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 1gtf_1_V DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 0.000 5 T C 0.000 174.727 174.700 0.044 0.000 0.000 5 T CA 0.000 62.120 62.100 0.034 0.000 0.000 5 T CB 0.000 68.879 68.868 0.019 0.000 0.000 6 N N 1.803 120.535 118.700 0.052 0.000 2.453 6 N HA 0.415 5.155 4.740 -0.001 0.000 0.270 6 N C -0.236 175.332 175.510 0.095 0.000 1.195 6 N CA -0.125 52.967 53.050 0.069 0.000 0.902 6 N CB 0.375 38.895 38.487 0.055 0.000 1.186 6 N HN 0.471 nan 8.380 nan 0.000 0.510 7 S N -0.321 115.447 115.700 0.113 0.000 2.600 7 S HA 0.082 4.552 4.470 -0.001 0.000 0.265 7 S C 0.181 174.899 174.600 0.196 0.000 1.325 7 S CA -0.452 57.837 58.200 0.149 0.000 1.002 7 S CB 0.832 64.141 63.200 0.181 0.000 0.921 7 S HN 0.286 nan 8.310 nan 0.000 0.554 8 D N 0.468 120.987 120.400 0.199 0.000 2.362 8 D HA 0.338 4.977 4.640 -0.001 0.000 0.238 8 D C -0.389 176.014 176.300 0.171 0.000 1.212 8 D CA 0.514 54.596 54.000 0.136 0.000 0.902 8 D CB 0.363 41.246 40.800 0.138 0.000 1.180 8 D HN 0.378 nan 8.370 nan 0.000 0.445 9 F N -1.308 118.620 119.950 -0.036 0.000 2.664 9 F HA 0.578 5.105 4.527 -0.000 0.000 0.317 9 F C -0.933 174.770 175.800 -0.162 0.000 1.108 9 F CA -1.207 56.702 58.000 -0.150 0.000 0.957 9 F CB 0.793 39.730 39.000 -0.104 0.000 1.365 9 F HN 0.093 nan 8.300 nan 0.000 0.475 10 V N -0.272 119.639 119.914 -0.005 0.000 2.864 10 V HA 0.891 5.011 4.120 -0.001 0.000 0.314 10 V C -1.283 174.878 176.094 0.112 0.000 1.073 10 V CA -1.065 61.200 62.300 -0.058 0.000 0.956 10 V CB 1.376 33.114 31.823 -0.142 0.000 1.023 10 V HN 0.865 nan 8.190 nan 0.000 0.435 11 V N 4.676 124.624 119.914 0.057 0.000 2.417 11 V HA 0.588 4.708 4.120 -0.001 0.000 0.291 11 V C -0.288 175.804 176.094 -0.004 0.000 1.024 11 V CA -0.254 62.089 62.300 0.071 0.000 0.861 11 V CB 1.300 33.187 31.823 0.107 0.000 0.985 11 V HN 0.813 nan 8.190 nan 0.000 0.436 12 I N 4.722 125.298 120.570 0.010 0.000 2.447 12 I HA 0.469 4.639 4.170 -0.001 0.000 0.287 12 I C -0.255 175.887 176.117 0.041 0.000 1.023 12 I CA -0.383 60.919 61.300 0.003 0.000 1.083 12 I CB 1.813 39.804 38.000 -0.015 0.000 1.245 12 I HN 0.492 nan 8.210 nan 0.000 0.434 13 K N 5.713 126.165 120.400 0.087 0.000 2.307 13 K HA 0.753 5.073 4.320 -0.001 0.000 0.263 13 K C -0.483 176.165 176.600 0.080 0.000 0.973 13 K CA -0.549 55.799 56.287 0.101 0.000 0.846 13 K CB 1.467 34.067 32.500 0.167 0.000 1.100 13 K HN 0.717 nan 8.250 nan 0.000 0.438 14 A N 4.869 127.715 122.820 0.044 0.000 2.488 14 A HA 0.211 4.530 4.320 -0.001 0.000 0.249 14 A C 0.504 178.107 177.584 0.033 0.000 1.083 14 A CA -0.204 51.852 52.037 0.031 0.000 0.768 14 A CB 0.025 19.033 19.000 0.013 0.000 1.017 14 A HN 0.923 nan 8.150 nan 0.000 0.496 15 L N 1.340 122.583 121.223 0.033 0.000 2.640 15 L HA 0.244 4.583 4.340 -0.001 0.000 0.230 15 L C 0.726 177.603 176.870 0.011 0.000 1.123 15 L CA 0.209 55.062 54.840 0.022 0.000 0.900 15 L CB -0.424 41.653 42.059 0.030 0.000 1.146 15 L HN 0.960 nan 8.230 nan 0.000 0.484 16 E N -2.282 117.923 120.200 0.010 0.000 2.437 16 E HA 0.283 4.633 4.350 -0.001 0.000 0.280 16 E C -1.528 175.073 176.600 0.002 0.000 1.044 16 E CA -0.981 55.422 56.400 0.005 0.000 0.826 16 E CB 1.068 30.770 29.700 0.005 0.000 1.358 16 E HN -0.238 nan 8.360 nan 0.000 0.459 17 D N -0.218 120.182 120.400 -0.000 0.000 2.372 17 D HA 0.357 4.997 4.640 -0.001 0.000 0.243 17 D C 0.928 177.225 176.300 -0.005 0.000 1.121 17 D CA 1.731 55.730 54.000 -0.003 0.000 0.898 17 D CB 1.137 41.936 40.800 -0.003 0.000 1.202 17 D HN 0.847 nan 8.370 nan 0.000 0.428 18 G N 0.604 109.399 108.800 -0.009 0.000 2.136 18 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.242 18 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.242 18 G C 0.339 175.227 174.900 -0.019 0.000 0.989 18 G CA 0.077 45.169 45.100 -0.014 0.000 0.682 18 G HN 0.493 nan 8.290 nan 0.000 0.522 19 V N 1.053 120.957 119.914 -0.018 0.000 2.694 19 V HA 0.167 4.287 4.120 -0.001 0.000 0.306 19 V C 0.569 176.636 176.094 -0.044 0.000 1.054 19 V CA 0.019 62.305 62.300 -0.024 0.000 1.161 19 V CB 1.068 32.883 31.823 -0.014 0.000 0.916 19 V HN 0.404 nan 8.190 nan 0.000 0.490 20 N N 3.434 122.098 118.700 -0.061 0.000 2.444 20 N HA 0.372 5.112 4.740 -0.001 0.000 0.262 20 N C -0.861 174.577 175.510 -0.120 0.000 0.974 20 N CA -0.255 52.734 53.050 -0.102 0.000 0.933 20 N CB 1.913 40.334 38.487 -0.109 0.000 1.137 20 N HN 0.403 nan 8.380 nan 0.000 0.498 21 V N 4.867 124.702 119.914 -0.130 0.000 2.333 21 V HA 0.441 4.561 4.120 -0.001 0.000 0.274 21 V C 0.404 176.374 176.094 -0.206 0.000 1.028 21 V CA -0.529 61.691 62.300 -0.134 0.000 0.851 21 V CB 0.625 32.397 31.823 -0.084 0.000 1.000 21 V HN 0.446 nan 8.190 nan 0.000 0.456 22 I N 4.109 124.512 120.570 -0.278 0.000 2.362 22 I HA 0.504 4.674 4.170 -0.001 0.000 0.289 22 I C 0.932 176.835 176.117 -0.355 0.000 0.994 22 I CA -0.383 60.646 61.300 -0.452 0.000 1.158 22 I CB 1.770 39.298 38.000 -0.787 0.000 1.315 22 I HN 0.663 nan 8.210 nan 0.000 0.451 23 G N 6.946 115.527 108.800 -0.364 0.000 2.349 23 G HA2 0.511 4.471 3.960 -0.001 0.000 0.281 23 G HA3 0.511 4.471 3.960 -0.001 0.000 0.281 23 G C -0.659 174.081 174.900 -0.267 0.000 1.182 23 G CA -0.349 44.562 45.100 -0.316 0.000 0.899 23 G HN 0.291 nan 8.290 nan 0.000 0.455 24 L N 2.258 123.510 121.223 0.050 0.000 2.312 24 L HA 0.347 4.687 4.340 -0.001 0.000 0.281 24 L C 1.331 178.409 176.870 0.347 0.000 1.070 24 L CA -0.386 54.592 54.840 0.230 0.000 0.805 24 L CB 1.454 43.651 42.059 0.229 0.000 1.174 24 L HN 0.651 nan 8.230 nan 0.000 0.434 25 T N 0.543 115.328 114.554 0.386 0.000 2.928 25 T HA 0.195 4.545 4.350 -0.001 0.000 0.305 25 T C 0.400 175.218 174.700 0.197 0.000 1.035 25 T CA -0.640 61.663 62.100 0.338 0.000 1.145 25 T CB 0.346 69.362 68.868 0.246 0.000 0.963 25 T HN 0.549 nan 8.240 nan 0.000 0.545 26 R N 1.532 122.119 120.500 0.146 0.000 2.590 26 R HA 0.492 4.832 4.340 -0.001 0.000 0.274 26 R C 0.882 177.211 176.300 0.049 0.000 1.061 26 R CA 1.112 57.257 56.100 0.075 0.000 1.081 26 R CB -0.358 29.959 30.300 0.030 0.000 0.984 26 R HN 1.184 nan 8.270 nan 0.000 0.448 27 G N 1.098 109.917 108.800 0.032 0.000 2.318 27 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.367 27 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.367 27 G C 0.056 174.970 174.900 0.023 0.000 1.260 27 G CA -0.141 44.971 45.100 0.019 0.000 1.055 27 G HN 0.697 nan 8.290 nan 0.000 0.484 28 A N -0.786 122.045 122.820 0.018 0.000 2.015 28 A HA 0.335 4.655 4.320 -0.001 0.000 0.219 28 A C 1.014 178.611 177.584 0.022 0.000 1.163 28 A CA 2.470 54.516 52.037 0.016 0.000 0.646 28 A CB -0.311 18.696 19.000 0.011 0.000 0.806 28 A HN 0.778 nan 8.150 nan 0.000 0.448 29 D N -0.813 119.606 120.400 0.032 0.000 2.163 29 D HA 0.483 5.123 4.640 -0.001 0.000 0.248 29 D C -0.964 175.371 176.300 0.057 0.000 1.035 29 D CA 0.177 54.199 54.000 0.037 0.000 0.872 29 D CB 1.175 41.999 40.800 0.040 0.000 1.183 29 D HN -0.052 nan 8.370 nan 0.000 0.445 30 T N 4.095 118.680 114.554 0.051 0.000 3.060 30 T HA 0.399 4.749 4.350 -0.001 0.000 0.367 30 T C -0.035 174.702 174.700 0.062 0.000 1.229 30 T CA -0.784 61.362 62.100 0.077 0.000 1.104 30 T CB 0.312 69.221 68.868 0.068 0.000 1.083 30 T HN 0.388 nan 8.240 nan 0.000 0.524 31 R N 0.870 121.435 120.500 0.107 0.000 2.950 31 R HA 0.725 5.065 4.340 -0.001 0.000 0.253 31 R C -1.298 175.175 176.300 0.288 0.000 1.168 31 R CA -0.946 55.193 56.100 0.065 0.000 1.014 31 R CB 0.887 31.213 30.300 0.044 0.000 1.228 31 R HN 0.089 nan 8.270 nan 0.000 0.487 32 F N 1.890 121.866 119.950 0.044 0.000 2.420 32 F HA 0.233 4.760 4.527 -0.000 0.000 0.352 32 F C 1.185 177.017 175.800 0.054 0.000 1.108 32 F CA -0.985 57.017 58.000 0.003 0.000 1.162 32 F CB 0.979 39.961 39.000 -0.031 0.000 1.118 32 F HN 0.800 nan 8.300 nan 0.000 0.510 33 H N -0.581 118.633 119.070 0.240 0.000 2.750 33 H HA 0.253 4.809 4.556 -0.001 0.000 0.263 33 H C -0.360 175.083 175.328 0.192 0.000 0.964 33 H CA 0.229 56.384 56.048 0.177 0.000 1.205 33 H CB 0.279 30.127 29.762 0.143 0.000 1.454 33 H HN 0.549 nan 8.280 nan 0.000 0.503 34 H N -0.361 118.533 119.070 -0.292 0.000 3.123 34 H HA 0.480 5.035 4.556 -0.001 0.000 0.346 34 H C -1.701 173.484 175.328 -0.238 0.000 1.138 34 H CA -0.747 55.199 56.048 -0.170 0.000 1.273 34 H CB 2.019 31.727 29.762 -0.091 0.000 1.926 34 H HN 0.163 nan 8.280 nan 0.000 0.524 35 S N 3.328 118.506 115.700 -0.870 0.000 2.659 35 S HA 0.342 4.811 4.470 -0.001 0.000 0.312 35 S C -1.074 173.090 174.600 -0.726 0.000 1.114 35 S CA -0.686 57.133 58.200 -0.635 0.000 1.063 35 S CB 0.830 63.800 63.200 -0.383 0.000 0.996 35 S HN 0.629 nan 8.310 nan 0.000 0.478 36 E N 3.437 123.395 120.200 -0.403 0.000 2.174 36 E HA 0.409 4.759 4.350 -0.001 0.000 0.282 36 E C -1.103 175.431 176.600 -0.111 0.000 0.992 36 E CA -0.403 55.906 56.400 -0.152 0.000 0.803 36 E CB 0.654 30.384 29.700 0.049 0.000 1.090 36 E HN 0.406 nan 8.360 nan 0.000 0.396 37 K N 3.773 124.127 120.400 -0.077 0.000 2.248 37 K HA 0.403 4.723 4.320 -0.001 0.000 0.281 37 K C -0.713 175.871 176.600 -0.027 0.000 1.054 37 K CA -0.148 56.106 56.287 -0.054 0.000 0.903 37 K CB 0.799 33.271 32.500 -0.048 0.000 1.077 37 K HN 0.462 nan 8.250 nan 0.000 0.474 38 L N 2.663 123.872 121.223 -0.025 0.000 2.329 38 L HA 0.402 4.742 4.340 -0.001 0.000 0.279 38 L C -0.234 176.631 176.870 -0.008 0.000 1.014 38 L CA -1.061 53.772 54.840 -0.012 0.000 0.814 38 L CB 1.567 43.620 42.059 -0.009 0.000 1.257 38 L HN 0.534 nan 8.230 nan 0.000 0.424 39 D N 1.865 122.262 120.400 -0.004 0.000 2.312 39 D HA 0.109 4.749 4.640 -0.001 0.000 0.248 39 D C -0.000 176.300 176.300 0.000 0.000 1.086 39 D CA -0.437 53.562 54.000 -0.003 0.000 0.948 39 D CB 1.351 42.149 40.800 -0.002 0.000 1.162 39 D HN 0.288 nan 8.370 nan 0.000 0.446 40 K N 0.307 120.708 120.400 0.001 0.000 2.504 40 K HA 0.076 4.396 4.320 -0.001 0.000 0.278 40 K C 0.952 177.553 176.600 0.003 0.000 1.025 40 K CA 1.016 57.304 56.287 0.003 0.000 1.093 40 K CB -0.105 32.395 32.500 0.001 0.000 0.873 40 K HN 0.641 nan 8.250 nan 0.000 0.483 41 G N 3.116 111.920 108.800 0.007 0.000 2.284 41 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.230 41 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.230 41 G C -0.234 174.672 174.900 0.010 0.000 1.021 41 G CA 0.069 45.172 45.100 0.006 0.000 0.619 41 G HN 0.690 nan 8.290 nan 0.000 0.510 42 E N 0.328 120.533 120.200 0.009 0.000 2.413 42 E HA 0.418 4.768 4.350 -0.001 0.000 0.263 42 E C -0.153 176.457 176.600 0.016 0.000 1.015 42 E CA 0.114 56.519 56.400 0.009 0.000 0.916 42 E CB 1.681 31.384 29.700 0.004 0.000 0.947 42 E HN 0.172 nan 8.360 nan 0.000 0.440 43 V N 4.008 123.930 119.914 0.014 0.000 2.495 43 V HA 0.308 4.428 4.120 -0.001 0.000 0.298 43 V C -0.672 175.426 176.094 0.007 0.000 1.031 43 V CA -0.782 61.531 62.300 0.021 0.000 0.871 43 V CB 1.530 33.371 31.823 0.029 0.000 0.988 43 V HN 0.414 nan 8.190 nan 0.000 0.432 44 L N 6.572 127.798 121.223 0.006 0.000 2.341 44 L HA 0.702 5.042 4.340 -0.001 0.000 0.278 44 L C -0.813 176.053 176.870 -0.006 0.000 1.005 44 L CA 0.062 54.898 54.840 -0.007 0.000 0.818 44 L CB 1.543 43.596 42.059 -0.009 0.000 1.259 44 L HN 0.569 nan 8.230 nan 0.000 0.418 45 I N 5.347 125.900 120.570 -0.028 0.000 2.382 45 I HA 0.726 4.895 4.170 -0.001 0.000 0.285 45 I C -0.315 175.769 176.117 -0.056 0.000 1.007 45 I CA -0.377 60.905 61.300 -0.030 0.000 1.142 45 I CB 1.629 39.555 38.000 -0.123 0.000 1.289 45 I HN 0.753 nan 8.210 nan 0.000 0.453 46 A N 6.077 128.890 122.820 -0.012 0.000 2.374 46 A HA 0.659 4.979 4.320 -0.001 0.000 0.305 46 A C -0.741 176.804 177.584 -0.065 0.000 1.053 46 A CA -0.599 51.406 52.037 -0.054 0.000 0.726 46 A CB 1.337 20.290 19.000 -0.079 0.000 1.229 46 A HN 0.677 nan 8.150 nan 0.000 0.431 47 Q N 0.557 120.325 119.800 -0.053 0.000 2.260 47 Q HA 0.479 4.818 4.340 -0.001 0.000 0.238 47 Q C -1.148 174.760 176.000 -0.153 0.000 0.948 47 Q CA -0.359 55.423 55.803 -0.035 0.000 0.895 47 Q CB 1.077 29.845 28.738 0.050 0.000 1.218 47 Q HN 0.649 nan 8.270 nan 0.000 0.470 48 F N 0.928 120.934 119.950 0.093 0.000 2.471 48 F HA 0.203 4.730 4.527 -0.000 0.000 0.353 48 F C 1.017 176.859 175.800 0.069 0.000 1.113 48 F CA 0.138 58.183 58.000 0.075 0.000 1.262 48 F CB 0.874 39.905 39.000 0.052 0.000 1.146 48 F HN 0.489 nan 8.300 nan 0.000 0.578 49 T N -1.895 112.819 114.554 0.266 0.000 2.681 49 T HA 0.251 4.601 4.350 -0.001 0.000 0.296 49 T C 0.712 175.468 174.700 0.094 0.000 1.157 49 T CA -0.682 61.510 62.100 0.153 0.000 1.025 49 T CB 1.331 70.285 68.868 0.143 0.000 1.441 49 T HN 0.637 nan 8.240 nan 0.000 0.504 50 E N -0.209 119.999 120.200 0.013 0.000 2.160 50 E HA -0.247 4.102 4.350 -0.001 0.000 0.195 50 E C 1.279 177.730 176.600 -0.248 0.000 0.991 50 E CA 1.712 58.025 56.400 -0.144 0.000 0.810 50 E CB -0.219 29.327 29.700 -0.256 0.000 0.742 50 E HN 0.771 nan 8.360 nan 0.000 0.466 51 H N -1.293 117.756 119.070 -0.035 0.000 2.582 51 H HA 0.199 4.755 4.556 -0.000 0.000 0.269 51 H C -0.204 175.092 175.328 -0.054 0.000 0.962 51 H CA 0.940 56.905 56.048 -0.138 0.000 1.230 51 H CB 0.916 30.475 29.762 -0.339 0.000 1.445 51 H HN -0.087 nan 8.280 nan 0.000 0.528 52 T N -0.075 114.615 114.554 0.228 0.000 2.815 52 T HA 0.225 4.575 4.350 -0.001 0.000 0.289 52 T C 0.482 175.401 174.700 0.365 0.000 1.000 52 T CA -0.427 61.909 62.100 0.393 0.000 0.958 52 T CB 1.349 70.481 68.868 0.439 0.000 0.944 52 T HN 0.292 nan 8.240 nan 0.000 0.442 53 S N 0.980 116.858 115.700 0.296 0.000 2.603 53 S HA 0.656 5.126 4.470 -0.001 0.000 0.232 53 S C 0.426 175.123 174.600 0.162 0.000 1.016 53 S CA -0.340 57.968 58.200 0.180 0.000 0.976 53 S CB 0.512 63.745 63.200 0.054 0.000 0.921 53 S HN 0.857 nan 8.310 nan 0.000 0.516 54 A N 0.898 123.907 122.820 0.315 0.000 2.574 54 A HA 0.806 5.125 4.320 -0.001 0.000 0.297 54 A C -1.424 176.328 177.584 0.281 0.000 1.062 54 A CA -0.748 51.476 52.037 0.311 0.000 0.686 54 A CB 1.101 20.201 19.000 0.166 0.000 1.285 54 A HN 0.389 nan 8.150 nan 0.000 0.403 55 I N 1.170 121.879 120.570 0.233 0.000 2.533 55 I HA 0.437 4.607 4.170 -0.001 0.000 0.290 55 I C -0.290 175.843 176.117 0.026 0.000 1.056 55 I CA -0.488 60.852 61.300 0.067 0.000 1.057 55 I CB 2.277 40.272 38.000 -0.007 0.000 1.240 55 I HN 0.680 nan 8.210 nan 0.000 0.423 56 K N 5.727 126.097 120.400 -0.051 0.000 2.292 56 K HA 0.708 5.028 4.320 -0.001 0.000 0.257 56 K C -1.600 174.946 176.600 -0.089 0.000 0.940 56 K CA -0.532 55.725 56.287 -0.051 0.000 0.811 56 K CB 2.053 34.517 32.500 -0.059 0.000 1.120 56 K HN 0.398 nan 8.250 nan 0.000 0.428 57 V N 5.044 124.927 119.914 -0.051 0.000 2.409 57 V HA 0.465 4.584 4.120 -0.001 0.000 0.291 57 V C -0.382 175.690 176.094 -0.036 0.000 1.020 57 V CA -0.813 61.455 62.300 -0.054 0.000 0.848 57 V CB 1.398 33.199 31.823 -0.037 0.000 0.990 57 V HN 0.757 nan 8.190 nan 0.000 0.430 58 R N 3.018 123.491 120.500 -0.045 0.000 2.494 58 R HA 0.764 5.103 4.340 -0.001 0.000 0.305 58 R C 0.275 176.563 176.300 -0.019 0.000 0.959 58 R CA -0.056 56.029 56.100 -0.024 0.000 0.864 58 R CB 2.017 32.301 30.300 -0.025 0.000 1.159 58 R HN 1.110 nan 8.270 nan 0.000 0.446 59 G N 1.933 110.730 108.800 -0.006 0.000 2.603 59 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.686 59 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.686 59 G C -1.222 173.682 174.900 0.006 0.000 1.286 59 G CA -0.949 44.151 45.100 -0.001 0.000 0.871 59 G HN 0.511 nan 8.290 nan 0.000 0.568 60 K N 0.297 120.703 120.400 0.011 0.000 2.349 60 K HA 0.617 4.937 4.320 -0.001 0.000 0.289 60 K C 0.250 176.870 176.600 0.032 0.000 1.064 60 K CA 0.387 56.688 56.287 0.022 0.000 0.947 60 K CB 0.210 32.722 32.500 0.021 0.000 1.007 60 K HN 1.585 nan 8.250 nan 0.000 0.478 61 A N 4.190 127.038 122.820 0.047 0.000 2.594 61 A HA 0.311 4.631 4.320 -0.001 0.000 0.295 61 A C -2.165 175.491 177.584 0.119 0.000 1.071 61 A CA -0.753 51.325 52.037 0.068 0.000 0.685 61 A CB 0.821 19.840 19.000 0.033 0.000 1.285 61 A HN 0.717 nan 8.150 nan 0.000 0.405 62 Y N 1.599 121.899 120.300 -0.001 0.000 2.328 62 Y HA 0.734 5.283 4.550 -0.000 0.000 0.337 62 Y C -0.738 175.164 175.900 0.003 0.000 1.008 62 Y CA -0.738 57.363 58.100 0.002 0.000 1.129 62 Y CB 0.812 39.274 38.460 0.003 0.000 1.185 62 Y HN 0.522 nan 8.280 nan 0.000 0.476 63 I N 6.404 126.686 120.570 -0.480 0.000 2.466 63 I HA 0.332 4.502 4.170 -0.001 0.000 0.289 63 I C -1.050 174.781 176.117 -0.476 0.000 1.026 63 I CA -0.758 60.334 61.300 -0.348 0.000 1.078 63 I CB 2.006 39.903 38.000 -0.172 0.000 1.249 63 I HN 0.519 nan 8.210 nan 0.000 0.429 64 Q N 4.724 124.325 119.800 -0.332 0.000 2.331 64 Q HA 0.589 4.929 4.340 -0.001 0.000 0.267 64 Q C -0.477 175.414 176.000 -0.182 0.000 1.006 64 Q CA -0.703 54.950 55.803 -0.249 0.000 0.818 64 Q CB 2.730 31.372 28.738 -0.160 0.000 1.276 64 Q HN 0.774 nan 8.270 nan 0.000 0.450 65 T N -2.169 112.276 114.554 -0.181 0.000 2.831 65 T HA 0.360 4.710 4.350 -0.001 0.000 0.287 65 T C 0.679 175.226 174.700 -0.256 0.000 1.070 65 T CA -0.890 61.069 62.100 -0.235 0.000 1.010 65 T CB 1.564 70.321 68.868 -0.185 0.000 1.264 65 T HN 0.660 nan 8.240 nan 0.000 0.532 66 R N -0.491 119.782 120.500 -0.378 0.000 2.139 66 R HA -0.157 4.183 4.340 -0.001 0.000 0.243 66 R C 1.306 177.477 176.300 -0.216 0.000 1.145 66 R CA 1.700 57.589 56.100 -0.353 0.000 0.976 66 R CB -0.409 29.587 30.300 -0.507 0.000 0.866 66 R HN 0.680 nan 8.270 nan 0.000 0.449 67 H N -1.317 117.716 119.070 -0.062 0.000 2.539 67 H HA 0.316 4.871 4.556 -0.001 0.000 0.269 67 H C 0.961 176.265 175.328 -0.041 0.000 0.980 67 H CA 0.784 56.807 56.048 -0.042 0.000 1.152 67 H CB 0.702 30.445 29.762 -0.031 0.000 1.407 67 H HN 0.491 nan 8.280 nan 0.000 0.564 68 G N -0.071 108.747 108.800 0.029 0.000 2.280 68 G HA2 0.015 3.974 3.960 -0.001 0.000 0.277 68 G HA3 0.015 3.974 3.960 -0.001 0.000 0.277 68 G C -0.966 173.904 174.900 -0.050 0.000 1.288 68 G CA -0.388 44.713 45.100 0.002 0.000 1.075 68 G HN 0.396 nan 8.290 nan 0.000 0.480 69 V N -1.546 118.338 119.914 -0.051 0.000 2.919 69 V HA 0.963 5.083 4.120 -0.001 0.000 0.316 69 V C 0.100 176.141 176.094 -0.088 0.000 1.077 69 V CA -0.749 61.470 62.300 -0.136 0.000 0.977 69 V CB 1.747 33.506 31.823 -0.105 0.000 1.039 69 V HN 1.702 nan 8.190 nan 0.000 0.441 70 I N 0.520 121.002 120.570 -0.146 0.000 2.947 70 I HA 0.546 4.716 4.170 -0.001 0.000 0.301 70 I C -1.337 174.752 176.117 -0.047 0.000 1.453 70 I CA -0.371 60.896 61.300 -0.054 0.000 0.984 70 I CB 2.641 40.619 38.000 -0.036 0.000 1.333 70 I HN 0.899 nan 8.210 nan 0.000 0.475 71 E N 3.302 123.518 120.200 0.027 0.000 2.199 71 E HA 0.387 4.737 4.350 -0.001 0.000 0.265 71 E C -0.908 175.712 176.600 0.033 0.000 0.882 71 E CA -0.677 55.759 56.400 0.059 0.000 0.759 71 E CB 2.024 31.789 29.700 0.108 0.000 1.148 71 E HN 0.585 nan 8.360 nan 0.000 0.412 72 S N 2.611 118.326 115.700 0.025 0.000 2.592 72 S HA 0.295 4.765 4.470 -0.001 0.000 0.271 72 S C -0.036 174.579 174.600 0.025 0.000 1.326 72 S CA -0.753 57.459 58.200 0.019 0.000 1.024 72 S CB 1.217 64.423 63.200 0.009 0.000 0.921 72 S HN 0.417 nan 8.310 nan 0.000 0.527 73 E N 0.222 120.434 120.200 0.020 0.000 2.256 73 E HA 0.562 4.912 4.350 -0.001 0.000 0.267 73 E C 0.273 176.881 176.600 0.014 0.000 0.892 73 E CA -1.167 55.245 56.400 0.019 0.000 0.775 73 E CB 1.741 31.452 29.700 0.019 0.000 1.207 73 E HN 0.753 nan 8.360 nan 0.000 0.420 74 G N 0.000 108.808 108.800 0.013 0.000 5.446 74 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 74 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 74 G CA 0.000 45.106 45.100 0.010 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925