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_G 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 0.000 174.689 174.600 0.149 0.000 1.055 7 S CA 0.000 58.269 58.200 0.115 0.000 1.107 7 S CB 0.000 63.269 63.200 0.115 0.000 0.593 8 D N 1.914 122.389 120.400 0.125 0.000 2.312 8 D HA 0.745 5.385 4.640 0.000 0.000 0.248 8 D C -0.483 175.866 176.300 0.081 0.000 1.086 8 D CA -0.014 54.008 54.000 0.036 0.000 0.948 8 D CB 0.851 41.648 40.800 -0.005 0.000 1.162 8 D HN 0.354 nan 8.370 nan 0.000 0.446 9 F N -1.019 118.881 119.950 -0.084 0.000 2.645 9 F HA 0.602 5.129 4.527 0.000 0.000 0.310 9 F C -1.564 174.114 175.800 -0.204 0.000 1.102 9 F CA -1.077 56.816 58.000 -0.177 0.000 0.952 9 F CB 0.837 39.775 39.000 -0.104 0.000 1.326 9 F HN -0.004 nan 8.300 nan 0.000 0.456 10 V N 2.325 122.219 119.914 -0.033 0.000 2.555 10 V HA 0.587 4.707 4.120 0.000 0.000 0.302 10 V C -0.619 175.524 176.094 0.083 0.000 1.038 10 V CA -0.973 61.283 62.300 -0.074 0.000 0.887 10 V CB 1.739 33.438 31.823 -0.206 0.000 0.991 10 V HN 0.773 nan 8.190 nan 0.000 0.434 11 V N 5.936 125.904 119.914 0.090 0.000 2.383 11 V HA 0.482 4.602 4.120 0.000 0.000 0.275 11 V C -0.335 175.787 176.094 0.047 0.000 1.036 11 V CA -0.214 62.147 62.300 0.102 0.000 0.889 11 V CB 1.282 33.196 31.823 0.152 0.000 0.985 11 V HN 0.667 nan 8.190 nan 0.000 0.459 12 I N 5.397 125.993 120.570 0.044 0.000 2.410 12 I HA 0.419 4.589 4.170 0.000 0.000 0.286 12 I C -0.043 176.117 176.117 0.071 0.000 1.009 12 I CA -0.140 61.184 61.300 0.040 0.000 1.111 12 I CB 1.550 39.548 38.000 -0.004 0.000 1.262 12 I HN 0.429 nan 8.210 nan 0.000 0.443 13 K N 5.645 126.125 120.400 0.133 0.000 2.293 13 K HA 0.705 5.026 4.320 0.000 0.000 0.267 13 K C -0.431 176.221 176.600 0.087 0.000 1.010 13 K CA -0.626 55.727 56.287 0.110 0.000 0.875 13 K CB 1.374 33.953 32.500 0.131 0.000 1.106 13 K HN 0.710 nan 8.250 nan 0.000 0.450 14 A N 5.264 128.108 122.820 0.040 0.000 2.524 14 A HA 0.129 4.449 4.320 0.000 0.000 0.250 14 A C 0.755 178.353 177.584 0.024 0.000 1.078 14 A CA 0.020 52.072 52.037 0.025 0.000 0.761 14 A CB -0.014 18.990 19.000 0.005 0.000 1.012 14 A HN 0.922 nan 8.150 nan 0.000 0.500 15 L N 1.351 122.591 121.223 0.030 0.000 2.554 15 L HA 0.180 4.520 4.340 0.000 0.000 0.225 15 L C 0.953 177.829 176.870 0.009 0.000 1.104 15 L CA 0.384 55.237 54.840 0.022 0.000 0.866 15 L CB -0.211 41.872 42.059 0.040 0.000 1.047 15 L HN 0.954 nan 8.230 nan 0.000 0.468 16 E N -2.209 117.995 120.200 0.007 0.000 2.445 16 E HA 0.326 4.676 4.350 0.000 0.000 0.273 16 E C -1.339 175.258 176.600 -0.004 0.000 0.961 16 E CA -1.017 55.383 56.400 0.001 0.000 0.807 16 E CB 1.098 30.799 29.700 0.001 0.000 1.362 16 E HN -0.175 nan 8.360 nan 0.000 0.453 17 D N -0.255 120.141 120.400 -0.006 0.000 2.304 17 D HA 0.319 4.960 4.640 0.000 0.000 0.247 17 D C 0.696 176.989 176.300 -0.012 0.000 1.089 17 D CA 1.077 55.072 54.000 -0.009 0.000 0.910 17 D CB 1.331 42.126 40.800 -0.008 0.000 1.199 17 D HN 0.861 nan 8.370 nan 0.000 0.426 18 G N 0.771 109.562 108.800 -0.016 0.000 2.160 18 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 18 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 18 G C 0.304 175.186 174.900 -0.030 0.000 1.022 18 G CA -0.091 44.995 45.100 -0.022 0.000 0.741 18 G HN 0.446 nan 8.290 nan 0.000 0.508 19 V N 0.211 120.109 119.914 -0.028 0.000 2.655 19 V HA 0.292 4.412 4.120 0.000 0.000 0.300 19 V C 0.701 176.763 176.094 -0.054 0.000 1.044 19 V CA 0.162 62.441 62.300 -0.035 0.000 1.095 19 V CB 1.142 32.952 31.823 -0.022 0.000 0.952 19 V HN 0.466 nan 8.190 nan 0.000 0.485 20 N N 2.619 121.275 118.700 -0.073 0.000 2.372 20 N HA 0.577 5.317 4.740 0.000 0.000 0.291 20 N C -1.116 174.317 175.510 -0.128 0.000 1.024 20 N CA -0.514 52.471 53.050 -0.109 0.000 0.873 20 N CB 2.129 40.538 38.487 -0.130 0.000 1.206 20 N HN 0.438 nan 8.380 nan 0.000 0.486 21 V N 3.379 123.201 119.914 -0.154 0.000 2.334 21 V HA 0.447 4.567 4.120 0.000 0.000 0.281 21 V C -0.382 175.567 176.094 -0.240 0.000 1.016 21 V CA -0.636 61.566 62.300 -0.163 0.000 0.832 21 V CB 0.246 31.986 31.823 -0.138 0.000 0.999 21 V HN 0.521 nan 8.190 nan 0.000 0.439 22 I N 3.831 124.263 120.570 -0.229 0.000 2.354 22 I HA 0.653 4.823 4.170 0.000 0.000 0.292 22 I C 0.898 176.941 176.117 -0.124 0.000 0.989 22 I CA -0.016 61.116 61.300 -0.280 0.000 1.188 22 I CB 1.693 39.388 38.000 -0.509 0.000 1.342 22 I HN 0.631 nan 8.210 nan 0.000 0.457 23 G N 6.521 115.247 108.800 -0.123 0.000 2.335 23 G HA2 0.642 4.602 3.960 0.000 0.000 0.314 23 G HA3 0.642 4.602 3.960 0.000 0.000 0.314 23 G C -0.780 174.224 174.900 0.174 0.000 1.129 23 G CA -0.373 44.732 45.100 0.007 0.000 0.912 23 G HN 0.314 nan 8.290 nan 0.000 0.443 24 L N 1.715 123.114 121.223 0.293 0.000 2.343 24 L HA 0.476 4.817 4.340 0.000 0.000 0.275 24 L C 1.247 178.307 176.870 0.316 0.000 1.056 24 L CA -0.481 54.547 54.840 0.314 0.000 0.804 24 L CB 1.883 44.083 42.059 0.235 0.000 1.203 24 L HN 0.629 nan 8.230 nan 0.000 0.440 25 T N -0.001 114.709 114.554 0.260 0.000 2.869 25 T HA 0.329 4.679 4.350 0.000 0.000 0.295 25 T C 0.206 174.960 174.700 0.090 0.000 0.987 25 T CA -0.757 61.451 62.100 0.179 0.000 1.109 25 T CB 0.528 69.455 68.868 0.098 0.000 0.932 25 T HN 0.542 nan 8.240 nan 0.000 0.518 26 R N 1.847 122.388 120.500 0.068 0.000 2.442 26 R HA 0.524 4.864 4.340 0.000 0.000 0.291 26 R C 0.605 176.906 176.300 0.002 0.000 1.069 26 R CA 0.934 57.043 56.100 0.014 0.000 1.022 26 R CB -0.368 29.926 30.300 -0.010 0.000 0.976 26 R HN 1.167 nan 8.270 nan 0.000 0.443 27 G N 1.291 110.085 108.800 -0.011 0.000 2.361 27 G HA2 0.104 4.064 3.960 0.000 0.000 0.331 27 G HA3 0.104 4.064 3.960 0.000 0.000 0.331 27 G C 0.011 174.903 174.900 -0.013 0.000 1.324 27 G CA -0.287 44.806 45.100 -0.012 0.000 0.984 27 G HN 0.638 nan 8.290 nan 0.000 0.586 28 A N -0.765 122.047 122.820 -0.013 0.000 1.940 28 A HA 0.235 4.555 4.320 0.000 0.000 0.219 28 A C 0.915 178.489 177.584 -0.016 0.000 1.176 28 A CA 2.597 54.626 52.037 -0.015 0.000 0.631 28 A CB -0.596 18.397 19.000 -0.013 0.000 0.814 28 A HN 0.853 nan 8.150 nan 0.000 0.446 29 D N -1.675 118.716 120.400 -0.015 0.000 2.340 29 D HA 0.548 5.189 4.640 0.000 0.000 0.240 29 D C -0.790 175.497 176.300 -0.022 0.000 1.001 29 D CA -0.230 53.758 54.000 -0.021 0.000 0.888 29 D CB 1.504 42.292 40.800 -0.019 0.000 1.310 29 D HN 0.006 nan 8.370 nan 0.000 0.474 30 T N 0.329 114.858 114.554 -0.042 0.000 2.840 30 T HA 0.650 5.000 4.350 0.000 0.000 0.287 30 T C -0.386 174.246 174.700 -0.113 0.000 0.991 30 T CA -1.121 60.948 62.100 -0.051 0.000 0.964 30 T CB 0.936 69.772 68.868 -0.053 0.000 0.954 30 T HN 0.471 nan 8.240 nan 0.000 0.438 31 R N 1.009 121.463 120.500 -0.077 0.000 2.867 31 R HA 0.666 5.006 4.340 0.000 0.000 0.268 31 R C -1.455 174.819 176.300 -0.043 0.000 1.014 31 R CA -1.046 54.969 56.100 -0.141 0.000 0.946 31 R CB 0.948 31.232 30.300 -0.026 0.000 1.208 31 R HN 0.290 nan 8.270 nan 0.000 0.477 32 F N 2.644 122.639 119.950 0.074 0.000 2.468 32 F HA 0.157 4.684 4.527 0.000 0.000 0.356 32 F C 1.481 177.334 175.800 0.089 0.000 1.167 32 F CA -0.484 57.549 58.000 0.055 0.000 1.135 32 F CB 0.123 39.132 39.000 0.016 0.000 1.197 32 F HN 0.780 nan 8.300 nan 0.000 0.569 33 H N -0.236 118.981 119.070 0.244 0.000 2.547 33 H HA 0.154 4.710 4.556 0.000 0.000 0.272 33 H C -0.090 175.373 175.328 0.224 0.000 0.971 33 H CA 0.650 56.805 56.048 0.179 0.000 1.245 33 H CB 0.221 30.061 29.762 0.130 0.000 1.440 33 H HN 0.485 nan 8.280 nan 0.000 0.540 34 H N -0.347 118.492 119.070 -0.385 0.000 3.087 34 H HA 0.489 5.045 4.556 0.000 0.000 0.348 34 H C -1.737 173.480 175.328 -0.184 0.000 1.092 34 H CA -0.998 54.895 56.048 -0.258 0.000 1.285 34 H CB 1.924 31.491 29.762 -0.325 0.000 1.875 34 H HN 0.165 nan 8.280 nan 0.000 0.512 35 S N 3.456 118.955 115.700 -0.334 0.000 2.519 35 S HA 0.439 4.909 4.470 0.000 0.000 0.309 35 S C -0.849 173.464 174.600 -0.479 0.000 1.100 35 S CA -0.657 57.277 58.200 -0.444 0.000 1.059 35 S CB 0.940 63.994 63.200 -0.244 0.000 1.008 35 S HN 0.672 nan 8.310 nan 0.000 0.478 36 E N 2.674 122.571 120.200 -0.505 0.000 2.214 36 E HA 0.527 4.878 4.350 0.000 0.000 0.274 36 E C -0.856 175.666 176.600 -0.129 0.000 0.977 36 E CA -0.715 55.542 56.400 -0.238 0.000 0.827 36 E CB 0.858 30.447 29.700 -0.185 0.000 1.130 36 E HN 0.577 nan 8.360 nan 0.000 0.394 37 K N 2.922 123.286 120.400 -0.059 0.000 2.206 37 K HA 0.520 4.840 4.320 0.000 0.000 0.264 37 K C -1.136 175.445 176.600 -0.031 0.000 0.967 37 K CA -0.427 55.832 56.287 -0.047 0.000 0.844 37 K CB 1.090 33.571 32.500 -0.031 0.000 1.099 37 K HN 0.372 nan 8.250 nan 0.000 0.441 38 L N 3.440 124.644 121.223 -0.032 0.000 2.372 38 L HA 0.359 4.699 4.340 0.000 0.000 0.273 38 L C -1.135 175.725 176.870 -0.016 0.000 0.989 38 L CA -0.881 53.947 54.840 -0.021 0.000 0.841 38 L CB 1.800 43.848 42.059 -0.020 0.000 1.225 38 L HN 0.816 nan 8.230 nan 0.000 0.414 39 D N 2.700 123.093 120.400 -0.012 0.000 2.264 39 D HA 0.133 4.773 4.640 0.000 0.000 0.249 39 D C -0.016 176.280 176.300 -0.008 0.000 1.070 39 D CA -0.448 53.547 54.000 -0.010 0.000 0.912 39 D CB 1.166 41.961 40.800 -0.009 0.000 1.193 39 D HN 0.244 nan 8.370 nan 0.000 0.427 40 K N 1.248 121.644 120.400 -0.007 0.000 2.472 40 K HA -0.046 4.274 4.320 0.000 0.000 0.269 40 K C 0.938 177.533 176.600 -0.008 0.000 1.056 40 K CA 1.123 57.406 56.287 -0.006 0.000 1.158 40 K CB -0.373 32.123 32.500 -0.006 0.000 0.821 40 K HN 0.696 nan 8.250 nan 0.000 0.486 41 G N 2.633 111.428 108.800 -0.008 0.000 2.175 41 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 41 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 41 G C -0.346 174.548 174.900 -0.010 0.000 0.982 41 G CA 0.274 45.366 45.100 -0.013 0.000 0.641 41 G HN 0.675 nan 8.290 nan 0.000 0.527 42 E N 0.041 120.238 120.200 -0.005 0.000 2.283 42 E HA 0.502 4.852 4.350 0.000 0.000 0.278 42 E C 0.134 176.736 176.600 0.003 0.000 1.027 42 E CA -0.471 55.927 56.400 -0.004 0.000 0.843 42 E CB 1.912 31.609 29.700 -0.005 0.000 1.062 42 E HN 0.205 nan 8.360 nan 0.000 0.401 43 V N 3.662 123.577 119.914 0.003 0.000 2.483 43 V HA 0.373 4.494 4.120 0.000 0.000 0.295 43 V C -0.665 175.431 176.094 0.003 0.000 1.035 43 V CA -0.937 61.370 62.300 0.011 0.000 0.896 43 V CB 1.311 33.141 31.823 0.012 0.000 0.986 43 V HN 0.422 nan 8.190 nan 0.000 0.447 44 L N 5.973 127.199 121.223 0.005 0.000 2.381 44 L HA 0.705 5.045 4.340 0.000 0.000 0.274 44 L C -0.863 176.005 176.870 -0.005 0.000 0.988 44 L CA -0.213 54.623 54.840 -0.006 0.000 0.824 44 L CB 1.476 43.526 42.059 -0.016 0.000 1.263 44 L HN 0.568 nan 8.230 nan 0.000 0.410 45 I N 5.292 125.850 120.570 -0.020 0.000 2.330 45 I HA 0.721 4.891 4.170 0.000 0.000 0.289 45 I C 0.029 176.121 176.117 -0.041 0.000 1.001 45 I CA -0.063 61.218 61.300 -0.030 0.000 1.193 45 I CB 1.564 39.502 38.000 -0.103 0.000 1.345 45 I HN 0.732 nan 8.210 nan 0.000 0.461 46 A N 6.232 129.041 122.820 -0.018 0.000 2.343 46 A HA 0.648 4.968 4.320 0.000 0.000 0.308 46 A C -0.572 176.982 177.584 -0.049 0.000 1.092 46 A CA -0.658 51.354 52.037 -0.042 0.000 0.751 46 A CB 0.979 19.934 19.000 -0.075 0.000 1.203 46 A HN 0.636 nan 8.150 nan 0.000 0.452 47 Q N 0.978 120.775 119.800 -0.006 0.000 2.259 47 Q HA 0.385 4.725 4.340 0.000 0.000 0.246 47 Q C -1.174 174.829 176.000 0.005 0.000 0.920 47 Q CA -0.317 55.505 55.803 0.032 0.000 0.895 47 Q CB 1.220 30.016 28.738 0.097 0.000 1.220 47 Q HN 0.641 nan 8.270 nan 0.000 0.439 48 F N 1.532 121.540 119.950 0.097 0.000 2.495 48 F HA 0.107 4.635 4.527 0.000 0.000 0.365 48 F C 1.064 176.907 175.800 0.071 0.000 1.090 48 F CA 0.033 58.077 58.000 0.074 0.000 1.235 48 F CB 0.619 39.643 39.000 0.041 0.000 1.119 48 F HN 0.422 nan 8.300 nan 0.000 0.562 49 T N -0.972 113.761 114.554 0.299 0.000 2.858 49 T HA 0.273 4.623 4.350 0.000 0.000 0.285 49 T C 0.924 175.683 174.700 0.099 0.000 1.052 49 T CA -0.785 61.421 62.100 0.177 0.000 1.009 49 T CB 1.511 70.485 68.868 0.177 0.000 1.241 49 T HN 0.571 nan 8.240 nan 0.000 0.542 50 E N -0.009 120.201 120.200 0.016 0.000 2.097 50 E HA -0.261 4.089 4.350 0.000 0.000 0.196 50 E C 1.386 177.848 176.600 -0.229 0.000 1.000 50 E CA 1.869 58.185 56.400 -0.141 0.000 0.804 50 E CB -0.205 29.348 29.700 -0.246 0.000 0.740 50 E HN 0.770 nan 8.360 nan 0.000 0.454 51 H N -1.645 117.442 119.070 0.029 0.000 2.595 51 H HA 0.164 4.720 4.556 0.000 0.000 0.265 51 H C -0.173 175.178 175.328 0.038 0.000 0.953 51 H CA 0.658 56.690 56.048 -0.027 0.000 1.197 51 H CB 0.848 30.537 29.762 -0.122 0.000 1.438 51 H HN -0.111 nan 8.280 nan 0.000 0.531 52 T N -0.208 114.495 114.554 0.249 0.000 2.809 52 T HA 0.234 4.584 4.350 0.000 0.000 0.284 52 T C 0.465 175.336 174.700 0.285 0.000 0.992 52 T CA -0.516 61.783 62.100 0.331 0.000 0.957 52 T CB 1.515 70.655 68.868 0.453 0.000 0.942 52 T HN 0.261 nan 8.240 nan 0.000 0.439 53 S N 0.682 116.475 115.700 0.156 0.000 2.666 53 S HA 0.627 5.097 4.470 0.000 0.000 0.239 53 S C 0.385 174.813 174.600 -0.287 0.000 1.031 53 S CA -0.403 57.722 58.200 -0.125 0.000 1.015 53 S CB 0.558 63.688 63.200 -0.118 0.000 0.981 53 S HN 0.893 nan 8.310 nan 0.000 0.547 54 A N 1.124 123.999 122.820 0.091 0.000 2.437 54 A HA 0.752 5.072 4.320 0.000 0.000 0.293 54 A C -1.104 176.709 177.584 0.382 0.000 1.038 54 A CA -0.570 51.581 52.037 0.191 0.000 0.708 54 A CB 0.987 20.044 19.000 0.095 0.000 1.251 54 A HN 0.396 nan 8.150 nan 0.000 0.409 55 I N 1.901 122.745 120.570 0.456 0.000 2.377 55 I HA 0.411 4.581 4.170 0.000 0.000 0.293 55 I C 0.110 176.307 176.117 0.133 0.000 0.987 55 I CA -0.428 61.007 61.300 0.225 0.000 1.185 55 I CB 1.900 39.952 38.000 0.086 0.000 1.341 55 I HN 0.644 nan 8.210 nan 0.000 0.455 56 K N 5.908 126.340 120.400 0.053 0.000 2.323 56 K HA 0.606 4.926 4.320 0.000 0.000 0.259 56 K C -1.572 174.996 176.600 -0.053 0.000 0.947 56 K CA -0.556 55.737 56.287 0.010 0.000 0.819 56 K CB 1.891 34.388 32.500 -0.004 0.000 1.109 56 K HN 0.346 nan 8.250 nan 0.000 0.429 57 V N 5.406 125.298 119.914 -0.037 0.000 2.357 57 V HA 0.424 4.544 4.120 0.000 0.000 0.284 57 V C -0.295 175.768 176.094 -0.051 0.000 1.018 57 V CA -0.747 61.522 62.300 -0.051 0.000 0.841 57 V CB 1.290 33.092 31.823 -0.035 0.000 0.991 57 V HN 0.729 nan 8.190 nan 0.000 0.437 58 R N 3.344 123.802 120.500 -0.069 0.000 2.445 58 R HA 0.735 5.075 4.340 0.000 0.000 0.308 58 R C 0.306 176.580 176.300 -0.044 0.000 0.961 58 R CA -0.107 55.957 56.100 -0.059 0.000 0.862 58 R CB 1.927 32.177 30.300 -0.083 0.000 1.144 58 R HN 1.061 nan 8.270 nan 0.000 0.447 59 G N 2.186 110.969 108.800 -0.028 0.000 2.663 59 G HA2 -0.207 3.753 3.960 0.000 0.000 0.686 59 G HA3 -0.207 3.753 3.960 0.000 0.000 0.686 59 G C -0.964 173.931 174.900 -0.008 0.000 1.246 59 G CA -1.058 44.031 45.100 -0.018 0.000 0.795 59 G HN 0.511 nan 8.290 nan 0.000 0.627 60 K N 0.396 120.796 120.400 -0.000 0.000 2.437 60 K HA 0.424 4.744 4.320 0.000 0.000 0.277 60 K C 0.591 177.204 176.600 0.021 0.000 1.073 60 K CA 1.168 57.462 56.287 0.012 0.000 1.105 60 K CB 0.358 32.867 32.500 0.014 0.000 0.881 60 K HN 1.458 nan 8.250 nan 0.000 0.475 61 A N 3.578 126.418 122.820 0.033 0.000 2.604 61 A HA 0.315 4.635 4.320 0.000 0.000 0.295 61 A C -2.073 175.568 177.584 0.094 0.000 1.067 61 A CA -0.803 51.269 52.037 0.058 0.000 0.683 61 A CB 0.792 19.810 19.000 0.030 0.000 1.281 61 A HN 0.646 nan 8.150 nan 0.000 0.407 62 Y N 1.536 121.832 120.300 -0.006 0.000 2.326 62 Y HA 0.719 5.269 4.550 0.000 0.000 0.337 62 Y C -0.639 175.260 175.900 -0.001 0.000 1.023 62 Y CA -0.409 57.690 58.100 -0.002 0.000 1.143 62 Y CB 0.670 39.130 38.460 -0.000 0.000 1.183 62 Y HN 0.519 nan 8.280 nan 0.000 0.485 63 I N 6.589 126.892 120.570 -0.444 0.000 2.436 63 I HA 0.312 4.483 4.170 0.000 0.000 0.289 63 I C -0.982 174.892 176.117 -0.405 0.000 1.010 63 I CA -0.746 60.377 61.300 -0.296 0.000 1.098 63 I CB 1.920 39.827 38.000 -0.156 0.000 1.266 63 I HN 0.529 nan 8.210 nan 0.000 0.434 64 Q N 4.880 124.547 119.800 -0.222 0.000 2.331 64 Q HA 0.525 4.865 4.340 0.000 0.000 0.267 64 Q C -0.581 175.356 176.000 -0.106 0.000 1.006 64 Q CA -0.659 55.056 55.803 -0.147 0.000 0.818 64 Q CB 2.762 31.489 28.738 -0.018 0.000 1.276 64 Q HN 0.772 nan 8.270 nan 0.000 0.450 65 T N -2.116 112.364 114.554 -0.123 0.000 2.858 65 T HA 0.376 4.726 4.350 0.000 0.000 0.285 65 T C 0.769 175.363 174.700 -0.177 0.000 1.052 65 T CA -0.899 61.097 62.100 -0.172 0.000 1.009 65 T CB 1.743 70.527 68.868 -0.139 0.000 1.241 65 T HN 0.589 nan 8.240 nan 0.000 0.542 66 R N -0.497 119.852 120.500 -0.252 0.000 2.105 66 R HA -0.148 4.192 4.340 0.000 0.000 0.239 66 R C 1.841 178.143 176.300 0.003 0.000 1.135 66 R CA 1.597 57.594 56.100 -0.171 0.000 0.967 66 R CB -0.618 29.553 30.300 -0.215 0.000 0.861 66 R HN 0.707 nan 8.270 nan 0.000 0.442 67 H N -1.092 117.936 119.070 -0.069 0.000 2.457 67 H HA 0.160 4.717 4.556 0.000 0.000 0.294 67 H C 1.151 176.451 175.328 -0.048 0.000 1.064 67 H CA 1.097 57.118 56.048 -0.046 0.000 1.330 67 H CB 0.056 29.799 29.762 -0.031 0.000 1.395 67 H HN 0.530 nan 8.280 nan 0.000 0.541 68 G N -1.268 107.565 108.800 0.055 0.000 2.293 68 G HA2 0.051 4.012 3.960 0.000 0.000 0.282 68 G HA3 0.051 4.012 3.960 0.000 0.000 0.282 68 G C -1.052 173.815 174.900 -0.055 0.000 1.299 68 G CA -0.297 44.802 45.100 -0.002 0.000 1.018 68 G HN 0.170 nan 8.290 nan 0.000 0.478 69 V N 0.000 119.867 119.914 -0.078 0.000 2.409 69 V HA 0.000 4.120 4.120 0.000 0.000 0.244 69 V CA 0.000 62.203 62.300 -0.162 0.000 1.235 69 V CB 0.000 31.706 31.823 -0.195 0.000 1.184 69 V HN 0.000 nan 8.190 nan 0.000 0.556