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 1kvd_1_C DATA FIRST_RESID 19 DATA SEQUENCE WSLRWRMQKS TTIAAIAGcS GAATFGGLAG GIVGcIAAGI LAILQGFEVN DATA SEQUENCE WHNGGGGDRS NPV 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 19 W HA 0.000 nan 4.660 nan 0.000 0.303 19 W C 0.000 176.501 176.519 -0.029 0.000 1.175 19 W CA 0.000 57.320 57.345 -0.042 0.000 1.226 19 W CB 0.000 29.442 29.460 -0.030 0.000 1.126 20 S N 0.864 116.675 115.700 0.185 0.000 2.615 20 S HA 0.832 5.301 4.470 -0.001 0.000 0.269 20 S C -2.347 172.323 174.600 0.117 0.000 1.161 20 S CA -0.951 57.324 58.200 0.124 0.000 0.817 20 S CB 1.894 65.129 63.200 0.058 0.000 1.131 20 S HN 0.860 nan 8.310 nan 0.000 0.467 21 L N 1.408 122.717 121.223 0.144 0.000 2.325 21 L HA 0.676 5.015 4.340 -0.001 0.000 0.281 21 L C -0.216 176.772 176.870 0.196 0.000 1.004 21 L CA -0.431 54.520 54.840 0.185 0.000 0.823 21 L CB 1.469 43.672 42.059 0.240 0.000 1.236 21 L HN 0.875 nan 8.230 nan 0.000 0.415 22 R N 6.012 126.575 120.500 0.105 0.000 2.265 22 R HA 0.565 4.904 4.340 -0.001 0.000 0.319 22 R C -1.548 174.801 176.300 0.082 0.000 1.006 22 R CA -0.459 55.630 56.100 -0.018 0.000 0.880 22 R CB 0.828 31.093 30.300 -0.060 0.000 1.077 22 R HN 0.784 nan 8.270 nan 0.000 0.454 23 W N 3.452 124.754 121.300 0.004 0.000 3.118 23 W HA 0.508 5.167 4.660 -0.000 0.000 0.328 23 W C -1.527 174.996 176.519 0.006 0.000 1.239 23 W CA -1.255 56.095 57.345 0.008 0.000 1.176 23 W CB 0.751 30.222 29.460 0.018 0.000 1.433 23 W HN 0.576 nan 8.180 nan 0.000 0.562 24 R N 1.693 122.391 120.500 0.330 0.000 2.651 24 R HA 0.606 4.945 4.340 -0.001 0.000 0.278 24 R C -0.748 175.739 176.300 0.313 0.000 1.010 24 R CA -1.008 55.228 56.100 0.226 0.000 0.896 24 R CB 1.983 32.324 30.300 0.068 0.000 1.211 24 R HN 0.280 nan 8.270 nan 0.000 0.456 25 M N 2.865 122.637 119.600 0.288 0.000 2.162 25 M HA 0.091 4.570 4.480 -0.001 0.000 0.356 25 M C 0.836 177.204 176.300 0.112 0.000 1.303 25 M CA -0.137 55.276 55.300 0.188 0.000 1.116 25 M CB 1.214 33.912 32.600 0.163 0.000 1.632 25 M HN 0.858 nan 8.290 nan 0.000 0.469 26 Q N 3.188 123.039 119.800 0.085 0.000 2.163 26 Q HA 0.101 4.440 4.340 -0.001 0.000 0.198 26 Q C -0.110 175.918 176.000 0.046 0.000 0.954 26 Q CA 1.512 57.350 55.803 0.058 0.000 0.851 26 Q CB 0.655 29.422 28.738 0.050 0.000 0.928 26 Q HN 0.601 nan 8.270 nan 0.000 0.459 27 K N 0.044 120.471 120.400 0.045 0.000 2.553 27 K HA 0.465 4.784 4.320 -0.001 0.000 0.250 27 K C -1.532 175.088 176.600 0.033 0.000 0.953 27 K CA -0.348 55.960 56.287 0.035 0.000 0.800 27 K CB 1.852 34.367 32.500 0.026 0.000 1.243 27 K HN 0.029 nan 8.250 nan 0.000 0.435 28 S N 1.188 116.907 115.700 0.032 0.000 2.537 28 S HA 0.630 5.100 4.470 -0.001 0.000 0.301 28 S C -0.743 173.869 174.600 0.019 0.000 1.092 28 S CA -0.513 57.704 58.200 0.029 0.000 1.048 28 S CB 1.766 64.989 63.200 0.039 0.000 1.053 28 S HN 0.759 nan 8.310 nan 0.000 0.501 29 T N -1.526 113.036 114.554 0.013 0.000 2.787 29 T HA 0.572 4.921 4.350 -0.001 0.000 0.297 29 T C 0.179 174.883 174.700 0.007 0.000 1.221 29 T CA -0.425 61.680 62.100 0.009 0.000 1.006 29 T CB 1.236 70.108 68.868 0.006 0.000 1.328 29 T HN 0.485 nan 8.240 nan 0.000 0.509 30 T N -0.733 113.824 114.554 0.005 0.000 3.132 30 T HA 0.387 4.736 4.350 -0.001 0.000 0.274 30 T C 0.596 175.296 174.700 0.000 0.000 1.011 30 T CA -0.376 61.726 62.100 0.003 0.000 0.899 30 T CB -0.658 68.213 68.868 0.005 0.000 1.089 30 T HN 0.639 nan 8.240 nan 0.000 0.543 31 I N 2.336 122.906 120.570 -0.000 0.000 2.505 31 I HA 0.336 4.505 4.170 -0.001 0.000 0.287 31 I C 1.128 177.242 176.117 -0.005 0.000 1.104 31 I CA -0.368 60.931 61.300 -0.002 0.000 1.387 31 I CB 0.757 38.756 38.000 -0.001 0.000 1.404 31 I HN 0.284 nan 8.210 nan 0.000 0.528 32 A N 5.806 128.622 122.820 -0.006 0.000 2.535 32 A HA 0.517 4.837 4.320 -0.001 0.000 0.273 32 A C 1.096 178.674 177.584 -0.010 0.000 1.267 32 A CA -0.200 51.832 52.037 -0.009 0.000 0.940 32 A CB 0.103 19.098 19.000 -0.010 0.000 1.101 32 A HN 0.740 nan 8.150 nan 0.000 0.521 33 A N 1.049 123.864 122.820 -0.008 0.000 2.797 33 A HA 0.571 4.890 4.320 -0.001 0.000 0.296 33 A C -0.182 177.396 177.584 -0.009 0.000 1.580 33 A CA 0.260 52.292 52.037 -0.008 0.000 1.277 33 A CB -1.000 17.996 19.000 -0.006 0.000 1.101 33 A HN 0.436 nan 8.150 nan 0.000 0.562 34 I N 1.785 122.348 120.570 -0.012 0.000 2.499 34 I HA 0.440 4.609 4.170 -0.001 0.000 0.288 34 I C 0.727 176.836 176.117 -0.014 0.000 1.048 34 I CA -0.628 60.663 61.300 -0.014 0.000 1.062 34 I CB 1.924 39.913 38.000 -0.017 0.000 1.238 34 I HN 0.559 nan 8.210 nan 0.000 0.426 35 A N 4.203 127.015 122.820 -0.013 0.000 2.492 35 A HA 0.514 4.834 4.320 -0.001 0.000 0.236 35 A C 0.727 178.302 177.584 -0.016 0.000 1.078 35 A CA 0.462 52.491 52.037 -0.013 0.000 0.773 35 A CB -0.010 18.983 19.000 -0.012 0.000 1.023 35 A HN 0.871 nan 8.150 nan 0.000 0.504 36 G N -1.583 107.207 108.800 -0.016 0.000 2.588 36 G HA2 0.498 4.457 3.960 -0.001 0.000 0.281 36 G HA3 0.498 4.457 3.960 -0.001 0.000 0.281 36 G C 0.094 174.983 174.900 -0.019 0.000 1.236 36 G CA 0.209 45.298 45.100 -0.019 0.000 0.969 36 G HN 2.034 nan 8.290 nan 0.000 0.504 37 c N -2.546 116.041 118.600 -0.021 0.000 3.323 37 c HA 0.848 5.417 4.570 -0.001 0.000 0.324 37 c C 0.015 174.093 174.090 -0.020 0.000 1.428 37 c CA -0.870 55.447 56.329 -0.020 0.000 1.368 37 c CB 1.167 43.664 42.510 -0.022 0.000 1.731 37 c HN 0.701 nan 8.230 nan 0.000 0.455 38 S N -0.197 115.493 115.700 -0.016 0.000 2.578 38 S HA 0.659 5.128 4.470 -0.001 0.000 0.283 38 S C 0.756 175.347 174.600 -0.015 0.000 1.195 38 S CA 0.779 58.970 58.200 -0.015 0.000 1.050 38 S CB 0.996 64.189 63.200 -0.011 0.000 1.012 38 S HN 2.588 nan 8.310 nan 0.000 0.511 39 G N 1.595 110.386 108.800 -0.015 0.000 2.366 39 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.299 39 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.299 39 G C 0.191 175.074 174.900 -0.028 0.000 1.020 39 G CA -0.013 45.079 45.100 -0.013 0.000 1.026 39 G HN 1.123 nan 8.290 nan 0.000 0.512 40 A N -0.091 122.700 122.820 -0.047 0.000 2.511 40 A HA 0.727 5.047 4.320 -0.001 0.000 0.242 40 A C 1.205 178.709 177.584 -0.134 0.000 1.069 40 A CA 0.825 52.813 52.037 -0.081 0.000 0.763 40 A CB 0.393 19.347 19.000 -0.076 0.000 1.001 40 A HN 2.250 nan 8.150 nan 0.000 0.498 41 A N 1.988 124.665 122.820 -0.237 0.000 2.462 41 A HA 0.471 4.791 4.320 -0.001 0.000 0.243 41 A C 1.189 178.503 177.584 -0.449 0.000 1.076 41 A CA 0.604 52.351 52.037 -0.484 0.000 0.773 41 A CB -0.146 18.181 19.000 -1.121 0.000 1.010 41 A HN 1.743 nan 8.150 nan 0.000 0.493 42 T N -0.923 113.400 114.554 -0.385 0.000 3.170 42 T HA 0.401 4.751 4.350 -0.001 0.000 0.288 42 T C 0.008 174.631 174.700 -0.128 0.000 0.992 42 T CA -0.167 61.807 62.100 -0.209 0.000 0.909 42 T CB -0.815 68.001 68.868 -0.086 0.000 1.133 42 T HN 0.674 nan 8.240 nan 0.000 0.530 43 F N 0.684 120.636 119.950 0.004 0.000 2.362 43 F HA 0.736 5.263 4.527 -0.001 0.000 0.311 43 F C 1.325 177.132 175.800 0.011 0.000 1.161 43 F CA -1.110 56.895 58.000 0.008 0.000 1.085 43 F CB -0.429 38.576 39.000 0.008 0.000 1.311 43 F HN 0.159 nan 8.300 nan 0.000 0.524 44 G N -0.011 109.036 108.800 0.411 0.000 2.379 44 G HA2 0.181 4.140 3.960 -0.001 0.000 0.297 44 G HA3 0.181 4.140 3.960 -0.001 0.000 0.297 44 G C 1.074 176.059 174.900 0.142 0.000 1.004 44 G CA 0.729 45.994 45.100 0.275 0.000 0.921 44 G HN 2.431 nan 8.290 nan 0.000 0.511 45 G N -2.151 106.701 108.800 0.087 0.000 2.159 45 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.256 45 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.256 45 G C 0.554 175.453 174.900 -0.002 0.000 0.977 45 G CA 0.556 45.680 45.100 0.040 0.000 0.652 45 G HN 1.243 nan 8.290 nan 0.000 0.531 46 L N -0.320 120.874 121.223 -0.049 0.000 2.466 46 L HA 0.591 4.931 4.340 -0.001 0.000 0.257 46 L C 1.285 178.096 176.870 -0.098 0.000 1.189 46 L CA 0.154 54.930 54.840 -0.106 0.000 0.813 46 L CB 1.284 43.203 42.059 -0.233 0.000 1.118 46 L HN 0.311 nan 8.230 nan 0.000 0.471 47 A N 0.927 123.694 122.820 -0.089 0.000 2.643 47 A HA 0.591 4.910 4.320 -0.001 0.000 0.295 47 A C 0.530 178.068 177.584 -0.077 0.000 1.065 47 A CA 0.198 52.193 52.037 -0.070 0.000 0.986 47 A CB -0.101 18.874 19.000 -0.042 0.000 1.212 47 A HN 1.046 nan 8.150 nan 0.000 0.516 48 G N -0.424 108.310 108.800 -0.110 0.000 2.542 48 G HA2 0.412 4.371 3.960 -0.001 0.000 0.235 48 G HA3 0.412 4.371 3.960 -0.001 0.000 0.235 48 G C 1.162 176.013 174.900 -0.081 0.000 1.286 48 G CA 0.272 45.314 45.100 -0.097 0.000 0.904 48 G HN 2.582 nan 8.290 nan 0.000 0.577 49 G N -1.727 107.037 108.800 -0.061 0.000 2.752 49 G HA2 0.025 3.984 3.960 -0.001 0.000 0.234 49 G HA3 0.025 3.984 3.960 -0.001 0.000 0.234 49 G C 1.099 175.966 174.900 -0.054 0.000 1.367 49 G CA 0.515 45.586 45.100 -0.050 0.000 0.879 49 G HN 1.650 nan 8.290 nan 0.000 0.563 50 I N 0.103 120.646 120.570 -0.044 0.000 2.163 50 I HA -0.231 3.939 4.170 -0.001 0.000 0.243 50 I C 2.948 179.033 176.117 -0.054 0.000 1.085 50 I CA 1.886 63.161 61.300 -0.043 0.000 1.347 50 I CB -0.695 37.285 38.000 -0.033 0.000 1.044 50 I HN 0.387 nan 8.210 nan 0.000 0.408 51 V N 1.004 120.883 119.914 -0.059 0.000 2.287 51 V HA -0.248 3.872 4.120 -0.001 0.000 0.248 51 V C 2.604 178.639 176.094 -0.098 0.000 1.053 51 V CA 2.221 64.479 62.300 -0.070 0.000 1.027 51 V CB -1.573 30.212 31.823 -0.063 0.000 0.646 51 V HN 0.596 nan 8.190 nan 0.000 0.447 52 G N -1.298 107.431 108.800 -0.120 0.000 2.442 52 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.219 52 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.219 52 G C 1.702 176.520 174.900 -0.136 0.000 1.141 52 G CA 1.327 46.320 45.100 -0.179 0.000 0.763 52 G HN 0.542 nan 8.290 nan 0.000 0.554 53 c N 0.319 118.867 118.600 -0.086 0.000 2.440 53 c HA 0.096 4.665 4.570 -0.001 0.000 0.278 53 c C 2.844 176.909 174.090 -0.041 0.000 1.295 53 c CA 0.388 56.684 56.329 -0.055 0.000 1.738 53 c CB -0.886 41.599 42.510 -0.042 0.000 1.987 53 c HN 0.481 nan 8.230 nan 0.000 0.492 54 I N 1.458 121.999 120.570 -0.047 0.000 2.252 54 I HA -0.163 4.006 4.170 -0.001 0.000 0.245 54 I C 2.780 178.885 176.117 -0.019 0.000 1.102 54 I CA 1.570 62.848 61.300 -0.037 0.000 1.385 54 I CB -0.673 37.297 38.000 -0.050 0.000 1.064 54 I HN 0.251 nan 8.210 nan 0.000 0.414 55 A N 0.976 123.779 122.820 -0.029 0.000 1.902 55 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 55 A C 2.569 180.239 177.584 0.144 0.000 1.181 55 A CA 1.787 53.852 52.037 0.047 0.000 0.623 55 A CB -0.789 18.197 19.000 -0.023 0.000 0.818 55 A HN 0.421 nan 8.150 nan 0.000 0.443 56 A N -0.492 122.369 122.820 0.069 0.000 1.933 56 A HA 0.112 4.432 4.320 -0.001 0.000 0.218 56 A C 2.372 180.004 177.584 0.080 0.000 1.175 56 A CA 1.939 54.045 52.037 0.114 0.000 0.628 56 A CB -1.287 17.738 19.000 0.042 0.000 0.814 56 A HN 0.702 nan 8.150 nan 0.000 0.444 57 G N -0.099 108.725 108.800 0.040 0.000 2.402 57 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.216 57 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.216 57 G C 1.521 176.441 174.900 0.034 0.000 1.162 57 G CA 1.035 46.148 45.100 0.022 0.000 0.777 57 G HN 0.470 nan 8.290 nan 0.000 0.539 58 I N 0.133 120.731 120.570 0.047 0.000 2.226 58 I HA -0.113 4.057 4.170 -0.001 0.000 0.245 58 I C 2.568 178.729 176.117 0.074 0.000 1.100 58 I CA 0.542 61.876 61.300 0.057 0.000 1.374 58 I CB -0.182 37.843 38.000 0.041 0.000 1.057 58 I HN 0.174 nan 8.210 nan 0.000 0.413 59 L N 1.294 122.571 121.223 0.090 0.000 2.042 59 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 59 L C 2.564 179.451 176.870 0.028 0.000 1.076 59 L CA 2.184 57.060 54.840 0.060 0.000 0.749 59 L CB -0.728 41.384 42.059 0.089 0.000 0.893 59 L HN 0.185 nan 8.230 nan 0.000 0.432 60 A N -0.275 122.559 122.820 0.023 0.000 1.902 60 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 60 A C 2.267 179.822 177.584 -0.048 0.000 1.181 60 A CA 2.171 54.197 52.037 -0.018 0.000 0.623 60 A CB -0.897 18.091 19.000 -0.020 0.000 0.818 60 A HN 0.531 nan 8.150 nan 0.000 0.443 61 I N -0.487 120.069 120.570 -0.022 0.000 2.252 61 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 61 I C 2.381 178.526 176.117 0.046 0.000 1.102 61 I CA 0.951 62.220 61.300 -0.053 0.000 1.385 61 I CB -0.317 37.702 38.000 0.032 0.000 1.064 61 I HN 0.283 nan 8.210 nan 0.000 0.414 62 L N 0.106 121.417 121.223 0.146 0.000 2.042 62 L HA -0.272 4.067 4.340 -0.001 0.000 0.210 62 L C 2.696 179.638 176.870 0.120 0.000 1.076 62 L CA 1.612 56.597 54.840 0.243 0.000 0.749 62 L CB -0.584 41.593 42.059 0.197 0.000 0.893 62 L HN 0.328 nan 8.230 nan 0.000 0.432 63 Q N -0.550 119.248 119.800 -0.004 0.000 2.084 63 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 63 Q C 2.323 178.210 176.000 -0.188 0.000 0.978 63 Q CA 1.385 57.129 55.803 -0.098 0.000 0.844 63 Q CB -0.463 28.220 28.738 -0.092 0.000 0.898 63 Q HN 0.615 nan 8.270 nan 0.000 0.426 64 G N 0.448 109.132 108.800 -0.193 0.000 2.440 64 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.218 64 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.218 64 G C 0.898 175.597 174.900 -0.334 0.000 1.154 64 G CA 0.594 45.520 45.100 -0.292 0.000 0.767 64 G HN 0.236 nan 8.290 nan 0.000 0.552 65 F N 1.269 121.087 119.950 -0.219 0.000 2.748 65 F HA 0.179 4.706 4.527 -0.001 0.000 0.299 65 F C 2.424 177.745 175.800 -0.798 0.000 1.154 65 F CA 0.299 58.134 58.000 -0.276 0.000 1.446 65 F CB -0.055 38.944 39.000 -0.001 0.000 1.112 65 F HN 0.253 nan 8.300 nan 0.000 0.584 66 E N -0.274 119.353 120.200 -0.955 0.000 2.118 66 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 66 E C 2.437 178.212 176.600 -1.376 0.000 0.992 66 E CA 1.285 56.591 56.400 -1.823 0.000 0.804 66 E CB -0.409 28.634 29.700 -1.095 0.000 0.741 66 E HN 0.248 nan 8.360 nan 0.000 0.458 67 V N 1.521 121.052 119.914 -0.638 0.000 2.490 67 V HA -0.281 3.838 4.120 -0.001 0.000 0.250 67 V C 1.125 177.094 176.094 -0.209 0.000 1.061 67 V CA 2.158 64.269 62.300 -0.316 0.000 1.064 67 V CB -0.344 31.384 31.823 -0.158 0.000 0.670 67 V HN 0.281 nan 8.190 nan 0.000 0.461 68 N N -0.669 117.926 118.700 -0.174 0.000 2.376 68 N HA -0.095 4.645 4.740 -0.001 0.000 0.177 68 N C 1.465 177.036 175.510 0.103 0.000 1.024 68 N CA 1.450 54.514 53.050 0.023 0.000 0.893 68 N CB -0.230 38.356 38.487 0.166 0.000 0.980 68 N HN 0.875 nan 8.380 nan 0.000 0.439 69 W N -0.292 121.008 121.300 -0.001 0.000 2.640 69 W HA 0.229 4.889 4.660 -0.000 0.000 0.268 69 W C 1.337 177.935 176.519 0.132 0.000 1.263 69 W CA 0.393 57.764 57.345 0.042 0.000 1.344 69 W CB -0.782 28.718 29.460 0.066 0.000 1.093 69 W HN 0.089 nan 8.180 nan 0.000 0.603 70 H N 0.467 119.585 119.070 0.081 0.000 2.357 70 H HA -0.018 4.538 4.556 -0.001 0.000 0.301 70 H C 1.208 176.581 175.328 0.076 0.000 1.082 70 H CA 1.382 57.476 56.048 0.077 0.000 1.342 70 H CB 0.065 29.795 29.762 -0.054 0.000 1.389 70 H HN 0.156 nan 8.280 nan 0.000 0.511 71 N N -0.602 118.202 118.700 0.174 0.000 2.210 71 N HA 0.155 4.895 4.740 -0.001 0.000 0.203 71 N C 0.498 176.065 175.510 0.096 0.000 1.175 71 N CA 0.855 53.971 53.050 0.111 0.000 0.894 71 N CB 2.349 40.881 38.487 0.074 0.000 1.041 71 N HN 0.387 nan 8.380 nan 0.000 0.506 72 G N -0.064 108.802 108.800 0.110 0.000 2.603 72 G HA2 0.365 4.324 3.960 -0.001 0.000 0.686 72 G HA3 0.365 4.324 3.960 -0.001 0.000 0.686 72 G C -0.057 174.893 174.900 0.083 0.000 1.286 72 G CA -0.237 44.921 45.100 0.097 0.000 0.871 72 G HN 0.688 nan 8.290 nan 0.000 0.568 73 G N -1.630 107.216 108.800 0.076 0.000 2.685 73 G HA2 0.598 4.557 3.960 -0.001 0.000 0.387 73 G HA3 0.598 4.557 3.960 -0.001 0.000 0.387 73 G C 0.876 175.830 174.900 0.090 0.000 1.324 73 G CA 0.780 45.925 45.100 0.074 0.000 0.878 73 G HN 2.935 nan 8.290 nan 0.000 0.527 74 G N -2.337 106.526 108.800 0.106 0.000 2.634 74 G HA2 1.102 5.061 3.960 -0.001 0.000 0.309 74 G HA3 1.102 5.061 3.960 -0.001 0.000 0.309 74 G C 0.183 175.201 174.900 0.196 0.000 1.299 74 G CA 1.049 46.241 45.100 0.154 0.000 0.798 74 G HN 2.781 nan 8.290 nan 0.000 0.490 75 G N -1.203 107.753 108.800 0.259 0.000 2.345 75 G HA2 0.436 4.396 3.960 -0.001 0.000 0.285 75 G HA3 0.436 4.396 3.960 -0.001 0.000 0.285 75 G C -2.395 172.664 174.900 0.264 0.000 1.297 75 G CA -0.515 44.702 45.100 0.195 0.000 0.875 75 G HN 0.644 nan 8.290 nan 0.000 0.506 76 D N 0.785 121.273 120.400 0.146 0.000 2.408 76 D HA 0.620 5.260 4.640 -0.001 0.000 0.243 76 D C 0.101 176.407 176.300 0.010 0.000 1.075 76 D CA -0.175 53.898 54.000 0.122 0.000 0.832 76 D CB 1.670 42.515 40.800 0.074 0.000 1.162 76 D HN 0.444 nan 8.370 nan 0.000 0.515 77 R N 0.850 121.325 120.500 -0.042 0.000 2.637 77 R HA 0.699 5.039 4.340 -0.001 0.000 0.291 77 R C -0.163 176.087 176.300 -0.083 0.000 0.963 77 R CA -0.767 55.223 56.100 -0.183 0.000 0.901 77 R CB 1.933 31.915 30.300 -0.530 0.000 1.160 77 R HN 0.533 nan 8.270 nan 0.000 0.457 78 S N 0.947 116.601 115.700 -0.078 0.000 2.709 78 S HA 0.621 5.091 4.470 -0.001 0.000 0.302 78 S C -0.825 173.747 174.600 -0.047 0.000 1.127 78 S CA -0.906 57.270 58.200 -0.040 0.000 0.905 78 S CB 2.184 65.368 63.200 -0.026 0.000 1.151 78 S HN 0.655 nan 8.310 nan 0.000 0.510 79 N N 0.596 119.280 118.700 -0.028 0.000 2.452 79 N HA 0.537 5.277 4.740 -0.001 0.000 0.277 79 N C -3.097 172.403 175.510 -0.017 0.000 1.078 79 N CA -1.046 51.988 53.050 -0.026 0.000 0.947 79 N CB 1.651 40.125 38.487 -0.022 0.000 1.655 79 N HN 0.628 nan 8.380 nan 0.000 0.490 80 P HA 0.173 nan 4.420 nan 0.000 0.268 80 P C -0.959 176.333 177.300 -0.013 0.000 1.208 80 P CA -0.230 62.862 63.100 -0.014 0.000 0.777 80 P CB 1.008 32.699 31.700 -0.015 0.000 0.875 81 V N 0.000 119.906 119.914 -0.013 0.000 2.409 81 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 81 V CA 0.000 62.291 62.300 -0.016 0.000 1.235 81 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 81 V HN 0.000 nan 8.190 nan 0.000 0.556