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 1utv_1_D DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG K 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 0.000 174.730 174.700 0.050 0.000 0.000 5 T CA 0.000 62.123 62.100 0.038 0.000 0.000 5 T CB 0.000 68.883 68.868 0.025 0.000 0.000 6 N N 1.300 120.034 118.700 0.057 0.000 2.538 6 N HA 0.351 5.090 4.740 -0.000 0.000 0.291 6 N C -0.369 175.199 175.510 0.096 0.000 1.323 6 N CA -0.229 52.865 53.050 0.075 0.000 0.934 6 N CB 0.465 38.989 38.487 0.061 0.000 1.255 6 N HN 0.262 nan 8.380 nan 0.000 0.509 7 S N 0.046 115.815 115.700 0.114 0.000 2.624 7 S HA 0.078 4.548 4.470 -0.000 0.000 0.263 7 S C -0.022 174.687 174.600 0.182 0.000 1.287 7 S CA -0.369 57.914 58.200 0.138 0.000 0.990 7 S CB 1.011 64.309 63.200 0.164 0.000 0.950 7 S HN 0.301 nan 8.310 nan 0.000 0.561 8 D N 0.280 120.783 120.400 0.172 0.000 2.378 8 D HA 0.401 5.041 4.640 -0.000 0.000 0.238 8 D C -0.261 176.160 176.300 0.201 0.000 1.180 8 D CA 0.655 54.724 54.000 0.116 0.000 0.895 8 D CB 0.274 41.117 40.800 0.071 0.000 1.192 8 D HN 0.378 nan 8.370 nan 0.000 0.438 9 F N -0.766 119.197 119.950 0.022 0.000 2.640 9 F HA 0.693 5.220 4.527 -0.001 0.000 0.324 9 F C -1.087 174.655 175.800 -0.095 0.000 1.077 9 F CA -1.316 56.639 58.000 -0.075 0.000 0.965 9 F CB 0.761 39.724 39.000 -0.062 0.000 1.351 9 F HN 0.142 nan 8.300 nan 0.000 0.487 10 V N -0.040 119.930 119.914 0.095 0.000 2.769 10 V HA 0.844 4.963 4.120 -0.000 0.000 0.312 10 V C -1.285 174.896 176.094 0.146 0.000 1.061 10 V CA -0.998 61.313 62.300 0.018 0.000 0.931 10 V CB 1.260 33.027 31.823 -0.093 0.000 1.010 10 V HN 0.856 nan 8.190 nan 0.000 0.433 11 V N 5.424 125.397 119.914 0.099 0.000 2.398 11 V HA 0.575 4.695 4.120 -0.000 0.000 0.286 11 V C -0.204 175.898 176.094 0.012 0.000 1.026 11 V CA -0.221 62.133 62.300 0.089 0.000 0.868 11 V CB 1.263 33.160 31.823 0.122 0.000 0.982 11 V HN 0.816 nan 8.190 nan 0.000 0.443 12 I N 4.836 125.416 120.570 0.017 0.000 2.466 12 I HA 0.498 4.668 4.170 -0.000 0.000 0.289 12 I C -0.277 175.867 176.117 0.044 0.000 1.026 12 I CA -0.463 60.842 61.300 0.008 0.000 1.078 12 I CB 1.823 39.815 38.000 -0.014 0.000 1.249 12 I HN 0.482 nan 8.210 nan 0.000 0.429 13 K N 5.426 125.880 120.400 0.090 0.000 2.307 13 K HA 0.762 5.082 4.320 -0.000 0.000 0.263 13 K C -0.517 176.131 176.600 0.080 0.000 0.973 13 K CA -0.554 55.793 56.287 0.100 0.000 0.846 13 K CB 1.516 34.112 32.500 0.161 0.000 1.100 13 K HN 0.740 nan 8.250 nan 0.000 0.438 14 A N 5.088 127.934 122.820 0.043 0.000 2.488 14 A HA 0.206 4.525 4.320 -0.000 0.000 0.249 14 A C 0.521 178.124 177.584 0.032 0.000 1.083 14 A CA -0.213 51.842 52.037 0.030 0.000 0.768 14 A CB -0.042 18.965 19.000 0.012 0.000 1.017 14 A HN 0.932 nan 8.150 nan 0.000 0.496 15 L N 1.509 122.752 121.223 0.033 0.000 2.640 15 L HA 0.231 4.570 4.340 -0.000 0.000 0.230 15 L C 0.801 177.679 176.870 0.013 0.000 1.123 15 L CA 0.250 55.105 54.840 0.024 0.000 0.900 15 L CB -0.451 41.629 42.059 0.035 0.000 1.146 15 L HN 0.961 nan 8.230 nan 0.000 0.484 16 E N -2.001 118.205 120.200 0.010 0.000 2.437 16 E HA 0.275 4.625 4.350 -0.000 0.000 0.280 16 E C -1.543 175.058 176.600 0.001 0.000 1.044 16 E CA -0.965 55.438 56.400 0.005 0.000 0.826 16 E CB 1.132 30.834 29.700 0.005 0.000 1.358 16 E HN -0.218 nan 8.360 nan 0.000 0.459 17 D N -0.247 120.152 120.400 -0.001 0.000 2.357 17 D HA 0.353 4.993 4.640 -0.000 0.000 0.242 17 D C 0.917 177.213 176.300 -0.007 0.000 1.153 17 D CA 1.455 55.453 54.000 -0.004 0.000 0.918 17 D CB 1.076 41.873 40.800 -0.004 0.000 1.181 17 D HN 0.860 nan 8.370 nan 0.000 0.435 18 G N 0.044 108.837 108.800 -0.012 0.000 2.136 18 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.242 18 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.242 18 G C 0.291 175.177 174.900 -0.023 0.000 0.989 18 G CA 0.055 45.144 45.100 -0.017 0.000 0.682 18 G HN 0.461 nan 8.290 nan 0.000 0.522 19 V N 1.198 121.099 119.914 -0.022 0.000 2.673 19 V HA 0.185 4.305 4.120 -0.000 0.000 0.303 19 V C 0.690 176.753 176.094 -0.051 0.000 1.046 19 V CA 0.058 62.341 62.300 -0.028 0.000 1.126 19 V CB 1.049 32.861 31.823 -0.018 0.000 0.934 19 V HN 0.435 nan 8.190 nan 0.000 0.487 20 N N 3.243 121.901 118.700 -0.070 0.000 2.372 20 N HA 0.437 5.176 4.740 -0.000 0.000 0.285 20 N C -1.156 174.274 175.510 -0.133 0.000 1.008 20 N CA -0.426 52.555 53.050 -0.115 0.000 0.880 20 N CB 2.336 40.741 38.487 -0.136 0.000 1.239 20 N HN 0.371 nan 8.380 nan 0.000 0.484 21 V N 4.487 124.313 119.914 -0.147 0.000 2.328 21 V HA 0.445 4.565 4.120 -0.000 0.000 0.278 21 V C 0.154 176.116 176.094 -0.221 0.000 1.021 21 V CA -0.502 61.712 62.300 -0.144 0.000 0.838 21 V CB 0.748 32.517 31.823 -0.090 0.000 0.999 21 V HN 0.505 nan 8.190 nan 0.000 0.447 22 I N 3.922 124.319 120.570 -0.288 0.000 2.378 22 I HA 0.550 4.720 4.170 -0.000 0.000 0.291 22 I C 0.922 176.832 176.117 -0.344 0.000 0.992 22 I CA -0.408 60.615 61.300 -0.462 0.000 1.154 22 I CB 1.825 39.320 38.000 -0.841 0.000 1.315 22 I HN 0.655 nan 8.210 nan 0.000 0.448 23 G N 6.729 115.311 108.800 -0.362 0.000 2.333 23 G HA2 0.537 4.497 3.960 -0.000 0.000 0.290 23 G HA3 0.537 4.497 3.960 -0.000 0.000 0.290 23 G C -0.741 174.034 174.900 -0.209 0.000 1.150 23 G CA -0.306 44.617 45.100 -0.295 0.000 0.895 23 G HN 0.270 nan 8.290 nan 0.000 0.444 24 L N 2.032 123.313 121.223 0.097 0.000 2.322 24 L HA 0.387 4.726 4.340 -0.000 0.000 0.279 24 L C 1.245 178.324 176.870 0.347 0.000 1.036 24 L CA -0.511 54.485 54.840 0.260 0.000 0.807 24 L CB 1.648 43.861 42.059 0.257 0.000 1.226 24 L HN 0.657 nan 8.230 nan 0.000 0.433 25 T N 0.269 115.045 114.554 0.369 0.000 2.902 25 T HA 0.168 4.518 4.350 -0.000 0.000 0.301 25 T C 0.404 175.219 174.700 0.191 0.000 1.012 25 T CA -0.579 61.708 62.100 0.311 0.000 1.151 25 T CB 0.272 69.278 68.868 0.229 0.000 0.946 25 T HN 0.562 nan 8.240 nan 0.000 0.542 26 R N 1.785 122.373 120.500 0.146 0.000 2.590 26 R HA 0.484 4.824 4.340 -0.000 0.000 0.274 26 R C 0.885 177.214 176.300 0.048 0.000 1.061 26 R CA 1.086 57.232 56.100 0.077 0.000 1.081 26 R CB -0.392 29.928 30.300 0.032 0.000 0.984 26 R HN 1.195 nan 8.270 nan 0.000 0.448 27 G N 1.223 110.042 108.800 0.032 0.000 2.352 27 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.324 27 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.324 27 G C 0.164 175.078 174.900 0.023 0.000 1.249 27 G CA -0.108 45.004 45.100 0.020 0.000 1.053 27 G HN 0.720 nan 8.290 nan 0.000 0.492 28 A N -0.794 122.037 122.820 0.019 0.000 1.972 28 A HA 0.264 4.584 4.320 -0.000 0.000 0.219 28 A C 1.114 178.712 177.584 0.022 0.000 1.169 28 A CA 2.535 54.582 52.037 0.016 0.000 0.635 28 A CB -0.366 18.641 19.000 0.012 0.000 0.810 28 A HN 0.796 nan 8.150 nan 0.000 0.446 29 D N -0.531 119.888 120.400 0.031 0.000 2.210 29 D HA 0.449 5.088 4.640 -0.000 0.000 0.249 29 D C -0.925 175.408 176.300 0.054 0.000 1.062 29 D CA 0.295 54.317 54.000 0.037 0.000 0.891 29 D CB 1.045 41.870 40.800 0.041 0.000 1.186 29 D HN -0.008 nan 8.370 nan 0.000 0.432 30 T N 4.300 118.882 114.554 0.046 0.000 3.060 30 T HA 0.413 4.763 4.350 -0.000 0.000 0.367 30 T C -0.050 174.677 174.700 0.045 0.000 1.229 30 T CA -0.792 61.349 62.100 0.067 0.000 1.104 30 T CB 0.369 69.272 68.868 0.057 0.000 1.083 30 T HN 0.396 nan 8.240 nan 0.000 0.524 31 R N 0.938 121.491 120.500 0.088 0.000 2.855 31 R HA 0.718 5.057 4.340 -0.000 0.000 0.266 31 R C -1.371 175.061 176.300 0.221 0.000 1.034 31 R CA -0.953 55.168 56.100 0.035 0.000 0.944 31 R CB 0.906 31.223 30.300 0.028 0.000 1.219 31 R HN 0.090 nan 8.270 nan 0.000 0.474 32 F N 1.848 121.823 119.950 0.041 0.000 2.412 32 F HA 0.215 4.743 4.527 0.001 0.000 0.348 32 F C 1.349 177.184 175.800 0.058 0.000 1.102 32 F CA -0.685 57.317 58.000 0.003 0.000 1.196 32 F CB 0.907 39.887 39.000 -0.034 0.000 1.144 32 F HN 0.832 nan 8.300 nan 0.000 0.541 33 H N -0.779 118.441 119.070 0.250 0.000 2.855 33 H HA 0.248 4.803 4.556 -0.001 0.000 0.259 33 H C -0.380 175.060 175.328 0.187 0.000 0.972 33 H CA 0.268 56.422 56.048 0.177 0.000 1.213 33 H CB 0.271 30.119 29.762 0.144 0.000 1.451 33 H HN 0.570 nan 8.280 nan 0.000 0.484 34 H N -0.356 118.510 119.070 -0.339 0.000 3.112 34 H HA 0.473 5.028 4.556 -0.001 0.000 0.347 34 H C -1.715 173.451 175.328 -0.269 0.000 1.188 34 H CA -0.661 55.276 56.048 -0.186 0.000 1.240 34 H CB 1.984 31.698 29.762 -0.080 0.000 1.920 34 H HN 0.170 nan 8.280 nan 0.000 0.535 35 S N 3.429 118.621 115.700 -0.847 0.000 2.566 35 S HA 0.303 4.773 4.470 -0.000 0.000 0.324 35 S C -0.901 173.213 174.600 -0.811 0.000 1.081 35 S CA -0.708 57.082 58.200 -0.683 0.000 1.105 35 S CB 0.725 63.673 63.200 -0.420 0.000 0.981 35 S HN 0.644 nan 8.310 nan 0.000 0.464 36 E N 3.623 123.536 120.200 -0.479 0.000 2.130 36 E HA 0.362 4.712 4.350 -0.000 0.000 0.284 36 E C -0.942 175.586 176.600 -0.119 0.000 1.018 36 E CA -0.382 55.922 56.400 -0.161 0.000 0.817 36 E CB 0.521 30.277 29.700 0.093 0.000 1.078 36 E HN 0.399 nan 8.360 nan 0.000 0.396 37 K N 3.620 123.967 120.400 -0.089 0.000 2.234 37 K HA 0.388 4.708 4.320 -0.000 0.000 0.282 37 K C -0.701 175.880 176.600 -0.032 0.000 1.039 37 K CA -0.085 56.165 56.287 -0.063 0.000 0.928 37 K CB 0.732 33.201 32.500 -0.052 0.000 1.039 37 K HN 0.473 nan 8.250 nan 0.000 0.470 38 L N 2.628 123.834 121.223 -0.029 0.000 2.346 38 L HA 0.422 4.762 4.340 -0.000 0.000 0.276 38 L C -0.208 176.656 176.870 -0.011 0.000 1.006 38 L CA -1.007 53.824 54.840 -0.015 0.000 0.817 38 L CB 1.703 43.755 42.059 -0.011 0.000 1.272 38 L HN 0.548 nan 8.230 nan 0.000 0.421 39 D N 1.662 122.058 120.400 -0.007 0.000 2.340 39 D HA 0.127 4.766 4.640 -0.000 0.000 0.251 39 D C -0.152 176.147 176.300 -0.001 0.000 1.080 39 D CA -0.519 53.479 54.000 -0.005 0.000 0.971 39 D CB 1.642 42.440 40.800 -0.004 0.000 1.137 39 D HN 0.337 nan 8.370 nan 0.000 0.475 40 K N -0.094 120.306 120.400 -0.000 0.000 2.472 40 K HA 0.149 4.468 4.320 -0.000 0.000 0.280 40 K C 0.890 177.491 176.600 0.002 0.000 1.028 40 K CA 0.813 57.101 56.287 0.002 0.000 1.045 40 K CB 0.006 32.506 32.500 0.000 0.000 0.902 40 K HN 0.612 nan 8.250 nan 0.000 0.478 41 G N 2.798 111.602 108.800 0.006 0.000 2.217 41 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.246 41 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.246 41 G C -0.277 174.628 174.900 0.009 0.000 0.990 41 G CA 0.230 45.333 45.100 0.006 0.000 0.627 41 G HN 0.698 nan 8.290 nan 0.000 0.522 42 E N 0.094 120.299 120.200 0.008 0.000 2.383 42 E HA 0.447 4.797 4.350 -0.000 0.000 0.264 42 E C -0.073 176.535 176.600 0.014 0.000 1.050 42 E CA -0.114 56.290 56.400 0.007 0.000 0.896 42 E CB 1.797 31.498 29.700 0.002 0.000 0.982 42 E HN 0.151 nan 8.360 nan 0.000 0.424 43 V N 3.645 123.566 119.914 0.012 0.000 2.555 43 V HA 0.283 4.403 4.120 -0.000 0.000 0.302 43 V C -0.641 175.456 176.094 0.004 0.000 1.038 43 V CA -0.826 61.484 62.300 0.018 0.000 0.887 43 V CB 1.533 33.372 31.823 0.027 0.000 0.991 43 V HN 0.419 nan 8.190 nan 0.000 0.434 44 L N 6.310 127.535 121.223 0.004 0.000 2.341 44 L HA 0.686 5.026 4.340 -0.000 0.000 0.278 44 L C -0.715 176.148 176.870 -0.011 0.000 1.005 44 L CA 0.026 54.860 54.840 -0.010 0.000 0.818 44 L CB 1.458 43.510 42.059 -0.012 0.000 1.259 44 L HN 0.564 nan 8.230 nan 0.000 0.418 45 I N 5.358 125.907 120.570 -0.036 0.000 2.382 45 I HA 0.694 4.864 4.170 -0.000 0.000 0.285 45 I C -0.257 175.821 176.117 -0.066 0.000 1.007 45 I CA -0.323 60.949 61.300 -0.047 0.000 1.142 45 I CB 1.545 39.456 38.000 -0.149 0.000 1.289 45 I HN 0.717 nan 8.210 nan 0.000 0.453 46 A N 5.995 128.803 122.820 -0.020 0.000 2.343 46 A HA 0.653 4.973 4.320 -0.000 0.000 0.308 46 A C -0.587 176.960 177.584 -0.063 0.000 1.092 46 A CA -0.587 51.417 52.037 -0.056 0.000 0.751 46 A CB 1.111 20.062 19.000 -0.082 0.000 1.203 46 A HN 0.678 nan 8.150 nan 0.000 0.452 47 Q N 0.619 120.395 119.800 -0.041 0.000 2.312 47 Q HA 0.455 4.795 4.340 -0.000 0.000 0.236 47 Q C -1.091 174.824 176.000 -0.142 0.000 0.965 47 Q CA -0.245 55.554 55.803 -0.007 0.000 0.894 47 Q CB 0.953 29.734 28.738 0.071 0.000 1.225 47 Q HN 0.660 nan 8.270 nan 0.000 0.478 48 F N 0.828 120.834 119.950 0.094 0.000 2.459 48 F HA 0.202 4.729 4.527 -0.000 0.000 0.346 48 F C 0.993 176.834 175.800 0.069 0.000 1.128 48 F CA 0.171 58.216 58.000 0.076 0.000 1.268 48 F CB 0.902 39.934 39.000 0.053 0.000 1.161 48 F HN 0.491 nan 8.300 nan 0.000 0.583 49 T N -1.989 112.720 114.554 0.258 0.000 2.681 49 T HA 0.254 4.604 4.350 -0.000 0.000 0.296 49 T C 0.754 175.505 174.700 0.083 0.000 1.157 49 T CA -0.758 61.430 62.100 0.147 0.000 1.025 49 T CB 1.332 70.283 68.868 0.137 0.000 1.441 49 T HN 0.628 nan 8.240 nan 0.000 0.504 50 E N -0.174 120.024 120.200 -0.003 0.000 2.147 50 E HA -0.291 4.059 4.350 -0.000 0.000 0.199 50 E C 1.336 177.759 176.600 -0.294 0.000 1.005 50 E CA 1.988 58.280 56.400 -0.181 0.000 0.810 50 E CB -0.205 29.306 29.700 -0.315 0.000 0.736 50 E HN 0.756 nan 8.360 nan 0.000 0.460 51 H N -1.709 117.350 119.070 -0.018 0.000 2.582 51 H HA 0.191 4.746 4.556 -0.001 0.000 0.269 51 H C -0.190 175.134 175.328 -0.007 0.000 0.962 51 H CA 0.830 56.813 56.048 -0.108 0.000 1.230 51 H CB 0.926 30.500 29.762 -0.313 0.000 1.445 51 H HN -0.106 nan 8.280 nan 0.000 0.528 52 T N 0.039 114.733 114.554 0.234 0.000 2.809 52 T HA 0.219 4.569 4.350 -0.000 0.000 0.296 52 T C 0.509 175.433 174.700 0.374 0.000 1.015 52 T CA -0.398 61.922 62.100 0.366 0.000 0.954 52 T CB 1.270 70.361 68.868 0.372 0.000 0.950 52 T HN 0.304 nan 8.240 nan 0.000 0.450 53 S N 1.065 116.959 115.700 0.323 0.000 2.603 53 S HA 0.650 5.120 4.470 -0.000 0.000 0.232 53 S C 0.413 175.160 174.600 0.244 0.000 1.016 53 S CA -0.357 57.987 58.200 0.240 0.000 0.976 53 S CB 0.510 63.759 63.200 0.082 0.000 0.921 53 S HN 0.842 nan 8.310 nan 0.000 0.516 54 A N 0.935 123.984 122.820 0.381 0.000 2.547 54 A HA 0.781 5.101 4.320 -0.000 0.000 0.297 54 A C -1.360 176.401 177.584 0.295 0.000 1.056 54 A CA -0.709 51.541 52.037 0.356 0.000 0.688 54 A CB 1.073 20.190 19.000 0.196 0.000 1.282 54 A HN 0.394 nan 8.150 nan 0.000 0.400 55 I N 1.371 122.080 120.570 0.233 0.000 2.466 55 I HA 0.430 4.599 4.170 -0.000 0.000 0.289 55 I C -0.194 175.945 176.117 0.036 0.000 1.026 55 I CA -0.517 60.818 61.300 0.057 0.000 1.078 55 I CB 2.232 40.197 38.000 -0.059 0.000 1.249 55 I HN 0.703 nan 8.210 nan 0.000 0.429 56 K N 5.617 125.998 120.400 -0.031 0.000 2.221 56 K HA 0.697 5.017 4.320 -0.000 0.000 0.258 56 K C -1.473 175.080 176.600 -0.078 0.000 0.944 56 K CA -0.538 55.731 56.287 -0.030 0.000 0.823 56 K CB 1.877 34.369 32.500 -0.013 0.000 1.113 56 K HN 0.391 nan 8.250 nan 0.000 0.431 57 V N 4.882 124.770 119.914 -0.044 0.000 2.417 57 V HA 0.464 4.584 4.120 -0.000 0.000 0.291 57 V C -0.213 175.860 176.094 -0.036 0.000 1.024 57 V CA -0.843 61.426 62.300 -0.052 0.000 0.861 57 V CB 1.357 33.158 31.823 -0.037 0.000 0.985 57 V HN 0.755 nan 8.190 nan 0.000 0.436 58 R N 2.878 123.349 120.500 -0.048 0.000 2.445 58 R HA 0.731 5.071 4.340 -0.000 0.000 0.308 58 R C 0.359 176.646 176.300 -0.022 0.000 0.961 58 R CA 0.131 56.214 56.100 -0.028 0.000 0.862 58 R CB 1.943 32.223 30.300 -0.033 0.000 1.144 58 R HN 1.128 nan 8.270 nan 0.000 0.447 59 G N 2.070 110.865 108.800 -0.008 0.000 2.661 59 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.685 59 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.685 59 G C -1.031 173.872 174.900 0.004 0.000 1.298 59 G CA -0.852 44.246 45.100 -0.003 0.000 0.855 59 G HN 0.521 nan 8.290 nan 0.000 0.560 60 K N 0.346 120.752 120.400 0.010 0.000 2.349 60 K HA 0.598 4.918 4.320 -0.000 0.000 0.289 60 K C 0.320 176.938 176.600 0.030 0.000 1.064 60 K CA 0.450 56.750 56.287 0.021 0.000 0.947 60 K CB 0.170 32.682 32.500 0.020 0.000 1.007 60 K HN 1.504 nan 8.250 nan 0.000 0.478 61 A N 4.114 126.961 122.820 0.044 0.000 2.594 61 A HA 0.325 4.645 4.320 -0.000 0.000 0.295 61 A C -2.162 175.489 177.584 0.113 0.000 1.071 61 A CA -0.745 51.331 52.037 0.064 0.000 0.685 61 A CB 0.839 19.856 19.000 0.028 0.000 1.285 61 A HN 0.715 nan 8.150 nan 0.000 0.405 62 Y N 1.533 121.834 120.300 0.001 0.000 2.328 62 Y HA 0.749 5.299 4.550 -0.000 0.000 0.337 62 Y C -0.834 175.071 175.900 0.008 0.000 1.008 62 Y CA -0.749 57.354 58.100 0.005 0.000 1.129 62 Y CB 0.894 39.358 38.460 0.006 0.000 1.185 62 Y HN 0.531 nan 8.280 nan 0.000 0.476 63 I N 6.488 126.752 120.570 -0.511 0.000 2.466 63 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 63 I C -1.092 174.738 176.117 -0.478 0.000 1.026 63 I CA -0.787 60.299 61.300 -0.358 0.000 1.078 63 I CB 2.033 39.926 38.000 -0.178 0.000 1.249 63 I HN 0.544 nan 8.210 nan 0.000 0.429 64 Q N 4.641 124.253 119.800 -0.314 0.000 2.316 64 Q HA 0.622 4.962 4.340 -0.000 0.000 0.264 64 Q C -0.424 175.487 176.000 -0.149 0.000 0.987 64 Q CA -0.765 54.905 55.803 -0.222 0.000 0.852 64 Q CB 2.752 31.418 28.738 -0.121 0.000 1.287 64 Q HN 0.766 nan 8.270 nan 0.000 0.448 65 T N -2.441 112.019 114.554 -0.156 0.000 2.831 65 T HA 0.344 4.694 4.350 -0.000 0.000 0.287 65 T C 0.677 175.228 174.700 -0.250 0.000 1.070 65 T CA -0.919 61.055 62.100 -0.210 0.000 1.010 65 T CB 1.556 70.324 68.868 -0.167 0.000 1.264 65 T HN 0.698 nan 8.240 nan 0.000 0.532 66 R N -0.385 119.885 120.500 -0.383 0.000 2.170 66 R HA -0.158 4.181 4.340 -0.000 0.000 0.242 66 R C 1.166 177.306 176.300 -0.267 0.000 1.145 66 R CA 1.686 57.559 56.100 -0.378 0.000 0.984 66 R CB -0.433 29.574 30.300 -0.489 0.000 0.869 66 R HN 0.703 nan 8.270 nan 0.000 0.455 67 H N -1.236 117.799 119.070 -0.058 0.000 2.539 67 H HA 0.326 4.881 4.556 -0.001 0.000 0.269 67 H C 0.961 176.267 175.328 -0.037 0.000 0.980 67 H CA 0.798 56.822 56.048 -0.040 0.000 1.152 67 H CB 0.753 30.497 29.762 -0.031 0.000 1.407 67 H HN 0.492 nan 8.280 nan 0.000 0.564 68 G N 0.073 108.886 108.800 0.022 0.000 2.298 68 G HA2 0.033 3.992 3.960 -0.000 0.000 0.309 68 G HA3 0.033 3.992 3.960 -0.000 0.000 0.309 68 G C -0.948 173.924 174.900 -0.046 0.000 1.279 68 G CA -0.402 44.699 45.100 0.002 0.000 1.042 68 G HN 0.407 nan 8.290 nan 0.000 0.480 69 V N -1.656 118.229 119.914 -0.048 0.000 2.919 69 V HA 0.975 5.095 4.120 -0.000 0.000 0.316 69 V C 0.034 176.072 176.094 -0.092 0.000 1.077 69 V CA -0.693 61.528 62.300 -0.133 0.000 0.977 69 V CB 1.747 33.498 31.823 -0.120 0.000 1.039 69 V HN 1.835 nan 8.190 nan 0.000 0.441 70 I N 0.495 120.968 120.570 -0.163 0.000 2.800 70 I HA 0.494 4.663 4.170 -0.000 0.000 0.294 70 I C -1.230 174.845 176.117 -0.070 0.000 1.538 70 I CA -0.258 61.001 61.300 -0.069 0.000 1.010 70 I CB 2.415 40.387 38.000 -0.047 0.000 1.381 70 I HN 0.919 nan 8.210 nan 0.000 0.462 71 E N 3.765 123.973 120.200 0.014 0.000 2.187 71 E HA 0.442 4.792 4.350 -0.000 0.000 0.268 71 E C -0.905 175.711 176.600 0.026 0.000 0.896 71 E CA -0.708 55.719 56.400 0.046 0.000 0.766 71 E CB 1.958 31.720 29.700 0.102 0.000 1.142 71 E HN 0.567 nan 8.360 nan 0.000 0.408 72 S N 2.482 118.193 115.700 0.020 0.000 2.610 72 S HA 0.372 4.842 4.470 -0.000 0.000 0.273 72 S C -0.127 174.487 174.600 0.023 0.000 1.274 72 S CA -0.800 57.410 58.200 0.016 0.000 1.023 72 S CB 1.284 64.488 63.200 0.006 0.000 0.962 72 S HN 0.440 nan 8.310 nan 0.000 0.523 73 E N -0.080 120.131 120.200 0.019 0.000 2.248 73 E HA 0.640 4.990 4.350 -0.000 0.000 0.267 73 E C -0.269 176.339 176.600 0.014 0.000 0.877 73 E CA -0.987 55.424 56.400 0.018 0.000 0.759 73 E CB 2.205 31.916 29.700 0.019 0.000 1.182 73 E HN 0.825 nan 8.360 nan 0.000 0.418 74 G N 1.574 110.381 108.800 0.011 0.000 2.569 74 G HA2 0.753 4.713 3.960 -0.000 0.000 0.300 74 G HA3 0.753 4.713 3.960 -0.000 0.000 0.300 74 G C -1.078 173.827 174.900 0.009 0.000 1.269 74 G CA -0.562 44.543 45.100 0.009 0.000 0.959 74 G HN 0.532 nan 8.290 nan 0.000 0.478 75 K N 0.000 120.405 120.400 0.009 0.000 0.000 75 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 75 K CA 0.000 56.292 56.287 0.008 0.000 0.000 75 K CB 0.000 32.505 32.500 0.008 0.000 0.000 75 K HN 0.000 nan 8.250 nan 0.000 0.000