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 3ltd_1_A DATA FIRST_RESID 5 DATA SEQUENCE DDDDKKTNWL KRIYRVRPCV KCKVAPRDWK VKNKHLRIYN MCKTCFNNSI DATA SEQUENCE DIGDDTYHGH VDWLMYADS 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 5 D HA 0.000 nan 4.640 nan 0.000 0.000 5 D C 0.000 176.312 176.300 0.020 0.000 0.000 5 D CA 0.000 54.007 54.000 0.011 0.000 0.000 5 D CB 0.000 40.806 40.800 0.009 0.000 0.000 6 D N 1.469 121.887 120.400 0.031 0.000 2.149 6 D HA -0.092 4.549 4.640 0.001 0.000 0.201 6 D C 1.036 177.372 176.300 0.060 0.000 0.972 6 D CA 0.754 54.782 54.000 0.047 0.000 0.835 6 D CB 0.270 41.099 40.800 0.049 0.000 0.966 6 D HN 0.439 nan 8.370 nan 0.000 0.476 7 D N 0.586 121.025 120.400 0.064 0.000 2.265 7 D HA -0.117 4.524 4.640 0.001 0.000 0.208 7 D C 1.226 177.552 176.300 0.042 0.000 0.977 7 D CA 0.757 54.806 54.000 0.081 0.000 0.871 7 D CB -0.027 40.840 40.800 0.112 0.000 0.925 7 D HN 0.169 nan 8.370 nan 0.000 0.485 8 D N -0.237 120.177 120.400 0.023 0.000 2.249 8 D HA -0.001 4.640 4.640 0.001 0.000 0.205 8 D C 1.900 178.192 176.300 -0.014 0.000 0.962 8 D CA 0.444 54.440 54.000 -0.007 0.000 0.860 8 D CB 0.166 40.956 40.800 -0.017 0.000 0.955 8 D HN 0.161 nan 8.370 nan 0.000 0.505 9 K N 0.524 120.935 120.400 0.017 0.000 2.025 9 K HA -0.151 4.170 4.320 0.001 0.000 0.207 9 K C 1.967 178.639 176.600 0.121 0.000 1.049 9 K CA 1.003 57.315 56.287 0.040 0.000 0.933 9 K CB 0.049 32.604 32.500 0.091 0.000 0.714 9 K HN -0.103 nan 8.250 nan 0.000 0.438 10 K N 1.039 121.513 120.400 0.124 0.000 2.009 10 K HA -0.125 4.196 4.320 0.001 0.000 0.210 10 K C 1.951 178.580 176.600 0.048 0.000 1.049 10 K CA 2.190 58.550 56.287 0.122 0.000 0.929 10 K CB -0.675 31.866 32.500 0.069 0.000 0.714 10 K HN -0.002 nan 8.250 nan 0.000 0.440 11 T N 1.219 115.762 114.554 -0.019 0.000 2.699 11 T HA -0.128 4.222 4.350 0.001 0.000 0.268 11 T C 1.463 176.113 174.700 -0.083 0.000 1.036 11 T CA 1.750 63.804 62.100 -0.076 0.000 1.147 11 T CB -0.400 68.418 68.868 -0.084 0.000 0.862 11 T HN 0.300 nan 8.240 nan 0.000 0.446 12 N N -0.303 118.349 118.700 -0.081 0.000 2.250 12 N HA 0.012 4.753 4.740 0.001 0.000 0.181 12 N C 1.511 176.933 175.510 -0.148 0.000 1.017 12 N CA 0.641 53.604 53.050 -0.146 0.000 0.866 12 N CB -0.467 37.897 38.487 -0.205 0.000 0.985 12 N HN 0.555 nan 8.380 nan 0.000 0.429 13 W N 1.773 122.998 121.300 -0.125 0.000 2.304 13 W HA -0.109 4.551 4.660 0.001 0.000 0.315 13 W C 1.958 178.320 176.519 -0.260 0.000 1.233 13 W CA 0.627 57.876 57.345 -0.160 0.000 1.261 13 W CB -0.289 29.090 29.460 -0.136 0.000 1.150 13 W HN 0.037 nan 8.180 nan 0.000 0.494 14 L N -0.170 121.035 121.223 -0.029 0.000 2.093 14 L HA -0.200 4.141 4.340 0.001 0.000 0.208 14 L C 2.410 179.169 176.870 -0.185 0.000 1.085 14 L CA 1.213 55.899 54.840 -0.256 0.000 0.755 14 L CB -0.836 41.051 42.059 -0.286 0.000 0.904 14 L HN -0.019 nan 8.230 nan 0.000 0.435 15 K N 0.004 120.323 120.400 -0.135 0.000 2.026 15 K HA -0.209 4.111 4.320 0.001 0.000 0.208 15 K C 2.239 178.811 176.600 -0.047 0.000 1.048 15 K CA 1.239 57.458 56.287 -0.113 0.000 0.929 15 K CB -0.150 32.275 32.500 -0.124 0.000 0.713 15 K HN 0.194 nan 8.250 nan 0.000 0.439 16 R N 1.276 121.745 120.500 -0.053 0.000 2.073 16 R HA -0.115 4.226 4.340 0.001 0.000 0.234 16 R C 2.266 178.577 176.300 0.018 0.000 1.134 16 R CA 1.328 57.414 56.100 -0.022 0.000 0.952 16 R CB -0.293 29.979 30.300 -0.046 0.000 0.850 16 R HN 0.112 nan 8.270 nan 0.000 0.433 17 I N -0.112 120.463 120.570 0.007 0.000 2.208 17 I HA -0.319 3.852 4.170 0.001 0.000 0.245 17 I C 2.200 178.290 176.117 -0.045 0.000 1.097 17 I CA 1.456 62.721 61.300 -0.058 0.000 1.363 17 I CB -0.368 37.444 38.000 -0.312 0.000 1.051 17 I HN 0.286 nan 8.210 nan 0.000 0.413 18 Y N 1.251 121.454 120.300 -0.162 0.000 2.293 18 Y HA -0.191 4.360 4.550 0.001 0.000 0.291 18 Y C 2.718 178.577 175.900 -0.068 0.000 1.137 18 Y CA 1.447 59.471 58.100 -0.126 0.000 1.202 18 Y CB -0.136 38.200 38.460 -0.208 0.000 0.990 18 Y HN -0.045 nan 8.280 nan 0.000 0.537 19 R N -0.186 120.316 120.500 0.004 0.000 2.075 19 R HA -0.075 4.266 4.340 0.001 0.000 0.226 19 R C 2.065 178.324 176.300 -0.068 0.000 1.114 19 R CA 1.592 57.677 56.100 -0.024 0.000 0.972 19 R CB -0.312 29.995 30.300 0.012 0.000 0.869 19 R HN 0.391 nan 8.270 nan 0.000 0.437 20 V N -1.296 118.591 119.914 -0.045 0.000 3.406 20 V HA 0.214 4.334 4.120 0.001 0.000 0.263 20 V C 0.318 176.393 176.094 -0.032 0.000 1.172 20 V CA 0.392 62.675 62.300 -0.027 0.000 1.140 20 V CB -0.277 31.549 31.823 0.005 0.000 0.784 20 V HN 0.083 nan 8.190 nan 0.000 0.467 21 R N 2.492 122.957 120.500 -0.057 0.000 2.310 21 R HA 0.481 4.822 4.340 0.001 0.000 0.316 21 R C -2.682 173.560 176.300 -0.097 0.000 1.004 21 R CA -1.806 54.267 56.100 -0.046 0.000 0.900 21 R CB 1.489 31.788 30.300 -0.003 0.000 1.152 21 R HN 0.352 nan 8.270 nan 0.000 0.513 22 P HA -0.014 nan 4.420 nan 0.000 0.275 22 P C 0.267 177.535 177.300 -0.053 0.000 1.266 22 P CA -0.596 62.450 63.100 -0.090 0.000 0.793 22 P CB 0.636 32.302 31.700 -0.056 0.000 1.074 23 C N 1.360 120.639 119.300 -0.035 0.000 2.067 23 C HA -0.059 4.401 4.460 0.001 0.000 0.397 23 C C 2.420 177.394 174.990 -0.027 0.000 1.545 23 C CA 0.398 59.414 59.018 -0.003 0.000 1.460 23 C CB -1.593 26.149 27.740 0.004 0.000 2.591 23 C HN 0.422 nan 8.230 nan 0.000 0.585 24 V N 3.920 123.823 119.914 -0.018 0.000 2.594 24 V HA -0.081 4.040 4.120 0.001 0.000 0.253 24 V C 2.208 178.154 176.094 -0.247 0.000 1.069 24 V CA 2.216 64.472 62.300 -0.073 0.000 1.082 24 V CB -0.775 31.052 31.823 0.008 0.000 0.680 24 V HN 0.935 nan 8.190 nan 0.000 0.469 25 K N 1.514 121.752 120.400 -0.269 0.000 2.054 25 K HA 0.012 4.332 4.320 0.001 0.000 0.207 25 K C 2.176 178.672 176.600 -0.174 0.000 1.031 25 K CA 2.019 58.094 56.287 -0.353 0.000 0.952 25 K CB -1.080 31.272 32.500 -0.246 0.000 0.775 25 K HN 0.721 nan 8.250 nan 0.000 0.447 26 C N 0.450 119.696 119.300 -0.091 0.000 2.495 26 C HA 0.368 4.829 4.460 0.001 0.000 0.275 26 C C 0.938 175.901 174.990 -0.044 0.000 1.392 26 C CA 0.270 59.258 59.018 -0.051 0.000 1.766 26 C CB -0.813 26.915 27.740 -0.021 0.000 1.933 26 C HN 0.651 nan 8.230 nan 0.000 0.519 27 K N -0.983 119.387 120.400 -0.050 0.000 3.472 27 K HA -0.167 4.154 4.320 0.001 0.000 0.315 27 K C 0.624 177.209 176.600 -0.025 0.000 1.320 27 K CA 0.822 57.087 56.287 -0.038 0.000 0.962 27 K CB -1.518 30.961 32.500 -0.036 0.000 1.251 27 K HN 0.572 nan 8.250 nan 0.000 0.443 28 V N -1.355 118.548 119.914 -0.019 0.000 3.278 28 V HA 0.278 4.398 4.120 0.001 0.000 0.215 28 V C 0.886 176.976 176.094 -0.006 0.000 1.287 28 V CA 0.401 62.695 62.300 -0.011 0.000 1.302 28 V CB -0.014 31.806 31.823 -0.004 0.000 1.228 28 V HN 0.335 nan 8.190 nan 0.000 0.523 29 A N 2.828 125.651 122.820 0.006 0.000 2.561 29 A HA 0.334 4.655 4.320 0.001 0.000 0.234 29 A C -2.211 175.376 177.584 0.005 0.000 1.055 29 A CA -0.226 51.824 52.037 0.022 0.000 0.756 29 A CB -0.799 18.225 19.000 0.040 0.000 0.986 29 A HN 0.339 nan 8.150 nan 0.000 0.505 30 P HA 0.211 nan 4.420 nan 0.000 0.273 30 P C -0.294 177.019 177.300 0.022 0.000 1.250 30 P CA -0.226 62.837 63.100 -0.062 0.000 0.793 30 P CB 0.464 32.186 31.700 0.037 0.000 1.011 31 R N 0.440 120.908 120.500 -0.053 0.000 2.531 31 R HA 0.260 4.600 4.340 0.001 0.000 0.273 31 R C 0.228 176.798 176.300 0.450 0.000 1.070 31 R CA -0.551 55.650 56.100 0.169 0.000 1.112 31 R CB 0.141 30.522 30.300 0.134 0.000 1.049 31 R HN 0.483 nan 8.270 nan 0.000 0.508 32 D N 1.398 122.022 120.400 0.374 0.000 2.368 32 D HA 0.107 4.747 4.640 0.001 0.000 0.240 32 D C -0.607 176.078 176.300 0.642 0.000 1.169 32 D CA 0.294 54.526 54.000 0.387 0.000 0.906 32 D CB 0.654 41.551 40.800 0.163 0.000 1.187 32 D HN 0.385 nan 8.370 nan 0.000 0.435 33 W N 0.740 122.249 121.300 0.348 0.000 3.059 33 W HA 0.490 5.150 4.660 -0.000 0.000 0.329 33 W C -1.586 174.979 176.519 0.076 0.000 1.246 33 W CA -0.998 56.398 57.345 0.086 0.000 1.190 33 W CB 0.167 29.664 29.460 0.062 0.000 1.423 33 W HN 0.513 nan 8.180 nan 0.000 0.571 34 K N 0.416 120.887 120.400 0.118 0.000 2.568 34 K HA 0.600 4.921 4.320 0.001 0.000 0.273 34 K C -1.989 174.725 176.600 0.191 0.000 0.951 34 K CA -0.833 55.462 56.287 0.012 0.000 0.854 34 K CB 2.566 35.043 32.500 -0.038 0.000 1.424 34 K HN 0.556 nan 8.250 nan 0.000 0.427 35 V N 1.475 121.507 119.914 0.196 0.000 2.567 35 V HA 0.620 4.741 4.120 0.001 0.000 0.289 35 V C -1.246 174.904 176.094 0.094 0.000 1.049 35 V CA -0.044 62.355 62.300 0.165 0.000 0.969 35 V CB 0.802 32.728 31.823 0.173 0.000 0.995 35 V HN 0.919 nan 8.190 nan 0.000 0.471 36 K N 4.231 124.690 120.400 0.099 0.000 2.637 36 K HA 0.494 4.814 4.320 0.001 0.000 0.248 36 K C 0.238 176.919 176.600 0.135 0.000 0.971 36 K CA -0.061 56.277 56.287 0.085 0.000 0.858 36 K CB 1.227 33.751 32.500 0.041 0.000 1.170 36 K HN 1.045 nan 8.250 nan 0.000 0.443 37 N N 3.066 121.832 118.700 0.111 0.000 1.613 37 N HA -0.441 4.300 4.740 0.001 0.000 0.146 37 N C -0.399 175.194 175.510 0.139 0.000 0.527 37 N CA 2.238 55.364 53.050 0.127 0.000 1.174 37 N CB -0.955 37.615 38.487 0.138 0.000 1.340 37 N HN 0.755 nan 8.380 nan 0.000 0.437 38 K N 0.043 120.535 120.400 0.155 0.000 2.455 38 K HA 0.339 4.659 4.320 0.001 0.000 0.206 38 K C -0.736 175.731 176.600 -0.222 0.000 1.027 38 K CA -0.136 56.174 56.287 0.039 0.000 1.113 38 K CB 0.394 32.947 32.500 0.087 0.000 0.850 38 K HN 0.521 nan 8.250 nan 0.000 0.503 39 H N 0.147 119.247 119.070 0.049 0.000 2.569 39 H HA 0.362 4.918 4.556 -0.000 0.000 0.357 39 H C -1.335 174.021 175.328 0.046 0.000 1.153 39 H CA -1.062 55.013 56.048 0.045 0.000 1.193 39 H CB 1.668 31.454 29.762 0.041 0.000 1.602 39 H HN -0.064 nan 8.280 nan 0.000 0.523 40 L N 2.151 123.488 121.223 0.190 0.000 2.264 40 L HA 0.383 4.724 4.340 0.001 0.000 0.289 40 L C -0.084 176.930 176.870 0.239 0.000 1.044 40 L CA -0.391 54.550 54.840 0.168 0.000 0.807 40 L CB 0.561 42.659 42.059 0.064 0.000 1.192 40 L HN 0.598 nan 8.230 nan 0.000 0.425 41 R N 6.219 126.792 120.500 0.121 0.000 2.198 41 R HA 0.513 4.854 4.340 0.001 0.000 0.339 41 R C -1.205 175.066 176.300 -0.048 0.000 1.020 41 R CA -0.389 55.691 56.100 -0.032 0.000 0.864 41 R CB 0.328 30.440 30.300 -0.314 0.000 1.105 41 R HN 0.770 nan 8.270 nan 0.000 0.463 42 I N 5.813 126.465 120.570 0.136 0.000 2.312 42 I HA 0.204 4.375 4.170 0.001 0.000 0.290 42 I C -0.397 175.786 176.117 0.110 0.000 1.008 42 I CA -0.885 60.540 61.300 0.208 0.000 1.226 42 I CB 0.612 38.840 38.000 0.379 0.000 1.371 42 I HN 0.517 nan 8.210 nan 0.000 0.468 43 Y N 4.872 125.320 120.300 0.246 0.000 2.299 43 Y HA 0.098 4.649 4.550 0.001 0.000 0.335 43 Y C 1.653 177.643 175.900 0.150 0.000 1.287 43 Y CA -0.265 57.928 58.100 0.155 0.000 1.424 43 Y CB 0.306 38.775 38.460 0.014 0.000 1.326 43 Y HN 0.481 nan 8.280 nan 0.000 0.567 44 N N 0.486 119.377 118.700 0.318 0.000 2.331 44 N HA -0.046 4.694 4.740 0.001 0.000 0.180 44 N C -0.099 175.526 175.510 0.191 0.000 1.019 44 N CA 1.165 54.355 53.050 0.232 0.000 0.881 44 N CB 0.084 38.717 38.487 0.243 0.000 0.972 44 N HN 0.561 nan 8.380 nan 0.000 0.435 45 M N -0.093 119.626 119.600 0.197 0.000 2.716 45 M HA 0.298 4.778 4.480 0.001 0.000 0.307 45 M C 0.229 176.616 176.300 0.144 0.000 1.223 45 M CA -1.034 54.358 55.300 0.153 0.000 0.871 45 M CB 2.645 35.363 32.600 0.196 0.000 1.739 45 M HN 0.018 nan 8.290 nan 0.000 0.475 46 C N -0.030 119.340 119.300 0.117 0.000 2.705 46 C HA 0.269 4.729 4.460 0.001 0.000 0.365 46 C C 1.695 176.758 174.990 0.122 0.000 1.353 46 C CA -0.420 58.669 59.018 0.119 0.000 2.339 46 C CB 0.200 27.996 27.740 0.093 0.000 2.576 46 C HN 1.019 nan 8.230 nan 0.000 0.716 47 K N 0.424 120.884 120.400 0.100 0.000 2.057 47 K HA -0.048 4.273 4.320 0.001 0.000 0.207 47 K C 2.175 178.850 176.600 0.125 0.000 1.049 47 K CA 2.324 58.676 56.287 0.107 0.000 0.931 47 K CB -0.830 31.704 32.500 0.057 0.000 0.714 47 K HN 0.896 nan 8.250 nan 0.000 0.440 48 T N -0.205 114.400 114.554 0.084 0.000 2.684 48 T HA -0.178 4.172 4.350 0.001 0.000 0.267 48 T C 2.001 176.739 174.700 0.063 0.000 1.036 48 T CA 1.562 63.697 62.100 0.059 0.000 1.148 48 T CB -0.560 68.334 68.868 0.043 0.000 0.863 48 T HN 0.303 nan 8.240 nan 0.000 0.436 49 C N 0.687 120.037 119.300 0.084 0.000 2.440 49 C HA 0.032 4.493 4.460 0.001 0.000 0.278 49 C C 2.333 177.402 174.990 0.131 0.000 1.295 49 C CA -0.064 59.006 59.018 0.086 0.000 1.738 49 C CB -1.377 26.409 27.740 0.077 0.000 1.987 49 C HN 0.607 nan 8.230 nan 0.000 0.492 50 F N 2.867 122.824 119.950 0.011 0.000 2.102 50 F HA -0.119 4.409 4.527 0.001 0.000 0.298 50 F C 2.153 177.950 175.800 -0.005 0.000 1.105 50 F CA 1.836 59.829 58.000 -0.011 0.000 1.239 50 F CB -0.694 38.241 39.000 -0.108 0.000 0.991 50 F HN 0.202 nan 8.300 nan 0.000 0.474 51 N N 0.764 119.371 118.700 -0.154 0.000 2.223 51 N HA -0.223 4.517 4.740 0.001 0.000 0.185 51 N C 1.613 177.012 175.510 -0.186 0.000 1.016 51 N CA 1.409 54.311 53.050 -0.247 0.000 0.863 51 N CB -0.897 37.547 38.487 -0.071 0.000 0.983 51 N HN 0.436 nan 8.380 nan 0.000 0.429 52 N N 0.991 119.638 118.700 -0.087 0.000 2.084 52 N HA -0.154 4.587 4.740 0.001 0.000 0.190 52 N C 1.748 177.226 175.510 -0.053 0.000 1.030 52 N CA 1.898 54.919 53.050 -0.048 0.000 0.849 52 N CB -0.342 38.142 38.487 -0.007 0.000 1.012 52 N HN 0.193 nan 8.380 nan 0.000 0.423 53 S N 0.237 115.916 115.700 -0.034 0.000 2.387 53 S HA -0.153 4.317 4.470 0.001 0.000 0.230 53 S C 2.016 176.594 174.600 -0.038 0.000 1.035 53 S CA 1.110 59.324 58.200 0.022 0.000 1.014 53 S CB -0.679 62.634 63.200 0.188 0.000 0.836 53 S HN 0.324 nan 8.310 nan 0.000 0.466 54 I N 2.618 123.088 120.570 -0.167 0.000 2.179 54 I HA -0.129 4.042 4.170 0.001 0.000 0.242 54 I C 2.175 178.238 176.117 -0.091 0.000 1.088 54 I CA 1.542 62.750 61.300 -0.153 0.000 1.357 54 I CB -1.536 36.291 38.000 -0.287 0.000 1.051 54 I HN 0.298 nan 8.210 nan 0.000 0.409 55 D N 0.915 121.261 120.400 -0.090 0.000 2.149 55 D HA -0.150 4.491 4.640 0.001 0.000 0.198 55 D C 2.047 178.325 176.300 -0.037 0.000 0.990 55 D CA 1.229 55.195 54.000 -0.056 0.000 0.839 55 D CB -0.059 40.712 40.800 -0.050 0.000 0.948 55 D HN 0.540 nan 8.370 nan 0.000 0.460 56 I N -4.161 116.390 120.570 -0.032 0.000 3.860 56 I HA 0.290 4.461 4.170 0.001 0.000 0.319 56 I C 1.176 177.278 176.117 -0.024 0.000 1.279 56 I CA 0.649 61.937 61.300 -0.019 0.000 1.220 56 I CB 0.196 38.192 38.000 -0.006 0.000 1.027 56 I HN 0.029 nan 8.210 nan 0.000 0.428 57 G N 2.084 110.863 108.800 -0.034 0.000 2.143 57 G HA2 -0.294 3.667 3.960 0.001 0.000 0.248 57 G HA3 -0.294 3.667 3.960 0.001 0.000 0.248 57 G C -0.279 174.581 174.900 -0.067 0.000 0.991 57 G CA 0.518 45.591 45.100 -0.045 0.000 0.689 57 G HN 0.593 nan 8.290 nan 0.000 0.522 58 D N 0.790 121.150 120.400 -0.067 0.000 2.313 58 D HA 0.445 5.085 4.640 0.001 0.000 0.239 58 D C 1.048 177.197 176.300 -0.253 0.000 1.142 58 D CA -0.243 53.698 54.000 -0.099 0.000 0.847 58 D CB 0.830 41.622 40.800 -0.013 0.000 1.082 58 D HN 0.220 nan 8.370 nan 0.000 0.480 59 D N 1.416 121.601 120.400 -0.358 0.000 2.340 59 D HA -0.030 4.611 4.640 0.001 0.000 0.217 59 D C 1.063 177.084 176.300 -0.465 0.000 1.081 59 D CA -0.051 53.509 54.000 -0.734 0.000 0.842 59 D CB -0.014 40.483 40.800 -0.506 0.000 0.934 59 D HN 0.227 nan 8.370 nan 0.000 0.511 60 T N 0.070 114.418 114.554 -0.343 0.000 2.653 60 T HA -0.228 4.122 4.350 0.001 0.000 0.268 60 T C 0.866 175.267 174.700 -0.499 0.000 1.035 60 T CA 1.516 63.341 62.100 -0.458 0.000 1.154 60 T CB -0.472 67.979 68.868 -0.694 0.000 0.862 60 T HN 0.323 nan 8.240 nan 0.000 0.441 61 Y N 0.299 120.636 120.300 0.062 0.000 2.466 61 Y HA 0.223 4.773 4.550 0.001 0.000 0.272 61 Y C 1.169 177.246 175.900 0.296 0.000 1.169 61 Y CA -0.732 57.464 58.100 0.161 0.000 1.285 61 Y CB -0.764 37.791 38.460 0.158 0.000 1.078 61 Y HN 0.383 nan 8.280 nan 0.000 0.523 62 H N 0.298 119.491 119.070 0.204 0.000 2.948 62 H HA 0.358 4.915 4.556 0.001 0.000 0.351 62 H C 0.767 176.183 175.328 0.146 0.000 1.079 62 H CA 0.538 56.716 56.048 0.217 0.000 1.407 62 H CB 0.578 30.463 29.762 0.204 0.000 1.373 62 H HN 0.450 nan 8.280 nan 0.000 0.605 63 G N 1.319 110.270 108.800 0.253 0.000 2.359 63 G HA2 0.116 4.076 3.960 0.001 0.000 0.314 63 G HA3 0.116 4.076 3.960 0.001 0.000 0.314 63 G C -1.801 173.225 174.900 0.210 0.000 1.364 63 G CA -0.804 44.368 45.100 0.119 0.000 0.978 63 G HN 0.941 nan 8.290 nan 0.000 0.615 64 H N -2.731 116.409 119.070 0.116 0.000 3.014 64 H HA 0.712 5.269 4.556 0.001 0.000 0.337 64 H C -1.695 173.627 175.328 -0.010 0.000 1.320 64 H CA -0.813 55.274 56.048 0.064 0.000 1.128 64 H CB 1.477 31.224 29.762 -0.024 0.000 1.862 64 H HN 0.867 nan 8.280 nan 0.000 0.536 65 V N 1.858 121.835 119.914 0.105 0.000 2.448 65 V HA 0.183 4.303 4.120 0.001 0.000 0.295 65 V C -0.516 175.510 176.094 -0.114 0.000 1.025 65 V CA -0.719 61.527 62.300 -0.090 0.000 0.859 65 V CB 1.501 33.231 31.823 -0.155 0.000 0.988 65 V HN 0.663 nan 8.190 nan 0.000 0.431 66 D N 3.212 123.499 120.400 -0.188 0.000 2.256 66 D HA 0.424 5.065 4.640 0.001 0.000 0.250 66 D C -0.845 175.275 176.300 -0.300 0.000 1.093 66 D CA 0.139 54.063 54.000 -0.127 0.000 0.882 66 D CB 1.385 42.114 40.800 -0.118 0.000 1.185 66 D HN 0.478 nan 8.370 nan 0.000 0.437 67 W N 1.532 122.905 121.300 0.121 0.000 2.739 67 W HA 0.375 5.035 4.660 0.000 0.000 0.331 67 W C -0.076 176.505 176.519 0.104 0.000 1.049 67 W CA -0.920 56.483 57.345 0.096 0.000 1.234 67 W CB 1.219 30.694 29.460 0.024 0.000 1.404 67 W HN 0.058 nan 8.180 nan 0.000 0.477 68 L N 4.513 125.910 121.223 0.290 0.000 2.462 68 L HA 0.061 4.401 4.340 0.001 0.000 0.272 68 L C 0.941 177.781 176.870 -0.050 0.000 1.166 68 L CA 0.295 55.124 54.840 -0.018 0.000 0.880 68 L CB 0.930 43.009 42.059 0.034 0.000 1.142 68 L HN 0.742 nan 8.230 nan 0.000 0.473 69 M N 4.488 123.931 119.600 -0.261 0.000 2.562 69 M HA -0.014 4.467 4.480 0.001 0.000 0.257 69 M C -0.573 175.385 176.300 -0.569 0.000 1.099 69 M CA 0.990 56.028 55.300 -0.436 0.000 1.099 69 M CB -0.048 32.180 32.600 -0.620 0.000 1.427 69 M HN 0.441 nan 8.290 nan 0.000 0.489 70 Y N -1.762 118.518 120.300 -0.033 0.000 2.587 70 Y HA 0.520 5.072 4.550 0.003 0.000 0.337 70 Y C 0.995 176.898 175.900 0.006 0.000 1.065 70 Y CA -0.912 57.179 58.100 -0.016 0.000 1.126 70 Y CB 0.956 39.399 38.460 -0.029 0.000 1.279 70 Y HN -0.146 nan 8.280 nan 0.000 0.489 71 A N -0.393 122.543 122.820 0.193 0.000 2.067 71 A HA -0.049 4.271 4.320 0.001 0.000 0.217 71 A C 0.355 177.999 177.584 0.100 0.000 1.156 71 A CA 1.081 53.191 52.037 0.122 0.000 0.683 71 A CB -0.197 18.863 19.000 0.100 0.000 0.808 71 A HN 0.740 nan 8.150 nan 0.000 0.455 72 D N -0.150 120.312 120.400 0.102 0.000 2.362 72 D HA 0.473 5.113 4.640 0.001 0.000 0.247 72 D C -0.388 175.944 176.300 0.054 0.000 1.050 72 D CA 0.100 54.135 54.000 0.058 0.000 0.839 72 D CB 1.931 42.746 40.800 0.024 0.000 1.283 72 D HN 0.320 nan 8.370 nan 0.000 0.477 73 S N 0.000 115.726 115.700 0.043 0.000 2.498 73 S HA 0.000 4.471 4.470 0.001 0.000 0.327 73 S CA 0.000 58.223 58.200 0.039 0.000 1.107 73 S CB 0.000 63.231 63.200 0.051 0.000 0.593 73 S HN 0.000 nan 8.310 nan 0.000 0.517