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 1lin_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMKDTDSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD EMIREADIDG DGQVNYEEFV QMMTAK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.016 176.000 0.026 0.000 1.003 3 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 3 Q CB 0.000 28.744 28.738 0.009 0.000 1.108 4 L N 2.086 123.333 121.223 0.040 0.000 2.660 4 L HA 0.224 4.563 4.340 -0.002 0.000 0.272 4 L C -0.086 176.811 176.870 0.043 0.000 1.194 4 L CA 1.002 55.882 54.840 0.068 0.000 0.945 4 L CB -0.191 41.918 42.059 0.085 0.000 1.212 4 L HN 0.719 nan 8.230 nan 0.000 0.490 5 T N 0.486 115.055 114.554 0.026 0.000 2.816 5 T HA 0.249 4.598 4.350 -0.002 0.000 0.282 5 T C 0.953 175.655 174.700 0.003 0.000 0.993 5 T CA -0.532 61.571 62.100 0.004 0.000 0.994 5 T CB 0.744 69.601 68.868 -0.018 0.000 1.025 5 T HN 0.670 nan 8.240 nan 0.000 0.529 6 E N -0.094 120.106 120.200 0.001 0.000 2.152 6 E HA -0.138 4.210 4.350 -0.002 0.000 0.192 6 E C 2.038 178.627 176.600 -0.019 0.000 0.983 6 E CA 0.743 57.147 56.400 0.006 0.000 0.818 6 E CB 0.010 29.715 29.700 0.008 0.000 0.758 6 E HN 0.851 nan 8.360 nan 0.000 0.467 7 E N 1.286 121.460 120.200 -0.043 0.000 2.077 7 E HA -0.255 4.094 4.350 -0.002 0.000 0.193 7 E C 1.982 178.492 176.600 -0.150 0.000 0.989 7 E CA 1.135 57.492 56.400 -0.072 0.000 0.800 7 E CB 0.096 29.756 29.700 -0.066 0.000 0.746 7 E HN 0.301 nan 8.360 nan 0.000 0.452 8 Q N 0.110 119.786 119.800 -0.205 0.000 2.124 8 Q HA -0.141 4.197 4.340 -0.002 0.000 0.202 8 Q C 2.357 178.046 176.000 -0.517 0.000 0.977 8 Q CA 1.368 56.868 55.803 -0.505 0.000 0.850 8 Q CB -0.072 28.443 28.738 -0.371 0.000 0.901 8 Q HN 0.403 nan 8.270 nan 0.000 0.429 9 I N 0.594 121.117 120.570 -0.079 0.000 2.179 9 I HA -0.295 3.874 4.170 -0.002 0.000 0.242 9 I C 2.425 178.641 176.117 0.165 0.000 1.088 9 I CA 1.122 62.527 61.300 0.175 0.000 1.357 9 I CB -0.405 37.706 38.000 0.186 0.000 1.051 9 I HN 0.161 nan 8.210 nan 0.000 0.409 10 A N 0.269 123.110 122.820 0.035 0.000 1.933 10 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 10 A C 2.202 179.799 177.584 0.022 0.000 1.175 10 A CA 1.638 53.685 52.037 0.018 0.000 0.628 10 A CB -0.569 18.425 19.000 -0.010 0.000 0.814 10 A HN 0.459 nan 8.150 nan 0.000 0.444 11 E N -0.986 119.175 120.200 -0.064 0.000 2.077 11 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 11 E C 1.588 178.278 176.600 0.151 0.000 0.989 11 E CA 1.234 57.601 56.400 -0.054 0.000 0.800 11 E CB -0.291 29.267 29.700 -0.236 0.000 0.746 11 E HN 0.663 nan 8.360 nan 0.000 0.452 12 F N 1.250 121.367 119.950 0.277 0.000 2.293 12 F HA -0.073 4.455 4.527 0.003 0.000 0.300 12 F C 2.266 178.429 175.800 0.603 0.000 1.086 12 F CA 0.788 59.070 58.000 0.471 0.000 1.375 12 F CB -0.415 38.850 39.000 0.442 0.000 1.045 12 F HN -0.109 nan 8.300 nan 0.000 0.516 13 K N 0.891 121.563 120.400 0.453 0.000 2.155 13 K HA -0.159 4.160 4.320 -0.002 0.000 0.203 13 K C 1.998 178.669 176.600 0.119 0.000 1.052 13 K CA 1.187 57.452 56.287 -0.037 0.000 0.948 13 K CB -0.230 32.052 32.500 -0.364 0.000 0.728 13 K HN 0.121 nan 8.250 nan 0.000 0.448 14 E N 0.147 120.447 120.200 0.167 0.000 2.047 14 E HA -0.057 4.292 4.350 -0.002 0.000 0.191 14 E C 1.709 178.441 176.600 0.220 0.000 0.987 14 E CA 1.639 58.126 56.400 0.145 0.000 0.799 14 E CB -0.490 29.280 29.700 0.118 0.000 0.752 14 E HN 0.268 nan 8.360 nan 0.000 0.449 15 A N 0.085 123.123 122.820 0.363 0.000 1.908 15 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 15 A C 2.247 180.079 177.584 0.414 0.000 1.181 15 A CA 1.556 53.873 52.037 0.466 0.000 0.627 15 A CB -1.138 18.291 19.000 0.714 0.000 0.818 15 A HN 0.482 nan 8.150 nan 0.000 0.445 16 F N 2.175 122.191 119.950 0.110 0.000 2.120 16 F HA -0.251 4.274 4.527 -0.003 0.000 0.300 16 F C 2.710 178.471 175.800 -0.064 0.000 1.095 16 F CA 2.145 59.944 58.000 -0.336 0.000 1.249 16 F CB -0.290 38.565 39.000 -0.243 0.000 0.995 16 F HN 0.325 nan 8.300 nan 0.000 0.480 17 S N 0.003 115.748 115.700 0.075 0.000 2.474 17 S HA -0.127 4.342 4.470 -0.002 0.000 0.235 17 S C 2.007 176.566 174.600 -0.067 0.000 0.997 17 S CA 1.020 59.209 58.200 -0.018 0.000 0.949 17 S CB -0.943 62.277 63.200 0.033 0.000 0.766 17 S HN 0.489 nan 8.310 nan 0.000 0.517 18 L N -0.915 120.280 121.223 -0.045 0.000 2.291 18 L HA 0.095 4.434 4.340 -0.002 0.000 0.214 18 L C 1.882 178.550 176.870 -0.336 0.000 1.120 18 L CA 1.109 55.846 54.840 -0.173 0.000 0.799 18 L CB -0.458 41.482 42.059 -0.197 0.000 0.925 18 L HN 0.329 nan 8.230 nan 0.000 0.446 19 F N -0.471 119.340 119.950 -0.232 0.000 2.317 19 F HA -0.023 4.502 4.527 -0.003 0.000 0.290 19 F C 1.355 176.967 175.800 -0.313 0.000 1.075 19 F CA 0.060 57.903 58.000 -0.261 0.000 1.380 19 F CB -0.110 38.685 39.000 -0.343 0.000 1.093 19 F HN -0.054 nan 8.300 nan 0.000 0.524 20 D N 1.093 121.329 120.400 -0.273 0.000 2.600 20 D HA 0.013 4.652 4.640 -0.002 0.000 0.226 20 D C 1.270 177.492 176.300 -0.131 0.000 1.119 20 D CA 0.197 54.035 54.000 -0.269 0.000 1.051 20 D CB 0.067 40.607 40.800 -0.433 0.000 1.106 20 D HN -0.080 nan 8.370 nan 0.000 0.491 21 K N 1.353 121.697 120.400 -0.092 0.000 2.020 21 K HA -0.177 4.141 4.320 -0.002 0.000 0.212 21 K C 1.211 177.786 176.600 -0.042 0.000 1.050 21 K CA 1.514 57.762 56.287 -0.065 0.000 0.929 21 K CB -0.355 32.111 32.500 -0.056 0.000 0.714 21 K HN 0.513 nan 8.250 nan 0.000 0.443 22 D N -0.723 119.657 120.400 -0.032 0.000 2.363 22 D HA 0.010 4.649 4.640 -0.002 0.000 0.226 22 D C 1.023 177.319 176.300 -0.007 0.000 1.020 22 D CA 0.813 54.803 54.000 -0.016 0.000 0.892 22 D CB -0.346 40.449 40.800 -0.010 0.000 0.900 22 D HN 0.310 nan 8.370 nan 0.000 0.531 23 G N 1.753 110.547 108.800 -0.010 0.000 2.179 23 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.257 23 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.257 23 G C 0.560 175.480 174.900 0.034 0.000 1.010 23 G CA 0.597 45.704 45.100 0.012 0.000 0.736 23 G HN 0.581 nan 8.290 nan 0.000 0.513 24 D N -0.417 120.003 120.400 0.034 0.000 2.349 24 D HA 0.318 4.957 4.640 -0.002 0.000 0.224 24 D C 1.808 178.160 176.300 0.086 0.000 1.029 24 D CA 0.632 54.661 54.000 0.048 0.000 0.879 24 D CB -0.617 40.204 40.800 0.034 0.000 0.906 24 D HN 1.557 nan 8.370 nan 0.000 0.528 25 G N -0.010 108.874 108.800 0.140 0.000 2.176 25 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.253 25 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.253 25 G C 0.371 175.483 174.900 0.353 0.000 0.979 25 G CA 0.619 45.871 45.100 0.253 0.000 0.641 25 G HN 0.898 nan 8.290 nan 0.000 0.530 26 T N -1.621 113.062 114.554 0.215 0.000 2.903 26 T HA 0.749 5.098 4.350 -0.002 0.000 0.299 26 T C -0.414 174.301 174.700 0.024 0.000 1.093 26 T CA -0.888 61.327 62.100 0.191 0.000 1.002 26 T CB 2.585 71.525 68.868 0.119 0.000 1.127 26 T HN 0.565 nan 8.240 nan 0.000 0.488 27 I N 3.035 123.599 120.570 -0.009 0.000 2.339 27 I HA 0.425 4.594 4.170 -0.002 0.000 0.290 27 I C 0.963 177.078 176.117 -0.004 0.000 0.994 27 I CA -0.673 60.577 61.300 -0.084 0.000 1.191 27 I CB 1.910 39.811 38.000 -0.165 0.000 1.343 27 I HN 0.979 nan 8.210 nan 0.000 0.458 28 T N -0.123 114.433 114.554 0.004 0.000 2.923 28 T HA 0.217 4.566 4.350 -0.002 0.000 0.281 28 T C 1.339 176.054 174.700 0.025 0.000 0.995 28 T CA -0.056 62.055 62.100 0.018 0.000 0.985 28 T CB 1.445 70.322 68.868 0.015 0.000 1.114 28 T HN 0.707 nan 8.240 nan 0.000 0.548 29 T N -0.978 113.591 114.554 0.025 0.000 2.759 29 T HA -0.122 4.227 4.350 -0.002 0.000 0.269 29 T C 1.673 176.391 174.700 0.030 0.000 1.042 29 T CA 1.062 63.180 62.100 0.029 0.000 1.140 29 T CB -0.544 68.338 68.868 0.023 0.000 0.864 29 T HN 0.668 nan 8.240 nan 0.000 0.455 30 K N 1.098 121.511 120.400 0.022 0.000 2.026 30 K HA -0.088 4.231 4.320 -0.002 0.000 0.208 30 K C 2.612 179.224 176.600 0.019 0.000 1.048 30 K CA 1.782 58.078 56.287 0.016 0.000 0.929 30 K CB -0.169 32.337 32.500 0.009 0.000 0.713 30 K HN 0.538 nan 8.250 nan 0.000 0.439 31 E N 0.707 120.920 120.200 0.022 0.000 2.077 31 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 31 E C 1.958 178.602 176.600 0.074 0.000 0.989 31 E CA 0.761 57.177 56.400 0.027 0.000 0.800 31 E CB -0.044 29.665 29.700 0.014 0.000 0.746 31 E HN 0.081 nan 8.360 nan 0.000 0.452 32 L N 0.661 121.948 121.223 0.107 0.000 2.046 32 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 32 L C 2.128 179.062 176.870 0.107 0.000 1.077 32 L CA 2.141 57.082 54.840 0.168 0.000 0.747 32 L CB -0.900 41.233 42.059 0.123 0.000 0.896 32 L HN 0.103 nan 8.230 nan 0.000 0.432 33 G N -1.750 107.086 108.800 0.061 0.000 2.421 33 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.216 33 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.216 33 G C 1.565 176.478 174.900 0.021 0.000 1.171 33 G CA 1.356 46.479 45.100 0.038 0.000 0.775 33 G HN 0.512 nan 8.290 nan 0.000 0.543 34 T N -0.802 113.757 114.554 0.009 0.000 2.867 34 T HA -0.055 4.294 4.350 -0.002 0.000 0.268 34 T C 2.298 176.978 174.700 -0.033 0.000 1.057 34 T CA 1.629 63.720 62.100 -0.014 0.000 1.136 34 T CB -0.268 68.586 68.868 -0.023 0.000 0.874 34 T HN 0.011 nan 8.240 nan 0.000 0.466 35 V N 1.414 121.305 119.914 -0.037 0.000 2.379 35 V HA -0.045 4.074 4.120 -0.002 0.000 0.245 35 V C 2.832 178.900 176.094 -0.042 0.000 1.044 35 V CA 1.977 64.219 62.300 -0.097 0.000 1.036 35 V CB -0.604 31.090 31.823 -0.216 0.000 0.664 35 V HN 0.502 nan 8.190 nan 0.000 0.453 36 M N -0.805 118.807 119.600 0.019 0.000 2.159 36 M HA -0.165 4.314 4.480 -0.002 0.000 0.263 36 M C 2.422 178.722 176.300 -0.001 0.000 1.063 36 M CA 1.757 57.074 55.300 0.029 0.000 1.110 36 M CB -0.490 32.144 32.600 0.056 0.000 1.374 36 M HN 0.206 nan 8.290 nan 0.000 0.411 37 R N -0.293 120.202 120.500 -0.008 0.000 2.115 37 R HA -0.054 4.284 4.340 -0.002 0.000 0.230 37 R C 2.216 178.495 176.300 -0.034 0.000 1.111 37 R CA 1.472 57.561 56.100 -0.017 0.000 0.976 37 R CB -0.328 29.963 30.300 -0.015 0.000 0.870 37 R HN 0.317 nan 8.270 nan 0.000 0.445 38 S N 1.075 116.747 115.700 -0.047 0.000 2.447 38 S HA -0.008 4.461 4.470 -0.002 0.000 0.233 38 S C 1.550 176.105 174.600 -0.074 0.000 1.006 38 S CA 0.760 58.923 58.200 -0.062 0.000 0.957 38 S CB 0.036 63.190 63.200 -0.077 0.000 0.773 38 S HN 0.254 nan 8.310 nan 0.000 0.507 39 L N 0.873 122.054 121.223 -0.069 0.000 2.653 39 L HA 0.285 4.623 4.340 -0.002 0.000 0.232 39 L C 1.574 178.404 176.870 -0.066 0.000 1.169 39 L CA 0.131 54.919 54.840 -0.086 0.000 0.951 39 L CB -0.498 41.519 42.059 -0.070 0.000 1.181 39 L HN 0.449 nan 8.230 nan 0.000 0.460 40 G N -0.629 108.141 108.800 -0.051 0.000 2.162 40 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.260 40 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.260 40 G C 0.310 175.196 174.900 -0.022 0.000 0.976 40 G CA -0.012 45.064 45.100 -0.039 0.000 0.655 40 G HN 0.350 nan 8.290 nan 0.000 0.533 41 Q N -0.253 119.540 119.800 -0.012 0.000 2.221 41 Q HA 0.571 4.910 4.340 -0.002 0.000 0.242 41 Q C -0.175 175.828 176.000 0.004 0.000 0.940 41 Q CA -0.690 55.115 55.803 0.003 0.000 0.896 41 Q CB 1.230 29.980 28.738 0.019 0.000 1.226 41 Q HN 0.228 nan 8.270 nan 0.000 0.463 42 N N 1.762 120.467 118.700 0.009 0.000 2.725 42 N HA 0.260 4.998 4.740 -0.002 0.000 0.248 42 N C -2.623 172.895 175.510 0.013 0.000 1.402 42 N CA -1.078 51.977 53.050 0.008 0.000 0.766 42 N CB 0.915 39.403 38.487 0.002 0.000 1.223 42 N HN 0.326 nan 8.380 nan 0.000 0.515 43 P HA 0.270 nan 4.420 nan 0.000 0.277 43 P C -0.055 177.255 177.300 0.016 0.000 1.240 43 P CA -0.183 62.929 63.100 0.021 0.000 0.798 43 P CB 0.996 32.714 31.700 0.029 0.000 0.979 44 T N -1.934 112.629 114.554 0.015 0.000 2.874 44 T HA 0.110 4.459 4.350 -0.002 0.000 0.281 44 T C 1.394 176.102 174.700 0.014 0.000 0.994 44 T CA -0.583 61.524 62.100 0.012 0.000 1.015 44 T CB 0.841 69.715 68.868 0.011 0.000 1.028 44 T HN 0.537 nan 8.240 nan 0.000 0.523 45 E N 0.926 121.133 120.200 0.012 0.000 2.219 45 E HA -0.207 4.141 4.350 -0.002 0.000 0.198 45 E C 1.937 178.545 176.600 0.013 0.000 0.998 45 E CA 1.704 58.111 56.400 0.013 0.000 0.818 45 E CB -0.984 28.722 29.700 0.010 0.000 0.741 45 E HN 0.769 nan 8.360 nan 0.000 0.477 46 A N 1.497 124.324 122.820 0.012 0.000 1.898 46 A HA -0.132 4.187 4.320 -0.002 0.000 0.214 46 A C 2.082 179.675 177.584 0.014 0.000 1.183 46 A CA 1.254 53.298 52.037 0.012 0.000 0.622 46 A CB -0.377 18.629 19.000 0.010 0.000 0.824 46 A HN 0.321 nan 8.150 nan 0.000 0.444 47 E N 0.109 120.319 120.200 0.016 0.000 2.106 47 E HA -0.117 4.232 4.350 -0.002 0.000 0.192 47 E C 1.868 178.481 176.600 0.022 0.000 0.984 47 E CA 0.994 57.405 56.400 0.018 0.000 0.806 47 E CB -0.307 29.405 29.700 0.020 0.000 0.750 47 E HN 0.587 nan 8.360 nan 0.000 0.458 48 L N 0.964 122.201 121.223 0.024 0.000 2.083 48 L HA -0.244 4.095 4.340 -0.002 0.000 0.209 48 L C 2.556 179.441 176.870 0.024 0.000 1.083 48 L CA 1.295 56.152 54.840 0.029 0.000 0.752 48 L CB -0.343 41.734 42.059 0.029 0.000 0.899 48 L HN 0.179 nan 8.230 nan 0.000 0.433 49 Q N -0.339 119.473 119.800 0.019 0.000 2.119 49 Q HA -0.198 4.141 4.340 -0.002 0.000 0.201 49 Q C 1.755 177.763 176.000 0.014 0.000 0.972 49 Q CA 1.426 57.239 55.803 0.016 0.000 0.847 49 Q CB -0.085 28.661 28.738 0.013 0.000 0.903 49 Q HN 0.512 nan 8.270 nan 0.000 0.433 50 D N 0.499 120.907 120.400 0.013 0.000 2.117 50 D HA -0.132 4.507 4.640 -0.002 0.000 0.198 50 D C 1.871 178.177 176.300 0.010 0.000 0.982 50 D CA 1.199 55.205 54.000 0.010 0.000 0.828 50 D CB -0.154 40.652 40.800 0.010 0.000 0.967 50 D HN 0.252 nan 8.370 nan 0.000 0.464 51 M N 0.065 119.673 119.600 0.014 0.000 2.117 51 M HA -0.128 4.351 4.480 -0.002 0.000 0.262 51 M C 2.046 178.351 176.300 0.008 0.000 1.065 51 M CA 0.984 56.292 55.300 0.013 0.000 1.114 51 M CB -0.074 32.541 32.600 0.025 0.000 1.361 51 M HN -0.003 nan 8.290 nan 0.000 0.408 52 I N 0.564 121.142 120.570 0.013 0.000 2.252 52 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 52 I C 1.653 177.776 176.117 0.010 0.000 1.102 52 I CA 1.746 63.055 61.300 0.014 0.000 1.385 52 I CB -1.470 36.542 38.000 0.020 0.000 1.064 52 I HN 0.399 nan 8.210 nan 0.000 0.414 53 N N 0.521 119.226 118.700 0.008 0.000 2.381 53 N HA -0.156 4.583 4.740 -0.002 0.000 0.182 53 N C 1.582 177.091 175.510 -0.002 0.000 1.025 53 N CA 0.635 53.687 53.050 0.004 0.000 0.888 53 N CB 0.043 38.533 38.487 0.005 0.000 0.965 53 N HN 0.421 nan 8.380 nan 0.000 0.438 54 E N -0.217 119.979 120.200 -0.006 0.000 2.208 54 E HA -0.051 4.298 4.350 -0.002 0.000 0.193 54 E C 1.185 177.771 176.600 -0.023 0.000 0.988 54 E CA 0.728 57.119 56.400 -0.014 0.000 0.828 54 E CB 0.351 30.041 29.700 -0.015 0.000 0.763 54 E HN 0.205 nan 8.360 nan 0.000 0.478 55 V N 0.700 120.602 119.914 -0.020 0.000 3.565 55 V HA -0.021 4.098 4.120 -0.002 0.000 0.260 55 V C 0.413 176.501 176.094 -0.010 0.000 1.231 55 V CA 0.190 62.475 62.300 -0.026 0.000 1.100 55 V CB 0.220 32.029 31.823 -0.022 0.000 0.807 55 V HN 0.092 nan 8.190 nan 0.000 0.454 56 D N 1.098 121.499 120.400 0.001 0.000 2.348 56 D HA 0.344 4.982 4.640 -0.002 0.000 0.259 56 D C 1.059 177.358 176.300 -0.001 0.000 1.296 56 D CA 0.650 54.656 54.000 0.009 0.000 0.931 56 D CB 1.456 42.264 40.800 0.014 0.000 1.067 56 D HN 0.204 nan 8.370 nan 0.000 0.503 57 A N 4.031 126.848 122.820 -0.005 0.000 1.854 57 A HA -0.139 4.180 4.320 -0.002 0.000 0.214 57 A C 1.544 179.125 177.584 -0.005 0.000 1.192 57 A CA 1.296 53.326 52.037 -0.011 0.000 0.611 57 A CB -0.224 18.763 19.000 -0.021 0.000 0.832 57 A HN 0.636 nan 8.150 nan 0.000 0.442 58 D N -1.151 119.249 120.400 0.000 0.000 2.319 58 D HA 0.253 4.892 4.640 -0.002 0.000 0.230 58 D C 1.082 177.385 176.300 0.006 0.000 1.094 58 D CA 0.614 54.616 54.000 0.003 0.000 0.856 58 D CB -0.994 39.810 40.800 0.006 0.000 0.915 58 D HN 0.711 nan 8.370 nan 0.000 0.517 59 G N 2.107 110.911 108.800 0.006 0.000 2.296 59 G HA2 -0.406 3.553 3.960 -0.002 0.000 0.282 59 G HA3 -0.406 3.553 3.960 -0.002 0.000 0.282 59 G C 0.742 175.649 174.900 0.012 0.000 1.014 59 G CA 0.641 45.746 45.100 0.008 0.000 0.812 59 G HN 0.603 nan 8.290 nan 0.000 0.508 60 N N 0.009 118.718 118.700 0.016 0.000 2.383 60 N HA 0.321 5.060 4.740 -0.002 0.000 0.192 60 N C 1.722 177.245 175.510 0.021 0.000 1.141 60 N CA 0.798 53.859 53.050 0.019 0.000 0.851 60 N CB -0.217 38.284 38.487 0.022 0.000 0.976 60 N HN 1.517 nan 8.380 nan 0.000 0.465 61 G N -0.560 108.252 108.800 0.021 0.000 2.253 61 G HA2 -0.305 3.653 3.960 -0.002 0.000 0.251 61 G HA3 -0.305 3.653 3.960 -0.002 0.000 0.251 61 G C 0.207 175.123 174.900 0.028 0.000 0.998 61 G CA 0.822 45.935 45.100 0.022 0.000 0.621 61 G HN 0.876 nan 8.290 nan 0.000 0.524 62 T N -1.269 113.306 114.554 0.037 0.000 2.926 62 T HA 0.774 5.123 4.350 -0.002 0.000 0.289 62 T C -0.442 174.299 174.700 0.069 0.000 1.054 62 T CA -1.003 61.127 62.100 0.049 0.000 1.015 62 T CB 2.471 71.372 68.868 0.054 0.000 1.167 62 T HN 0.432 nan 8.240 nan 0.000 0.526 63 I N 3.159 123.787 120.570 0.096 0.000 2.330 63 I HA 0.375 4.544 4.170 -0.002 0.000 0.289 63 I C -0.194 176.085 176.117 0.270 0.000 1.001 63 I CA -0.870 60.522 61.300 0.152 0.000 1.193 63 I CB 0.698 38.794 38.000 0.160 0.000 1.345 63 I HN 0.871 nan 8.210 nan 0.000 0.461 64 D N 4.308 124.836 120.400 0.214 0.000 2.432 64 D HA 0.137 4.776 4.640 -0.002 0.000 0.258 64 D C 0.964 177.295 176.300 0.050 0.000 1.146 64 D CA -0.594 53.532 54.000 0.211 0.000 1.015 64 D CB 0.787 41.648 40.800 0.100 0.000 1.107 64 D HN 0.296 nan 8.370 nan 0.000 0.529 65 F N 0.550 120.192 119.950 -0.512 0.000 2.095 65 F HA 0.005 4.532 4.527 0.001 0.000 0.298 65 F C -1.099 174.560 175.800 -0.235 0.000 1.104 65 F CA 0.781 58.298 58.000 -0.804 0.000 1.232 65 F CB -1.382 37.110 39.000 -0.846 0.000 0.987 65 F HN 0.282 nan 8.300 nan 0.000 0.475 66 P HA -0.189 nan 4.420 nan 0.000 0.215 66 P C 1.376 178.529 177.300 -0.247 0.000 1.153 66 P CA 2.286 65.205 63.100 -0.301 0.000 0.853 66 P CB -0.098 31.529 31.700 -0.122 0.000 0.788 67 E N -1.853 118.275 120.200 -0.120 0.000 2.110 67 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 67 E C 1.819 178.384 176.600 -0.059 0.000 0.988 67 E CA 0.852 57.214 56.400 -0.063 0.000 0.804 67 E CB -0.598 29.108 29.700 0.011 0.000 0.745 67 E HN 0.234 nan 8.360 nan 0.000 0.458 68 F N 1.273 121.107 119.950 -0.194 0.000 2.146 68 F HA -0.116 4.408 4.527 -0.003 0.000 0.298 68 F C 2.014 177.612 175.800 -0.337 0.000 1.096 68 F CA 0.978 58.880 58.000 -0.162 0.000 1.275 68 F CB -0.056 39.011 39.000 0.112 0.000 1.008 68 F HN -0.050 nan 8.300 nan 0.000 0.480 69 L N -0.324 120.637 121.223 -0.435 0.000 2.012 69 L HA -0.255 4.084 4.340 -0.002 0.000 0.210 69 L C 2.283 178.901 176.870 -0.421 0.000 1.073 69 L CA 2.150 56.658 54.840 -0.553 0.000 0.748 69 L CB -0.841 40.782 42.059 -0.727 0.000 0.891 69 L HN 0.210 nan 8.230 nan 0.000 0.431 70 T N -0.186 114.176 114.554 -0.320 0.000 2.652 70 T HA -0.335 4.014 4.350 -0.002 0.000 0.267 70 T C 1.781 176.323 174.700 -0.263 0.000 1.039 70 T CA 2.014 63.974 62.100 -0.233 0.000 1.153 70 T CB -0.288 68.480 68.868 -0.166 0.000 0.863 70 T HN 0.351 nan 8.240 nan 0.000 0.428 71 M N 0.326 119.745 119.600 -0.301 0.000 2.080 71 M HA -0.132 4.347 4.480 -0.002 0.000 0.260 71 M C 2.060 178.109 176.300 -0.418 0.000 1.068 71 M CA 1.781 56.889 55.300 -0.318 0.000 1.109 71 M CB -0.247 32.152 32.600 -0.336 0.000 1.342 71 M HN 0.147 nan 8.290 nan 0.000 0.405 72 M N 0.179 119.392 119.600 -0.645 0.000 2.213 72 M HA -0.092 4.387 4.480 -0.002 0.000 0.263 72 M C 2.419 178.347 176.300 -0.619 0.000 1.062 72 M CA 1.680 56.487 55.300 -0.822 0.000 1.105 72 M CB -1.735 30.015 32.600 -1.417 0.000 1.385 72 M HN 0.488 nan 8.290 nan 0.000 0.417 73 A N 0.405 122.961 122.820 -0.440 0.000 1.902 73 A HA -0.101 4.218 4.320 -0.002 0.000 0.217 73 A C 1.477 178.978 177.584 -0.138 0.000 1.181 73 A CA 0.796 52.712 52.037 -0.203 0.000 0.623 73 A CB -0.415 18.503 19.000 -0.136 0.000 0.818 73 A HN 0.423 nan 8.150 nan 0.000 0.443 74 R N -0.617 119.786 120.500 -0.162 0.000 2.694 74 R HA 0.465 4.804 4.340 -0.002 0.000 0.268 74 R C 0.095 176.335 176.300 -0.101 0.000 1.061 74 R CA 0.675 56.706 56.100 -0.114 0.000 1.133 74 R CB 0.183 30.415 30.300 -0.114 0.000 1.020 74 R HN 0.391 nan 8.270 nan 0.000 0.475 75 K N 0.261 120.619 120.400 -0.070 0.000 2.444 75 K HA 0.814 5.133 4.320 -0.002 0.000 0.252 75 K C -0.568 176.002 176.600 -0.050 0.000 0.993 75 K CA -0.133 56.119 56.287 -0.058 0.000 0.847 75 K CB 1.964 34.439 32.500 -0.042 0.000 1.340 75 K HN 0.620 nan 8.250 nan 0.000 0.446 76 M N -0.033 119.540 119.600 -0.045 0.000 2.683 76 M HA 0.885 5.364 4.480 -0.002 0.000 0.274 76 M C 0.272 176.552 176.300 -0.033 0.000 1.272 76 M CA -0.430 54.848 55.300 -0.036 0.000 0.833 76 M CB 0.297 32.876 32.600 -0.035 0.000 1.708 76 M HN 1.708 nan 8.290 nan 0.000 0.463 77 K N -0.074 120.310 120.400 -0.026 0.000 2.117 77 K HA 0.654 4.973 4.320 -0.002 0.000 0.240 77 K C 0.895 177.483 176.600 -0.021 0.000 1.031 77 K CA 0.693 56.965 56.287 -0.024 0.000 0.909 77 K CB -0.928 31.561 32.500 -0.018 0.000 1.097 77 K HN 1.898 nan 8.250 nan 0.000 0.492 78 D N -0.671 119.717 120.400 -0.021 0.000 2.348 78 D HA 0.058 4.697 4.640 -0.002 0.000 0.216 78 D C 1.983 178.285 176.300 0.004 0.000 0.970 78 D CA 1.883 55.875 54.000 -0.013 0.000 0.889 78 D CB -0.885 39.902 40.800 -0.022 0.000 0.912 78 D HN 0.929 nan 8.370 nan 0.000 0.524 79 T N -0.905 113.649 114.554 0.000 0.000 3.007 79 T HA 0.299 4.648 4.350 -0.002 0.000 0.270 79 T C 1.430 176.136 174.700 0.010 0.000 1.107 79 T CA 1.511 63.614 62.100 0.006 0.000 1.118 79 T CB -0.823 nan 68.868 nan 0.000 0.889 79 T HN 0.583 nan 8.240 nan 0.000 0.506 80 D N 1.261 121.664 120.400 0.006 0.000 2.489 80 D HA 0.483 5.122 4.640 -0.002 0.000 0.237 80 D C 0.511 176.825 176.300 0.023 0.000 1.212 80 D CA 0.478 54.483 54.000 0.008 0.000 1.058 80 D CB -1.342 nan 40.800 nan 0.000 1.098 80 D HN 0.518 nan 8.370 nan 0.000 0.509 81 S N 0.788 116.505 115.700 0.029 0.000 3.312 81 S HA -0.211 4.258 4.470 -0.002 0.000 0.423 81 S C 1.416 176.056 174.600 0.067 0.000 0.840 81 S CA 0.789 59.015 58.200 0.044 0.000 1.357 81 S CB -0.732 62.494 63.200 0.043 0.000 0.969 81 S HN 0.821 nan 8.310 nan 0.000 0.641 82 E N 2.308 122.551 120.200 0.071 0.000 2.204 82 E HA -0.213 4.136 4.350 -0.002 0.000 0.195 82 E C 1.486 178.169 176.600 0.138 0.000 0.990 82 E CA 1.903 58.370 56.400 0.111 0.000 0.821 82 E CB -0.125 29.635 29.700 0.100 0.000 0.750 82 E HN 0.875 nan 8.360 nan 0.000 0.477 83 E N 1.186 121.443 120.200 0.094 0.000 2.110 83 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 83 E C 1.862 178.530 176.600 0.112 0.000 0.988 83 E CA 1.669 58.121 56.400 0.085 0.000 0.804 83 E CB -0.108 29.624 29.700 0.054 0.000 0.745 83 E HN 0.411 nan 8.360 nan 0.000 0.458 84 E N -0.123 120.145 120.200 0.114 0.000 2.077 84 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 84 E C 2.179 178.903 176.600 0.207 0.000 0.989 84 E CA 1.366 57.845 56.400 0.132 0.000 0.800 84 E CB -0.172 29.592 29.700 0.106 0.000 0.746 84 E HN 0.369 nan 8.360 nan 0.000 0.452 85 I N 0.658 121.374 120.570 0.242 0.000 2.226 85 I HA -0.267 3.902 4.170 -0.002 0.000 0.245 85 I C 2.584 179.020 176.117 0.532 0.000 1.100 85 I CA 0.856 62.389 61.300 0.388 0.000 1.374 85 I CB -0.166 38.020 38.000 0.311 0.000 1.057 85 I HN 0.014 nan 8.210 nan 0.000 0.413 86 R N 1.543 122.272 120.500 0.382 0.000 2.083 86 R HA -0.184 4.155 4.340 -0.002 0.000 0.237 86 R C 2.038 178.463 176.300 0.210 0.000 1.137 86 R CA 1.760 57.998 56.100 0.229 0.000 0.951 86 R CB -0.383 29.943 30.300 0.044 0.000 0.851 86 R HN 0.389 nan 8.270 nan 0.000 0.434 87 E N -0.578 119.728 120.200 0.178 0.000 2.106 87 E HA -0.133 4.216 4.350 -0.002 0.000 0.192 87 E C 1.921 178.621 176.600 0.166 0.000 0.984 87 E CA 1.112 57.591 56.400 0.132 0.000 0.806 87 E CB -0.178 29.583 29.700 0.103 0.000 0.750 87 E HN 0.477 nan 8.360 nan 0.000 0.458 88 A N 1.149 124.133 122.820 0.274 0.000 1.902 88 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 88 A C 1.968 179.741 177.584 0.314 0.000 1.181 88 A CA 0.996 53.245 52.037 0.353 0.000 0.623 88 A CB -0.718 18.610 19.000 0.547 0.000 0.818 88 A HN 0.309 nan 8.150 nan 0.000 0.443 89 F N 0.779 120.732 119.950 0.004 0.000 2.095 89 F HA -0.190 4.335 4.527 -0.002 0.000 0.298 89 F C 2.373 178.096 175.800 -0.128 0.000 1.104 89 F CA 1.960 59.690 58.000 -0.450 0.000 1.232 89 F CB -0.277 38.536 39.000 -0.312 0.000 0.987 89 F HN 0.116 nan 8.300 nan 0.000 0.475 90 R N -0.133 120.356 120.500 -0.017 0.000 2.159 90 R HA -0.139 4.200 4.340 -0.002 0.000 0.237 90 R C 2.317 178.532 176.300 -0.142 0.000 1.131 90 R CA 1.527 57.566 56.100 -0.103 0.000 0.982 90 R CB -0.749 29.542 30.300 -0.014 0.000 0.868 90 R HN 0.471 nan 8.270 nan 0.000 0.453 91 V N -1.694 118.145 119.914 -0.126 0.000 2.667 91 V HA -0.126 3.993 4.120 -0.002 0.000 0.252 91 V C 1.604 177.490 176.094 -0.347 0.000 1.065 91 V CA 1.456 63.621 62.300 -0.225 0.000 1.083 91 V CB -0.482 31.185 31.823 -0.260 0.000 0.692 91 V HN 0.040 nan 8.190 nan 0.000 0.468 92 F N 1.042 120.869 119.950 -0.205 0.000 2.220 92 F HA 0.247 4.772 4.527 -0.002 0.000 0.290 92 F C 1.541 177.174 175.800 -0.278 0.000 1.080 92 F CA 1.279 59.151 58.000 -0.213 0.000 1.318 92 F CB -0.359 38.490 39.000 -0.252 0.000 1.063 92 F HN 0.201 nan 8.300 nan 0.000 0.498 93 D N 0.902 121.118 120.400 -0.306 0.000 2.671 93 D HA 0.011 4.649 4.640 -0.002 0.000 0.228 93 D C 1.120 177.321 176.300 -0.164 0.000 1.102 93 D CA 0.283 54.087 54.000 -0.327 0.000 1.044 93 D CB -0.169 40.236 40.800 -0.659 0.000 1.113 93 D HN 0.154 nan 8.370 nan 0.000 0.480 94 K N 0.411 120.762 120.400 -0.081 0.000 2.103 94 K HA -0.164 4.155 4.320 -0.002 0.000 0.207 94 K C 1.193 177.777 176.600 -0.026 0.000 1.048 94 K CA 1.468 57.728 56.287 -0.045 0.000 0.930 94 K CB 0.090 32.589 32.500 -0.002 0.000 0.716 94 K HN 0.387 nan 8.250 nan 0.000 0.444 95 D N -0.694 119.701 120.400 -0.008 0.000 2.340 95 D HA 0.008 4.647 4.640 -0.002 0.000 0.220 95 D C 1.011 177.316 176.300 0.007 0.000 1.039 95 D CA 0.661 54.666 54.000 0.008 0.000 0.866 95 D CB -0.072 40.745 40.800 0.028 0.000 0.913 95 D HN 0.236 nan 8.370 nan 0.000 0.523 96 G N 1.904 110.697 108.800 -0.013 0.000 2.187 96 G HA2 -0.413 3.546 3.960 -0.002 0.000 0.261 96 G HA3 -0.413 3.546 3.960 -0.002 0.000 0.261 96 G C 0.895 175.818 174.900 0.039 0.000 1.000 96 G CA 0.674 45.774 45.100 -0.001 0.000 0.718 96 G HN 0.596 nan 8.290 nan 0.000 0.519 97 N N 0.205 118.946 118.700 0.069 0.000 2.467 97 N HA 0.285 5.024 4.740 -0.002 0.000 0.184 97 N C 1.698 177.310 175.510 0.170 0.000 1.106 97 N CA 1.277 54.407 53.050 0.133 0.000 0.892 97 N CB -0.304 38.284 38.487 0.168 0.000 0.969 97 N HN 1.630 nan 8.380 nan 0.000 0.454 98 G N -1.314 107.551 108.800 0.108 0.000 2.179 98 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.220 98 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.220 98 G C -0.696 174.081 174.900 -0.206 0.000 0.990 98 G CA 0.091 45.198 45.100 0.011 0.000 0.646 98 G HN 0.394 nan 8.290 nan 0.000 0.517 99 Y N -0.286 120.129 120.300 0.191 0.000 2.406 99 Y HA 0.661 5.210 4.550 -0.002 0.000 0.340 99 Y C 0.479 176.399 175.900 0.033 0.000 0.975 99 Y CA -1.136 57.059 58.100 0.158 0.000 1.056 99 Y CB 1.506 40.025 38.460 0.098 0.000 1.210 99 Y HN 0.087 nan 8.280 nan 0.000 0.448 100 I N 3.598 124.258 120.570 0.150 0.000 2.312 100 I HA 0.263 4.432 4.170 -0.002 0.000 0.291 100 I C 0.221 176.389 176.117 0.084 0.000 1.031 100 I CA -0.245 61.074 61.300 0.030 0.000 1.293 100 I CB 0.769 38.748 38.000 -0.036 0.000 1.403 100 I HN 0.660 nan 8.210 nan 0.000 0.484 101 S N 4.835 120.566 115.700 0.052 0.000 2.713 101 S HA 0.553 5.022 4.470 -0.002 0.000 0.283 101 S C 1.121 175.719 174.600 -0.003 0.000 1.161 101 S CA -0.231 57.987 58.200 0.030 0.000 0.999 101 S CB 1.832 65.039 63.200 0.012 0.000 1.039 101 S HN 0.664 nan 8.310 nan 0.000 0.548 102 A N 1.085 123.896 122.820 -0.016 0.000 1.933 102 A HA 0.165 4.484 4.320 -0.002 0.000 0.218 102 A C 2.351 179.881 177.584 -0.090 0.000 1.175 102 A CA 1.788 53.806 52.037 -0.031 0.000 0.628 102 A CB -1.699 17.287 19.000 -0.022 0.000 0.814 102 A HN 1.329 nan 8.150 nan 0.000 0.444 103 A N -0.127 122.611 122.820 -0.136 0.000 1.877 103 A HA -0.198 4.121 4.320 -0.002 0.000 0.216 103 A C 1.930 179.173 177.584 -0.567 0.000 1.186 103 A CA 1.728 53.569 52.037 -0.326 0.000 0.620 103 A CB -0.570 18.297 19.000 -0.223 0.000 0.822 103 A HN 0.633 nan 8.150 nan 0.000 0.443 104 E N -0.465 119.587 120.200 -0.246 0.000 2.077 104 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 104 E C 2.011 178.627 176.600 0.026 0.000 0.989 104 E CA 0.936 57.284 56.400 -0.087 0.000 0.800 104 E CB -0.229 29.485 29.700 0.024 0.000 0.746 104 E HN 0.523 nan 8.360 nan 0.000 0.452 105 L N 1.333 122.591 121.223 0.058 0.000 2.046 105 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 105 L C 2.428 179.363 176.870 0.108 0.000 1.077 105 L CA 1.729 56.672 54.840 0.172 0.000 0.747 105 L CB -0.458 41.649 42.059 0.081 0.000 0.896 105 L HN 0.072 nan 8.230 nan 0.000 0.432 106 R N -1.028 119.460 120.500 -0.019 0.000 2.081 106 R HA -0.199 4.140 4.340 -0.002 0.000 0.235 106 R C 2.251 178.590 176.300 0.065 0.000 1.131 106 R CA 1.839 57.936 56.100 -0.006 0.000 0.960 106 R CB -0.347 29.916 30.300 -0.061 0.000 0.856 106 R HN 0.565 nan 8.270 nan 0.000 0.436 107 H N -1.051 118.042 119.070 0.038 0.000 2.352 107 H HA -0.123 4.432 4.556 -0.002 0.000 0.299 107 H C 2.142 177.463 175.328 -0.012 0.000 1.097 107 H CA 1.394 57.447 56.048 0.007 0.000 1.311 107 H CB 0.111 29.871 29.762 -0.004 0.000 1.377 107 H HN 0.027 nan 8.280 nan 0.000 0.504 108 V N 0.905 120.888 119.914 0.115 0.000 2.295 108 V HA -0.280 3.839 4.120 -0.002 0.000 0.246 108 V C 2.407 178.510 176.094 0.014 0.000 1.049 108 V CA 1.422 63.713 62.300 -0.016 0.000 1.024 108 V CB -0.319 31.399 31.823 -0.175 0.000 0.648 108 V HN 0.429 nan 8.190 nan 0.000 0.447 109 M N -0.291 119.358 119.600 0.081 0.000 2.117 109 M HA -0.152 4.327 4.480 -0.002 0.000 0.262 109 M C 2.303 178.622 176.300 0.033 0.000 1.065 109 M CA 2.053 57.395 55.300 0.069 0.000 1.114 109 M CB -1.665 30.990 32.600 0.091 0.000 1.361 109 M HN 0.402 nan 8.290 nan 0.000 0.408 110 T N 0.519 115.100 114.554 0.044 0.000 2.746 110 T HA -0.138 4.211 4.350 -0.002 0.000 0.267 110 T C 1.657 176.358 174.700 0.001 0.000 1.039 110 T CA 1.642 63.759 62.100 0.029 0.000 1.142 110 T CB -0.425 68.474 68.868 0.051 0.000 0.866 110 T HN 0.299 nan 8.240 nan 0.000 0.444 111 N N 0.763 119.460 118.700 -0.006 0.000 2.453 111 N HA 0.045 4.784 4.740 -0.002 0.000 0.183 111 N C 1.372 176.851 175.510 -0.052 0.000 1.041 111 N CA 0.581 53.611 53.050 -0.034 0.000 0.900 111 N CB -0.368 38.091 38.487 -0.046 0.000 0.961 111 N HN 0.369 nan 8.380 nan 0.000 0.443 112 L N -1.448 119.744 121.223 -0.052 0.000 2.558 112 L HA 0.239 4.578 4.340 -0.002 0.000 0.225 112 L C 1.105 177.931 176.870 -0.073 0.000 1.128 112 L CA 0.430 55.222 54.840 -0.081 0.000 0.868 112 L CB -0.116 41.895 42.059 -0.079 0.000 1.006 112 L HN 0.306 nan 8.230 nan 0.000 0.454 113 G N 0.846 109.620 108.800 -0.044 0.000 2.132 113 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.234 113 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.234 113 G C -0.009 174.878 174.900 -0.023 0.000 0.989 113 G CA 0.143 45.221 45.100 -0.036 0.000 0.676 113 G HN 0.367 nan 8.290 nan 0.000 0.522 114 E N 0.464 120.658 120.200 -0.009 0.000 2.133 114 E HA 0.660 5.008 4.350 -0.002 0.000 0.274 114 E C 0.313 176.923 176.600 0.017 0.000 0.930 114 E CA 0.201 56.606 56.400 0.007 0.000 0.770 114 E CB 0.615 30.328 29.700 0.021 0.000 1.104 114 E HN 0.644 nan 8.360 nan 0.000 0.403 115 K N 5.534 125.943 120.400 0.015 0.000 2.266 115 K HA 0.389 4.708 4.320 -0.002 0.000 0.274 115 K C -0.580 176.032 176.600 0.021 0.000 1.090 115 K CA -0.344 55.954 56.287 0.018 0.000 0.925 115 K CB -0.234 32.273 32.500 0.012 0.000 1.225 115 K HN 0.554 nan 8.250 nan 0.000 0.458 116 L N 2.029 123.268 121.223 0.026 0.000 2.343 116 L HA 0.558 4.896 4.340 -0.002 0.000 0.275 116 L C 1.245 178.126 176.870 0.020 0.000 1.056 116 L CA -1.042 53.813 54.840 0.025 0.000 0.804 116 L CB 1.945 44.023 42.059 0.031 0.000 1.203 116 L HN 0.826 nan 8.230 nan 0.000 0.440 117 T N -3.324 111.240 114.554 0.016 0.000 2.867 117 T HA 0.197 4.546 4.350 -0.002 0.000 0.286 117 T C 0.472 175.178 174.700 0.011 0.000 1.022 117 T CA -0.610 61.497 62.100 0.013 0.000 0.933 117 T CB 1.071 69.945 68.868 0.010 0.000 1.280 117 T HN 0.476 nan 8.240 nan 0.000 0.566 118 D N 0.062 120.467 120.400 0.008 0.000 2.149 118 D HA -0.005 4.634 4.640 -0.002 0.000 0.201 118 D C 2.083 178.386 176.300 0.005 0.000 0.972 118 D CA 1.097 55.100 54.000 0.005 0.000 0.835 118 D CB -0.198 40.604 40.800 0.004 0.000 0.966 118 D HN 0.754 nan 8.370 nan 0.000 0.476 119 E N 0.777 120.980 120.200 0.006 0.000 2.077 119 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 119 E C 1.893 178.498 176.600 0.007 0.000 0.989 119 E CA 0.982 57.385 56.400 0.005 0.000 0.800 119 E CB -0.148 29.555 29.700 0.005 0.000 0.746 119 E HN 0.431 nan 8.360 nan 0.000 0.452 120 E N 0.651 120.857 120.200 0.010 0.000 2.072 120 E HA -0.124 4.225 4.350 -0.002 0.000 0.190 120 E C 2.274 178.883 176.600 0.016 0.000 0.982 120 E CA 1.024 57.432 56.400 0.014 0.000 0.803 120 E CB 0.013 29.724 29.700 0.018 0.000 0.755 120 E HN 0.061 nan 8.360 nan 0.000 0.453 121 V N 2.296 122.219 119.914 0.015 0.000 2.295 121 V HA -0.241 3.878 4.120 -0.002 0.000 0.246 121 V C 1.743 177.843 176.094 0.010 0.000 1.049 121 V CA 1.972 64.281 62.300 0.015 0.000 1.024 121 V CB -0.444 31.383 31.823 0.007 0.000 0.648 121 V HN 0.199 nan 8.190 nan 0.000 0.447 122 D N -0.324 120.079 120.400 0.006 0.000 2.144 122 D HA -0.181 4.457 4.640 -0.002 0.000 0.199 122 D C 2.178 178.482 176.300 0.007 0.000 0.984 122 D CA 1.417 55.421 54.000 0.005 0.000 0.834 122 D CB -0.123 40.679 40.800 0.004 0.000 0.955 122 D HN 0.487 nan 8.370 nan 0.000 0.465 123 E N 0.546 120.750 120.200 0.007 0.000 2.077 123 E HA -0.107 4.242 4.350 -0.002 0.000 0.193 123 E C 2.126 178.729 176.600 0.006 0.000 0.989 123 E CA 0.891 57.294 56.400 0.005 0.000 0.800 123 E CB -0.203 29.500 29.700 0.005 0.000 0.746 123 E HN 0.227 nan 8.360 nan 0.000 0.452 124 M N -0.326 119.279 119.600 0.009 0.000 2.117 124 M HA -0.129 4.350 4.480 -0.002 0.000 0.262 124 M C 1.872 178.174 176.300 0.004 0.000 1.065 124 M CA 0.976 56.281 55.300 0.009 0.000 1.114 124 M CB -0.168 32.443 32.600 0.018 0.000 1.361 124 M HN 0.176 nan 8.290 nan 0.000 0.408 125 I N -0.265 120.309 120.570 0.008 0.000 2.202 125 I HA -0.257 3.911 4.170 -0.002 0.000 0.242 125 I C 2.465 178.592 176.117 0.016 0.000 1.091 125 I CA 1.478 62.786 61.300 0.013 0.000 1.368 125 I CB -1.108 36.902 38.000 0.017 0.000 1.058 125 I HN 0.363 nan 8.210 nan 0.000 0.410 126 R N 1.124 121.630 120.500 0.011 0.000 2.091 126 R HA -0.201 4.138 4.340 -0.002 0.000 0.238 126 R C 2.075 178.379 176.300 0.006 0.000 1.136 126 R CA 1.676 57.782 56.100 0.010 0.000 0.959 126 R CB -0.041 30.262 30.300 0.006 0.000 0.856 126 R HN 0.418 nan 8.270 nan 0.000 0.437 127 E N -0.890 119.311 120.200 0.002 0.000 2.268 127 E HA -0.126 4.222 4.350 -0.002 0.000 0.195 127 E C 1.542 178.138 176.600 -0.007 0.000 0.995 127 E CA 0.918 57.315 56.400 -0.004 0.000 0.836 127 E CB 0.132 29.827 29.700 -0.008 0.000 0.763 127 E HN 0.452 nan 8.360 nan 0.000 0.491 128 A N 1.020 123.839 122.820 -0.001 0.000 2.115 128 A HA -0.029 4.290 4.320 -0.002 0.000 0.211 128 A C 0.829 178.423 177.584 0.017 0.000 1.169 128 A CA -0.123 51.913 52.037 -0.002 0.000 0.787 128 A CB 0.267 19.269 19.000 0.003 0.000 0.858 128 A HN 0.041 nan 8.150 nan 0.000 0.474 129 D N 0.000 120.416 120.400 0.027 0.000 2.401 129 D HA 0.267 4.906 4.640 -0.002 0.000 0.254 129 D C 0.780 177.096 176.300 0.026 0.000 1.192 129 D CA 0.230 54.254 54.000 0.039 0.000 0.885 129 D CB 0.386 41.210 40.800 0.039 0.000 1.147 129 D HN 0.314 nan 8.370 nan 0.000 0.478 130 I N 2.079 122.666 120.570 0.030 0.000 2.685 130 I HA -0.051 4.118 4.170 -0.002 0.000 0.251 130 I C 1.621 177.752 176.117 0.023 0.000 1.102 130 I CA 0.149 61.460 61.300 0.018 0.000 1.442 130 I CB 0.009 38.014 38.000 0.010 0.000 1.194 130 I HN 0.395 nan 8.210 nan 0.000 0.448 131 D N 0.952 121.374 120.400 0.036 0.000 2.371 131 D HA -0.012 4.627 4.640 -0.002 0.000 0.221 131 D C 1.581 177.900 176.300 0.031 0.000 0.986 131 D CA 0.938 54.959 54.000 0.035 0.000 0.899 131 D CB -0.259 40.570 40.800 0.049 0.000 0.902 131 D HN 0.401 nan 8.370 nan 0.000 0.530 132 G N 1.365 110.183 108.800 0.031 0.000 2.143 132 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.249 132 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.249 132 G C 0.605 175.517 174.900 0.020 0.000 0.981 132 G CA 0.513 45.626 45.100 0.023 0.000 0.665 132 G HN 0.549 nan 8.290 nan 0.000 0.528 133 D N 0.090 120.507 120.400 0.028 0.000 2.363 133 D HA 0.321 4.960 4.640 -0.002 0.000 0.226 133 D C 1.871 178.174 176.300 0.005 0.000 1.020 133 D CA 0.855 54.861 54.000 0.009 0.000 0.892 133 D CB -0.713 40.086 40.800 -0.001 0.000 0.900 133 D HN 1.643 nan 8.370 nan 0.000 0.531 134 G N -0.419 108.395 108.800 0.023 0.000 2.159 134 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.256 134 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.256 134 G C 0.012 174.935 174.900 0.038 0.000 0.977 134 G CA 0.311 45.424 45.100 0.020 0.000 0.652 134 G HN 0.523 nan 8.290 nan 0.000 0.531 135 Q N -1.260 118.585 119.800 0.074 0.000 2.528 135 Q HA 0.679 5.017 4.340 -0.002 0.000 0.289 135 Q C -0.959 175.157 176.000 0.193 0.000 1.091 135 Q CA -1.047 54.837 55.803 0.136 0.000 0.797 135 Q CB 2.940 31.783 28.738 0.175 0.000 1.466 135 Q HN 0.223 nan 8.270 nan 0.000 0.436 136 V N 2.756 122.804 119.914 0.223 0.000 2.357 136 V HA 0.232 4.351 4.120 -0.002 0.000 0.284 136 V C -0.255 176.015 176.094 0.293 0.000 1.018 136 V CA -0.815 61.620 62.300 0.225 0.000 0.841 136 V CB 0.832 32.775 31.823 0.199 0.000 0.991 136 V HN 0.756 nan 8.190 nan 0.000 0.437 137 N N 3.419 122.240 118.700 0.202 0.000 2.448 137 N HA 0.125 4.864 4.740 -0.002 0.000 0.274 137 N C 0.876 176.370 175.510 -0.026 0.000 1.239 137 N CA -0.611 52.455 53.050 0.027 0.000 0.982 137 N CB 0.462 38.871 38.487 -0.129 0.000 1.199 137 N HN 0.427 nan 8.380 nan 0.000 0.576 138 Y N -0.017 119.984 120.300 -0.500 0.000 2.165 138 Y HA -0.149 4.400 4.550 -0.001 0.000 0.286 138 Y C 1.600 177.325 175.900 -0.291 0.000 1.155 138 Y CA 2.032 59.625 58.100 -0.844 0.000 1.164 138 Y CB -0.211 37.658 38.460 -0.985 0.000 0.978 138 Y HN 0.683 nan 8.280 nan 0.000 0.513 139 E N 0.166 120.197 120.200 -0.281 0.000 2.077 139 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 139 E C 2.021 178.512 176.600 -0.183 0.000 0.989 139 E CA 1.744 58.001 56.400 -0.239 0.000 0.800 139 E CB -0.257 29.382 29.700 -0.102 0.000 0.746 139 E HN 0.605 nan 8.360 nan 0.000 0.452 140 E N -0.278 119.870 120.200 -0.087 0.000 2.150 140 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 140 E C 1.713 178.297 176.600 -0.027 0.000 0.985 140 E CA 0.615 56.997 56.400 -0.031 0.000 0.814 140 E CB -0.169 29.554 29.700 0.038 0.000 0.752 140 E HN 0.212 nan 8.360 nan 0.000 0.466 141 F N 1.233 121.074 119.950 -0.181 0.000 2.113 141 F HA -0.204 4.322 4.527 -0.002 0.000 0.297 141 F C 2.102 177.772 175.800 -0.217 0.000 1.103 141 F CA 0.984 58.900 58.000 -0.139 0.000 1.248 141 F CB -0.223 38.760 39.000 -0.030 0.000 0.999 141 F HN -0.216 nan 8.300 nan 0.000 0.475 142 V N 0.659 120.381 119.914 -0.321 0.000 2.255 142 V HA -0.380 3.739 4.120 -0.002 0.000 0.247 142 V C 2.340 178.278 176.094 -0.260 0.000 1.051 142 V CA 2.455 64.544 62.300 -0.352 0.000 1.018 142 V CB -0.951 30.615 31.823 -0.428 0.000 0.641 142 V HN 0.407 nan 8.190 nan 0.000 0.445 143 Q N -0.876 118.802 119.800 -0.205 0.000 2.135 143 Q HA -0.266 4.073 4.340 -0.002 0.000 0.204 143 Q C 2.254 178.165 176.000 -0.149 0.000 0.981 143 Q CA 2.118 57.834 55.803 -0.145 0.000 0.856 143 Q CB -0.313 28.363 28.738 -0.104 0.000 0.902 143 Q HN 0.709 nan 8.270 nan 0.000 0.425 144 M N -0.152 119.333 119.600 -0.192 0.000 2.117 144 M HA -0.202 4.277 4.480 -0.002 0.000 0.262 144 M C 1.737 177.913 176.300 -0.206 0.000 1.065 144 M CA 1.372 56.558 55.300 -0.189 0.000 1.114 144 M CB 0.095 32.549 32.600 -0.243 0.000 1.361 144 M HN 0.196 nan 8.290 nan 0.000 0.408 145 M N 0.102 119.522 119.600 -0.300 0.000 2.123 145 M HA -0.049 4.430 4.480 -0.002 0.000 0.263 145 M C 2.101 178.318 176.300 -0.137 0.000 1.069 145 M CA 1.947 57.103 55.300 -0.240 0.000 1.133 145 M CB -1.754 30.663 32.600 -0.306 0.000 1.356 145 M HN 0.453 nan 8.290 nan 0.000 0.415 146 T N -1.578 112.898 114.554 -0.129 0.000 3.380 146 T HA 0.482 4.831 4.350 -0.002 0.000 0.250 146 T C 0.948 175.607 174.700 -0.067 0.000 1.082 146 T CA 0.476 62.525 62.100 -0.085 0.000 0.968 146 T CB -0.656 68.166 68.868 -0.078 0.000 1.027 146 T HN 0.452 nan 8.240 nan 0.000 0.575 147 A N -0.078 122.703 122.820 -0.066 0.000 2.765 147 A HA -0.222 4.097 4.320 -0.002 0.000 0.286 147 A C 0.459 178.019 177.584 -0.040 0.000 1.457 147 A CA 1.821 53.832 52.037 -0.042 0.000 0.899 147 A CB -2.158 16.826 19.000 -0.027 0.000 0.983 147 A HN 0.738 nan 8.150 nan 0.000 0.584 148 K N 0.000 120.369 120.400 -0.051 0.000 2.780 148 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 148 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 148 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543