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 2p09_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 0.000 176.311 176.300 0.018 0.000 0.000 5 D CA 0.000 54.006 54.000 0.010 0.000 0.000 5 D CB 0.000 40.804 40.800 0.006 0.000 0.000 6 D N 1.848 122.266 120.400 0.031 0.000 2.144 6 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 6 D C 1.118 177.448 176.300 0.049 0.000 0.978 6 D CA 0.799 54.826 54.000 0.045 0.000 0.833 6 D CB 0.260 41.090 40.800 0.051 0.000 0.961 6 D HN 0.448 nan 8.370 nan 0.000 0.470 7 D N 0.930 121.357 120.400 0.044 0.000 2.149 7 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 7 D C 1.423 177.723 176.300 -0.000 0.000 0.990 7 D CA 0.835 54.855 54.000 0.033 0.000 0.839 7 D CB -0.146 40.680 40.800 0.043 0.000 0.948 7 D HN 0.159 nan 8.370 nan 0.000 0.460 8 D N 0.421 120.818 120.400 -0.003 0.000 2.178 8 D HA -0.082 4.558 4.640 -0.000 0.000 0.202 8 D C 1.950 178.239 176.300 -0.018 0.000 0.974 8 D CA 0.665 54.650 54.000 -0.024 0.000 0.841 8 D CB -0.027 40.756 40.800 -0.029 0.000 0.953 8 D HN 0.257 nan 8.370 nan 0.000 0.478 9 K N 0.440 120.850 120.400 0.017 0.000 2.057 9 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 9 K C 2.007 178.689 176.600 0.137 0.000 1.049 9 K CA 1.035 57.355 56.287 0.055 0.000 0.931 9 K CB 0.015 32.580 32.500 0.108 0.000 0.714 9 K HN -0.080 nan 8.250 nan 0.000 0.440 10 K N 1.052 121.520 120.400 0.114 0.000 2.001 10 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 10 K C 1.982 178.612 176.600 0.050 0.000 1.048 10 K CA 2.005 58.363 56.287 0.118 0.000 0.932 10 K CB -0.677 31.859 32.500 0.060 0.000 0.715 10 K HN -0.008 nan 8.250 nan 0.000 0.437 11 T N 1.425 115.962 114.554 -0.029 0.000 2.684 11 T HA -0.110 4.239 4.350 -0.000 0.000 0.267 11 T C 1.524 176.175 174.700 -0.081 0.000 1.036 11 T CA 1.653 63.700 62.100 -0.088 0.000 1.148 11 T CB -0.448 68.354 68.868 -0.111 0.000 0.863 11 T HN 0.267 nan 8.240 nan 0.000 0.436 12 N N 0.029 118.683 118.700 -0.076 0.000 2.166 12 N HA -0.065 4.675 4.740 -0.000 0.000 0.186 12 N C 1.485 176.916 175.510 -0.131 0.000 1.019 12 N CA 0.945 53.915 53.050 -0.134 0.000 0.856 12 N CB -0.412 37.962 38.487 -0.188 0.000 0.993 12 N HN 0.582 nan 8.380 nan 0.000 0.426 13 W N 1.401 122.626 121.300 -0.125 0.000 2.358 13 W HA 0.024 4.684 4.660 0.000 0.000 0.303 13 W C 2.033 178.403 176.519 -0.248 0.000 1.208 13 W CA 0.340 57.593 57.345 -0.154 0.000 1.274 13 W CB -0.275 29.110 29.460 -0.126 0.000 1.138 13 W HN 0.017 nan 8.180 nan 0.000 0.515 14 L N 0.184 121.397 121.223 -0.017 0.000 2.083 14 L HA -0.233 4.106 4.340 -0.000 0.000 0.209 14 L C 2.278 179.041 176.870 -0.179 0.000 1.083 14 L CA 1.352 56.050 54.840 -0.237 0.000 0.752 14 L CB -0.875 41.029 42.059 -0.258 0.000 0.899 14 L HN -0.010 nan 8.230 nan 0.000 0.433 15 K N -0.056 120.265 120.400 -0.132 0.000 2.057 15 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 15 K C 2.252 178.827 176.600 -0.043 0.000 1.049 15 K CA 1.424 57.649 56.287 -0.102 0.000 0.931 15 K CB -0.185 32.246 32.500 -0.116 0.000 0.714 15 K HN 0.198 nan 8.250 nan 0.000 0.440 16 R N 1.286 121.753 120.500 -0.055 0.000 2.070 16 R HA -0.092 4.248 4.340 -0.000 0.000 0.233 16 R C 2.245 178.553 176.300 0.012 0.000 1.137 16 R CA 1.291 57.372 56.100 -0.033 0.000 0.945 16 R CB -0.271 29.981 30.300 -0.080 0.000 0.845 16 R HN 0.092 nan 8.270 nan 0.000 0.430 17 I N 0.001 120.577 120.570 0.010 0.000 2.208 17 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 17 I C 2.182 178.270 176.117 -0.049 0.000 1.097 17 I CA 1.457 62.716 61.300 -0.069 0.000 1.363 17 I CB -0.375 37.407 38.000 -0.363 0.000 1.051 17 I HN 0.291 nan 8.210 nan 0.000 0.413 18 Y N 1.376 121.570 120.300 -0.178 0.000 2.242 18 Y HA -0.237 4.313 4.550 -0.001 0.000 0.291 18 Y C 2.745 178.601 175.900 -0.073 0.000 1.137 18 Y CA 1.619 59.639 58.100 -0.133 0.000 1.181 18 Y CB -0.249 38.088 38.460 -0.205 0.000 0.989 18 Y HN -0.030 nan 8.280 nan 0.000 0.527 19 R N -0.100 120.370 120.500 -0.050 0.000 2.073 19 R HA -0.098 4.242 4.340 -0.000 0.000 0.229 19 R C 2.066 178.298 176.300 -0.114 0.000 1.120 19 R CA 1.840 57.885 56.100 -0.091 0.000 0.967 19 R CB -0.431 29.855 30.300 -0.023 0.000 0.862 19 R HN 0.396 nan 8.270 nan 0.000 0.436 20 V N -1.574 118.298 119.914 -0.069 0.000 3.406 20 V HA 0.201 4.320 4.120 -0.000 0.000 0.263 20 V C 0.434 176.503 176.094 -0.042 0.000 1.172 20 V CA 0.514 62.789 62.300 -0.041 0.000 1.140 20 V CB -0.322 31.499 31.823 -0.003 0.000 0.784 20 V HN 0.099 nan 8.190 nan 0.000 0.467 21 R N 2.154 122.613 120.500 -0.068 0.000 2.407 21 R HA 0.477 4.816 4.340 -0.000 0.000 0.298 21 R C -2.736 173.508 176.300 -0.094 0.000 1.166 21 R CA -1.753 54.320 56.100 -0.044 0.000 1.006 21 R CB 1.733 32.038 30.300 0.008 0.000 1.145 21 R HN 0.347 nan 8.270 nan 0.000 0.538 22 P HA 0.015 nan 4.420 nan 0.000 0.277 22 P C 0.231 177.504 177.300 -0.044 0.000 1.276 22 P CA -0.632 62.411 63.100 -0.094 0.000 0.788 22 P CB 0.607 32.267 31.700 -0.066 0.000 1.114 23 C N 1.293 120.577 119.300 -0.027 0.000 2.211 23 C HA -0.038 4.422 4.460 -0.000 0.000 0.393 23 C C 2.338 177.318 174.990 -0.016 0.000 1.531 23 C CA 0.349 59.374 59.018 0.010 0.000 1.465 23 C CB -1.549 26.200 27.740 0.014 0.000 2.534 23 C HN 0.423 nan 8.230 nan 0.000 0.592 24 V N 3.587 123.500 119.914 -0.003 0.000 2.913 24 V HA -0.042 4.078 4.120 -0.000 0.000 0.260 24 V C 2.096 178.041 176.094 -0.248 0.000 1.098 24 V CA 2.146 64.412 62.300 -0.058 0.000 1.121 24 V CB -0.825 31.023 31.823 0.042 0.000 0.714 24 V HN 0.952 nan 8.190 nan 0.000 0.487 25 K N 1.433 121.685 120.400 -0.246 0.000 2.108 25 K HA 0.059 4.379 4.320 -0.000 0.000 0.204 25 K C 2.034 178.530 176.600 -0.173 0.000 1.036 25 K CA 1.864 57.946 56.287 -0.342 0.000 0.965 25 K CB -0.717 31.631 32.500 -0.253 0.000 0.804 25 K HN 0.713 nan 8.250 nan 0.000 0.454 26 C N 0.469 119.717 119.300 -0.087 0.000 2.673 26 C HA 0.389 4.849 4.460 -0.000 0.000 0.264 26 C C 0.334 175.297 174.990 -0.044 0.000 1.304 26 C CA -0.227 58.760 59.018 -0.052 0.000 1.727 26 C CB -0.166 27.561 27.740 -0.022 0.000 1.932 26 C HN 0.519 nan 8.230 nan 0.000 0.563 27 K N 0.191 120.561 120.400 -0.049 0.000 3.500 27 K HA -0.179 4.141 4.320 -0.000 0.000 0.313 27 K C 0.794 177.377 176.600 -0.029 0.000 1.338 27 K CA 1.454 57.718 56.287 -0.039 0.000 0.963 27 K CB -2.458 30.021 32.500 -0.035 0.000 1.267 27 K HN 1.022 nan 8.250 nan 0.000 0.448 28 V N -4.481 115.418 119.914 -0.024 0.000 3.103 28 V HA 0.472 4.592 4.120 -0.000 0.000 0.229 28 V C 1.032 177.114 176.094 -0.019 0.000 1.304 28 V CA 0.461 62.749 62.300 -0.020 0.000 1.298 28 V CB 0.116 31.932 31.823 -0.012 0.000 1.093 28 V HN 0.232 nan 8.190 nan 0.000 0.489 29 A N 3.098 125.913 122.820 -0.007 0.000 2.386 29 A HA 0.698 5.018 4.320 -0.000 0.000 0.248 29 A C -2.304 175.270 177.584 -0.016 0.000 1.082 29 A CA -1.045 50.995 52.037 0.006 0.000 0.789 29 A CB -0.600 18.419 19.000 0.032 0.000 1.025 29 A HN 0.473 nan 8.150 nan 0.000 0.490 30 P HA 0.222 nan 4.420 nan 0.000 0.272 30 P C -0.471 176.847 177.300 0.030 0.000 1.230 30 P CA -0.222 62.809 63.100 -0.114 0.000 0.788 30 P CB 0.468 32.127 31.700 -0.069 0.000 0.949 31 R N 0.726 121.220 120.500 -0.010 0.000 2.641 31 R HA 0.185 4.524 4.340 -0.000 0.000 0.269 31 R C 0.491 177.086 176.300 0.492 0.000 1.074 31 R CA -0.292 55.946 56.100 0.230 0.000 1.133 31 R CB 0.024 30.466 30.300 0.237 0.000 1.029 31 R HN 0.495 nan 8.270 nan 0.000 0.488 32 D N 1.169 121.801 120.400 0.386 0.000 2.360 32 D HA 0.144 4.783 4.640 -0.000 0.000 0.242 32 D C -0.629 176.047 176.300 0.626 0.000 1.184 32 D CA 0.185 54.411 54.000 0.376 0.000 0.930 32 D CB 0.647 41.520 40.800 0.122 0.000 1.161 32 D HN 0.392 nan 8.370 nan 0.000 0.447 33 W N 0.339 121.846 121.300 0.345 0.000 2.989 33 W HA 0.496 5.155 4.660 -0.001 0.000 0.344 33 W C -1.555 175.037 176.519 0.122 0.000 1.233 33 W CA -0.961 56.476 57.345 0.154 0.000 1.187 33 W CB 0.128 29.607 29.460 0.032 0.000 1.443 33 W HN 0.514 nan 8.180 nan 0.000 0.573 34 K N -0.156 120.341 120.400 0.162 0.000 2.555 34 K HA 0.688 5.007 4.320 -0.000 0.000 0.279 34 K C -2.053 174.688 176.600 0.236 0.000 0.986 34 K CA -0.936 55.369 56.287 0.031 0.000 0.880 34 K CB 2.158 34.645 32.500 -0.020 0.000 1.474 34 K HN 0.229 nan 8.250 nan 0.000 0.433 35 V N 1.475 121.508 119.914 0.200 0.000 2.465 35 V HA 0.310 4.430 4.120 -0.000 0.000 0.279 35 V C -0.566 175.590 176.094 0.103 0.000 1.045 35 V CA -0.301 62.108 62.300 0.182 0.000 0.938 35 V CB 1.072 33.009 31.823 0.190 0.000 0.986 35 V HN 0.794 nan 8.190 nan 0.000 0.467 36 K N 5.699 126.166 120.400 0.112 0.000 2.646 36 K HA 0.372 4.692 4.320 -0.000 0.000 0.210 36 K C 0.459 177.147 176.600 0.147 0.000 1.020 36 K CA 0.112 56.451 56.287 0.087 0.000 1.040 36 K CB 0.151 32.673 32.500 0.036 0.000 1.253 36 K HN 0.890 nan 8.250 nan 0.000 0.532 37 N N 1.735 120.508 118.700 0.121 0.000 1.742 37 N HA -0.388 4.352 4.740 -0.000 0.000 0.162 37 N C -0.294 175.308 175.510 0.155 0.000 0.678 37 N CA 1.882 55.010 53.050 0.130 0.000 1.210 37 N CB -0.873 37.692 38.487 0.130 0.000 1.358 37 N HN 0.434 nan 8.380 nan 0.000 0.440 38 K N 0.396 120.896 120.400 0.166 0.000 2.410 38 K HA 0.285 4.605 4.320 -0.000 0.000 0.200 38 K C -0.597 175.972 176.600 -0.053 0.000 1.023 38 K CA 0.129 56.500 56.287 0.140 0.000 1.149 38 K CB 0.012 32.547 32.500 0.057 0.000 0.859 38 K HN 0.461 nan 8.250 nan 0.000 0.514 39 H N -0.578 118.571 119.070 0.132 0.000 2.569 39 H HA 0.347 4.903 4.556 0.000 0.000 0.357 39 H C -1.302 174.087 175.328 0.101 0.000 1.153 39 H CA -1.063 55.052 56.048 0.112 0.000 1.193 39 H CB 1.519 31.325 29.762 0.074 0.000 1.602 39 H HN -0.119 nan 8.280 nan 0.000 0.523 40 L N 2.227 123.593 121.223 0.238 0.000 2.264 40 L HA 0.380 4.719 4.340 -0.000 0.000 0.289 40 L C -0.172 176.846 176.870 0.247 0.000 1.044 40 L CA -0.372 54.588 54.840 0.200 0.000 0.807 40 L CB 0.611 42.738 42.059 0.114 0.000 1.192 40 L HN 0.582 nan 8.230 nan 0.000 0.425 41 R N 5.857 126.429 120.500 0.121 0.000 2.207 41 R HA 0.517 4.857 4.340 -0.000 0.000 0.334 41 R C -1.127 175.148 176.300 -0.041 0.000 1.013 41 R CA -0.371 55.693 56.100 -0.060 0.000 0.858 41 R CB 0.422 30.484 30.300 -0.397 0.000 1.094 41 R HN 0.772 nan 8.270 nan 0.000 0.457 42 I N 6.051 126.706 120.570 0.142 0.000 2.307 42 I HA 0.189 4.358 4.170 -0.000 0.000 0.289 42 I C -0.437 175.774 176.117 0.156 0.000 1.021 42 I CA -0.749 60.698 61.300 0.244 0.000 1.224 42 I CB 0.587 38.835 38.000 0.414 0.000 1.376 42 I HN 0.554 nan 8.210 nan 0.000 0.470 43 Y N 4.972 125.431 120.300 0.265 0.000 2.330 43 Y HA 0.076 4.625 4.550 -0.001 0.000 0.341 43 Y C 1.618 177.626 175.900 0.180 0.000 1.278 43 Y CA -0.117 58.088 58.100 0.175 0.000 1.453 43 Y CB 0.328 38.797 38.460 0.015 0.000 1.342 43 Y HN 0.476 nan 8.280 nan 0.000 0.590 44 N N 0.283 119.192 118.700 0.349 0.000 2.331 44 N HA -0.022 4.717 4.740 -0.000 0.000 0.180 44 N C -0.149 175.494 175.510 0.222 0.000 1.019 44 N CA 1.106 54.314 53.050 0.263 0.000 0.881 44 N CB 0.083 38.731 38.487 0.268 0.000 0.972 44 N HN 0.559 nan 8.380 nan 0.000 0.435 45 M N -0.172 119.564 119.600 0.228 0.000 2.664 45 M HA 0.292 4.772 4.480 -0.000 0.000 0.314 45 M C 0.196 176.597 176.300 0.168 0.000 1.200 45 M CA -1.027 54.382 55.300 0.181 0.000 0.916 45 M CB 2.650 35.387 32.600 0.228 0.000 1.717 45 M HN 0.052 nan 8.290 nan 0.000 0.470 46 C N 0.149 119.530 119.300 0.135 0.000 2.705 46 C HA 0.255 4.715 4.460 -0.000 0.000 0.365 46 C C 1.674 176.745 174.990 0.135 0.000 1.353 46 C CA -0.413 58.685 59.018 0.133 0.000 2.339 46 C CB 0.214 28.013 27.740 0.098 0.000 2.576 46 C HN 1.032 nan 8.230 nan 0.000 0.716 47 K N 0.427 120.893 120.400 0.110 0.000 2.097 47 K HA -0.044 4.275 4.320 -0.000 0.000 0.205 47 K C 2.124 178.802 176.600 0.131 0.000 1.050 47 K CA 2.313 58.668 56.287 0.112 0.000 0.938 47 K CB -0.754 31.781 32.500 0.058 0.000 0.718 47 K HN 0.894 nan 8.250 nan 0.000 0.442 48 T N -0.240 114.368 114.554 0.090 0.000 2.708 48 T HA -0.164 4.185 4.350 -0.000 0.000 0.266 48 T C 1.999 176.739 174.700 0.067 0.000 1.037 48 T CA 1.540 63.678 62.100 0.062 0.000 1.146 48 T CB -0.554 68.342 68.868 0.046 0.000 0.865 48 T HN 0.304 nan 8.240 nan 0.000 0.435 49 C N 0.716 120.070 119.300 0.090 0.000 2.440 49 C HA 0.068 4.528 4.460 -0.000 0.000 0.278 49 C C 2.334 177.405 174.990 0.135 0.000 1.295 49 C CA -0.225 58.847 59.018 0.089 0.000 1.738 49 C CB -1.377 26.411 27.740 0.080 0.000 1.987 49 C HN 0.591 nan 8.230 nan 0.000 0.492 50 F N 2.932 122.896 119.950 0.025 0.000 2.102 50 F HA -0.123 4.403 4.527 -0.001 0.000 0.298 50 F C 2.144 177.946 175.800 0.004 0.000 1.105 50 F CA 1.863 59.866 58.000 0.005 0.000 1.239 50 F CB -0.712 38.234 39.000 -0.090 0.000 0.991 50 F HN 0.173 nan 8.300 nan 0.000 0.474 51 N N 0.788 119.413 118.700 -0.125 0.000 2.104 51 N HA -0.250 4.490 4.740 -0.000 0.000 0.190 51 N C 1.653 177.054 175.510 -0.182 0.000 1.024 51 N CA 1.593 54.510 53.050 -0.222 0.000 0.853 51 N CB -0.977 37.478 38.487 -0.054 0.000 1.008 51 N HN 0.472 nan 8.380 nan 0.000 0.424 52 N N 0.638 119.287 118.700 -0.084 0.000 2.166 52 N HA -0.135 4.604 4.740 -0.000 0.000 0.186 52 N C 1.653 177.131 175.510 -0.054 0.000 1.019 52 N CA 1.671 54.691 53.050 -0.049 0.000 0.856 52 N CB -0.166 38.316 38.487 -0.008 0.000 0.993 52 N HN 0.223 nan 8.380 nan 0.000 0.426 53 S N -0.012 115.659 115.700 -0.048 0.000 2.399 53 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 53 S C 1.913 176.488 174.600 -0.041 0.000 1.022 53 S CA 0.798 59.007 58.200 0.015 0.000 0.983 53 S CB -0.513 62.791 63.200 0.173 0.000 0.803 53 S HN 0.268 nan 8.310 nan 0.000 0.480 54 I N 2.983 123.449 120.570 -0.174 0.000 2.202 54 I HA -0.100 4.069 4.170 -0.000 0.000 0.242 54 I C 2.063 178.126 176.117 -0.090 0.000 1.091 54 I CA 1.259 62.465 61.300 -0.157 0.000 1.368 54 I CB -1.549 36.279 38.000 -0.286 0.000 1.058 54 I HN 0.268 nan 8.210 nan 0.000 0.410 55 D N 1.089 121.436 120.400 -0.088 0.000 2.123 55 D HA -0.154 4.485 4.640 -0.000 0.000 0.196 55 D C 2.119 178.398 176.300 -0.035 0.000 0.992 55 D CA 1.376 55.344 54.000 -0.053 0.000 0.833 55 D CB -0.139 40.634 40.800 -0.046 0.000 0.954 55 D HN 0.543 nan 8.370 nan 0.000 0.455 56 I N -3.551 117.001 120.570 -0.029 0.000 3.419 56 I HA 0.265 4.434 4.170 -0.000 0.000 0.286 56 I C 1.141 177.246 176.117 -0.020 0.000 1.268 56 I CA 0.708 61.998 61.300 -0.016 0.000 1.414 56 I CB 0.049 38.048 38.000 -0.002 0.000 1.074 56 I HN 0.021 nan 8.210 nan 0.000 0.457 57 G N 1.989 110.771 108.800 -0.030 0.000 2.171 57 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.238 57 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.238 57 G C -0.489 174.377 174.900 -0.057 0.000 1.039 57 G CA 0.369 45.446 45.100 -0.038 0.000 0.759 57 G HN 0.584 nan 8.290 nan 0.000 0.501 58 D N 0.413 120.775 120.400 -0.064 0.000 2.425 58 D HA 0.481 5.120 4.640 -0.000 0.000 0.240 58 D C 0.860 177.003 176.300 -0.261 0.000 1.080 58 D CA -0.347 53.592 54.000 -0.100 0.000 0.836 58 D CB 1.021 41.812 40.800 -0.016 0.000 1.125 58 D HN 0.137 nan 8.370 nan 0.000 0.525 59 D N 1.332 121.502 120.400 -0.383 0.000 2.340 59 D HA -0.013 4.627 4.640 -0.000 0.000 0.217 59 D C 1.077 177.104 176.300 -0.454 0.000 1.081 59 D CA -0.030 53.503 54.000 -0.778 0.000 0.842 59 D CB 0.044 40.528 40.800 -0.528 0.000 0.934 59 D HN 0.225 nan 8.370 nan 0.000 0.511 60 T N -0.057 114.295 114.554 -0.337 0.000 2.699 60 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 60 T C 0.734 175.141 174.700 -0.489 0.000 1.036 60 T CA 1.349 63.178 62.100 -0.452 0.000 1.147 60 T CB -0.382 68.092 68.868 -0.658 0.000 0.862 60 T HN 0.296 nan 8.240 nan 0.000 0.446 61 Y N 0.174 120.510 120.300 0.061 0.000 2.457 61 Y HA 0.246 4.796 4.550 0.000 0.000 0.263 61 Y C 1.056 177.134 175.900 0.298 0.000 1.164 61 Y CA -0.897 57.300 58.100 0.161 0.000 1.274 61 Y CB -0.637 37.918 38.460 0.159 0.000 1.097 61 Y HN 0.372 nan 8.280 nan 0.000 0.523 62 H N 0.200 119.401 119.070 0.217 0.000 2.897 62 H HA 0.395 4.950 4.556 -0.001 0.000 0.347 62 H C 0.756 176.186 175.328 0.170 0.000 1.068 62 H CA 0.479 56.672 56.048 0.242 0.000 1.426 62 H CB 0.641 30.539 29.762 0.228 0.000 1.410 62 H HN 0.453 nan 8.280 nan 0.000 0.597 63 G N 1.420 110.397 108.800 0.295 0.000 2.359 63 G HA2 0.164 4.124 3.960 -0.000 0.000 0.293 63 G HA3 0.164 4.124 3.960 -0.000 0.000 0.293 63 G C -1.829 173.213 174.900 0.237 0.000 1.300 63 G CA -0.773 44.418 45.100 0.151 0.000 0.888 63 G HN 0.911 nan 8.290 nan 0.000 0.541 64 H N -3.039 116.103 119.070 0.121 0.000 2.950 64 H HA 0.694 5.249 4.556 -0.001 0.000 0.307 64 H C -1.960 173.365 175.328 -0.005 0.000 1.403 64 H CA -0.750 55.334 56.048 0.059 0.000 1.145 64 H CB 1.357 31.070 29.762 -0.081 0.000 1.844 64 H HN 0.989 nan 8.280 nan 0.000 0.515 65 V N 1.667 121.666 119.914 0.142 0.000 2.577 65 V HA 0.216 4.336 4.120 -0.000 0.000 0.303 65 V C -0.818 175.232 176.094 -0.072 0.000 1.042 65 V CA -0.697 61.573 62.300 -0.050 0.000 0.872 65 V CB 1.739 33.521 31.823 -0.069 0.000 0.998 65 V HN 0.676 nan 8.190 nan 0.000 0.423 66 D N 3.005 123.284 120.400 -0.202 0.000 2.177 66 D HA 0.502 5.142 4.640 -0.000 0.000 0.247 66 D C -0.994 175.127 176.300 -0.298 0.000 1.063 66 D CA 0.072 54.002 54.000 -0.116 0.000 0.867 66 D CB 1.659 42.394 40.800 -0.109 0.000 1.168 66 D HN 0.452 nan 8.370 nan 0.000 0.445 67 W N 1.782 123.175 121.300 0.154 0.000 2.683 67 W HA 0.345 5.006 4.660 0.001 0.000 0.329 67 W C -0.353 176.251 176.519 0.143 0.000 1.037 67 W CA -1.130 56.292 57.345 0.128 0.000 1.232 67 W CB 1.009 30.496 29.460 0.046 0.000 1.390 67 W HN 0.139 nan 8.180 nan 0.000 0.465 68 L N 4.356 125.756 121.223 0.295 0.000 2.455 68 L HA 0.161 4.501 4.340 -0.000 0.000 0.272 68 L C 0.715 177.605 176.870 0.033 0.000 1.174 68 L CA 0.774 55.601 54.840 -0.022 0.000 0.869 68 L CB 0.599 42.671 42.059 0.021 0.000 1.130 68 L HN 0.695 nan 8.230 nan 0.000 0.474 69 M N 3.914 123.472 119.600 -0.071 0.000 2.595 69 M HA 0.059 4.539 4.480 -0.000 0.000 0.248 69 M C -0.673 175.357 176.300 -0.451 0.000 1.119 69 M CA 0.603 55.748 55.300 -0.258 0.000 1.079 69 M CB -0.111 32.251 32.600 -0.397 0.000 1.472 69 M HN 0.489 nan 8.290 nan 0.000 0.501 70 Y N -1.475 118.804 120.300 -0.034 0.000 2.528 70 Y HA 0.503 5.053 4.550 -0.001 0.000 0.335 70 Y C 1.007 176.909 175.900 0.004 0.000 1.093 70 Y CA -0.801 57.288 58.100 -0.018 0.000 1.134 70 Y CB 0.970 39.411 38.460 -0.033 0.000 1.253 70 Y HN -0.117 nan 8.280 nan 0.000 0.478 71 A N -0.233 122.687 122.820 0.165 0.000 2.016 71 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 71 A C 0.348 177.992 177.584 0.099 0.000 1.162 71 A CA 1.106 53.211 52.037 0.112 0.000 0.662 71 A CB -0.149 18.904 19.000 0.088 0.000 0.812 71 A HN 0.688 nan 8.150 nan 0.000 0.450 72 D N 0.259 120.722 120.400 0.104 0.000 2.344 72 D HA 0.389 5.028 4.640 -0.000 0.000 0.239 72 D C 0.118 176.440 176.300 0.037 0.000 1.064 72 D CA 0.144 54.178 54.000 0.057 0.000 0.829 72 D CB 1.652 42.472 40.800 0.034 0.000 1.129 72 D HN 0.303 nan 8.370 nan 0.000 0.506 73 S N 0.000 115.719 115.700 0.031 0.000 2.498 73 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 73 S CA 0.000 58.212 58.200 0.020 0.000 1.107 73 S CB 0.000 63.220 63.200 0.034 0.000 0.593 73 S HN 0.000 nan 8.310 nan 0.000 0.517