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 2bzy_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVFAKAIQKR VPCAYDKTAL ALEVGDIVKV TRMNINGQWE GEVNGRKGLF DATA SEQUENCE PFTHVKIFDP QNP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.220 177.300 -0.134 0.000 1.155 1 P CA 0.000 63.036 63.100 -0.107 0.000 0.800 1 P CB 0.000 31.661 31.700 -0.066 0.000 0.726 2 V N -2.476 117.329 119.914 -0.182 0.000 3.103 2 V HA 0.815 4.935 4.120 0.001 0.000 0.311 2 V C -1.311 174.591 176.094 -0.319 0.000 1.322 2 V CA -1.135 61.067 62.300 -0.164 0.000 1.063 2 V CB 2.279 34.077 31.823 -0.040 0.000 1.090 2 V HN -0.093 nan 8.190 nan 0.000 0.462 3 F N 0.588 120.538 119.950 0.000 0.000 2.495 3 F HA 0.922 5.450 4.527 0.001 0.000 0.327 3 F C 0.467 176.267 175.800 0.000 0.000 1.103 3 F CA 0.128 58.129 58.000 0.000 0.000 0.949 3 F CB 2.055 41.056 39.000 0.000 0.000 1.142 3 F HN 0.996 nan 8.300 nan 0.000 0.457 4 A N 3.514 126.444 122.820 0.183 0.000 2.479 4 A HA 0.756 5.077 4.320 0.001 0.000 0.296 4 A C -1.437 176.207 177.584 0.099 0.000 1.121 4 A CA -0.880 51.221 52.037 0.107 0.000 0.743 4 A CB 1.998 21.030 19.000 0.054 0.000 1.323 4 A HN 0.672 nan 8.150 nan 0.000 0.415 5 K N 0.638 121.076 120.400 0.064 0.000 2.270 5 K HA 0.638 4.959 4.320 0.001 0.000 0.255 5 K C -0.270 176.351 176.600 0.034 0.000 0.936 5 K CA -0.558 55.758 56.287 0.048 0.000 0.809 5 K CB 1.851 34.371 32.500 0.034 0.000 1.131 5 K HN 0.953 nan 8.250 nan 0.000 0.427 6 A N 4.630 127.468 122.820 0.030 0.000 2.522 6 A HA 0.117 4.438 4.320 0.001 0.000 0.256 6 A C 0.932 178.526 177.584 0.017 0.000 1.086 6 A CA 0.013 52.063 52.037 0.022 0.000 0.763 6 A CB -0.650 18.362 19.000 0.019 0.000 1.024 6 A HN 0.863 nan 8.150 nan 0.000 0.502 7 I N -0.853 119.725 120.570 0.014 0.000 4.018 7 I HA 0.294 4.464 4.170 0.001 0.000 0.337 7 I C 0.410 176.532 176.117 0.009 0.000 1.327 7 I CA 0.085 61.391 61.300 0.011 0.000 1.100 7 I CB 0.092 38.098 38.000 0.011 0.000 1.025 7 I HN 0.649 nan 8.210 nan 0.000 0.396 8 Q N 2.578 122.383 119.800 0.009 0.000 2.281 8 Q HA 0.277 4.618 4.340 0.001 0.000 0.263 8 Q C -0.997 175.007 176.000 0.007 0.000 0.989 8 Q CA -0.718 55.089 55.803 0.007 0.000 0.852 8 Q CB 2.465 31.207 28.738 0.006 0.000 1.337 8 Q HN 0.278 nan 8.270 nan 0.000 0.418 9 K N 2.397 122.800 120.400 0.005 0.000 2.518 9 K HA 0.051 4.372 4.320 0.001 0.000 0.276 9 K C -0.628 175.976 176.600 0.005 0.000 0.974 9 K CA 0.328 56.617 56.287 0.005 0.000 0.986 9 K CB 0.517 33.019 32.500 0.002 0.000 0.901 9 K HN 0.603 nan 8.250 nan 0.000 0.497 10 R N 1.934 122.438 120.500 0.006 0.000 2.522 10 R HA 0.309 4.650 4.340 0.001 0.000 0.283 10 R C -2.171 174.133 176.300 0.008 0.000 1.074 10 R CA -0.729 55.375 56.100 0.007 0.000 0.925 10 R CB 1.177 31.482 30.300 0.008 0.000 1.205 10 R HN 0.267 nan 8.270 nan 0.000 0.436 11 V N 6.039 125.958 119.914 0.008 0.000 2.435 11 V HA 0.485 4.605 4.120 0.001 0.000 0.290 11 V C -1.349 174.752 176.094 0.012 0.000 1.030 11 V CA -1.580 60.725 62.300 0.009 0.000 0.881 11 V CB 1.896 33.723 31.823 0.007 0.000 0.983 11 V HN 0.916 nan 8.190 nan 0.000 0.445 12 P HA 0.061 nan 4.420 nan 0.000 0.263 12 P C -0.153 177.157 177.300 0.017 0.000 1.386 12 P CA 0.043 63.151 63.100 0.013 0.000 0.797 12 P CB -0.156 31.550 31.700 0.010 0.000 1.381 13 C N 0.922 120.236 119.300 0.022 0.000 2.281 13 C HA 0.728 5.189 4.460 0.001 0.000 0.323 13 C C 0.758 175.778 174.990 0.049 0.000 1.270 13 C CA -0.787 58.250 59.018 0.033 0.000 1.559 13 C CB 0.591 28.350 27.740 0.033 0.000 2.239 13 C HN 0.329 nan 8.230 nan 0.000 0.488 14 A N 2.868 125.720 122.820 0.054 0.000 2.312 14 A HA 0.660 4.980 4.320 0.001 0.000 0.326 14 A C -1.124 176.534 177.584 0.123 0.000 1.172 14 A CA -0.287 51.794 52.037 0.073 0.000 0.821 14 A CB 0.475 19.499 19.000 0.039 0.000 1.166 14 A HN 0.858 nan 8.150 nan 0.000 0.493 15 Y N 1.888 122.186 120.300 -0.003 0.000 2.328 15 Y HA 0.419 4.969 4.550 0.001 0.000 0.337 15 Y C -0.388 175.511 175.900 -0.003 0.000 1.008 15 Y CA -0.930 57.169 58.100 -0.003 0.000 1.129 15 Y CB 1.247 39.706 38.460 -0.001 0.000 1.185 15 Y HN 0.639 nan 8.280 nan 0.000 0.476 16 D N 6.274 126.343 120.400 -0.553 0.000 2.456 16 D HA 0.087 4.728 4.640 0.001 0.000 0.219 16 D C 0.601 176.410 176.300 -0.819 0.000 1.126 16 D CA -0.321 53.380 54.000 -0.499 0.000 0.890 16 D CB 0.799 41.434 40.800 -0.274 0.000 1.025 16 D HN 0.823 nan 8.370 nan 0.000 0.511 17 K N 0.942 120.924 120.400 -0.697 0.000 2.442 17 K HA -0.109 4.211 4.320 0.001 0.000 0.198 17 K C 1.138 177.609 176.600 -0.215 0.000 1.044 17 K CA 1.137 57.144 56.287 -0.467 0.000 0.948 17 K CB -0.208 32.239 32.500 -0.089 0.000 0.762 17 K HN 0.273 nan 8.250 nan 0.000 0.472 18 T N -2.522 111.922 114.554 -0.183 0.000 3.060 18 T HA 0.340 4.691 4.350 0.001 0.000 0.249 18 T C 0.732 175.389 174.700 -0.071 0.000 1.079 18 T CA -0.256 61.791 62.100 -0.089 0.000 1.013 18 T CB 0.248 69.079 68.868 -0.061 0.000 0.975 18 T HN 0.270 nan 8.240 nan 0.000 0.518 19 A N 1.965 124.714 122.820 -0.120 0.000 2.366 19 A HA 0.650 4.971 4.320 0.001 0.000 0.272 19 A C -0.103 177.470 177.584 -0.018 0.000 1.135 19 A CA -0.722 51.275 52.037 -0.066 0.000 0.804 19 A CB 0.106 19.045 19.000 -0.102 0.000 1.064 19 A HN 0.493 nan 8.150 nan 0.000 0.499 20 L N 3.214 124.467 121.223 0.051 0.000 2.361 20 L HA 0.532 4.872 4.340 0.001 0.000 0.278 20 L C 0.632 177.513 176.870 0.018 0.000 1.113 20 L CA 0.162 55.040 54.840 0.064 0.000 0.849 20 L CB 0.460 42.606 42.059 0.144 0.000 1.155 20 L HN 0.763 nan 8.230 nan 0.000 0.452 21 A N 6.906 129.734 122.820 0.012 0.000 2.409 21 A HA 0.569 4.890 4.320 0.001 0.000 0.262 21 A C -0.613 176.957 177.584 -0.023 0.000 1.113 21 A CA -0.299 51.740 52.037 0.003 0.000 0.790 21 A CB -0.130 18.889 19.000 0.031 0.000 1.046 21 A HN 0.764 nan 8.150 nan 0.000 0.496 22 L N 2.426 123.628 121.223 -0.035 0.000 2.365 22 L HA 0.500 4.841 4.340 0.001 0.000 0.273 22 L C -0.347 176.514 176.870 -0.015 0.000 1.000 22 L CA -0.741 54.071 54.840 -0.047 0.000 0.819 22 L CB 1.927 43.936 42.059 -0.082 0.000 1.284 22 L HN 0.604 nan 8.230 nan 0.000 0.418 23 E N 1.865 122.056 120.200 -0.014 0.000 2.195 23 E HA 0.326 4.677 4.350 0.001 0.000 0.271 23 E C -0.726 175.872 176.600 -0.004 0.000 0.923 23 E CA -0.829 55.571 56.400 -0.001 0.000 0.790 23 E CB 2.825 32.526 29.700 0.002 0.000 1.155 23 E HN 0.167 nan 8.360 nan 0.000 0.402 24 V N 2.305 122.220 119.914 0.001 0.000 2.509 24 V HA 0.193 4.313 4.120 0.001 0.000 0.297 24 V C 1.486 177.580 176.094 -0.001 0.000 1.014 24 V CA 1.991 64.288 62.300 -0.004 0.000 1.127 24 V CB 0.173 31.993 31.823 -0.005 0.000 0.925 24 V HN 1.031 nan 8.190 nan 0.000 0.480 25 G N 4.018 112.816 108.800 -0.003 0.000 2.254 25 G HA2 -0.189 3.772 3.960 0.001 0.000 0.225 25 G HA3 -0.189 3.772 3.960 0.001 0.000 0.225 25 G C 0.045 174.962 174.900 0.028 0.000 1.003 25 G CA -0.036 45.074 45.100 0.016 0.000 0.622 25 G HN 0.648 nan 8.290 nan 0.000 0.507 26 D N 1.386 121.792 120.400 0.009 0.000 2.525 26 D HA 0.234 4.875 4.640 0.001 0.000 0.235 26 D C 0.947 177.265 176.300 0.031 0.000 1.137 26 D CA 0.292 54.298 54.000 0.010 0.000 0.868 26 D CB 0.472 41.263 40.800 -0.016 0.000 1.180 26 D HN 0.176 nan 8.370 nan 0.000 0.465 27 I N 3.104 123.711 120.570 0.061 0.000 2.352 27 I HA 0.080 4.251 4.170 0.001 0.000 0.290 27 I C 0.135 176.297 176.117 0.074 0.000 1.036 27 I CA -0.409 60.963 61.300 0.120 0.000 1.336 27 I CB 0.886 38.958 38.000 0.121 0.000 1.407 27 I HN -0.028 nan 8.210 nan 0.000 0.497 28 V N 7.247 127.209 119.914 0.081 0.000 2.370 28 V HA 0.282 4.403 4.120 0.001 0.000 0.283 28 V C 0.412 176.568 176.094 0.104 0.000 1.023 28 V CA -1.031 61.287 62.300 0.030 0.000 0.857 28 V CB 1.676 33.433 31.823 -0.110 0.000 0.985 28 V HN 0.618 nan 8.190 nan 0.000 0.443 29 K N 4.414 124.870 120.400 0.094 0.000 2.219 29 K HA 0.385 4.705 4.320 0.001 0.000 0.280 29 K C -0.506 176.184 176.600 0.151 0.000 1.104 29 K CA -0.267 56.086 56.287 0.111 0.000 0.925 29 K CB 1.103 33.650 32.500 0.079 0.000 1.261 29 K HN 0.600 nan 8.250 nan 0.000 0.445 30 V N 4.371 124.401 119.914 0.193 0.000 2.408 30 V HA 0.078 4.199 4.120 0.001 0.000 0.267 30 V C 0.700 176.870 176.094 0.126 0.000 1.047 30 V CA 0.348 62.803 62.300 0.259 0.000 0.937 30 V CB 1.139 33.203 31.823 0.400 0.000 0.999 30 V HN 0.940 nan 8.190 nan 0.000 0.472 31 T N 6.364 120.986 114.554 0.113 0.000 3.051 31 T HA 0.258 4.609 4.350 0.001 0.000 0.255 31 T C 0.712 175.405 174.700 -0.011 0.000 1.085 31 T CA 0.427 62.555 62.100 0.047 0.000 1.109 31 T CB -0.214 68.689 68.868 0.059 0.000 0.921 31 T HN 0.756 nan 8.240 nan 0.000 0.488 32 R N 0.929 121.406 120.500 -0.039 0.000 2.594 32 R HA 0.403 4.744 4.340 0.001 0.000 0.265 32 R C -1.908 174.236 176.300 -0.260 0.000 1.070 32 R CA -0.601 55.427 56.100 -0.121 0.000 0.909 32 R CB 1.431 31.692 30.300 -0.065 0.000 1.243 32 R HN 0.380 nan 8.270 nan 0.000 0.455 33 M N 2.841 122.175 119.600 -0.444 0.000 2.035 33 M HA 0.455 4.936 4.480 0.001 0.000 0.286 33 M C -1.318 174.702 176.300 -0.468 0.000 0.907 33 M CA -1.008 53.752 55.300 -0.900 0.000 0.935 33 M CB 1.521 32.982 32.600 -1.900 0.000 1.557 33 M HN 0.233 nan 8.290 nan 0.000 0.426 34 N N 2.889 121.522 118.700 -0.112 0.000 2.525 34 N HA 0.215 4.956 4.740 0.001 0.000 0.271 34 N C 0.184 175.794 175.510 0.166 0.000 1.194 34 N CA -0.404 52.664 53.050 0.031 0.000 0.964 34 N CB 1.975 40.508 38.487 0.077 0.000 1.126 34 N HN 0.933 nan 8.380 nan 0.000 0.452 35 I N 0.450 121.078 120.570 0.097 0.000 3.686 35 I HA 0.016 4.187 4.170 0.001 0.000 0.308 35 I C -0.506 175.697 176.117 0.142 0.000 1.254 35 I CA 0.145 61.519 61.300 0.124 0.000 1.175 35 I CB -0.527 37.502 38.000 0.048 0.000 1.009 35 I HN 0.338 nan 8.210 nan 0.000 0.459 36 N N 0.773 119.566 118.700 0.156 0.000 2.886 36 N HA 0.327 5.068 4.740 0.001 0.000 0.285 36 N C 0.905 176.498 175.510 0.138 0.000 1.706 36 N CA 0.320 53.441 53.050 0.119 0.000 0.904 36 N CB 1.081 39.609 38.487 0.068 0.000 1.224 36 N HN 0.346 nan 8.380 nan 0.000 0.488 37 G N 0.860 109.774 108.800 0.189 0.000 5.186 37 G HA2 -0.375 3.585 3.960 0.001 0.000 0.291 37 G HA3 -0.375 3.585 3.960 0.001 0.000 0.291 37 G C 0.135 175.057 174.900 0.037 0.000 1.394 37 G CA 0.316 45.478 45.100 0.104 0.000 1.121 37 G HN 0.447 nan 8.290 nan 0.000 0.802 38 Q N -0.002 119.813 119.800 0.024 0.000 2.230 38 Q HA 0.474 4.815 4.340 0.001 0.000 0.253 38 Q C -0.733 175.331 176.000 0.108 0.000 0.919 38 Q CA -0.563 55.200 55.803 -0.065 0.000 0.908 38 Q CB 1.484 30.156 28.738 -0.110 0.000 1.245 38 Q HN 0.444 nan 8.270 nan 0.000 0.437 39 W N 1.163 122.147 121.300 -0.528 0.000 2.509 39 W HA 0.350 5.011 4.660 0.001 0.000 0.351 39 W C 0.205 176.335 176.519 -0.649 0.000 1.107 39 W CA -0.895 56.100 57.345 -0.582 0.000 1.264 39 W CB 0.740 29.771 29.460 -0.715 0.000 1.312 39 W HN 0.554 nan 8.180 nan 0.000 0.608 40 E N 0.887 121.073 120.200 -0.023 0.000 2.158 40 E HA 0.641 4.992 4.350 0.001 0.000 0.271 40 E C -0.166 176.624 176.600 0.317 0.000 0.911 40 E CA -0.290 56.178 56.400 0.112 0.000 0.767 40 E CB 1.231 30.966 29.700 0.058 0.000 1.120 40 E HN 0.573 nan 8.360 nan 0.000 0.405 41 G N 2.964 112.039 108.800 0.458 0.000 2.682 41 G HA2 0.483 4.444 3.960 0.001 0.000 0.303 41 G HA3 0.483 4.444 3.960 0.001 0.000 0.303 41 G C -1.538 173.494 174.900 0.221 0.000 1.341 41 G CA -0.745 44.586 45.100 0.385 0.000 0.784 41 G HN 0.635 nan 8.290 nan 0.000 0.497 42 E N -2.081 118.198 120.200 0.131 0.000 2.372 42 E HA 0.572 4.923 4.350 0.001 0.000 0.279 42 E C -1.910 174.713 176.600 0.040 0.000 0.946 42 E CA -1.093 55.353 56.400 0.076 0.000 0.769 42 E CB 2.550 32.291 29.700 0.070 0.000 1.230 42 E HN 1.003 nan 8.360 nan 0.000 0.442 43 V N 3.338 123.265 119.914 0.023 0.000 2.443 43 V HA 0.445 4.566 4.120 0.001 0.000 0.293 43 V C -0.306 175.800 176.094 0.020 0.000 1.021 43 V CA -0.055 62.252 62.300 0.013 0.000 0.848 43 V CB 0.507 32.324 31.823 -0.010 0.000 0.998 43 V HN 0.933 nan 8.190 nan 0.000 0.424 44 N N 4.514 123.228 118.700 0.022 0.000 1.404 44 N HA -0.212 4.529 4.740 0.001 0.000 0.158 44 N C 1.120 176.644 175.510 0.024 0.000 0.802 44 N CA 2.071 55.133 53.050 0.021 0.000 1.056 44 N CB -1.508 36.989 38.487 0.018 0.000 1.314 44 N HN 1.036 nan 8.380 nan 0.000 0.482 45 G N 1.321 110.135 108.800 0.023 0.000 2.744 45 G HA2 0.022 3.983 3.960 0.001 0.000 0.211 45 G HA3 0.022 3.983 3.960 0.001 0.000 0.211 45 G C 0.344 175.262 174.900 0.031 0.000 1.146 45 G CA 0.426 45.541 45.100 0.025 0.000 0.787 45 G HN 0.615 nan 8.290 nan 0.000 0.534 46 R N 1.204 121.724 120.500 0.033 0.000 2.265 46 R HA 0.478 4.819 4.340 0.001 0.000 0.314 46 R C -0.675 175.654 176.300 0.048 0.000 1.053 46 R CA -0.469 55.654 56.100 0.039 0.000 0.931 46 R CB 0.960 31.283 30.300 0.039 0.000 1.024 46 R HN -0.111 nan 8.270 nan 0.000 0.457 47 K N 1.668 122.101 120.400 0.055 0.000 2.185 47 K HA 0.768 5.089 4.320 0.001 0.000 0.240 47 K C 0.163 176.810 176.600 0.078 0.000 0.983 47 K CA -0.871 55.459 56.287 0.072 0.000 0.873 47 K CB 2.104 34.642 32.500 0.064 0.000 1.118 47 K HN 0.900 nan 8.250 nan 0.000 0.441 48 G N -0.204 108.663 108.800 0.111 0.000 2.321 48 G HA2 0.309 4.270 3.960 0.001 0.000 0.296 48 G HA3 0.309 4.270 3.960 0.001 0.000 0.296 48 G C -1.711 173.283 174.900 0.158 0.000 1.287 48 G CA -0.960 44.202 45.100 0.104 0.000 0.846 48 G HN 0.313 nan 8.290 nan 0.000 0.508 49 L N 0.190 121.479 121.223 0.110 0.000 2.334 49 L HA 0.898 5.238 4.340 0.001 0.000 0.272 49 L C -0.323 176.633 176.870 0.144 0.000 1.020 49 L CA -0.856 54.028 54.840 0.073 0.000 0.812 49 L CB 1.638 43.691 42.059 -0.010 0.000 1.264 49 L HN 0.773 nan 8.230 nan 0.000 0.439 50 F N 0.785 120.732 119.950 -0.005 0.000 2.741 50 F HA 0.644 5.172 4.527 0.001 0.000 0.311 50 F C -3.103 172.610 175.800 -0.145 0.000 1.149 50 F CA -2.619 55.325 58.000 -0.093 0.000 0.930 50 F CB 0.885 39.839 39.000 -0.076 0.000 1.312 50 F HN 0.086 nan 8.300 nan 0.000 0.450 51 P HA 0.242 nan 4.420 nan 0.000 0.287 51 P C 0.498 177.621 177.300 -0.296 0.000 1.281 51 P CA -0.409 62.472 63.100 -0.365 0.000 0.781 51 P CB 0.279 31.814 31.700 -0.276 0.000 0.903 52 F N 1.345 120.914 119.950 -0.636 0.000 2.250 52 F HA -0.190 4.337 4.527 0.001 0.000 0.301 52 F C 1.710 177.309 175.800 -0.335 0.000 1.077 52 F CA 1.598 59.063 58.000 -0.891 0.000 1.348 52 F CB -2.632 35.138 39.000 -2.051 0.000 1.040 52 F HN 0.235 nan 8.300 nan 0.000 0.509 53 T N -3.012 111.350 114.554 -0.321 0.000 2.996 53 T HA -0.219 4.131 4.350 0.001 0.000 0.271 53 T C 1.296 175.952 174.700 -0.073 0.000 1.126 53 T CA 1.694 63.734 62.100 -0.100 0.000 1.103 53 T CB -1.093 67.630 68.868 -0.241 0.000 0.870 53 T HN 0.641 nan 8.240 nan 0.000 0.528 54 H N 0.387 119.414 119.070 -0.071 0.000 2.529 54 H HA 0.444 5.001 4.556 0.001 0.000 0.277 54 H C 0.710 176.004 175.328 -0.057 0.000 1.004 54 H CA 0.026 56.043 56.048 -0.051 0.000 1.167 54 H CB 0.527 30.263 29.762 -0.042 0.000 1.445 54 H HN 0.436 nan 8.280 nan 0.000 0.554 55 V N -1.722 118.234 119.914 0.070 0.000 3.078 55 V HA 0.485 4.606 4.120 0.001 0.000 0.311 55 V C -0.647 175.450 176.094 0.004 0.000 1.138 55 V CA -1.256 61.051 62.300 0.013 0.000 1.007 55 V CB 3.234 35.088 31.823 0.051 0.000 1.045 55 V HN -0.025 nan 8.190 nan 0.000 0.432 56 K N 2.420 122.770 120.400 -0.083 0.000 2.450 56 K HA 0.664 4.985 4.320 0.001 0.000 0.257 56 K C -1.246 175.243 176.600 -0.184 0.000 0.953 56 K CA -0.824 55.400 56.287 -0.104 0.000 0.844 56 K CB 1.390 33.796 32.500 -0.156 0.000 1.103 56 K HN 0.722 nan 8.250 nan 0.000 0.429 57 I N 4.986 125.545 120.570 -0.018 0.000 2.618 57 I HA 0.067 4.238 4.170 0.001 0.000 0.284 57 I C 0.036 176.137 176.117 -0.026 0.000 1.146 57 I CA 0.282 61.602 61.300 0.032 0.000 1.425 57 I CB -0.096 37.996 38.000 0.154 0.000 1.383 57 I HN 0.410 nan 8.210 nan 0.000 0.562 58 F N 4.011 124.003 119.950 0.069 0.000 2.563 58 F HA 0.108 4.636 4.527 0.001 0.000 0.363 58 F C 0.837 176.662 175.800 0.041 0.000 1.123 58 F CA 0.111 58.139 58.000 0.047 0.000 1.307 58 F CB 0.181 39.203 39.000 0.037 0.000 1.115 58 F HN 0.431 nan 8.300 nan 0.000 0.592 59 D N 4.550 125.084 120.400 0.224 0.000 2.414 59 D HA 0.298 4.939 4.640 0.001 0.000 0.232 59 D C -1.855 174.514 176.300 0.115 0.000 1.070 59 D CA -2.511 51.568 54.000 0.132 0.000 0.839 59 D CB 1.555 42.407 40.800 0.086 0.000 1.079 59 D HN 0.090 nan 8.370 nan 0.000 0.521 60 P HA -0.159 nan 4.420 nan 0.000 0.217 60 P C -0.029 177.299 177.300 0.047 0.000 1.148 60 P CA 1.035 64.168 63.100 0.055 0.000 0.834 60 P CB 0.240 31.964 31.700 0.039 0.000 0.783 61 Q N -0.508 119.320 119.800 0.047 0.000 2.837 61 Q HA 0.171 4.512 4.340 0.001 0.000 0.235 61 Q C 0.612 176.637 176.000 0.043 0.000 1.348 61 Q CA 0.220 56.045 55.803 0.037 0.000 0.990 61 Q CB -1.467 27.290 28.738 0.031 0.000 1.570 61 Q HN 0.214 nan 8.270 nan 0.000 0.575 62 N N -0.675 118.052 118.700 0.045 0.000 2.157 62 N HA -0.289 4.451 4.740 0.001 0.000 0.216 62 N C -2.219 173.332 175.510 0.067 0.000 0.367 62 N CA 0.803 53.881 53.050 0.047 0.000 4.226 62 N CB -0.958 37.550 38.487 0.035 0.000 0.776 62 N HN 0.512 nan 8.380 nan 0.000 0.227 63 P HA 0.000 nan 4.420 nan 0.000 0.216 63 P CA 0.000 nan 63.100 nan 0.000 0.800 63 P CB 0.000 nan 31.700 nan 0.000 0.726