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 1kve_1_A 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 0.000 176.500 176.519 -0.031 0.000 1.175 19 W CA 0.000 57.319 57.345 -0.043 0.000 1.226 19 W CB 0.000 29.440 29.460 -0.034 0.000 1.126 20 S N 0.888 116.697 115.700 0.182 0.000 2.625 20 S HA 0.866 5.336 4.470 -0.000 0.000 0.271 20 S C -2.220 172.448 174.600 0.114 0.000 1.161 20 S CA -0.964 57.309 58.200 0.121 0.000 0.820 20 S CB 2.140 65.374 63.200 0.056 0.000 1.137 20 S HN 0.780 nan 8.310 nan 0.000 0.470 21 L N 1.416 122.721 121.223 0.137 0.000 2.342 21 L HA 0.626 4.966 4.340 -0.000 0.000 0.276 21 L C -0.262 176.721 176.870 0.189 0.000 0.997 21 L CA -0.441 54.503 54.840 0.174 0.000 0.838 21 L CB 1.433 43.632 42.059 0.233 0.000 1.224 21 L HN 0.876 nan 8.230 nan 0.000 0.416 22 R N 6.066 126.620 120.500 0.091 0.000 2.265 22 R HA 0.525 4.864 4.340 -0.000 0.000 0.319 22 R C -1.466 174.868 176.300 0.057 0.000 1.006 22 R CA -0.435 55.649 56.100 -0.028 0.000 0.880 22 R CB 0.720 30.983 30.300 -0.063 0.000 1.077 22 R HN 0.773 nan 8.270 nan 0.000 0.454 23 W N 3.868 125.170 121.300 0.003 0.000 3.062 23 W HA 0.546 5.206 4.660 -0.000 0.000 0.336 23 W C -1.452 175.071 176.519 0.006 0.000 1.224 23 W CA -1.287 56.062 57.345 0.007 0.000 1.159 23 W CB 0.764 30.234 29.460 0.017 0.000 1.454 23 W HN 0.570 nan 8.180 nan 0.000 0.569 24 R N 1.389 122.105 120.500 0.360 0.000 2.668 24 R HA 0.585 4.925 4.340 -0.000 0.000 0.272 24 R C -0.885 175.607 176.300 0.321 0.000 1.019 24 R CA -1.025 55.228 56.100 0.256 0.000 0.894 24 R CB 1.894 32.238 30.300 0.073 0.000 1.228 24 R HN 0.312 nan 8.270 nan 0.000 0.460 25 M N 2.757 122.528 119.600 0.285 0.000 2.120 25 M HA 0.119 4.599 4.480 -0.000 0.000 0.354 25 M C 1.030 177.395 176.300 0.110 0.000 1.287 25 M CA 0.117 55.525 55.300 0.181 0.000 1.103 25 M CB 1.217 33.911 32.600 0.157 0.000 1.623 25 M HN 0.870 nan 8.290 nan 0.000 0.471 26 Q N 2.894 122.744 119.800 0.084 0.000 2.163 26 Q HA 0.031 4.371 4.340 -0.000 0.000 0.198 26 Q C -0.008 176.020 176.000 0.045 0.000 0.954 26 Q CA 1.175 57.013 55.803 0.057 0.000 0.851 26 Q CB 0.714 29.481 28.738 0.049 0.000 0.928 26 Q HN 0.617 nan 8.270 nan 0.000 0.459 27 K N 0.581 121.008 120.400 0.044 0.000 2.541 27 K HA 0.324 4.644 4.320 -0.000 0.000 0.250 27 K C -1.686 174.934 176.600 0.032 0.000 0.950 27 K CA -0.294 56.013 56.287 0.033 0.000 0.805 27 K CB 2.029 34.543 32.500 0.025 0.000 1.166 27 K HN -0.087 nan 8.250 nan 0.000 0.430 28 S N 1.601 117.320 115.700 0.032 0.000 2.501 28 S HA 0.550 5.020 4.470 -0.000 0.000 0.301 28 S C -0.559 174.052 174.600 0.019 0.000 1.096 28 S CA -0.587 57.631 58.200 0.029 0.000 1.063 28 S CB 1.721 64.944 63.200 0.039 0.000 1.042 28 S HN 0.766 nan 8.310 nan 0.000 0.494 29 T N -1.509 113.053 114.554 0.013 0.000 2.838 29 T HA 0.618 4.968 4.350 -0.000 0.000 0.292 29 T C 0.276 174.980 174.700 0.007 0.000 1.113 29 T CA -0.458 61.648 62.100 0.009 0.000 1.008 29 T CB 1.392 70.264 68.868 0.006 0.000 1.259 29 T HN 0.491 nan 8.240 nan 0.000 0.520 30 T N -0.964 113.593 114.554 0.005 0.000 3.132 30 T HA 0.389 4.739 4.350 -0.000 0.000 0.274 30 T C 0.468 175.168 174.700 0.000 0.000 1.011 30 T CA -0.372 61.730 62.100 0.003 0.000 0.899 30 T CB -0.682 68.189 68.868 0.005 0.000 1.089 30 T HN 0.619 nan 8.240 nan 0.000 0.543 31 I N 2.344 122.914 120.570 -0.000 0.000 2.436 31 I HA 0.356 4.526 4.170 -0.000 0.000 0.289 31 I C 1.322 177.436 176.117 -0.006 0.000 1.083 31 I CA -0.438 60.861 61.300 -0.002 0.000 1.372 31 I CB 0.902 38.901 38.000 -0.001 0.000 1.408 31 I HN 0.301 nan 8.210 nan 0.000 0.516 32 A N 5.714 128.531 122.820 -0.006 0.000 2.348 32 A HA 0.419 4.739 4.320 -0.000 0.000 0.224 32 A C 1.393 178.971 177.584 -0.010 0.000 1.227 32 A CA -0.003 52.029 52.037 -0.009 0.000 0.885 32 A CB 0.074 19.069 19.000 -0.009 0.000 0.933 32 A HN 0.739 nan 8.150 nan 0.000 0.506 33 A N 0.940 123.755 122.820 -0.008 0.000 2.897 33 A HA 0.498 4.818 4.320 -0.000 0.000 0.287 33 A C -0.101 177.477 177.584 -0.010 0.000 1.748 33 A CA 0.383 52.415 52.037 -0.008 0.000 1.397 33 A CB -1.104 17.893 19.000 -0.006 0.000 1.049 33 A HN 0.418 nan 8.150 nan 0.000 0.592 34 I N 1.561 122.124 120.570 -0.012 0.000 2.498 34 I HA 0.465 4.634 4.170 -0.000 0.000 0.290 34 I C 0.696 176.804 176.117 -0.015 0.000 1.032 34 I CA -0.595 60.697 61.300 -0.014 0.000 1.073 34 I CB 2.011 40.001 38.000 -0.018 0.000 1.251 34 I HN 0.539 nan 8.210 nan 0.000 0.426 35 A N 4.154 126.965 122.820 -0.014 0.000 2.406 35 A HA 0.598 4.918 4.320 -0.000 0.000 0.243 35 A C 0.669 178.243 177.584 -0.017 0.000 1.082 35 A CA 0.238 52.267 52.037 -0.014 0.000 0.786 35 A CB 0.098 19.090 19.000 -0.013 0.000 1.029 35 A HN 0.858 nan 8.150 nan 0.000 0.495 36 G N -1.432 107.357 108.800 -0.017 0.000 2.588 36 G HA2 0.472 4.432 3.960 -0.000 0.000 0.278 36 G HA3 0.472 4.432 3.960 -0.000 0.000 0.278 36 G C 0.181 175.069 174.900 -0.020 0.000 1.307 36 G CA 0.285 45.373 45.100 -0.021 0.000 1.016 36 G HN 1.996 nan 8.290 nan 0.000 0.503 37 c N -2.960 115.626 118.600 -0.023 0.000 3.336 37 c HA 0.846 5.415 4.570 -0.000 0.000 0.339 37 c C -0.055 174.023 174.090 -0.021 0.000 1.468 37 c CA -0.911 55.405 56.329 -0.021 0.000 1.287 37 c CB 1.173 43.669 42.510 -0.023 0.000 1.682 37 c HN 0.731 nan 8.230 nan 0.000 0.451 38 S N -0.278 115.411 115.700 -0.018 0.000 2.525 38 S HA 0.673 5.143 4.470 -0.000 0.000 0.290 38 S C 0.719 175.309 174.600 -0.017 0.000 1.152 38 S CA 0.610 58.800 58.200 -0.016 0.000 1.072 38 S CB 0.978 64.170 63.200 -0.012 0.000 1.027 38 S HN 2.628 nan 8.310 nan 0.000 0.500 39 G N 1.312 110.102 108.800 -0.018 0.000 2.295 39 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.287 39 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.287 39 G C 0.224 175.103 174.900 -0.034 0.000 1.055 39 G CA -0.177 44.913 45.100 -0.017 0.000 0.922 39 G HN 1.228 nan 8.290 nan 0.000 0.503 40 A N -0.229 122.560 122.820 -0.052 0.000 2.565 40 A HA 0.629 4.949 4.320 -0.000 0.000 0.237 40 A C 1.277 178.777 177.584 -0.141 0.000 1.053 40 A CA 1.020 53.005 52.037 -0.087 0.000 0.755 40 A CB 0.255 19.206 19.000 -0.081 0.000 0.980 40 A HN 2.262 nan 8.150 nan 0.000 0.506 41 A N 2.322 124.994 122.820 -0.247 0.000 2.462 41 A HA 0.459 4.779 4.320 -0.000 0.000 0.243 41 A C 1.312 178.622 177.584 -0.458 0.000 1.076 41 A CA 0.542 52.282 52.037 -0.494 0.000 0.773 41 A CB -0.106 18.211 19.000 -1.138 0.000 1.010 41 A HN 1.703 nan 8.150 nan 0.000 0.493 42 T N -0.691 113.636 114.554 -0.379 0.000 3.040 42 T HA 0.327 4.677 4.350 -0.000 0.000 0.266 42 T C 0.271 174.890 174.700 -0.135 0.000 1.005 42 T CA -0.009 61.968 62.100 -0.205 0.000 0.906 42 T CB -0.646 68.176 68.868 -0.078 0.000 1.082 42 T HN 0.620 nan 8.240 nan 0.000 0.531 43 F N 1.349 121.301 119.950 0.003 0.000 2.426 43 F HA 0.634 5.161 4.527 -0.000 0.000 0.309 43 F C 1.504 177.310 175.800 0.010 0.000 1.246 43 F CA -0.870 57.134 58.000 0.007 0.000 1.229 43 F CB -0.686 38.319 39.000 0.008 0.000 1.255 43 F HN 0.158 nan 8.300 nan 0.000 0.558 44 G N -0.211 108.800 108.800 0.352 0.000 2.361 44 G HA2 0.139 4.099 3.960 -0.000 0.000 0.294 44 G HA3 0.139 4.099 3.960 -0.000 0.000 0.294 44 G C 1.065 176.029 174.900 0.108 0.000 1.004 44 G CA 0.702 45.937 45.100 0.225 0.000 0.870 44 G HN 2.435 nan 8.290 nan 0.000 0.510 45 G N -2.688 106.151 108.800 0.066 0.000 2.143 45 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.248 45 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.248 45 G C 0.286 175.180 174.900 -0.011 0.000 0.991 45 G CA 0.427 45.542 45.100 0.026 0.000 0.689 45 G HN 1.198 nan 8.290 nan 0.000 0.522 46 L N 0.439 121.629 121.223 -0.056 0.000 2.371 46 L HA 0.668 5.008 4.340 -0.000 0.000 0.272 46 L C 1.256 178.071 176.870 -0.092 0.000 1.124 46 L CA 0.408 55.187 54.840 -0.101 0.000 0.816 46 L CB 1.309 43.241 42.059 -0.211 0.000 1.129 46 L HN 0.499 nan 8.230 nan 0.000 0.448 47 A N 2.800 125.575 122.820 -0.074 0.000 2.988 47 A HA 0.558 4.878 4.320 -0.000 0.000 0.288 47 A C 1.164 178.706 177.584 -0.070 0.000 1.385 47 A CA 0.269 52.271 52.037 -0.058 0.000 1.001 47 A CB -1.239 17.738 19.000 -0.039 0.000 1.071 47 A HN 1.031 nan 8.150 nan 0.000 0.608 48 G N 0.214 108.952 108.800 -0.103 0.000 2.596 48 G HA2 0.186 4.145 3.960 -0.000 0.000 0.295 48 G HA3 0.186 4.145 3.960 -0.000 0.000 0.295 48 G C 1.346 176.193 174.900 -0.088 0.000 1.240 48 G CA 0.495 45.533 45.100 -0.103 0.000 0.985 48 G HN 2.589 nan 8.290 nan 0.000 0.555 49 G N -2.146 106.615 108.800 -0.066 0.000 2.697 49 G HA2 0.061 4.020 3.960 -0.000 0.000 0.240 49 G HA3 0.061 4.020 3.960 -0.000 0.000 0.240 49 G C 0.856 175.721 174.900 -0.058 0.000 1.346 49 G CA 0.534 45.602 45.100 -0.053 0.000 0.887 49 G HN 1.552 nan 8.290 nan 0.000 0.569 50 I N 0.290 120.831 120.570 -0.047 0.000 2.208 50 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 50 I C 3.166 179.250 176.117 -0.055 0.000 1.097 50 I CA 1.892 63.165 61.300 -0.045 0.000 1.363 50 I CB -1.593 36.387 38.000 -0.034 0.000 1.051 50 I HN 0.371 nan 8.210 nan 0.000 0.413 51 V N 1.216 121.093 119.914 -0.060 0.000 2.343 51 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 51 V C 2.665 178.700 176.094 -0.098 0.000 1.051 51 V CA 1.974 64.232 62.300 -0.071 0.000 1.036 51 V CB -1.434 30.351 31.823 -0.063 0.000 0.654 51 V HN 0.514 nan 8.190 nan 0.000 0.451 52 G N -1.409 107.318 108.800 -0.121 0.000 2.408 52 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 52 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 52 G C 1.713 176.530 174.900 -0.138 0.000 1.150 52 G CA 1.206 46.196 45.100 -0.183 0.000 0.776 52 G HN 0.531 nan 8.290 nan 0.000 0.542 53 c N 0.307 118.854 118.600 -0.089 0.000 2.429 53 c HA 0.051 4.620 4.570 -0.000 0.000 0.277 53 c C 2.832 176.895 174.090 -0.046 0.000 1.262 53 c CA 0.472 56.766 56.329 -0.058 0.000 1.733 53 c CB -0.921 41.563 42.510 -0.044 0.000 2.010 53 c HN 0.481 nan 8.230 nan 0.000 0.483 54 I N 1.438 121.977 120.570 -0.051 0.000 2.179 54 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 54 I C 2.781 178.883 176.117 -0.025 0.000 1.088 54 I CA 1.640 62.916 61.300 -0.040 0.000 1.357 54 I CB -0.623 37.345 38.000 -0.053 0.000 1.051 54 I HN 0.267 nan 8.210 nan 0.000 0.409 55 A N 0.792 123.590 122.820 -0.037 0.000 1.908 55 A HA -0.202 4.117 4.320 -0.000 0.000 0.218 55 A C 2.531 180.186 177.584 0.118 0.000 1.181 55 A CA 1.996 54.050 52.037 0.029 0.000 0.627 55 A CB -0.892 18.083 19.000 -0.041 0.000 0.818 55 A HN 0.446 nan 8.150 nan 0.000 0.445 56 A N -0.643 122.204 122.820 0.045 0.000 1.972 56 A HA 0.144 4.464 4.320 -0.000 0.000 0.219 56 A C 2.357 179.987 177.584 0.076 0.000 1.169 56 A CA 1.869 53.968 52.037 0.104 0.000 0.635 56 A CB -1.228 17.790 19.000 0.029 0.000 0.810 56 A HN 0.704 nan 8.150 nan 0.000 0.446 57 G N -0.030 108.793 108.800 0.038 0.000 2.402 57 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.216 57 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.216 57 G C 1.516 176.438 174.900 0.036 0.000 1.162 57 G CA 1.041 46.154 45.100 0.022 0.000 0.777 57 G HN 0.463 nan 8.290 nan 0.000 0.539 58 I N 0.129 120.728 120.570 0.049 0.000 2.252 58 I HA -0.107 4.062 4.170 -0.000 0.000 0.245 58 I C 2.569 178.734 176.117 0.081 0.000 1.102 58 I CA 0.559 61.896 61.300 0.061 0.000 1.385 58 I CB -0.182 37.843 38.000 0.041 0.000 1.064 58 I HN 0.176 nan 8.210 nan 0.000 0.414 59 L N 1.197 122.480 121.223 0.099 0.000 2.012 59 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 59 L C 2.552 179.444 176.870 0.036 0.000 1.073 59 L CA 2.215 57.100 54.840 0.075 0.000 0.748 59 L CB -0.652 41.471 42.059 0.107 0.000 0.891 59 L HN 0.192 nan 8.230 nan 0.000 0.431 60 A N -0.364 122.474 122.820 0.028 0.000 1.902 60 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 60 A C 2.266 179.823 177.584 -0.045 0.000 1.181 60 A CA 2.015 54.043 52.037 -0.015 0.000 0.623 60 A CB -0.864 18.125 19.000 -0.019 0.000 0.818 60 A HN 0.533 nan 8.150 nan 0.000 0.443 61 I N -0.368 120.193 120.570 -0.014 0.000 2.179 61 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 61 I C 2.392 178.546 176.117 0.060 0.000 1.088 61 I CA 1.148 62.430 61.300 -0.029 0.000 1.357 61 I CB -0.376 37.661 38.000 0.062 0.000 1.051 61 I HN 0.297 nan 8.210 nan 0.000 0.409 62 L N 0.074 121.388 121.223 0.151 0.000 2.042 62 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 62 L C 2.674 179.604 176.870 0.099 0.000 1.076 62 L CA 1.612 56.595 54.840 0.239 0.000 0.749 62 L CB -0.673 41.514 42.059 0.212 0.000 0.893 62 L HN 0.326 nan 8.230 nan 0.000 0.432 63 Q N -0.422 119.366 119.800 -0.020 0.000 2.124 63 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 63 Q C 2.330 178.200 176.000 -0.217 0.000 0.977 63 Q CA 1.406 57.136 55.803 -0.122 0.000 0.850 63 Q CB -0.416 28.260 28.738 -0.102 0.000 0.901 63 Q HN 0.629 nan 8.270 nan 0.000 0.429 64 G N 0.203 108.873 108.800 -0.216 0.000 2.418 64 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.217 64 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.217 64 G C 0.925 175.604 174.900 -0.370 0.000 1.158 64 G CA 0.463 45.377 45.100 -0.312 0.000 0.771 64 G HN 0.231 nan 8.290 nan 0.000 0.545 65 F N 1.467 121.277 119.950 -0.232 0.000 2.451 65 F HA 0.098 4.625 4.527 -0.000 0.000 0.299 65 F C 2.521 177.839 175.800 -0.805 0.000 1.101 65 F CA 0.663 58.496 58.000 -0.279 0.000 1.436 65 F CB -0.192 38.815 39.000 0.011 0.000 1.074 65 F HN 0.265 nan 8.300 nan 0.000 0.553 66 E N -0.279 119.297 120.200 -1.040 0.000 2.097 66 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 66 E C 2.439 178.208 176.600 -1.386 0.000 1.000 66 E CA 1.522 56.788 56.400 -1.890 0.000 0.804 66 E CB -0.580 28.416 29.700 -1.172 0.000 0.740 66 E HN 0.276 nan 8.360 nan 0.000 0.454 67 V N 1.602 121.120 119.914 -0.660 0.000 2.490 67 V HA -0.285 3.835 4.120 -0.000 0.000 0.250 67 V C 1.163 177.142 176.094 -0.191 0.000 1.061 67 V CA 2.235 64.346 62.300 -0.315 0.000 1.064 67 V CB -0.357 31.369 31.823 -0.162 0.000 0.670 67 V HN 0.269 nan 8.190 nan 0.000 0.461 68 N N -0.658 117.948 118.700 -0.156 0.000 2.376 68 N HA -0.085 4.655 4.740 -0.000 0.000 0.177 68 N C 1.456 177.048 175.510 0.137 0.000 1.024 68 N CA 1.454 54.536 53.050 0.053 0.000 0.893 68 N CB -0.248 38.361 38.487 0.203 0.000 0.980 68 N HN 0.877 nan 8.380 nan 0.000 0.439 69 W N -0.269 121.050 121.300 0.032 0.000 2.640 69 W HA 0.221 4.881 4.660 -0.000 0.000 0.268 69 W C 1.335 177.943 176.519 0.149 0.000 1.263 69 W CA 0.440 57.827 57.345 0.071 0.000 1.344 69 W CB -0.816 28.698 29.460 0.091 0.000 1.093 69 W HN 0.097 nan 8.180 nan 0.000 0.603 70 H N 0.463 119.576 119.070 0.072 0.000 2.357 70 H HA -0.006 4.549 4.556 -0.000 0.000 0.301 70 H C 1.086 176.462 175.328 0.081 0.000 1.082 70 H CA 1.367 57.462 56.048 0.078 0.000 1.342 70 H CB 0.059 29.794 29.762 -0.046 0.000 1.389 70 H HN 0.160 nan 8.280 nan 0.000 0.511 71 N N -0.476 118.332 118.700 0.180 0.000 2.159 71 N HA 0.153 4.893 4.740 -0.000 0.000 0.217 71 N C 0.372 175.943 175.510 0.101 0.000 1.223 71 N CA 0.774 53.894 53.050 0.117 0.000 0.896 71 N CB 2.404 40.939 38.487 0.080 0.000 1.064 71 N HN 0.381 nan 8.380 nan 0.000 0.518 72 G N 0.258 109.130 108.800 0.120 0.000 2.712 72 G HA2 0.320 4.280 3.960 -0.000 0.000 0.683 72 G HA3 0.320 4.280 3.960 -0.000 0.000 0.683 72 G C -0.074 174.882 174.900 0.094 0.000 1.320 72 G CA -0.228 44.937 45.100 0.108 0.000 0.847 72 G HN 0.723 nan 8.290 nan 0.000 0.553 73 G N -1.839 107.013 108.800 0.087 0.000 2.619 73 G HA2 0.628 4.588 3.960 -0.000 0.000 0.686 73 G HA3 0.628 4.588 3.960 -0.000 0.000 0.686 73 G C 0.605 175.570 174.900 0.107 0.000 1.256 73 G CA 0.712 45.862 45.100 0.083 0.000 0.826 73 G HN 2.710 nan 8.290 nan 0.000 0.619 74 G N -1.411 107.454 108.800 0.109 0.000 3.105 74 G HA2 1.191 5.151 3.960 -0.000 0.000 0.277 74 G HA3 1.191 5.151 3.960 -0.000 0.000 0.277 74 G C 0.250 175.268 174.900 0.196 0.000 1.375 74 G CA 0.469 45.652 45.100 0.139 0.000 0.962 74 G HN 2.597 nan 8.290 nan 0.000 0.541 75 G N -1.191 107.756 108.800 0.244 0.000 2.337 75 G HA2 0.411 4.371 3.960 -0.000 0.000 0.298 75 G HA3 0.411 4.371 3.960 -0.000 0.000 0.298 75 G C -2.383 172.687 174.900 0.284 0.000 1.335 75 G CA -0.730 44.494 45.100 0.207 0.000 0.875 75 G HN 0.578 nan 8.290 nan 0.000 0.579 76 D N 0.582 121.075 120.400 0.155 0.000 2.408 76 D HA 0.628 5.268 4.640 -0.000 0.000 0.243 76 D C 0.186 176.497 176.300 0.018 0.000 1.075 76 D CA -0.153 53.925 54.000 0.129 0.000 0.832 76 D CB 1.631 42.477 40.800 0.078 0.000 1.162 76 D HN 0.451 nan 8.370 nan 0.000 0.515 77 R N 0.841 121.332 120.500 -0.015 0.000 2.670 77 R HA 0.717 5.057 4.340 -0.000 0.000 0.289 77 R C -0.301 175.957 176.300 -0.070 0.000 0.965 77 R CA -0.797 55.199 56.100 -0.172 0.000 0.899 77 R CB 1.983 31.968 30.300 -0.524 0.000 1.173 77 R HN 0.522 nan 8.270 nan 0.000 0.456 78 S N 1.030 116.686 115.700 -0.074 0.000 2.634 78 S HA 0.628 5.098 4.470 -0.000 0.000 0.296 78 S C -0.881 173.692 174.600 -0.044 0.000 1.104 78 S CA -0.856 57.322 58.200 -0.037 0.000 0.920 78 S CB 2.218 65.403 63.200 -0.024 0.000 1.111 78 S HN 0.649 nan 8.310 nan 0.000 0.493 79 N N 0.222 118.907 118.700 -0.025 0.000 2.431 79 N HA 0.602 5.342 4.740 -0.000 0.000 0.275 79 N C -3.198 172.303 175.510 -0.015 0.000 1.091 79 N CA -1.046 51.990 53.050 -0.023 0.000 0.922 79 N CB 1.580 40.056 38.487 -0.018 0.000 1.666 79 N HN 0.563 nan 8.380 nan 0.000 0.484 80 P HA 0.175 nan 4.420 nan 0.000 0.268 80 P C -1.109 176.183 177.300 -0.013 0.000 1.205 80 P CA -0.322 62.770 63.100 -0.014 0.000 0.771 80 P CB 0.865 32.556 31.700 -0.015 0.000 0.858 81 V N 0.000 119.906 119.914 -0.014 0.000 2.409 81 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 81 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 81 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 81 V HN 0.000 nan 8.190 nan 0.000 0.556