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 2z2y_1_B DATA FIRST_RESID 5 DATA SEQUENCE TIRVIVSVDK AKFNPHEVLG IGGHIVYQFK LIPAVVVDVP ANAVGKLKKM DATA SEQUENCE PGVEKVEFDH QAVLL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.680 174.700 -0.033 0.000 1.109 5 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 5 T CB 0.000 68.881 68.868 0.021 0.000 0.612 6 I N -0.516 120.022 120.570 -0.052 0.000 2.846 6 I HA 0.851 5.024 4.170 0.004 0.000 0.307 6 I C -0.270 175.809 176.117 -0.063 0.000 1.053 6 I CA -1.532 59.719 61.300 -0.082 0.000 1.050 6 I CB 2.155 40.062 38.000 -0.156 0.000 1.239 6 I HN 0.884 nan 8.210 nan 0.000 0.439 7 R N 3.828 124.291 120.500 -0.061 0.000 2.265 7 R HA 0.717 5.059 4.340 0.004 0.000 0.319 7 R C -1.025 175.271 176.300 -0.006 0.000 1.006 7 R CA -0.516 55.559 56.100 -0.041 0.000 0.880 7 R CB 1.392 31.670 30.300 -0.036 0.000 1.077 7 R HN 0.754 nan 8.270 nan 0.000 0.454 8 V N 1.817 121.741 119.914 0.018 0.000 3.102 8 V HA 0.679 4.801 4.120 0.004 0.000 0.312 8 V C -0.914 175.205 176.094 0.042 0.000 1.135 8 V CA -1.144 61.195 62.300 0.065 0.000 1.022 8 V CB 2.014 33.910 31.823 0.122 0.000 1.056 8 V HN 0.606 nan 8.190 nan 0.000 0.436 9 I N 2.448 123.040 120.570 0.036 0.000 2.382 9 I HA 0.587 4.759 4.170 0.004 0.000 0.286 9 I C -0.209 175.900 176.117 -0.012 0.000 1.002 9 I CA -0.497 60.829 61.300 0.042 0.000 1.135 9 I CB 1.735 39.771 38.000 0.061 0.000 1.288 9 I HN 0.507 nan 8.210 nan 0.000 0.448 10 V N 4.898 124.791 119.914 -0.036 0.000 2.370 10 V HA 0.409 4.531 4.120 0.004 0.000 0.279 10 V C 0.268 176.265 176.094 -0.162 0.000 1.029 10 V CA -0.584 61.645 62.300 -0.119 0.000 0.870 10 V CB 1.265 32.977 31.823 -0.185 0.000 0.984 10 V HN 0.760 nan 8.190 nan 0.000 0.451 11 S N 4.234 119.842 115.700 -0.152 0.000 2.523 11 S HA 0.582 5.055 4.470 0.004 0.000 0.275 11 S C -0.045 174.430 174.600 -0.207 0.000 1.281 11 S CA -0.499 57.608 58.200 -0.155 0.000 1.050 11 S CB 1.310 64.440 63.200 -0.116 0.000 0.937 11 S HN 0.864 nan 8.310 nan 0.000 0.492 12 V N 0.139 119.923 119.914 -0.217 0.000 2.962 12 V HA 0.655 4.778 4.120 0.004 0.000 0.313 12 V C -0.993 175.050 176.094 -0.084 0.000 1.099 12 V CA -1.248 60.905 62.300 -0.244 0.000 0.971 12 V CB 2.126 33.625 31.823 -0.540 0.000 1.028 12 V HN 0.641 nan 8.190 nan 0.000 0.430 13 D N 2.653 123.046 120.400 -0.011 0.000 2.411 13 D HA 0.339 4.981 4.640 0.004 0.000 0.225 13 D C 1.011 177.366 176.300 0.090 0.000 1.156 13 D CA -0.329 53.691 54.000 0.033 0.000 0.874 13 D CB 1.432 42.256 40.800 0.039 0.000 1.034 13 D HN 0.517 nan 8.370 nan 0.000 0.502 14 K N 2.823 123.269 120.400 0.077 0.000 2.152 14 K HA -0.129 4.194 4.320 0.004 0.000 0.206 14 K C 1.605 178.265 176.600 0.101 0.000 1.048 14 K CA 1.025 57.378 56.287 0.110 0.000 0.933 14 K CB -0.366 32.178 32.500 0.075 0.000 0.721 14 K HN 0.536 nan 8.250 nan 0.000 0.447 15 A N 1.120 123.983 122.820 0.072 0.000 2.121 15 A HA -0.126 4.197 4.320 0.004 0.000 0.218 15 A C 1.794 179.416 177.584 0.063 0.000 1.154 15 A CA 1.378 53.449 52.037 0.057 0.000 0.679 15 A CB -0.001 19.023 19.000 0.040 0.000 0.795 15 A HN 0.227 nan 8.150 nan 0.000 0.458 16 K N -2.707 117.747 120.400 0.091 0.000 2.511 16 K HA 0.190 4.512 4.320 0.004 0.000 0.206 16 K C -0.362 176.314 176.600 0.127 0.000 1.333 16 K CA -0.425 55.915 56.287 0.089 0.000 0.957 16 K CB 0.324 32.872 32.500 0.080 0.000 1.172 16 K HN 0.366 nan 8.250 nan 0.000 0.547 17 F N 3.237 123.195 119.950 0.014 0.000 2.495 17 F HA 0.154 4.684 4.527 0.005 0.000 0.365 17 F C 0.061 175.873 175.800 0.020 0.000 1.090 17 F CA -0.511 57.497 58.000 0.014 0.000 1.235 17 F CB 0.379 39.384 39.000 0.008 0.000 1.119 17 F HN -0.146 nan 8.300 nan 0.000 0.562 18 N N 8.325 126.615 118.700 -0.684 0.000 2.558 18 N HA 0.353 5.096 4.740 0.004 0.000 0.242 18 N C -2.009 172.936 175.510 -0.942 0.000 0.979 18 N CA -2.568 50.142 53.050 -0.566 0.000 0.931 18 N CB 1.279 39.631 38.487 -0.226 0.000 1.122 18 N HN 0.264 nan 8.380 nan 0.000 0.508 19 P HA -0.129 nan 4.420 nan 0.000 0.220 19 P C 0.668 177.730 177.300 -0.397 0.000 1.148 19 P CA 1.258 63.996 63.100 -0.604 0.000 0.803 19 P CB 0.191 31.715 31.700 -0.293 0.000 0.782 20 H N -0.093 118.866 119.070 -0.185 0.000 2.491 20 H HA -0.039 4.519 4.556 0.005 0.000 0.290 20 H C 1.899 177.167 175.328 -0.099 0.000 1.050 20 H CA 0.914 56.900 56.048 -0.104 0.000 1.309 20 H CB -0.246 29.466 29.762 -0.084 0.000 1.392 20 H HN 0.346 nan 8.280 nan 0.000 0.554 21 E N 1.130 121.295 120.200 -0.058 0.000 2.347 21 E HA -0.078 4.274 4.350 0.004 0.000 0.196 21 E C 2.080 178.664 176.600 -0.026 0.000 1.008 21 E CA 0.147 56.514 56.400 -0.054 0.000 0.852 21 E CB 0.301 29.942 29.700 -0.098 0.000 0.783 21 E HN 0.112 nan 8.360 nan 0.000 0.505 22 V N 1.211 121.105 119.914 -0.033 0.000 2.332 22 V HA -0.301 3.821 4.120 0.004 0.000 0.248 22 V C 2.314 178.437 176.094 0.048 0.000 1.055 22 V CA 1.553 63.877 62.300 0.040 0.000 1.038 22 V CB -0.393 31.477 31.823 0.077 0.000 0.651 22 V HN 0.374 nan 8.190 nan 0.000 0.450 23 L N 0.149 121.397 121.223 0.043 0.000 2.083 23 L HA -0.088 4.254 4.340 0.004 0.000 0.209 23 L C 2.674 179.571 176.870 0.044 0.000 1.083 23 L CA 1.633 56.506 54.840 0.054 0.000 0.752 23 L CB -1.268 40.823 42.059 0.053 0.000 0.899 23 L HN 0.465 nan 8.230 nan 0.000 0.433 24 G N 1.661 110.481 108.800 0.033 0.000 2.476 24 G HA2 -0.283 3.680 3.960 0.004 0.000 0.218 24 G HA3 -0.283 3.680 3.960 0.004 0.000 0.218 24 G C 1.429 176.347 174.900 0.030 0.000 1.164 24 G CA 1.156 46.273 45.100 0.027 0.000 0.768 24 G HN 0.607 nan 8.290 nan 0.000 0.560 25 I N -2.019 118.573 120.570 0.036 0.000 3.550 25 I HA 0.427 4.600 4.170 0.004 0.000 0.295 25 I C 1.546 177.688 176.117 0.042 0.000 1.291 25 I CA 0.579 61.902 61.300 0.039 0.000 1.298 25 I CB -0.225 37.802 38.000 0.045 0.000 1.026 25 I HN 0.267 nan 8.210 nan 0.000 0.491 26 G N 0.749 109.577 108.800 0.046 0.000 2.141 26 G HA2 -0.175 3.787 3.960 0.004 0.000 0.231 26 G HA3 -0.175 3.787 3.960 0.004 0.000 0.231 26 G C 0.403 175.347 174.900 0.073 0.000 0.984 26 G CA -0.242 44.889 45.100 0.053 0.000 0.660 26 G HN 0.886 nan 8.290 nan 0.000 0.525 27 G N -0.552 108.291 108.800 0.073 0.000 2.462 27 G HA2 0.795 4.757 3.960 0.004 0.000 0.319 27 G HA3 0.795 4.757 3.960 0.004 0.000 0.319 27 G C -0.514 174.465 174.900 0.131 0.000 1.171 27 G CA -0.070 45.073 45.100 0.073 0.000 0.920 27 G HN 1.385 nan 8.290 nan 0.000 0.499 28 H N -1.693 117.397 119.070 0.032 0.000 2.768 28 H HA 0.642 5.200 4.556 0.004 0.000 0.371 28 H C -0.713 174.636 175.328 0.034 0.000 1.151 28 H CA -1.215 54.849 56.048 0.028 0.000 1.165 28 H CB 1.416 31.189 29.762 0.019 0.000 1.722 28 H HN 0.357 nan 8.280 nan 0.000 0.543 29 I N 3.474 124.089 120.570 0.074 0.000 2.441 29 I HA 0.012 4.184 4.170 0.004 0.000 0.287 29 I C 0.276 176.430 176.117 0.063 0.000 1.049 29 I CA -0.374 60.943 61.300 0.029 0.000 1.381 29 I CB 1.406 39.431 38.000 0.040 0.000 1.409 29 I HN 0.585 nan 8.210 nan 0.000 0.523 30 V N 6.281 126.204 119.914 0.015 0.000 2.788 30 V HA 0.037 4.159 4.120 0.004 0.000 0.241 30 V C -0.332 175.827 176.094 0.108 0.000 1.083 30 V CA 0.499 62.837 62.300 0.064 0.000 1.103 30 V CB 0.016 31.846 31.823 0.012 0.000 0.800 30 V HN 0.687 nan 8.190 nan 0.000 0.476 31 Y N 0.452 120.692 120.300 -0.101 0.000 2.390 31 Y HA 0.466 5.020 4.550 0.008 0.000 0.324 31 Y C -0.871 174.907 175.900 -0.204 0.000 1.151 31 Y CA -0.910 57.079 58.100 -0.185 0.000 1.053 31 Y CB 1.393 39.671 38.460 -0.304 0.000 1.277 31 Y HN 0.129 nan 8.280 nan 0.000 0.432 32 Q N 6.028 125.472 119.800 -0.593 0.000 2.340 32 Q HA 0.334 4.676 4.340 0.004 0.000 0.259 32 Q C -1.229 174.478 176.000 -0.487 0.000 0.964 32 Q CA -0.786 54.811 55.803 -0.343 0.000 0.900 32 Q CB 1.595 30.217 28.738 -0.194 0.000 1.228 32 Q HN 0.577 nan 8.270 nan 0.000 0.449 33 F N 1.785 121.702 119.950 -0.055 0.000 2.529 33 F HA 0.006 4.531 4.527 -0.002 0.000 0.365 33 F C 1.490 177.283 175.800 -0.012 0.000 1.102 33 F CA 0.470 58.521 58.000 0.085 0.000 1.271 33 F CB 0.629 39.712 39.000 0.139 0.000 1.120 33 F HN 0.438 nan 8.300 nan 0.000 0.579 34 K N 2.444 122.950 120.400 0.177 0.000 2.305 34 K HA 0.093 4.415 4.320 0.004 0.000 0.199 34 K C 1.210 177.882 176.600 0.119 0.000 1.047 34 K CA 0.846 57.192 56.287 0.098 0.000 0.976 34 K CB 0.129 32.665 32.500 0.061 0.000 0.765 34 K HN 0.595 nan 8.250 nan 0.000 0.474 35 L N 0.858 122.185 121.223 0.172 0.000 2.731 35 L HA 0.337 4.679 4.340 0.004 0.000 0.240 35 L C 0.544 177.447 176.870 0.056 0.000 1.120 35 L CA -0.228 54.674 54.840 0.103 0.000 0.913 35 L CB 0.162 42.281 42.059 0.100 0.000 1.213 35 L HN 0.094 nan 8.230 nan 0.000 0.515 36 I N -3.906 116.699 120.570 0.060 0.000 2.865 36 I HA 0.471 4.643 4.170 0.004 0.000 0.302 36 I C -2.686 173.435 176.117 0.008 0.000 1.140 36 I CA -2.241 59.042 61.300 -0.028 0.000 1.021 36 I CB 2.386 40.283 38.000 -0.171 0.000 1.233 36 I HN -0.236 nan 8.210 nan 0.000 0.427 37 P HA 0.412 nan 4.420 nan 0.000 0.231 37 P C -0.735 176.538 177.300 -0.045 0.000 1.811 37 P CA 0.149 63.242 63.100 -0.012 0.000 1.051 37 P CB 0.165 31.851 31.700 -0.024 0.000 1.951 38 A N 1.478 124.311 122.820 0.021 0.000 2.572 38 A HA 0.719 5.041 4.320 0.004 0.000 0.295 38 A C -1.431 176.303 177.584 0.250 0.000 1.072 38 A CA -0.788 51.272 52.037 0.038 0.000 0.691 38 A CB 2.263 21.210 19.000 -0.088 0.000 1.291 38 A HN 0.235 nan 8.150 nan 0.000 0.404 39 V N 1.684 121.691 119.914 0.156 0.000 2.808 39 V HA 0.733 4.856 4.120 0.004 0.000 0.308 39 V C -0.902 175.283 176.094 0.151 0.000 1.099 39 V CA -0.407 61.990 62.300 0.162 0.000 0.920 39 V CB 1.652 33.509 31.823 0.058 0.000 1.014 39 V HN 1.926 nan 8.190 nan 0.000 0.425 40 V N 7.957 127.966 119.914 0.159 0.000 2.498 40 V HA 0.845 4.967 4.120 0.004 0.000 0.279 40 V C -0.380 175.728 176.094 0.023 0.000 1.048 40 V CA 0.647 63.006 62.300 0.099 0.000 0.967 40 V CB 1.400 33.286 31.823 0.104 0.000 0.988 40 V HN 1.840 nan 8.190 nan 0.000 0.473 41 V N 3.663 123.570 119.914 -0.013 0.000 2.876 41 V HA 0.725 4.847 4.120 0.004 0.000 0.312 41 V C -1.019 174.994 176.094 -0.134 0.000 1.085 41 V CA -0.654 61.599 62.300 -0.079 0.000 0.945 41 V CB 2.181 33.993 31.823 -0.019 0.000 1.017 41 V HN 0.855 nan 8.190 nan 0.000 0.428 42 D N 2.704 122.923 120.400 -0.302 0.000 2.193 42 D HA 0.715 5.357 4.640 0.004 0.000 0.244 42 D C -0.751 175.464 176.300 -0.143 0.000 1.064 42 D CA 0.164 54.014 54.000 -0.251 0.000 0.845 42 D CB 1.862 42.440 40.800 -0.370 0.000 1.148 42 D HN 0.699 nan 8.370 nan 0.000 0.464 43 V N 3.628 123.510 119.914 -0.052 0.000 2.932 43 V HA 0.409 4.531 4.120 0.004 0.000 0.307 43 V C -2.674 173.421 176.094 0.001 0.000 1.147 43 V CA -2.248 60.049 62.300 -0.005 0.000 0.951 43 V CB 2.759 34.590 31.823 0.013 0.000 1.031 43 V HN 0.314 nan 8.190 nan 0.000 0.426 44 P HA 0.196 nan 4.420 nan 0.000 0.268 44 P C 0.512 177.811 177.300 -0.002 0.000 1.205 44 P CA 0.422 63.526 63.100 0.007 0.000 0.771 44 P CB 0.936 32.646 31.700 0.016 0.000 0.858 45 A N 3.954 126.762 122.820 -0.021 0.000 2.042 45 A HA -0.236 4.086 4.320 0.004 0.000 0.222 45 A C 1.547 179.130 177.584 -0.003 0.000 1.167 45 A CA 1.818 53.834 52.037 -0.035 0.000 0.649 45 A CB -1.056 17.907 19.000 -0.061 0.000 0.809 45 A HN 0.711 nan 8.150 nan 0.000 0.457 46 N N -0.422 118.282 118.700 0.007 0.000 2.353 46 N HA 0.188 4.931 4.740 0.004 0.000 0.185 46 N C 1.169 176.695 175.510 0.027 0.000 1.098 46 N CA 0.904 53.964 53.050 0.017 0.000 0.872 46 N CB -0.023 38.472 38.487 0.013 0.000 0.970 46 N HN 0.396 nan 8.380 nan 0.000 0.467 47 A N 0.575 123.413 122.820 0.030 0.000 2.275 47 A HA 0.284 4.607 4.320 0.004 0.000 0.212 47 A C 2.005 179.619 177.584 0.050 0.000 1.201 47 A CA -0.258 51.802 52.037 0.038 0.000 0.843 47 A CB -0.179 18.843 19.000 0.037 0.000 0.873 47 A HN 0.062 nan 8.150 nan 0.000 0.492 48 V N 0.065 120.014 119.914 0.058 0.000 2.332 48 V HA -0.235 3.887 4.120 0.004 0.000 0.248 48 V C 2.818 178.956 176.094 0.073 0.000 1.055 48 V CA 2.254 64.604 62.300 0.083 0.000 1.038 48 V CB -1.089 30.811 31.823 0.127 0.000 0.651 48 V HN 0.591 nan 8.190 nan 0.000 0.450 49 G N -0.462 108.375 108.800 0.062 0.000 2.459 49 G HA2 -0.273 3.689 3.960 0.004 0.000 0.217 49 G HA3 -0.273 3.689 3.960 0.004 0.000 0.217 49 G C 1.648 176.575 174.900 0.046 0.000 1.183 49 G CA 0.978 46.107 45.100 0.049 0.000 0.776 49 G HN 0.460 nan 8.290 nan 0.000 0.552 50 K N -0.260 120.168 120.400 0.045 0.000 2.074 50 K HA 0.003 4.326 4.320 0.004 0.000 0.209 50 K C 2.452 179.087 176.600 0.058 0.000 1.048 50 K CA 0.868 57.182 56.287 0.046 0.000 0.926 50 K CB -0.361 32.165 32.500 0.042 0.000 0.713 50 K HN 0.265 nan 8.250 nan 0.000 0.444 51 L N 1.553 122.815 121.223 0.065 0.000 1.970 51 L HA -0.253 4.090 4.340 0.004 0.000 0.212 51 L C 2.206 179.121 176.870 0.075 0.000 1.071 51 L CA 1.672 56.562 54.840 0.082 0.000 0.751 51 L CB -0.272 41.834 42.059 0.078 0.000 0.889 51 L HN 0.205 nan 8.230 nan 0.000 0.432 52 K N -0.339 120.093 120.400 0.054 0.000 2.218 52 K HA -0.265 4.057 4.320 0.004 0.000 0.205 52 K C 2.013 178.637 176.600 0.040 0.000 1.046 52 K CA 1.397 57.705 56.287 0.035 0.000 0.933 52 K CB -0.117 32.398 32.500 0.025 0.000 0.728 52 K HN 0.333 nan 8.250 nan 0.000 0.454 53 K N 0.231 120.660 120.400 0.048 0.000 2.314 53 K HA 0.111 4.434 4.320 0.004 0.000 0.198 53 K C 0.730 177.364 176.600 0.058 0.000 1.045 53 K CA -0.069 56.245 56.287 0.045 0.000 0.988 53 K CB 0.206 32.729 32.500 0.038 0.000 0.783 53 K HN 0.072 nan 8.250 nan 0.000 0.484 54 M N 2.222 121.871 119.600 0.081 0.000 2.250 54 M HA 0.022 4.505 4.480 0.004 0.000 0.337 54 M C -2.164 174.209 176.300 0.122 0.000 1.161 54 M CA -1.469 53.893 55.300 0.103 0.000 1.088 54 M CB 0.171 32.865 32.600 0.157 0.000 1.639 54 M HN -0.160 nan 8.290 nan 0.000 0.447 55 P HA 0.067 nan 4.420 nan 0.000 0.269 55 P C 0.712 178.123 177.300 0.185 0.000 1.209 55 P CA 0.545 63.706 63.100 0.101 0.000 0.776 55 P CB 0.510 32.246 31.700 0.060 0.000 0.876 56 G N 0.679 109.570 108.800 0.152 0.000 2.302 56 G HA2 -0.269 3.693 3.960 0.004 0.000 0.263 56 G HA3 -0.269 3.693 3.960 0.004 0.000 0.263 56 G C 0.167 175.143 174.900 0.127 0.000 0.995 56 G CA 0.202 45.412 45.100 0.183 0.000 0.622 56 G HN 0.556 nan 8.290 nan 0.000 0.538 57 V N 1.164 121.158 119.914 0.133 0.000 2.485 57 V HA 0.259 4.381 4.120 0.004 0.000 0.287 57 V C 1.288 177.369 176.094 -0.022 0.000 1.022 57 V CA 1.290 63.584 62.300 -0.009 0.000 1.067 57 V CB 1.226 33.073 31.823 0.040 0.000 0.967 57 V HN 0.534 nan 8.190 nan 0.000 0.479 58 E N 3.186 123.346 120.200 -0.067 0.000 2.330 58 E HA 0.196 4.548 4.350 0.004 0.000 0.200 58 E C 0.575 177.140 176.600 -0.058 0.000 0.922 58 E CA 0.133 56.503 56.400 -0.050 0.000 0.935 58 E CB 0.794 30.462 29.700 -0.054 0.000 0.917 58 E HN 0.613 nan 8.360 nan 0.000 0.491 59 K N 0.511 120.864 120.400 -0.078 0.000 2.557 59 K HA 0.341 4.663 4.320 0.004 0.000 0.261 59 K C -1.913 174.632 176.600 -0.091 0.000 0.932 59 K CA -0.442 55.796 56.287 -0.082 0.000 0.829 59 K CB 2.379 34.828 32.500 -0.084 0.000 1.358 59 K HN -0.188 nan 8.250 nan 0.000 0.430 60 V N 3.532 123.387 119.914 -0.099 0.000 2.349 60 V HA 0.326 4.448 4.120 0.004 0.000 0.284 60 V C -0.690 175.301 176.094 -0.172 0.000 1.014 60 V CA -0.798 61.445 62.300 -0.095 0.000 0.826 60 V CB 1.364 33.160 31.823 -0.047 0.000 1.009 60 V HN 0.685 nan 8.190 nan 0.000 0.431 61 E N 3.410 123.533 120.200 -0.129 0.000 2.197 61 E HA 0.460 4.812 4.350 0.004 0.000 0.281 61 E C -0.573 175.976 176.600 -0.085 0.000 0.995 61 E CA -0.484 55.818 56.400 -0.163 0.000 0.808 61 E CB 1.480 31.128 29.700 -0.088 0.000 1.093 61 E HN 0.370 nan 8.360 nan 0.000 0.394 62 F N 1.085 120.931 119.950 -0.174 0.000 2.450 62 F HA 0.052 4.580 4.527 0.002 0.000 0.339 62 F C 1.318 176.795 175.800 -0.539 0.000 1.146 62 F CA -0.482 57.344 58.000 -0.290 0.000 1.267 62 F CB 0.124 38.988 39.000 -0.226 0.000 1.178 62 F HN 0.218 nan 8.300 nan 0.000 0.585 63 D N 0.844 121.156 120.400 -0.147 0.000 2.345 63 D HA 0.112 4.754 4.640 0.004 0.000 0.247 63 D C -0.347 175.777 176.300 -0.294 0.000 1.108 63 D CA 0.196 54.086 54.000 -0.183 0.000 0.894 63 D CB 0.312 41.077 40.800 -0.060 0.000 1.203 63 D HN 0.314 nan 8.370 nan 0.000 0.430 64 H N 1.040 120.153 119.070 0.071 0.000 2.731 64 H HA 0.208 4.765 4.556 0.002 0.000 0.368 64 H C -0.280 175.069 175.328 0.034 0.000 1.168 64 H CA -0.608 55.474 56.048 0.057 0.000 1.181 64 H CB 1.247 31.040 29.762 0.052 0.000 1.743 64 H HN 0.403 nan 8.280 nan 0.000 0.547 65 Q N 1.022 120.922 119.800 0.166 0.000 2.314 65 Q HA 0.502 4.844 4.340 0.004 0.000 0.258 65 Q C -0.919 175.126 176.000 0.074 0.000 0.954 65 Q CA -0.632 55.224 55.803 0.088 0.000 0.890 65 Q CB 0.634 29.409 28.738 0.061 0.000 1.210 65 Q HN 0.712 nan 8.270 nan 0.000 0.410 66 A N 3.423 126.273 122.820 0.051 0.000 2.306 66 A HA 0.674 4.996 4.320 0.004 0.000 0.330 66 A C -0.905 176.693 177.584 0.022 0.000 1.146 66 A CA -0.534 51.523 52.037 0.035 0.000 0.827 66 A CB 1.529 20.547 19.000 0.030 0.000 1.178 66 A HN 0.738 nan 8.150 nan 0.000 0.490 67 V N 1.728 121.651 119.914 0.016 0.000 2.789 67 V HA 0.703 4.825 4.120 0.004 0.000 0.311 67 V C -0.520 175.579 176.094 0.007 0.000 1.073 67 V CA -0.982 61.324 62.300 0.011 0.000 0.921 67 V CB 1.454 33.282 31.823 0.009 0.000 1.009 67 V HN 1.221 nan 8.190 nan 0.000 0.426 68 L N 4.860 126.087 121.223 0.006 0.000 2.525 68 L HA 0.353 4.695 4.340 0.004 0.000 0.278 68 L C -0.176 176.696 176.870 0.003 0.000 1.218 68 L CA 0.855 55.697 54.840 0.004 0.000 0.878 68 L CB 0.351 42.412 42.059 0.003 0.000 1.127 68 L HN 0.884 nan 8.230 nan 0.000 0.492 69 L N 0.000 121.224 121.223 0.002 0.000 0.000 69 L HA 0.000 4.342 4.340 0.004 0.000 0.000 69 L CA 0.000 54.841 54.840 0.001 0.000 0.000 69 L CB 0.000 42.059 42.059 0.001 0.000 0.000 69 L HN 0.000 nan 8.230 nan 0.000 0.000