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 1hzb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQRGKVKWFN NEKGYGFIEV EGGSDVFVHF TAIQGEGFKT LEEGQEVSFE DATA SEQUENCE IVQGNRGPQA ANVVKE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.161 176.300 -0.231 0.000 1.140 1 M CA 0.000 55.192 55.300 -0.181 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.109 0.000 1.302 2 Q N 2.310 121.881 119.800 -0.382 0.000 2.462 2 Q HA 0.754 5.096 4.340 0.004 0.000 0.285 2 Q C -1.446 174.403 176.000 -0.253 0.000 1.035 2 Q CA -1.273 54.328 55.803 -0.338 0.000 0.799 2 Q CB 2.284 30.794 28.738 -0.381 0.000 1.452 2 Q HN 0.746 nan 8.270 nan 0.000 0.404 3 R N -0.042 120.429 120.500 -0.049 0.000 2.457 3 R HA 0.808 5.150 4.340 0.004 0.000 0.284 3 R C -0.264 176.179 176.300 0.239 0.000 1.024 3 R CA -0.148 56.009 56.100 0.095 0.000 1.025 3 R CB 1.724 32.062 30.300 0.064 0.000 1.063 3 R HN 0.839 nan 8.270 nan 0.000 0.493 4 G N 0.769 109.771 108.800 0.337 0.000 2.687 4 G HA2 0.402 4.364 3.960 0.004 0.000 0.291 4 G HA3 0.402 4.364 3.960 0.004 0.000 0.291 4 G C -1.729 173.257 174.900 0.144 0.000 1.420 4 G CA -0.584 44.692 45.100 0.293 0.000 0.796 4 G HN 0.371 nan 8.290 nan 0.000 0.485 5 K N 0.333 120.791 120.400 0.097 0.000 2.426 5 K HA 0.560 4.882 4.320 0.004 0.000 0.254 5 K C -0.516 176.113 176.600 0.050 0.000 0.936 5 K CA -0.608 55.714 56.287 0.059 0.000 0.801 5 K CB 2.257 34.796 32.500 0.064 0.000 1.139 5 K HN 0.296 nan 8.250 nan 0.000 0.424 6 V N 5.359 125.290 119.914 0.028 0.000 2.557 6 V HA -0.066 4.056 4.120 0.004 0.000 0.301 6 V C 1.486 177.653 176.094 0.122 0.000 1.026 6 V CA 0.560 62.894 62.300 0.057 0.000 1.137 6 V CB 0.887 32.716 31.823 0.009 0.000 0.917 6 V HN 0.889 nan 8.190 nan 0.000 0.484 7 K N 3.961 124.482 120.400 0.202 0.000 2.128 7 K HA 0.038 4.360 4.320 0.004 0.000 0.202 7 K C 0.204 177.027 176.600 0.371 0.000 1.050 7 K CA 0.422 56.856 56.287 0.245 0.000 0.966 7 K CB 0.403 33.049 32.500 0.245 0.000 0.759 7 K HN 0.682 nan 8.250 nan 0.000 0.454 8 W N -0.409 121.009 121.300 0.196 0.000 3.479 8 W HA 0.409 5.072 4.660 0.005 0.000 0.304 8 W C -2.260 174.417 176.519 0.263 0.000 1.243 8 W CA -0.947 56.521 57.345 0.206 0.000 1.202 8 W CB 1.231 30.835 29.460 0.239 0.000 1.346 8 W HN -0.117 nan 8.180 nan 0.000 0.539 9 F N 5.802 125.553 119.950 -0.331 0.000 2.607 9 F HA 0.340 4.869 4.527 0.003 0.000 0.322 9 F C -1.015 174.344 175.800 -0.734 0.000 1.176 9 F CA -0.760 57.015 58.000 -0.375 0.000 0.977 9 F CB 1.387 40.272 39.000 -0.191 0.000 1.242 9 F HN 0.396 nan 8.300 nan 0.000 0.465 10 N N 4.617 122.550 118.700 -1.278 0.000 2.439 10 N HA 0.092 4.834 4.740 0.004 0.000 0.243 10 N C 0.704 175.774 175.510 -0.734 0.000 1.088 10 N CA -0.137 52.321 53.050 -0.987 0.000 0.940 10 N CB 0.522 38.453 38.487 -0.928 0.000 1.180 10 N HN 0.743 nan 8.380 nan 0.000 0.505 11 N N 2.779 121.292 118.700 -0.311 0.000 2.223 11 N HA -0.214 4.528 4.740 0.004 0.000 0.185 11 N C 1.408 176.853 175.510 -0.109 0.000 1.016 11 N CA 1.212 54.236 53.050 -0.044 0.000 0.863 11 N CB 0.151 38.682 38.487 0.075 0.000 0.983 11 N HN 0.708 nan 8.380 nan 0.000 0.429 12 E N 0.086 120.187 120.200 -0.164 0.000 2.072 12 E HA -0.144 4.208 4.350 0.004 0.000 0.191 12 E C 1.354 177.870 176.600 -0.140 0.000 0.985 12 E CA 0.971 57.300 56.400 -0.117 0.000 0.801 12 E CB 0.084 29.724 29.700 -0.100 0.000 0.750 12 E HN 0.340 nan 8.360 nan 0.000 0.452 13 K N -0.969 119.275 120.400 -0.261 0.000 2.305 13 K HA 0.055 4.378 4.320 0.004 0.000 0.199 13 K C 1.013 177.494 176.600 -0.198 0.000 1.047 13 K CA 0.585 56.723 56.287 -0.248 0.000 0.976 13 K CB 0.383 32.581 32.500 -0.504 0.000 0.765 13 K HN 0.303 nan 8.250 nan 0.000 0.474 14 G N 1.590 110.163 108.800 -0.378 0.000 2.149 14 G HA2 -0.262 3.700 3.960 0.004 0.000 0.235 14 G HA3 -0.262 3.700 3.960 0.004 0.000 0.235 14 G C -0.390 174.308 174.900 -0.338 0.000 1.018 14 G CA 0.671 45.630 45.100 -0.234 0.000 0.728 14 G HN 0.404 nan 8.290 nan 0.000 0.508 15 Y N -3.099 116.682 120.300 -0.865 0.000 2.670 15 Y HA 0.827 5.379 4.550 0.003 0.000 0.334 15 Y C 0.419 175.812 175.900 -0.845 0.000 1.185 15 Y CA -0.954 56.702 58.100 -0.739 0.000 1.053 15 Y CB 0.804 39.099 38.460 -0.275 0.000 1.298 15 Y HN 1.074 nan 8.280 nan 0.000 0.459 16 G N 0.260 108.887 108.800 -0.287 0.000 2.500 16 G HA2 0.580 4.542 3.960 0.004 0.000 0.299 16 G HA3 0.580 4.542 3.960 0.004 0.000 0.299 16 G C -2.444 172.093 174.900 -0.604 0.000 1.242 16 G CA -1.037 44.091 45.100 0.047 0.000 0.859 16 G HN 0.553 nan 8.290 nan 0.000 0.481 17 F N -0.222 119.929 119.950 0.335 0.000 2.578 17 F HA 0.649 5.179 4.527 0.005 0.000 0.311 17 F C -0.072 175.789 175.800 0.102 0.000 1.094 17 F CA -0.650 57.453 58.000 0.172 0.000 0.923 17 F CB 2.374 41.472 39.000 0.163 0.000 1.230 17 F HN 0.219 nan 8.300 nan 0.000 0.450 18 I N 1.854 122.490 120.570 0.111 0.000 2.321 18 I HA 0.257 4.429 4.170 0.004 0.000 0.291 18 I C -0.068 176.089 176.117 0.067 0.000 0.998 18 I CA -0.536 60.749 61.300 -0.024 0.000 1.227 18 I CB 1.515 39.284 38.000 -0.384 0.000 1.368 18 I HN 0.622 nan 8.210 nan 0.000 0.466 19 E N 6.129 126.388 120.200 0.099 0.000 2.338 19 E HA 0.443 4.796 4.350 0.004 0.000 0.272 19 E C -1.101 175.585 176.600 0.143 0.000 1.029 19 E CA -0.538 55.932 56.400 0.115 0.000 0.872 19 E CB 1.244 31.005 29.700 0.101 0.000 1.015 19 E HN 0.464 nan 8.360 nan 0.000 0.417 20 V N 1.036 121.046 119.914 0.161 0.000 2.876 20 V HA 0.433 4.555 4.120 0.004 0.000 0.312 20 V C -0.520 175.645 176.094 0.118 0.000 1.085 20 V CA -1.232 61.178 62.300 0.184 0.000 0.945 20 V CB 1.707 33.691 31.823 0.269 0.000 1.017 20 V HN 0.642 nan 8.190 nan 0.000 0.428 21 E N 2.582 122.838 120.200 0.094 0.000 2.351 21 E HA 0.485 4.837 4.350 0.004 0.000 0.266 21 E C 1.109 177.743 176.600 0.056 0.000 1.031 21 E CA 1.500 57.938 56.400 0.063 0.000 0.911 21 E CB 0.342 30.071 29.700 0.049 0.000 0.986 21 E HN 1.895 nan 8.360 nan 0.000 0.446 22 G N 2.672 111.502 108.800 0.049 0.000 2.136 22 G HA2 -0.130 3.833 3.960 0.004 0.000 0.242 22 G HA3 -0.130 3.833 3.960 0.004 0.000 0.242 22 G C 0.337 175.265 174.900 0.046 0.000 0.989 22 G CA 0.046 45.170 45.100 0.040 0.000 0.682 22 G HN 0.947 nan 8.290 nan 0.000 0.522 23 G N -1.253 107.585 108.800 0.063 0.000 2.684 23 G HA2 0.738 4.700 3.960 0.004 0.000 0.290 23 G HA3 0.738 4.700 3.960 0.004 0.000 0.290 23 G C -0.113 174.835 174.900 0.080 0.000 1.425 23 G CA 0.455 45.598 45.100 0.072 0.000 0.822 23 G HN 0.879 nan 8.290 nan 0.000 0.482 24 S N 0.199 115.945 115.700 0.077 0.000 2.589 24 S HA 0.253 4.725 4.470 0.004 0.000 0.265 24 S C -0.080 174.590 174.600 0.116 0.000 1.342 24 S CA -0.409 57.837 58.200 0.077 0.000 1.005 24 S CB 0.540 63.778 63.200 0.064 0.000 0.909 24 S HN 0.536 nan 8.310 nan 0.000 0.555 25 D N 0.950 121.414 120.400 0.106 0.000 2.423 25 D HA 0.237 4.879 4.640 0.004 0.000 0.238 25 D C -0.428 176.009 176.300 0.228 0.000 1.142 25 D CA 0.075 54.171 54.000 0.160 0.000 0.884 25 D CB 0.468 41.350 40.800 0.137 0.000 1.199 25 D HN 0.114 nan 8.370 nan 0.000 0.438 26 V N 2.965 123.017 119.914 0.231 0.000 2.384 26 V HA 0.169 4.291 4.120 0.004 0.000 0.287 26 V C 0.045 176.271 176.094 0.219 0.000 1.020 26 V CA -1.010 61.419 62.300 0.216 0.000 0.850 26 V CB 1.068 32.977 31.823 0.143 0.000 0.987 26 V HN 0.376 nan 8.190 nan 0.000 0.436 27 F N 5.648 125.662 119.950 0.107 0.000 2.563 27 F HA 0.411 4.941 4.527 0.004 0.000 0.363 27 F C 0.066 175.788 175.800 -0.130 0.000 1.123 27 F CA 0.475 58.382 58.000 -0.156 0.000 1.307 27 F CB 0.873 39.807 39.000 -0.109 0.000 1.115 27 F HN 0.342 nan 8.300 nan 0.000 0.592 28 V N 7.163 126.535 119.914 -0.903 0.000 2.623 28 V HA 0.302 4.425 4.120 0.004 0.000 0.304 28 V C -1.188 174.497 176.094 -0.683 0.000 1.054 28 V CA -0.506 61.456 62.300 -0.563 0.000 0.882 28 V CB 1.243 32.908 31.823 -0.262 0.000 1.002 28 V HN 0.908 nan 8.190 nan 0.000 0.424 29 H N 5.522 124.289 119.070 -0.505 0.000 2.483 29 H HA 0.277 4.835 4.556 0.004 0.000 0.338 29 H C 0.836 176.124 175.328 -0.067 0.000 1.152 29 H CA 0.214 56.118 56.048 -0.240 0.000 1.264 29 H CB 1.792 31.469 29.762 -0.141 0.000 1.510 29 H HN 0.812 nan 8.280 nan 0.000 0.530 30 F N 1.659 121.334 119.950 -0.459 0.000 2.202 30 F HA -0.165 4.365 4.527 0.004 0.000 0.301 30 F C 2.113 177.841 175.800 -0.120 0.000 1.082 30 F CA 1.207 59.076 58.000 -0.217 0.000 1.313 30 F CB -1.127 37.719 39.000 -0.256 0.000 1.024 30 F HN 0.453 nan 8.300 nan 0.000 0.495 31 T N -1.943 112.204 114.554 -0.678 0.000 3.051 31 T HA 0.116 4.468 4.350 0.004 0.000 0.269 31 T C 1.842 176.495 174.700 -0.079 0.000 1.127 31 T CA 0.704 62.619 62.100 -0.308 0.000 1.107 31 T CB -0.731 67.980 68.868 -0.262 0.000 0.898 31 T HN 0.448 nan 8.240 nan 0.000 0.517 32 A N 0.941 123.738 122.820 -0.039 0.000 2.123 32 A HA 0.422 4.744 4.320 0.004 0.000 0.214 32 A C 1.047 178.627 177.584 -0.006 0.000 1.152 32 A CA -0.163 51.870 52.037 -0.007 0.000 0.728 32 A CB -0.414 18.589 19.000 0.005 0.000 0.814 32 A HN 0.639 nan 8.150 nan 0.000 0.464 33 I N 1.680 122.240 120.570 -0.016 0.000 2.396 33 I HA 0.088 4.261 4.170 0.004 0.000 0.289 33 I C -0.029 176.082 176.117 -0.011 0.000 1.056 33 I CA -0.431 60.852 61.300 -0.027 0.000 1.365 33 I CB 0.735 38.698 38.000 -0.062 0.000 1.407 33 I HN 0.270 nan 8.210 nan 0.000 0.509 34 Q N 4.281 124.077 119.800 -0.007 0.000 2.199 34 Q HA 0.658 5.000 4.340 0.004 0.000 0.232 34 Q C 0.455 176.453 176.000 -0.004 0.000 0.969 34 Q CA -0.211 55.593 55.803 0.001 0.000 0.925 34 Q CB 1.513 30.256 28.738 0.008 0.000 1.198 34 Q HN 0.908 nan 8.270 nan 0.000 0.494 35 G N 0.970 109.771 108.800 0.002 0.000 2.710 35 G HA2 -0.155 3.808 3.960 0.004 0.000 0.668 35 G HA3 -0.155 3.808 3.960 0.004 0.000 0.668 35 G C -0.694 174.208 174.900 0.003 0.000 1.320 35 G CA -0.423 44.678 45.100 0.002 0.000 0.860 35 G HN 0.654 nan 8.290 nan 0.000 0.538 36 E N 0.582 120.785 120.200 0.006 0.000 2.452 36 E HA 0.483 4.835 4.350 0.004 0.000 0.261 36 E C 0.885 177.495 176.600 0.016 0.000 0.987 36 E CA 0.761 57.168 56.400 0.012 0.000 0.926 36 E CB 0.560 30.267 29.700 0.011 0.000 0.934 36 E HN 2.618 nan 8.360 nan 0.000 0.452 37 G N 1.850 110.668 108.800 0.030 0.000 2.566 37 G HA2 -0.165 3.797 3.960 0.004 0.000 0.599 37 G HA3 -0.165 3.797 3.960 0.004 0.000 0.599 37 G C -0.974 173.974 174.900 0.080 0.000 1.292 37 G CA -0.546 44.590 45.100 0.060 0.000 0.922 37 G HN 0.540 nan 8.290 nan 0.000 0.514 38 F N 1.463 121.390 119.950 -0.038 0.000 2.578 38 F HA 0.490 5.015 4.527 -0.002 0.000 0.376 38 F C 1.011 176.775 175.800 -0.059 0.000 1.085 38 F CA -0.150 57.817 58.000 -0.055 0.000 1.260 38 F CB 0.687 39.645 39.000 -0.071 0.000 1.095 38 F HN 0.239 nan 8.300 nan 0.000 0.573 39 K N 5.069 125.094 120.400 -0.626 0.000 2.292 39 K HA 0.240 4.562 4.320 0.004 0.000 0.290 39 K C -0.112 176.263 176.600 -0.375 0.000 1.083 39 K CA -0.054 56.017 56.287 -0.361 0.000 0.918 39 K CB 0.618 33.021 32.500 -0.161 0.000 1.089 39 K HN 0.756 nan 8.250 nan 0.000 0.473 40 T N 2.460 116.877 114.554 -0.228 0.000 2.840 40 T HA 0.681 5.033 4.350 0.004 0.000 0.317 40 T C -1.639 172.750 174.700 -0.519 0.000 1.401 40 T CA -0.687 61.251 62.100 -0.269 0.000 1.028 40 T CB 0.897 69.829 68.868 0.106 0.000 1.317 40 T HN 0.367 nan 8.240 nan 0.000 0.495 41 L N 2.257 122.924 121.223 -0.927 0.000 2.434 41 L HA 0.667 5.009 4.340 0.004 0.000 0.260 41 L C -0.688 175.954 176.870 -0.380 0.000 0.983 41 L CA -1.104 53.330 54.840 -0.677 0.000 0.820 41 L CB 2.327 43.866 42.059 -0.867 0.000 1.361 41 L HN 0.520 nan 8.230 nan 0.000 0.410 42 E N 1.432 121.517 120.200 -0.191 0.000 2.214 42 E HA 0.216 4.568 4.350 0.004 0.000 0.274 42 E C -0.728 175.845 176.600 -0.046 0.000 0.977 42 E CA -0.652 55.697 56.400 -0.085 0.000 0.827 42 E CB 1.845 31.511 29.700 -0.057 0.000 1.130 42 E HN 0.588 nan 8.360 nan 0.000 0.394 43 E N 0.097 120.296 120.200 -0.001 0.000 2.481 43 E HA 0.156 4.508 4.350 0.004 0.000 0.263 43 E C 0.713 177.327 176.600 0.022 0.000 0.992 43 E CA 0.571 56.995 56.400 0.040 0.000 0.938 43 E CB 0.189 29.925 29.700 0.060 0.000 0.933 43 E HN 0.631 nan 8.360 nan 0.000 0.453 44 G N 2.271 111.092 108.800 0.035 0.000 2.253 44 G HA2 -0.383 3.579 3.960 0.004 0.000 0.251 44 G HA3 -0.383 3.579 3.960 0.004 0.000 0.251 44 G C 0.267 175.174 174.900 0.011 0.000 0.998 44 G CA 0.386 45.502 45.100 0.026 0.000 0.621 44 G HN 0.777 nan 8.290 nan 0.000 0.524 45 Q N 1.561 121.356 119.800 -0.008 0.000 2.300 45 Q HA 0.452 4.794 4.340 0.004 0.000 0.280 45 Q C 0.153 176.149 176.000 -0.007 0.000 1.033 45 Q CA 0.339 56.129 55.803 -0.023 0.000 0.903 45 Q CB 0.481 29.181 28.738 -0.064 0.000 1.195 45 Q HN 0.356 nan 8.270 nan 0.000 0.386 46 E N 2.770 122.972 120.200 0.005 0.000 2.249 46 E HA 0.417 4.769 4.350 0.004 0.000 0.280 46 E C -0.968 175.649 176.600 0.029 0.000 1.016 46 E CA -0.340 56.076 56.400 0.027 0.000 0.830 46 E CB 1.267 30.986 29.700 0.033 0.000 1.081 46 E HN 0.532 nan 8.360 nan 0.000 0.395 47 V N -0.259 119.694 119.914 0.064 0.000 3.130 47 V HA 0.725 4.847 4.120 0.004 0.000 0.310 47 V C -0.284 175.918 176.094 0.179 0.000 1.158 47 V CA -0.990 61.363 62.300 0.088 0.000 1.029 47 V CB 1.808 33.663 31.823 0.053 0.000 1.057 47 V HN 0.633 nan 8.190 nan 0.000 0.436 48 S N 1.692 117.490 115.700 0.164 0.000 2.537 48 S HA 0.982 5.454 4.470 0.004 0.000 0.301 48 S C -0.780 173.989 174.600 0.281 0.000 1.092 48 S CA -0.492 57.814 58.200 0.177 0.000 1.048 48 S CB 1.482 64.718 63.200 0.060 0.000 1.053 48 S HN 2.051 nan 8.310 nan 0.000 0.501 49 F N -1.402 118.553 119.950 0.008 0.000 2.773 49 F HA 0.782 5.311 4.527 0.003 0.000 0.314 49 F C -1.177 174.632 175.800 0.015 0.000 1.160 49 F CA -1.082 56.924 58.000 0.010 0.000 0.920 49 F CB 0.759 39.768 39.000 0.014 0.000 1.323 49 F HN 0.800 nan 8.300 nan 0.000 0.457 50 E N 1.491 121.719 120.200 0.046 0.000 2.299 50 E HA 0.741 5.093 4.350 0.004 0.000 0.265 50 E C -1.568 175.123 176.600 0.151 0.000 0.911 50 E CA -1.006 55.369 56.400 -0.041 0.000 0.789 50 E CB 2.844 32.529 29.700 -0.024 0.000 1.246 50 E HN 0.697 nan 8.360 nan 0.000 0.427 51 I N 2.220 122.843 120.570 0.089 0.000 2.359 51 I HA 0.333 4.505 4.170 0.004 0.000 0.294 51 I C -0.233 175.940 176.117 0.094 0.000 0.987 51 I CA -1.148 60.245 61.300 0.155 0.000 1.225 51 I CB 1.553 39.644 38.000 0.152 0.000 1.366 51 I HN 0.475 nan 8.210 nan 0.000 0.466 52 V N 3.127 123.099 119.914 0.096 0.000 2.864 52 V HA 0.551 4.673 4.120 0.004 0.000 0.314 52 V C -0.752 175.375 176.094 0.056 0.000 1.073 52 V CA -0.779 61.558 62.300 0.060 0.000 0.956 52 V CB 1.964 33.816 31.823 0.048 0.000 1.023 52 V HN 0.622 nan 8.190 nan 0.000 0.435 53 Q N 2.466 122.286 119.800 0.034 0.000 2.340 53 Q HA 0.653 4.995 4.340 0.004 0.000 0.259 53 Q C 0.156 176.160 176.000 0.007 0.000 0.964 53 Q CA 0.129 55.946 55.803 0.022 0.000 0.900 53 Q CB 1.743 30.491 28.738 0.017 0.000 1.228 53 Q HN 1.151 nan 8.270 nan 0.000 0.449 54 G N 1.713 110.510 108.800 -0.004 0.000 3.016 54 G HA2 0.191 4.153 3.960 0.004 0.000 0.270 54 G HA3 0.191 4.153 3.960 0.004 0.000 0.270 54 G C 0.801 175.682 174.900 -0.031 0.000 1.352 54 G CA -0.580 44.508 45.100 -0.020 0.000 1.060 54 G HN 0.582 nan 8.290 nan 0.000 0.538 55 N N -0.445 118.231 118.700 -0.039 0.000 2.289 55 N HA -0.127 4.615 4.740 0.004 0.000 0.184 55 N C 1.397 176.871 175.510 -0.059 0.000 1.016 55 N CA 0.780 53.803 53.050 -0.044 0.000 0.872 55 N CB -0.073 38.389 38.487 -0.041 0.000 0.973 55 N HN 0.334 nan 8.380 nan 0.000 0.433 56 R N 0.338 120.790 120.500 -0.081 0.000 2.313 56 R HA 0.216 4.558 4.340 0.004 0.000 0.199 56 R C 0.913 177.151 176.300 -0.103 0.000 0.958 56 R CA 0.671 56.701 56.100 -0.115 0.000 1.047 56 R CB -0.448 29.745 30.300 -0.179 0.000 0.955 56 R HN 0.483 nan 8.270 nan 0.000 0.481 57 G N 1.501 110.265 108.800 -0.061 0.000 2.549 57 G HA2 -0.174 3.788 3.960 0.004 0.000 0.404 57 G HA3 -0.174 3.788 3.960 0.004 0.000 0.404 57 G C -2.930 171.967 174.900 -0.004 0.000 1.292 57 G CA -1.084 43.997 45.100 -0.033 0.000 0.935 57 G HN -0.048 nan 8.290 nan 0.000 0.512 58 P HA 0.386 nan 4.420 nan 0.000 0.275 58 P C -0.388 176.988 177.300 0.126 0.000 1.227 58 P CA 0.223 63.370 63.100 0.078 0.000 0.781 58 P CB 1.187 32.943 31.700 0.094 0.000 0.906 59 Q N 0.990 120.882 119.800 0.153 0.000 2.534 59 Q HA 0.749 5.091 4.340 0.004 0.000 0.290 59 Q C -1.503 174.608 176.000 0.184 0.000 0.991 59 Q CA -1.344 54.591 55.803 0.220 0.000 0.783 59 Q CB 1.259 30.163 28.738 0.277 0.000 1.470 59 Q HN 0.363 nan 8.270 nan 0.000 0.406 60 A N 0.619 123.526 122.820 0.144 0.000 2.371 60 A HA 0.762 5.084 4.320 0.004 0.000 0.257 60 A C -0.460 177.203 177.584 0.132 0.000 1.089 60 A CA 0.296 52.429 52.037 0.161 0.000 0.794 60 A CB 0.469 19.437 19.000 -0.052 0.000 1.029 60 A HN 0.888 nan 8.150 nan 0.000 0.488 61 A N 1.537 124.461 122.820 0.173 0.000 2.454 61 A HA 0.658 4.980 4.320 0.004 0.000 0.302 61 A C 0.244 177.899 177.584 0.119 0.000 1.079 61 A CA -0.284 51.818 52.037 0.108 0.000 0.731 61 A CB 0.561 19.610 19.000 0.081 0.000 1.299 61 A HN 1.833 nan 8.150 nan 0.000 0.413 62 N N -0.219 118.524 118.700 0.072 0.000 2.714 62 N HA -0.139 4.603 4.740 0.004 0.000 0.253 62 N C -0.666 174.897 175.510 0.089 0.000 1.024 62 N CA 0.962 54.050 53.050 0.063 0.000 0.726 62 N CB -1.209 37.308 38.487 0.050 0.000 0.908 62 N HN 0.657 nan 8.380 nan 0.000 0.542 63 V N 1.029 120.989 119.914 0.077 0.000 2.455 63 V HA 0.308 4.430 4.120 0.004 0.000 0.273 63 V C 0.665 176.783 176.094 0.039 0.000 1.045 63 V CA -0.394 61.954 62.300 0.079 0.000 0.976 63 V CB 1.396 33.223 31.823 0.006 0.000 0.993 63 V HN 0.126 nan 8.190 nan 0.000 0.475 64 V N 5.962 125.909 119.914 0.054 0.000 2.487 64 V HA 0.371 4.493 4.120 0.004 0.000 0.298 64 V C 0.075 176.181 176.094 0.021 0.000 1.028 64 V CA -1.180 61.136 62.300 0.027 0.000 0.860 64 V CB 1.858 33.699 31.823 0.031 0.000 0.991 64 V HN 0.821 nan 8.190 nan 0.000 0.427 65 K N 3.570 123.967 120.400 -0.006 0.000 2.298 65 K HA 0.333 4.655 4.320 0.004 0.000 0.280 65 K C 0.222 176.822 176.600 0.000 0.000 1.032 65 K CA -0.208 56.071 56.287 -0.014 0.000 0.958 65 K CB 1.169 33.647 32.500 -0.036 0.000 0.978 65 K HN 0.650 nan 8.250 nan 0.000 0.472 66 E N 0.000 120.204 120.200 0.006 0.000 2.725 66 E HA 0.000 4.352 4.350 0.004 0.000 0.291 66 E CA 0.000 56.405 56.400 0.009 0.000 0.976 66 E CB 0.000 29.710 29.700 0.016 0.000 0.812 66 E HN 0.000 nan 8.360 nan 0.000 0.440