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 3hqb_1_B DATA FIRST_RESID 2 DATA SEQUENCE LQKKIEEIAA KYKHSVVKKc cYDGACVNND ETcEQRAARI SLGPRcIKAF DATA SEQUENCE TEccVVASQL RA 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.868 176.870 -0.003 0.000 1.165 2 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 2 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 3 Q N 1.456 121.255 119.800 -0.002 0.000 2.631 3 Q HA -0.042 4.314 4.340 0.027 0.000 0.220 3 Q C 1.045 177.044 176.000 -0.001 0.000 0.978 3 Q CA 1.481 57.282 55.803 -0.002 0.000 0.961 3 Q CB -0.042 28.695 28.738 -0.001 0.000 0.988 3 Q HN 0.646 nan 8.270 nan 0.000 0.567 4 K N -1.984 118.415 120.400 -0.001 0.000 2.625 4 K HA 0.159 4.495 4.320 0.027 0.000 0.202 4 K C 1.330 177.929 176.600 -0.000 0.000 1.412 4 K CA -0.350 55.937 56.287 -0.000 0.000 0.989 4 K CB -0.162 32.337 32.500 -0.001 0.000 1.682 4 K HN -0.154 nan 8.250 nan 0.000 0.496 5 K N 0.959 121.358 120.400 -0.002 0.000 2.281 5 K HA -0.002 4.334 4.320 0.027 0.000 0.203 5 K C 1.886 178.485 176.600 -0.001 0.000 1.046 5 K CA 0.895 57.181 56.287 -0.002 0.000 0.938 5 K CB -0.008 32.490 32.500 -0.003 0.000 0.737 5 K HN 0.148 nan 8.250 nan 0.000 0.458 6 I N 0.891 121.460 120.570 -0.002 0.000 2.500 6 I HA -0.144 4.042 4.170 0.027 0.000 0.252 6 I C 1.825 177.943 176.117 0.002 0.000 1.142 6 I CA 1.161 62.459 61.300 -0.003 0.000 1.451 6 I CB -0.872 37.124 38.000 -0.007 0.000 1.093 6 I HN 0.184 nan 8.210 nan 0.000 0.430 7 E N 1.134 121.337 120.200 0.004 0.000 2.077 7 E HA -0.211 4.155 4.350 0.027 0.000 0.193 7 E C 1.867 178.476 176.600 0.015 0.000 0.989 7 E CA 1.080 57.486 56.400 0.011 0.000 0.800 7 E CB -0.098 29.608 29.700 0.009 0.000 0.746 7 E HN 0.557 nan 8.360 nan 0.000 0.452 8 E N 0.508 120.713 120.200 0.007 0.000 2.265 8 E HA -0.165 4.201 4.350 0.027 0.000 0.196 8 E C 2.024 178.632 176.600 0.013 0.000 0.996 8 E CA 0.596 56.997 56.400 0.003 0.000 0.832 8 E CB -0.068 29.628 29.700 -0.006 0.000 0.756 8 E HN 0.340 nan 8.360 nan 0.000 0.491 9 I N 1.004 121.585 120.570 0.018 0.000 2.162 9 I HA -0.202 3.985 4.170 0.027 0.000 0.238 9 I C 2.615 178.767 176.117 0.060 0.000 1.076 9 I CA 0.802 62.119 61.300 0.029 0.000 1.353 9 I CB -0.359 37.648 38.000 0.013 0.000 1.063 9 I HN 0.060 nan 8.210 nan 0.000 0.408 10 A N 0.949 123.799 122.820 0.050 0.000 1.892 10 A HA -0.230 4.106 4.320 0.027 0.000 0.218 10 A C 2.470 180.149 177.584 0.158 0.000 1.188 10 A CA 2.130 54.218 52.037 0.085 0.000 0.631 10 A CB -0.961 18.066 19.000 0.045 0.000 0.822 10 A HN 0.459 nan 8.150 nan 0.000 0.447 11 A N -0.825 122.056 122.820 0.102 0.000 2.067 11 A HA -0.086 4.250 4.320 0.027 0.000 0.219 11 A C 2.011 179.662 177.584 0.112 0.000 1.158 11 A CA 1.628 53.728 52.037 0.104 0.000 0.661 11 A CB -0.278 18.752 19.000 0.051 0.000 0.801 11 A HN 0.382 nan 8.150 nan 0.000 0.452 12 K N -0.743 119.714 120.400 0.095 0.000 1.985 12 K HA -0.182 4.154 4.320 0.027 0.000 0.210 12 K C 1.871 178.572 176.600 0.168 0.000 1.047 12 K CA 1.914 58.260 56.287 0.098 0.000 0.932 12 K CB -1.025 31.523 32.500 0.080 0.000 0.716 12 K HN 0.696 nan 8.250 nan 0.000 0.439 13 Y N 2.396 122.730 120.300 0.056 0.000 2.097 13 Y HA -0.253 4.315 4.550 0.030 0.000 0.282 13 Y C 2.016 177.953 175.900 0.062 0.000 1.152 13 Y CA 1.815 59.946 58.100 0.051 0.000 1.136 13 Y CB -0.084 38.396 38.460 0.033 0.000 0.975 13 Y HN -0.003 nan 8.280 nan 0.000 0.498 14 K N -0.540 119.917 120.400 0.095 0.000 1.970 14 K HA -0.327 4.009 4.320 0.027 0.000 0.225 14 K C 1.947 178.517 176.600 -0.051 0.000 1.045 14 K CA 1.872 58.136 56.287 -0.039 0.000 1.002 14 K CB -1.033 31.538 32.500 0.119 0.000 0.743 14 K HN 0.457 nan 8.250 nan 0.000 0.445 15 H N 0.675 119.723 119.070 -0.035 0.000 2.266 15 H HA -0.291 4.278 4.556 0.022 0.000 0.274 15 H C 2.148 177.443 175.328 -0.056 0.000 1.140 15 H CA 3.166 59.195 56.048 -0.031 0.000 1.186 15 H CB -0.453 29.307 29.762 -0.004 0.000 1.412 15 H HN 0.371 nan 8.280 nan 0.000 0.513 16 S N -1.078 114.642 115.700 0.033 0.000 2.436 16 S HA -0.055 4.431 4.470 0.027 0.000 0.228 16 S C 2.332 176.860 174.600 -0.119 0.000 1.014 16 S CA 0.839 59.017 58.200 -0.036 0.000 0.950 16 S CB -0.505 62.718 63.200 0.039 0.000 0.784 16 S HN 0.267 nan 8.310 nan 0.000 0.504 17 V N 1.893 121.681 119.914 -0.210 0.000 2.250 17 V HA -0.211 3.925 4.120 0.027 0.000 0.250 17 V C 2.655 178.666 176.094 -0.139 0.000 1.060 17 V CA 2.094 64.247 62.300 -0.245 0.000 1.030 17 V CB -0.862 30.690 31.823 -0.451 0.000 0.643 17 V HN 0.497 nan 8.190 nan 0.000 0.445 18 V N 0.045 119.874 119.914 -0.142 0.000 2.214 18 V HA -0.398 3.738 4.120 0.027 0.000 0.247 18 V C 2.437 178.480 176.094 -0.085 0.000 1.051 18 V CA 2.732 64.971 62.300 -0.103 0.000 1.003 18 V CB -0.820 30.918 31.823 -0.143 0.000 0.635 18 V HN 0.660 nan 8.190 nan 0.000 0.447 19 K N -0.502 119.817 120.400 -0.135 0.000 2.144 19 K HA -0.306 4.030 4.320 0.027 0.000 0.209 19 K C 2.224 178.815 176.600 -0.015 0.000 1.047 19 K CA 1.847 58.079 56.287 -0.092 0.000 0.927 19 K CB -0.115 32.311 32.500 -0.122 0.000 0.716 19 K HN 0.259 nan 8.250 nan 0.000 0.454 20 K N 0.636 121.025 120.400 -0.018 0.000 1.991 20 K HA -0.058 4.278 4.320 0.027 0.000 0.207 20 K C 2.250 178.904 176.600 0.090 0.000 1.045 20 K CA 1.300 57.602 56.287 0.026 0.000 0.937 20 K CB -0.920 31.578 32.500 -0.002 0.000 0.720 20 K HN 0.258 nan 8.250 nan 0.000 0.438 21 c N 0.849 119.497 118.600 0.079 0.000 2.403 21 c HA -0.176 4.410 4.570 0.027 0.000 0.282 21 c C 3.062 177.235 174.090 0.139 0.000 1.297 21 c CA 0.648 57.080 56.329 0.172 0.000 1.785 21 c CB -1.123 41.471 42.510 0.141 0.000 1.963 21 c HN 0.608 nan 8.230 nan 0.000 0.507 22 c N -0.879 117.745 118.600 0.039 0.000 2.489 22 c HA -0.109 4.477 4.570 0.027 0.000 0.279 22 c C 2.539 176.579 174.090 -0.083 0.000 1.266 22 c CA 1.322 57.618 56.329 -0.055 0.000 1.707 22 c CB -1.604 40.880 42.510 -0.042 0.000 2.059 22 c HN 0.678 nan 8.230 nan 0.000 0.481 23 Y N 2.283 122.527 120.300 -0.094 0.000 2.040 23 Y HA -0.243 4.306 4.550 -0.002 0.000 0.275 23 Y C 2.166 178.005 175.900 -0.101 0.000 1.171 23 Y CA 2.659 60.709 58.100 -0.084 0.000 1.123 23 Y CB -0.637 37.797 38.460 -0.044 0.000 0.963 23 Y HN 0.406 nan 8.280 nan 0.000 0.493 24 D N -0.498 120.017 120.400 0.190 0.000 2.123 24 D HA -0.175 4.481 4.640 0.027 0.000 0.196 24 D C 2.399 178.597 176.300 -0.169 0.000 0.992 24 D CA 1.534 55.617 54.000 0.138 0.000 0.833 24 D CB -1.143 39.839 40.800 0.304 0.000 0.954 24 D HN 0.561 nan 8.370 nan 0.000 0.455 25 G N 0.640 109.076 108.800 -0.606 0.000 2.469 25 G HA2 -0.206 3.770 3.960 0.027 0.000 0.220 25 G HA3 -0.206 3.770 3.960 0.027 0.000 0.220 25 G C 1.669 176.126 174.900 -0.739 0.000 1.136 25 G CA 1.379 45.527 45.100 -1.585 0.000 0.759 25 G HN 0.445 nan 8.290 nan 0.000 0.562 26 A N -0.345 122.190 122.820 -0.475 0.000 1.874 26 A HA 0.144 4.480 4.320 0.027 0.000 0.214 26 A C 1.517 178.916 177.584 -0.308 0.000 1.189 26 A CA 0.512 52.336 52.037 -0.354 0.000 0.615 26 A CB -0.803 17.997 19.000 -0.333 0.000 0.830 26 A HN 0.342 nan 8.150 nan 0.000 0.443 27 C N 1.765 120.849 119.300 -0.361 0.000 2.155 27 C HA 0.209 4.685 4.460 0.027 0.000 0.396 27 C C 1.012 175.921 174.990 -0.136 0.000 1.545 27 C CA -0.500 58.361 59.018 -0.263 0.000 1.442 27 C CB -1.957 25.666 27.740 -0.196 0.000 2.553 27 C HN 0.418 nan 8.230 nan 0.000 0.598 28 V N 5.185 125.036 119.914 -0.106 0.000 2.953 28 V HA 0.026 4.162 4.120 0.027 0.000 0.304 28 V C 0.413 176.490 176.094 -0.029 0.000 1.138 28 V CA 0.608 62.871 62.300 -0.063 0.000 1.266 28 V CB 0.172 31.967 31.823 -0.046 0.000 0.923 28 V HN 0.948 nan 8.190 nan 0.000 0.505 29 N N 2.286 120.976 118.700 -0.017 0.000 2.932 29 N HA 0.141 4.897 4.740 0.027 0.000 0.242 29 N C 0.047 175.558 175.510 0.002 0.000 1.351 29 N CA -0.304 52.748 53.050 0.004 0.000 0.785 29 N CB 0.507 39.010 38.487 0.026 0.000 1.501 29 N HN 0.597 nan 8.380 nan 0.000 0.584 30 N N 0.805 119.504 118.700 -0.001 0.000 2.521 30 N HA -0.000 4.756 4.740 0.027 0.000 0.188 30 N C -0.364 175.148 175.510 0.003 0.000 1.146 30 N CA 0.582 53.631 53.050 -0.002 0.000 0.893 30 N CB 0.475 38.960 38.487 -0.004 0.000 0.975 30 N HN 0.583 nan 8.380 nan 0.000 0.451 31 D N 0.072 120.476 120.400 0.008 0.000 2.366 31 D HA 0.093 4.749 4.640 0.027 0.000 0.205 31 D C 0.043 176.350 176.300 0.013 0.000 1.022 31 D CA 0.590 54.595 54.000 0.010 0.000 0.868 31 D CB 0.902 41.709 40.800 0.011 0.000 0.953 31 D HN 0.274 nan 8.370 nan 0.000 0.514 32 E N 0.633 120.844 120.200 0.018 0.000 2.314 32 E HA 0.222 4.588 4.350 0.027 0.000 0.272 32 E C -0.426 176.190 176.600 0.027 0.000 0.884 32 E CA -0.508 55.907 56.400 0.024 0.000 0.753 32 E CB 2.425 32.145 29.700 0.035 0.000 1.213 32 E HN -0.069 nan 8.360 nan 0.000 0.432 33 T N -1.871 112.699 114.554 0.026 0.000 2.868 33 T HA 0.074 4.440 4.350 0.027 0.000 0.292 33 T C 1.347 176.077 174.700 0.049 0.000 1.028 33 T CA -0.631 61.486 62.100 0.027 0.000 1.059 33 T CB 0.746 69.626 68.868 0.021 0.000 0.991 33 T HN 0.628 nan 8.240 nan 0.000 0.531 34 c N 1.164 119.793 118.600 0.049 0.000 2.393 34 c HA -0.086 4.500 4.570 0.027 0.000 0.276 34 c C 2.712 176.872 174.090 0.116 0.000 1.215 34 c CA 1.286 57.669 56.329 0.090 0.000 1.743 34 c CB -1.498 41.043 42.510 0.052 0.000 2.044 34 c HN 1.156 nan 8.230 nan 0.000 0.464 35 E N 0.314 120.555 120.200 0.068 0.000 2.086 35 E HA -0.333 4.033 4.350 0.027 0.000 0.205 35 E C 2.166 178.790 176.600 0.040 0.000 1.027 35 E CA 1.951 58.382 56.400 0.052 0.000 0.830 35 E CB -0.163 29.555 29.700 0.030 0.000 0.751 35 E HN 0.698 nan 8.360 nan 0.000 0.456 36 Q N -0.279 119.542 119.800 0.035 0.000 2.050 36 Q HA -0.179 4.177 4.340 0.027 0.000 0.202 36 Q C 2.336 178.340 176.000 0.007 0.000 0.980 36 Q CA 1.801 57.614 55.803 0.017 0.000 0.840 36 Q CB -0.160 28.589 28.738 0.018 0.000 0.898 36 Q HN 0.211 nan 8.270 nan 0.000 0.424 37 R N 0.642 121.164 120.500 0.037 0.000 2.083 37 R HA -0.108 4.248 4.340 0.027 0.000 0.237 37 R C 2.299 178.519 176.300 -0.133 0.000 1.137 37 R CA 1.366 57.474 56.100 0.014 0.000 0.951 37 R CB -0.542 29.852 30.300 0.157 0.000 0.851 37 R HN 0.225 nan 8.270 nan 0.000 0.434 38 A N 1.201 123.965 122.820 -0.094 0.000 2.067 38 A HA -0.005 4.331 4.320 0.027 0.000 0.219 38 A C 2.310 179.797 177.584 -0.161 0.000 1.158 38 A CA 1.349 53.238 52.037 -0.247 0.000 0.661 38 A CB -0.513 18.482 19.000 -0.009 0.000 0.801 38 A HN 0.398 nan 8.150 nan 0.000 0.452 39 A N 0.166 122.936 122.820 -0.084 0.000 2.019 39 A HA -0.134 4.202 4.320 0.027 0.000 0.219 39 A C 2.135 179.671 177.584 -0.080 0.000 1.164 39 A CA 1.364 53.363 52.037 -0.063 0.000 0.644 39 A CB -0.357 18.623 19.000 -0.033 0.000 0.805 39 A HN 0.577 nan 8.150 nan 0.000 0.449 40 R N -0.642 119.795 120.500 -0.105 0.000 2.275 40 R HA 0.244 4.600 4.340 0.027 0.000 0.199 40 R C -0.008 176.219 176.300 -0.122 0.000 0.989 40 R CA -0.051 55.992 56.100 -0.096 0.000 1.016 40 R CB -0.209 30.041 30.300 -0.084 0.000 0.918 40 R HN 0.449 nan 8.270 nan 0.000 0.473 41 I N 1.737 122.198 120.570 -0.181 0.000 2.752 41 I HA -0.088 4.098 4.170 0.027 0.000 0.287 41 I C 0.519 176.573 176.117 -0.105 0.000 1.188 41 I CA 0.628 61.818 61.300 -0.183 0.000 1.427 41 I CB 0.971 38.809 38.000 -0.270 0.000 1.365 41 I HN 0.112 nan 8.210 nan 0.000 0.585 42 S N 6.259 121.913 115.700 -0.077 0.000 2.740 42 S HA 0.388 4.874 4.470 0.027 0.000 0.244 42 S C 0.174 174.755 174.600 -0.032 0.000 1.101 42 S CA -0.623 57.549 58.200 -0.046 0.000 1.123 42 S CB -0.062 63.118 63.200 -0.033 0.000 1.012 42 S HN 0.566 nan 8.310 nan 0.000 0.491 43 L N 1.389 122.589 121.223 -0.038 0.000 2.959 43 L HA 0.446 4.802 4.340 0.027 0.000 0.259 43 L C 1.045 177.912 176.870 -0.005 0.000 1.185 43 L CA 0.044 54.874 54.840 -0.017 0.000 0.998 43 L CB -0.408 41.638 42.059 -0.021 0.000 1.337 43 L HN 0.700 nan 8.230 nan 0.000 0.555 44 G N 1.393 110.188 108.800 -0.009 0.000 2.825 44 G HA2 -0.214 3.762 3.960 0.027 0.000 0.684 44 G HA3 -0.214 3.762 3.960 0.027 0.000 0.684 44 G C -1.986 172.918 174.900 0.006 0.000 1.528 44 G CA -0.636 44.466 45.100 0.003 0.000 0.963 44 G HN 0.095 nan 8.290 nan 0.000 0.577 45 P HA -0.279 nan 4.420 nan 0.000 0.211 45 P C 2.113 179.423 177.300 0.017 0.000 1.038 45 P CA 2.095 65.203 63.100 0.014 0.000 0.988 45 P CB -0.145 31.566 31.700 0.017 0.000 0.758 46 R N -1.169 119.340 120.500 0.016 0.000 2.224 46 R HA -0.308 4.048 4.340 0.027 0.000 0.251 46 R C 2.505 178.811 176.300 0.009 0.000 1.123 46 R CA 2.523 58.628 56.100 0.008 0.000 0.944 46 R CB -1.476 28.824 30.300 0.000 0.000 0.910 46 R HN 0.336 nan 8.270 nan 0.000 0.440 47 c N 0.156 118.761 118.600 0.009 0.000 2.453 47 c HA -0.036 4.550 4.570 0.027 0.000 0.277 47 c C 2.592 176.724 174.090 0.069 0.000 1.262 47 c CA 0.571 56.918 56.329 0.030 0.000 1.718 47 c CB -0.977 41.540 42.510 0.011 0.000 2.031 47 c HN 0.522 nan 8.230 nan 0.000 0.480 48 I N 1.606 122.195 120.570 0.033 0.000 2.053 48 I HA -0.295 3.891 4.170 0.027 0.000 0.236 48 I C 2.671 178.846 176.117 0.098 0.000 1.038 48 I CA 2.399 63.719 61.300 0.033 0.000 1.304 48 I CB -0.684 37.316 38.000 0.000 0.000 1.023 48 I HN 0.445 nan 8.210 nan 0.000 0.395 49 K N 1.183 121.621 120.400 0.064 0.000 2.001 49 K HA -0.280 4.056 4.320 0.027 0.000 0.223 49 K C 2.240 178.885 176.600 0.075 0.000 1.055 49 K CA 1.890 58.213 56.287 0.061 0.000 0.965 49 K CB -0.816 31.704 32.500 0.033 0.000 0.730 49 K HN 0.391 nan 8.250 nan 0.000 0.449 50 A N 1.862 124.717 122.820 0.058 0.000 1.883 50 A HA -0.302 4.034 4.320 0.027 0.000 0.222 50 A C 2.118 179.743 177.584 0.069 0.000 1.339 50 A CA 2.334 54.396 52.037 0.042 0.000 0.692 50 A CB -1.310 17.710 19.000 0.034 0.000 0.845 50 A HN 0.458 nan 8.150 nan 0.000 0.467 51 F N 0.890 120.828 119.950 -0.020 0.000 2.043 51 F HA -0.258 4.288 4.527 0.031 0.000 0.297 51 F C 2.610 178.399 175.800 -0.019 0.000 1.118 51 F CA 2.823 60.814 58.000 -0.015 0.000 1.202 51 F CB -0.817 38.176 39.000 -0.010 0.000 0.965 51 F HN 0.287 nan 8.300 nan 0.000 0.482 52 T N 0.309 115.049 114.554 0.310 0.000 2.580 52 T HA -0.285 4.081 4.350 0.027 0.000 0.265 52 T C 1.654 176.358 174.700 0.007 0.000 1.063 52 T CA 2.079 64.285 62.100 0.177 0.000 1.170 52 T CB -0.611 68.347 68.868 0.150 0.000 0.863 52 T HN 0.403 nan 8.240 nan 0.000 0.418 53 E N 0.097 120.299 120.200 0.003 0.000 2.114 53 E HA -0.181 4.185 4.350 0.027 0.000 0.199 53 E C 2.534 179.094 176.600 -0.065 0.000 1.008 53 E CA 1.561 57.946 56.400 -0.025 0.000 0.810 53 E CB -0.432 29.257 29.700 -0.017 0.000 0.739 53 E HN 0.508 nan 8.360 nan 0.000 0.456 54 c N 0.181 118.716 118.600 -0.108 0.000 2.476 54 c HA -0.117 4.469 4.570 0.027 0.000 0.278 54 c C 2.987 176.966 174.090 -0.184 0.000 1.274 54 c CA 0.160 56.401 56.329 -0.147 0.000 1.713 54 c CB -0.960 41.442 42.510 -0.181 0.000 2.039 54 c HN 0.693 nan 8.230 nan 0.000 0.484 55 c N 0.958 119.400 118.600 -0.264 0.000 2.396 55 c HA -0.138 4.448 4.570 0.027 0.000 0.281 55 c C 2.790 176.805 174.090 -0.125 0.000 1.208 55 c CA 2.079 58.261 56.329 -0.244 0.000 1.754 55 c CB -1.287 41.052 42.510 -0.284 0.000 2.044 55 c HN 0.476 nan 8.230 nan 0.000 0.449 56 V N 0.887 120.754 119.914 -0.078 0.000 2.250 56 V HA -0.242 3.894 4.120 0.027 0.000 0.250 56 V C 2.512 178.576 176.094 -0.050 0.000 1.060 56 V CA 2.499 64.772 62.300 -0.044 0.000 1.030 56 V CB -0.949 30.862 31.823 -0.020 0.000 0.643 56 V HN 0.605 nan 8.190 nan 0.000 0.445 57 V N 0.109 119.989 119.914 -0.057 0.000 2.219 57 V HA -0.339 3.797 4.120 0.027 0.000 0.248 57 V C 2.727 178.786 176.094 -0.059 0.000 1.053 57 V CA 2.389 64.658 62.300 -0.052 0.000 1.009 57 V CB -1.441 30.350 31.823 -0.054 0.000 0.636 57 V HN 0.590 nan 8.190 nan 0.000 0.445 58 A N -0.172 122.600 122.820 -0.081 0.000 1.882 58 A HA -0.350 3.986 4.320 0.027 0.000 0.220 58 A C 2.442 179.985 177.584 -0.069 0.000 1.253 58 A CA 3.085 55.071 52.037 -0.085 0.000 0.664 58 A CB -1.291 17.637 19.000 -0.120 0.000 0.838 58 A HN 0.540 nan 8.150 nan 0.000 0.460 59 S N -0.335 115.325 115.700 -0.068 0.000 2.380 59 S HA -0.309 4.177 4.470 0.027 0.000 0.229 59 S C 2.090 176.667 174.600 -0.038 0.000 1.050 59 S CA 1.842 60.012 58.200 -0.050 0.000 1.100 59 S CB -0.569 62.606 63.200 -0.041 0.000 0.984 59 S HN 0.695 nan 8.310 nan 0.000 0.434 60 Q N 0.358 120.137 119.800 -0.035 0.000 2.152 60 Q HA -0.101 4.255 4.340 0.027 0.000 0.206 60 Q C 2.256 178.239 176.000 -0.027 0.000 0.985 60 Q CA 1.082 56.869 55.803 -0.027 0.000 0.863 60 Q CB -0.454 28.269 28.738 -0.025 0.000 0.904 60 Q HN 0.536 nan 8.270 nan 0.000 0.422 61 L N 0.375 121.578 121.223 -0.033 0.000 2.109 61 L HA -0.098 4.258 4.340 0.027 0.000 0.207 61 L C 2.004 178.856 176.870 -0.031 0.000 1.086 61 L CA 0.602 55.423 54.840 -0.032 0.000 0.760 61 L CB -0.426 41.611 42.059 -0.037 0.000 0.910 61 L HN 0.145 nan 8.230 nan 0.000 0.437 62 R N 0.885 121.363 120.500 -0.036 0.000 2.377 62 R HA 0.075 4.431 4.340 0.027 0.000 0.207 62 R C 0.795 177.080 176.300 -0.026 0.000 1.075 62 R CA 0.441 56.520 56.100 -0.034 0.000 1.035 62 R CB -1.310 28.966 30.300 -0.040 0.000 0.857 62 R HN 0.259 nan 8.270 nan 0.000 0.475 63 A N 0.000 122.806 122.820 -0.023 0.000 0.000 63 A HA 0.000 4.336 4.320 0.027 0.000 0.000 63 A CA 0.000 52.026 52.037 -0.018 0.000 0.000 63 A CB 0.000 18.991 19.000 -0.016 0.000 0.000 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