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 1isu_1_B DATA FIRST_RESID 1 DATA SEQUENCE GTNAAMRKAF NYQDTAKNGK KCSGCAQFVP GASPTAAGGC KVIPGDNQIA DATA SEQUENCE PGGYCDAFIV KK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.884 174.900 -0.027 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 2 T N -1.297 113.238 114.554 -0.032 0.000 2.940 2 T HA 0.657 5.008 4.350 0.001 0.000 0.288 2 T C -0.518 174.151 174.700 -0.051 0.000 1.045 2 T CA -0.959 61.109 62.100 -0.052 0.000 1.018 2 T CB 2.324 71.159 68.868 -0.056 0.000 1.151 2 T HN 0.528 nan 8.240 nan 0.000 0.529 3 N N 0.303 118.962 118.700 -0.068 0.000 2.936 3 N HA 0.387 5.128 4.740 0.001 0.000 0.243 3 N C 1.135 176.603 175.510 -0.070 0.000 1.149 3 N CA -0.208 52.805 53.050 -0.061 0.000 0.914 3 N CB 0.812 39.264 38.487 -0.058 0.000 1.179 3 N HN 0.792 nan 8.380 nan 0.000 0.502 4 A N 3.040 125.828 122.820 -0.053 0.000 1.892 4 A HA -0.161 4.160 4.320 0.001 0.000 0.218 4 A C 2.163 179.712 177.584 -0.060 0.000 1.188 4 A CA 2.107 54.117 52.037 -0.045 0.000 0.631 4 A CB -0.811 18.172 19.000 -0.027 0.000 0.822 4 A HN 0.638 nan 8.150 nan 0.000 0.447 5 A N -0.748 122.030 122.820 -0.071 0.000 1.873 5 A HA -0.199 4.122 4.320 0.001 0.000 0.218 5 A C 2.225 179.710 177.584 -0.164 0.000 1.193 5 A CA 2.287 54.266 52.037 -0.096 0.000 0.629 5 A CB -0.535 18.414 19.000 -0.086 0.000 0.826 5 A HN 0.475 nan 8.150 nan 0.000 0.447 6 M N -0.934 118.552 119.600 -0.189 0.000 2.132 6 M HA -0.080 4.401 4.480 0.001 0.000 0.263 6 M C 2.206 178.324 176.300 -0.302 0.000 1.065 6 M CA 1.425 56.524 55.300 -0.335 0.000 1.122 6 M CB -1.219 31.247 32.600 -0.224 0.000 1.365 6 M HN 0.406 nan 8.290 nan 0.000 0.411 7 R N 0.220 120.649 120.500 -0.119 0.000 2.081 7 R HA -0.136 4.205 4.340 0.001 0.000 0.235 7 R C 2.362 178.682 176.300 0.034 0.000 1.131 7 R CA 1.324 57.425 56.100 0.002 0.000 0.960 7 R CB -0.268 30.022 30.300 -0.017 0.000 0.856 7 R HN 0.357 nan 8.270 nan 0.000 0.436 8 K N 0.382 120.763 120.400 -0.032 0.000 2.097 8 K HA -0.071 4.250 4.320 0.001 0.000 0.205 8 K C 2.022 178.590 176.600 -0.054 0.000 1.050 8 K CA 1.159 57.438 56.287 -0.014 0.000 0.938 8 K CB -0.029 32.458 32.500 -0.022 0.000 0.718 8 K HN 0.146 nan 8.250 nan 0.000 0.442 9 A N 0.492 123.195 122.820 -0.195 0.000 1.940 9 A HA -0.129 4.192 4.320 0.001 0.000 0.219 9 A C 1.363 178.866 177.584 -0.136 0.000 1.176 9 A CA 1.264 53.138 52.037 -0.272 0.000 0.631 9 A CB -0.459 18.204 19.000 -0.562 0.000 0.814 9 A HN 0.332 nan 8.150 nan 0.000 0.446 10 F N -0.121 119.855 119.950 0.045 0.000 2.660 10 F HA 0.234 4.762 4.527 0.001 0.000 0.302 10 F C 0.622 176.458 175.800 0.059 0.000 1.103 10 F CA -0.914 57.112 58.000 0.043 0.000 1.340 10 F CB -0.810 38.212 39.000 0.036 0.000 1.048 10 F HN 0.226 nan 8.300 nan 0.000 0.551 11 N N 0.463 119.284 118.700 0.202 0.000 2.716 11 N HA -0.319 4.422 4.740 0.001 0.000 0.250 11 N C -0.094 175.526 175.510 0.183 0.000 1.033 11 N CA 0.436 53.582 53.050 0.160 0.000 0.727 11 N CB -1.800 36.766 38.487 0.132 0.000 0.950 11 N HN 0.484 nan 8.380 nan 0.000 0.541 12 Y N 1.764 122.126 120.300 0.104 0.000 2.702 12 Y HA -0.009 4.541 4.550 0.001 0.000 0.336 12 Y C 0.954 176.907 175.900 0.089 0.000 1.235 12 Y CA 0.428 58.583 58.100 0.092 0.000 1.492 12 Y CB 0.588 39.101 38.460 0.089 0.000 1.308 12 Y HN 0.279 nan 8.280 nan 0.000 0.589 13 Q N 3.357 122.736 119.800 -0.701 0.000 2.421 13 Q HA 0.313 4.654 4.340 0.001 0.000 0.280 13 Q C -0.911 174.627 176.000 -0.769 0.000 1.085 13 Q CA -1.009 54.505 55.803 -0.481 0.000 0.807 13 Q CB 1.795 30.430 28.738 -0.171 0.000 1.405 13 Q HN 0.602 nan 8.270 nan 0.000 0.419 14 D N 1.386 121.573 120.400 -0.355 0.000 2.363 14 D HA -0.004 4.637 4.640 0.001 0.000 0.220 14 D C 0.105 176.329 176.300 -0.126 0.000 0.994 14 D CA 1.001 54.897 54.000 -0.173 0.000 0.890 14 D CB 0.469 41.270 40.800 0.001 0.000 0.906 14 D HN 0.718 nan 8.370 nan 0.000 0.530 15 T N -2.247 112.219 114.554 -0.147 0.000 2.940 15 T HA 0.702 5.052 4.350 0.001 0.000 0.288 15 T C 0.135 174.755 174.700 -0.135 0.000 1.033 15 T CA -1.027 61.006 62.100 -0.113 0.000 1.033 15 T CB 2.511 71.322 68.868 -0.095 0.000 1.079 15 T HN -0.037 nan 8.240 nan 0.000 0.496 16 A N 1.426 124.163 122.820 -0.138 0.000 2.406 16 A HA 0.488 4.808 4.320 0.001 0.000 0.243 16 A C 0.322 177.721 177.584 -0.309 0.000 1.082 16 A CA -0.508 51.412 52.037 -0.195 0.000 0.786 16 A CB 0.107 19.003 19.000 -0.173 0.000 1.029 16 A HN 0.849 nan 8.150 nan 0.000 0.495 17 K N 1.768 121.834 120.400 -0.557 0.000 2.464 17 K HA 0.150 4.470 4.320 0.001 0.000 0.252 17 K C -0.629 175.659 176.600 -0.520 0.000 1.000 17 K CA -0.501 55.385 56.287 -0.670 0.000 0.951 17 K CB 0.157 31.934 32.500 -1.205 0.000 1.183 17 K HN 0.793 nan 8.250 nan 0.000 0.445 18 N N 2.923 121.432 118.700 -0.318 0.000 2.699 18 N HA -0.242 4.498 4.740 0.001 0.000 0.256 18 N C 0.563 175.948 175.510 -0.209 0.000 0.993 18 N CA 1.346 54.262 53.050 -0.224 0.000 0.759 18 N CB -0.964 37.415 38.487 -0.180 0.000 0.906 18 N HN 1.114 nan 8.380 nan 0.000 0.541 19 G N -1.147 107.533 108.800 -0.199 0.000 2.225 19 G HA2 -0.350 3.611 3.960 0.001 0.000 0.254 19 G HA3 -0.350 3.611 3.960 0.001 0.000 0.254 19 G C 0.017 174.797 174.900 -0.199 0.000 0.988 19 G CA 0.638 45.645 45.100 -0.154 0.000 0.625 19 G HN 0.506 nan 8.290 nan 0.000 0.527 20 K N 1.511 121.693 120.400 -0.364 0.000 2.276 20 K HA 0.518 4.839 4.320 0.001 0.000 0.285 20 K C 0.359 176.713 176.600 -0.411 0.000 1.062 20 K CA 0.008 55.937 56.287 -0.595 0.000 0.918 20 K CB 0.832 32.730 32.500 -1.004 0.000 1.055 20 K HN 0.587 nan 8.250 nan 0.000 0.477 21 K N 0.858 121.112 120.400 -0.244 0.000 2.556 21 K HA 0.248 4.568 4.320 0.001 0.000 0.274 21 K C 0.201 176.832 176.600 0.052 0.000 0.966 21 K CA -0.892 55.355 56.287 -0.067 0.000 0.865 21 K CB 0.789 33.233 32.500 -0.093 0.000 1.444 21 K HN 0.453 nan 8.250 nan 0.000 0.433 22 C N 0.853 120.126 119.300 -0.046 0.000 2.391 22 C HA -0.208 4.253 4.460 0.001 0.000 0.276 22 C C 2.841 177.558 174.990 -0.456 0.000 1.217 22 C CA 1.881 60.775 59.018 -0.208 0.000 1.766 22 C CB -1.364 26.131 27.740 -0.407 0.000 2.046 22 C HN 0.973 nan 8.230 nan 0.000 0.475 23 S N 0.681 116.069 115.700 -0.520 0.000 2.469 23 S HA -0.005 4.466 4.470 0.001 0.000 0.238 23 S C 1.530 176.123 174.600 -0.011 0.000 0.998 23 S CA 1.555 59.558 58.200 -0.328 0.000 0.957 23 S CB -0.487 62.607 63.200 -0.177 0.000 0.764 23 S HN 0.695 nan 8.310 nan 0.000 0.514 24 G N -0.294 108.556 108.800 0.083 0.000 3.453 24 G HA2 0.290 4.251 3.960 0.001 0.000 0.263 24 G HA3 0.290 4.251 3.960 0.001 0.000 0.263 24 G C 0.029 175.043 174.900 0.190 0.000 1.060 24 G CA -0.052 45.146 45.100 0.164 0.000 0.793 24 G HN 0.558 nan 8.290 nan 0.000 0.532 25 C N 0.972 120.380 119.300 0.180 0.000 2.365 25 C HA 0.689 5.149 4.460 0.001 0.000 0.351 25 C C 2.063 177.042 174.990 -0.019 0.000 1.240 25 C CA 0.079 59.078 59.018 -0.032 0.000 2.062 25 C CB 0.909 28.741 27.740 0.152 0.000 2.387 25 C HN 0.442 nan 8.230 nan 0.000 0.537 26 A N 3.073 125.808 122.820 -0.143 0.000 2.070 26 A HA -0.105 4.216 4.320 0.001 0.000 0.220 26 A C 1.870 179.446 177.584 -0.013 0.000 1.159 26 A CA 1.536 53.531 52.037 -0.070 0.000 0.656 26 A CB -0.298 18.632 19.000 -0.117 0.000 0.800 26 A HN 0.941 nan 8.150 nan 0.000 0.453 27 Q N -1.845 117.956 119.800 0.002 0.000 2.424 27 Q HA 0.253 4.594 4.340 0.001 0.000 0.204 27 Q C 0.143 176.218 176.000 0.125 0.000 0.933 27 Q CA -0.164 55.661 55.803 0.036 0.000 0.929 27 Q CB -0.113 28.627 28.738 0.004 0.000 1.037 27 Q HN 0.603 nan 8.270 nan 0.000 0.511 28 F N 0.485 120.438 119.950 0.005 0.000 2.518 28 F HA 0.158 4.685 4.527 0.001 0.000 0.359 28 F C -0.220 175.590 175.800 0.017 0.000 1.118 28 F CA -0.603 57.414 58.000 0.029 0.000 1.287 28 F CB 0.631 39.665 39.000 0.057 0.000 1.132 28 F HN -0.301 nan 8.300 nan 0.000 0.587 29 V N 7.864 127.386 119.914 -0.654 0.000 2.289 29 V HA 0.265 4.386 4.120 0.001 0.000 0.272 29 V C -2.176 173.349 176.094 -0.949 0.000 1.026 29 V CA -1.810 60.166 62.300 -0.539 0.000 0.807 29 V CB 0.720 32.364 31.823 -0.299 0.000 1.044 29 V HN 0.632 nan 8.190 nan 0.000 0.443 30 P HA 0.170 nan 4.420 nan 0.000 0.268 30 P C 0.642 177.773 177.300 -0.281 0.000 1.208 30 P CA 0.493 63.225 63.100 -0.613 0.000 0.777 30 P CB 0.728 32.366 31.700 -0.102 0.000 0.875 31 G N 0.485 109.223 108.800 -0.102 0.000 2.508 31 G HA2 0.349 4.310 3.960 0.001 0.000 0.278 31 G HA3 0.349 4.310 3.960 0.001 0.000 0.278 31 G C 1.055 175.950 174.900 -0.009 0.000 1.389 31 G CA -0.011 45.066 45.100 -0.039 0.000 1.050 31 G HN 0.459 nan 8.290 nan 0.000 0.522 32 A N -1.175 121.646 122.820 0.002 0.000 2.125 32 A HA 0.329 4.650 4.320 0.001 0.000 0.219 32 A C 1.441 179.038 177.584 0.021 0.000 1.156 32 A CA 1.852 53.893 52.037 0.007 0.000 0.671 32 A CB -0.614 18.389 19.000 0.006 0.000 0.794 32 A HN 1.686 nan 8.150 nan 0.000 0.459 33 S N -3.970 111.752 115.700 0.037 0.000 2.625 33 S HA 0.547 5.018 4.470 0.001 0.000 0.271 33 S C -2.593 172.049 174.600 0.070 0.000 1.161 33 S CA -0.671 57.556 58.200 0.046 0.000 0.820 33 S CB 1.052 64.274 63.200 0.037 0.000 1.137 33 S HN -0.093 nan 8.310 nan 0.000 0.470 34 P HA -0.071 nan 4.420 nan 0.000 0.216 34 P C 1.384 178.739 177.300 0.091 0.000 1.150 34 P CA 2.245 65.395 63.100 0.084 0.000 0.843 34 P CB -0.424 31.313 31.700 0.061 0.000 0.787 35 T N -4.568 110.029 114.554 0.073 0.000 3.086 35 T HA 0.469 4.820 4.350 0.001 0.000 0.250 35 T C 0.854 175.605 174.700 0.085 0.000 1.074 35 T CA -0.191 61.951 62.100 0.070 0.000 0.988 35 T CB -0.522 68.374 68.868 0.047 0.000 0.988 35 T HN 0.068 nan 8.240 nan 0.000 0.530 36 A N 1.410 124.286 122.820 0.092 0.000 2.445 36 A HA 0.725 5.045 4.320 0.001 0.000 0.242 36 A C 0.844 178.512 177.584 0.138 0.000 1.075 36 A CA -0.281 51.810 52.037 0.090 0.000 0.777 36 A CB -0.284 18.756 19.000 0.067 0.000 1.013 36 A HN 0.790 nan 8.150 nan 0.000 0.493 37 A N 1.369 124.260 122.820 0.118 0.000 2.445 37 A HA 0.579 4.900 4.320 0.001 0.000 0.242 37 A C 0.831 178.492 177.584 0.127 0.000 1.075 37 A CA 0.450 52.577 52.037 0.150 0.000 0.777 37 A CB -0.041 19.019 19.000 0.100 0.000 1.013 37 A HN 1.741 nan 8.150 nan 0.000 0.493 38 G N -0.112 108.790 108.800 0.170 0.000 3.262 38 G HA2 0.682 4.643 3.960 0.001 0.000 0.229 38 G HA3 0.682 4.643 3.960 0.001 0.000 0.229 38 G C 0.041 174.913 174.900 -0.048 0.000 1.280 38 G CA -0.145 44.922 45.100 -0.054 0.000 0.951 38 G HN 1.277 nan 8.290 nan 0.000 0.589 39 G N -2.262 106.422 108.800 -0.194 0.000 2.932 39 G HA2 0.506 4.466 3.960 0.001 0.000 0.283 39 G HA3 0.506 4.466 3.960 0.001 0.000 0.283 39 G C -1.403 173.465 174.900 -0.053 0.000 1.336 39 G CA -0.326 44.717 45.100 -0.095 0.000 1.056 39 G HN 1.276 nan 8.290 nan 0.000 0.522 40 C N -0.328 118.973 119.300 0.002 0.000 2.642 40 C HA 0.544 5.005 4.460 0.001 0.000 0.344 40 C C 1.355 176.363 174.990 0.031 0.000 1.110 40 C CA -0.763 58.292 59.018 0.062 0.000 1.298 40 C CB 0.697 28.509 27.740 0.120 0.000 1.827 40 C HN 0.891 nan 8.230 nan 0.000 0.467 41 K N 2.537 122.950 120.400 0.021 0.000 2.211 41 K HA -0.127 4.194 4.320 0.001 0.000 0.204 41 K C 1.437 178.055 176.600 0.029 0.000 1.047 41 K CA 2.001 58.294 56.287 0.009 0.000 0.935 41 K CB 0.084 32.582 32.500 -0.003 0.000 0.728 41 K HN 0.816 nan 8.250 nan 0.000 0.452 42 V N -1.929 118.017 119.914 0.053 0.000 3.483 42 V HA 0.288 4.409 4.120 0.001 0.000 0.301 42 V C 0.398 176.620 176.094 0.213 0.000 1.389 42 V CA -0.153 62.214 62.300 0.111 0.000 1.101 42 V CB -0.140 31.714 31.823 0.052 0.000 0.971 42 V HN 0.046 nan 8.190 nan 0.000 0.434 43 I N 3.299 123.950 120.570 0.134 0.000 2.668 43 I HA 0.416 4.587 4.170 0.001 0.000 0.276 43 I C -2.629 173.507 176.117 0.032 0.000 1.139 43 I CA -1.748 59.611 61.300 0.098 0.000 1.133 43 I CB 1.816 39.863 38.000 0.079 0.000 1.327 43 I HN 0.116 nan 8.210 nan 0.000 0.520 44 P HA 0.137 nan 4.420 nan 0.000 0.271 44 P C 0.974 178.267 177.300 -0.012 0.000 1.216 44 P CA 0.571 63.673 63.100 0.004 0.000 0.776 44 P CB 0.904 32.607 31.700 0.005 0.000 0.881 45 G N 1.221 110.011 108.800 -0.016 0.000 2.155 45 G HA2 -0.211 3.750 3.960 0.001 0.000 0.257 45 G HA3 -0.211 3.750 3.960 0.001 0.000 0.257 45 G C -0.071 174.812 174.900 -0.028 0.000 0.983 45 G CA 0.011 45.099 45.100 -0.021 0.000 0.676 45 G HN 0.656 nan 8.290 nan 0.000 0.528 46 D N 0.528 120.909 120.400 -0.032 0.000 2.280 46 D HA 0.343 4.984 4.640 0.001 0.000 0.236 46 D C 1.033 177.312 176.300 -0.036 0.000 1.082 46 D CA -0.164 53.809 54.000 -0.045 0.000 0.834 46 D CB 0.136 40.894 40.800 -0.070 0.000 1.100 46 D HN 0.537 nan 8.370 nan 0.000 0.486 47 N N 1.738 120.421 118.700 -0.029 0.000 2.351 47 N HA 0.069 4.810 4.740 0.001 0.000 0.254 47 N C 0.036 175.546 175.510 0.000 0.000 1.241 47 N CA -0.287 52.752 53.050 -0.018 0.000 0.883 47 N CB 0.631 39.107 38.487 -0.018 0.000 1.202 47 N HN 0.202 nan 8.380 nan 0.000 0.512 48 Q N 0.786 120.582 119.800 -0.006 0.000 2.135 48 Q HA 0.285 4.626 4.340 0.001 0.000 0.231 48 Q C -0.454 175.568 176.000 0.037 0.000 0.817 48 Q CA -0.460 55.353 55.803 0.016 0.000 1.073 48 Q CB 0.892 29.630 28.738 0.000 0.000 1.176 48 Q HN 0.416 nan 8.270 nan 0.000 0.478 49 I N 1.904 122.515 120.570 0.067 0.000 2.505 49 I HA 0.116 4.287 4.170 0.001 0.000 0.287 49 I C 0.667 176.969 176.117 0.308 0.000 1.104 49 I CA -0.010 61.389 61.300 0.166 0.000 1.387 49 I CB -0.027 38.121 38.000 0.246 0.000 1.404 49 I HN 0.080 nan 8.210 nan 0.000 0.528 50 A N 10.083 133.088 122.820 0.308 0.000 2.450 50 A HA 0.395 4.716 4.320 0.001 0.000 0.255 50 A C -1.144 176.490 177.584 0.084 0.000 1.096 50 A CA -1.043 51.119 52.037 0.209 0.000 0.778 50 A CB -0.085 19.026 19.000 0.185 0.000 1.031 50 A HN 0.565 nan 8.150 nan 0.000 0.494 51 P HA -0.105 nan 4.420 nan 0.000 0.221 51 P C 1.103 178.268 177.300 -0.225 0.000 1.145 51 P CA 1.873 64.818 63.100 -0.258 0.000 0.795 51 P CB 0.144 31.812 31.700 -0.053 0.000 0.775 52 G N -1.056 107.691 108.800 -0.087 0.000 3.434 52 G HA2 0.325 4.285 3.960 0.001 0.000 0.258 52 G HA3 0.325 4.285 3.960 0.001 0.000 0.258 52 G C 0.740 175.598 174.900 -0.070 0.000 1.128 52 G CA 0.109 45.164 45.100 -0.075 0.000 0.792 52 G HN 0.386 nan 8.290 nan 0.000 0.539 53 G N -0.656 108.114 108.800 -0.050 0.000 2.525 53 G HA2 0.505 4.466 3.960 0.001 0.000 0.287 53 G HA3 0.505 4.466 3.960 0.001 0.000 0.287 53 G C -1.222 173.647 174.900 -0.051 0.000 1.350 53 G CA -0.763 44.273 45.100 -0.106 0.000 1.039 53 G HN 0.285 nan 8.290 nan 0.000 0.513 54 Y N -1.787 118.320 120.300 -0.321 0.000 2.620 54 Y HA 0.433 4.983 4.550 0.001 0.000 0.331 54 Y C -0.473 175.354 175.900 -0.122 0.000 1.173 54 Y CA -1.217 56.769 58.100 -0.190 0.000 1.076 54 Y CB 1.067 39.373 38.460 -0.258 0.000 1.336 54 Y HN 1.100 nan 8.280 nan 0.000 0.459 55 C N 2.345 121.096 119.300 -0.915 0.000 3.318 55 C HA 0.489 4.950 4.460 0.001 0.000 0.322 55 C C 0.331 174.893 174.990 -0.713 0.000 1.398 55 C CA -0.422 58.323 59.018 -0.455 0.000 1.339 55 C CB 1.435 29.222 27.740 0.077 0.000 1.668 55 C HN 0.914 nan 8.230 nan 0.000 0.462 56 D N 0.861 121.138 120.400 -0.205 0.000 2.263 56 D HA 0.003 4.644 4.640 0.001 0.000 0.208 56 D C 1.959 178.149 176.300 -0.184 0.000 0.971 56 D CA 1.841 55.780 54.000 -0.101 0.000 0.867 56 D CB -0.189 40.658 40.800 0.079 0.000 0.929 56 D HN 0.826 nan 8.370 nan 0.000 0.492 57 A N 0.258 122.863 122.820 -0.359 0.000 2.238 57 A HA 0.027 4.348 4.320 0.001 0.000 0.208 57 A C 0.723 178.175 177.584 -0.219 0.000 1.177 57 A CA -0.464 51.318 52.037 -0.425 0.000 0.804 57 A CB -0.745 17.737 19.000 -0.863 0.000 0.823 57 A HN 0.153 nan 8.150 nan 0.000 0.482 58 F N 1.083 120.840 119.950 -0.320 0.000 2.642 58 F HA 0.244 4.772 4.527 0.001 0.000 0.371 58 F C -0.235 175.514 175.800 -0.085 0.000 1.120 58 F CA 0.356 58.239 58.000 -0.195 0.000 1.331 58 F CB 0.351 39.228 39.000 -0.205 0.000 1.044 58 F HN 0.048 nan 8.300 nan 0.000 0.594 59 I N 6.920 126.946 120.570 -0.908 0.000 2.586 59 I HA 0.115 4.286 4.170 0.001 0.000 0.288 59 I C -0.811 174.725 176.117 -0.968 0.000 1.147 59 I CA -0.816 60.063 61.300 -0.701 0.000 1.047 59 I CB 1.327 39.124 38.000 -0.339 0.000 1.244 59 I HN 0.263 nan 8.210 nan 0.000 0.429 60 V N 6.746 126.201 119.914 -0.766 0.000 2.584 60 V HA -0.080 4.041 4.120 0.001 0.000 0.303 60 V C 0.862 176.804 176.094 -0.253 0.000 1.035 60 V CA 0.044 62.081 62.300 -0.439 0.000 1.172 60 V CB -0.027 31.736 31.823 -0.099 0.000 0.896 60 V HN 0.812 nan 8.190 nan 0.000 0.486 61 K N 5.326 125.630 120.400 -0.160 0.000 2.126 61 K HA 0.474 4.795 4.320 0.001 0.000 0.257 61 K C -0.011 176.565 176.600 -0.040 0.000 1.007 61 K CA -0.880 55.356 56.287 -0.085 0.000 0.928 61 K CB 0.954 33.431 32.500 -0.039 0.000 1.013 61 K HN 0.645 nan 8.250 nan 0.000 0.473 62 K N 0.000 120.382 120.400 -0.031 0.000 0.000 62 K HA 0.000 4.321 4.320 0.001 0.000 0.000 62 K CA 0.000 56.278 56.287 -0.015 0.000 0.000 62 K CB 0.000 32.490 32.500 -0.017 0.000 0.000 62 K HN 0.000 nan 8.250 nan 0.000 0.000