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 3cto_1_D DATA FIRST_RESID 1 DATA SEQUENCE SISASEARQR LFPLIEQVNT DHQPVRITSR AGDAVLMSAD DYDAWQETVY DATA SEQUENCE LLRSPENARR LMEAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 I N -0.233 120.336 120.570 -0.001 0.000 2.730 2 I HA 0.826 4.997 4.170 0.002 0.000 0.298 2 I C 0.000 176.116 176.117 -0.002 0.000 1.089 2 I CA -0.752 60.547 61.300 -0.001 0.000 1.041 2 I CB 2.237 40.236 38.000 -0.002 0.000 1.235 2 I HN 0.926 nan 8.210 nan 0.000 0.423 3 S N 3.883 119.582 115.700 -0.001 0.000 2.579 3 S HA 0.401 4.872 4.470 0.002 0.000 0.275 3 S C 1.250 175.848 174.600 -0.003 0.000 1.345 3 S CA 0.021 58.220 58.200 -0.001 0.000 1.031 3 S CB 1.537 64.737 63.200 -0.000 0.000 0.892 3 S HN 1.065 nan 8.310 nan 0.000 0.529 4 A N 2.143 124.961 122.820 -0.005 0.000 2.070 4 A HA -0.012 4.309 4.320 0.002 0.000 0.220 4 A C 2.399 179.979 177.584 -0.007 0.000 1.159 4 A CA 1.623 53.655 52.037 -0.008 0.000 0.656 4 A CB -1.346 17.649 19.000 -0.009 0.000 0.800 4 A HN 1.306 nan 8.150 nan 0.000 0.453 5 S N -0.483 115.215 115.700 -0.003 0.000 2.425 5 S HA -0.114 4.358 4.470 0.002 0.000 0.225 5 S C 1.796 176.397 174.600 0.003 0.000 1.024 5 S CA 1.048 59.248 58.200 -0.000 0.000 0.951 5 S CB -0.281 62.920 63.200 0.001 0.000 0.796 5 S HN 0.695 nan 8.310 nan 0.000 0.498 6 E N 1.831 122.033 120.200 0.002 0.000 2.106 6 E HA -0.044 4.307 4.350 0.002 0.000 0.192 6 E C 2.059 178.661 176.600 0.004 0.000 0.984 6 E CA 0.968 57.371 56.400 0.005 0.000 0.806 6 E CB -0.495 29.208 29.700 0.004 0.000 0.750 6 E HN 0.656 nan 8.360 nan 0.000 0.458 7 A N 1.034 123.852 122.820 -0.003 0.000 1.969 7 A HA -0.108 4.213 4.320 0.002 0.000 0.218 7 A C 2.152 179.727 177.584 -0.016 0.000 1.169 7 A CA 1.069 53.099 52.037 -0.011 0.000 0.635 7 A CB -0.347 18.642 19.000 -0.018 0.000 0.810 7 A HN 0.157 nan 8.150 nan 0.000 0.445 8 R N -0.664 119.830 120.500 -0.011 0.000 2.066 8 R HA -0.145 4.197 4.340 0.002 0.000 0.232 8 R C 2.436 178.746 176.300 0.016 0.000 1.131 8 R CA 1.720 57.815 56.100 -0.008 0.000 0.955 8 R CB -0.331 29.966 30.300 -0.004 0.000 0.851 8 R HN 0.677 nan 8.270 nan 0.000 0.432 9 Q N -0.125 119.689 119.800 0.023 0.000 2.135 9 Q HA -0.127 4.214 4.340 0.002 0.000 0.204 9 Q C 1.014 177.052 176.000 0.063 0.000 0.981 9 Q CA 1.365 57.192 55.803 0.040 0.000 0.856 9 Q CB 0.109 28.864 28.738 0.028 0.000 0.902 9 Q HN 0.186 nan 8.270 nan 0.000 0.425 10 R N -0.141 120.388 120.500 0.047 0.000 2.662 10 R HA 0.112 4.454 4.340 0.002 0.000 0.396 10 R C 0.941 177.268 176.300 0.045 0.000 1.096 10 R CA -0.197 55.940 56.100 0.061 0.000 1.081 10 R CB 0.387 30.709 30.300 0.037 0.000 1.382 10 R HN 0.114 nan 8.270 nan 0.000 0.580 11 L N 0.310 121.537 121.223 0.006 0.000 2.042 11 L HA -0.113 4.229 4.340 0.002 0.000 0.210 11 L C 1.338 178.113 176.870 -0.157 0.000 1.076 11 L CA 1.971 56.741 54.840 -0.116 0.000 0.749 11 L CB -0.278 41.641 42.059 -0.233 0.000 0.893 11 L HN 0.105 nan 8.230 nan 0.000 0.432 12 F N -0.002 119.943 119.950 -0.009 0.000 2.031 12 F HA -0.096 4.431 4.527 -0.000 0.000 0.295 12 F C -0.043 175.751 175.800 -0.011 0.000 1.133 12 F CA 1.700 59.695 58.000 -0.009 0.000 1.188 12 F CB -2.358 36.637 39.000 -0.008 0.000 0.974 12 F HN 0.138 nan 8.300 nan 0.000 0.473 13 P HA -0.176 nan 4.420 nan 0.000 0.216 13 P C 1.833 179.159 177.300 0.043 0.000 1.150 13 P CA 1.206 64.359 63.100 0.089 0.000 0.843 13 P CB -0.055 31.685 31.700 0.067 0.000 0.787 14 L N -1.019 120.219 121.223 0.026 0.000 2.079 14 L HA -0.136 4.205 4.340 0.002 0.000 0.210 14 L C 2.355 179.214 176.870 -0.018 0.000 1.081 14 L CA 1.601 56.439 54.840 -0.005 0.000 0.752 14 L CB -1.351 40.696 42.059 -0.020 0.000 0.896 14 L HN -0.033 nan 8.230 nan 0.000 0.433 15 I N -1.347 119.208 120.570 -0.024 0.000 2.617 15 I HA -0.208 3.963 4.170 0.002 0.000 0.256 15 I C 2.392 178.500 176.117 -0.016 0.000 1.167 15 I CA 0.698 61.978 61.300 -0.034 0.000 1.469 15 I CB -0.097 37.867 38.000 -0.061 0.000 1.098 15 I HN 0.380 nan 8.210 nan 0.000 0.436 16 E N 0.871 121.075 120.200 0.005 0.000 2.076 16 E HA -0.253 4.098 4.350 0.002 0.000 0.190 16 E C 2.163 178.744 176.600 -0.031 0.000 0.979 16 E CA 0.753 57.153 56.400 0.000 0.000 0.807 16 E CB 0.065 29.781 29.700 0.028 0.000 0.761 16 E HN 0.440 nan 8.360 nan 0.000 0.454 17 Q N 0.402 120.187 119.800 -0.025 0.000 2.061 17 Q HA -0.164 4.177 4.340 0.002 0.000 0.204 17 Q C 2.190 178.146 176.000 -0.072 0.000 0.984 17 Q CA 1.709 57.489 55.803 -0.039 0.000 0.846 17 Q CB 0.012 28.738 28.738 -0.021 0.000 0.902 17 Q HN 0.213 nan 8.270 nan 0.000 0.421 18 V N 1.572 121.449 119.914 -0.062 0.000 2.515 18 V HA -0.212 3.909 4.120 0.002 0.000 0.250 18 V C 1.856 177.870 176.094 -0.134 0.000 1.058 18 V CA 1.701 63.962 62.300 -0.064 0.000 1.064 18 V CB -0.435 31.370 31.823 -0.029 0.000 0.675 18 V HN 0.444 nan 8.190 nan 0.000 0.461 19 N N -0.788 117.818 118.700 -0.157 0.000 2.376 19 N HA -0.072 4.669 4.740 0.002 0.000 0.177 19 N C 1.775 176.977 175.510 -0.514 0.000 1.024 19 N CA 1.605 54.505 53.050 -0.251 0.000 0.893 19 N CB 0.113 38.542 38.487 -0.098 0.000 0.980 19 N HN 0.420 nan 8.380 nan 0.000 0.439 20 T N 0.724 115.083 114.554 -0.324 0.000 2.939 20 T HA 0.002 4.353 4.350 0.002 0.000 0.254 20 T C 0.995 175.545 174.700 -0.251 0.000 1.041 20 T CA 0.751 62.698 62.100 -0.255 0.000 1.142 20 T CB 0.047 68.856 68.868 -0.098 0.000 0.874 20 T HN 0.069 nan 8.240 nan 0.000 0.452 21 D N 0.184 120.470 120.400 -0.189 0.000 2.289 21 D HA 0.005 4.646 4.640 0.002 0.000 0.207 21 D C 0.296 176.608 176.300 0.021 0.000 0.966 21 D CA 0.374 54.341 54.000 -0.055 0.000 0.868 21 D CB -0.171 40.611 40.800 -0.031 0.000 0.943 21 D HN 0.433 nan 8.370 nan 0.000 0.514 22 H N 0.093 119.169 119.070 0.010 0.000 2.655 22 H HA -0.184 4.373 4.556 0.001 0.000 0.313 22 H C -0.204 175.123 175.328 -0.002 0.000 1.141 22 H CA 0.729 56.783 56.048 0.010 0.000 1.138 22 H CB -1.879 27.889 29.762 0.010 0.000 1.446 22 H HN 0.399 nan 8.280 nan 0.000 0.415 23 Q N 0.219 120.049 119.800 0.051 0.000 2.375 23 Q HA 0.388 4.729 4.340 0.002 0.000 0.271 23 Q C -2.307 173.699 176.000 0.010 0.000 1.074 23 Q CA -1.809 54.008 55.803 0.023 0.000 0.808 23 Q CB 2.504 31.248 28.738 0.010 0.000 1.327 23 Q HN 0.070 nan 8.270 nan 0.000 0.441 24 P HA 0.164 nan 4.420 nan 0.000 0.274 24 P C -1.134 176.167 177.300 0.001 0.000 1.246 24 P CA -0.400 62.705 63.100 0.008 0.000 0.795 24 P CB 0.692 32.394 31.700 0.004 0.000 1.006 25 V N 1.385 121.300 119.914 0.003 0.000 2.540 25 V HA 0.393 4.514 4.120 0.002 0.000 0.302 25 V C 0.306 176.401 176.094 0.002 0.000 1.035 25 V CA -0.752 61.547 62.300 -0.001 0.000 0.873 25 V CB 1.568 33.388 31.823 -0.005 0.000 0.992 25 V HN 0.437 nan 8.190 nan 0.000 0.428 26 R N 4.268 124.769 120.500 0.001 0.000 2.308 26 R HA 0.628 4.969 4.340 0.002 0.000 0.305 26 R C -1.084 175.216 176.300 0.000 0.000 1.053 26 R CA -0.254 55.848 56.100 0.003 0.000 0.957 26 R CB 0.630 30.931 30.300 0.003 0.000 1.022 26 R HN 0.692 nan 8.270 nan 0.000 0.461 27 I N 4.180 124.750 120.570 0.001 0.000 2.389 27 I HA 0.233 4.404 4.170 0.002 0.000 0.288 27 I C -0.038 176.079 176.117 -0.000 0.000 0.999 27 I CA -0.708 60.591 61.300 -0.002 0.000 1.129 27 I CB 2.104 40.099 38.000 -0.007 0.000 1.288 27 I HN 0.685 nan 8.210 nan 0.000 0.444 28 T N 2.116 116.670 114.554 -0.000 0.000 2.902 28 T HA 0.823 5.174 4.350 0.002 0.000 0.283 28 T C -0.110 174.590 174.700 -0.001 0.000 1.009 28 T CA -0.628 61.472 62.100 0.001 0.000 1.051 28 T CB 1.778 70.647 68.868 0.001 0.000 0.999 28 T HN 0.700 nan 8.240 nan 0.000 0.474 29 S N 1.622 117.322 115.700 -0.000 0.000 2.661 29 S HA 0.427 4.898 4.470 0.002 0.000 0.268 29 S C 0.590 175.190 174.600 -0.000 0.000 1.162 29 S CA -1.287 56.912 58.200 -0.001 0.000 0.817 29 S CB 1.255 64.453 63.200 -0.003 0.000 1.141 29 S HN 0.684 nan 8.310 nan 0.000 0.477 30 R N 0.146 120.646 120.500 -0.001 0.000 2.152 30 R HA 0.068 4.409 4.340 0.002 0.000 0.232 30 R C 1.783 178.083 176.300 -0.000 0.000 1.117 30 R CA 1.401 57.500 56.100 -0.000 0.000 0.981 30 R CB -0.561 29.739 30.300 -0.001 0.000 0.870 30 R HN 0.735 nan 8.270 nan 0.000 0.451 31 A N 0.519 123.338 122.820 -0.001 0.000 2.307 31 A HA 0.391 4.713 4.320 0.002 0.000 0.218 31 A C 0.690 178.273 177.584 -0.000 0.000 1.228 31 A CA 0.518 52.554 52.037 -0.002 0.000 0.857 31 A CB 0.115 19.112 19.000 -0.004 0.000 0.897 31 A HN 0.406 nan 8.150 nan 0.000 0.495 32 G N -0.643 108.158 108.800 0.001 0.000 2.566 32 G HA2 0.025 3.986 3.960 0.002 0.000 0.599 32 G HA3 0.025 3.986 3.960 0.002 0.000 0.599 32 G C -1.583 173.319 174.900 0.004 0.000 1.292 32 G CA -0.368 44.734 45.100 0.003 0.000 0.922 32 G HN 0.193 nan 8.290 nan 0.000 0.514 33 D N 0.476 120.880 120.400 0.007 0.000 2.198 33 D HA 0.764 5.405 4.640 0.002 0.000 0.247 33 D C 0.568 176.874 176.300 0.011 0.000 1.010 33 D CA 0.818 54.823 54.000 0.008 0.000 0.880 33 D CB 1.715 42.521 40.800 0.010 0.000 1.209 33 D HN 1.137 nan 8.370 nan 0.000 0.451 34 A N 0.801 123.627 122.820 0.009 0.000 2.532 34 A HA 0.716 5.037 4.320 0.002 0.000 0.290 34 A C -1.288 176.307 177.584 0.017 0.000 1.143 34 A CA -0.630 51.415 52.037 0.012 0.000 0.728 34 A CB 1.637 20.637 19.000 0.001 0.000 1.317 34 A HN 0.305 nan 8.150 nan 0.000 0.414 35 V N 0.861 120.792 119.914 0.028 0.000 2.588 35 V HA 0.521 4.642 4.120 0.002 0.000 0.304 35 V C -1.100 175.012 176.094 0.029 0.000 1.042 35 V CA -0.427 61.893 62.300 0.034 0.000 0.877 35 V CB 1.490 33.347 31.823 0.057 0.000 0.996 35 V HN 0.801 nan 8.190 nan 0.000 0.425 36 L N 7.115 128.348 121.223 0.017 0.000 2.296 36 L HA 0.832 5.173 4.340 0.002 0.000 0.286 36 L C -0.320 176.566 176.870 0.025 0.000 1.023 36 L CA 0.097 54.940 54.840 0.006 0.000 0.812 36 L CB 1.270 43.321 42.059 -0.014 0.000 1.223 36 L HN 0.823 nan 8.230 nan 0.000 0.421 37 M N 2.181 121.807 119.600 0.043 0.000 2.618 37 M HA 0.530 5.011 4.480 0.002 0.000 0.281 37 M C -0.537 175.808 176.300 0.075 0.000 1.267 37 M CA -0.712 54.633 55.300 0.075 0.000 0.845 37 M CB 1.830 34.514 32.600 0.140 0.000 1.732 37 M HN 0.475 nan 8.290 nan 0.000 0.461 38 S N 0.983 116.736 115.700 0.089 0.000 2.546 38 S HA 0.317 4.788 4.470 0.002 0.000 0.290 38 S C 1.085 175.769 174.600 0.141 0.000 1.290 38 S CA 0.401 58.656 58.200 0.093 0.000 1.069 38 S CB 0.730 64.001 63.200 0.118 0.000 0.846 38 S HN 0.893 nan 8.310 nan 0.000 0.495 39 A N 4.498 127.379 122.820 0.100 0.000 1.902 39 A HA -0.070 4.251 4.320 0.002 0.000 0.217 39 A C 1.834 179.529 177.584 0.185 0.000 1.181 39 A CA 1.754 53.863 52.037 0.119 0.000 0.623 39 A CB -0.793 18.240 19.000 0.054 0.000 0.818 39 A HN 0.903 nan 8.150 nan 0.000 0.443 40 D N 0.427 120.918 120.400 0.150 0.000 2.144 40 D HA -0.121 4.520 4.640 0.002 0.000 0.199 40 D C 1.198 177.600 176.300 0.170 0.000 0.984 40 D CA 1.414 55.501 54.000 0.144 0.000 0.834 40 D CB -0.419 40.454 40.800 0.121 0.000 0.955 40 D HN 0.422 nan 8.370 nan 0.000 0.465 41 D N -0.355 120.169 120.400 0.206 0.000 2.149 41 D HA -0.144 4.497 4.640 0.002 0.000 0.201 41 D C 1.926 178.395 176.300 0.281 0.000 0.972 41 D CA 0.479 54.605 54.000 0.210 0.000 0.835 41 D CB -0.536 40.392 40.800 0.213 0.000 0.966 41 D HN 0.289 nan 8.370 nan 0.000 0.476 42 Y N 2.241 122.669 120.300 0.212 0.000 2.097 42 Y HA -0.243 4.308 4.550 0.001 0.000 0.282 42 Y C 1.679 177.683 175.900 0.173 0.000 1.152 42 Y CA 1.887 60.154 58.100 0.278 0.000 1.136 42 Y CB -0.193 38.372 38.460 0.175 0.000 0.975 42 Y HN -0.179 nan 8.280 nan 0.000 0.498 43 D N 0.295 120.811 120.400 0.192 0.000 2.133 43 D HA -0.243 4.398 4.640 0.002 0.000 0.195 43 D C 2.271 178.570 176.300 -0.003 0.000 0.997 43 D CA 1.721 55.755 54.000 0.057 0.000 0.840 43 D CB -0.755 40.112 40.800 0.113 0.000 0.947 43 D HN 0.514 nan 8.370 nan 0.000 0.452 44 A N 0.204 123.065 122.820 0.067 0.000 1.969 44 A HA -0.151 4.170 4.320 0.002 0.000 0.218 44 A C 2.074 179.722 177.584 0.107 0.000 1.169 44 A CA 1.390 53.470 52.037 0.072 0.000 0.635 44 A CB -0.999 18.049 19.000 0.079 0.000 0.810 44 A HN 0.412 nan 8.150 nan 0.000 0.445 45 W N 0.856 122.095 121.300 -0.102 0.000 2.378 45 W HA -0.132 4.531 4.660 0.004 0.000 0.313 45 W C 1.963 178.390 176.519 -0.154 0.000 1.197 45 W CA 1.846 59.117 57.345 -0.123 0.000 1.304 45 W CB -0.588 28.787 29.460 -0.141 0.000 1.148 45 W HN 0.319 nan 8.180 nan 0.000 0.494 46 Q N 0.608 120.108 119.800 -0.501 0.000 2.096 46 Q HA -0.240 4.101 4.340 0.002 0.000 0.204 46 Q C 1.973 177.854 176.000 -0.199 0.000 0.982 46 Q CA 2.293 57.768 55.803 -0.548 0.000 0.850 46 Q CB -0.979 27.383 28.738 -0.626 0.000 0.901 46 Q HN 0.471 nan 8.270 nan 0.000 0.422 47 E N 0.136 120.276 120.200 -0.099 0.000 2.072 47 E HA -0.099 4.252 4.350 0.002 0.000 0.191 47 E C 1.844 178.497 176.600 0.088 0.000 0.985 47 E CA 1.682 58.087 56.400 0.009 0.000 0.801 47 E CB -0.179 29.524 29.700 0.006 0.000 0.750 47 E HN 0.286 nan 8.360 nan 0.000 0.452 48 T N 0.005 114.599 114.554 0.066 0.000 2.788 48 T HA -0.136 4.215 4.350 0.002 0.000 0.268 48 T C 1.851 176.594 174.700 0.071 0.000 1.044 48 T CA 1.254 63.402 62.100 0.080 0.000 1.139 48 T CB -0.433 68.492 68.868 0.096 0.000 0.867 48 T HN 0.142 nan 8.240 nan 0.000 0.454 49 V N 0.705 120.655 119.914 0.060 0.000 2.358 49 V HA -0.153 3.968 4.120 0.002 0.000 0.246 49 V C 2.047 178.156 176.094 0.024 0.000 1.047 49 V CA 1.647 63.970 62.300 0.039 0.000 1.035 49 V CB -0.669 31.157 31.823 0.005 0.000 0.658 49 V HN 0.611 nan 8.190 nan 0.000 0.452 50 Y N 0.738 120.998 120.300 -0.067 0.000 2.081 50 Y HA -0.260 4.290 4.550 0.001 0.000 0.280 50 Y C 2.138 178.019 175.900 -0.032 0.000 1.163 50 Y CA 2.462 60.528 58.100 -0.056 0.000 1.135 50 Y CB -0.515 37.906 38.460 -0.066 0.000 0.970 50 Y HN 0.279 nan 8.280 nan 0.000 0.498 51 L N -0.205 120.970 121.223 -0.080 0.000 2.079 51 L HA -0.260 4.081 4.340 0.002 0.000 0.210 51 L C 2.426 179.205 176.870 -0.152 0.000 1.081 51 L CA 1.277 56.031 54.840 -0.143 0.000 0.752 51 L CB -0.586 41.486 42.059 0.022 0.000 0.896 51 L HN 0.326 nan 8.230 nan 0.000 0.433 52 L N -0.770 120.399 121.223 -0.090 0.000 2.549 52 L HA -0.137 4.204 4.340 0.002 0.000 0.229 52 L C 2.704 179.521 176.870 -0.088 0.000 1.158 52 L CA 0.252 55.054 54.840 -0.063 0.000 0.842 52 L CB -0.468 41.579 42.059 -0.020 0.000 0.952 52 L HN 0.256 nan 8.230 nan 0.000 0.452 53 R N 0.638 121.049 120.500 -0.148 0.000 2.112 53 R HA -0.133 4.208 4.340 0.002 0.000 0.242 53 R C 0.871 177.105 176.300 -0.111 0.000 1.137 53 R CA 1.535 57.548 56.100 -0.145 0.000 0.944 53 R CB -0.295 29.868 30.300 -0.228 0.000 0.857 53 R HN 0.399 nan 8.270 nan 0.000 0.435 54 S N 0.857 116.485 115.700 -0.121 0.000 2.562 54 S HA 0.215 4.686 4.470 0.002 0.000 0.275 54 S C -1.699 172.867 174.600 -0.056 0.000 1.281 54 S CA -1.386 56.766 58.200 -0.079 0.000 1.045 54 S CB 1.665 64.821 63.200 -0.075 0.000 0.962 54 S HN 0.154 nan 8.310 nan 0.000 0.503 55 P HA -0.074 nan 4.420 nan 0.000 0.229 55 P C 0.789 178.074 177.300 -0.025 0.000 1.160 55 P CA 0.820 63.902 63.100 -0.029 0.000 0.777 55 P CB 0.144 31.830 31.700 -0.023 0.000 0.814 56 E N 0.704 120.887 120.200 -0.028 0.000 2.031 56 E HA -0.178 4.173 4.350 0.002 0.000 0.193 56 E C 1.918 178.505 176.600 -0.022 0.000 0.994 56 E CA 1.172 57.558 56.400 -0.023 0.000 0.800 56 E CB -0.798 28.889 29.700 -0.022 0.000 0.752 56 E HN 0.435 nan 8.360 nan 0.000 0.447 57 N N 1.004 119.685 118.700 -0.031 0.000 2.104 57 N HA -0.157 4.584 4.740 0.002 0.000 0.190 57 N C 1.982 177.481 175.510 -0.019 0.000 1.024 57 N CA 0.837 53.871 53.050 -0.027 0.000 0.853 57 N CB -0.162 38.298 38.487 -0.045 0.000 1.008 57 N HN 0.124 nan 8.380 nan 0.000 0.424 58 A N 1.675 124.481 122.820 -0.023 0.000 1.883 58 A HA -0.176 4.145 4.320 0.002 0.000 0.217 58 A C 2.112 179.690 177.584 -0.010 0.000 1.186 58 A CA 1.184 53.212 52.037 -0.015 0.000 0.624 58 A CB -0.583 18.407 19.000 -0.016 0.000 0.822 58 A HN 0.198 nan 8.150 nan 0.000 0.444 59 R N -0.603 119.890 120.500 -0.011 0.000 2.117 59 R HA -0.143 4.198 4.340 0.002 0.000 0.243 59 R C 2.329 178.626 176.300 -0.006 0.000 1.143 59 R CA 1.780 57.875 56.100 -0.008 0.000 0.968 59 R CB -0.199 30.096 30.300 -0.009 0.000 0.863 59 R HN 0.533 nan 8.270 nan 0.000 0.444 60 R N -0.340 120.157 120.500 -0.005 0.000 2.193 60 R HA -0.030 4.311 4.340 0.002 0.000 0.213 60 R C 2.001 178.301 176.300 0.000 0.000 1.055 60 R CA 0.326 56.425 56.100 -0.002 0.000 0.995 60 R CB -0.017 30.282 30.300 -0.001 0.000 0.893 60 R HN 0.117 nan 8.270 nan 0.000 0.459 61 L N 0.561 121.784 121.223 0.000 0.000 2.056 61 L HA -0.103 4.238 4.340 0.002 0.000 0.207 61 L C 2.281 179.152 176.870 0.001 0.000 1.078 61 L CA 1.694 56.535 54.840 0.002 0.000 0.749 61 L CB -0.730 41.331 42.059 0.004 0.000 0.901 61 L HN 0.208 nan 8.230 nan 0.000 0.433 62 M N -0.776 118.824 119.600 -0.001 0.000 2.123 62 M HA -0.114 4.367 4.480 0.002 0.000 0.263 62 M C 0.177 176.476 176.300 -0.002 0.000 1.069 62 M CA 1.470 56.769 55.300 -0.002 0.000 1.133 62 M CB 0.201 32.800 32.600 -0.003 0.000 1.356 62 M HN 0.101 nan 8.290 nan 0.000 0.415 63 E N 0.395 120.594 120.200 -0.002 0.000 2.373 63 E HA 0.279 4.630 4.350 0.002 0.000 0.233 63 E C -0.097 176.503 176.600 -0.001 0.000 1.035 63 E CA -0.334 56.065 56.400 -0.002 0.000 0.930 63 E CB 0.757 30.455 29.700 -0.002 0.000 1.278 63 E HN 0.429 nan 8.360 nan 0.000 0.452 64 A N 1.897 124.716 122.820 -0.000 0.000 2.308 64 A HA 0.153 4.474 4.320 0.002 0.000 0.217 64 A C 0.904 178.488 177.584 0.001 0.000 1.216 64 A CA -0.034 52.004 52.037 0.001 0.000 0.864 64 A CB 0.472 19.473 19.000 0.002 0.000 0.902 64 A HN 0.288 nan 8.150 nan 0.000 0.499 65 V N 0.000 119.914 119.914 0.000 0.000 0.000 65 V HA 0.000 4.121 4.120 0.002 0.000 0.000 65 V CA 0.000 62.300 62.300 0.000 0.000 0.000 65 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 65 V HN 0.000 nan 8.190 nan 0.000 0.000