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 2zp9_1_L DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGV 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.705 174.600 0.175 0.000 1.055 7 S CA 0.000 58.266 58.200 0.110 0.000 1.107 7 S CB 0.000 63.264 63.200 0.107 0.000 0.593 8 D N 0.871 121.429 120.400 0.263 0.000 2.312 8 D HA 0.691 5.331 4.640 -0.000 0.000 0.248 8 D C -0.836 175.674 176.300 0.350 0.000 1.086 8 D CA -0.033 54.181 54.000 0.358 0.000 0.948 8 D CB 0.868 41.884 40.800 0.360 0.000 1.162 8 D HN 0.417 nan 8.370 nan 0.000 0.446 9 F N -0.990 118.923 119.950 -0.062 0.000 2.645 9 F HA 0.588 5.115 4.527 -0.000 0.000 0.310 9 F C -1.714 173.952 175.800 -0.223 0.000 1.102 9 F CA -1.037 56.838 58.000 -0.209 0.000 0.952 9 F CB 1.106 40.039 39.000 -0.112 0.000 1.326 9 F HN -0.007 nan 8.300 nan 0.000 0.456 10 V N 2.680 122.349 119.914 -0.409 0.000 2.555 10 V HA 0.543 4.663 4.120 -0.000 0.000 0.302 10 V C -0.541 175.412 176.094 -0.235 0.000 1.038 10 V CA -0.930 61.127 62.300 -0.405 0.000 0.887 10 V CB 1.653 33.279 31.823 -0.329 0.000 0.991 10 V HN 0.747 nan 8.190 nan 0.000 0.434 11 V N 5.863 125.640 119.914 -0.229 0.000 2.394 11 V HA 0.513 4.633 4.120 -0.000 0.000 0.282 11 V C -0.414 175.653 176.094 -0.044 0.000 1.031 11 V CA -0.309 61.950 62.300 -0.067 0.000 0.881 11 V CB 1.285 33.102 31.823 -0.011 0.000 0.982 11 V HN 0.691 nan 8.190 nan 0.000 0.451 12 I N 4.810 125.377 120.570 -0.005 0.000 2.410 12 I HA 0.460 4.630 4.170 -0.000 0.000 0.286 12 I C -0.158 175.985 176.117 0.043 0.000 1.009 12 I CA -0.260 61.044 61.300 0.007 0.000 1.111 12 I CB 1.565 39.557 38.000 -0.012 0.000 1.262 12 I HN 0.477 nan 8.210 nan 0.000 0.443 13 K N 5.071 125.522 120.400 0.084 0.000 2.339 13 K HA 0.790 5.110 4.320 -0.000 0.000 0.264 13 K C -0.374 176.269 176.600 0.071 0.000 0.986 13 K CA -0.611 55.725 56.287 0.080 0.000 0.866 13 K CB 1.280 33.840 32.500 0.100 0.000 1.103 13 K HN 0.743 nan 8.250 nan 0.000 0.441 14 A N 5.281 128.123 122.820 0.037 0.000 2.491 14 A HA 0.175 4.495 4.320 -0.000 0.000 0.261 14 A C 0.630 178.229 177.584 0.025 0.000 1.101 14 A CA -0.140 51.912 52.037 0.025 0.000 0.772 14 A CB -0.036 18.969 19.000 0.009 0.000 1.043 14 A HN 0.951 nan 8.150 nan 0.000 0.501 15 L N 1.364 122.605 121.223 0.030 0.000 2.554 15 L HA 0.174 4.514 4.340 -0.000 0.000 0.225 15 L C 1.017 177.893 176.870 0.011 0.000 1.104 15 L CA 0.447 55.301 54.840 0.023 0.000 0.866 15 L CB -0.223 41.861 42.059 0.041 0.000 1.047 15 L HN 0.969 nan 8.230 nan 0.000 0.468 16 E N -2.049 118.155 120.200 0.007 0.000 2.445 16 E HA 0.304 4.654 4.350 -0.000 0.000 0.273 16 E C -1.287 175.311 176.600 -0.004 0.000 0.961 16 E CA -0.981 55.419 56.400 0.000 0.000 0.807 16 E CB 1.188 30.887 29.700 -0.000 0.000 1.362 16 E HN -0.233 nan 8.360 nan 0.000 0.453 17 D N -0.355 120.041 120.400 -0.007 0.000 2.372 17 D HA 0.331 4.971 4.640 -0.000 0.000 0.243 17 D C 0.715 177.006 176.300 -0.015 0.000 1.121 17 D CA 1.554 55.548 54.000 -0.010 0.000 0.898 17 D CB 1.224 42.019 40.800 -0.009 0.000 1.202 17 D HN 0.831 nan 8.370 nan 0.000 0.428 18 G N 1.110 109.899 108.800 -0.019 0.000 2.160 18 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 18 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 18 G C 0.322 175.201 174.900 -0.034 0.000 1.022 18 G CA 0.041 45.125 45.100 -0.027 0.000 0.741 18 G HN 0.478 nan 8.290 nan 0.000 0.508 19 V N 0.676 120.572 119.914 -0.029 0.000 2.585 19 V HA 0.282 4.402 4.120 -0.000 0.000 0.296 19 V C 0.496 176.558 176.094 -0.052 0.000 1.035 19 V CA 0.090 62.369 62.300 -0.034 0.000 1.084 19 V CB 0.898 32.709 31.823 -0.020 0.000 0.953 19 V HN 0.501 nan 8.190 nan 0.000 0.483 20 N N 3.798 122.455 118.700 -0.071 0.000 2.408 20 N HA 0.532 5.271 4.740 -0.000 0.000 0.280 20 N C -0.970 174.477 175.510 -0.105 0.000 1.002 20 N CA -0.499 52.488 53.050 -0.104 0.000 0.907 20 N CB 1.977 40.381 38.487 -0.137 0.000 1.161 20 N HN 0.342 nan 8.380 nan 0.000 0.488 21 V N 3.065 122.912 119.914 -0.111 0.000 2.334 21 V HA 0.426 4.546 4.120 -0.000 0.000 0.281 21 V C -0.490 175.517 176.094 -0.146 0.000 1.016 21 V CA -0.633 61.610 62.300 -0.094 0.000 0.832 21 V CB 0.279 32.075 31.823 -0.044 0.000 0.999 21 V HN 0.538 nan 8.190 nan 0.000 0.439 22 I N 4.217 124.696 120.570 -0.152 0.000 2.354 22 I HA 0.628 4.798 4.170 -0.000 0.000 0.292 22 I C 0.849 176.948 176.117 -0.030 0.000 0.989 22 I CA -0.003 61.178 61.300 -0.198 0.000 1.188 22 I CB 1.690 39.443 38.000 -0.412 0.000 1.342 22 I HN 0.595 nan 8.210 nan 0.000 0.457 23 G N 6.353 115.147 108.800 -0.010 0.000 2.319 23 G HA2 0.628 4.588 3.960 -0.000 0.000 0.308 23 G HA3 0.628 4.588 3.960 -0.000 0.000 0.308 23 G C -0.770 174.333 174.900 0.338 0.000 1.117 23 G CA -0.360 44.834 45.100 0.156 0.000 0.903 23 G HN 0.295 nan 8.290 nan 0.000 0.436 24 L N 1.748 123.201 121.223 0.383 0.000 2.357 24 L HA 0.469 4.809 4.340 -0.000 0.000 0.273 24 L C 1.246 178.301 176.870 0.307 0.000 1.080 24 L CA -0.486 54.563 54.840 0.349 0.000 0.803 24 L CB 1.726 43.935 42.059 0.250 0.000 1.174 24 L HN 0.631 nan 8.230 nan 0.000 0.443 25 T N -0.211 114.471 114.554 0.212 0.000 2.869 25 T HA 0.361 4.711 4.350 -0.000 0.000 0.295 25 T C 0.209 174.945 174.700 0.061 0.000 0.987 25 T CA -0.813 61.356 62.100 0.115 0.000 1.109 25 T CB 0.602 69.514 68.868 0.072 0.000 0.932 25 T HN 0.554 nan 8.240 nan 0.000 0.518 26 R N 1.710 122.230 120.500 0.033 0.000 2.442 26 R HA 0.517 4.857 4.340 -0.000 0.000 0.291 26 R C 0.550 176.838 176.300 -0.020 0.000 1.069 26 R CA 0.848 56.947 56.100 -0.001 0.000 1.022 26 R CB -0.399 29.886 30.300 -0.026 0.000 0.976 26 R HN 1.172 nan 8.270 nan 0.000 0.443 27 G N 1.287 110.075 108.800 -0.021 0.000 2.361 27 G HA2 0.102 4.062 3.960 -0.000 0.000 0.331 27 G HA3 0.102 4.062 3.960 -0.000 0.000 0.331 27 G C 0.033 174.922 174.900 -0.019 0.000 1.324 27 G CA -0.267 44.819 45.100 -0.024 0.000 0.984 27 G HN 0.663 nan 8.290 nan 0.000 0.586 28 A N -0.873 121.936 122.820 -0.019 0.000 1.940 28 A HA 0.195 4.515 4.320 -0.000 0.000 0.219 28 A C 0.891 178.464 177.584 -0.019 0.000 1.176 28 A CA 2.576 54.602 52.037 -0.018 0.000 0.631 28 A CB -0.365 18.626 19.000 -0.016 0.000 0.814 28 A HN 0.663 nan 8.150 nan 0.000 0.446 29 D N -1.502 118.887 120.400 -0.018 0.000 2.340 29 D HA 0.548 5.188 4.640 -0.000 0.000 0.240 29 D C -0.932 175.352 176.300 -0.027 0.000 1.001 29 D CA 0.012 53.998 54.000 -0.024 0.000 0.888 29 D CB 1.574 42.361 40.800 -0.022 0.000 1.310 29 D HN -0.008 nan 8.370 nan 0.000 0.474 30 T N 1.325 115.849 114.554 -0.050 0.000 2.847 30 T HA 0.582 4.932 4.350 -0.000 0.000 0.291 30 T C -0.037 174.578 174.700 -0.142 0.000 0.998 30 T CA -0.985 61.075 62.100 -0.067 0.000 0.967 30 T CB 1.177 70.004 68.868 -0.069 0.000 0.954 30 T HN 0.301 nan 8.240 nan 0.000 0.441 31 R N 1.146 121.580 120.500 -0.109 0.000 2.867 31 R HA 0.649 4.989 4.340 -0.000 0.000 0.268 31 R C -1.380 174.863 176.300 -0.094 0.000 1.014 31 R CA -1.070 54.917 56.100 -0.189 0.000 0.946 31 R CB 0.959 31.223 30.300 -0.061 0.000 1.208 31 R HN 0.271 nan 8.270 nan 0.000 0.477 32 F N 2.493 122.483 119.950 0.068 0.000 2.439 32 F HA 0.158 4.685 4.527 -0.000 0.000 0.356 32 F C 1.566 177.402 175.800 0.060 0.000 1.161 32 F CA -0.549 57.477 58.000 0.043 0.000 1.151 32 F CB 0.056 39.053 39.000 -0.005 0.000 1.222 32 F HN 0.767 nan 8.300 nan 0.000 0.558 33 H N 0.163 119.373 119.070 0.234 0.000 2.497 33 H HA 0.144 4.700 4.556 -0.000 0.000 0.282 33 H C -0.043 175.413 175.328 0.213 0.000 1.003 33 H CA 0.877 57.031 56.048 0.176 0.000 1.307 33 H CB 0.162 30.015 29.762 0.151 0.000 1.437 33 H HN 0.552 nan 8.280 nan 0.000 0.544 34 H N -0.660 118.034 119.070 -0.627 0.000 3.086 34 H HA 0.461 5.017 4.556 -0.000 0.000 0.353 34 H C -1.774 173.387 175.328 -0.279 0.000 1.134 34 H CA -0.667 55.131 56.048 -0.417 0.000 1.248 34 H CB 1.903 31.385 29.762 -0.467 0.000 1.878 34 H HN 0.172 nan 8.280 nan 0.000 0.527 35 S N 3.400 118.556 115.700 -0.906 0.000 2.552 35 S HA 0.369 4.839 4.470 -0.000 0.000 0.314 35 S C -0.981 173.144 174.600 -0.792 0.000 1.099 35 S CA -0.683 57.103 58.200 -0.691 0.000 1.070 35 S CB 0.982 63.956 63.200 -0.378 0.000 0.998 35 S HN 0.662 nan 8.310 nan 0.000 0.474 36 E N 2.715 122.606 120.200 -0.515 0.000 2.242 36 E HA 0.510 4.860 4.350 -0.000 0.000 0.275 36 E C -0.844 175.686 176.600 -0.117 0.000 1.002 36 E CA -0.619 55.667 56.400 -0.190 0.000 0.841 36 E CB 1.117 30.861 29.700 0.074 0.000 1.109 36 E HN 0.488 nan 8.360 nan 0.000 0.394 37 K N 3.118 123.480 120.400 -0.063 0.000 2.206 37 K HA 0.495 4.815 4.320 -0.000 0.000 0.264 37 K C -1.354 175.231 176.600 -0.025 0.000 0.967 37 K CA -0.354 55.902 56.287 -0.051 0.000 0.844 37 K CB 0.529 33.002 32.500 -0.044 0.000 1.099 37 K HN 0.470 nan 8.250 nan 0.000 0.441 38 L N 3.852 125.060 121.223 -0.025 0.000 2.372 38 L HA 0.409 4.749 4.340 -0.000 0.000 0.273 38 L C -0.974 175.889 176.870 -0.012 0.000 0.989 38 L CA -1.059 53.774 54.840 -0.012 0.000 0.841 38 L CB 1.838 43.893 42.059 -0.007 0.000 1.225 38 L HN 0.634 nan 8.230 nan 0.000 0.414 39 D N 2.357 122.752 120.400 -0.008 0.000 2.225 39 D HA 0.147 4.787 4.640 -0.000 0.000 0.249 39 D C 0.047 176.345 176.300 -0.004 0.000 1.052 39 D CA -0.500 53.495 54.000 -0.007 0.000 0.909 39 D CB 1.381 42.176 40.800 -0.007 0.000 1.186 39 D HN 0.247 nan 8.370 nan 0.000 0.431 40 K N 0.697 121.094 120.400 -0.004 0.000 2.472 40 K HA -0.004 4.316 4.320 -0.000 0.000 0.269 40 K C 0.978 177.577 176.600 -0.002 0.000 1.056 40 K CA 1.197 57.483 56.287 -0.002 0.000 1.158 40 K CB -0.290 32.208 32.500 -0.004 0.000 0.821 40 K HN 0.692 nan 8.250 nan 0.000 0.486 41 G N 2.731 111.531 108.800 -0.001 0.000 2.175 41 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 41 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 41 G C -0.159 174.742 174.900 0.002 0.000 0.982 41 G CA 0.224 45.322 45.100 -0.003 0.000 0.641 41 G HN 0.665 nan 8.290 nan 0.000 0.527 42 E N -0.074 120.129 120.200 0.005 0.000 2.301 42 E HA 0.514 4.864 4.350 -0.000 0.000 0.275 42 E C -0.078 176.531 176.600 0.015 0.000 1.030 42 E CA -0.461 55.943 56.400 0.008 0.000 0.852 42 E CB 1.748 31.451 29.700 0.006 0.000 1.060 42 E HN 0.122 nan 8.360 nan 0.000 0.401 43 V N 4.273 124.198 119.914 0.018 0.000 2.513 43 V HA 0.336 4.456 4.120 -0.000 0.000 0.299 43 V C -0.725 175.385 176.094 0.027 0.000 1.035 43 V CA -0.838 61.478 62.300 0.027 0.000 0.889 43 V CB 1.486 33.328 31.823 0.032 0.000 0.988 43 V HN 0.434 nan 8.190 nan 0.000 0.440 44 L N 6.604 127.844 121.223 0.028 0.000 2.356 44 L HA 0.733 5.073 4.340 -0.000 0.000 0.277 44 L C -0.926 175.966 176.870 0.036 0.000 0.996 44 L CA -0.083 54.774 54.840 0.029 0.000 0.822 44 L CB 1.463 43.536 42.059 0.023 0.000 1.256 44 L HN 0.540 nan 8.230 nan 0.000 0.413 45 I N 5.288 125.889 120.570 0.052 0.000 2.339 45 I HA 0.771 4.941 4.170 -0.000 0.000 0.290 45 I C 0.072 176.230 176.117 0.069 0.000 0.994 45 I CA -0.239 61.116 61.300 0.093 0.000 1.191 45 I CB 1.577 39.664 38.000 0.144 0.000 1.343 45 I HN 0.743 nan 8.210 nan 0.000 0.458 46 A N 5.767 128.615 122.820 0.046 0.000 2.343 46 A HA 0.691 5.011 4.320 -0.000 0.000 0.308 46 A C -0.617 176.932 177.584 -0.059 0.000 1.092 46 A CA -0.634 51.395 52.037 -0.012 0.000 0.751 46 A CB 0.940 19.911 19.000 -0.048 0.000 1.203 46 A HN 0.676 nan 8.150 nan 0.000 0.452 47 Q N 0.832 120.618 119.800 -0.023 0.000 2.259 47 Q HA 0.452 4.791 4.340 -0.000 0.000 0.246 47 Q C -1.198 174.761 176.000 -0.069 0.000 0.920 47 Q CA -0.319 55.469 55.803 -0.024 0.000 0.895 47 Q CB 1.170 29.936 28.738 0.046 0.000 1.220 47 Q HN 0.650 nan 8.270 nan 0.000 0.439 48 F N 1.401 121.412 119.950 0.102 0.000 2.495 48 F HA 0.128 4.655 4.527 -0.000 0.000 0.365 48 F C 1.043 176.885 175.800 0.070 0.000 1.090 48 F CA -0.012 58.036 58.000 0.080 0.000 1.235 48 F CB 0.515 39.551 39.000 0.059 0.000 1.119 48 F HN 0.424 nan 8.300 nan 0.000 0.562 49 T N -1.315 113.391 114.554 0.254 0.000 2.858 49 T HA 0.278 4.628 4.350 -0.000 0.000 0.285 49 T C 0.939 175.702 174.700 0.105 0.000 1.052 49 T CA -0.792 61.403 62.100 0.159 0.000 1.009 49 T CB 1.493 70.449 68.868 0.146 0.000 1.241 49 T HN 0.627 nan 8.240 nan 0.000 0.542 50 E N -0.122 120.112 120.200 0.056 0.000 2.114 50 E HA -0.285 4.065 4.350 -0.000 0.000 0.199 50 E C 1.382 177.867 176.600 -0.192 0.000 1.008 50 E CA 1.885 58.237 56.400 -0.080 0.000 0.810 50 E CB -0.193 29.431 29.700 -0.126 0.000 0.739 50 E HN 0.768 nan 8.360 nan 0.000 0.456 51 H N -1.487 117.568 119.070 -0.025 0.000 2.562 51 H HA 0.171 4.727 4.556 -0.000 0.000 0.267 51 H C -0.163 175.116 175.328 -0.083 0.000 0.959 51 H CA 0.902 56.896 56.048 -0.090 0.000 1.204 51 H CB 0.835 30.494 29.762 -0.171 0.000 1.430 51 H HN -0.095 nan 8.280 nan 0.000 0.545 52 T N -0.133 114.496 114.554 0.125 0.000 2.815 52 T HA 0.286 4.635 4.350 -0.000 0.000 0.289 52 T C 0.369 175.218 174.700 0.249 0.000 1.000 52 T CA -0.527 61.697 62.100 0.207 0.000 0.958 52 T CB 1.472 70.522 68.868 0.304 0.000 0.944 52 T HN 0.254 nan 8.240 nan 0.000 0.442 53 S N 0.525 116.351 115.700 0.211 0.000 2.733 53 S HA 0.637 5.107 4.470 -0.000 0.000 0.247 53 S C 0.325 174.995 174.600 0.117 0.000 1.043 53 S CA -0.485 57.791 58.200 0.126 0.000 1.066 53 S CB 0.576 63.788 63.200 0.020 0.000 1.045 53 S HN 0.922 nan 8.310 nan 0.000 0.586 54 A N 1.197 124.170 122.820 0.256 0.000 2.465 54 A HA 0.748 5.068 4.320 -0.000 0.000 0.292 54 A C -1.145 176.624 177.584 0.308 0.000 1.041 54 A CA -0.610 51.586 52.037 0.265 0.000 0.718 54 A CB 0.944 20.042 19.000 0.164 0.000 1.266 54 A HN 0.374 nan 8.150 nan 0.000 0.403 55 I N 1.624 122.385 120.570 0.318 0.000 2.377 55 I HA 0.438 4.607 4.170 -0.000 0.000 0.293 55 I C 0.113 176.305 176.117 0.125 0.000 0.987 55 I CA -0.444 60.966 61.300 0.183 0.000 1.185 55 I CB 2.011 40.067 38.000 0.094 0.000 1.341 55 I HN 0.656 nan 8.210 nan 0.000 0.455 56 K N 5.381 125.821 120.400 0.067 0.000 2.323 56 K HA 0.636 4.955 4.320 -0.000 0.000 0.259 56 K C -1.492 175.085 176.600 -0.037 0.000 0.947 56 K CA -0.565 55.733 56.287 0.019 0.000 0.819 56 K CB 1.779 34.277 32.500 -0.003 0.000 1.109 56 K HN 0.362 nan 8.250 nan 0.000 0.429 57 V N 5.367 125.264 119.914 -0.030 0.000 2.357 57 V HA 0.421 4.541 4.120 -0.000 0.000 0.284 57 V C -0.263 175.801 176.094 -0.049 0.000 1.018 57 V CA -0.773 61.501 62.300 -0.043 0.000 0.841 57 V CB 1.248 33.052 31.823 -0.031 0.000 0.991 57 V HN 0.723 nan 8.190 nan 0.000 0.437 58 R N 3.444 123.904 120.500 -0.067 0.000 2.338 58 R HA 0.712 5.052 4.340 -0.000 0.000 0.317 58 R C 0.381 176.653 176.300 -0.047 0.000 0.968 58 R CA -0.036 56.026 56.100 -0.063 0.000 0.849 58 R CB 1.842 32.087 30.300 -0.091 0.000 1.128 58 R HN 1.060 nan 8.270 nan 0.000 0.448 59 G N 2.307 111.088 108.800 -0.032 0.000 2.690 59 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.686 59 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.686 59 G C -0.883 174.010 174.900 -0.011 0.000 1.277 59 G CA -1.001 44.086 45.100 -0.022 0.000 0.799 59 G HN 0.509 nan 8.290 nan 0.000 0.613 60 K N 0.432 120.831 120.400 -0.003 0.000 2.430 60 K HA 0.426 4.746 4.320 -0.000 0.000 0.280 60 K C 0.578 177.190 176.600 0.020 0.000 1.063 60 K CA 1.163 57.455 56.287 0.010 0.000 1.071 60 K CB 0.352 32.860 32.500 0.013 0.000 0.899 60 K HN 1.403 nan 8.250 nan 0.000 0.473 61 A N 3.825 126.663 122.820 0.030 0.000 2.594 61 A HA 0.335 4.655 4.320 -0.000 0.000 0.295 61 A C -2.079 175.557 177.584 0.087 0.000 1.071 61 A CA -0.764 51.304 52.037 0.052 0.000 0.685 61 A CB 0.832 19.845 19.000 0.022 0.000 1.285 61 A HN 0.635 nan 8.150 nan 0.000 0.405 62 Y N 1.124 121.414 120.300 -0.016 0.000 2.326 62 Y HA 0.704 5.254 4.550 -0.000 0.000 0.337 62 Y C -0.556 175.331 175.900 -0.023 0.000 1.023 62 Y CA -0.349 57.742 58.100 -0.016 0.000 1.143 62 Y CB 0.857 39.309 38.460 -0.013 0.000 1.183 62 Y HN 0.521 nan 8.280 nan 0.000 0.485 63 I N 5.993 126.315 120.570 -0.414 0.000 2.436 63 I HA 0.310 4.480 4.170 -0.000 0.000 0.289 63 I C -0.857 175.048 176.117 -0.354 0.000 1.010 63 I CA -0.638 60.498 61.300 -0.273 0.000 1.098 63 I CB 1.872 39.764 38.000 -0.180 0.000 1.266 63 I HN 0.493 nan 8.210 nan 0.000 0.434 64 Q N 4.572 124.244 119.800 -0.212 0.000 2.322 64 Q HA 0.542 4.882 4.340 -0.000 0.000 0.265 64 Q C -0.569 175.278 176.000 -0.254 0.000 0.985 64 Q CA -0.564 55.125 55.803 -0.190 0.000 0.849 64 Q CB 2.421 31.104 28.738 -0.091 0.000 1.274 64 Q HN 0.785 nan 8.270 nan 0.000 0.449 65 T N -1.711 112.704 114.554 -0.231 0.000 2.831 65 T HA 0.341 4.691 4.350 -0.000 0.000 0.287 65 T C 0.802 175.353 174.700 -0.248 0.000 1.070 65 T CA -0.844 61.082 62.100 -0.290 0.000 1.010 65 T CB 1.392 70.132 68.868 -0.213 0.000 1.264 65 T HN 0.693 nan 8.240 nan 0.000 0.532 66 R N -0.183 120.148 120.500 -0.282 0.000 2.139 66 R HA -0.191 4.149 4.340 -0.000 0.000 0.243 66 R C 1.704 177.968 176.300 -0.061 0.000 1.145 66 R CA 1.879 57.875 56.100 -0.173 0.000 0.976 66 R CB -0.635 29.559 30.300 -0.177 0.000 0.866 66 R HN 0.748 nan 8.270 nan 0.000 0.449 67 H N -1.253 117.801 119.070 -0.028 0.000 2.307 67 H HA 0.216 4.772 4.556 -0.000 0.000 0.303 67 H C 1.362 176.671 175.328 -0.031 0.000 1.073 67 H CA 1.420 57.455 56.048 -0.021 0.000 1.338 67 H CB -0.049 29.702 29.762 -0.019 0.000 1.389 67 H HN 0.502 nan 8.280 nan 0.000 0.503 68 G N -0.948 107.894 108.800 0.071 0.000 2.593 68 G HA2 0.320 4.280 3.960 -0.000 0.000 0.103 68 G HA3 0.320 4.280 3.960 -0.000 0.000 0.103 68 G C -1.169 173.694 174.900 -0.061 0.000 1.103 68 G CA 0.110 45.215 45.100 0.008 0.000 1.109 68 G HN 0.174 nan 8.290 nan 0.000 0.516 69 V N 0.000 119.863 119.914 -0.085 0.000 2.409 69 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 69 V CA 0.000 62.176 62.300 -0.207 0.000 1.235 69 V CB 0.000 31.695 31.823 -0.213 0.000 1.184 69 V HN 0.000 nan 8.190 nan 0.000 0.556