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_N 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 0.000 174.730 174.700 0.050 0.000 0.000 5 T CA 0.000 62.122 62.100 0.037 0.000 0.000 5 T CB 0.000 68.883 68.868 0.025 0.000 0.000 6 N N 1.565 120.299 118.700 0.055 0.000 2.597 6 N HA 0.334 5.074 4.740 0.000 0.000 0.269 6 N C -0.031 175.536 175.510 0.096 0.000 1.204 6 N CA -0.152 52.941 53.050 0.072 0.000 0.947 6 N CB 0.238 38.759 38.487 0.058 0.000 1.258 6 N HN 0.341 nan 8.380 nan 0.000 0.508 7 S N -0.377 115.393 115.700 0.116 0.000 2.608 7 S HA 0.058 4.528 4.470 0.000 0.000 0.261 7 S C 0.087 174.804 174.600 0.196 0.000 1.314 7 S CA -0.516 57.775 58.200 0.152 0.000 0.992 7 S CB 0.715 64.025 63.200 0.183 0.000 0.935 7 S HN 0.297 nan 8.310 nan 0.000 0.564 8 D N 0.554 121.079 120.400 0.207 0.000 2.361 8 D HA 0.374 5.014 4.640 0.000 0.000 0.239 8 D C -0.373 176.043 176.300 0.194 0.000 1.200 8 D CA 0.540 54.635 54.000 0.158 0.000 0.915 8 D CB 0.463 41.359 40.800 0.159 0.000 1.170 8 D HN 0.399 nan 8.370 nan 0.000 0.444 9 F N -1.776 118.164 119.950 -0.017 0.000 2.664 9 F HA 0.653 5.180 4.527 0.000 0.000 0.317 9 F C -1.426 174.298 175.800 -0.127 0.000 1.108 9 F CA -1.020 56.905 58.000 -0.125 0.000 0.957 9 F CB 0.924 39.874 39.000 -0.084 0.000 1.365 9 F HN 0.018 nan 8.300 nan 0.000 0.475 10 V N 1.922 121.852 119.914 0.026 0.000 2.735 10 V HA 0.631 4.751 4.120 0.000 0.000 0.310 10 V C -0.892 175.282 176.094 0.133 0.000 1.061 10 V CA -0.917 61.356 62.300 -0.044 0.000 0.913 10 V CB 1.810 33.554 31.823 -0.131 0.000 1.005 10 V HN 0.790 nan 8.190 nan 0.000 0.428 11 V N 5.509 125.488 119.914 0.109 0.000 2.398 11 V HA 0.561 4.681 4.120 0.000 0.000 0.286 11 V C -0.536 175.602 176.094 0.072 0.000 1.026 11 V CA -0.332 62.046 62.300 0.131 0.000 0.868 11 V CB 1.531 33.460 31.823 0.177 0.000 0.982 11 V HN 0.699 nan 8.190 nan 0.000 0.443 12 I N 4.960 125.566 120.570 0.059 0.000 2.418 12 I HA 0.465 4.635 4.170 0.000 0.000 0.287 12 I C -0.191 175.964 176.117 0.062 0.000 1.008 12 I CA -0.290 61.040 61.300 0.050 0.000 1.104 12 I CB 1.682 39.692 38.000 0.016 0.000 1.264 12 I HN 0.468 nan 8.210 nan 0.000 0.438 13 K N 5.654 126.112 120.400 0.096 0.000 2.339 13 K HA 0.771 5.092 4.320 0.000 0.000 0.264 13 K C -0.471 176.169 176.600 0.067 0.000 0.986 13 K CA -0.589 55.744 56.287 0.076 0.000 0.866 13 K CB 1.361 33.910 32.500 0.082 0.000 1.103 13 K HN 0.743 nan 8.250 nan 0.000 0.441 14 A N 5.194 128.035 122.820 0.035 0.000 2.492 14 A HA 0.195 4.515 4.320 0.000 0.000 0.254 14 A C 0.525 178.124 177.584 0.025 0.000 1.091 14 A CA -0.203 51.849 52.037 0.026 0.000 0.768 14 A CB -0.080 18.926 19.000 0.010 0.000 1.028 14 A HN 0.916 nan 8.150 nan 0.000 0.498 15 L N 1.630 122.872 121.223 0.032 0.000 2.667 15 L HA 0.239 4.579 4.340 0.000 0.000 0.232 15 L C 0.655 177.533 176.870 0.015 0.000 1.138 15 L CA 0.155 55.009 54.840 0.025 0.000 0.921 15 L CB -0.554 41.532 42.059 0.044 0.000 1.180 15 L HN 0.945 nan 8.230 nan 0.000 0.487 16 E N -2.397 117.810 120.200 0.011 0.000 2.447 16 E HA 0.317 4.667 4.350 0.000 0.000 0.279 16 E C -1.549 175.052 176.600 0.002 0.000 1.053 16 E CA -1.038 55.366 56.400 0.005 0.000 0.840 16 E CB 0.893 30.596 29.700 0.006 0.000 1.409 16 E HN -0.226 nan 8.360 nan 0.000 0.461 17 D N -0.099 120.300 120.400 -0.001 0.000 2.372 17 D HA 0.352 4.992 4.640 0.000 0.000 0.243 17 D C 0.911 177.208 176.300 -0.006 0.000 1.121 17 D CA 1.587 55.584 54.000 -0.004 0.000 0.898 17 D CB 1.048 41.845 40.800 -0.004 0.000 1.202 17 D HN 0.855 nan 8.370 nan 0.000 0.428 18 G N 0.477 109.271 108.800 -0.010 0.000 2.147 18 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 18 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 18 G C 0.248 175.136 174.900 -0.021 0.000 1.005 18 G CA 0.034 45.125 45.100 -0.016 0.000 0.713 18 G HN 0.461 nan 8.290 nan 0.000 0.515 19 V N 1.248 121.151 119.914 -0.019 0.000 2.637 19 V HA 0.244 4.364 4.120 0.000 0.000 0.296 19 V C 0.570 176.639 176.094 -0.042 0.000 1.046 19 V CA -0.208 62.078 62.300 -0.024 0.000 1.066 19 V CB 1.103 32.918 31.823 -0.013 0.000 0.968 19 V HN 0.437 nan 8.190 nan 0.000 0.483 20 N N 3.359 122.023 118.700 -0.061 0.000 2.342 20 N HA 0.469 5.209 4.740 0.000 0.000 0.293 20 N C -1.168 174.274 175.510 -0.113 0.000 1.026 20 N CA -0.427 52.565 53.050 -0.096 0.000 0.857 20 N CB 2.460 40.876 38.487 -0.120 0.000 1.256 20 N HN 0.352 nan 8.380 nan 0.000 0.484 21 V N 3.856 123.699 119.914 -0.118 0.000 2.334 21 V HA 0.454 4.574 4.120 0.000 0.000 0.281 21 V C 0.063 176.054 176.094 -0.172 0.000 1.016 21 V CA -0.538 61.691 62.300 -0.117 0.000 0.832 21 V CB 0.926 32.711 31.823 -0.065 0.000 0.999 21 V HN 0.517 nan 8.190 nan 0.000 0.439 22 I N 4.086 124.508 120.570 -0.247 0.000 2.378 22 I HA 0.595 4.765 4.170 0.000 0.000 0.291 22 I C 0.844 176.774 176.117 -0.311 0.000 0.992 22 I CA -0.268 60.801 61.300 -0.386 0.000 1.154 22 I CB 1.861 39.422 38.000 -0.732 0.000 1.315 22 I HN 0.662 nan 8.210 nan 0.000 0.448 23 G N 6.450 115.055 108.800 -0.326 0.000 2.356 23 G HA2 0.628 4.588 3.960 0.000 0.000 0.298 23 G HA3 0.628 4.588 3.960 0.000 0.000 0.298 23 G C -0.971 173.752 174.900 -0.295 0.000 1.145 23 G CA -0.352 44.572 45.100 -0.293 0.000 0.850 23 G HN 0.298 nan 8.290 nan 0.000 0.487 24 L N 1.711 122.959 121.223 0.043 0.000 2.317 24 L HA 0.392 4.733 4.340 0.000 0.000 0.281 24 L C 1.151 178.216 176.870 0.325 0.000 1.024 24 L CA -0.498 54.471 54.840 0.216 0.000 0.810 24 L CB 1.904 44.100 42.059 0.228 0.000 1.240 24 L HN 0.698 nan 8.230 nan 0.000 0.427 25 T N 0.485 115.261 114.554 0.370 0.000 2.908 25 T HA 0.134 4.484 4.350 0.000 0.000 0.301 25 T C 0.369 175.185 174.700 0.192 0.000 1.019 25 T CA -0.489 61.804 62.100 0.321 0.000 1.152 25 T CB 0.291 69.297 68.868 0.230 0.000 0.966 25 T HN 0.577 nan 8.240 nan 0.000 0.540 26 R N 1.799 122.387 120.500 0.148 0.000 2.594 26 R HA 0.517 4.857 4.340 0.000 0.000 0.272 26 R C 0.765 177.092 176.300 0.045 0.000 1.074 26 R CA 0.871 57.016 56.100 0.074 0.000 1.105 26 R CB -0.259 30.059 30.300 0.031 0.000 1.008 26 R HN 1.192 nan 8.270 nan 0.000 0.472 27 G N 1.008 109.825 108.800 0.028 0.000 2.316 27 G HA2 -0.004 3.956 3.960 0.000 0.000 0.349 27 G HA3 -0.004 3.956 3.960 0.000 0.000 0.349 27 G C 0.047 174.960 174.900 0.021 0.000 1.274 27 G CA -0.174 44.937 45.100 0.017 0.000 1.018 27 G HN 0.697 nan 8.290 nan 0.000 0.486 28 A N -0.914 121.915 122.820 0.016 0.000 1.969 28 A HA 0.269 4.589 4.320 0.000 0.000 0.218 28 A C 1.068 178.664 177.584 0.020 0.000 1.169 28 A CA 2.525 54.570 52.037 0.014 0.000 0.635 28 A CB -0.307 18.699 19.000 0.010 0.000 0.810 28 A HN 0.756 nan 8.150 nan 0.000 0.445 29 D N -0.769 119.648 120.400 0.028 0.000 2.175 29 D HA 0.481 5.122 4.640 0.000 0.000 0.248 29 D C -1.059 175.271 176.300 0.049 0.000 1.047 29 D CA 0.223 54.242 54.000 0.032 0.000 0.883 29 D CB 1.224 42.045 40.800 0.034 0.000 1.180 29 D HN -0.019 nan 8.370 nan 0.000 0.438 30 T N 3.840 118.420 114.554 0.043 0.000 2.864 30 T HA 0.550 4.900 4.350 0.000 0.000 0.299 30 T C -0.326 174.402 174.700 0.046 0.000 1.011 30 T CA -0.774 61.365 62.100 0.065 0.000 0.975 30 T CB 0.665 69.566 68.868 0.055 0.000 0.962 30 T HN 0.420 nan 8.240 nan 0.000 0.448 31 R N 1.155 121.713 120.500 0.096 0.000 2.764 31 R HA 0.686 5.026 4.340 0.000 0.000 0.270 31 R C -1.399 175.049 176.300 0.246 0.000 1.014 31 R CA -1.095 55.041 56.100 0.059 0.000 0.904 31 R CB 0.825 31.147 30.300 0.037 0.000 1.236 31 R HN 0.156 nan 8.270 nan 0.000 0.466 32 F N 2.646 122.616 119.950 0.033 0.000 2.506 32 F HA 0.156 4.683 4.527 0.000 0.000 0.371 32 F C 1.334 177.150 175.800 0.027 0.000 1.078 32 F CA -0.619 57.372 58.000 -0.016 0.000 1.195 32 F CB 0.431 39.412 39.000 -0.033 0.000 1.099 32 F HN 0.812 nan 8.300 nan 0.000 0.548 33 H N -0.385 118.835 119.070 0.251 0.000 2.750 33 H HA 0.245 4.801 4.556 0.000 0.000 0.263 33 H C -0.309 175.143 175.328 0.206 0.000 0.964 33 H CA 0.190 56.350 56.048 0.187 0.000 1.205 33 H CB 0.180 30.036 29.762 0.155 0.000 1.454 33 H HN 0.572 nan 8.280 nan 0.000 0.503 34 H N -0.434 118.528 119.070 -0.181 0.000 3.112 34 H HA 0.478 5.034 4.556 0.000 0.000 0.347 34 H C -1.693 173.540 175.328 -0.157 0.000 1.188 34 H CA -0.676 55.336 56.048 -0.061 0.000 1.240 34 H CB 1.927 31.723 29.762 0.056 0.000 1.920 34 H HN 0.161 nan 8.280 nan 0.000 0.535 35 S N 3.341 118.624 115.700 -0.695 0.000 2.530 35 S HA 0.334 4.805 4.470 0.000 0.000 0.322 35 S C -0.976 173.221 174.600 -0.672 0.000 1.085 35 S CA -0.688 57.192 58.200 -0.534 0.000 1.096 35 S CB 0.812 63.827 63.200 -0.309 0.000 0.988 35 S HN 0.625 nan 8.310 nan 0.000 0.466 36 E N 3.558 123.542 120.200 -0.360 0.000 2.146 36 E HA 0.304 4.654 4.350 0.000 0.000 0.282 36 E C -0.646 175.899 176.600 -0.093 0.000 0.989 36 E CA -0.349 55.977 56.400 -0.123 0.000 0.799 36 E CB 0.787 30.543 29.700 0.094 0.000 1.088 36 E HN 0.550 nan 8.360 nan 0.000 0.397 37 K N 5.145 125.503 120.400 -0.071 0.000 2.248 37 K HA 0.325 4.646 4.320 0.000 0.000 0.281 37 K C -0.916 175.670 176.600 -0.024 0.000 1.054 37 K CA -0.446 55.810 56.287 -0.051 0.000 0.903 37 K CB 0.403 32.874 32.500 -0.048 0.000 1.077 37 K HN 0.550 nan 8.250 nan 0.000 0.474 38 L N 3.885 125.095 121.223 -0.021 0.000 2.322 38 L HA 0.361 4.702 4.340 0.000 0.000 0.281 38 L C -0.181 176.683 176.870 -0.009 0.000 1.014 38 L CA -1.069 53.765 54.840 -0.010 0.000 0.815 38 L CB 1.603 43.659 42.059 -0.006 0.000 1.247 38 L HN 0.627 nan 8.230 nan 0.000 0.421 39 D N 1.683 122.080 120.400 -0.006 0.000 2.388 39 D HA 0.128 4.769 4.640 0.000 0.000 0.254 39 D C -0.052 176.246 176.300 -0.003 0.000 1.111 39 D CA -0.538 53.459 54.000 -0.005 0.000 0.993 39 D CB 1.161 41.959 40.800 -0.005 0.000 1.118 39 D HN 0.283 nan 8.370 nan 0.000 0.502 40 K N 0.162 120.561 120.400 -0.002 0.000 2.466 40 K HA 0.126 4.446 4.320 0.000 0.000 0.278 40 K C 0.834 177.431 176.600 -0.004 0.000 1.048 40 K CA 0.894 57.180 56.287 -0.002 0.000 1.088 40 K CB -0.214 32.285 32.500 -0.003 0.000 0.884 40 K HN 0.633 nan 8.250 nan 0.000 0.478 41 G N 3.102 111.899 108.800 -0.004 0.000 2.217 41 G HA2 -0.264 3.697 3.960 0.000 0.000 0.246 41 G HA3 -0.264 3.697 3.960 0.000 0.000 0.246 41 G C -0.231 174.665 174.900 -0.006 0.000 0.990 41 G CA 0.207 45.302 45.100 -0.008 0.000 0.627 41 G HN 0.699 nan 8.290 nan 0.000 0.522 42 E N -0.089 120.110 120.200 -0.002 0.000 2.390 42 E HA 0.475 4.825 4.350 0.000 0.000 0.261 42 E C -0.161 176.442 176.600 0.005 0.000 1.076 42 E CA -0.105 56.295 56.400 -0.001 0.000 0.905 42 E CB 1.850 31.549 29.700 -0.001 0.000 0.984 42 E HN 0.154 nan 8.360 nan 0.000 0.427 43 V N 3.179 123.096 119.914 0.004 0.000 2.540 43 V HA 0.344 4.464 4.120 0.000 0.000 0.302 43 V C -0.823 175.274 176.094 0.006 0.000 1.035 43 V CA -0.831 61.476 62.300 0.012 0.000 0.873 43 V CB 1.603 33.434 31.823 0.012 0.000 0.992 43 V HN 0.420 nan 8.190 nan 0.000 0.428 44 L N 6.046 127.276 121.223 0.012 0.000 2.362 44 L HA 0.745 5.085 4.340 0.000 0.000 0.275 44 L C -1.056 175.820 176.870 0.010 0.000 0.998 44 L CA -0.021 54.821 54.840 0.003 0.000 0.820 44 L CB 1.687 43.747 42.059 0.002 0.000 1.270 44 L HN 0.571 nan 8.230 nan 0.000 0.415 45 I N 5.300 125.863 120.570 -0.012 0.000 2.382 45 I HA 0.732 4.902 4.170 0.000 0.000 0.285 45 I C -0.252 175.847 176.117 -0.030 0.000 1.007 45 I CA -0.067 61.228 61.300 -0.008 0.000 1.142 45 I CB 1.668 39.599 38.000 -0.115 0.000 1.289 45 I HN 0.722 nan 8.210 nan 0.000 0.453 46 A N 6.012 128.838 122.820 0.009 0.000 2.356 46 A HA 0.709 5.029 4.320 0.000 0.000 0.310 46 A C -0.610 176.936 177.584 -0.063 0.000 1.075 46 A CA -0.613 51.398 52.037 -0.044 0.000 0.746 46 A CB 1.074 20.031 19.000 -0.072 0.000 1.221 46 A HN 0.640 nan 8.150 nan 0.000 0.443 47 Q N 0.576 120.345 119.800 -0.053 0.000 2.260 47 Q HA 0.464 4.805 4.340 0.000 0.000 0.238 47 Q C -1.161 174.740 176.000 -0.165 0.000 0.948 47 Q CA -0.322 55.459 55.803 -0.037 0.000 0.895 47 Q CB 1.057 29.825 28.738 0.049 0.000 1.218 47 Q HN 0.654 nan 8.270 nan 0.000 0.470 48 F N 0.871 120.877 119.950 0.093 0.000 2.429 48 F HA 0.189 4.716 4.527 0.000 0.000 0.348 48 F C 1.018 176.861 175.800 0.071 0.000 1.109 48 F CA 0.056 58.102 58.000 0.075 0.000 1.232 48 F CB 0.890 39.922 39.000 0.053 0.000 1.157 48 F HN 0.454 nan 8.300 nan 0.000 0.564 49 T N -1.816 112.898 114.554 0.268 0.000 2.804 49 T HA 0.266 4.616 4.350 0.000 0.000 0.290 49 T C 0.783 175.543 174.700 0.101 0.000 1.099 49 T CA -0.759 61.439 62.100 0.164 0.000 1.011 49 T CB 1.419 70.382 68.868 0.157 0.000 1.291 49 T HN 0.656 nan 8.240 nan 0.000 0.523 50 E N -0.299 119.916 120.200 0.025 0.000 2.171 50 E HA -0.267 4.083 4.350 0.000 0.000 0.197 50 E C 1.189 177.608 176.600 -0.302 0.000 0.997 50 E CA 1.767 58.074 56.400 -0.155 0.000 0.810 50 E CB -0.173 29.380 29.700 -0.245 0.000 0.738 50 E HN 0.771 nan 8.360 nan 0.000 0.467 51 H N -1.639 117.440 119.070 0.014 0.000 2.595 51 H HA 0.204 4.761 4.556 0.000 0.000 0.265 51 H C -0.270 175.096 175.328 0.064 0.000 0.953 51 H CA 0.760 56.785 56.048 -0.039 0.000 1.197 51 H CB 1.014 30.668 29.762 -0.181 0.000 1.438 51 H HN -0.114 nan 8.280 nan 0.000 0.531 52 T N 0.015 114.723 114.554 0.257 0.000 2.864 52 T HA 0.206 4.556 4.350 0.000 0.000 0.299 52 T C 0.517 175.434 174.700 0.362 0.000 1.011 52 T CA -0.433 61.886 62.100 0.365 0.000 0.975 52 T CB 1.304 70.402 68.868 0.383 0.000 0.962 52 T HN 0.301 nan 8.240 nan 0.000 0.448 53 S N 1.058 116.929 115.700 0.286 0.000 2.559 53 S HA 0.659 5.130 4.470 0.000 0.000 0.226 53 S C 0.520 175.203 174.600 0.139 0.000 1.000 53 S CA -0.264 58.033 58.200 0.163 0.000 0.948 53 S CB 0.465 63.696 63.200 0.050 0.000 0.870 53 S HN 0.871 nan 8.310 nan 0.000 0.497 54 A N 0.751 123.756 122.820 0.308 0.000 2.604 54 A HA 0.783 5.103 4.320 0.000 0.000 0.295 54 A C -1.501 176.267 177.584 0.306 0.000 1.067 54 A CA -0.763 51.462 52.037 0.313 0.000 0.683 54 A CB 1.013 20.106 19.000 0.155 0.000 1.281 54 A HN 0.375 nan 8.150 nan 0.000 0.407 55 I N 1.110 121.840 120.570 0.267 0.000 2.533 55 I HA 0.452 4.622 4.170 0.000 0.000 0.290 55 I C -0.305 175.828 176.117 0.028 0.000 1.056 55 I CA -0.497 60.852 61.300 0.080 0.000 1.057 55 I CB 2.324 40.317 38.000 -0.012 0.000 1.240 55 I HN 0.673 nan 8.210 nan 0.000 0.423 56 K N 5.465 125.822 120.400 -0.071 0.000 2.270 56 K HA 0.741 5.061 4.320 0.000 0.000 0.255 56 K C -1.612 174.921 176.600 -0.112 0.000 0.936 56 K CA -0.555 55.683 56.287 -0.083 0.000 0.809 56 K CB 2.209 34.629 32.500 -0.134 0.000 1.131 56 K HN 0.395 nan 8.250 nan 0.000 0.427 57 V N 4.435 124.309 119.914 -0.067 0.000 2.448 57 V HA 0.485 4.605 4.120 0.000 0.000 0.295 57 V C -0.373 175.691 176.094 -0.050 0.000 1.025 57 V CA -0.859 61.403 62.300 -0.063 0.000 0.859 57 V CB 1.438 33.238 31.823 -0.038 0.000 0.988 57 V HN 0.753 nan 8.190 nan 0.000 0.431 58 R N 2.741 123.207 120.500 -0.057 0.000 2.599 58 R HA 0.741 5.082 4.340 0.000 0.000 0.295 58 R C 0.094 176.378 176.300 -0.026 0.000 0.963 58 R CA 0.501 56.579 56.100 -0.036 0.000 0.883 58 R CB 1.943 32.218 30.300 -0.041 0.000 1.171 58 R HN 1.193 nan 8.270 nan 0.000 0.450 59 G N 2.458 111.251 108.800 -0.012 0.000 2.661 59 G HA2 -0.196 3.764 3.960 0.000 0.000 0.685 59 G HA3 -0.196 3.764 3.960 0.000 0.000 0.685 59 G C -1.362 173.539 174.900 0.002 0.000 1.298 59 G CA -0.738 44.359 45.100 -0.006 0.000 0.855 59 G HN 0.589 nan 8.290 nan 0.000 0.560 60 K N 0.301 120.707 120.400 0.009 0.000 2.316 60 K HA 0.632 4.952 4.320 0.000 0.000 0.289 60 K C 0.295 176.913 176.600 0.031 0.000 1.070 60 K CA 0.341 56.640 56.287 0.020 0.000 0.928 60 K CB 0.258 32.771 32.500 0.022 0.000 1.039 60 K HN 1.566 nan 8.250 nan 0.000 0.480 61 A N 4.179 127.024 122.820 0.041 0.000 2.587 61 A HA 0.350 4.670 4.320 0.000 0.000 0.293 61 A C -2.176 175.471 177.584 0.106 0.000 1.087 61 A CA -0.724 51.352 52.037 0.066 0.000 0.692 61 A CB 0.837 19.860 19.000 0.037 0.000 1.291 61 A HN 0.718 nan 8.150 nan 0.000 0.407 62 Y N 0.976 121.275 120.300 -0.001 0.000 2.335 62 Y HA 0.692 5.242 4.550 0.000 0.000 0.339 62 Y C -0.598 175.304 175.900 0.003 0.000 0.987 62 Y CA -0.335 57.766 58.100 0.002 0.000 1.140 62 Y CB 0.915 39.377 38.460 0.004 0.000 1.173 62 Y HN 0.513 nan 8.280 nan 0.000 0.486 63 I N 5.896 126.359 120.570 -0.178 0.000 2.465 63 I HA 0.355 4.525 4.170 0.000 0.000 0.291 63 I C -1.035 174.992 176.117 -0.151 0.000 1.014 63 I CA -0.708 60.536 61.300 -0.094 0.000 1.093 63 I CB 1.965 39.919 38.000 -0.076 0.000 1.267 63 I HN 0.499 nan 8.210 nan 0.000 0.431 64 Q N 4.463 124.233 119.800 -0.049 0.000 2.337 64 Q HA 0.645 4.985 4.340 0.000 0.000 0.266 64 Q C -0.443 175.498 176.000 -0.099 0.000 1.023 64 Q CA -0.831 54.935 55.803 -0.062 0.000 0.829 64 Q CB 2.700 31.447 28.738 0.016 0.000 1.306 64 Q HN 0.770 nan 8.270 nan 0.000 0.449 65 T N -2.474 111.994 114.554 -0.143 0.000 2.742 65 T HA 0.378 4.729 4.350 0.000 0.000 0.282 65 T C 0.637 175.173 174.700 -0.273 0.000 1.025 65 T CA -0.891 61.062 62.100 -0.244 0.000 1.020 65 T CB 1.336 70.069 68.868 -0.225 0.000 1.317 65 T HN 0.637 nan 8.240 nan 0.000 0.538 66 R N -0.592 119.671 120.500 -0.396 0.000 2.193 66 R HA -0.095 4.245 4.340 0.000 0.000 0.229 66 R C 1.384 177.570 176.300 -0.191 0.000 1.110 66 R CA 1.328 57.235 56.100 -0.322 0.000 0.988 66 R CB -0.336 29.735 30.300 -0.381 0.000 0.871 66 R HN 0.638 nan 8.270 nan 0.000 0.458 67 H N -1.439 117.597 119.070 -0.058 0.000 2.539 67 H HA 0.319 4.875 4.556 0.000 0.000 0.269 67 H C 1.025 176.326 175.328 -0.044 0.000 0.980 67 H CA 0.792 56.814 56.048 -0.042 0.000 1.152 67 H CB 0.750 30.492 29.762 -0.034 0.000 1.407 67 H HN 0.435 nan 8.280 nan 0.000 0.564 68 G N -0.173 108.638 108.800 0.018 0.000 2.318 68 G HA2 -0.108 3.852 3.960 0.000 0.000 0.367 68 G HA3 -0.108 3.852 3.960 0.000 0.000 0.367 68 G C -1.198 173.667 174.900 -0.058 0.000 1.260 68 G CA -0.405 44.688 45.100 -0.010 0.000 1.055 68 G HN 0.112 nan 8.290 nan 0.000 0.484 69 V N 0.417 120.277 119.914 -0.091 0.000 2.743 69 V HA 0.784 4.904 4.120 0.000 0.000 0.301 69 V C 0.479 176.458 176.094 -0.192 0.000 1.057 69 V CA 0.043 62.215 62.300 -0.214 0.000 1.006 69 V CB 1.413 33.047 31.823 -0.315 0.000 1.024 69 V HN 0.999 nan 8.190 nan 0.000 0.473 70 I N 1.979 122.400 120.570 -0.248 0.000 2.913 70 I HA 0.517 4.687 4.170 0.000 0.000 0.302 70 I C -0.931 175.062 176.117 -0.206 0.000 1.246 70 I CA -0.129 61.072 61.300 -0.166 0.000 1.010 70 I CB 2.489 40.439 38.000 -0.084 0.000 1.259 70 I HN 0.708 nan 8.210 nan 0.000 0.434 71 E N 3.729 123.852 120.200 -0.129 0.000 2.222 71 E HA 0.509 4.859 4.350 0.000 0.000 0.267 71 E C -1.224 175.354 176.600 -0.037 0.000 0.884 71 E CA -0.806 55.540 56.400 -0.090 0.000 0.764 71 E CB 1.963 31.636 29.700 -0.045 0.000 1.169 71 E HN 0.598 nan 8.360 nan 0.000 0.413 72 S N 2.382 118.071 115.700 -0.018 0.000 2.654 72 S HA 0.483 4.954 4.470 0.000 0.000 0.283 72 S C -0.360 174.244 174.600 0.006 0.000 1.180 72 S CA -0.880 57.316 58.200 -0.007 0.000 1.021 72 S CB 1.445 64.640 63.200 -0.008 0.000 1.018 72 S HN 0.440 nan 8.310 nan 0.000 0.532 73 E N 0.640 120.844 120.200 0.005 0.000 2.314 73 E HA 0.502 4.852 4.350 0.000 0.000 0.272 73 E C 0.070 176.674 176.600 0.007 0.000 0.884 73 E CA -1.189 55.216 56.400 0.010 0.000 0.753 73 E CB 1.729 31.436 29.700 0.010 0.000 1.213 73 E HN 0.761 nan 8.360 nan 0.000 0.432 74 G N 0.000 108.805 108.800 0.008 0.000 5.446 74 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 74 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 74 G CA 0.000 45.104 45.100 0.006 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925