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_O 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 0.000 174.731 174.700 0.051 0.000 0.000 5 T CA 0.000 62.124 62.100 0.041 0.000 0.000 5 T CB 0.000 68.883 68.868 0.026 0.000 0.000 6 N N 1.326 120.059 118.700 0.055 0.000 2.346 6 N HA 0.299 5.040 4.740 0.000 0.000 0.225 6 N C -0.171 175.395 175.510 0.094 0.000 1.144 6 N CA -0.234 52.858 53.050 0.070 0.000 0.837 6 N CB 0.266 38.786 38.487 0.055 0.000 1.069 6 N HN 0.324 nan 8.380 nan 0.000 0.487 7 S N -0.029 115.738 115.700 0.111 0.000 2.600 7 S HA 0.021 4.491 4.470 0.000 0.000 0.265 7 S C 0.031 174.742 174.600 0.185 0.000 1.325 7 S CA -0.410 57.875 58.200 0.141 0.000 1.002 7 S CB 0.847 64.150 63.200 0.172 0.000 0.921 7 S HN 0.241 nan 8.310 nan 0.000 0.554 8 D N 0.577 121.088 120.400 0.186 0.000 2.378 8 D HA 0.314 4.954 4.640 0.000 0.000 0.238 8 D C -0.407 175.995 176.300 0.170 0.000 1.180 8 D CA 0.563 54.636 54.000 0.122 0.000 0.895 8 D CB 0.398 41.273 40.800 0.126 0.000 1.192 8 D HN 0.386 nan 8.370 nan 0.000 0.438 9 F N -1.125 118.819 119.950 -0.010 0.000 2.629 9 F HA 0.587 5.114 4.527 0.000 0.000 0.316 9 F C -0.815 174.907 175.800 -0.130 0.000 1.081 9 F CA -1.197 56.732 58.000 -0.118 0.000 0.954 9 F CB 0.838 39.786 39.000 -0.086 0.000 1.337 9 F HN 0.082 nan 8.300 nan 0.000 0.474 10 V N -0.199 119.730 119.914 0.025 0.000 2.769 10 V HA 0.868 4.988 4.120 0.000 0.000 0.312 10 V C -1.176 174.994 176.094 0.127 0.000 1.061 10 V CA -1.058 61.227 62.300 -0.025 0.000 0.931 10 V CB 1.330 33.083 31.823 -0.116 0.000 1.010 10 V HN 0.848 nan 8.190 nan 0.000 0.433 11 V N 4.834 124.797 119.914 0.083 0.000 2.398 11 V HA 0.579 4.699 4.120 0.000 0.000 0.286 11 V C -0.256 175.846 176.094 0.012 0.000 1.026 11 V CA -0.231 62.121 62.300 0.088 0.000 0.868 11 V CB 1.260 33.155 31.823 0.121 0.000 0.982 11 V HN 0.809 nan 8.190 nan 0.000 0.443 12 I N 4.792 125.373 120.570 0.019 0.000 2.447 12 I HA 0.482 4.652 4.170 0.000 0.000 0.287 12 I C -0.243 175.904 176.117 0.051 0.000 1.023 12 I CA -0.418 60.890 61.300 0.013 0.000 1.083 12 I CB 1.817 39.810 38.000 -0.011 0.000 1.245 12 I HN 0.479 nan 8.210 nan 0.000 0.434 13 K N 5.665 126.125 120.400 0.100 0.000 2.339 13 K HA 0.736 5.057 4.320 0.000 0.000 0.264 13 K C -0.447 176.202 176.600 0.083 0.000 0.986 13 K CA -0.567 55.783 56.287 0.105 0.000 0.866 13 K CB 1.473 34.068 32.500 0.159 0.000 1.103 13 K HN 0.741 nan 8.250 nan 0.000 0.441 14 A N 4.992 127.838 122.820 0.045 0.000 2.520 14 A HA 0.162 4.482 4.320 0.000 0.000 0.245 14 A C 0.563 178.165 177.584 0.031 0.000 1.072 14 A CA -0.077 51.979 52.037 0.031 0.000 0.761 14 A CB -0.043 18.965 19.000 0.013 0.000 1.004 14 A HN 0.918 nan 8.150 nan 0.000 0.499 15 L N 1.550 122.792 121.223 0.031 0.000 2.667 15 L HA 0.255 4.595 4.340 0.000 0.000 0.232 15 L C 0.630 177.507 176.870 0.011 0.000 1.138 15 L CA 0.219 55.072 54.840 0.021 0.000 0.921 15 L CB -0.565 41.513 42.059 0.031 0.000 1.180 15 L HN 0.965 nan 8.230 nan 0.000 0.487 16 E N -2.212 117.993 120.200 0.009 0.000 2.409 16 E HA 0.238 4.588 4.350 0.000 0.000 0.280 16 E C -1.631 174.970 176.600 0.001 0.000 1.079 16 E CA -0.950 55.452 56.400 0.004 0.000 0.840 16 E CB 1.003 30.706 29.700 0.005 0.000 1.309 16 E HN -0.227 nan 8.360 nan 0.000 0.447 17 D N 0.041 120.440 120.400 -0.001 0.000 2.382 17 D HA 0.365 5.005 4.640 0.000 0.000 0.240 17 D C 1.017 177.313 176.300 -0.006 0.000 1.146 17 D CA 1.801 55.799 54.000 -0.004 0.000 0.897 17 D CB 1.138 41.936 40.800 -0.004 0.000 1.197 17 D HN 0.872 nan 8.370 nan 0.000 0.432 18 G N 0.259 109.052 108.800 -0.010 0.000 2.141 18 G HA2 -0.235 3.725 3.960 0.000 0.000 0.242 18 G HA3 -0.235 3.725 3.960 0.000 0.000 0.242 18 G C 0.309 175.197 174.900 -0.021 0.000 0.982 18 G CA 0.035 45.126 45.100 -0.015 0.000 0.662 18 G HN 0.481 nan 8.290 nan 0.000 0.527 19 V N 1.193 121.096 119.914 -0.019 0.000 2.740 19 V HA 0.240 4.360 4.120 0.000 0.000 0.303 19 V C 0.652 176.719 176.094 -0.045 0.000 1.054 19 V CA -0.002 62.283 62.300 -0.025 0.000 1.106 19 V CB 1.255 33.069 31.823 -0.015 0.000 0.957 19 V HN 0.417 nan 8.190 nan 0.000 0.486 20 N N 3.020 121.682 118.700 -0.063 0.000 2.407 20 N HA 0.409 5.149 4.740 0.000 0.000 0.277 20 N C -1.206 174.231 175.510 -0.121 0.000 0.995 20 N CA -0.428 52.561 53.050 -0.102 0.000 0.903 20 N CB 2.248 40.663 38.487 -0.119 0.000 1.218 20 N HN 0.364 nan 8.380 nan 0.000 0.487 21 V N 4.681 124.517 119.914 -0.130 0.000 2.333 21 V HA 0.420 4.540 4.120 0.000 0.000 0.274 21 V C 0.245 176.217 176.094 -0.204 0.000 1.028 21 V CA -0.457 61.763 62.300 -0.134 0.000 0.851 21 V CB 0.691 32.464 31.823 -0.084 0.000 1.000 21 V HN 0.514 nan 8.190 nan 0.000 0.456 22 I N 4.121 124.526 120.570 -0.275 0.000 2.354 22 I HA 0.536 4.706 4.170 0.000 0.000 0.292 22 I C 0.900 176.812 176.117 -0.340 0.000 0.989 22 I CA -0.332 60.703 61.300 -0.441 0.000 1.188 22 I CB 1.750 39.287 38.000 -0.771 0.000 1.342 22 I HN 0.661 nan 8.210 nan 0.000 0.457 23 G N 6.866 115.458 108.800 -0.348 0.000 2.320 23 G HA2 0.565 4.525 3.960 0.000 0.000 0.300 23 G HA3 0.565 4.525 3.960 0.000 0.000 0.300 23 G C -0.776 174.006 174.900 -0.197 0.000 1.126 23 G CA -0.355 44.590 45.100 -0.259 0.000 0.896 23 G HN 0.289 nan 8.290 nan 0.000 0.436 24 L N 2.090 123.376 121.223 0.105 0.000 2.307 24 L HA 0.378 4.718 4.340 0.000 0.000 0.282 24 L C 1.273 178.363 176.870 0.367 0.000 1.051 24 L CA -0.423 54.577 54.840 0.266 0.000 0.804 24 L CB 1.653 43.860 42.059 0.246 0.000 1.197 24 L HN 0.655 nan 8.230 nan 0.000 0.431 25 T N 0.518 115.303 114.554 0.384 0.000 2.888 25 T HA 0.206 4.556 4.350 0.000 0.000 0.301 25 T C 0.383 175.185 174.700 0.170 0.000 1.001 25 T CA -0.640 61.636 62.100 0.293 0.000 1.147 25 T CB 0.329 69.328 68.868 0.218 0.000 0.931 25 T HN 0.565 nan 8.240 nan 0.000 0.541 26 R N 1.752 122.320 120.500 0.113 0.000 2.643 26 R HA 0.483 4.823 4.340 0.000 0.000 0.270 26 R C 0.889 177.207 176.300 0.029 0.000 1.061 26 R CA 1.128 57.261 56.100 0.055 0.000 1.107 26 R CB -0.417 29.888 30.300 0.009 0.000 0.999 26 R HN 1.209 nan 8.270 nan 0.000 0.460 27 G N 1.088 109.899 108.800 0.019 0.000 2.352 27 G HA2 -0.080 3.880 3.960 0.000 0.000 0.324 27 G HA3 -0.080 3.880 3.960 0.000 0.000 0.324 27 G C 0.188 175.097 174.900 0.016 0.000 1.249 27 G CA -0.093 45.012 45.100 0.008 0.000 1.053 27 G HN 0.740 nan 8.290 nan 0.000 0.492 28 A N -0.772 122.055 122.820 0.012 0.000 2.019 28 A HA 0.267 4.587 4.320 0.000 0.000 0.219 28 A C 1.086 178.681 177.584 0.019 0.000 1.164 28 A CA 2.573 54.617 52.037 0.012 0.000 0.644 28 A CB -0.352 18.653 19.000 0.008 0.000 0.805 28 A HN 0.795 nan 8.150 nan 0.000 0.449 29 D N -0.780 119.636 120.400 0.027 0.000 2.175 29 D HA 0.480 5.120 4.640 0.000 0.000 0.248 29 D C -0.945 175.387 176.300 0.053 0.000 1.047 29 D CA 0.233 54.254 54.000 0.034 0.000 0.883 29 D CB 1.132 41.954 40.800 0.038 0.000 1.180 29 D HN -0.033 nan 8.370 nan 0.000 0.438 30 T N 4.069 118.652 114.554 0.049 0.000 3.060 30 T HA 0.386 4.736 4.350 0.000 0.000 0.367 30 T C 0.001 174.738 174.700 0.062 0.000 1.229 30 T CA -0.790 61.356 62.100 0.077 0.000 1.104 30 T CB 0.336 69.246 68.868 0.070 0.000 1.083 30 T HN 0.370 nan 8.240 nan 0.000 0.524 31 R N 0.830 121.394 120.500 0.105 0.000 2.950 31 R HA 0.747 5.087 4.340 0.000 0.000 0.253 31 R C -1.260 175.207 176.300 0.279 0.000 1.168 31 R CA -0.945 55.191 56.100 0.061 0.000 1.014 31 R CB 0.888 31.216 30.300 0.046 0.000 1.228 31 R HN 0.087 nan 8.270 nan 0.000 0.487 32 F N 2.063 122.046 119.950 0.055 0.000 2.410 32 F HA 0.236 4.763 4.527 0.000 0.000 0.348 32 F C 1.565 177.407 175.800 0.071 0.000 1.106 32 F CA -0.978 57.034 58.000 0.020 0.000 1.163 32 F CB 0.870 39.855 39.000 -0.024 0.000 1.129 32 F HN 0.696 nan 8.300 nan 0.000 0.516 33 H N 0.685 119.899 119.070 0.241 0.000 2.729 33 H HA 0.170 4.726 4.556 0.000 0.000 0.263 33 H C -0.498 174.948 175.328 0.195 0.000 0.961 33 H CA 0.264 56.421 56.048 0.181 0.000 1.217 33 H CB 0.493 30.347 29.762 0.154 0.000 1.447 33 H HN 0.609 nan 8.280 nan 0.000 0.496 34 H N 0.352 119.192 119.070 -0.383 0.000 3.038 34 H HA 0.440 4.996 4.556 0.000 0.000 0.362 34 H C -1.548 173.631 175.328 -0.248 0.000 1.167 34 H CA -0.492 55.432 56.048 -0.207 0.000 1.197 34 H CB 2.355 32.035 29.762 -0.138 0.000 1.840 34 H HN 0.120 nan 8.280 nan 0.000 0.540 35 S N 3.306 118.514 115.700 -0.821 0.000 2.596 35 S HA 0.322 4.792 4.470 0.000 0.000 0.318 35 S C -1.026 173.145 174.600 -0.715 0.000 1.097 35 S CA -0.710 57.124 58.200 -0.611 0.000 1.080 35 S CB 0.770 63.750 63.200 -0.367 0.000 0.991 35 S HN 0.649 nan 8.310 nan 0.000 0.471 36 E N 3.557 123.522 120.200 -0.393 0.000 2.146 36 E HA 0.401 4.751 4.350 0.000 0.000 0.282 36 E C -1.083 175.450 176.600 -0.111 0.000 0.989 36 E CA -0.414 55.894 56.400 -0.153 0.000 0.799 36 E CB 0.632 30.364 29.700 0.054 0.000 1.088 36 E HN 0.429 nan 8.360 nan 0.000 0.397 37 K N 3.755 124.107 120.400 -0.080 0.000 2.227 37 K HA 0.406 4.726 4.320 0.000 0.000 0.280 37 K C -0.697 175.886 176.600 -0.028 0.000 1.041 37 K CA -0.162 56.092 56.287 -0.056 0.000 0.905 37 K CB 0.838 33.308 32.500 -0.050 0.000 1.068 37 K HN 0.458 nan 8.250 nan 0.000 0.470 38 L N 2.615 123.822 121.223 -0.025 0.000 2.329 38 L HA 0.397 4.737 4.340 0.000 0.000 0.279 38 L C -0.211 176.654 176.870 -0.009 0.000 1.014 38 L CA -1.079 53.753 54.840 -0.013 0.000 0.814 38 L CB 1.520 43.573 42.059 -0.010 0.000 1.257 38 L HN 0.530 nan 8.230 nan 0.000 0.424 39 D N 1.715 122.111 120.400 -0.005 0.000 2.312 39 D HA 0.104 4.744 4.640 0.000 0.000 0.248 39 D C -0.015 176.284 176.300 -0.001 0.000 1.086 39 D CA -0.440 53.558 54.000 -0.004 0.000 0.948 39 D CB 1.278 42.076 40.800 -0.003 0.000 1.162 39 D HN 0.300 nan 8.370 nan 0.000 0.446 40 K N 0.177 120.577 120.400 -0.001 0.000 2.466 40 K HA 0.108 4.428 4.320 0.000 0.000 0.278 40 K C 0.933 177.533 176.600 0.001 0.000 1.048 40 K CA 0.953 57.240 56.287 0.001 0.000 1.088 40 K CB -0.159 32.340 32.500 -0.001 0.000 0.884 40 K HN 0.618 nan 8.250 nan 0.000 0.478 41 G N 2.966 111.769 108.800 0.005 0.000 2.234 41 G HA2 -0.262 3.698 3.960 0.000 0.000 0.235 41 G HA3 -0.262 3.698 3.960 0.000 0.000 0.235 41 G C -0.237 174.668 174.900 0.008 0.000 0.997 41 G CA 0.137 45.239 45.100 0.004 0.000 0.623 41 G HN 0.679 nan 8.290 nan 0.000 0.514 42 E N 0.092 120.296 120.200 0.007 0.000 2.383 42 E HA 0.472 4.822 4.350 0.000 0.000 0.264 42 E C -0.079 176.529 176.600 0.014 0.000 1.050 42 E CA -0.125 56.279 56.400 0.007 0.000 0.896 42 E CB 1.816 31.518 29.700 0.002 0.000 0.982 42 E HN 0.154 nan 8.360 nan 0.000 0.424 43 V N 3.454 123.375 119.914 0.012 0.000 2.555 43 V HA 0.346 4.466 4.120 0.000 0.000 0.302 43 V C -0.727 175.370 176.094 0.005 0.000 1.038 43 V CA -0.821 61.491 62.300 0.020 0.000 0.887 43 V CB 1.564 33.403 31.823 0.027 0.000 0.991 43 V HN 0.413 nan 8.190 nan 0.000 0.434 44 L N 6.138 127.364 121.223 0.005 0.000 2.362 44 L HA 0.706 5.046 4.340 0.000 0.000 0.275 44 L C -0.874 175.991 176.870 -0.009 0.000 0.998 44 L CA 0.032 54.867 54.840 -0.009 0.000 0.820 44 L CB 1.597 43.650 42.059 -0.010 0.000 1.270 44 L HN 0.570 nan 8.230 nan 0.000 0.415 45 I N 5.213 125.763 120.570 -0.032 0.000 2.382 45 I HA 0.747 4.917 4.170 0.000 0.000 0.286 45 I C -0.364 175.718 176.117 -0.058 0.000 1.002 45 I CA -0.456 60.820 61.300 -0.039 0.000 1.135 45 I CB 1.666 39.584 38.000 -0.136 0.000 1.288 45 I HN 0.764 nan 8.210 nan 0.000 0.448 46 A N 6.072 128.883 122.820 -0.016 0.000 2.398 46 A HA 0.638 4.959 4.320 0.000 0.000 0.301 46 A C -0.773 176.773 177.584 -0.062 0.000 1.041 46 A CA -0.599 51.406 52.037 -0.054 0.000 0.711 46 A CB 1.416 20.368 19.000 -0.080 0.000 1.240 46 A HN 0.684 nan 8.150 nan 0.000 0.420 47 Q N 0.499 120.272 119.800 -0.045 0.000 2.256 47 Q HA 0.490 4.830 4.340 0.000 0.000 0.232 47 Q C -1.131 174.784 176.000 -0.141 0.000 0.965 47 Q CA -0.300 55.490 55.803 -0.021 0.000 0.908 47 Q CB 1.002 29.777 28.738 0.062 0.000 1.209 47 Q HN 0.651 nan 8.270 nan 0.000 0.489 48 F N 0.755 120.758 119.950 0.088 0.000 2.429 48 F HA 0.226 4.753 4.527 0.000 0.000 0.348 48 F C 0.999 176.839 175.800 0.067 0.000 1.109 48 F CA 0.120 58.162 58.000 0.071 0.000 1.232 48 F CB 0.982 40.011 39.000 0.048 0.000 1.157 48 F HN 0.498 nan 8.300 nan 0.000 0.564 49 T N -2.039 112.669 114.554 0.257 0.000 2.681 49 T HA 0.255 4.605 4.350 0.000 0.000 0.296 49 T C 0.746 175.504 174.700 0.096 0.000 1.157 49 T CA -0.692 61.500 62.100 0.155 0.000 1.025 49 T CB 1.302 70.257 68.868 0.145 0.000 1.441 49 T HN 0.629 nan 8.240 nan 0.000 0.504 50 E N -0.177 120.042 120.200 0.031 0.000 2.130 50 E HA -0.261 4.090 4.350 0.000 0.000 0.196 50 E C 1.378 177.823 176.600 -0.258 0.000 0.998 50 E CA 1.814 58.139 56.400 -0.125 0.000 0.806 50 E CB -0.221 29.360 29.700 -0.198 0.000 0.738 50 E HN 0.755 nan 8.360 nan 0.000 0.459 51 H N -1.406 117.641 119.070 -0.038 0.000 2.562 51 H HA 0.195 4.751 4.556 0.000 0.000 0.267 51 H C -0.211 175.061 175.328 -0.093 0.000 0.959 51 H CA 0.936 56.894 56.048 -0.151 0.000 1.204 51 H CB 0.879 30.449 29.762 -0.320 0.000 1.430 51 H HN -0.092 nan 8.280 nan 0.000 0.545 52 T N -0.129 114.537 114.554 0.187 0.000 2.815 52 T HA 0.229 4.579 4.350 0.000 0.000 0.289 52 T C 0.496 175.402 174.700 0.343 0.000 1.000 52 T CA -0.405 61.899 62.100 0.340 0.000 0.958 52 T CB 1.322 70.415 68.868 0.375 0.000 0.944 52 T HN 0.295 nan 8.240 nan 0.000 0.442 53 S N 1.051 116.928 115.700 0.296 0.000 2.603 53 S HA 0.661 5.131 4.470 0.000 0.000 0.232 53 S C 0.407 175.136 174.600 0.215 0.000 1.016 53 S CA -0.306 58.025 58.200 0.217 0.000 0.976 53 S CB 0.502 63.745 63.200 0.071 0.000 0.921 53 S HN 0.858 nan 8.310 nan 0.000 0.516 54 A N 0.829 123.849 122.820 0.334 0.000 2.594 54 A HA 0.796 5.116 4.320 0.000 0.000 0.295 54 A C -1.468 176.278 177.584 0.270 0.000 1.071 54 A CA -0.744 51.489 52.037 0.327 0.000 0.685 54 A CB 1.066 20.173 19.000 0.179 0.000 1.285 54 A HN 0.387 nan 8.150 nan 0.000 0.405 55 I N 1.139 121.840 120.570 0.217 0.000 2.498 55 I HA 0.440 4.610 4.170 0.000 0.000 0.290 55 I C -0.244 175.886 176.117 0.022 0.000 1.032 55 I CA -0.479 60.855 61.300 0.057 0.000 1.073 55 I CB 2.267 40.250 38.000 -0.029 0.000 1.251 55 I HN 0.671 nan 8.210 nan 0.000 0.426 56 K N 5.642 126.009 120.400 -0.055 0.000 2.244 56 K HA 0.708 5.028 4.320 0.000 0.000 0.260 56 K C -1.527 175.017 176.600 -0.094 0.000 0.951 56 K CA -0.554 55.699 56.287 -0.056 0.000 0.826 56 K CB 1.980 34.439 32.500 -0.069 0.000 1.108 56 K HN 0.397 nan 8.250 nan 0.000 0.433 57 V N 4.980 124.861 119.914 -0.055 0.000 2.384 57 V HA 0.462 4.582 4.120 0.000 0.000 0.287 57 V C -0.267 175.803 176.094 -0.040 0.000 1.020 57 V CA -0.855 61.411 62.300 -0.056 0.000 0.850 57 V CB 1.304 33.104 31.823 -0.038 0.000 0.987 57 V HN 0.738 nan 8.190 nan 0.000 0.436 58 R N 3.124 123.595 120.500 -0.049 0.000 2.445 58 R HA 0.749 5.089 4.340 0.000 0.000 0.308 58 R C 0.336 176.623 176.300 -0.022 0.000 0.961 58 R CA -0.006 56.077 56.100 -0.029 0.000 0.862 58 R CB 1.953 32.232 30.300 -0.035 0.000 1.144 58 R HN 1.119 nan 8.270 nan 0.000 0.447 59 G N 2.031 110.826 108.800 -0.008 0.000 2.541 59 G HA2 -0.195 3.765 3.960 0.000 0.000 0.686 59 G HA3 -0.195 3.765 3.960 0.000 0.000 0.686 59 G C -1.213 173.689 174.900 0.005 0.000 1.286 59 G CA -0.922 44.176 45.100 -0.003 0.000 0.894 59 G HN 0.511 nan 8.290 nan 0.000 0.575 60 K N 0.271 120.677 120.400 0.011 0.000 2.312 60 K HA 0.652 4.972 4.320 0.000 0.000 0.287 60 K C 0.261 176.879 176.600 0.032 0.000 1.062 60 K CA 0.323 56.623 56.287 0.022 0.000 0.934 60 K CB 0.421 32.934 32.500 0.021 0.000 1.027 60 K HN 1.643 nan 8.250 nan 0.000 0.478 61 A N 3.992 126.840 122.820 0.047 0.000 2.609 61 A HA 0.362 4.682 4.320 0.000 0.000 0.291 61 A C -2.235 175.423 177.584 0.124 0.000 1.096 61 A CA -0.758 51.322 52.037 0.071 0.000 0.684 61 A CB 0.872 19.895 19.000 0.037 0.000 1.282 61 A HN 0.725 nan 8.150 nan 0.000 0.412 62 Y N 0.841 121.141 120.300 -0.000 0.000 2.352 62 Y HA 0.766 5.316 4.550 0.000 0.000 0.339 62 Y C -0.954 174.949 175.900 0.005 0.000 0.992 62 Y CA -0.826 57.277 58.100 0.004 0.000 1.100 62 Y CB 1.066 39.529 38.460 0.005 0.000 1.192 62 Y HN 0.548 nan 8.280 nan 0.000 0.458 63 I N 6.256 126.543 120.570 -0.473 0.000 2.498 63 I HA 0.345 4.515 4.170 0.000 0.000 0.290 63 I C -1.088 174.736 176.117 -0.489 0.000 1.032 63 I CA -0.719 60.379 61.300 -0.337 0.000 1.073 63 I CB 2.066 39.963 38.000 -0.172 0.000 1.251 63 I HN 0.563 nan 8.210 nan 0.000 0.426 64 Q N 4.504 124.108 119.800 -0.327 0.000 2.337 64 Q HA 0.652 4.992 4.340 0.000 0.000 0.266 64 Q C -0.469 175.432 176.000 -0.165 0.000 1.023 64 Q CA -0.770 54.887 55.803 -0.243 0.000 0.829 64 Q CB 2.743 31.396 28.738 -0.142 0.000 1.306 64 Q HN 0.763 nan 8.270 nan 0.000 0.449 65 T N -2.507 111.947 114.554 -0.167 0.000 2.804 65 T HA 0.346 4.696 4.350 0.000 0.000 0.290 65 T C 0.611 175.164 174.700 -0.245 0.000 1.099 65 T CA -0.904 61.065 62.100 -0.218 0.000 1.011 65 T CB 1.440 70.203 68.868 -0.175 0.000 1.291 65 T HN 0.681 nan 8.240 nan 0.000 0.523 66 R N -0.475 119.801 120.500 -0.373 0.000 2.170 66 R HA -0.143 4.198 4.340 0.000 0.000 0.242 66 R C 1.139 177.306 176.300 -0.221 0.000 1.145 66 R CA 1.608 57.493 56.100 -0.358 0.000 0.984 66 R CB -0.391 29.610 30.300 -0.500 0.000 0.869 66 R HN 0.679 nan 8.270 nan 0.000 0.455 67 H N -1.347 117.687 119.070 -0.060 0.000 2.551 67 H HA 0.343 4.900 4.556 0.000 0.000 0.271 67 H C 0.848 176.152 175.328 -0.040 0.000 0.984 67 H CA 0.771 56.794 56.048 -0.042 0.000 1.164 67 H CB 0.909 30.651 29.762 -0.032 0.000 1.437 67 H HN 0.477 nan 8.280 nan 0.000 0.550 68 G N -0.093 108.725 108.800 0.030 0.000 2.302 68 G HA2 0.091 4.051 3.960 0.000 0.000 0.276 68 G HA3 0.091 4.051 3.960 0.000 0.000 0.276 68 G C -1.095 173.774 174.900 -0.051 0.000 1.316 68 G CA -0.395 44.707 45.100 0.004 0.000 0.988 68 G HN 0.344 nan 8.290 nan 0.000 0.479 69 V N -1.592 118.290 119.914 -0.055 0.000 2.919 69 V HA 0.962 5.082 4.120 0.000 0.000 0.316 69 V C 0.095 176.127 176.094 -0.104 0.000 1.077 69 V CA -0.844 61.368 62.300 -0.147 0.000 0.977 69 V CB 1.716 33.472 31.823 -0.112 0.000 1.039 69 V HN 1.646 nan 8.190 nan 0.000 0.441 70 I N 0.517 120.983 120.570 -0.173 0.000 2.947 70 I HA 0.540 4.710 4.170 0.000 0.000 0.301 70 I C -1.249 174.827 176.117 -0.068 0.000 1.453 70 I CA -0.369 60.887 61.300 -0.073 0.000 0.984 70 I CB 2.619 40.591 38.000 -0.046 0.000 1.333 70 I HN 0.897 nan 8.210 nan 0.000 0.475 71 E N 3.354 123.563 120.200 0.016 0.000 2.187 71 E HA 0.414 4.764 4.350 0.000 0.000 0.268 71 E C -0.913 175.704 176.600 0.028 0.000 0.896 71 E CA -0.706 55.725 56.400 0.051 0.000 0.766 71 E CB 2.026 31.791 29.700 0.107 0.000 1.142 71 E HN 0.586 nan 8.360 nan 0.000 0.408 72 S N 2.405 118.119 115.700 0.022 0.000 2.617 72 S HA 0.351 4.821 4.470 0.000 0.000 0.269 72 S C -0.069 174.545 174.600 0.023 0.000 1.292 72 S CA -0.809 57.400 58.200 0.016 0.000 1.010 72 S CB 1.312 64.516 63.200 0.007 0.000 0.944 72 S HN 0.431 nan 8.310 nan 0.000 0.536 73 E N -0.114 120.097 120.200 0.018 0.000 2.288 73 E HA 0.575 4.925 4.350 0.000 0.000 0.268 73 E C 0.088 176.696 176.600 0.013 0.000 0.885 73 E CA -1.083 55.328 56.400 0.018 0.000 0.767 73 E CB 2.001 31.712 29.700 0.018 0.000 1.220 73 E HN 0.768 nan 8.360 nan 0.000 0.427 74 G N 0.000 108.807 108.800 0.012 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 45.105 45.100 0.009 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925