672 4.740 0.000 0.000 0.188 85 N C 1.896 177.427 175.510 0.035 0.000 1.024 85 N CA 1.184 54.248 53.050 0.024 0.000 0.852 85 N CB -0.268 38.229 38.487 0.015 0.000 1.003 85 N HN 0.300 nan 8.380 nan 0.000 0.424 86 L N 1.520 122.752 121.223 0.014 0.000 1.989 86 L HA -0.132 4.208 4.340 0.000 0.000 0.211 86 L C 2.124 178.877 176.870 -0.196 0.000 1.071 86 L CA 1.671 56.430 54.840 -0.135 0.000 0.749 86 L CB -1.062 40.832 42.059 -0.276 0.000 0.890 86 L HN 0.047 nan 8.230 nan 0.000 0.431 87 V N -0.384 119.415 119.914 -0.192 0.000 2.332 87 V HA -0.355 3.765 4.120 0.000 0.000 0.248 87 V C 2.460 178.532 176.094 -0.038 0.000 1.055 87 V CA 2.204 64.402 62.300 -0.170 0.000 1.038 87 V CB -0.663 31.072 31.823 -0.148 0.000 0.651 87 V HN 0.655 nan 8.190 nan 0.000 0.450 88 Y N 0.041 120.273 120.300 -0.112 0.000 2.421 88 Y HA -0.190 4.361 4.550 0.000 0.000 0.292 88 Y C 2.495 178.326 175.900 -0.116 0.000 1.136 88 Y CA 1.437 59.483 58.100 -0.091 0.000 1.255 88 Y CB 0.045 38.457 38.460 -0.080 0.000 0.991 88 Y HN 0.278 nan 8.280 nan 0.000 0.552 89 Q N -0.904 118.818 119.800 -0.131 0.000 2.291 89 Q HA -0.153 4.187 4.340 0.000 0.000 0.205 89 Q C 0.652 176.359 176.000 -0.489 0.000 0.970 89 Q CA 1.310 56.921 55.803 -0.319 0.000 0.876 89 Q CB -0.238 28.264 28.738 -0.393 0.000 0.935 89 Q HN 0.679 nan 8.270 nan 0.000 0.455 90 Y N 0.012 120.153 120.300 -0.265 0.000 2.555 90 Y HA 0.203 4.753 4.550 0.000 0.000 0.259 90 Y C 0.530 176.292 175.900 -0.231 0.000 1.179 90 Y CA -0.499 57.461 58.100 -0.232 0.000 1.230 90 Y CB 0.394 38.708 38.460 -0.243 0.000 1.146 90 Y HN -0.179 nan 8.280 nan 0.000 0.526 91 K N 0.572 120.846 120.400 -0.210 0.000 2.472 91 K HA 0.183 4.503 4.320 0.000 0.000 0.280 91 K C 1.232 177.739 176.600 -0.154 0.000 1.028 91 K CA 1.362 57.514 56.287 -0.225 0.000 1.045 91 K CB -0.073 32.157 32.500 -0.450 0.000 0.902 91 K HN 0.571 nan 8.250 nan 0.000 0.478 92 G N 2.449 111.195 108.800 -0.090 0.000 2.217 92 G HA2 -0.346 3.614 3.960 0.000 0.000 0.246 92 G HA3 -0.346 3.614 3.960 0.000 0.000 0.246 92 G C 0.809 175.688 174.900 -0.036 0.000 0.990 92 G CA 0.417 45.480 45.100 -0.062 0.000 0.627 92 G HN 0.758 nan 8.290 nan 0.000 0.522 93 A N -0.221 122.588 122.820 -0.018 0.000 2.067 93 A HA 0.528 4.848 4.320 0.000 0.000 0.217 93 A C 2.642 180.220 177.584 -0.010 0.000 1.156 93 A CA 2.436 54.479 52.037 0.010 0.000 0.683 93 A CB -0.375 18.679 19.000 0.090 0.000 0.808 93 A HN 2.488 nan 8.150 nan 0.000 0.455 94 G N -2.004 106.783 108.800 -0.022 0.000 2.205 94 G HA2 -0.123 3.837 3.960 0.000 0.000 0.180 94 G HA3 -0.123 3.837 3.960 0.000 0.000 0.180 94 G C 0.116 174.993 174.900 -0.039 0.000 1.004 94 G CA -0.080 45.002 45.100 -0.029 0.000 0.670 94 G HN 0.320 nan 8.290 nan 0.000 0.496 95 L N 1.215 122.405 121.223 -0.055 0.000 2.483 95 L HA 0.488 4.828 4.340 0.000 0.000 0.275 95 L C 0.798 177.646 176.870 -0.036 0.000 1.220 95 L CA 0.757 55.559 54.840 -0.064 0.000 0.833 95 L CB 1.298 43.284 42.059 -0.122 0.000 1.102 95 L HN 0.236 nan 8.230 nan 0.000 0.490 96 S N 4.880 120.571 115.700 -0.016 0.000 2.721 96 S HA 0.652 5.122 4.470 0.000 0.000 0.264 96 S C -0.747 173.860 174.600 0.013 0.000 1.161 96 S CA -0.796 57.401 58.200 -0.004 0.000 1.113 96 S CB 0.354 63.552 63.200 -0.004 0.000 1.079 96 S HN 0.542 nan 8.310 nan 0.000 0.479 97 M N 2.771 122.376 119.600 0.010 0.000 2.365 97 M HA 0.676 5.156 4.480 0.000 0.000 0.287 97 M C -0.552 175.754 176.300 0.009 0.000 1.154 97 M CA -0.848 54.465 55.300 0.022 0.000 0.941 97 M CB 1.596 34.218 32.600 0.038 0.000 1.704 97 M HN 0.517 nan 8.290 nan 0.000 0.479 98 G N 1.213 110.037 108.800 0.040 0.000 2.644 98 G HA2 0.625 4.585 3.960 0.000 0.000 0.300 98 G HA3 0.625 4.585 3.960 0.000 0.000 0.300 98 G C -1.292 173.650 174.900 0.070 0.000 1.395 98 G CA -0.399 44.749 45.100 0.080 0.000 0.964 98 G HN 0.870 nan 8.290 nan 0.000 0.511 99 T N 0.948 115.502 114.554 -0.001 0.000 2.883 99 T HA 0.739 5.089 4.350 0.000 0.000 0.296 99 T C -0.804 173.911 174.700 0.025 0.000 1.117 99 T CA -0.615 61.498 62.100 0.022 0.000 1.006 99 T CB 1.704 70.577 68.868 0.007 0.000 1.191 99 T HN 0.343 nan 8.240 nan 0.000 0.508 100 M N 3.248 122.881 119.600 0.054 0.000 2.321 100 M HA 0.598 5.078 4.480 0.000 0.000 0.315 100 M C -1.262 175.083 176.300 0.074 0.000 1.052 100 M CA -0.722 54.625 55.300 0.079 0.000 0.936 100 M CB 1.756 34.425 32.600 0.114 0.000 1.639 100 M HN 0.409 nan 8.290 nan 0.000 0.433 101 I N 3.301 123.940 120.570 0.115 0.000 2.354 101 I HA 0.358 4.528 4.170 0.000 0.000 0.286 101 I C -1.061 175.161 176.117 0.174 0.000 1.007 101 I CA -0.448 60.925 61.300 0.122 0.000 1.167 101 I CB 0.715 38.786 38.000 0.119 0.000 1.320 101 I HN 0.670 nan 8.210 nan 0.000 0.458 102 C N 4.834 124.215 119.300 0.134 0.000 2.408 102 C HA 0.959 5.419 4.460 0.000 0.000 0.321 102 C C 0.692 175.788 174.990 0.177 0.000 1.245 102 C CA -0.528 58.583 59.018 0.154 0.000 1.523 102 C CB 0.885 28.700 27.740 0.124 0.000 2.178 102 C HN 0.985 nan 8.230 nan 0.000 0.488 103 G N 0.620 109.541 108.800 0.201 0.000 2.687 103 G HA2 0.630 4.590 3.960 0.000 0.000 0.291 103 G HA3 0.630 4.590 3.960 0.000 0.000 0.291 103 G C -2.342 172.716 174.900 0.264 0.000 1.420 103 G CA -0.245 45.006 45.100 0.251 0.000 0.796 103 G HN 0.509 nan 8.290 nan 0.000 0.485 104 Y N 1.291 121.689 120.300 0.163 0.000 2.535 104 Y HA 0.456 5.006 4.550 0.000 0.000 0.341 104 Y C 1.069 176.994 175.900 0.042 0.000 1.041 104 Y CA -0.538 57.631 58.100 0.114 0.000 1.307 104 Y CB 1.097 39.631 38.460 0.123 0.000 1.095 104 Y HN 0.791 nan 8.280 nan 0.000 0.534 105 T N -1.077 113.660 114.554 0.305 0.000 3.535 105 T HA 0.124 4.474 4.350 0.000 0.000 0.223 105 T C 0.956 175.780 174.700 0.206 0.000 0.933 105 T CA 1.025 63.224 62.100 0.165 0.000 1.445 105 T CB -0.118 68.798 68.868 0.079 0.000 1.286 105 T HN 0.487 nan 8.240 nan 0.000 0.436 106 E N 1.060 121.298 120.200 0.063 0.000 3.820 106 E HA -0.279 4.071 4.350 0.000 0.000 0.244 106 E C 1.135 177.731 176.600 -0.006 0.000 0.698 106 E CA 1.258 57.685 56.400 0.045 0.000 0.976 106 E CB -2.067 27.675 29.700 0.069 0.000 1.529 106 E HN 1.163 nan 8.360 nan 0.000 0.419 107 G N 0.225 109.008 108.800 -0.029 0.000 2.553 107 G HA2 -0.257 3.703 3.960 0.000 0.000 0.242 107 G HA3 -0.257 3.703 3.960 0.000 0.000 0.242 107 G C -2.604 171.911 174.900 -0.642 0.000 1.277 107 G CA -0.311 44.608 45.100 -0.302 0.000 0.910 107 G HN 0.125 nan 8.290 nan 0.000 0.576 108 P HA 0.469 nan 4.420 nan 0.000 0.276 108 P C -0.306 176.926 177.300 -0.112 0.000 1.235 108 P CA 0.498 63.334 63.100 -0.440 0.000 0.772 108 P CB 1.284 32.841 31.700 -0.238 0.000 0.871 109 T N 3.607 118.151 114.554 -0.017 0.000 2.933 109 T HA 0.631 4.981 4.350 0.000 0.000 0.305 109 T C -0.512 174.235 174.700 0.078 0.000 1.092 109 T CA -0.368 61.748 62.100 0.026 0.000 1.008 109 T CB 0.902 69.804 68.868 0.058 0.000 1.102 109 T HN 0.143 nan 8.240 nan 0.000 0.469 110 I N 2.249 122.838 120.570 0.031 0.000 2.534 110 I HA 0.462 4.632 4.170 0.000 0.000 0.288 110 I C -1.565 174.586 176.117 0.056 0.000 1.077 110 I CA -0.913 60.467 61.300 0.133 0.000 1.051 110 I CB 1.914 40.056 38.000 0.235 0.000 1.234 110 I HN 0.573 nan 8.210 nan 0.000 0.425 111 Y N 4.930 125.336 120.300 0.178 0.000 2.376 111 Y HA 0.380 4.930 4.550 0.000 0.000 0.340 111 Y C -0.589 175.290 175.900 -0.034 0.000 0.965 111 Y CA -0.664 57.498 58.100 0.103 0.000 1.078 111 Y CB 1.938 40.427 38.460 0.048 0.000 1.193 111 Y HN 0.429 nan 8.280 nan 0.000 0.452 112 Y N 3.720 123.890 120.300 -0.218 0.000 2.341 112 Y HA 0.676 5.226 4.550 0.000 0.000 0.340 112 Y C -1.427 174.374 175.900 -0.165 0.000 0.997 112 Y CA -1.218 56.605 58.100 -0.462 0.000 1.149 112 Y CB 0.746 38.487 38.460 -1.198 0.000 1.171 112 Y HN 0.329 nan 8.280 nan 0.000 0.494 113 V N 7.363 126.856 119.914 -0.701 0.000 2.525 113 V HA 0.342 4.462 4.120 0.000 0.000 0.299 113 V C -1.118 174.609 176.094 -0.611 0.000 1.034 113 V CA -0.756 61.196 62.300 -0.580 0.000 0.863 113 V CB 1.639 33.321 31.823 -0.235 0.000 0.999 113 V HN 0.843 nan 8.190 nan 0.000 0.423 114 D N 2.364 122.422 120.400 -0.569 0.000 2.419 114 D HA 0.299 4.939 4.640 0.000 0.000 0.234 114 D C 0.926 177.142 176.300 -0.140 0.000 1.014 114 D CA -0.408 53.418 54.000 -0.289 0.000 0.919 114 D CB 1.760 42.452 40.800 -0.181 0.000 1.366 114 D HN 0.374 nan 8.370 nan 0.000 0.490 115 S N -0.427 115.227 115.700 -0.075 0.000 2.584 115 S HA -0.138 4.332 4.470 0.000 0.000 0.240 115 S C 0.665 175.247 174.600 -0.031 0.000 0.975 115 S CA 0.470 58.635 58.200 -0.059 0.000 0.949 115 S CB -0.326 62.844 63.200 -0.049 0.000 0.761 115 S HN 0.439 nan 8.310 nan 0.000 0.536 116 D N 1.278 121.668 120.400 -0.016 0.000 2.305 116 D HA 0.241 4.881 4.640 0.000 0.000 0.206 116 D C 1.632 177.970 176.300 0.063 0.000 0.974 116 D CA 1.128 55.141 54.000 0.021 0.000 0.871 116 D CB -0.014 40.810 40.800 0.039 0.000 0.947 116 D HN 0.578 nan 8.370 nan 0.000 0.516 117 G N -0.539 108.285 108.800 0.040 0.000 2.184 117 G HA2 -0.217 3.743 3.960 0.000 0.000 0.206 117 G HA3 -0.217 3.743 3.960 0.000 0.000 0.206 117 G C 0.440 175.342 174.900 0.002 0.000 0.995 117 G CA 0.135 45.292 45.100 0.095 0.000 0.651 117 G HN 0.253 nan 8.290 nan 0.000 0.511 118 T N 1.190 115.727 114.554 -0.029 0.000 2.799 118 T HA 0.479 4.829 4.350 0.000 0.000 0.296 118 T C 0.331 174.950 174.700 -0.135 0.000 0.947 118 T CA 0.378 62.459 62.100 -0.031 0.000 1.141 118 T CB 1.135 70.033 68.868 0.051 0.000 0.891 118 T HN 0.523 nan 8.240 nan 0.000 0.533 119 R N 3.864 124.339 120.500 -0.042 0.000 2.476 119 R HA 0.630 4.970 4.340 0.000 0.000 0.305 119 R C -1.564 174.819 176.300 0.138 0.000 0.965 119 R CA -0.602 55.487 56.100 -0.018 0.000 0.867 119 R CB 0.626 30.906 30.300 -0.034 0.000 1.176 119 R HN 0.560 nan 8.270 nan 0.000 0.447 120 L N 3.528 124.886 121.223 0.225 0.000 2.431 120 L HA 0.508 4.848 4.340 0.000 0.000 0.266 120 L C -0.827 176.250 176.870 0.345 0.000 0.978 120 L CA -0.962 54.069 54.840 0.319 0.000 0.822 120 L CB 2.433 44.725 42.059 0.388 0.000 1.310 120 L HN 0.538 nan 8.230 nan 0.000 0.409 121 K N 1.224 121.756 120.400 0.220 0.000 2.159 121 K HA 0.827 5.147 4.320 0.000 0.000 0.266 121 K C -0.407 176.284 176.600 0.151 0.000 0.975 121 K CA -0.272 55.953 56.287 -0.103 0.000 0.865 121 K CB 1.817 34.086 32.500 -0.385 0.000 1.087 121 K HN 0.765 nan 8.250 nan 0.000 0.446 122 G N 1.763 110.651 108.800 0.146 0.000 2.559 122 G HA2 0.118 4.078 3.960 0.000 0.000 0.291 122 G HA3 0.118 4.078 3.960 0.000 0.000 0.291 122 G C -0.819 173.987 174.900 -0.158 0.000 1.424 122 G CA -0.576 44.441 45.100 -0.140 0.000 0.786 122 G HN 0.593 nan 8.290 nan 0.000 0.485 123 D N -0.829 119.444 120.400 -0.212 0.000 2.240 123 D HA 0.164 4.804 4.640 0.000 0.000 0.206 123 D C 0.786 177.015 176.300 -0.118 0.000 0.963 123 D CA 1.073 55.041 54.000 -0.053 0.000 0.863 123 D CB 0.815 41.635 40.800 0.033 0.000 0.973 123 D HN 0.261 nan 8.370 nan 0.000 0.501 124 I N -0.101 120.255 120.570 -0.357 0.000 2.619 124 I HA 0.347 4.517 4.170 0.000 0.000 0.292 124 I C -1.287 174.596 176.117 -0.390 0.000 1.100 124 I CA -0.681 60.480 61.300 -0.232 0.000 1.043 124 I CB 2.426 40.278 38.000 -0.246 0.000 1.239 124 I HN -0.303 nan 8.210 nan 0.000 0.420 125 F N 4.071 124.097 119.950 0.128 0.000 2.604 125 F HA 0.402 4.929 4.527 0.000 0.000 0.316 125 F C -0.716 175.058 175.800 -0.042 0.000 1.136 125 F CA -0.593 57.462 58.000 0.091 0.000 0.989 125 F CB 1.924 40.963 39.000 0.065 0.000 1.258 125 F HN 0.303 nan 8.300 nan 0.000 0.451 126 C N 3.600 122.858 119.300 -0.070 0.000 2.340 126 C HA 0.831 5.291 4.460 0.000 0.000 0.323 126 C C -0.536 174.303 174.990 -0.252 0.000 1.260 126 C CA -0.892 57.864 59.018 -0.438 0.000 1.464 126 C CB 1.021 27.958 27.740 -1.338 0.000 2.156 126 C HN 0.523 nan 8.230 nan 0.000 0.476 127 V N 3.191 123.048 119.914 -0.094 0.000 2.656 127 V HA 1.014 5.134 4.120 0.000 0.000 0.307 127 V C 0.327 176.425 176.094 0.006 0.000 1.051 127 V CA 0.396 62.685 62.300 -0.019 0.000 0.893 127 V CB 1.517 33.384 31.823 0.073 0.000 0.999 127 V HN 1.353 nan 8.190 nan 0.000 0.426 128 G N 2.689 111.504 108.800 0.025 0.000 2.340 128 G HA2 0.118 4.078 3.960 0.000 0.000 0.527 128 G HA3 0.118 4.078 3.960 0.000 0.000 0.527 128 G C 0.385 175.321 174.900 0.060 0.000 1.381 128 G CA -0.049 45.079 45.100 0.048 0.000 1.001 128 G HN 1.281 nan 8.290 nan 0.000 0.626 129 S N -1.206 114.552 115.700 0.097 0.000 2.537 129 S HA 0.174 4.644 4.470 0.000 0.000 0.240 129 S C 1.870 176.572 174.600 0.171 0.000 0.981 129 S CA 1.864 60.150 58.200 0.142 0.000 0.948 129 S CB 0.165 63.498 63.200 0.222 0.000 0.759 129 S HN 2.047 nan 8.310 nan 0.000 0.531 130 G N 1.124 110.019 108.800 0.159 0.000 3.377 130 G HA2 0.187 4.147 3.960 0.000 0.000 0.257 130 G HA3 0.187 4.147 3.960 0.000 0.000 0.257 130 G C 1.182 176.151 174.900 0.115 0.000 1.038 130 G CA 0.137 45.396 45.100 0.265 0.000 0.809 130 G HN 0.645 nan 8.290 nan 0.000 0.526 131 Q N 1.062 120.849 119.800 -0.022 0.000 2.096 131 Q HA -0.257 4.083 4.340 0.000 0.000 0.208 131 Q C 2.261 178.148 176.000 -0.189 0.000 0.993 131 Q CA 2.411 58.106 55.803 -0.180 0.000 0.862 131 Q CB -1.422 27.203 28.738 -0.189 0.000 0.915 131 Q HN 0.351 nan 8.270 nan 0.000 0.416 132 T N -1.238 113.232 114.554 -0.139 0.000 2.720 132 T HA -0.159 4.191 4.350 0.000 0.000 0.268 132 T C 1.536 176.154 174.700 -0.138 0.000 1.037 132 T CA 1.330 63.362 62.100 -0.114 0.000 1.144 132 T CB -0.570 68.094 68.868 -0.340 0.000 0.864 132 T HN 0.300 nan 8.240 nan 0.000 0.444 133 F N 2.600 122.587 119.950 0.062 0.000 2.102 133 F HA 0.227 4.754 4.527 0.000 0.000 0.298 133 F C 3.041 178.867 175.800 0.044 0.000 1.105 133 F CA 0.393 58.427 58.000 0.056 0.000 1.239 133 F CB -1.329 37.701 39.000 0.051 0.000 0.991 133 F HN 0.283 nan 8.300 nan 0.000 0.474 134 A N -0.756 122.161 122.820 0.162 0.000 1.877 134 A HA -0.213 4.107 4.320 0.000 0.000 0.216 134 A C 2.151 179.770 177.584 0.057 0.000 1.186 134 A CA 1.441 53.514 52.037 0.060 0.000 0.620 134 A CB -1.522 17.453 19.000 -0.042 0.000 0.822 134 A HN 0.465 nan 8.150 nan 0.000 0.443 135 Y N -0.045 120.267 120.300 0.020 0.000 2.114 135 Y HA -0.251 4.299 4.550 0.000 0.000 0.282 135 Y C 2.845 178.734 175.900 -0.020 0.000 1.165 135 Y CA 0.597 58.684 58.100 -0.021 0.000 1.148 135 Y CB -0.591 37.841 38.460 -0.047 0.000 0.972 135 Y HN 0.419 nan 8.280 nan 0.000 0.504 136 G N -0.174 108.732 108.800 0.177 0.000 2.553 136 G HA2 -0.321 3.639 3.960 0.000 0.000 0.218 136 G HA3 -0.321 3.639 3.960 0.000 0.000 0.218 136 G C 1.683 176.626 174.900 0.071 0.000 1.195 136 G CA 1.805 46.967 45.100 0.104 0.000 0.779 136 G HN 0.269 nan 8.290 nan 0.000 0.577 137 V N 0.701 120.658 119.914 0.071 0.000 2.223 137 V HA -0.141 3.979 4.120 0.000 0.000 0.244 137 V C 2.671 178.770 176.094 0.008 0.000 1.045 137 V CA 1.779 64.095 62.300 0.026 0.000 1.000 137 V CB -0.749 31.084 31.823 0.017 0.000 0.635 137 V HN 0.350 nan 8.190 nan 0.000 0.445 138 L N 0.575 121.804 121.223 0.010 0.000 1.963 138 L HA -0.263 4.077 4.340 0.000 0.000 0.220 138 L C 2.275 179.132 176.870 -0.021 0.000 1.076 138 L CA 2.380 57.197 54.840 -0.038 0.000 0.772 138 L CB -1.170 40.872 42.059 -0.028 0.000 0.892 138 L HN 0.366 nan 8.230 nan 0.000 0.435 139 D N -0.637 119.775 120.400 0.020 0.000 2.170 139 D HA -0.198 4.442 4.640 0.000 0.000 0.193 139 D C 2.062 178.370 176.300 0.013 0.000 1.004 139 D CA 1.884 55.884 54.000 -0.001 0.000 0.860 139 D CB -0.169 40.620 40.800 -0.018 0.000 0.931 139 D HN 0.622 nan 8.370 nan 0.000 0.448 140 S N -0.848 114.858 115.700 0.009 0.000 2.631 140 S HA 0.069 4.539 4.470 0.000 0.000 0.217 140 S C 0.886 175.486 174.600 0.001 0.000 0.958 140 S CA -0.062 58.141 58.200 0.005 0.000 0.920 140 S CB 0.163 63.362 63.200 -0.001 0.000 0.776 140 S HN 0.082 nan 8.310 nan 0.000 0.517 141 N N -0.474 118.224 118.700 -0.002 0.000 2.082 141 N HA 0.230 4.970 4.740 0.000 0.000 0.228 141 N C -0.819 174.661 175.510 -0.049 0.000 1.341 141 N CA -0.437 52.597 53.050 -0.025 0.000 0.873 141 N CB 0.398 38.865 38.487 -0.033 0.000 1.137 141 N HN 0.513 nan 8.380 nan 0.000 0.505 142 Y N 1.739 121.945 120.300 -0.157 0.000 2.319 142 Y HA 0.497 5.047 4.550 0.000 0.000 0.328 142 Y C -0.676 175.179 175.900 -0.076 0.000 1.133 142 Y CA 0.058 58.036 58.100 -0.205 0.000 1.265 142 Y CB 0.521 38.822 38.460 -0.264 0.000 1.218 142 Y HN -0.249 nan 8.280 nan 0.000 0.508 143 K N 5.880 125.747 120.400 -0.888 0.000 2.543 143 K HA 0.055 4.375 4.320 0.000 0.000 0.255 143 K C -0.442 175.763 176.600 -0.659 0.000 0.934 143 K CA -0.677 55.284 56.287 -0.544 0.000 0.810 143 K CB 0.613 32.992 32.500 -0.201 0.000 1.315 143 K HN 0.833 nan 8.250 nan 0.000 0.433 144 W N 3.576 124.622 121.300 -0.423 0.000 2.468 144 W HA -0.091 4.569 4.660 0.000 0.000 0.262 144 W C -0.732 175.785 176.519 -0.003 0.000 1.241 144 W CA 1.405 58.676 57.345 -0.124 0.000 1.232 144 W CB 0.484 29.959 29.460 0.026 0.000 1.124 144 W HN 0.541 nan 8.180 nan 0.000 0.597 145 D N 1.965 122.395 120.400 0.049 0.000 3.072 145 D HA 0.100 4.740 4.640 0.000 0.000 0.250 145 D C -0.487 175.835 176.300 0.036 0.000 1.304 145 D CA 0.083 54.117 54.000 0.056 0.000 0.861 145 D CB 0.165 41.016 40.800 0.085 0.000 1.062 145 D HN -0.065 nan 8.370 nan 0.000 0.481 146 L N 1.111 122.398 121.223 0.107 0.000 2.325 146 L HA 0.149 4.489 4.340 0.000 0.000 0.279 146 L C 0.980 178.007 176.870 0.261 0.000 1.054 146 L CA -0.608 54.311 54.840 0.131 0.000 0.804 146 L CB 1.550 43.626 42.059 0.028 0.000 1.200 146 L HN -0.018 nan 8.230 nan 0.000 0.436 147 S N 1.505 117.289 115.700 0.140 0.000 2.576 147 S HA 0.150 4.620 4.470 0.000 0.000 0.276 147 S C 1.308 176.035 174.600 0.212 0.000 1.339 147 S CA -0.754 57.528 58.200 0.136 0.000 1.039 147 S CB 0.874 64.107 63.200 0.055 0.000 0.902 147 S HN 0.358 nan 8.310 nan 0.000 0.516 148 V N 2.213 122.258 119.914 0.219 0.000 2.636 148 V HA -0.198 3.922 4.120 0.000 0.000 0.258 148 V C 2.633 178.689 176.094 -0.063 0.000 1.092 148 V CA 2.418 64.800 62.300 0.137 0.000 1.110 148 V CB -1.197 30.638 31.823 0.019 0.000 0.685 148 V HN 1.043 nan 8.190 nan 0.000 0.481 149 E N -0.323 119.866 120.200 -0.017 0.000 2.076 149 E HA -0.190 4.160 4.350 0.000 0.000 0.190 149 E C 1.776 178.361 176.600 -0.024 0.000 0.979 149 E CA 1.183 57.556 56.400 -0.045 0.000 0.807 149 E CB 0.049 29.737 29.700 -0.021 0.000 0.761 149 E HN 0.598 nan 8.360 nan 0.000 0.454 150 D N 0.204 120.602 120.400 -0.002 0.000 2.149 150 D HA -0.048 4.592 4.640 0.000 0.000 0.201 150 D C 1.733 178.042 176.300 0.015 0.000 0.972 150 D CA 1.141 55.152 54.000 0.018 0.000 0.835 150 D CB -0.216 40.584 40.800 -0.001 0.000 0.966 150 D HN 0.236 nan 8.370 nan 0.000 0.476 151 A N 0.711 123.483 122.820 -0.080 0.000 1.902 151 A HA -0.121 4.199 4.320 0.000 0.000 0.217 151 A C 2.307 179.871 177.584 -0.034 0.000 1.181 151 A CA 0.857 52.805 52.037 -0.149 0.000 0.623 151 A CB -0.813 17.686 19.000 -0.836 0.000 0.818 151 A HN 0.200 nan 8.150 nan 0.000 0.443 152 L N -2.126 119.012 121.223 -0.141 0.000 2.012 152 L HA -0.236 4.104 4.340 0.000 0.000 0.210 152 L C 2.603 179.453 176.870 -0.033 0.000 1.073 152 L CA 2.172 56.930 54.840 -0.137 0.000 0.748 152 L CB -0.613 41.299 42.059 -0.245 0.000 0.891 152 L HN 0.650 nan 8.230 nan 0.000 0.431 153 Y N 0.278 120.523 120.300 -0.092 0.000 2.089 153 Y HA -0.332 4.218 4.550 0.000 0.000 0.282 153 Y C 2.476 178.357 175.900 -0.031 0.000 1.139 153 Y CA 1.705 59.763 58.100 -0.070 0.000 1.123 153 Y CB -0.285 38.129 38.460 -0.077 0.000 0.980 153 Y HN 0.032 nan 8.280 nan 0.000 0.493 154 L N 0.779 122.016 121.223 0.024 0.000 2.103 154 L HA -0.190 4.150 4.340 0.000 0.000 0.215 154 L C 2.270 179.096 176.870 -0.073 0.000 1.080 154 L CA 2.402 57.208 54.840 -0.058 0.000 0.764 154 L CB -1.373 40.648 42.059 -0.062 0.000 0.890 154 L HN 0.405 nan 8.230 nan 0.000 0.435 155 G N -1.021 107.815 108.800 0.061 0.000 2.434 155 G HA2 -0.304 3.656 3.960 0.000 0.000 0.214 155 G HA3 -0.304 3.656 3.960 0.000 0.000 0.214 155 G C 1.642 176.533 174.900 -0.014 0.000 1.202 155 G CA 0.710 45.892 45.100 0.137 0.000 0.788 155 G HN 0.464 nan 8.290 nan 0.000 0.539 156 K N 0.262 120.605 120.400 -0.095 0.000 2.089 156 K HA -0.221 4.100 4.320 0.000 0.000 0.210 156 K C 2.548 179.029 176.600 -0.198 0.000 1.048 156 K CA 1.696 57.908 56.287 -0.125 0.000 0.926 156 K CB -0.125 32.263 32.500 -0.187 0.000 0.714 156 K HN 0.165 nan 8.250 nan 0.000 0.448 157 R N 0.620 120.885 120.500 -0.393 0.000 2.115 157 R HA 0.041 4.381 4.340 0.000 0.000 0.230 157 R C 2.081 178.314 176.300 -0.112 0.000 1.111 157 R CA 1.773 57.667 56.100 -0.342 0.000 0.976 157 R CB -0.535 29.420 30.300 -0.576 0.000 0.870 157 R HN 0.115 nan 8.270 nan 0.000 0.445 158 S N 0.125 115.780 115.700 -0.076 0.000 2.402 158 S HA -0.011 4.459 4.470 0.000 0.000 0.229 158 S C 1.563 176.188 174.600 0.042 0.000 1.021 158 S CA 0.954 59.156 58.200 0.003 0.000 0.974 158 S CB -0.126 63.084 63.200 0.017 0.000 0.800 158 S HN 0.215 nan 8.310 nan 0.000 0.484 159 I N 0.873 121.462 120.570 0.031 0.000 2.500 159 I HA 0.009 4.179 4.170 0.000 0.000 0.252 159 I C 2.100 178.255 176.117 0.063 0.000 1.142 159 I CA 0.633 61.965 61.300 0.052 0.000 1.451 159 I CB -1.226 36.804 38.000 0.050 0.000 1.093 159 I HN 0.270 nan 8.210 nan 0.000 0.430 160 L N 1.659 122.915 121.223 0.055 0.000 2.012 160 L HA -0.154 4.186 4.340 0.000 0.000 0.210 160 L C 2.622 179.606 176.870 0.190 0.000 1.073 160 L CA 2.216 57.114 54.840 0.096 0.000 0.748 160 L CB -0.840 41.276 42.059 0.095 0.000 0.891 160 L HN 0.193 nan 8.230 nan 0.000 0.431 161 A N -0.446 122.505 122.820 0.218 0.000 1.851 161 A HA -0.193 4.127 4.320 0.000 0.000 0.216 161 A C 2.473 180.157 177.584 0.167 0.000 1.195 161 A CA 2.365 54.565 52.037 0.272 0.000 0.622 161 A CB -1.421 17.684 19.000 0.174 0.000 0.831 161 A HN 0.589 nan 8.150 nan 0.000 0.444 162 A N -0.295 122.611 122.820 0.143 0.000 1.908 162 A HA 0.090 4.410 4.320 0.000 0.000 0.218 162 A C 2.536 180.117 177.584 -0.005 0.000 1.181 162 A CA 2.472 54.581 52.037 0.120 0.000 0.627 162 A CB -1.151 17.962 19.000 0.188 0.000 0.818 162 A HN 1.215 nan 8.150 nan 0.000 0.445 163 A N -0.994 121.839 122.820 0.022 0.000 1.908 163 A HA -0.216 4.104 4.320 0.000 0.000 0.218 163 A C 2.041 179.568 177.584 -0.095 0.000 1.181 163 A CA 2.319 54.340 52.037 -0.027 0.000 0.627 163 A CB -0.884 18.108 19.000 -0.012 0.000 0.818 163 A HN 0.766 nan 8.150 nan 0.000 0.445 164 H N -0.466 118.493 119.070 -0.184 0.000 2.256 164 H HA -0.042 4.514 4.556 0.000 0.000 0.299 164 H C 2.314 177.454 175.328 -0.314 0.000 1.071 164 H CA 2.089 57.973 56.048 -0.274 0.000 1.280 164 H CB -0.036 29.627 29.762 -0.165 0.000 1.370 164 H HN 0.229 nan 8.280 nan 0.000 0.490 165 R N 0.562 120.775 120.500 -0.479 0.000 2.075 165 R HA -0.030 4.310 4.340 0.000 0.000 0.232 165 R C 0.141 176.004 176.300 -0.728 0.000 1.126 165 R CA 0.790 56.421 56.100 -0.781 0.000 0.963 165 R CB -0.840 28.672 30.300 -1.313 0.000 0.858 165 R HN 0.417 nan 8.270 nan 0.000 0.435 166 D N -0.021 120.020 120.400 -0.597 0.000 2.312 166 D HA 0.181 4.821 4.640 0.000 0.000 0.252 166 D C 0.649 176.803 176.300 -0.244 0.000 1.150 166 D CA 0.078 53.934 54.000 -0.239 0.000 0.870 166 D CB 1.534 42.368 40.800 0.058 0.000 1.153 166 D HN 0.084 nan 8.370 nan 0.000 0.457 167 A N 3.781 126.400 122.820 -0.334 0.000 2.014 167 A HA -0.152 4.168 4.320 0.000 0.000 0.218 167 A C 1.176 178.543 177.584 -0.362 0.000 1.163 167 A CA 0.942 52.725 52.037 -0.424 0.000 0.652 167 A CB -0.500 18.142 19.000 -0.597 0.000 0.808 167 A HN 0.667 nan 8.150 nan 0.000 0.449 168 Y N 0.484 120.773 120.300 -0.018 0.000 2.490 168 Y HA 0.249 4.799 4.550 0.000 0.000 0.281 168 Y C 0.716 176.609 175.900 -0.012 0.000 1.174 168 Y CA -0.533 57.561 58.100 -0.010 0.000 1.295 168 Y CB -0.244 38.227 38.460 0.018 0.000 1.062 168 Y HN 0.096 nan 8.280 nan 0.000 0.522 169 S N -0.888 114.860 115.700 0.080 0.000 2.568 169 S HA 0.844 5.314 4.470 0.000 0.000 0.302 169 S C 0.440 175.034 174.600 -0.009 0.000 1.082 169 S CA -0.197 58.033 58.200 0.051 0.000 1.009 169 S CB 2.118 65.356 63.200 0.063 0.000 1.069 169 S HN 0.467 nan 8.310 nan 0.000 0.500 170 G N -0.279 108.518 108.800 -0.006 0.000 2.334 170 G HA2 0.488 4.449 3.960 0.000 0.000 0.249 170 G HA3 0.488 4.449 3.960 0.000 0.000 0.249 170 G C 0.272 175.160 174.900 -0.021 0.000 1.327 170 G CA 0.243 45.324 45.100 -0.033 0.000 0.979 170 G HN 1.766 nan 8.290 nan 0.000 0.471 171 G N -0.845 107.933 108.800 -0.037 0.000 5.347 171 G HA2 0.289 4.249 3.960 0.000 0.000 0.299 171 G HA3 0.289 4.249 3.960 0.000 0.000 0.299 171 G C 0.907 175.803 174.900 -0.006 0.000 1.492 171 G CA 2.017 47.102 45.100 -0.025 0.000 0.991 171 G HN 2.907 nan 8.290 nan 0.000 0.749 172 S N -1.514 114.192 115.700 0.010 0.000 2.587 172 S HA 0.694 5.164 4.470 0.000 0.000 0.269 172 S C -0.967 173.657 174.600 0.041 0.000 1.154 172 S CA -0.012 58.205 58.200 0.028 0.000 0.824 172 S CB 2.089 65.302 63.200 0.022 0.000 1.118 172 S HN 1.507 nan 8.310 nan 0.000 0.462 173 V N 1.630 121.580 119.914 0.060 0.000 2.612 173 V HA 0.546 4.666 4.120 0.000 0.000 0.301 173 V C -0.247 175.864 176.094 0.030 0.000 1.046 173 V CA -0.688 61.656 62.300 0.074 0.000 0.946 173 V CB 1.292 33.191 31.823 0.126 0.000 1.003 173 V HN 0.952 nan 8.190 nan 0.000 0.459 174 N N 3.345 122.087 118.700 0.069 0.000 2.448 174 N HA 0.590 5.330 4.740 0.000 0.000 0.279 174 N C -1.333 174.244 175.510 0.113 0.000 1.025 174 N CA -0.585 52.513 53.050 0.081 0.000 0.898 174 N CB 1.764 40.381 38.487 0.217 0.000 1.303 174 N HN 0.513 nan 8.380 nan 0.000 0.495 175 L N 2.635 123.827 121.223 -0.052 0.000 2.334 175 L HA 0.564 4.904 4.340 0.000 0.000 0.275 175 L C -1.145 175.690 176.870 -0.060 0.000 1.036 175 L CA -0.644 54.211 54.840 0.025 0.000 0.807 175 L CB 0.835 42.925 42.059 0.051 0.000 1.231 175 L HN 0.496 nan 8.230 nan 0.000 0.438 176 Y N 0.150 120.571 120.300 0.201 0.000 2.513 176 Y HA 0.338 4.888 4.550 0.000 0.000 0.340 176 Y C -0.582 175.532 175.900 0.358 0.000 1.055 176 Y CA -0.717 57.562 58.100 0.300 0.000 1.020 176 Y CB 1.831 40.396 38.460 0.175 0.000 1.301 176 Y HN 0.464 nan 8.280 nan 0.000 0.453 177 H N 2.347 121.725 119.070 0.513 0.000 2.589 177 H HA 0.663 5.219 4.556 0.000 0.000 0.335 177 H C -1.705 173.869 175.328 0.410 0.000 1.019 177 H CA -0.860 55.422 56.048 0.390 0.000 1.213 177 H CB 1.343 31.353 29.762 0.413 0.000 1.472 177 H HN 0.500 nan 8.280 nan 0.000 0.508 178 V N 5.946 126.078 119.914 0.363 0.000 2.348 178 V HA 0.182 4.302 4.120 0.000 0.000 0.270 178 V C 0.400 176.589 176.094 0.157 0.000 1.037 178 V CA -0.253 62.214 62.300 0.278 0.000 0.872 178 V CB 1.045 33.071 31.823 0.339 0.000 1.002 178 V HN 0.890 nan 8.190 nan 0.000 0.464 179 T N 0.095 114.669 114.554 0.033 0.000 2.930 179 T HA 0.423 4.773 4.350 0.000 0.000 0.290 179 T C 0.830 175.351 174.700 -0.297 0.000 1.052 179 T CA -0.566 61.478 62.100 -0.094 0.000 1.017 179 T CB 2.029 70.759 68.868 -0.230 0.000 1.137 179 T HN 0.549 nan 8.240 nan 0.000 0.511 180 E N 0.365 119.924 120.200 -1.069 0.000 2.171 180 E HA -0.157 4.193 4.350 0.000 0.000 0.197 180 E C 0.216 176.652 176.600 -0.274 0.000 0.997 180 E CA 1.205 56.970 56.400 -1.058 0.000 0.810 180 E CB 0.005 29.044 29.700 -1.102 0.000 0.738 180 E HN 0.641 nan 8.360 nan 0.000 0.467 184 W N -0.160 121.174 121.300 0.057 0.000 2.303 184 W HA 0.743 5.403 4.660 0.000 0.000 0.334 184 W C -0.934 175.665 176.519 0.133 0.000 1.197 184 W CA -1.145 56.280 57.345 0.134 0.000 1.262 184 W CB 0.517 30.090 29.460 0.188 0.000 1.153 184 W HN 0.358 nan 8.180 nan 0.000 0.596 185 I N 3.367 124.283 120.570 0.576 0.000 2.410 185 I HA 0.113 4.283 4.170 0.000 0.000 0.286 185 I C -0.523 175.811 176.117 0.362 0.000 1.009 185 I CA -1.178 60.340 61.300 0.362 0.000 1.111 185 I CB 0.905 38.992 38.000 0.146 0.000 1.262 185 I HN 0.330 nan 8.210 nan 0.000 0.443 186 Y N 5.837 126.243 120.300 0.175 0.000 2.578 186 Y HA 0.048 4.598 4.550 0.000 0.000 0.339 186 Y C 0.473 176.138 175.900 -0.391 0.000 1.231 186 Y CA 0.549 58.487 58.100 -0.270 0.000 1.461 186 Y CB 0.296 38.632 38.460 -0.206 0.000 1.323 186 Y HN 0.460 nan 8.280 nan 0.000 0.590 187 H N 4.062 122.691 119.070 -0.735 0.000 2.676 187 H HA 0.293 4.849 4.556 0.000 0.000 0.238 187 H C 0.630 175.511 175.328 -0.745 0.000 1.276 187 H CA 0.334 56.083 56.048 -0.500 0.000 0.983 187 H CB 0.056 29.720 29.762 -0.164 0.000 2.000 187 H HN 0.961 nan 8.280 nan 0.000 0.584 188 G N 1.673 109.590 108.800 -1.472 0.000 2.846 188 G HA2 -0.265 3.695 3.960 0.000 0.000 0.660 188 G HA3 -0.265 3.695 3.960 0.000 0.000 0.660 188 G C -0.396 173.897 174.900 -1.012 0.000 1.464 188 G CA -0.459 43.977 45.100 -1.105 0.000 0.891 188 G HN 0.464 nan 8.290 nan 0.000 0.552 189 N N 0.618 118.956 118.700 -0.604 0.000 2.417 189 N HA 0.377 5.117 4.740 0.000 0.000 0.274 189 N C -0.911 174.312 175.510 -0.479 0.000 0.987 189 N CA -0.521 52.300 53.050 -0.381 0.000 0.912 189 N CB 0.524 38.983 38.487 -0.047 0.000 1.177 189 N HN 0.551 nan 8.380 nan 0.000 0.490 190 H N 1.777 120.846 119.070 -0.002 0.000 2.595 190 H HA 0.129 4.685 4.556 0.000 0.000 0.313 190 H C -0.791 174.545 175.328 0.013 0.000 1.023 190 H CA -0.594 55.455 56.048 0.003 0.000 1.218 190 H CB 0.899 30.656 29.762 -0.008 0.000 1.403 190 H HN 0.615 nan 8.280 nan 0.000 0.477 191 D N 2.691 123.158 120.400 0.112 0.000 2.401 191 D HA -0.005 4.635 4.640 0.000 0.000 0.254 191 D C 1.131 177.472 176.300 0.068 0.000 1.192 191 D CA -0.201 53.841 54.000 0.070 0.000 0.885 191 D CB 1.103 41.940 40.800 0.061 0.000 1.147 191 D HN 0.190 nan 8.370 nan 0.000 0.478 192 V N 4.378 124.313 119.914 0.035 0.000 2.392 192 V HA -0.189 3.931 4.120 0.000 0.000 0.249 192 V C 2.415 178.499 176.094 -0.017 0.000 1.059 192 V CA 2.093 64.396 62.300 0.005 0.000 1.051 192 V CB -1.089 30.713 31.823 -0.034 0.000 0.658 192 V HN 0.836 nan 8.190 nan 0.000 0.455 193 G N 0.231 109.027 108.800 -0.007 0.000 2.586 193 G HA2 -0.311 3.649 3.960 0.000 0.000 0.218 193 G HA3 -0.311 3.649 3.960 0.000 0.000 0.218 193 G C 1.439 176.403 174.900 0.107 0.000 1.216 193 G CA 1.292 46.402 45.100 0.016 0.000 0.786 193 G HN 0.578 nan 8.290 nan 0.000 0.583 194 E N -0.251 120.035 120.200 0.143 0.000 2.216 194 E HA 0.057 4.407 4.350 0.000 0.000 0.192 194 E C 2.292 178.990 176.600 0.163 0.000 0.988 194 E CA 0.183 56.706 56.400 0.204 0.000 0.834 194 E CB -0.135 29.655 29.700 0.151 0.000 0.772 194 E HN 0.309 nan 8.360 nan 0.000 0.479 195 L N 0.409 121.692 121.223 0.100 0.000 2.046 195 L HA -0.121 4.219 4.340 0.000 0.000 0.208 195 L C 1.914 178.796 176.870 0.020 0.000 1.077 195 L CA 1.554 56.430 54.840 0.061 0.000 0.747 195 L CB -0.565 41.524 42.059 0.051 0.000 0.896 195 L HN 0.124 nan 8.230 nan 0.000 0.432 196 F N -0.677 119.144 119.950 -0.214 0.000 2.025 196 F HA -0.301 4.226 4.527 0.000 0.000 0.297 196 F C 2.029 177.641 175.800 -0.314 0.000 1.132 196 F CA 2.237 59.972 58.000 -0.441 0.000 1.191 196 F CB -0.785 37.729 39.000 -0.810 0.000 0.963 196 F HN 0.142 nan 8.300 nan 0.000 0.481 197 W N 0.968 122.282 121.300 0.024 0.000 2.301 197 W HA -0.300 4.360 4.660 0.000 0.000 0.325 197 W C 2.747 179.193 176.519 -0.121 0.000 1.250 197 W CA 1.676 58.986 57.345 -0.058 0.000 1.261 197 W CB -0.781 28.717 29.460 0.065 0.000 1.157 197 W HN 0.005 nan 8.180 nan 0.000 0.473 198 K N 0.547 121.062 120.400 0.191 0.000 2.015 198 K HA -0.282 4.038 4.320 0.000 0.000 0.216 198 K C 1.695 178.313 176.600 0.031 0.000 1.052 198 K CA 2.602 58.945 56.287 0.094 0.000 0.937 198 K CB -0.727 31.819 32.500 0.077 0.000 0.719 198 K HN 0.054 nan 8.250 nan 0.000 0.446 199 V N 1.782 121.688 119.914 -0.013 0.000 2.287 199 V HA -0.262 3.858 4.120 0.000 0.000 0.248 199 V C 2.585 178.654 176.094 -0.041 0.000 1.053 199 V CA 2.114 64.415 62.300 0.000 0.000 1.027 199 V CB -0.573 31.261 31.823 0.018 0.000 0.646 199 V HN 0.445 nan 8.190 nan 0.000 0.447 200 K N 0.035 120.328 120.400 -0.178 0.000 1.987 200 K HA -0.298 4.022 4.320 0.000 0.000 0.216 200 K C 2.290 178.882 176.600 -0.014 0.000 1.051 200 K CA 2.400 58.605 56.287 -0.137 0.000 0.942 200 K CB -0.293 32.049 32.500 -0.264 0.000 0.722 200 K HN 0.604 nan 8.250 nan 0.000 0.444 201 E N 0.580 120.797 120.200 0.028 0.000 2.013 201 E HA -0.264 4.086 4.350 0.000 0.000 0.202 201 E C 1.875 178.480 176.600 0.009 0.000 1.018 201 E CA 1.968 58.388 56.400 0.033 0.000 0.834 201 E CB -0.069 29.657 29.700 0.043 0.000 0.770 201 E HN 0.355 nan 8.360 nan 0.000 0.459 202 E N 0.002 120.205 120.200 0.004 0.000 2.097 202 E HA -0.248 4.102 4.350 0.000 0.000 0.196 202 E C 2.119 178.704 176.600 -0.025 0.000 1.000 202 E CA 1.554 57.947 56.400 -0.013 0.000 0.804 202 E CB -0.090 29.601 29.700 -0.016 0.000 0.740 202 E HN 0.377 nan 8.360 nan 0.000 0.454 203 E N -0.869 119.321 120.200 -0.017 0.000 2.318 203 E HA -0.035 4.315 4.350 0.000 0.000 0.193 203 E C 1.101 177.681 176.600 -0.033 0.000 0.998 203 E CA 0.649 57.033 56.400 -0.026 0.000 0.859 203 E CB 0.299 30.001 29.700 0.003 0.000 0.812 203 E HN 0.298 nan 8.360 nan 0.000 0.492 204 G N 1.200 109.986 108.800 -0.022 0.000 2.162 204 G HA2 -0.344 3.616 3.960 0.000 0.000 0.260 204 G HA3 -0.344 3.616 3.960 0.000 0.000 0.260 204 G C 0.373 175.253 174.900 -0.034 0.000 0.976 204 G CA 0.699 45.788 45.100 -0.018 0.000 0.655 204 G HN 0.527 nan 8.290 nan 0.000 0.533 205 S N -1.315 114.343 115.700 -0.071 0.000 2.694 205 S HA 0.712 5.182 4.470 0.000 0.000 0.278 205 S C 0.679 175.224 174.600 -0.092 0.000 1.152 205 S CA 0.277 58.379 58.200 -0.164 0.000 1.010 205 S CB 0.814 63.815 63.200 -0.332 0.000 1.104 205 S HN 1.242 nan 8.310 nan 0.000 0.547 206 F N -0.371 119.518 119.950 -0.101 0.000 3.074 206 F HA -0.178 4.349 4.527 0.000 0.000 0.289 206 F C 1.178 176.966 175.800 -0.020 0.000 0.863 206 F CA 0.563 58.505 58.000 -0.096 0.000 1.121 206 F CB -2.612 36.200 39.000 -0.313 0.000 1.169 206 F HN 0.811 nan 8.300 nan 0.000 0.570 207 N N 0.574 119.335 118.700 0.100 0.000 2.348 207 N HA -0.197 4.543 4.740 0.000 0.000 0.185 207 N C 1.620 177.204 175.510 0.124 0.000 1.019 207 N CA 1.753 54.859 53.050 0.093 0.000 0.880 207 N CB -0.125 38.387 38.487 0.042 0.000 0.965 207 N HN 0.512 nan 8.380 nan 0.000 0.437 208 N N -0.342 118.448 118.700 0.150 0.000 2.062 208 N HA -0.086 4.654 4.740 0.000 0.000 0.191 208 N C -0.311 175.304 175.510 0.176 0.000 1.042 208 N CA 0.808 53.947 53.050 0.149 0.000 0.845 208 N CB -0.314 38.268 38.487 0.159 0.000 1.024 208 N HN -0.010 nan 8.380 nan 0.000 0.424 209 V N 1.254 121.312 119.914 0.241 0.000 2.953 209 V HA -0.080 4.040 4.120 0.000 0.000 0.304 209 V C 0.472 176.718 176.094 0.253 0.000 1.138 209 V CA 0.171 62.621 62.300 0.250 0.000 1.266 209 V CB 0.090 32.101 31.823 0.313 0.000 0.923 209 V HN 0.155 nan 8.190 nan 0.000 0.505 210 I N 2.855 123.571 120.570 0.242 0.000 2.377 210 I HA 0.765 4.935 4.170 0.000 0.000 0.293 210 I C 0.605 176.889 176.117 0.280 0.000 0.987 210 I CA 0.774 62.201 61.300 0.211 0.000 1.185 210 I CB 1.311 39.390 38.000 0.132 0.000 1.341 210 I HN 0.840 nan 8.210 nan 0.000 0.455 211 G N 0.000 108.925 108.800 0.208 0.000 5.446 211 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 211 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 211 G CA 0.000 45.132 45.100 0.053 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925