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 2be6_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMKXXXSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD EMIREADIDG DGQVNYEEFV QMMT 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 0.000 176.019 176.000 0.032 0.000 1.003 3 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 3 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 4 L N 3.472 124.720 121.223 0.042 0.000 2.272 4 L HA 0.681 5.021 4.340 -0.001 0.000 0.284 4 L C -0.371 176.530 176.870 0.052 0.000 1.045 4 L CA 0.354 55.232 54.840 0.064 0.000 0.842 4 L CB 0.810 42.922 42.059 0.089 0.000 1.224 4 L HN 0.610 nan 8.230 nan 0.000 0.430 5 T N 0.480 115.053 114.554 0.032 0.000 2.882 5 T HA 0.237 4.587 4.350 -0.001 0.000 0.287 5 T C 1.123 175.840 174.700 0.028 0.000 1.014 5 T CA -0.088 62.024 62.100 0.020 0.000 1.049 5 T CB 0.873 69.741 68.868 0.000 0.000 1.001 5 T HN 0.677 nan 8.240 nan 0.000 0.525 6 E N 0.843 121.059 120.200 0.027 0.000 2.160 6 E HA -0.196 4.153 4.350 -0.001 0.000 0.195 6 E C 2.029 178.640 176.600 0.019 0.000 0.991 6 E CA 1.880 58.299 56.400 0.033 0.000 0.810 6 E CB -1.195 28.520 29.700 0.024 0.000 0.742 6 E HN 0.953 nan 8.360 nan 0.000 0.466 7 E N 1.603 121.800 120.200 -0.005 0.000 2.112 7 E HA -0.142 4.208 4.350 -0.001 0.000 0.190 7 E C 1.938 178.497 176.600 -0.067 0.000 0.979 7 E CA 1.258 57.642 56.400 -0.027 0.000 0.814 7 E CB -0.640 29.041 29.700 -0.031 0.000 0.762 7 E HN 0.265 nan 8.360 nan 0.000 0.460 8 Q N 0.085 119.828 119.800 -0.094 0.000 2.079 8 Q HA -0.002 4.338 4.340 -0.001 0.000 0.200 8 Q C 2.056 177.904 176.000 -0.253 0.000 0.974 8 Q CA 1.625 57.280 55.803 -0.246 0.000 0.840 8 Q CB -0.431 28.186 28.738 -0.200 0.000 0.898 8 Q HN 0.669 nan 8.270 nan 0.000 0.430 9 I N 0.167 120.759 120.570 0.037 0.000 2.163 9 I HA -0.331 3.838 4.170 -0.001 0.000 0.243 9 I C 2.225 178.496 176.117 0.258 0.000 1.085 9 I CA 1.194 62.657 61.300 0.271 0.000 1.347 9 I CB -0.620 37.533 38.000 0.255 0.000 1.044 9 I HN 0.277 nan 8.210 nan 0.000 0.408 10 A N 0.390 123.268 122.820 0.095 0.000 1.908 10 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 10 A C 2.213 179.833 177.584 0.060 0.000 1.181 10 A CA 1.966 54.032 52.037 0.048 0.000 0.627 10 A CB -0.631 18.373 19.000 0.008 0.000 0.818 10 A HN 0.489 nan 8.150 nan 0.000 0.445 11 E N -1.256 118.942 120.200 -0.004 0.000 2.106 11 E HA -0.126 4.224 4.350 -0.001 0.000 0.192 11 E C 1.656 178.354 176.600 0.163 0.000 0.984 11 E CA 1.093 57.486 56.400 -0.011 0.000 0.806 11 E CB -0.250 29.354 29.700 -0.159 0.000 0.750 11 E HN 0.654 nan 8.360 nan 0.000 0.458 12 F N 1.404 121.531 119.950 0.294 0.000 2.186 12 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 12 F C 2.325 178.519 175.800 0.657 0.000 1.090 12 F CA 0.966 59.258 58.000 0.486 0.000 1.307 12 F CB -0.564 38.703 39.000 0.446 0.000 1.019 12 F HN -0.115 nan 8.300 nan 0.000 0.489 13 K N 0.799 121.568 120.400 0.615 0.000 2.063 13 K HA -0.185 4.135 4.320 -0.001 0.000 0.208 13 K C 1.902 178.615 176.600 0.188 0.000 1.048 13 K CA 1.564 57.922 56.287 0.117 0.000 0.928 13 K CB -0.299 31.968 32.500 -0.388 0.000 0.713 13 K HN 0.244 nan 8.250 nan 0.000 0.442 14 E N -0.491 119.817 120.200 0.180 0.000 2.085 14 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 14 E C 1.931 178.642 176.600 0.184 0.000 0.994 14 E CA 1.208 57.691 56.400 0.139 0.000 0.801 14 E CB -0.200 29.565 29.700 0.108 0.000 0.743 14 E HN 0.478 nan 8.360 nan 0.000 0.453 15 A N 0.852 123.874 122.820 0.337 0.000 1.902 15 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 15 A C 1.951 179.693 177.584 0.264 0.000 1.181 15 A CA 1.040 53.310 52.037 0.389 0.000 0.623 15 A CB -0.731 18.686 19.000 0.694 0.000 0.818 15 A HN 0.335 nan 8.150 nan 0.000 0.443 16 F N 1.378 121.297 119.950 -0.051 0.000 2.095 16 F HA -0.178 4.349 4.527 -0.001 0.000 0.298 16 F C 2.516 178.236 175.800 -0.134 0.000 1.104 16 F CA 1.974 59.697 58.000 -0.461 0.000 1.232 16 F CB -0.318 38.524 39.000 -0.264 0.000 0.987 16 F HN 0.193 nan 8.300 nan 0.000 0.475 17 S N 0.829 116.546 115.700 0.030 0.000 2.419 17 S HA -0.156 4.313 4.470 -0.001 0.000 0.233 17 S C 2.161 176.677 174.600 -0.139 0.000 1.016 17 S CA 1.052 59.221 58.200 -0.052 0.000 0.974 17 S CB -0.556 62.654 63.200 0.017 0.000 0.786 17 S HN 0.442 nan 8.310 nan 0.000 0.492 18 L N -0.203 120.922 121.223 -0.163 0.000 2.093 18 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 18 L C 1.712 178.352 176.870 -0.383 0.000 1.085 18 L CA 1.681 56.353 54.840 -0.280 0.000 0.755 18 L CB -0.297 41.538 42.059 -0.374 0.000 0.904 18 L HN 0.306 nan 8.230 nan 0.000 0.435 19 F N -0.145 119.661 119.950 -0.239 0.000 2.234 19 F HA -0.086 4.440 4.527 -0.001 0.000 0.296 19 F C 1.299 176.908 175.800 -0.319 0.000 1.089 19 F CA 0.469 58.313 58.000 -0.260 0.000 1.343 19 F CB -0.324 38.498 39.000 -0.297 0.000 1.040 19 F HN 0.077 nan 8.300 nan 0.000 0.498 20 D N 0.783 120.993 120.400 -0.315 0.000 2.688 20 D HA 0.009 4.649 4.640 -0.001 0.000 0.228 20 D C 1.343 177.549 176.300 -0.157 0.000 1.116 20 D CA 0.215 54.026 54.000 -0.315 0.000 1.023 20 D CB -0.046 40.431 40.800 -0.538 0.000 1.100 20 D HN -0.057 nan 8.370 nan 0.000 0.487 21 K N 0.870 121.206 120.400 -0.107 0.000 2.152 21 K HA -0.142 4.178 4.320 -0.001 0.000 0.206 21 K C 0.975 177.545 176.600 -0.051 0.000 1.048 21 K CA 1.245 57.486 56.287 -0.076 0.000 0.933 21 K CB 0.130 32.594 32.500 -0.059 0.000 0.721 21 K HN 0.512 nan 8.250 nan 0.000 0.447 22 D N -1.364 119.011 120.400 -0.041 0.000 2.350 22 D HA 0.016 4.655 4.640 -0.001 0.000 0.213 22 D C 1.061 177.354 176.300 -0.011 0.000 1.031 22 D CA 0.789 54.776 54.000 -0.022 0.000 0.861 22 D CB -0.002 40.790 40.800 -0.013 0.000 0.926 22 D HN 0.201 nan 8.370 nan 0.000 0.520 23 G N 1.763 110.555 108.800 -0.014 0.000 2.153 23 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.252 23 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.252 23 G C 0.640 175.563 174.900 0.038 0.000 0.994 23 G CA 0.585 45.692 45.100 0.011 0.000 0.698 23 G HN 0.569 nan 8.290 nan 0.000 0.521 24 D N 0.011 120.433 120.400 0.038 0.000 2.349 24 D HA 0.313 4.953 4.640 -0.001 0.000 0.224 24 D C 1.828 178.186 176.300 0.096 0.000 1.029 24 D CA 0.908 54.940 54.000 0.053 0.000 0.879 24 D CB -0.624 40.197 40.800 0.036 0.000 0.906 24 D HN 1.598 nan 8.370 nan 0.000 0.528 25 G N -0.158 108.742 108.800 0.166 0.000 2.175 25 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.244 25 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.244 25 G C 0.381 175.517 174.900 0.394 0.000 0.982 25 G CA 0.498 45.765 45.100 0.278 0.000 0.641 25 G HN 0.841 nan 8.290 nan 0.000 0.527 26 T N -1.244 113.462 114.554 0.253 0.000 2.906 26 T HA 0.759 5.109 4.350 -0.001 0.000 0.295 26 T C -0.313 174.413 174.700 0.045 0.000 1.061 26 T CA -0.874 61.362 62.100 0.228 0.000 1.000 26 T CB 2.648 71.597 68.868 0.135 0.000 1.103 26 T HN 0.520 nan 8.240 nan 0.000 0.486 27 I N 2.829 123.405 120.570 0.010 0.000 2.336 27 I HA 0.421 4.590 4.170 -0.001 0.000 0.292 27 I C 0.995 177.102 176.117 -0.018 0.000 0.991 27 I CA -0.674 60.573 61.300 -0.089 0.000 1.227 27 I CB 1.865 39.765 38.000 -0.168 0.000 1.366 27 I HN 0.959 nan 8.210 nan 0.000 0.466 28 T N -0.155 114.389 114.554 -0.017 0.000 2.923 28 T HA 0.228 4.577 4.350 -0.001 0.000 0.281 28 T C 1.268 175.967 174.700 -0.002 0.000 0.995 28 T CA -0.090 62.009 62.100 -0.001 0.000 0.985 28 T CB 1.496 70.365 68.868 0.003 0.000 1.114 28 T HN 0.716 nan 8.240 nan 0.000 0.548 29 T N -2.169 112.386 114.554 0.001 0.000 2.821 29 T HA -0.016 4.333 4.350 -0.001 0.000 0.267 29 T C 2.312 177.018 174.700 0.010 0.000 1.046 29 T CA 1.484 63.585 62.100 0.002 0.000 1.139 29 T CB -1.127 67.742 68.868 0.002 0.000 0.871 29 T HN 0.879 nan 8.240 nan 0.000 0.454 30 K N 1.655 122.060 120.400 0.008 0.000 2.026 30 K HA -0.075 4.245 4.320 -0.001 0.000 0.208 30 K C 2.156 178.766 176.600 0.017 0.000 1.048 30 K CA 1.787 58.080 56.287 0.010 0.000 0.929 30 K CB -1.282 31.221 32.500 0.006 0.000 0.713 30 K HN 0.743 nan 8.250 nan 0.000 0.439 31 E N -0.254 119.956 120.200 0.016 0.000 2.051 31 E HA -0.127 4.223 4.350 -0.001 0.000 0.192 31 E C 2.109 178.759 176.600 0.083 0.000 0.991 31 E CA 1.118 57.535 56.400 0.027 0.000 0.799 31 E CB -0.135 29.568 29.700 0.005 0.000 0.748 31 E HN 0.335 nan 8.360 nan 0.000 0.449 32 L N 0.704 121.981 121.223 0.090 0.000 2.012 32 L HA -0.098 4.241 4.340 -0.001 0.000 0.210 32 L C 2.200 179.144 176.870 0.123 0.000 1.073 32 L CA 2.378 57.304 54.840 0.144 0.000 0.748 32 L CB -1.123 40.951 42.059 0.024 0.000 0.891 32 L HN 0.133 nan 8.230 nan 0.000 0.431 33 G N -1.966 106.872 108.800 0.062 0.000 2.440 33 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.218 33 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.218 33 G C 1.430 176.355 174.900 0.041 0.000 1.154 33 G CA 1.325 46.451 45.100 0.044 0.000 0.767 33 G HN 0.459 nan 8.290 nan 0.000 0.552 34 T N 0.883 115.458 114.554 0.036 0.000 2.652 34 T HA -0.149 4.201 4.350 -0.001 0.000 0.267 34 T C 2.560 177.266 174.700 0.010 0.000 1.039 34 T CA 1.501 63.611 62.100 0.016 0.000 1.153 34 T CB -0.412 68.458 68.868 0.003 0.000 0.863 34 T HN 0.079 nan 8.240 nan 0.000 0.428 35 V N 1.853 121.783 119.914 0.027 0.000 2.295 35 V HA -0.198 3.922 4.120 -0.001 0.000 0.246 35 V C 2.660 178.760 176.094 0.010 0.000 1.049 35 V CA 1.449 63.734 62.300 -0.024 0.000 1.024 35 V CB -0.667 31.091 31.823 -0.108 0.000 0.648 35 V HN 0.413 nan 8.190 nan 0.000 0.447 36 M N -0.227 119.422 119.600 0.083 0.000 2.073 36 M HA -0.212 4.267 4.480 -0.001 0.000 0.258 36 M C 2.349 178.655 176.300 0.011 0.000 1.070 36 M CA 1.929 57.266 55.300 0.062 0.000 1.103 36 M CB -1.323 31.321 32.600 0.073 0.000 1.321 36 M HN 0.289 nan 8.290 nan 0.000 0.405 37 R N 0.134 120.639 120.500 0.009 0.000 2.096 37 R HA -0.110 4.229 4.340 -0.001 0.000 0.235 37 R C 2.431 178.721 176.300 -0.017 0.000 1.127 37 R CA 1.840 57.937 56.100 -0.005 0.000 0.968 37 R CB -0.519 29.782 30.300 0.002 0.000 0.861 37 R HN 0.561 nan 8.270 nan 0.000 0.440 38 S N 0.786 116.474 115.700 -0.020 0.000 2.419 38 S HA -0.067 4.403 4.470 -0.001 0.000 0.233 38 S C 1.710 176.278 174.600 -0.053 0.000 1.016 38 S CA 0.865 59.051 58.200 -0.024 0.000 0.974 38 S CB -0.180 63.000 63.200 -0.034 0.000 0.786 38 S HN 0.266 nan 8.310 nan 0.000 0.492 39 L N 1.049 122.223 121.223 -0.080 0.000 2.629 39 L HA 0.377 4.717 4.340 -0.001 0.000 0.230 39 L C 1.708 178.484 176.870 -0.157 0.000 1.151 39 L CA 0.222 54.979 54.840 -0.139 0.000 0.924 39 L CB -0.593 41.389 42.059 -0.128 0.000 1.137 39 L HN 0.575 nan 8.230 nan 0.000 0.457 40 G N -0.074 108.656 108.800 -0.116 0.000 2.143 40 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.249 40 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.249 40 G C 0.160 175.017 174.900 -0.071 0.000 0.981 40 G CA 0.064 45.098 45.100 -0.109 0.000 0.665 40 G HN 0.414 nan 8.290 nan 0.000 0.528 41 Q N -0.437 119.333 119.800 -0.050 0.000 2.199 41 Q HA 0.683 5.022 4.340 -0.001 0.000 0.232 41 Q C 0.414 176.406 176.000 -0.013 0.000 0.969 41 Q CA -0.346 55.441 55.803 -0.026 0.000 0.925 41 Q CB 0.611 29.343 28.738 -0.009 0.000 1.198 41 Q HN 0.315 nan 8.270 nan 0.000 0.494 42 N N 1.190 119.886 118.700 -0.006 0.000 2.697 42 N HA 0.270 5.010 4.740 -0.001 0.000 0.253 42 N C -2.551 172.960 175.510 0.002 0.000 1.604 42 N CA -0.936 52.113 53.050 -0.002 0.000 0.772 42 N CB 0.642 39.126 38.487 -0.005 0.000 1.267 42 N HN 0.435 nan 8.380 nan 0.000 0.510 43 P HA 0.119 nan 4.420 nan 0.000 0.272 43 P C -0.104 177.199 177.300 0.004 0.000 1.230 43 P CA -0.013 63.091 63.100 0.006 0.000 0.788 43 P CB 0.863 32.570 31.700 0.012 0.000 0.949 44 T N -3.565 110.991 114.554 0.002 0.000 2.902 44 T HA 0.409 4.758 4.350 -0.001 0.000 0.280 44 T C 1.583 176.284 174.700 0.002 0.000 0.992 44 T CA -0.008 62.093 62.100 0.001 0.000 1.015 44 T CB 0.342 69.210 68.868 -0.000 0.000 1.044 44 T HN 0.480 nan 8.240 nan 0.000 0.520 45 E N 0.780 120.981 120.200 0.001 0.000 2.108 45 E HA -0.183 4.166 4.350 -0.001 0.000 0.203 45 E C 2.415 179.015 176.600 -0.001 0.000 1.022 45 E CA 2.323 58.723 56.400 0.001 0.000 0.823 45 E CB -1.426 28.274 29.700 0.001 0.000 0.744 45 E HN 0.962 nan 8.360 nan 0.000 0.456 46 A N 0.456 123.275 122.820 -0.001 0.000 1.930 46 A HA 0.149 4.468 4.320 -0.001 0.000 0.217 46 A C 2.528 180.109 177.584 -0.004 0.000 1.175 46 A CA 2.677 54.713 52.037 -0.003 0.000 0.627 46 A CB -0.880 18.119 19.000 -0.003 0.000 0.815 46 A HN 0.788 nan 8.150 nan 0.000 0.443 47 E N 0.180 120.378 120.200 -0.003 0.000 2.058 47 E HA -0.142 4.207 4.350 -0.001 0.000 0.194 47 E C 1.945 178.541 176.600 -0.006 0.000 0.997 47 E CA 1.501 57.899 56.400 -0.004 0.000 0.801 47 E CB -0.949 28.750 29.700 -0.001 0.000 0.746 47 E HN 0.625 nan 8.360 nan 0.000 0.450 48 L N -0.096 121.125 121.223 -0.004 0.000 2.083 48 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 48 L C 3.035 179.899 176.870 -0.011 0.000 1.083 48 L CA 1.376 56.213 54.840 -0.005 0.000 0.752 48 L CB -0.213 41.847 42.059 0.001 0.000 0.899 48 L HN 0.323 nan 8.230 nan 0.000 0.433 49 Q N -0.291 119.504 119.800 -0.008 0.000 2.119 49 Q HA -0.180 4.160 4.340 -0.001 0.000 0.201 49 Q C 1.752 177.745 176.000 -0.011 0.000 0.972 49 Q CA 1.279 57.077 55.803 -0.008 0.000 0.847 49 Q CB -0.159 28.577 28.738 -0.005 0.000 0.903 49 Q HN 0.534 nan 8.270 nan 0.000 0.433 50 D N 0.018 120.411 120.400 -0.012 0.000 2.183 50 D HA -0.051 4.588 4.640 -0.001 0.000 0.203 50 D C 1.933 178.219 176.300 -0.022 0.000 0.969 50 D CA 0.674 54.665 54.000 -0.015 0.000 0.842 50 D CB 0.049 40.841 40.800 -0.014 0.000 0.957 50 D HN 0.254 nan 8.370 nan 0.000 0.484 51 M N 0.175 119.759 119.600 -0.026 0.000 2.117 51 M HA -0.144 4.336 4.480 -0.001 0.000 0.262 51 M C 2.034 178.308 176.300 -0.043 0.000 1.065 51 M CA 0.942 56.219 55.300 -0.040 0.000 1.114 51 M CB -0.006 32.567 32.600 -0.046 0.000 1.361 51 M HN -0.005 nan 8.290 nan 0.000 0.408 52 I N 0.741 121.292 120.570 -0.032 0.000 2.179 52 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 52 I C 2.000 178.108 176.117 -0.015 0.000 1.088 52 I CA 1.556 62.843 61.300 -0.021 0.000 1.357 52 I CB -1.823 36.171 38.000 -0.011 0.000 1.051 52 I HN 0.320 nan 8.210 nan 0.000 0.409 53 N N 0.868 119.559 118.700 -0.015 0.000 2.149 53 N HA -0.190 4.550 4.740 -0.001 0.000 0.188 53 N C 1.754 177.252 175.510 -0.020 0.000 1.019 53 N CA 1.005 54.046 53.050 -0.014 0.000 0.857 53 N CB -0.237 38.242 38.487 -0.013 0.000 0.997 53 N HN 0.323 nan 8.380 nan 0.000 0.426 54 E N 0.123 120.307 120.200 -0.027 0.000 2.110 54 E HA -0.054 4.295 4.350 -0.001 0.000 0.193 54 E C 1.717 178.292 176.600 -0.042 0.000 0.988 54 E CA 0.649 57.027 56.400 -0.036 0.000 0.804 54 E CB 0.083 29.757 29.700 -0.044 0.000 0.745 54 E HN 0.179 nan 8.360 nan 0.000 0.458 55 V N 0.410 120.301 119.914 -0.038 0.000 3.379 55 V HA -0.016 4.104 4.120 -0.001 0.000 0.249 55 V C 0.579 176.664 176.094 -0.014 0.000 1.184 55 V CA 0.156 62.433 62.300 -0.040 0.000 1.106 55 V CB 0.097 31.899 31.823 -0.035 0.000 0.826 55 V HN 0.039 nan 8.190 nan 0.000 0.465 56 D N 1.334 121.733 120.400 -0.002 0.000 2.416 56 D HA 0.300 4.940 4.640 -0.001 0.000 0.240 56 D C 1.095 177.393 176.300 -0.002 0.000 1.250 56 D CA 0.604 54.609 54.000 0.009 0.000 0.967 56 D CB 1.264 42.072 40.800 0.014 0.000 1.059 56 D HN 0.229 nan 8.370 nan 0.000 0.512 57 A N 3.768 126.584 122.820 -0.007 0.000 2.016 57 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 57 A C 1.602 179.182 177.584 -0.007 0.000 1.162 57 A CA 0.981 53.010 52.037 -0.014 0.000 0.662 57 A CB -0.054 18.931 19.000 -0.024 0.000 0.812 57 A HN 0.605 nan 8.150 nan 0.000 0.450 58 D N -1.914 118.486 120.400 0.000 0.000 2.339 58 D HA 0.229 4.869 4.640 -0.001 0.000 0.217 58 D C 1.154 177.457 176.300 0.005 0.000 1.050 58 D CA 0.759 54.761 54.000 0.003 0.000 0.856 58 D CB -0.641 40.163 40.800 0.006 0.000 0.922 58 D HN 0.664 nan 8.370 nan 0.000 0.518 59 G N 1.950 110.753 108.800 0.005 0.000 2.168 59 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.257 59 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.257 59 G C 0.767 175.672 174.900 0.008 0.000 0.997 59 G CA 0.566 45.669 45.100 0.005 0.000 0.708 59 G HN 0.580 nan 8.290 nan 0.000 0.520 60 N N 0.229 118.937 118.700 0.013 0.000 2.461 60 N HA 0.338 5.077 4.740 -0.001 0.000 0.188 60 N C 1.695 177.215 175.510 0.017 0.000 1.134 60 N CA 1.052 54.111 53.050 0.016 0.000 0.878 60 N CB -0.208 38.292 38.487 0.020 0.000 0.972 60 N HN 1.643 nan 8.380 nan 0.000 0.456 61 G N -1.049 107.761 108.800 0.016 0.000 2.176 61 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.232 61 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.232 61 G C 0.077 174.988 174.900 0.020 0.000 0.986 61 G CA 0.498 45.607 45.100 0.014 0.000 0.643 61 G HN 0.897 nan 8.290 nan 0.000 0.522 62 T N -1.659 112.914 114.554 0.031 0.000 2.865 62 T HA 0.752 5.101 4.350 -0.001 0.000 0.294 62 T C -0.437 174.305 174.700 0.069 0.000 1.119 62 T CA -0.851 61.275 62.100 0.044 0.000 1.007 62 T CB 2.409 71.308 68.868 0.051 0.000 1.225 62 T HN 0.594 nan 8.240 nan 0.000 0.515 63 I N 2.726 123.357 120.570 0.101 0.000 2.330 63 I HA 0.357 4.527 4.170 -0.001 0.000 0.289 63 I C -0.271 176.022 176.117 0.294 0.000 1.001 63 I CA -0.773 60.629 61.300 0.170 0.000 1.193 63 I CB 1.099 39.213 38.000 0.190 0.000 1.345 63 I HN 0.788 nan 8.210 nan 0.000 0.461 64 D N 4.750 125.286 120.400 0.227 0.000 2.466 64 D HA 0.075 4.714 4.640 -0.001 0.000 0.262 64 D C 0.757 177.102 176.300 0.075 0.000 1.177 64 D CA -0.540 53.591 54.000 0.219 0.000 1.035 64 D CB 0.691 41.557 40.800 0.109 0.000 1.105 64 D HN 0.396 nan 8.370 nan 0.000 0.551 65 F N 0.262 119.931 119.950 -0.469 0.000 2.186 65 F HA 0.083 4.609 4.527 -0.001 0.000 0.299 65 F C -1.144 174.545 175.800 -0.185 0.000 1.090 65 F CA 0.507 58.068 58.000 -0.733 0.000 1.307 65 F CB -1.151 37.276 39.000 -0.956 0.000 1.019 65 F HN 0.255 nan 8.300 nan 0.000 0.489 66 P HA -0.171 nan 4.420 nan 0.000 0.216 66 P C 1.222 178.398 177.300 -0.207 0.000 1.150 66 P CA 1.968 64.926 63.100 -0.236 0.000 0.837 66 P CB -0.054 31.597 31.700 -0.082 0.000 0.786 67 E N -1.724 118.413 120.200 -0.104 0.000 2.072 67 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 67 E C 1.779 178.339 176.600 -0.067 0.000 0.985 67 E CA 0.792 57.157 56.400 -0.058 0.000 0.801 67 E CB -0.600 29.111 29.700 0.018 0.000 0.750 67 E HN 0.187 nan 8.360 nan 0.000 0.452 68 F N 1.189 121.026 119.950 -0.188 0.000 2.075 68 F HA -0.195 4.332 4.527 -0.001 0.000 0.297 68 F C 2.124 177.703 175.800 -0.368 0.000 1.113 68 F CA 0.988 58.887 58.000 -0.168 0.000 1.218 68 F CB -0.258 38.798 39.000 0.093 0.000 0.984 68 F HN -0.005 nan 8.300 nan 0.000 0.472 69 L N 0.263 121.188 121.223 -0.496 0.000 2.043 69 L HA -0.252 4.087 4.340 -0.001 0.000 0.212 69 L C 2.281 178.896 176.870 -0.425 0.000 1.075 69 L CA 2.551 57.045 54.840 -0.576 0.000 0.752 69 L CB -1.308 40.326 42.059 -0.707 0.000 0.891 69 L HN 0.229 nan 8.230 nan 0.000 0.432 70 T N -0.440 113.924 114.554 -0.317 0.000 2.684 70 T HA -0.253 4.097 4.350 -0.001 0.000 0.267 70 T C 1.878 176.419 174.700 -0.265 0.000 1.036 70 T CA 1.879 63.841 62.100 -0.230 0.000 1.148 70 T CB -0.313 68.458 68.868 -0.162 0.000 0.863 70 T HN 0.378 nan 8.240 nan 0.000 0.436 71 M N 0.320 119.726 119.600 -0.324 0.000 2.132 71 M HA -0.017 4.462 4.480 -0.001 0.000 0.263 71 M C 1.894 177.934 176.300 -0.433 0.000 1.065 71 M CA 1.640 56.742 55.300 -0.331 0.000 1.122 71 M CB -0.487 31.910 32.600 -0.339 0.000 1.365 71 M HN 0.172 nan 8.290 nan 0.000 0.411 72 M N 0.044 119.238 119.600 -0.677 0.000 2.236 72 M HA -0.006 4.474 4.480 -0.001 0.000 0.266 72 M C 2.356 178.205 176.300 -0.751 0.000 1.070 72 M CA 1.546 56.298 55.300 -0.915 0.000 1.137 72 M CB -1.620 30.055 32.600 -1.542 0.000 1.378 72 M HN 0.396 nan 8.290 nan 0.000 0.426 73 A N 0.006 122.500 122.820 -0.543 0.000 1.968 73 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 73 A C 2.367 179.888 177.584 -0.104 0.000 1.169 73 A CA 1.419 53.351 52.037 -0.173 0.000 0.638 73 A CB -0.631 18.330 19.000 -0.065 0.000 0.812 73 A HN 0.461 nan 8.150 nan 0.000 0.446 74 R N -0.616 119.791 120.500 -0.155 0.000 2.066 74 R HA -0.126 4.213 4.340 -0.001 0.000 0.232 74 R C 2.072 178.322 176.300 -0.083 0.000 1.131 74 R CA 1.505 57.544 56.100 -0.101 0.000 0.955 74 R CB -0.184 30.049 30.300 -0.113 0.000 0.851 74 R HN 0.181 nan 8.270 nan 0.000 0.432 75 K N 1.033 121.360 120.400 -0.122 0.000 2.063 75 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 75 K C 1.932 178.521 176.600 -0.018 0.000 1.048 75 K CA 1.611 57.850 56.287 -0.079 0.000 0.928 75 K CB -0.424 32.008 32.500 -0.113 0.000 0.713 75 K HN 0.263 nan 8.250 nan 0.000 0.442 76 M N 0.483 120.088 119.600 0.010 0.000 2.426 76 M HA -0.196 4.283 4.480 -0.001 0.000 0.261 76 M C 0.006 176.341 176.300 0.058 0.000 1.068 76 M CA 1.436 56.792 55.300 0.094 0.000 1.066 76 M CB 0.170 32.901 32.600 0.218 0.000 1.399 76 M HN -0.075 nan 8.290 nan 0.000 0.449 82 E N 1.890 122.143 120.200 0.088 0.000 2.118 82 E HA -0.230 4.119 4.350 -0.001 0.000 0.195 82 E C 1.712 178.395 176.600 0.138 0.000 0.992 82 E CA 1.815 58.291 56.400 0.128 0.000 0.804 82 E CB -0.196 29.568 29.700 0.107 0.000 0.741 82 E HN 0.467 nan 8.360 nan 0.000 0.458 83 E N 0.467 120.723 120.200 0.093 0.000 2.152 83 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 83 E C 1.676 178.340 176.600 0.106 0.000 0.983 83 E CA 1.325 57.773 56.400 0.080 0.000 0.818 83 E CB 0.013 29.741 29.700 0.047 0.000 0.758 83 E HN 0.334 nan 8.360 nan 0.000 0.467 84 E N 0.003 120.272 120.200 0.116 0.000 2.046 84 E HA -0.050 4.300 4.350 -0.001 0.000 0.190 84 E C 2.112 178.839 176.600 0.210 0.000 0.982 84 E CA 1.035 57.517 56.400 0.138 0.000 0.800 84 E CB -0.209 29.562 29.700 0.118 0.000 0.756 84 E HN 0.323 nan 8.360 nan 0.000 0.449 85 I N 0.425 121.141 120.570 0.244 0.000 2.286 85 I HA -0.247 3.923 4.170 -0.001 0.000 0.248 85 I C 2.535 178.954 176.117 0.503 0.000 1.115 85 I CA 1.017 62.543 61.300 0.377 0.000 1.392 85 I CB -0.307 37.877 38.000 0.307 0.000 1.065 85 I HN 0.058 nan 8.210 nan 0.000 0.418 86 R N 0.822 121.551 120.500 0.382 0.000 2.081 86 R HA -0.181 4.158 4.340 -0.001 0.000 0.235 86 R C 2.356 178.790 176.300 0.223 0.000 1.131 86 R CA 1.313 57.577 56.100 0.273 0.000 0.960 86 R CB -0.060 30.261 30.300 0.035 0.000 0.856 86 R HN 0.261 nan 8.270 nan 0.000 0.436 87 E N 0.130 120.438 120.200 0.179 0.000 2.072 87 E HA -0.153 4.197 4.350 -0.001 0.000 0.191 87 E C 1.771 178.465 176.600 0.157 0.000 0.985 87 E CA 1.213 57.692 56.400 0.132 0.000 0.801 87 E CB -0.059 29.702 29.700 0.102 0.000 0.750 87 E HN 0.409 nan 8.360 nan 0.000 0.452 88 A N 0.674 123.645 122.820 0.251 0.000 1.883 88 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 88 A C 2.102 179.836 177.584 0.249 0.000 1.186 88 A CA 1.479 53.703 52.037 0.311 0.000 0.624 88 A CB -0.954 18.355 19.000 0.514 0.000 0.822 88 A HN 0.367 nan 8.150 nan 0.000 0.444 89 F N 0.773 120.711 119.950 -0.020 0.000 2.095 89 F HA -0.181 4.345 4.527 -0.001 0.000 0.298 89 F C 2.427 178.150 175.800 -0.129 0.000 1.104 89 F CA 2.014 59.757 58.000 -0.428 0.000 1.232 89 F CB -0.221 38.638 39.000 -0.234 0.000 0.987 89 F HN 0.121 nan 8.300 nan 0.000 0.475 90 R N -0.258 120.244 120.500 0.004 0.000 2.120 90 R HA -0.109 4.230 4.340 -0.001 0.000 0.234 90 R C 2.133 178.348 176.300 -0.141 0.000 1.123 90 R CA 1.352 57.403 56.100 -0.081 0.000 0.975 90 R CB -0.803 29.507 30.300 0.017 0.000 0.866 90 R HN 0.272 nan 8.270 nan 0.000 0.446 91 V N 0.648 120.492 119.914 -0.116 0.000 2.332 91 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 91 V C 1.928 177.854 176.094 -0.281 0.000 1.055 91 V CA 1.856 64.040 62.300 -0.194 0.000 1.038 91 V CB -0.506 31.190 31.823 -0.212 0.000 0.651 91 V HN 0.164 nan 8.190 nan 0.000 0.450 92 F N 0.130 119.900 119.950 -0.300 0.000 2.128 92 F HA -0.063 4.464 4.527 -0.001 0.000 0.295 92 F C 1.565 177.150 175.800 -0.358 0.000 1.100 92 F CA 1.544 59.358 58.000 -0.309 0.000 1.260 92 F CB -0.093 38.668 39.000 -0.398 0.000 1.009 92 F HN 0.148 nan 8.300 nan 0.000 0.476 93 D N 0.736 120.935 120.400 -0.335 0.000 2.713 93 D HA 0.018 4.657 4.640 -0.001 0.000 0.229 93 D C 0.975 177.164 176.300 -0.185 0.000 1.136 93 D CA 0.027 53.818 54.000 -0.348 0.000 1.010 93 D CB -0.195 40.217 40.800 -0.645 0.000 1.084 93 D HN 0.360 nan 8.370 nan 0.000 0.495 94 K N 0.233 120.554 120.400 -0.131 0.000 2.366 94 K HA -0.066 4.254 4.320 -0.001 0.000 0.198 94 K C 0.800 177.365 176.600 -0.059 0.000 1.044 94 K CA 0.565 56.786 56.287 -0.110 0.000 0.973 94 K CB 0.143 32.554 32.500 -0.149 0.000 0.767 94 K HN 0.082 nan 8.250 nan 0.000 0.475 95 D N 0.694 121.074 120.400 -0.032 0.000 2.340 95 D HA 0.046 4.686 4.640 -0.001 0.000 0.220 95 D C 1.074 177.376 176.300 0.004 0.000 1.039 95 D CA 0.429 54.426 54.000 -0.004 0.000 0.866 95 D CB -0.041 40.771 40.800 0.019 0.000 0.913 95 D HN 0.332 nan 8.370 nan 0.000 0.523 96 G N 2.004 110.797 108.800 -0.012 0.000 2.258 96 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.274 96 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.274 96 G C 0.765 175.684 174.900 0.033 0.000 1.021 96 G CA 0.623 45.725 45.100 0.003 0.000 0.798 96 G HN 0.603 nan 8.290 nan 0.000 0.507 97 N N 0.125 118.861 118.700 0.059 0.000 2.398 97 N HA 0.315 5.055 4.740 -0.001 0.000 0.188 97 N C 1.667 177.234 175.510 0.095 0.000 1.122 97 N CA 0.851 53.969 53.050 0.113 0.000 0.866 97 N CB -0.266 38.322 38.487 0.169 0.000 0.970 97 N HN 1.574 nan 8.380 nan 0.000 0.462 98 G N -0.963 107.856 108.800 0.033 0.000 2.179 98 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.260 98 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.260 98 G C -0.659 174.064 174.900 -0.294 0.000 0.977 98 G CA 0.444 45.486 45.100 -0.097 0.000 0.641 98 G HN 0.467 nan 8.290 nan 0.000 0.533 99 Y N -0.583 119.839 120.300 0.203 0.000 2.406 99 Y HA 0.637 5.186 4.550 -0.001 0.000 0.340 99 Y C 0.560 176.482 175.900 0.036 0.000 0.975 99 Y CA -1.202 56.996 58.100 0.164 0.000 1.056 99 Y CB 1.455 39.974 38.460 0.099 0.000 1.210 99 Y HN 0.079 nan 8.280 nan 0.000 0.448 100 I N 3.661 124.312 120.570 0.135 0.000 2.337 100 I HA 0.193 4.363 4.170 -0.001 0.000 0.291 100 I C 0.387 176.549 176.117 0.074 0.000 1.046 100 I CA -0.181 61.117 61.300 -0.005 0.000 1.324 100 I CB 0.630 38.543 38.000 -0.145 0.000 1.409 100 I HN 0.659 nan 8.210 nan 0.000 0.494 101 S N 4.989 120.732 115.700 0.071 0.000 2.655 101 S HA 0.472 4.942 4.470 -0.001 0.000 0.265 101 S C 1.293 175.931 174.600 0.064 0.000 1.240 101 S CA -0.195 58.045 58.200 0.066 0.000 0.986 101 S CB 1.651 64.887 63.200 0.059 0.000 0.985 101 S HN 0.676 nan 8.310 nan 0.000 0.562 102 A N 1.176 124.028 122.820 0.054 0.000 1.908 102 A HA 0.101 4.421 4.320 -0.001 0.000 0.218 102 A C 2.389 180.014 177.584 0.067 0.000 1.181 102 A CA 1.969 54.039 52.037 0.055 0.000 0.627 102 A CB -1.745 17.278 19.000 0.038 0.000 0.818 102 A HN 1.346 nan 8.150 nan 0.000 0.445 103 A N -0.322 122.534 122.820 0.061 0.000 1.902 103 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 103 A C 1.918 179.569 177.584 0.111 0.000 1.181 103 A CA 1.664 53.740 52.037 0.065 0.000 0.623 103 A CB -0.533 18.497 19.000 0.050 0.000 0.818 103 A HN 0.639 nan 8.150 nan 0.000 0.443 104 E N -0.272 120.000 120.200 0.121 0.000 2.077 104 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 104 E C 1.951 178.690 176.600 0.231 0.000 0.989 104 E CA 1.080 57.572 56.400 0.154 0.000 0.800 104 E CB -0.266 29.491 29.700 0.095 0.000 0.746 104 E HN 0.607 nan 8.360 nan 0.000 0.452 105 L N 0.479 121.839 121.223 0.227 0.000 2.046 105 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 105 L C 2.588 179.591 176.870 0.223 0.000 1.077 105 L CA 1.153 56.170 54.840 0.295 0.000 0.747 105 L CB -0.209 41.957 42.059 0.177 0.000 0.896 105 L HN 0.077 nan 8.230 nan 0.000 0.432 106 R N -1.380 119.208 120.500 0.147 0.000 2.092 106 R HA -0.187 4.152 4.340 -0.001 0.000 0.231 106 R C 2.161 178.525 176.300 0.108 0.000 1.119 106 R CA 1.333 57.491 56.100 0.097 0.000 0.970 106 R CB -0.467 29.862 30.300 0.048 0.000 0.864 106 R HN 0.476 nan 8.270 nan 0.000 0.440 107 H N -0.015 119.072 119.070 0.028 0.000 2.290 107 H HA -0.120 4.435 4.556 -0.001 0.000 0.298 107 H C 2.028 177.331 175.328 -0.042 0.000 1.087 107 H CA 1.658 57.701 56.048 -0.008 0.000 1.291 107 H CB 0.245 29.997 29.762 -0.016 0.000 1.369 107 H HN -0.063 nan 8.280 nan 0.000 0.492 108 V N 1.383 121.360 119.914 0.105 0.000 2.343 108 V HA -0.337 3.782 4.120 -0.001 0.000 0.247 108 V C 2.652 178.738 176.094 -0.013 0.000 1.051 108 V CA 1.961 64.202 62.300 -0.099 0.000 1.036 108 V CB -0.619 30.933 31.823 -0.452 0.000 0.654 108 V HN 0.594 nan 8.190 nan 0.000 0.451 109 M N 1.327 120.971 119.600 0.072 0.000 2.082 109 M HA -0.230 4.250 4.480 -0.001 0.000 0.258 109 M C 2.352 178.672 176.300 0.033 0.000 1.069 109 M CA 2.954 58.296 55.300 0.069 0.000 1.102 109 M CB -0.735 31.921 32.600 0.093 0.000 1.336 109 M HN 0.577 nan 8.290 nan 0.000 0.404 110 T N -1.732 112.843 114.554 0.034 0.000 2.821 110 T HA -0.106 4.244 4.350 -0.001 0.000 0.267 110 T C 1.267 175.968 174.700 0.002 0.000 1.046 110 T CA 1.969 64.076 62.100 0.011 0.000 1.139 110 T CB -0.963 67.901 68.868 -0.006 0.000 0.871 110 T HN 0.606 nan 8.240 nan 0.000 0.454 111 N N 0.684 119.392 118.700 0.013 0.000 2.457 111 N HA 0.241 4.980 4.740 -0.001 0.000 0.180 111 N C 1.496 176.973 175.510 -0.055 0.000 1.050 111 N CA 0.339 53.380 53.050 -0.014 0.000 0.906 111 N CB -0.218 38.270 38.487 0.000 0.000 0.968 111 N HN 0.358 nan 8.380 nan 0.000 0.445 112 L N -0.933 120.260 121.223 -0.051 0.000 2.558 112 L HA 0.199 4.538 4.340 -0.001 0.000 0.225 112 L C 1.185 178.029 176.870 -0.044 0.000 1.128 112 L CA 0.176 54.980 54.840 -0.061 0.000 0.868 112 L CB -0.150 41.885 42.059 -0.040 0.000 1.006 112 L HN 0.257 nan 8.230 nan 0.000 0.454 113 G N -0.078 108.704 108.800 -0.030 0.000 2.143 113 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.249 113 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.249 113 G C 0.154 175.049 174.900 -0.008 0.000 0.981 113 G CA -0.170 44.916 45.100 -0.023 0.000 0.665 113 G HN 0.323 nan 8.290 nan 0.000 0.528 114 E N -0.002 120.200 120.200 0.004 0.000 2.349 114 E HA 0.554 4.903 4.350 -0.001 0.000 0.262 114 E C -0.260 176.349 176.600 0.016 0.000 1.088 114 E CA -0.227 56.184 56.400 0.017 0.000 0.899 114 E CB 1.211 30.933 29.700 0.037 0.000 1.044 114 E HN 0.097 nan 8.360 nan 0.000 0.420 115 K N 1.837 122.247 120.400 0.017 0.000 2.764 115 K HA 0.391 4.710 4.320 -0.001 0.000 0.239 115 K C -0.575 176.036 176.600 0.017 0.000 1.048 115 K CA -0.333 55.962 56.287 0.013 0.000 1.057 115 K CB 0.354 32.858 32.500 0.006 0.000 1.251 115 K HN 0.346 nan 8.250 nan 0.000 0.524 116 L N 1.543 122.780 121.223 0.024 0.000 2.334 116 L HA 0.604 4.943 4.340 -0.001 0.000 0.273 116 L C 1.171 178.053 176.870 0.020 0.000 1.013 116 L CA -1.013 53.842 54.840 0.025 0.000 0.816 116 L CB 2.152 44.233 42.059 0.036 0.000 1.278 116 L HN 0.699 nan 8.230 nan 0.000 0.431 117 T N -3.368 111.196 114.554 0.017 0.000 2.813 117 T HA 0.051 4.401 4.350 -0.001 0.000 0.297 117 T C 0.712 175.422 174.700 0.016 0.000 1.036 117 T CA -0.640 61.468 62.100 0.013 0.000 1.044 117 T CB 1.005 69.879 68.868 0.010 0.000 0.993 117 T HN 0.496 nan 8.240 nan 0.000 0.535 118 D N 0.910 121.319 120.400 0.014 0.000 2.149 118 D HA -0.096 4.543 4.640 -0.001 0.000 0.198 118 D C 1.973 178.282 176.300 0.015 0.000 0.990 118 D CA 1.436 55.445 54.000 0.015 0.000 0.839 118 D CB -0.191 40.615 40.800 0.011 0.000 0.948 118 D HN 0.753 nan 8.370 nan 0.000 0.460 119 E N 0.804 121.011 120.200 0.012 0.000 2.077 119 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 119 E C 2.032 178.640 176.600 0.014 0.000 0.989 119 E CA 0.896 57.303 56.400 0.011 0.000 0.800 119 E CB -0.118 29.587 29.700 0.008 0.000 0.746 119 E HN 0.427 nan 8.360 nan 0.000 0.452 120 E N 0.039 120.248 120.200 0.016 0.000 2.072 120 E HA -0.134 4.215 4.350 -0.001 0.000 0.191 120 E C 2.115 178.729 176.600 0.024 0.000 0.985 120 E CA 1.053 57.464 56.400 0.019 0.000 0.801 120 E CB 0.016 29.728 29.700 0.020 0.000 0.750 120 E HN 0.067 nan 8.360 nan 0.000 0.452 121 V N 2.139 122.070 119.914 0.029 0.000 2.287 121 V HA -0.269 3.851 4.120 -0.001 0.000 0.248 121 V C 1.690 177.801 176.094 0.029 0.000 1.053 121 V CA 2.040 64.362 62.300 0.036 0.000 1.027 121 V CB -0.452 31.396 31.823 0.042 0.000 0.646 121 V HN 0.211 nan 8.190 nan 0.000 0.447 122 D N -0.279 120.135 120.400 0.023 0.000 2.144 122 D HA -0.154 4.485 4.640 -0.001 0.000 0.199 122 D C 2.209 178.519 176.300 0.016 0.000 0.984 122 D CA 1.181 55.193 54.000 0.019 0.000 0.834 122 D CB -0.174 40.634 40.800 0.015 0.000 0.955 122 D HN 0.578 nan 8.370 nan 0.000 0.465 123 E N 0.081 120.290 120.200 0.015 0.000 2.051 123 E HA -0.125 4.225 4.350 -0.001 0.000 0.192 123 E C 2.247 178.854 176.600 0.011 0.000 0.991 123 E CA 0.701 57.108 56.400 0.011 0.000 0.799 123 E CB -0.070 29.636 29.700 0.010 0.000 0.748 123 E HN 0.258 nan 8.360 nan 0.000 0.449 124 M N 0.302 119.911 119.600 0.015 0.000 2.080 124 M HA -0.215 4.264 4.480 -0.001 0.000 0.260 124 M C 2.387 178.693 176.300 0.011 0.000 1.068 124 M CA 1.548 56.855 55.300 0.012 0.000 1.109 124 M CB -0.414 32.199 32.600 0.022 0.000 1.342 124 M HN 0.154 nan 8.290 nan 0.000 0.405 125 I N -0.629 119.951 120.570 0.018 0.000 2.179 125 I HA -0.304 3.865 4.170 -0.001 0.000 0.242 125 I C 2.579 178.708 176.117 0.020 0.000 1.088 125 I CA 1.358 62.672 61.300 0.023 0.000 1.357 125 I CB -0.474 37.543 38.000 0.029 0.000 1.051 125 I HN 0.271 nan 8.210 nan 0.000 0.409 126 R N 0.401 120.910 120.500 0.015 0.000 2.105 126 R HA -0.212 4.128 4.340 -0.001 0.000 0.239 126 R C 2.253 178.558 176.300 0.008 0.000 1.135 126 R CA 1.481 57.589 56.100 0.012 0.000 0.967 126 R CB -0.303 30.002 30.300 0.009 0.000 0.861 126 R HN 0.432 nan 8.270 nan 0.000 0.442 127 E N 0.012 120.215 120.200 0.004 0.000 2.110 127 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 127 E C 1.566 178.163 176.600 -0.005 0.000 0.988 127 E CA 1.139 57.537 56.400 -0.003 0.000 0.804 127 E CB 0.081 29.776 29.700 -0.007 0.000 0.745 127 E HN 0.366 nan 8.360 nan 0.000 0.458 128 A N 0.558 123.378 122.820 0.000 0.000 2.132 128 A HA -0.048 4.271 4.320 -0.001 0.000 0.213 128 A C 0.979 178.575 177.584 0.020 0.000 1.154 128 A CA 0.262 52.301 52.037 0.002 0.000 0.753 128 A CB 0.174 19.178 19.000 0.006 0.000 0.826 128 A HN 0.110 nan 8.150 nan 0.000 0.469 129 D N 0.565 120.981 120.400 0.026 0.000 2.551 129 D HA 0.245 4.884 4.640 -0.001 0.000 0.223 129 D C 0.957 177.276 176.300 0.031 0.000 1.144 129 D CA -0.147 53.877 54.000 0.040 0.000 1.025 129 D CB -0.522 40.301 40.800 0.037 0.000 1.085 129 D HN 0.408 nan 8.370 nan 0.000 0.506 130 I N 1.043 121.631 120.570 0.030 0.000 2.208 130 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 130 I C 1.743 177.876 176.117 0.027 0.000 1.097 130 I CA 1.170 62.483 61.300 0.021 0.000 1.363 130 I CB -0.070 37.938 38.000 0.015 0.000 1.051 130 I HN 0.305 nan 8.210 nan 0.000 0.413 131 D N 0.312 120.737 120.400 0.042 0.000 2.340 131 D HA 0.057 4.697 4.640 -0.001 0.000 0.220 131 D C 1.575 177.892 176.300 0.029 0.000 1.039 131 D CA 0.727 54.751 54.000 0.040 0.000 0.866 131 D CB -0.037 40.798 40.800 0.059 0.000 0.913 131 D HN 0.363 nan 8.370 nan 0.000 0.523 132 G N 1.634 110.450 108.800 0.027 0.000 2.159 132 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.256 132 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.256 132 G C 0.631 175.535 174.900 0.006 0.000 0.977 132 G CA 0.540 45.649 45.100 0.015 0.000 0.652 132 G HN 0.546 nan 8.290 nan 0.000 0.531 133 D N 0.040 120.443 120.400 0.006 0.000 2.349 133 D HA 0.333 4.972 4.640 -0.001 0.000 0.224 133 D C 1.875 178.158 176.300 -0.029 0.000 1.029 133 D CA 0.871 54.854 54.000 -0.028 0.000 0.879 133 D CB -0.692 40.064 40.800 -0.074 0.000 0.906 133 D HN 1.626 nan 8.370 nan 0.000 0.528 134 G N -0.456 108.344 108.800 0.001 0.000 2.159 134 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.256 134 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.256 134 G C 0.046 174.960 174.900 0.024 0.000 0.977 134 G CA 0.355 45.460 45.100 0.008 0.000 0.652 134 G HN 0.525 nan 8.290 nan 0.000 0.531 135 Q N -1.391 118.438 119.800 0.048 0.000 2.544 135 Q HA 0.659 4.999 4.340 -0.001 0.000 0.291 135 Q C -0.988 175.116 176.000 0.173 0.000 1.068 135 Q CA -1.021 54.843 55.803 0.102 0.000 0.785 135 Q CB 2.814 31.614 28.738 0.102 0.000 1.481 135 Q HN 0.228 nan 8.270 nan 0.000 0.430 136 V N 2.842 122.880 119.914 0.206 0.000 2.334 136 V HA 0.217 4.337 4.120 -0.001 0.000 0.281 136 V C -0.168 176.136 176.094 0.351 0.000 1.016 136 V CA -0.789 61.649 62.300 0.229 0.000 0.832 136 V CB 0.727 32.657 31.823 0.178 0.000 0.999 136 V HN 0.737 nan 8.190 nan 0.000 0.439 137 N N 3.594 122.478 118.700 0.306 0.000 2.405 137 N HA 0.109 4.848 4.740 -0.001 0.000 0.269 137 N C 0.955 176.503 175.510 0.062 0.000 1.249 137 N CA -0.521 52.641 53.050 0.187 0.000 0.974 137 N CB 0.514 39.038 38.487 0.063 0.000 1.204 137 N HN 0.505 nan 8.380 nan 0.000 0.565 138 Y N -0.222 119.782 120.300 -0.493 0.000 2.181 138 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 138 Y C 1.582 177.316 175.900 -0.277 0.000 1.146 138 Y CA 1.931 59.496 58.100 -0.890 0.000 1.164 138 Y CB 0.119 37.983 38.460 -0.993 0.000 0.982 138 Y HN 0.630 nan 8.280 nan 0.000 0.515 139 E N 0.419 120.469 120.200 -0.249 0.000 2.106 139 E HA -0.172 4.178 4.350 -0.001 0.000 0.192 139 E C 1.917 178.420 176.600 -0.161 0.000 0.984 139 E CA 1.661 57.926 56.400 -0.226 0.000 0.806 139 E CB -0.180 29.472 29.700 -0.079 0.000 0.750 139 E HN 0.610 nan 8.360 nan 0.000 0.458 140 E N -0.290 119.874 120.200 -0.061 0.000 2.106 140 E HA -0.132 4.218 4.350 -0.001 0.000 0.192 140 E C 1.707 178.306 176.600 -0.002 0.000 0.984 140 E CA 0.640 57.035 56.400 -0.009 0.000 0.806 140 E CB -0.184 29.552 29.700 0.059 0.000 0.750 140 E HN 0.241 nan 8.360 nan 0.000 0.458 141 F N 1.055 120.930 119.950 -0.126 0.000 2.102 141 F HA -0.232 4.294 4.527 -0.001 0.000 0.298 141 F C 2.090 177.784 175.800 -0.175 0.000 1.105 141 F CA 1.105 59.047 58.000 -0.096 0.000 1.239 141 F CB -0.056 38.987 39.000 0.073 0.000 0.991 141 F HN -0.196 nan 8.300 nan 0.000 0.474 142 V N 0.098 119.846 119.914 -0.276 0.000 2.407 142 V HA -0.331 3.788 4.120 -0.001 0.000 0.248 142 V C 2.256 178.196 176.094 -0.255 0.000 1.055 142 V CA 2.178 64.272 62.300 -0.343 0.000 1.049 142 V CB -0.851 30.710 31.823 -0.436 0.000 0.662 142 V HN 0.351 nan 8.190 nan 0.000 0.455 143 Q N -1.320 118.361 119.800 -0.199 0.000 2.124 143 Q HA -0.211 4.129 4.340 -0.001 0.000 0.202 143 Q C 2.128 178.042 176.000 -0.144 0.000 0.977 143 Q CA 1.907 57.627 55.803 -0.139 0.000 0.850 143 Q CB -0.266 28.414 28.738 -0.096 0.000 0.901 143 Q HN 0.529 nan 8.270 nan 0.000 0.429 144 M N -0.967 118.523 119.600 -0.183 0.000 2.156 144 M HA -0.069 4.411 4.480 -0.001 0.000 0.264 144 M C 1.517 177.692 176.300 -0.209 0.000 1.067 144 M CA 1.425 56.619 55.300 -0.177 0.000 1.131 144 M CB 0.020 32.511 32.600 -0.181 0.000 1.368 144 M HN 0.203 nan 8.290 nan 0.000 0.416 145 M N -0.528 118.883 119.600 -0.315 0.000 2.175 145 M HA -0.042 4.438 4.480 -0.001 0.000 0.264 145 M C 0.821 177.029 176.300 -0.154 0.000 1.063 145 M CA 0.916 56.054 55.300 -0.270 0.000 1.119 145 M CB -1.564 30.806 32.600 -0.383 0.000 1.377 145 M HN 0.146 nan 8.290 nan 0.000 0.415 146 T N 0.000 114.469 114.554 -0.141 0.000 3.816 146 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 146 T CA 0.000 62.046 62.100 -0.089 0.000 1.349 146 T CB 0.000 68.818 68.868 -0.083 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658