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 3nt9_1_B DATA FIRST_RESID 3 DATA SEQUENCE ELIKENMHMK LYMEGTVNNH HFKCTSEGEG KPYEGTQTMR IKVVEGGPLP DATA SEQUENCE FAFDILATSF XXXSYTFINH TQGIPDFFKQ SFPEGFTWER VTTYEDGGVL DATA SEQUENCE TATQDTSLQD GCLIYNVKIR GVNFTSNGPV MQKKTLGWEA GTEMLYPADG DATA SEQUENCE GLEGRSDEAL KLVGGGHLIC NLKSTYRSKK PAKNLKVPGV YYVDRRLERI DATA SEQUENCE KEADKETYVE QHEVAVARYC DLPSKL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.622 176.600 0.036 0.000 1.382 3 E CA 0.000 56.424 56.400 0.040 0.000 0.976 3 E CB 0.000 29.729 29.700 0.048 0.000 0.812 4 L N 1.825 123.070 121.223 0.037 0.000 2.179 4 L HA 0.128 4.468 4.340 -0.001 0.000 0.208 4 L C 1.102 177.935 176.870 -0.061 0.000 1.096 4 L CA 0.809 55.649 54.840 -0.000 0.000 0.779 4 L CB 0.074 42.146 42.059 0.022 0.000 0.922 4 L HN 0.405 nan 8.230 nan 0.000 0.443 5 I N 1.673 122.217 120.570 -0.043 0.000 2.308 5 I HA 0.125 4.294 4.170 -0.001 0.000 0.293 5 I C 0.348 176.530 176.117 0.110 0.000 1.078 5 I CA 0.149 61.398 61.300 -0.085 0.000 1.292 5 I CB 0.341 38.238 38.000 -0.172 0.000 1.423 5 I HN 0.122 nan 8.210 nan 0.000 0.493 6 K N 3.976 124.411 120.400 0.058 0.000 2.098 6 K HA 0.155 4.474 4.320 -0.001 0.000 0.244 6 K C 0.905 177.618 176.600 0.187 0.000 1.014 6 K CA -0.586 55.765 56.287 0.107 0.000 0.917 6 K CB 1.292 33.822 32.500 0.050 0.000 1.072 6 K HN 0.308 nan 8.250 nan 0.000 0.477 7 E N 0.864 121.151 120.200 0.146 0.000 2.187 7 E HA -0.182 4.167 4.350 -0.001 0.000 0.199 7 E C -0.285 176.398 176.600 0.138 0.000 1.004 7 E CA 1.429 57.925 56.400 0.161 0.000 0.813 7 E CB 0.183 29.919 29.700 0.060 0.000 0.736 7 E HN 0.335 nan 8.360 nan 0.000 0.468 8 N N -0.074 118.677 118.700 0.086 0.000 2.296 8 N HA 0.240 4.979 4.740 -0.001 0.000 0.294 8 N C -0.963 174.569 175.510 0.036 0.000 1.033 8 N CA -0.414 52.669 53.050 0.054 0.000 0.839 8 N CB 1.643 40.137 38.487 0.013 0.000 1.395 8 N HN -0.032 nan 8.380 nan 0.000 0.479 9 M N 1.540 121.175 119.600 0.060 0.000 2.386 9 M HA 0.319 4.799 4.480 -0.001 0.000 0.293 9 M C -0.514 175.818 176.300 0.053 0.000 1.120 9 M CA -0.439 54.913 55.300 0.086 0.000 0.909 9 M CB 1.874 34.524 32.600 0.083 0.000 1.661 9 M HN 0.390 nan 8.290 nan 0.000 0.452 10 H N 3.273 122.412 119.070 0.114 0.000 2.496 10 H HA 0.768 5.323 4.556 -0.001 0.000 0.342 10 H C -0.272 175.074 175.328 0.031 0.000 1.170 10 H CA -0.230 55.851 56.048 0.054 0.000 1.274 10 H CB 2.038 31.809 29.762 0.015 0.000 1.538 10 H HN 0.649 nan 8.280 nan 0.000 0.542 11 M N 0.325 119.964 119.600 0.066 0.000 2.531 11 M HA 0.548 5.027 4.480 -0.001 0.000 0.286 11 M C -1.940 174.267 176.300 -0.156 0.000 1.232 11 M CA -0.929 54.294 55.300 -0.128 0.000 0.877 11 M CB 3.235 35.657 32.600 -0.296 0.000 1.726 11 M HN 0.342 nan 8.290 nan 0.000 0.463 12 K N 2.179 122.434 120.400 -0.242 0.000 2.422 12 K HA 0.819 5.138 4.320 -0.001 0.000 0.251 12 K C -1.745 174.677 176.600 -0.296 0.000 0.933 12 K CA -0.773 55.376 56.287 -0.230 0.000 0.798 12 K CB 3.511 35.904 32.500 -0.179 0.000 1.238 12 K HN 0.818 nan 8.250 nan 0.000 0.428 13 L N 2.012 123.052 121.223 -0.305 0.000 2.409 13 L HA 0.578 4.918 4.340 -0.001 0.000 0.262 13 L C -1.881 174.770 176.870 -0.365 0.000 0.992 13 L CA -0.693 54.071 54.840 -0.126 0.000 0.817 13 L CB 1.476 43.667 42.059 0.220 0.000 1.350 13 L HN 0.600 nan 8.230 nan 0.000 0.411 14 Y N 4.789 125.166 120.300 0.129 0.000 2.350 14 Y HA 0.625 5.174 4.550 -0.001 0.000 0.338 14 Y C -0.133 175.797 175.900 0.049 0.000 0.961 14 Y CA -0.595 57.558 58.100 0.088 0.000 1.100 14 Y CB 2.044 40.535 38.460 0.051 0.000 1.179 14 Y HN 0.517 nan 8.280 nan 0.000 0.454 15 M N 4.735 124.431 119.600 0.159 0.000 2.393 15 M HA 0.529 5.008 4.480 -0.001 0.000 0.299 15 M C -1.577 174.686 176.300 -0.062 0.000 1.103 15 M CA -0.272 55.044 55.300 0.027 0.000 0.910 15 M CB 2.359 34.948 32.600 -0.018 0.000 1.659 15 M HN 0.899 nan 8.290 nan 0.000 0.445 16 E N 3.494 123.569 120.200 -0.208 0.000 2.429 16 E HA 0.933 5.283 4.350 -0.001 0.000 0.276 16 E C -0.896 175.319 176.600 -0.641 0.000 0.953 16 E CA -0.917 55.202 56.400 -0.469 0.000 0.787 16 E CB 2.555 32.112 29.700 -0.239 0.000 1.307 16 E HN 0.920 nan 8.360 nan 0.000 0.458 17 G N 0.178 108.351 108.800 -1.044 0.000 2.367 17 G HA2 0.364 4.323 3.960 -0.001 0.000 0.272 17 G HA3 0.364 4.323 3.960 -0.001 0.000 0.272 17 G C -1.316 173.213 174.900 -0.618 0.000 1.271 17 G CA -0.224 44.484 45.100 -0.654 0.000 0.893 17 G HN 0.592 nan 8.290 nan 0.000 0.485 18 T N -0.402 114.104 114.554 -0.080 0.000 2.933 18 T HA 0.618 4.967 4.350 -0.001 0.000 0.305 18 T C -1.131 173.690 174.700 0.201 0.000 1.092 18 T CA -0.319 61.876 62.100 0.159 0.000 1.008 18 T CB 2.017 70.956 68.868 0.117 0.000 1.102 18 T HN 0.889 nan 8.240 nan 0.000 0.469 19 V N 3.914 123.916 119.914 0.147 0.000 2.444 19 V HA 0.396 4.516 4.120 -0.001 0.000 0.294 19 V C 0.051 176.157 176.094 0.020 0.000 1.022 19 V CA -0.995 61.215 62.300 -0.150 0.000 0.850 19 V CB 1.379 32.602 31.823 -0.999 0.000 0.992 19 V HN 1.001 nan 8.190 nan 0.000 0.426 20 N N 4.621 123.364 118.700 0.071 0.000 2.707 20 N HA -0.227 4.513 4.740 -0.001 0.000 0.253 20 N C 0.801 176.283 175.510 -0.048 0.000 0.998 20 N CA 1.200 54.298 53.050 0.081 0.000 0.751 20 N CB -1.014 37.567 38.487 0.156 0.000 0.920 20 N HN 0.877 nan 8.380 nan 0.000 0.539 21 N N -2.055 116.631 118.700 -0.023 0.000 2.878 21 N HA -0.237 4.502 4.740 -0.001 0.000 0.247 21 N C -1.144 174.300 175.510 -0.110 0.000 1.021 21 N CA 1.037 54.041 53.050 -0.078 0.000 0.873 21 N CB -1.037 37.371 38.487 -0.131 0.000 1.128 21 N HN 0.665 nan 8.380 nan 0.000 0.571 22 H N 0.197 119.378 119.070 0.185 0.000 2.556 22 H HA 0.237 4.793 4.556 -0.001 0.000 0.310 22 H C 0.466 176.016 175.328 0.370 0.000 1.057 22 H CA -0.435 55.768 56.048 0.258 0.000 1.264 22 H CB 0.804 30.738 29.762 0.286 0.000 1.404 22 H HN 0.140 nan 8.280 nan 0.000 0.462 23 H N 4.307 123.575 119.070 0.330 0.000 2.615 23 H HA 0.240 4.796 4.556 -0.001 0.000 0.363 23 H C -0.639 174.932 175.328 0.405 0.000 1.148 23 H CA -0.174 56.032 56.048 0.263 0.000 1.401 23 H CB 0.627 30.456 29.762 0.111 0.000 1.461 23 H HN 0.660 nan 8.280 nan 0.000 0.588 24 F N 0.261 120.000 119.950 -0.351 0.000 2.719 24 F HA 0.545 5.071 4.527 -0.001 0.000 0.309 24 F C -1.984 173.722 175.800 -0.156 0.000 1.138 24 F CA -1.134 56.825 58.000 -0.069 0.000 0.943 24 F CB 1.287 40.332 39.000 0.075 0.000 1.304 24 F HN 0.273 nan 8.300 nan 0.000 0.445 25 K N 1.715 122.173 120.400 0.096 0.000 2.464 25 K HA 0.759 5.078 4.320 -0.001 0.000 0.253 25 K C -1.844 174.915 176.600 0.265 0.000 0.933 25 K CA -0.723 55.605 56.287 0.068 0.000 0.801 25 K CB 2.430 34.992 32.500 0.103 0.000 1.271 25 K HN 0.846 nan 8.250 nan 0.000 0.430 26 C N 0.933 120.400 119.300 0.278 0.000 2.707 26 C HA 0.713 5.172 4.460 -0.001 0.000 0.313 26 C C 0.045 175.191 174.990 0.259 0.000 1.209 26 C CA -0.664 58.553 59.018 0.333 0.000 1.635 26 C CB 1.677 29.728 27.740 0.518 0.000 2.206 26 C HN 0.938 nan 8.230 nan 0.000 0.485 27 T N -0.539 114.144 114.554 0.215 0.000 2.916 27 T HA 0.911 5.260 4.350 -0.001 0.000 0.292 27 T C -0.608 174.163 174.700 0.118 0.000 1.055 27 T CA -0.361 61.804 62.100 0.108 0.000 1.009 27 T CB 1.734 70.626 68.868 0.041 0.000 1.118 27 T HN 1.163 nan 8.240 nan 0.000 0.497 28 S N 0.274 116.001 115.700 0.046 0.000 2.596 28 S HA 0.819 5.288 4.470 -0.001 0.000 0.270 28 S C -1.677 172.908 174.600 -0.025 0.000 1.155 28 S CA -1.060 57.166 58.200 0.043 0.000 0.827 28 S CB 1.878 65.144 63.200 0.110 0.000 1.130 28 S HN 1.141 nan 8.310 nan 0.000 0.467 29 E N -0.134 120.060 120.200 -0.010 0.000 2.367 29 E HA 0.886 5.235 4.350 -0.001 0.000 0.273 29 E C -0.069 176.528 176.600 -0.004 0.000 0.903 29 E CA -0.966 55.422 56.400 -0.020 0.000 0.764 29 E CB 1.391 31.087 29.700 -0.006 0.000 1.252 29 E HN 1.075 nan 8.360 nan 0.000 0.446 30 G N -0.005 108.790 108.800 -0.008 0.000 2.634 30 G HA2 0.566 4.525 3.960 -0.001 0.000 0.309 30 G HA3 0.566 4.525 3.960 -0.001 0.000 0.309 30 G C -1.560 173.319 174.900 -0.035 0.000 1.299 30 G CA -0.641 44.440 45.100 -0.031 0.000 0.798 30 G HN 0.664 nan 8.290 nan 0.000 0.490 31 E N -1.710 118.407 120.200 -0.139 0.000 2.363 31 E HA 0.634 4.984 4.350 -0.001 0.000 0.281 31 E C -0.273 176.180 176.600 -0.244 0.000 0.953 31 E CA 0.099 56.378 56.400 -0.202 0.000 0.778 31 E CB 1.584 31.173 29.700 -0.185 0.000 1.220 31 E HN 1.262 nan 8.360 nan 0.000 0.431 32 G N 2.215 110.919 108.800 -0.160 0.000 2.682 32 G HA2 0.524 4.483 3.960 -0.001 0.000 0.303 32 G HA3 0.524 4.483 3.960 -0.001 0.000 0.303 32 G C -1.370 173.688 174.900 0.263 0.000 1.341 32 G CA -0.906 44.163 45.100 -0.050 0.000 0.784 32 G HN 0.318 nan 8.290 nan 0.000 0.497 33 K N 1.257 121.828 120.400 0.286 0.000 2.530 33 K HA 0.297 4.616 4.320 -0.001 0.000 0.230 33 K C -2.040 174.696 176.600 0.226 0.000 1.002 33 K CA -1.589 54.833 56.287 0.226 0.000 1.014 33 K CB 2.896 35.484 32.500 0.146 0.000 1.286 33 K HN 0.065 nan 8.250 nan 0.000 0.480 34 P HA -0.145 nan 4.420 nan 0.000 0.219 34 P C 0.319 177.445 177.300 -0.291 0.000 1.146 34 P CA 1.162 64.084 63.100 -0.297 0.000 0.808 34 P CB 0.102 31.348 31.700 -0.757 0.000 0.779 35 Y N -0.652 119.658 120.300 0.016 0.000 2.510 35 Y HA 0.096 4.646 4.550 -0.001 0.000 0.273 35 Y C 1.926 177.851 175.900 0.042 0.000 1.119 35 Y CA 0.552 58.669 58.100 0.029 0.000 1.286 35 Y CB -0.401 38.067 38.460 0.015 0.000 1.061 35 Y HN 0.034 nan 8.280 nan 0.000 0.542 36 E N -0.655 119.644 120.200 0.165 0.000 2.472 36 E HA 0.175 4.524 4.350 -0.001 0.000 0.196 36 E C 1.311 177.960 176.600 0.081 0.000 1.033 36 E CA 0.410 56.879 56.400 0.115 0.000 0.886 36 E CB 0.339 30.104 29.700 0.107 0.000 0.944 36 E HN 0.419 nan 8.360 nan 0.000 0.492 37 G N 2.548 111.394 108.800 0.077 0.000 2.198 37 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.257 37 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.257 37 G C 0.259 175.181 174.900 0.036 0.000 1.042 37 G CA 0.703 45.833 45.100 0.050 0.000 0.791 37 G HN 0.324 nan 8.290 nan 0.000 0.502 38 T N -2.656 111.936 114.554 0.063 0.000 2.893 38 T HA 0.800 5.149 4.350 -0.001 0.000 0.291 38 T C -0.652 173.984 174.700 -0.107 0.000 1.028 38 T CA 0.114 62.192 62.100 -0.036 0.000 0.995 38 T CB 2.543 71.444 68.868 0.055 0.000 1.051 38 T HN 1.335 nan 8.240 nan 0.000 0.470 39 Q N 0.311 119.901 119.800 -0.351 0.000 2.472 39 Q HA 0.641 4.980 4.340 -0.001 0.000 0.281 39 Q C -1.755 174.014 176.000 -0.385 0.000 0.997 39 Q CA -1.072 54.485 55.803 -0.411 0.000 0.828 39 Q CB 1.709 30.065 28.738 -0.637 0.000 1.443 39 Q HN 0.592 nan 8.270 nan 0.000 0.390 40 T N 2.272 116.695 114.554 -0.218 0.000 2.861 40 T HA 0.632 4.982 4.350 -0.001 0.000 0.287 40 T C -0.641 173.994 174.700 -0.109 0.000 1.003 40 T CA -0.656 61.395 62.100 -0.082 0.000 0.977 40 T CB 1.096 69.992 68.868 0.046 0.000 0.996 40 T HN 0.475 nan 8.240 nan 0.000 0.448 41 M N 2.670 122.215 119.600 -0.091 0.000 2.393 41 M HA 0.501 4.981 4.480 -0.001 0.000 0.316 41 M C -0.410 175.817 176.300 -0.122 0.000 1.087 41 M CA -0.714 54.534 55.300 -0.087 0.000 0.937 41 M CB 2.612 35.169 32.600 -0.071 0.000 1.668 41 M HN 0.327 nan 8.290 nan 0.000 0.438 42 R N 2.735 123.183 120.500 -0.086 0.000 2.295 42 R HA 0.724 5.063 4.340 -0.001 0.000 0.324 42 R C -1.088 175.118 176.300 -0.157 0.000 0.968 42 R CA -0.324 55.705 56.100 -0.118 0.000 0.837 42 R CB 1.363 31.738 30.300 0.125 0.000 1.133 42 R HN 0.607 nan 8.270 nan 0.000 0.450 43 I N 2.596 122.930 120.570 -0.393 0.000 2.509 43 I HA 0.356 4.525 4.170 -0.001 0.000 0.293 43 I C -0.286 175.732 176.117 -0.165 0.000 1.020 43 I CA -0.781 60.375 61.300 -0.240 0.000 1.088 43 I CB 1.987 39.766 38.000 -0.368 0.000 1.267 43 I HN 0.300 nan 8.210 nan 0.000 0.430 44 K N 5.126 125.561 120.400 0.059 0.000 2.292 44 K HA 0.531 4.851 4.320 -0.001 0.000 0.257 44 K C -1.079 175.629 176.600 0.180 0.000 0.940 44 K CA -0.866 55.500 56.287 0.132 0.000 0.811 44 K CB 2.688 35.282 32.500 0.156 0.000 1.120 44 K HN 0.265 nan 8.250 nan 0.000 0.428 45 V N 3.912 123.931 119.914 0.176 0.000 2.415 45 V HA -0.023 4.096 4.120 -0.001 0.000 0.267 45 V C 1.195 177.392 176.094 0.171 0.000 1.042 45 V CA -0.048 62.378 62.300 0.211 0.000 1.000 45 V CB 0.616 32.540 31.823 0.168 0.000 1.015 45 V HN 0.737 nan 8.190 nan 0.000 0.478 46 V N 1.146 121.171 119.914 0.186 0.000 3.661 46 V HA 0.442 4.561 4.120 -0.001 0.000 0.271 46 V C 0.507 176.690 176.094 0.147 0.000 1.315 46 V CA 0.442 62.832 62.300 0.149 0.000 1.072 46 V CB 0.186 32.094 31.823 0.141 0.000 0.830 46 V HN 0.805 nan 8.190 nan 0.000 0.443 47 E N -0.099 120.209 120.200 0.181 0.000 2.366 47 E HA 0.490 4.839 4.350 -0.001 0.000 0.278 47 E C 0.535 177.273 176.600 0.230 0.000 0.923 47 E CA 0.034 56.546 56.400 0.187 0.000 0.761 47 E CB 1.907 31.725 29.700 0.198 0.000 1.231 47 E HN 0.532 nan 8.360 nan 0.000 0.443 48 G N 2.251 111.175 108.800 0.207 0.000 2.148 48 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.254 48 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.254 48 G C 0.414 175.401 174.900 0.144 0.000 0.981 48 G CA 0.201 45.434 45.100 0.220 0.000 0.670 48 G HN 0.696 nan 8.290 nan 0.000 0.528 49 G N 0.244 109.108 108.800 0.107 0.000 2.507 49 G HA2 0.659 4.618 3.960 -0.001 0.000 0.271 49 G HA3 0.659 4.618 3.960 -0.001 0.000 0.271 49 G C -1.186 173.727 174.900 0.021 0.000 1.189 49 G CA -0.329 44.797 45.100 0.043 0.000 0.859 49 G HN 0.350 nan 8.290 nan 0.000 0.542 50 P HA 0.247 nan 4.420 nan 0.000 0.279 50 P C -0.032 177.184 177.300 -0.140 0.000 1.239 50 P CA -0.456 62.604 63.100 -0.067 0.000 0.789 50 P CB 1.209 32.868 31.700 -0.068 0.000 0.933 51 L N 4.892 125.966 121.223 -0.248 0.000 2.540 51 L HA 0.047 4.386 4.340 -0.001 0.000 0.276 51 L C -1.067 175.499 176.870 -0.506 0.000 1.212 51 L CA -1.118 53.400 54.840 -0.537 0.000 0.893 51 L CB -0.136 41.334 42.059 -0.983 0.000 1.138 51 L HN 0.315 nan 8.230 nan 0.000 0.491 52 P HA 0.057 nan 4.420 nan 0.000 0.255 52 P C -0.707 176.482 177.300 -0.185 0.000 1.427 52 P CA 0.261 63.179 63.100 -0.304 0.000 0.863 52 P CB -0.240 31.217 31.700 -0.406 0.000 1.444 53 F N -2.706 117.107 119.950 -0.229 0.000 2.662 53 F HA 0.789 5.316 4.527 -0.001 0.000 0.312 53 F C -0.745 174.944 175.800 -0.184 0.000 1.113 53 F CA -2.359 55.502 58.000 -0.231 0.000 0.951 53 F CB 0.431 39.237 39.000 -0.322 0.000 1.344 53 F HN -0.214 nan 8.300 nan 0.000 0.462 54 A N 1.590 124.443 122.820 0.055 0.000 2.522 54 A HA 0.203 4.522 4.320 -0.001 0.000 0.256 54 A C 0.577 178.224 177.584 0.104 0.000 1.086 54 A CA -0.227 51.822 52.037 0.020 0.000 0.763 54 A CB -0.679 18.318 19.000 -0.005 0.000 1.024 54 A HN 0.948 nan 8.150 nan 0.000 0.502 55 F N 1.976 121.867 119.950 -0.099 0.000 2.192 55 F HA -0.220 4.306 4.527 -0.001 0.000 0.301 55 F C 1.559 177.438 175.800 0.132 0.000 1.079 55 F CA 2.340 60.322 58.000 -0.030 0.000 1.303 55 F CB 0.107 39.059 39.000 -0.080 0.000 1.024 55 F HN 0.711 nan 8.300 nan 0.000 0.494 56 D N 0.719 121.290 120.400 0.285 0.000 2.228 56 D HA -0.230 4.409 4.640 -0.001 0.000 0.203 56 D C 2.196 178.804 176.300 0.512 0.000 0.988 56 D CA 1.843 56.053 54.000 0.350 0.000 0.864 56 D CB -0.520 40.296 40.800 0.027 0.000 0.928 56 D HN 0.599 nan 8.370 nan 0.000 0.469 57 I N -2.577 118.177 120.570 0.307 0.000 3.111 57 I HA -0.046 4.124 4.170 -0.001 0.000 0.272 57 I C 1.676 177.932 176.117 0.232 0.000 1.268 57 I CA 0.629 62.140 61.300 0.352 0.000 1.467 57 I CB -0.168 37.863 38.000 0.052 0.000 1.087 57 I HN -0.108 nan 8.210 nan 0.000 0.467 58 L N 0.917 122.198 121.223 0.097 0.000 2.554 58 L HA 0.281 4.620 4.340 -0.001 0.000 0.225 58 L C 2.874 179.852 176.870 0.180 0.000 1.104 58 L CA 0.555 55.408 54.840 0.021 0.000 0.866 58 L CB -0.361 41.547 42.059 -0.253 0.000 1.047 58 L HN 0.290 nan 8.230 nan 0.000 0.468 59 A N 0.861 123.848 122.820 0.278 0.000 1.908 59 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 59 A C 2.310 180.046 177.584 0.253 0.000 1.181 59 A CA 2.389 54.649 52.037 0.372 0.000 0.627 59 A CB -0.873 18.384 19.000 0.428 0.000 0.818 59 A HN 0.479 nan 8.150 nan 0.000 0.445 60 T N -3.483 111.107 114.554 0.060 0.000 3.160 60 T HA 0.097 4.446 4.350 -0.001 0.000 0.257 60 T C 1.391 176.092 174.700 0.002 0.000 1.147 60 T CA 1.195 63.251 62.100 -0.073 0.000 1.064 60 T CB -0.043 68.687 68.868 -0.229 0.000 0.949 60 T HN 0.222 nan 8.240 nan 0.000 0.526 61 S N 0.150 115.924 115.700 0.123 0.000 2.517 61 S HA 0.379 4.848 4.470 -0.001 0.000 0.214 61 S C 0.157 174.823 174.600 0.109 0.000 0.991 61 S CA -0.511 57.825 58.200 0.227 0.000 0.906 61 S CB -0.175 63.097 63.200 0.120 0.000 0.789 61 S HN 0.503 nan 8.310 nan 0.000 0.513 67 Y N 1.032 121.341 120.300 0.014 0.000 2.403 67 Y HA -0.082 4.468 4.550 -0.001 0.000 0.291 67 Y C 2.605 178.428 175.900 -0.127 0.000 1.143 67 Y CA 1.870 59.746 58.100 -0.373 0.000 1.257 67 Y CB -0.002 37.677 38.460 -1.301 0.000 0.984 67 Y HN 0.499 nan 8.280 nan 0.000 0.550 68 T N -0.615 114.136 114.554 0.328 0.000 2.962 68 T HA -0.125 4.225 4.350 -0.001 0.000 0.270 68 T C 0.476 175.042 174.700 -0.223 0.000 1.088 68 T CA 0.899 63.089 62.100 0.149 0.000 1.127 68 T CB -0.404 68.566 68.868 0.170 0.000 0.883 68 T HN 0.137 nan 8.240 nan 0.000 0.493 69 F N 1.157 121.115 119.950 0.014 0.000 2.986 69 F HA 0.458 4.984 4.527 -0.001 0.000 0.297 69 F C 0.155 175.895 175.800 -0.100 0.000 1.210 69 F CA -0.683 57.283 58.000 -0.057 0.000 1.346 69 F CB -0.346 38.625 39.000 -0.047 0.000 1.007 69 F HN 0.027 nan 8.300 nan 0.000 0.512 70 I N 0.544 121.132 120.570 0.029 0.000 2.404 70 I HA 0.189 4.358 4.170 -0.001 0.000 0.293 70 I C 0.017 176.157 176.117 0.040 0.000 0.992 70 I CA -1.025 60.265 61.300 -0.017 0.000 1.149 70 I CB 1.298 39.252 38.000 -0.077 0.000 1.315 70 I HN -0.035 nan 8.210 nan 0.000 0.446 71 N N 5.093 123.781 118.700 -0.021 0.000 2.399 71 N HA 0.032 4.771 4.740 -0.001 0.000 0.259 71 N C -0.617 174.859 175.510 -0.056 0.000 1.160 71 N CA 0.030 53.091 53.050 0.018 0.000 0.946 71 N CB 0.084 38.586 38.487 0.025 0.000 1.156 71 N HN 0.375 nan 8.380 nan 0.000 0.489 72 H N 1.383 120.445 119.070 -0.013 0.000 3.008 72 H HA 0.141 4.696 4.556 -0.001 0.000 0.268 72 H C 0.539 175.832 175.328 -0.059 0.000 1.323 72 H CA -0.184 55.825 56.048 -0.064 0.000 1.401 72 H CB -0.030 29.679 29.762 -0.088 0.000 1.556 72 H HN 0.534 nan 8.280 nan 0.000 0.502 73 T N 0.627 115.161 114.554 -0.033 0.000 2.754 73 T HA 0.255 4.604 4.350 -0.001 0.000 0.286 73 T C 0.422 175.096 174.700 -0.044 0.000 0.997 73 T CA -0.751 61.340 62.100 -0.014 0.000 0.982 73 T CB 1.197 70.056 68.868 -0.014 0.000 1.027 73 T HN 0.801 nan 8.240 nan 0.000 0.529 74 Q N -0.644 119.162 119.800 0.010 0.000 0.903 74 Q HA -0.228 4.111 4.340 -0.001 0.000 0.328 74 Q C 1.618 177.662 176.000 0.073 0.000 1.052 74 Q CA 0.844 56.679 55.803 0.054 0.000 0.518 74 Q CB -1.924 26.869 28.738 0.092 0.000 5.039 74 Q HN 1.047 nan 8.270 nan 0.000 0.421 75 G N 0.563 109.478 108.800 0.192 0.000 2.475 75 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.220 75 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.220 75 G C 0.679 175.631 174.900 0.087 0.000 1.125 75 G CA 1.168 46.392 45.100 0.206 0.000 0.755 75 G HN 0.401 nan 8.290 nan 0.000 0.565 76 I N 2.464 122.991 120.570 -0.071 0.000 2.872 76 I HA 0.052 4.221 4.170 -0.001 0.000 0.287 76 I C -2.040 174.005 176.117 -0.120 0.000 1.197 76 I CA -1.358 59.816 61.300 -0.211 0.000 1.390 76 I CB 0.234 37.900 38.000 -0.556 0.000 1.400 76 I HN -0.053 nan 8.210 nan 0.000 0.544 77 P HA -0.041 nan 4.420 nan 0.000 0.263 77 P C -0.441 176.748 177.300 -0.185 0.000 1.195 77 P CA 0.059 63.109 63.100 -0.083 0.000 0.762 77 P CB 0.368 32.051 31.700 -0.027 0.000 0.799 78 D N 3.232 123.491 120.400 -0.235 0.000 2.441 78 D HA 0.044 4.683 4.640 -0.001 0.000 0.221 78 D C 0.725 176.843 176.300 -0.305 0.000 1.156 78 D CA -0.473 53.249 54.000 -0.463 0.000 0.896 78 D CB -0.151 40.390 40.800 -0.431 0.000 1.028 78 D HN 0.182 nan 8.370 nan 0.000 0.509 79 F N 3.471 123.097 119.950 -0.540 0.000 2.154 79 F HA -0.207 4.320 4.527 -0.001 0.000 0.301 79 F C 1.031 176.373 175.800 -0.762 0.000 1.087 79 F CA 1.586 59.176 58.000 -0.682 0.000 1.274 79 F CB -0.085 38.341 39.000 -0.957 0.000 1.009 79 F HN 0.312 nan 8.300 nan 0.000 0.485 80 F N 0.265 120.029 119.950 -0.310 0.000 2.123 80 F HA -0.006 4.521 4.527 -0.001 0.000 0.289 80 F C 2.344 178.090 175.800 -0.091 0.000 1.099 80 F CA 1.153 58.876 58.000 -0.463 0.000 1.234 80 F CB -0.955 37.790 39.000 -0.425 0.000 1.034 80 F HN -0.324 nan 8.300 nan 0.000 0.479 81 K N 0.333 120.826 120.400 0.155 0.000 2.103 81 K HA -0.207 4.113 4.320 -0.001 0.000 0.207 81 K C 1.933 178.649 176.600 0.194 0.000 1.048 81 K CA 1.478 57.906 56.287 0.235 0.000 0.930 81 K CB -0.404 32.114 32.500 0.029 0.000 0.716 81 K HN 0.409 nan 8.250 nan 0.000 0.444 82 Q N 0.180 119.967 119.800 -0.021 0.000 2.291 82 Q HA -0.060 4.279 4.340 -0.001 0.000 0.205 82 Q C 1.853 177.783 176.000 -0.117 0.000 0.970 82 Q CA 0.912 56.676 55.803 -0.065 0.000 0.876 82 Q CB 0.098 28.748 28.738 -0.146 0.000 0.935 82 Q HN 0.175 nan 8.270 nan 0.000 0.455 83 S N 0.102 115.655 115.700 -0.245 0.000 2.474 83 S HA -0.015 4.454 4.470 -0.001 0.000 0.235 83 S C 0.214 174.624 174.600 -0.317 0.000 0.997 83 S CA 0.401 58.380 58.200 -0.369 0.000 0.949 83 S CB -0.026 62.889 63.200 -0.474 0.000 0.766 83 S HN 0.178 nan 8.310 nan 0.000 0.517 84 F N 1.990 121.956 119.950 0.027 0.000 2.410 84 F HA 0.257 4.783 4.527 -0.001 0.000 0.334 84 F C -1.081 174.727 175.800 0.013 0.000 1.134 84 F CA -2.105 55.918 58.000 0.038 0.000 1.227 84 F CB 0.295 39.329 39.000 0.056 0.000 1.194 84 F HN -0.070 nan 8.300 nan 0.000 0.571 85 P HA -0.008 nan 4.420 nan 0.000 0.245 85 P C 0.503 177.897 177.300 0.157 0.000 1.206 85 P CA 0.807 64.057 63.100 0.251 0.000 0.781 85 P CB 0.256 32.042 31.700 0.144 0.000 0.994 86 E N 0.485 120.699 120.200 0.024 0.000 2.072 86 E HA 0.152 4.501 4.350 -0.001 0.000 0.191 86 E C 1.429 177.965 176.600 -0.107 0.000 0.985 86 E CA 1.399 57.778 56.400 -0.035 0.000 0.801 86 E CB -0.721 28.944 29.700 -0.059 0.000 0.750 86 E HN 0.331 nan 8.360 nan 0.000 0.452 87 G N -0.595 108.012 108.800 -0.320 0.000 2.548 87 G HA2 0.013 3.972 3.960 -0.001 0.000 0.208 87 G HA3 0.013 3.972 3.960 -0.001 0.000 0.208 87 G C -0.599 174.146 174.900 -0.259 0.000 1.308 87 G CA -0.518 44.272 45.100 -0.517 0.000 0.924 87 G HN 0.396 nan 8.290 nan 0.000 0.540 88 F N -2.452 117.372 119.950 -0.209 0.000 2.779 88 F HA 0.893 5.420 4.527 -0.001 0.000 0.316 88 F C -0.032 175.801 175.800 0.055 0.000 1.164 88 F CA -0.293 57.661 58.000 -0.077 0.000 0.924 88 F CB 1.340 40.310 39.000 -0.050 0.000 1.348 88 F HN 1.311 nan 8.300 nan 0.000 0.467 89 T N -1.161 113.617 114.554 0.374 0.000 2.916 89 T HA 0.706 5.056 4.350 -0.001 0.000 0.292 89 T C -1.504 173.494 174.700 0.497 0.000 1.055 89 T CA -0.613 61.617 62.100 0.217 0.000 1.009 89 T CB 2.229 71.134 68.868 0.061 0.000 1.118 89 T HN 1.269 nan 8.240 nan 0.000 0.497 90 W N 1.346 122.787 121.300 0.236 0.000 2.950 90 W HA 0.761 5.420 4.660 -0.001 0.000 0.340 90 W C -1.297 175.226 176.519 0.007 0.000 1.139 90 W CA -1.060 56.374 57.345 0.148 0.000 1.188 90 W CB 1.247 30.867 29.460 0.267 0.000 1.426 90 W HN 1.038 nan 8.180 nan 0.000 0.531 91 E N 2.179 122.543 120.200 0.274 0.000 2.383 91 E HA 0.771 5.121 4.350 -0.001 0.000 0.275 91 E C -1.644 175.072 176.600 0.193 0.000 0.918 91 E CA -1.235 55.268 56.400 0.171 0.000 0.764 91 E CB 3.449 33.154 29.700 0.008 0.000 1.252 91 E HN 0.553 nan 8.360 nan 0.000 0.449 92 R N 1.248 121.874 120.500 0.210 0.000 2.604 92 R HA 0.474 4.814 4.340 -0.001 0.000 0.270 92 R C -2.172 174.186 176.300 0.097 0.000 1.052 92 R CA -0.818 55.360 56.100 0.130 0.000 0.902 92 R CB 2.569 32.980 30.300 0.185 0.000 1.233 92 R HN 0.456 nan 8.270 nan 0.000 0.455 93 V N 3.319 123.258 119.914 0.041 0.000 2.448 93 V HA 0.564 4.683 4.120 -0.001 0.000 0.295 93 V C -1.098 175.012 176.094 0.027 0.000 1.025 93 V CA -0.052 62.275 62.300 0.045 0.000 0.859 93 V CB 1.960 33.797 31.823 0.024 0.000 0.988 93 V HN 0.857 nan 8.190 nan 0.000 0.431 94 T N 5.199 119.788 114.554 0.059 0.000 2.758 94 T HA 0.453 4.802 4.350 -0.001 0.000 0.285 94 T C -0.206 174.509 174.700 0.025 0.000 0.981 94 T CA -0.172 61.935 62.100 0.011 0.000 0.965 94 T CB 1.058 69.961 68.868 0.058 0.000 0.927 94 T HN 0.788 nan 8.240 nan 0.000 0.448 95 T N 4.005 118.517 114.554 -0.070 0.000 2.772 95 T HA 0.386 4.735 4.350 -0.001 0.000 0.288 95 T C -0.614 174.015 174.700 -0.119 0.000 0.994 95 T CA -0.478 61.600 62.100 -0.038 0.000 0.951 95 T CB 0.120 68.971 68.868 -0.029 0.000 0.933 95 T HN 0.374 nan 8.240 nan 0.000 0.447 96 Y N 1.740 122.034 120.300 -0.010 0.000 2.319 96 Y HA 0.157 4.707 4.550 -0.001 0.000 0.328 96 Y C 1.800 177.700 175.900 -0.001 0.000 1.133 96 Y CA -0.536 57.583 58.100 0.031 0.000 1.265 96 Y CB 0.652 39.134 38.460 0.036 0.000 1.218 96 Y HN 0.703 nan 8.280 nan 0.000 0.508 97 E N 0.868 121.144 120.200 0.126 0.000 2.333 97 E HA -0.177 4.173 4.350 -0.001 0.000 0.198 97 E C 0.472 177.119 176.600 0.079 0.000 1.007 97 E CA 1.163 57.610 56.400 0.078 0.000 0.845 97 E CB 0.074 29.813 29.700 0.066 0.000 0.766 97 E HN 0.686 nan 8.360 nan 0.000 0.507 98 D N -1.303 119.165 120.400 0.114 0.000 2.395 98 D HA 0.084 4.724 4.640 -0.001 0.000 0.226 98 D C 1.135 177.445 176.300 0.017 0.000 1.146 98 D CA 0.500 54.540 54.000 0.067 0.000 0.830 98 D CB 0.613 41.460 40.800 0.079 0.000 0.958 98 D HN 0.168 nan 8.370 nan 0.000 0.501 99 G N -0.755 108.038 108.800 -0.011 0.000 2.541 99 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.201 99 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.201 99 G C 0.728 175.475 174.900 -0.255 0.000 1.026 99 G CA -0.200 44.844 45.100 -0.095 0.000 0.687 99 G HN 0.718 nan 8.290 nan 0.000 0.492 100 G N -0.008 108.485 108.800 -0.513 0.000 2.432 100 G HA2 0.541 4.500 3.960 -0.001 0.000 0.239 100 G HA3 0.541 4.500 3.960 -0.001 0.000 0.239 100 G C -0.307 174.225 174.900 -0.613 0.000 1.291 100 G CA 0.719 45.000 45.100 -1.365 0.000 0.863 100 G HN 1.134 nan 8.290 nan 0.000 0.560 101 V N 3.805 123.427 119.914 -0.487 0.000 2.531 101 V HA 0.440 4.559 4.120 -0.001 0.000 0.301 101 V C -0.349 175.827 176.094 0.137 0.000 1.034 101 V CA -0.888 61.377 62.300 -0.057 0.000 0.865 101 V CB 1.730 33.529 31.823 -0.039 0.000 0.995 101 V HN 0.661 nan 8.190 nan 0.000 0.424 102 L N 5.556 126.937 121.223 0.262 0.000 2.376 102 L HA 0.715 5.055 4.340 -0.001 0.000 0.275 102 L C -0.114 176.867 176.870 0.186 0.000 0.987 102 L CA -0.038 54.974 54.840 0.287 0.000 0.828 102 L CB 2.155 44.461 42.059 0.412 0.000 1.249 102 L HN 0.895 nan 8.230 nan 0.000 0.409 103 T N 1.936 116.573 114.554 0.137 0.000 2.794 103 T HA 0.854 5.204 4.350 -0.001 0.000 0.280 103 T C -0.321 174.438 174.700 0.099 0.000 0.987 103 T CA -0.582 61.579 62.100 0.103 0.000 0.993 103 T CB 1.990 70.894 68.868 0.060 0.000 0.939 103 T HN 0.787 nan 8.240 nan 0.000 0.449 104 A N 2.836 125.729 122.820 0.122 0.000 2.414 104 A HA 0.882 5.201 4.320 -0.001 0.000 0.306 104 A C 0.105 177.645 177.584 -0.074 0.000 1.054 104 A CA -0.964 51.112 52.037 0.066 0.000 0.724 104 A CB 1.567 20.715 19.000 0.247 0.000 1.267 104 A HN 1.284 nan 8.150 nan 0.000 0.418 105 T N -0.271 114.130 114.554 -0.254 0.000 2.886 105 T HA 0.732 5.081 4.350 -0.001 0.000 0.292 105 T C -0.868 173.492 174.700 -0.567 0.000 1.012 105 T CA -0.674 61.211 62.100 -0.358 0.000 0.982 105 T CB 1.792 70.546 68.868 -0.190 0.000 1.018 105 T HN 0.723 nan 8.240 nan 0.000 0.451 106 Q N 1.623 120.957 119.800 -0.777 0.000 2.359 106 Q HA 0.316 4.656 4.340 -0.001 0.000 0.274 106 Q C -2.014 173.693 176.000 -0.487 0.000 1.074 106 Q CA -0.485 54.820 55.803 -0.831 0.000 0.810 106 Q CB 2.808 30.485 28.738 -1.768 0.000 1.342 106 Q HN 0.941 nan 8.270 nan 0.000 0.427 107 D N 1.761 121.986 120.400 -0.292 0.000 2.375 107 D HA 0.413 5.052 4.640 -0.001 0.000 0.247 107 D C -1.199 175.025 176.300 -0.126 0.000 1.061 107 D CA -0.137 53.754 54.000 -0.180 0.000 0.834 107 D CB 1.622 42.360 40.800 -0.103 0.000 1.247 107 D HN 0.385 nan 8.370 nan 0.000 0.489 108 T N 2.130 116.540 114.554 -0.241 0.000 2.770 108 T HA 0.435 4.784 4.350 -0.001 0.000 0.283 108 T C -0.118 174.522 174.700 -0.100 0.000 0.988 108 T CA -0.579 61.408 62.100 -0.189 0.000 0.957 108 T CB 1.179 69.609 68.868 -0.732 0.000 0.930 108 T HN 0.434 nan 8.240 nan 0.000 0.443 109 S N 2.833 118.609 115.700 0.127 0.000 2.704 109 S HA 0.849 5.319 4.470 -0.001 0.000 0.296 109 S C -1.327 173.446 174.600 0.289 0.000 1.138 109 S CA -1.030 57.270 58.200 0.168 0.000 0.875 109 S CB 1.604 64.860 63.200 0.093 0.000 1.151 109 S HN 0.485 nan 8.310 nan 0.000 0.500 110 L N 1.683 123.074 121.223 0.280 0.000 2.343 110 L HA 0.591 4.930 4.340 -0.001 0.000 0.278 110 L C -1.066 175.872 176.870 0.113 0.000 0.996 110 L CA -0.147 54.806 54.840 0.188 0.000 0.831 110 L CB 1.416 43.598 42.059 0.204 0.000 1.232 110 L HN 0.935 nan 8.230 nan 0.000 0.413 111 Q N 2.957 122.801 119.800 0.072 0.000 2.271 111 Q HA 0.424 4.763 4.340 -0.001 0.000 0.268 111 Q C -1.177 174.846 176.000 0.039 0.000 1.021 111 Q CA -0.713 55.124 55.803 0.056 0.000 0.802 111 Q CB 1.699 30.471 28.738 0.058 0.000 1.282 111 Q HN 0.630 nan 8.270 nan 0.000 0.431 112 D N 2.255 122.675 120.400 0.032 0.000 2.723 112 D HA -0.193 4.447 4.640 -0.001 0.000 0.236 112 D C 0.885 177.198 176.300 0.022 0.000 1.138 112 D CA 2.105 56.120 54.000 0.024 0.000 0.676 112 D CB -1.316 39.496 40.800 0.020 0.000 1.069 112 D HN 1.245 nan 8.370 nan 0.000 0.430 113 G N -1.127 107.685 108.800 0.019 0.000 2.168 113 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.263 113 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.263 113 G C 0.495 175.408 174.900 0.021 0.000 0.977 113 G CA 0.487 45.596 45.100 0.014 0.000 0.659 113 G HN 0.893 nan 8.290 nan 0.000 0.533 114 C N 0.952 120.265 119.300 0.023 0.000 2.379 114 C HA 0.753 5.212 4.460 -0.001 0.000 0.323 114 C C 0.872 175.868 174.990 0.010 0.000 1.262 114 C CA -1.382 57.656 59.018 0.033 0.000 1.581 114 C CB 0.149 27.908 27.740 0.031 0.000 2.221 114 C HN 0.434 nan 8.230 nan 0.000 0.497 115 L N 6.568 127.785 121.223 -0.009 0.000 2.410 115 L HA 0.387 4.726 4.340 -0.001 0.000 0.273 115 L C -0.009 176.779 176.870 -0.137 0.000 1.152 115 L CA 0.211 55.036 54.840 -0.026 0.000 0.855 115 L CB 0.350 42.424 42.059 0.025 0.000 1.129 115 L HN 0.488 nan 8.230 nan 0.000 0.463 116 I N 3.744 124.307 120.570 -0.011 0.000 2.389 116 I HA 0.283 4.452 4.170 -0.001 0.000 0.288 116 I C -0.675 175.572 176.117 0.217 0.000 0.999 116 I CA -0.570 60.754 61.300 0.040 0.000 1.129 116 I CB 1.171 39.254 38.000 0.139 0.000 1.288 116 I HN 0.310 nan 8.210 nan 0.000 0.444 117 Y N 4.314 124.700 120.300 0.144 0.000 2.335 117 Y HA 0.415 4.964 4.550 -0.001 0.000 0.338 117 Y C 0.577 176.562 175.900 0.141 0.000 0.977 117 Y CA -1.340 56.828 58.100 0.114 0.000 1.114 117 Y CB 1.154 39.696 38.460 0.137 0.000 1.182 117 Y HN 0.451 nan 8.280 nan 0.000 0.463 118 N N 2.700 121.534 118.700 0.224 0.000 2.443 118 N HA 0.549 5.288 4.740 -0.001 0.000 0.269 118 N C -1.730 173.764 175.510 -0.027 0.000 0.985 118 N CA -0.218 52.913 53.050 0.135 0.000 0.921 118 N CB 1.949 40.479 38.487 0.071 0.000 1.195 118 N HN 0.358 nan 8.380 nan 0.000 0.492 119 V N 2.577 122.469 119.914 -0.037 0.000 2.604 119 V HA 0.520 4.639 4.120 -0.001 0.000 0.305 119 V C -0.220 175.790 176.094 -0.140 0.000 1.043 119 V CA -0.892 61.313 62.300 -0.158 0.000 0.888 119 V CB 2.078 33.803 31.823 -0.162 0.000 0.995 119 V HN 0.385 nan 8.190 nan 0.000 0.429 120 K N 3.941 124.238 120.400 -0.171 0.000 2.324 120 K HA 0.743 5.063 4.320 -0.001 0.000 0.253 120 K C -1.261 175.272 176.600 -0.110 0.000 0.932 120 K CA -0.474 55.730 56.287 -0.139 0.000 0.799 120 K CB 2.848 35.277 32.500 -0.118 0.000 1.154 120 K HN 0.606 nan 8.250 nan 0.000 0.425 121 I N 1.579 122.091 120.570 -0.098 0.000 2.608 121 I HA 0.405 4.575 4.170 -0.001 0.000 0.295 121 I C -0.503 175.619 176.117 0.010 0.000 1.049 121 I CA -0.708 60.589 61.300 -0.004 0.000 1.063 121 I CB 2.229 40.296 38.000 0.112 0.000 1.248 121 I HN 0.336 nan 8.210 nan 0.000 0.424 122 R N 3.444 123.977 120.500 0.054 0.000 2.539 122 R HA 0.606 4.946 4.340 -0.001 0.000 0.295 122 R C -0.924 175.439 176.300 0.106 0.000 1.138 122 R CA -0.364 55.775 56.100 0.063 0.000 0.936 122 R CB 1.664 31.986 30.300 0.037 0.000 1.182 122 R HN 0.793 nan 8.270 nan 0.000 0.459 123 G N 2.351 111.225 108.800 0.123 0.000 2.415 123 G HA2 0.581 4.540 3.960 -0.001 0.000 0.327 123 G HA3 0.581 4.540 3.960 -0.001 0.000 0.327 123 G C -0.888 174.148 174.900 0.226 0.000 1.182 123 G CA -0.409 44.831 45.100 0.232 0.000 0.924 123 G HN 0.475 nan 8.290 nan 0.000 0.470 124 V N -0.001 120.047 119.914 0.225 0.000 3.181 124 V HA 0.754 4.874 4.120 -0.001 0.000 0.308 124 V C 0.471 176.574 176.094 0.015 0.000 1.214 124 V CA -0.911 61.467 62.300 0.131 0.000 1.053 124 V CB 1.606 33.461 31.823 0.053 0.000 1.069 124 V HN 0.935 nan 8.190 nan 0.000 0.441 125 N N -0.608 118.102 118.700 0.017 0.000 2.741 125 N HA -0.215 4.525 4.740 -0.001 0.000 0.251 125 N C -0.829 174.598 175.510 -0.139 0.000 1.112 125 N CA 1.064 54.077 53.050 -0.061 0.000 0.750 125 N CB -1.553 36.875 38.487 -0.099 0.000 1.119 125 N HN 0.743 nan 8.380 nan 0.000 0.561 126 F N 0.942 120.876 119.950 -0.027 0.000 2.467 126 F HA 0.191 4.718 4.527 -0.000 0.000 0.362 126 F C 1.422 177.212 175.800 -0.016 0.000 1.090 126 F CA 0.150 58.121 58.000 -0.049 0.000 1.202 126 F CB 0.612 39.551 39.000 -0.102 0.000 1.113 126 F HN 0.034 nan 8.300 nan 0.000 0.541 127 T N -0.712 113.921 114.554 0.131 0.000 2.888 127 T HA 0.078 4.427 4.350 -0.001 0.000 0.301 127 T C 1.241 176.002 174.700 0.102 0.000 1.001 127 T CA -0.235 61.917 62.100 0.088 0.000 1.147 127 T CB 1.106 70.007 68.868 0.055 0.000 0.931 127 T HN 0.700 nan 8.240 nan 0.000 0.541 128 S N 2.595 118.347 115.700 0.086 0.000 2.419 128 S HA -0.164 4.305 4.470 -0.001 0.000 0.233 128 S C 1.453 176.091 174.600 0.063 0.000 1.016 128 S CA 1.024 59.275 58.200 0.085 0.000 0.974 128 S CB -0.700 62.546 63.200 0.077 0.000 0.786 128 S HN 0.850 nan 8.310 nan 0.000 0.492 129 N N 1.323 120.054 118.700 0.052 0.000 2.353 129 N HA 0.208 4.948 4.740 -0.001 0.000 0.185 129 N C 0.908 176.439 175.510 0.036 0.000 1.098 129 N CA 0.063 53.136 53.050 0.038 0.000 0.872 129 N CB 0.113 38.619 38.487 0.031 0.000 0.970 129 N HN 0.522 nan 8.380 nan 0.000 0.467 130 G N 1.570 110.399 108.800 0.049 0.000 2.651 130 G HA2 0.084 4.043 3.960 -0.001 0.000 0.260 130 G HA3 0.084 4.043 3.960 -0.001 0.000 0.260 130 G C -1.425 173.496 174.900 0.034 0.000 1.216 130 G CA -0.826 44.303 45.100 0.048 0.000 0.913 130 G HN -0.052 nan 8.290 nan 0.000 0.535 131 P HA -0.074 nan 4.420 nan 0.000 0.220 131 P C 1.897 179.189 177.300 -0.015 0.000 1.148 131 P CA 0.501 63.601 63.100 -0.000 0.000 0.803 131 P CB 0.160 31.858 31.700 -0.004 0.000 0.782 132 V N 0.151 120.060 119.914 -0.009 0.000 2.283 132 V HA -0.179 3.940 4.120 -0.001 0.000 0.243 132 V C 2.626 178.698 176.094 -0.037 0.000 1.039 132 V CA 1.700 63.962 62.300 -0.062 0.000 1.016 132 V CB -1.033 30.696 31.823 -0.157 0.000 0.650 132 V HN 0.020 nan 8.190 nan 0.000 0.449 133 M N -0.682 118.919 119.600 0.002 0.000 2.394 133 M HA -0.027 4.452 4.480 -0.001 0.000 0.264 133 M C 1.851 178.155 176.300 0.007 0.000 1.073 133 M CA 1.180 56.494 55.300 0.023 0.000 1.111 133 M CB -0.891 31.747 32.600 0.063 0.000 1.401 133 M HN 0.332 nan 8.290 nan 0.000 0.448 134 Q N 0.635 120.435 119.800 0.001 0.000 2.360 134 Q HA 0.107 4.446 4.340 -0.001 0.000 0.202 134 Q C 0.013 175.996 176.000 -0.028 0.000 0.915 134 Q CA 0.074 55.871 55.803 -0.011 0.000 0.943 134 Q CB 0.166 28.902 28.738 -0.003 0.000 1.064 134 Q HN 0.456 nan 8.270 nan 0.000 0.511 135 K N 0.944 121.323 120.400 -0.035 0.000 3.244 135 K HA -0.139 4.181 4.320 -0.001 0.000 0.270 135 K C -0.166 176.405 176.600 -0.049 0.000 1.016 135 K CA 0.292 56.550 56.287 -0.049 0.000 0.754 135 K CB -0.553 31.909 32.500 -0.063 0.000 1.326 135 K HN -0.000 nan 8.250 nan 0.000 0.465 136 K N 0.660 121.032 120.400 -0.047 0.000 2.681 136 K HA 0.055 4.374 4.320 -0.001 0.000 0.211 136 K C 0.494 177.051 176.600 -0.071 0.000 1.075 136 K CA 0.241 56.498 56.287 -0.051 0.000 1.141 136 K CB 0.791 33.268 32.500 -0.038 0.000 0.896 136 K HN 0.504 nan 8.250 nan 0.000 0.470 137 T N -2.601 111.902 114.554 -0.086 0.000 2.940 137 T HA 0.629 4.978 4.350 -0.001 0.000 0.288 137 T C 0.375 175.000 174.700 -0.126 0.000 1.033 137 T CA -0.778 61.246 62.100 -0.127 0.000 1.033 137 T CB 1.464 70.233 68.868 -0.166 0.000 1.079 137 T HN 0.079 nan 8.240 nan 0.000 0.496 138 L N 1.659 122.789 121.223 -0.155 0.000 3.193 138 L HA 0.555 4.894 4.340 -0.001 0.000 0.305 138 L C 0.957 177.753 176.870 -0.124 0.000 1.299 138 L CA -0.432 54.338 54.840 -0.117 0.000 0.904 138 L CB -0.050 41.950 42.059 -0.098 0.000 1.331 138 L HN 1.327 nan 8.230 nan 0.000 0.588 139 G N -0.626 108.057 108.800 -0.194 0.000 2.756 139 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.678 139 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.678 139 G C -1.167 173.584 174.900 -0.248 0.000 1.349 139 G CA -0.819 44.178 45.100 -0.171 0.000 0.847 139 G HN 0.164 nan 8.290 nan 0.000 0.548 140 W N 0.711 122.067 121.300 0.093 0.000 2.449 140 W HA 0.600 5.259 4.660 -0.001 0.000 0.331 140 W C 0.880 177.453 176.519 0.090 0.000 1.119 140 W CA -0.704 56.701 57.345 0.100 0.000 1.240 140 W CB 0.957 30.467 29.460 0.082 0.000 1.251 140 W HN 0.557 nan 8.180 nan 0.000 0.576 141 E N 1.130 121.550 120.200 0.366 0.000 2.391 141 E HA 0.302 4.652 4.350 -0.001 0.000 0.255 141 E C 0.179 176.893 176.600 0.189 0.000 1.187 141 E CA -0.159 56.376 56.400 0.225 0.000 0.941 141 E CB 0.338 30.126 29.700 0.148 0.000 1.010 141 E HN 0.489 nan 8.360 nan 0.000 0.458 142 A N 0.366 123.253 122.820 0.112 0.000 2.466 142 A HA 0.482 4.801 4.320 -0.001 0.000 0.238 142 A C 0.503 178.114 177.584 0.045 0.000 1.074 142 A CA 0.649 52.727 52.037 0.068 0.000 0.774 142 A CB 0.229 19.256 19.000 0.045 0.000 1.015 142 A HN 0.504 nan 8.150 nan 0.000 0.498 143 G N -0.766 108.041 108.800 0.011 0.000 2.672 143 G HA2 0.589 4.548 3.960 -0.001 0.000 0.292 143 G HA3 0.589 4.548 3.960 -0.001 0.000 0.292 143 G C -1.007 173.884 174.900 -0.015 0.000 1.375 143 G CA -0.352 44.744 45.100 -0.007 0.000 0.890 143 G HN 0.748 nan 8.290 nan 0.000 0.476 144 T N 0.629 115.181 114.554 -0.005 0.000 2.812 144 T HA 0.452 4.801 4.350 -0.001 0.000 0.282 144 T C -0.587 174.129 174.700 0.027 0.000 0.990 144 T CA -0.384 61.728 62.100 0.019 0.000 0.960 144 T CB 1.753 70.641 68.868 0.033 0.000 0.948 144 T HN 0.543 nan 8.240 nan 0.000 0.438 145 E N 3.525 123.737 120.200 0.020 0.000 2.191 145 E HA 0.469 4.818 4.350 -0.001 0.000 0.278 145 E C -0.730 175.880 176.600 0.016 0.000 0.972 145 E CA -0.641 55.763 56.400 0.007 0.000 0.804 145 E CB 1.082 30.765 29.700 -0.027 0.000 1.110 145 E HN 0.534 nan 8.360 nan 0.000 0.394 146 M N 5.481 125.089 119.600 0.014 0.000 2.157 146 M HA 0.308 4.788 4.480 -0.001 0.000 0.354 146 M C -1.821 174.380 176.300 -0.164 0.000 1.170 146 M CA -0.663 54.563 55.300 -0.123 0.000 1.060 146 M CB 0.479 33.096 32.600 0.028 0.000 1.615 146 M HN 0.469 nan 8.290 nan 0.000 0.460 147 L N 6.305 127.284 121.223 -0.407 0.000 2.342 147 L HA 0.685 5.025 4.340 -0.001 0.000 0.271 147 L C -1.208 175.547 176.870 -0.192 0.000 1.008 147 L CA -0.479 54.144 54.840 -0.362 0.000 0.818 147 L CB 1.958 43.605 42.059 -0.687 0.000 1.296 147 L HN 0.677 nan 8.230 nan 0.000 0.427 148 Y N 0.446 120.624 120.300 -0.204 0.000 2.519 148 Y HA 0.719 5.268 4.550 -0.001 0.000 0.336 148 Y C -3.030 172.802 175.900 -0.113 0.000 1.089 148 Y CA -3.036 54.986 58.100 -0.130 0.000 1.025 148 Y CB 0.871 39.265 38.460 -0.109 0.000 1.318 148 Y HN 0.327 nan 8.280 nan 0.000 0.452 149 P HA 0.378 nan 4.420 nan 0.000 0.267 149 P C -0.836 176.431 177.300 -0.056 0.000 1.205 149 P CA 0.418 63.465 63.100 -0.089 0.000 0.765 149 P CB 1.020 32.711 31.700 -0.015 0.000 0.828 150 A N 3.308 126.041 122.820 -0.146 0.000 2.480 150 A HA 0.500 4.819 4.320 -0.001 0.000 0.289 150 A C -0.627 176.906 177.584 -0.085 0.000 1.044 150 A CA -0.570 51.416 52.037 -0.085 0.000 0.761 150 A CB 0.413 19.330 19.000 -0.139 0.000 1.289 150 A HN 0.674 nan 8.150 nan 0.000 0.401 151 D N 1.324 121.703 120.400 -0.035 0.000 2.890 151 D HA 0.097 4.736 4.640 -0.001 0.000 0.226 151 D C 1.172 177.462 176.300 -0.017 0.000 1.207 151 D CA 2.125 56.112 54.000 -0.021 0.000 0.764 151 D CB -1.466 39.325 40.800 -0.016 0.000 0.948 151 D HN 2.409 nan 8.370 nan 0.000 0.404 152 G N -1.274 107.520 108.800 -0.009 0.000 2.284 152 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.261 152 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.261 152 G C 0.778 175.705 174.900 0.044 0.000 0.997 152 G CA 0.731 45.843 45.100 0.021 0.000 0.621 152 G HN 1.573 nan 8.290 nan 0.000 0.534 153 G N -1.318 107.453 108.800 -0.048 0.000 3.252 153 G HA2 0.744 4.703 3.960 -0.001 0.000 0.181 153 G HA3 0.744 4.703 3.960 -0.001 0.000 0.181 153 G C -1.442 173.170 174.900 -0.480 0.000 1.187 153 G CA -0.453 44.534 45.100 -0.190 0.000 0.886 153 G HN 0.681 nan 8.290 nan 0.000 0.615 154 L N 0.308 121.159 121.223 -0.619 0.000 2.354 154 L HA 0.591 4.930 4.340 -0.001 0.000 0.264 154 L C -0.483 176.166 176.870 -0.368 0.000 1.008 154 L CA -0.950 53.577 54.840 -0.522 0.000 0.819 154 L CB 2.049 43.732 42.059 -0.628 0.000 1.339 154 L HN 0.525 nan 8.230 nan 0.000 0.420 155 E N 0.651 120.492 120.200 -0.597 0.000 2.263 155 E HA 0.790 5.140 4.350 -0.001 0.000 0.264 155 E C -0.703 175.613 176.600 -0.473 0.000 0.923 155 E CA -0.864 55.147 56.400 -0.648 0.000 0.802 155 E CB 2.392 31.527 29.700 -0.941 0.000 1.228 155 E HN 0.685 nan 8.360 nan 0.000 0.417 156 G N 0.717 109.381 108.800 -0.227 0.000 2.612 156 G HA2 0.620 4.579 3.960 -0.001 0.000 0.298 156 G HA3 0.620 4.579 3.960 -0.001 0.000 0.298 156 G C -0.849 174.059 174.900 0.013 0.000 1.336 156 G CA -0.601 44.493 45.100 -0.010 0.000 0.953 156 G HN 0.110 nan 8.290 nan 0.000 0.482 157 R N -0.000 120.535 120.500 0.059 0.000 2.621 157 R HA 0.769 5.108 4.340 -0.001 0.000 0.284 157 R C -0.790 175.521 176.300 0.018 0.000 0.998 157 R CA -0.717 55.410 56.100 0.045 0.000 0.895 157 R CB 1.763 32.114 30.300 0.086 0.000 1.195 157 R HN 0.972 nan 8.270 nan 0.000 0.450 158 S N 0.433 116.125 115.700 -0.013 0.000 2.570 158 S HA 0.494 4.963 4.470 -0.001 0.000 0.270 158 S C -1.395 173.181 174.600 -0.040 0.000 1.149 158 S CA -0.979 57.207 58.200 -0.022 0.000 0.837 158 S CB 2.608 65.782 63.200 -0.043 0.000 1.124 158 S HN 0.375 nan 8.310 nan 0.000 0.465 159 D N 1.536 121.919 120.400 -0.028 0.000 2.308 159 D HA 0.436 5.076 4.640 -0.001 0.000 0.242 159 D C -0.645 175.646 176.300 -0.014 0.000 1.059 159 D CA -0.260 53.724 54.000 -0.026 0.000 0.830 159 D CB 1.558 42.352 40.800 -0.010 0.000 1.161 159 D HN 0.508 nan 8.370 nan 0.000 0.494 160 E N 0.399 120.597 120.200 -0.003 0.000 2.244 160 E HA 0.658 5.008 4.350 -0.001 0.000 0.266 160 E C -0.878 175.893 176.600 0.285 0.000 0.914 160 E CA -1.101 55.347 56.400 0.081 0.000 0.794 160 E CB 2.530 32.154 29.700 -0.126 0.000 1.210 160 E HN 0.380 nan 8.360 nan 0.000 0.414 161 A N 2.252 125.309 122.820 0.395 0.000 2.311 161 A HA 0.448 4.767 4.320 -0.001 0.000 0.306 161 A C -1.118 176.708 177.584 0.404 0.000 1.189 161 A CA -0.642 51.590 52.037 0.324 0.000 0.791 161 A CB 0.457 19.496 19.000 0.065 0.000 1.172 161 A HN 0.349 nan 8.150 nan 0.000 0.481 162 L N 2.366 123.689 121.223 0.167 0.000 2.264 162 L HA 0.485 4.825 4.340 -0.001 0.000 0.289 162 L C 0.074 176.883 176.870 -0.102 0.000 1.044 162 L CA -0.207 54.441 54.840 -0.320 0.000 0.807 162 L CB 0.676 42.382 42.059 -0.588 0.000 1.192 162 L HN 0.630 nan 8.230 nan 0.000 0.425 163 K N 4.893 125.205 120.400 -0.147 0.000 2.382 163 K HA 0.432 4.752 4.320 -0.001 0.000 0.275 163 K C -0.893 175.571 176.600 -0.227 0.000 1.009 163 K CA 0.254 56.391 56.287 -0.250 0.000 0.970 163 K CB 0.511 32.906 32.500 -0.176 0.000 0.934 163 K HN 0.563 nan 8.250 nan 0.000 0.479 164 L N 2.417 123.500 121.223 -0.234 0.000 2.342 164 L HA 0.380 4.719 4.340 -0.001 0.000 0.271 164 L C -0.356 176.438 176.870 -0.126 0.000 1.008 164 L CA -1.511 53.239 54.840 -0.149 0.000 0.818 164 L CB 1.820 43.813 42.059 -0.110 0.000 1.296 164 L HN 0.295 nan 8.230 nan 0.000 0.427 165 V N 2.079 121.939 119.914 -0.091 0.000 2.694 165 V HA 0.125 4.244 4.120 -0.001 0.000 0.306 165 V C 1.228 177.284 176.094 -0.062 0.000 1.054 165 V CA 1.732 63.990 62.300 -0.070 0.000 1.161 165 V CB 0.517 32.307 31.823 -0.054 0.000 0.916 165 V HN 1.141 nan 8.190 nan 0.000 0.490 166 G N 2.849 111.616 108.800 -0.056 0.000 2.195 166 G HA2 0.131 4.090 3.960 -0.001 0.000 0.246 166 G HA3 0.131 4.090 3.960 -0.001 0.000 0.246 166 G C 0.911 175.778 174.900 -0.055 0.000 0.984 166 G CA 0.119 45.191 45.100 -0.046 0.000 0.633 166 G HN 2.494 nan 8.290 nan 0.000 0.525 167 G N -1.419 107.329 108.800 -0.086 0.000 2.712 167 G HA2 0.525 4.484 3.960 -0.001 0.000 0.683 167 G HA3 0.525 4.484 3.960 -0.001 0.000 0.683 167 G C 1.035 175.854 174.900 -0.134 0.000 1.320 167 G CA 0.953 45.987 45.100 -0.110 0.000 0.847 167 G HN 2.701 nan 8.290 nan 0.000 0.553 168 G N -1.015 107.680 108.800 -0.174 0.000 2.712 168 G HA2 0.457 4.417 3.960 -0.001 0.000 0.683 168 G HA3 0.457 4.417 3.960 -0.001 0.000 0.683 168 G C -0.666 174.024 174.900 -0.349 0.000 1.320 168 G CA 0.660 45.688 45.100 -0.120 0.000 0.847 168 G HN 2.177 nan 8.290 nan 0.000 0.553 169 H N -1.602 117.475 119.070 0.013 0.000 2.930 169 H HA 0.671 5.226 4.556 -0.001 0.000 0.371 169 H C -0.467 174.883 175.328 0.036 0.000 1.169 169 H CA -0.674 55.384 56.048 0.017 0.000 1.157 169 H CB 1.886 31.668 29.762 0.034 0.000 1.789 169 H HN 0.730 nan 8.280 nan 0.000 0.547 170 L N 3.162 124.482 121.223 0.162 0.000 2.296 170 L HA 0.474 4.813 4.340 -0.001 0.000 0.286 170 L C -1.346 175.650 176.870 0.211 0.000 1.023 170 L CA -0.509 54.433 54.840 0.170 0.000 0.812 170 L CB 0.589 42.750 42.059 0.170 0.000 1.223 170 L HN 0.495 nan 8.230 nan 0.000 0.421 171 I N 4.452 125.126 120.570 0.173 0.000 2.437 171 I HA 0.451 4.620 4.170 -0.001 0.000 0.298 171 I C 0.113 176.267 176.117 0.061 0.000 0.984 171 I CA -0.404 60.975 61.300 0.132 0.000 1.214 171 I CB 1.142 39.188 38.000 0.078 0.000 1.365 171 I HN 0.860 nan 8.210 nan 0.000 0.469 172 C N 4.064 123.351 119.300 -0.023 0.000 2.889 172 C HA 0.653 5.113 4.460 -0.001 0.000 0.307 172 C C -0.388 174.515 174.990 -0.146 0.000 1.251 172 C CA -0.892 57.985 59.018 -0.236 0.000 1.593 172 C CB 2.025 29.311 27.740 -0.757 0.000 2.104 172 C HN 0.882 nan 8.230 nan 0.000 0.476 173 N N 0.899 119.509 118.700 -0.149 0.000 2.321 173 N HA 0.660 5.399 4.740 -0.001 0.000 0.299 173 N C -1.956 173.493 175.510 -0.102 0.000 1.048 173 N CA -0.271 52.723 53.050 -0.093 0.000 0.836 173 N CB 1.476 39.928 38.487 -0.057 0.000 1.269 173 N HN 0.700 nan 8.380 nan 0.000 0.486 174 L N 2.824 123.994 121.223 -0.088 0.000 2.333 174 L HA 0.469 4.809 4.340 -0.001 0.000 0.280 174 L C -0.063 176.772 176.870 -0.058 0.000 1.004 174 L CA -0.335 54.455 54.840 -0.083 0.000 0.820 174 L CB 1.556 43.549 42.059 -0.111 0.000 1.247 174 L HN 0.409 nan 8.230 nan 0.000 0.416 175 K N 2.367 122.735 120.400 -0.053 0.000 2.394 175 K HA 0.679 4.999 4.320 -0.001 0.000 0.260 175 K C -0.938 175.598 176.600 -0.106 0.000 0.967 175 K CA -0.410 55.843 56.287 -0.057 0.000 0.855 175 K CB 1.781 34.261 32.500 -0.034 0.000 1.101 175 K HN 0.529 nan 8.250 nan 0.000 0.433 176 S N 1.087 116.669 115.700 -0.197 0.000 2.536 176 S HA 0.502 4.971 4.470 -0.001 0.000 0.298 176 S C -0.573 173.679 174.600 -0.579 0.000 1.083 176 S CA -0.756 57.212 58.200 -0.387 0.000 0.995 176 S CB 1.951 64.840 63.200 -0.517 0.000 1.058 176 S HN 0.430 nan 8.310 nan 0.000 0.488 177 T N 2.738 116.941 114.554 -0.586 0.000 2.812 177 T HA 0.516 4.865 4.350 -0.001 0.000 0.282 177 T C -1.560 172.828 174.700 -0.520 0.000 0.990 177 T CA -0.357 61.440 62.100 -0.505 0.000 0.960 177 T CB 0.364 69.105 68.868 -0.213 0.000 0.948 177 T HN 0.444 nan 8.240 nan 0.000 0.438 178 Y N 2.158 122.427 120.300 -0.051 0.000 2.328 178 Y HA 0.607 5.157 4.550 -0.001 0.000 0.336 178 Y C 0.637 176.619 175.900 0.138 0.000 0.960 178 Y CA -1.197 56.951 58.100 0.079 0.000 1.134 178 Y CB 1.249 39.689 38.460 -0.033 0.000 1.166 178 Y HN 0.349 nan 8.280 nan 0.000 0.464 179 R N 1.258 122.011 120.500 0.421 0.000 2.561 179 R HA 0.574 4.914 4.340 -0.001 0.000 0.297 179 R C -0.621 175.866 176.300 0.311 0.000 0.969 179 R CA -0.894 55.413 56.100 0.345 0.000 0.879 179 R CB 2.259 32.661 30.300 0.170 0.000 1.178 179 R HN 0.592 nan 8.270 nan 0.000 0.445 180 S N 1.109 116.901 115.700 0.153 0.000 2.562 180 S HA 0.160 4.630 4.470 -0.001 0.000 0.275 180 S C 0.452 175.018 174.600 -0.058 0.000 1.281 180 S CA -0.524 57.576 58.200 -0.166 0.000 1.045 180 S CB 0.821 63.704 63.200 -0.529 0.000 0.962 180 S HN 0.568 nan 8.310 nan 0.000 0.503 181 K N 1.878 122.232 120.400 -0.076 0.000 2.404 181 K HA 0.174 4.493 4.320 -0.001 0.000 0.194 181 K C 0.339 176.893 176.600 -0.076 0.000 1.023 181 K CA 0.122 56.373 56.287 -0.059 0.000 1.094 181 K CB 0.206 32.673 32.500 -0.056 0.000 0.841 181 K HN 0.381 nan 8.250 nan 0.000 0.523 182 K N 1.852 122.181 120.400 -0.118 0.000 2.172 182 K HA 0.204 4.523 4.320 -0.001 0.000 0.276 182 K C -2.527 174.029 176.600 -0.075 0.000 1.013 182 K CA -2.344 53.882 56.287 -0.102 0.000 0.913 182 K CB 0.783 33.199 32.500 -0.140 0.000 1.055 182 K HN -0.256 nan 8.250 nan 0.000 0.461 183 P HA -0.089 nan 4.420 nan 0.000 0.263 183 P C -0.137 177.145 177.300 -0.029 0.000 1.175 183 P CA 0.223 63.306 63.100 -0.029 0.000 0.761 183 P CB 0.799 32.487 31.700 -0.021 0.000 0.794 184 A N 4.863 127.674 122.820 -0.014 0.000 1.958 184 A HA -0.264 4.056 4.320 -0.001 0.000 0.221 184 A C 1.942 179.523 177.584 -0.006 0.000 1.178 184 A CA 1.586 53.621 52.037 -0.003 0.000 0.642 184 A CB -0.774 18.231 19.000 0.009 0.000 0.816 184 A HN 0.410 nan 8.150 nan 0.000 0.453 185 K N -0.022 120.373 120.400 -0.007 0.000 2.209 185 K HA -0.085 4.235 4.320 -0.001 0.000 0.204 185 K C 0.745 177.339 176.600 -0.011 0.000 1.048 185 K CA 1.243 57.527 56.287 -0.006 0.000 0.940 185 K CB -0.427 32.070 32.500 -0.005 0.000 0.729 185 K HN 0.564 nan 8.250 nan 0.000 0.451 186 N N 0.168 118.856 118.700 -0.019 0.000 2.336 186 N HA 0.039 4.778 4.740 -0.001 0.000 0.189 186 N C -0.086 175.402 175.510 -0.038 0.000 1.113 186 N CA 0.026 53.061 53.050 -0.025 0.000 0.858 186 N CB 0.348 38.819 38.487 -0.027 0.000 0.970 186 N HN 0.066 nan 8.380 nan 0.000 0.471 187 L N -0.145 121.054 121.223 -0.040 0.000 2.410 187 L HA 0.488 4.828 4.340 -0.001 0.000 0.270 187 L C -0.846 176.014 176.870 -0.017 0.000 0.983 187 L CA -0.946 53.859 54.840 -0.057 0.000 0.822 187 L CB 1.736 43.723 42.059 -0.120 0.000 1.285 187 L HN -0.250 nan 8.230 nan 0.000 0.409 188 K N 4.000 124.393 120.400 -0.012 0.000 2.253 188 K HA 0.555 4.874 4.320 -0.001 0.000 0.277 188 K C -1.500 175.126 176.600 0.044 0.000 1.053 188 K CA -0.435 55.860 56.287 0.013 0.000 0.892 188 K CB 1.194 33.697 32.500 0.005 0.000 1.102 188 K HN 0.457 nan 8.250 nan 0.000 0.469 189 V N 7.558 127.512 119.914 0.066 0.000 2.498 189 V HA 0.343 4.462 4.120 -0.001 0.000 0.279 189 V C -1.624 174.496 176.094 0.043 0.000 1.048 189 V CA -1.498 60.852 62.300 0.082 0.000 0.967 189 V CB 0.692 32.548 31.823 0.055 0.000 0.988 189 V HN 0.891 nan 8.190 nan 0.000 0.473 190 P HA 0.262 nan 4.420 nan 0.000 0.275 190 P C 0.256 177.625 177.300 0.116 0.000 1.266 190 P CA -0.048 63.097 63.100 0.075 0.000 0.793 190 P CB 0.839 32.567 31.700 0.047 0.000 1.074 191 G N -0.493 108.411 108.800 0.172 0.000 2.508 191 G HA2 0.322 4.281 3.960 -0.001 0.000 0.278 191 G HA3 0.322 4.281 3.960 -0.001 0.000 0.278 191 G C -0.379 174.673 174.900 0.254 0.000 1.389 191 G CA -0.663 44.539 45.100 0.169 0.000 1.050 191 G HN 0.371 nan 8.290 nan 0.000 0.522 192 V N 0.614 120.643 119.914 0.192 0.000 2.673 192 V HA 0.356 4.475 4.120 -0.001 0.000 0.303 192 V C 0.013 176.233 176.094 0.210 0.000 1.046 192 V CA 0.730 63.104 62.300 0.124 0.000 1.126 192 V CB -0.800 31.055 31.823 0.052 0.000 0.934 192 V HN 0.731 nan 8.190 nan 0.000 0.487 193 Y N 3.595 123.744 120.300 -0.251 0.000 2.840 193 Y HA 0.792 5.342 4.550 -0.001 0.000 0.324 193 Y C -1.820 173.644 175.900 -0.727 0.000 1.378 193 Y CA -1.858 56.054 58.100 -0.313 0.000 1.077 193 Y CB 1.525 39.904 38.460 -0.136 0.000 1.361 193 Y HN 0.393 nan 8.280 nan 0.000 0.459 194 Y N -0.007 120.353 120.300 0.100 0.000 2.524 194 Y HA 0.680 5.230 4.550 -0.001 0.000 0.347 194 Y C -1.109 174.789 175.900 -0.003 0.000 1.005 194 Y CA -1.430 56.650 58.100 -0.034 0.000 1.025 194 Y CB 2.492 40.964 38.460 0.021 0.000 1.275 194 Y HN 0.528 nan 8.280 nan 0.000 0.460 195 V N 3.033 122.977 119.914 0.051 0.000 2.444 195 V HA 0.345 4.465 4.120 -0.001 0.000 0.294 195 V C -0.946 175.152 176.094 0.007 0.000 1.022 195 V CA -0.897 61.407 62.300 0.007 0.000 0.850 195 V CB 1.540 33.323 31.823 -0.067 0.000 0.992 195 V HN 0.687 nan 8.190 nan 0.000 0.426 196 D N 5.051 125.452 120.400 0.000 0.000 2.177 196 D HA 0.640 5.279 4.640 -0.001 0.000 0.247 196 D C -0.072 176.206 176.300 -0.036 0.000 1.063 196 D CA -0.341 53.654 54.000 -0.009 0.000 0.867 196 D CB 1.941 42.742 40.800 0.002 0.000 1.168 196 D HN 0.657 nan 8.370 nan 0.000 0.445 197 R N 0.244 120.721 120.500 -0.039 0.000 2.774 197 R HA 0.689 5.028 4.340 -0.001 0.000 0.272 197 R C -0.703 175.586 176.300 -0.018 0.000 1.000 197 R CA -1.162 54.907 56.100 -0.051 0.000 0.906 197 R CB 2.363 32.601 30.300 -0.103 0.000 1.227 197 R HN 0.188 nan 8.270 nan 0.000 0.468 198 R N 2.156 122.653 120.500 -0.004 0.000 2.473 198 R HA 0.372 4.711 4.340 -0.001 0.000 0.303 198 R C -1.578 174.750 176.300 0.047 0.000 1.002 198 R CA -0.640 55.482 56.100 0.037 0.000 0.884 198 R CB 1.488 31.822 30.300 0.057 0.000 1.173 198 R HN 0.764 nan 8.270 nan 0.000 0.464 199 L N 4.026 125.286 121.223 0.062 0.000 2.287 199 L HA 0.505 4.845 4.340 -0.001 0.000 0.287 199 L C -0.949 176.010 176.870 0.147 0.000 1.022 199 L CA -0.273 54.610 54.840 0.071 0.000 0.814 199 L CB 1.317 43.393 42.059 0.028 0.000 1.217 199 L HN 0.684 nan 8.230 nan 0.000 0.420 200 E N 4.506 124.791 120.200 0.143 0.000 2.248 200 E HA 0.337 4.686 4.350 -0.001 0.000 0.267 200 E C -1.166 175.498 176.600 0.107 0.000 0.877 200 E CA -0.936 55.544 56.400 0.134 0.000 0.759 200 E CB 2.432 32.199 29.700 0.112 0.000 1.182 200 E HN 0.452 nan 8.360 nan 0.000 0.418 201 R N 4.072 124.622 120.500 0.082 0.000 2.248 201 R HA 0.129 4.468 4.340 -0.001 0.000 0.328 201 R C 0.603 176.901 176.300 -0.004 0.000 1.067 201 R CA -0.182 55.933 56.100 0.025 0.000 0.924 201 R CB 0.313 30.615 30.300 0.004 0.000 1.013 201 R HN 0.555 nan 8.270 nan 0.000 0.454 202 I N 2.987 123.546 120.570 -0.018 0.000 2.400 202 I HA 0.006 4.175 4.170 -0.001 0.000 0.248 202 I C 0.406 176.506 176.117 -0.027 0.000 1.109 202 I CA 1.328 62.615 61.300 -0.021 0.000 1.425 202 I CB -0.463 37.529 38.000 -0.013 0.000 1.094 202 I HN 0.551 nan 8.210 nan 0.000 0.425 203 K N 0.415 120.790 120.400 -0.043 0.000 2.533 203 K HA 0.457 4.777 4.320 -0.001 0.000 0.272 203 K C -1.023 175.534 176.600 -0.072 0.000 0.985 203 K CA -0.654 55.621 56.287 -0.020 0.000 0.876 203 K CB 2.786 35.322 32.500 0.060 0.000 1.452 203 K HN -0.029 nan 8.250 nan 0.000 0.439 204 E N -0.100 120.071 120.200 -0.048 0.000 2.366 204 E HA 0.751 5.100 4.350 -0.001 0.000 0.278 204 E C -1.849 174.753 176.600 0.003 0.000 0.923 204 E CA -1.029 55.322 56.400 -0.082 0.000 0.761 204 E CB 2.054 31.645 29.700 -0.182 0.000 1.231 204 E HN 0.619 nan 8.360 nan 0.000 0.443 205 A N 1.957 124.805 122.820 0.046 0.000 2.454 205 A HA 0.724 5.044 4.320 -0.001 0.000 0.302 205 A C -0.787 176.793 177.584 -0.006 0.000 1.079 205 A CA -0.205 51.845 52.037 0.021 0.000 0.731 205 A CB 1.133 20.148 19.000 0.025 0.000 1.299 205 A HN 0.869 nan 8.150 nan 0.000 0.413 206 D N 0.746 121.132 120.400 -0.023 0.000 2.746 206 D HA -0.152 4.487 4.640 -0.001 0.000 0.241 206 D C -0.222 176.052 176.300 -0.043 0.000 1.140 206 D CA 1.560 55.544 54.000 -0.027 0.000 0.707 206 D CB -1.538 39.255 40.800 -0.012 0.000 1.034 206 D HN 0.834 nan 8.370 nan 0.000 0.423 207 K N 0.685 121.050 120.400 -0.058 0.000 3.278 207 K HA -0.255 4.064 4.320 -0.001 0.000 0.270 207 K C 0.283 176.819 176.600 -0.106 0.000 0.955 207 K CA 0.956 57.196 56.287 -0.079 0.000 0.723 207 K CB -0.910 31.547 32.500 -0.071 0.000 1.382 207 K HN 0.536 nan 8.250 nan 0.000 0.461 208 E N -2.448 117.668 120.200 -0.140 0.000 2.660 208 E HA -0.240 4.110 4.350 -0.001 0.000 0.260 208 E C 0.632 177.120 176.600 -0.186 0.000 1.122 208 E CA 1.556 57.810 56.400 -0.243 0.000 0.755 208 E CB -1.663 27.860 29.700 -0.295 0.000 1.345 208 E HN 0.541 nan 8.360 nan 0.000 0.421 209 T N -1.236 113.270 114.554 -0.080 0.000 2.995 209 T HA -0.084 4.265 4.350 -0.001 0.000 0.269 209 T C 0.159 174.876 174.700 0.027 0.000 1.091 209 T CA 1.288 63.382 62.100 -0.009 0.000 1.128 209 T CB -0.085 68.794 68.868 0.020 0.000 0.891 209 T HN 0.384 nan 8.240 nan 0.000 0.492 210 Y N 0.813 121.023 120.300 -0.149 0.000 2.406 210 Y HA 0.552 5.101 4.550 -0.001 0.000 0.340 210 Y C -1.512 174.223 175.900 -0.274 0.000 0.975 210 Y CA -1.350 56.651 58.100 -0.165 0.000 1.056 210 Y CB 1.502 39.896 38.460 -0.110 0.000 1.210 210 Y HN -0.259 nan 8.280 nan 0.000 0.448 211 V N 5.820 125.049 119.914 -1.142 0.000 2.686 211 V HA 0.338 4.458 4.120 -0.001 0.000 0.306 211 V C -1.046 174.465 176.094 -0.970 0.000 1.065 211 V CA -1.027 60.696 62.300 -0.961 0.000 0.894 211 V CB 1.926 33.062 31.823 -1.145 0.000 1.004 211 V HN 0.781 nan 8.190 nan 0.000 0.424 212 E N 3.383 123.238 120.200 -0.574 0.000 2.133 212 E HA 0.504 4.854 4.350 -0.001 0.000 0.274 212 E C -1.031 175.461 176.600 -0.181 0.000 0.930 212 E CA -0.465 55.742 56.400 -0.321 0.000 0.770 212 E CB 1.505 31.147 29.700 -0.097 0.000 1.104 212 E HN 0.687 nan 8.360 nan 0.000 0.403 213 Q N 2.403 122.120 119.800 -0.138 0.000 2.345 213 Q HA 0.295 4.634 4.340 -0.001 0.000 0.268 213 Q C -1.148 174.866 176.000 0.024 0.000 1.054 213 Q CA -0.826 54.951 55.803 -0.043 0.000 0.835 213 Q CB 2.059 30.767 28.738 -0.051 0.000 1.339 213 Q HN 0.531 nan 8.270 nan 0.000 0.447 214 H N 1.502 120.549 119.070 -0.039 0.000 2.717 214 H HA 0.413 4.968 4.556 -0.001 0.000 0.366 214 H C -1.626 173.686 175.328 -0.028 0.000 1.132 214 H CA -0.310 55.714 56.048 -0.040 0.000 1.180 214 H CB 2.095 31.839 29.762 -0.030 0.000 1.678 214 H HN 0.767 nan 8.280 nan 0.000 0.537 215 E N 3.777 123.633 120.200 -0.573 0.000 2.314 215 E HA 0.409 4.758 4.350 -0.001 0.000 0.272 215 E C -1.774 174.600 176.600 -0.377 0.000 0.884 215 E CA -0.856 55.354 56.400 -0.316 0.000 0.753 215 E CB 2.911 32.485 29.700 -0.209 0.000 1.213 215 E HN 0.286 nan 8.360 nan 0.000 0.432 216 V N 2.656 122.500 119.914 -0.118 0.000 2.540 216 V HA 0.899 5.019 4.120 -0.001 0.000 0.302 216 V C -1.424 174.635 176.094 -0.058 0.000 1.035 216 V CA -0.109 62.160 62.300 -0.052 0.000 0.873 216 V CB 1.245 33.105 31.823 0.063 0.000 0.992 216 V HN 0.763 nan 8.190 nan 0.000 0.428 217 A N 5.770 128.549 122.820 -0.069 0.000 2.427 217 A HA 0.865 5.184 4.320 -0.001 0.000 0.298 217 A C -1.550 175.986 177.584 -0.079 0.000 1.036 217 A CA -0.497 51.482 52.037 -0.096 0.000 0.701 217 A CB 2.104 21.005 19.000 -0.165 0.000 1.250 217 A HN 1.097 nan 8.150 nan 0.000 0.412 218 V N 1.651 121.521 119.914 -0.074 0.000 2.623 218 V HA 0.692 4.812 4.120 -0.001 0.000 0.304 218 V C 0.419 176.460 176.094 -0.088 0.000 1.054 218 V CA -0.348 61.908 62.300 -0.072 0.000 0.882 218 V CB 1.592 33.397 31.823 -0.029 0.000 1.002 218 V HN 1.379 nan 8.190 nan 0.000 0.424 219 A N 5.794 128.511 122.820 -0.172 0.000 2.327 219 A HA 0.954 5.273 4.320 -0.001 0.000 0.283 219 A C 0.064 177.598 177.584 -0.084 0.000 1.127 219 A CA -0.463 51.491 52.037 -0.139 0.000 0.810 219 A CB 0.665 19.384 19.000 -0.468 0.000 1.066 219 A HN 1.027 nan 8.150 nan 0.000 0.492 220 R N 0.802 121.321 120.500 0.032 0.000 2.680 220 R HA 0.570 4.910 4.340 -0.001 0.000 0.269 220 R C -1.743 174.623 176.300 0.111 0.000 1.026 220 R CA -0.802 55.303 56.100 0.009 0.000 0.889 220 R CB 0.564 30.906 30.300 0.071 0.000 1.241 220 R HN 0.480 nan 8.270 nan 0.000 0.463 221 Y N 0.223 120.652 120.300 0.215 0.000 2.281 221 Y HA 0.277 4.826 4.550 -0.001 0.000 0.337 221 Y C 0.811 176.850 175.900 0.232 0.000 1.304 221 Y CA -0.987 57.278 58.100 0.274 0.000 1.465 221 Y CB 0.677 39.234 38.460 0.162 0.000 1.350 221 Y HN 0.631 nan 8.280 nan 0.000 0.575 222 C N 2.683 122.230 119.300 0.411 0.000 2.576 222 C HA 0.177 4.636 4.460 -0.001 0.000 0.401 222 C C 0.875 175.937 174.990 0.119 0.000 1.314 222 C CA -0.550 58.533 59.018 0.109 0.000 1.855 222 C CB -1.555 26.191 27.740 0.011 0.000 2.537 222 C HN 0.927 nan 8.230 nan 0.000 0.578 223 D N 4.275 124.716 120.400 0.068 0.000 2.369 223 D HA 0.091 4.731 4.640 -0.001 0.000 0.211 223 D C 0.390 176.707 176.300 0.029 0.000 1.077 223 D CA -0.115 53.924 54.000 0.065 0.000 0.842 223 D CB -0.388 40.451 40.800 0.065 0.000 0.947 223 D HN 0.616 nan 8.370 nan 0.000 0.509 224 L N 1.710 122.938 121.223 0.009 0.000 2.514 224 L HA 0.178 4.517 4.340 -0.001 0.000 0.280 224 L C -1.447 175.427 176.870 0.006 0.000 1.223 224 L CA -1.386 53.454 54.840 -0.000 0.000 0.864 224 L CB -0.271 41.779 42.059 -0.015 0.000 1.118 224 L HN 0.003 nan 8.230 nan 0.000 0.494 225 P HA -0.005 nan 4.420 nan 0.000 0.266 225 P C -0.690 176.611 177.300 0.002 0.000 1.193 225 P CA -0.147 62.955 63.100 0.003 0.000 0.770 225 P CB 0.985 32.686 31.700 0.001 0.000 0.836 226 S N 1.087 116.788 115.700 0.001 0.000 2.536 226 S HA 0.318 4.787 4.470 -0.001 0.000 0.298 226 S C 0.679 175.278 174.600 -0.002 0.000 1.083 226 S CA -0.783 57.417 58.200 0.000 0.000 0.995 226 S CB 1.107 64.307 63.200 -0.000 0.000 1.058 226 S HN 0.255 nan 8.310 nan 0.000 0.488 227 K N 2.170 122.569 120.400 -0.002 0.000 2.379 227 K HA 0.253 4.572 4.320 -0.001 0.000 0.194 227 K C 0.173 176.771 176.600 -0.003 0.000 1.031 227 K CA 0.196 56.481 56.287 -0.002 0.000 1.037 227 K CB -0.036 32.462 32.500 -0.002 0.000 0.824 227 K HN 0.447 nan 8.250 nan 0.000 0.516 228 L N 0.000 121.221 121.223 -0.003 0.000 2.949 228 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 228 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 228 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502