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_M 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 0.000 174.725 174.700 0.042 0.000 0.000 5 T CA 0.000 62.120 62.100 0.033 0.000 0.000 5 T CB 0.000 68.882 68.868 0.023 0.000 0.000 6 N N 1.283 120.013 118.700 0.050 0.000 2.918 6 N HA 0.428 5.168 4.740 -0.000 0.000 0.270 6 N C -0.716 174.848 175.510 0.089 0.000 1.536 6 N CA -0.202 52.887 53.050 0.066 0.000 0.877 6 N CB 0.774 39.293 38.487 0.053 0.000 1.190 6 N HN 0.282 nan 8.380 nan 0.000 0.492 7 S N 0.027 115.799 115.700 0.119 0.000 2.722 7 S HA 0.276 4.746 4.470 -0.000 0.000 0.292 7 S C -0.200 174.524 174.600 0.206 0.000 1.135 7 S CA -0.773 57.518 58.200 0.153 0.000 1.003 7 S CB 1.537 64.848 63.200 0.185 0.000 1.067 7 S HN 0.351 nan 8.310 nan 0.000 0.546 8 D N 0.758 121.289 120.400 0.219 0.000 2.364 8 D HA 0.285 4.925 4.640 -0.000 0.000 0.236 8 D C -0.476 175.970 176.300 0.243 0.000 1.221 8 D CA 0.737 54.850 54.000 0.188 0.000 0.891 8 D CB 0.352 41.256 40.800 0.173 0.000 1.190 8 D HN 0.403 nan 8.370 nan 0.000 0.449 9 F N -1.664 118.289 119.950 0.005 0.000 2.640 9 F HA 0.671 5.198 4.527 -0.000 0.000 0.324 9 F C -1.144 174.585 175.800 -0.119 0.000 1.077 9 F CA -1.040 56.898 58.000 -0.103 0.000 0.965 9 F CB 0.888 39.843 39.000 -0.074 0.000 1.351 9 F HN 0.015 nan 8.300 nan 0.000 0.487 10 V N 1.777 121.671 119.914 -0.034 0.000 2.769 10 V HA 0.630 4.750 4.120 -0.000 0.000 0.312 10 V C -0.816 175.339 176.094 0.102 0.000 1.061 10 V CA -0.932 61.316 62.300 -0.087 0.000 0.931 10 V CB 2.011 33.748 31.823 -0.143 0.000 1.010 10 V HN 0.765 nan 8.190 nan 0.000 0.433 11 V N 5.055 125.014 119.914 0.075 0.000 2.417 11 V HA 0.559 4.678 4.120 -0.000 0.000 0.291 11 V C -0.600 175.528 176.094 0.056 0.000 1.024 11 V CA -0.371 61.998 62.300 0.115 0.000 0.861 11 V CB 1.541 33.455 31.823 0.153 0.000 0.985 11 V HN 0.666 nan 8.190 nan 0.000 0.436 12 I N 4.850 125.452 120.570 0.052 0.000 2.418 12 I HA 0.458 4.628 4.170 -0.000 0.000 0.287 12 I C -0.183 175.972 176.117 0.064 0.000 1.008 12 I CA -0.249 61.077 61.300 0.043 0.000 1.104 12 I CB 1.686 39.693 38.000 0.011 0.000 1.264 12 I HN 0.477 nan 8.210 nan 0.000 0.438 13 K N 5.425 125.887 120.400 0.102 0.000 2.235 13 K HA 0.799 5.119 4.320 -0.000 0.000 0.266 13 K C -0.533 176.111 176.600 0.074 0.000 0.980 13 K CA -0.601 55.738 56.287 0.088 0.000 0.849 13 K CB 1.407 33.973 32.500 0.109 0.000 1.098 13 K HN 0.720 nan 8.250 nan 0.000 0.445 14 A N 5.251 128.095 122.820 0.040 0.000 2.409 14 A HA 0.238 4.558 4.320 -0.000 0.000 0.267 14 A C 0.599 178.199 177.584 0.027 0.000 1.127 14 A CA -0.361 51.693 52.037 0.029 0.000 0.795 14 A CB 0.025 19.032 19.000 0.013 0.000 1.061 14 A HN 0.924 nan 8.150 nan 0.000 0.502 15 L N 1.495 122.737 121.223 0.032 0.000 2.607 15 L HA 0.212 4.551 4.340 -0.000 0.000 0.228 15 L C 0.830 177.708 176.870 0.012 0.000 1.123 15 L CA 0.318 55.172 54.840 0.023 0.000 0.890 15 L CB -0.419 41.664 42.059 0.040 0.000 1.103 15 L HN 0.952 nan 8.230 nan 0.000 0.468 16 E N -1.846 118.360 120.200 0.010 0.000 2.430 16 E HA 0.256 4.606 4.350 -0.000 0.000 0.279 16 E C -1.475 175.125 176.600 0.001 0.000 1.003 16 E CA -0.962 55.440 56.400 0.004 0.000 0.801 16 E CB 1.200 30.903 29.700 0.005 0.000 1.313 16 E HN -0.222 nan 8.360 nan 0.000 0.459 17 D N 0.108 120.507 120.400 -0.001 0.000 2.423 17 D HA 0.300 4.940 4.640 -0.000 0.000 0.238 17 D C 0.978 177.274 176.300 -0.006 0.000 1.142 17 D CA 1.949 55.946 54.000 -0.004 0.000 0.884 17 D CB 0.906 41.704 40.800 -0.004 0.000 1.199 17 D HN 0.851 nan 8.370 nan 0.000 0.438 18 G N 0.549 109.343 108.800 -0.010 0.000 2.147 18 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 18 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 18 G C 0.334 175.221 174.900 -0.022 0.000 1.005 18 G CA 0.103 45.194 45.100 -0.016 0.000 0.713 18 G HN 0.484 nan 8.290 nan 0.000 0.515 19 V N 1.099 121.002 119.914 -0.019 0.000 2.673 19 V HA 0.218 4.338 4.120 -0.000 0.000 0.303 19 V C 0.394 176.462 176.094 -0.043 0.000 1.046 19 V CA -0.124 62.161 62.300 -0.025 0.000 1.126 19 V CB 0.966 32.781 31.823 -0.014 0.000 0.934 19 V HN 0.438 nan 8.190 nan 0.000 0.487 20 N N 3.526 122.188 118.700 -0.063 0.000 2.392 20 N HA 0.471 5.211 4.740 -0.000 0.000 0.283 20 N C -0.891 174.552 175.510 -0.112 0.000 1.003 20 N CA -0.379 52.612 53.050 -0.097 0.000 0.892 20 N CB 2.070 40.484 38.487 -0.122 0.000 1.193 20 N HN 0.356 nan 8.380 nan 0.000 0.487 21 V N 3.578 123.426 119.914 -0.110 0.000 2.357 21 V HA 0.487 4.607 4.120 -0.000 0.000 0.284 21 V C 0.153 176.156 176.094 -0.152 0.000 1.018 21 V CA -0.608 61.628 62.300 -0.107 0.000 0.841 21 V CB 0.860 32.650 31.823 -0.056 0.000 0.991 21 V HN 0.496 nan 8.190 nan 0.000 0.437 22 I N 4.071 124.510 120.570 -0.218 0.000 2.389 22 I HA 0.576 4.745 4.170 -0.000 0.000 0.288 22 I C 0.760 176.715 176.117 -0.270 0.000 0.999 22 I CA -0.420 60.675 61.300 -0.341 0.000 1.129 22 I CB 1.926 39.543 38.000 -0.638 0.000 1.288 22 I HN 0.677 nan 8.210 nan 0.000 0.444 23 G N 6.657 115.282 108.800 -0.291 0.000 2.325 23 G HA2 0.617 4.577 3.960 -0.000 0.000 0.298 23 G HA3 0.617 4.577 3.960 -0.000 0.000 0.298 23 G C -0.896 173.831 174.900 -0.289 0.000 1.134 23 G CA -0.334 44.597 45.100 -0.281 0.000 0.876 23 G HN 0.295 nan 8.290 nan 0.000 0.452 24 L N 1.886 123.150 121.223 0.069 0.000 2.317 24 L HA 0.408 4.748 4.340 -0.000 0.000 0.281 24 L C 1.174 178.252 176.870 0.347 0.000 1.024 24 L CA -0.542 54.442 54.840 0.240 0.000 0.810 24 L CB 1.843 44.054 42.059 0.252 0.000 1.240 24 L HN 0.671 nan 8.230 nan 0.000 0.427 25 T N 0.268 115.052 114.554 0.383 0.000 2.916 25 T HA 0.223 4.573 4.350 -0.000 0.000 0.303 25 T C 0.339 175.155 174.700 0.194 0.000 1.025 25 T CA -0.602 61.698 62.100 0.333 0.000 1.142 25 T CB 0.437 69.452 68.868 0.245 0.000 0.947 25 T HN 0.560 nan 8.240 nan 0.000 0.544 26 R N 1.653 122.241 120.500 0.146 0.000 2.543 26 R HA 0.519 4.859 4.340 -0.000 0.000 0.277 26 R C 0.794 177.119 176.300 0.042 0.000 1.074 26 R CA 0.970 57.114 56.100 0.073 0.000 1.076 26 R CB -0.260 30.058 30.300 0.029 0.000 0.993 26 R HN 1.193 nan 8.270 nan 0.000 0.459 27 G N 1.146 109.962 108.800 0.027 0.000 2.331 27 G HA2 -0.040 3.919 3.960 -0.000 0.000 0.479 27 G HA3 -0.040 3.919 3.960 -0.000 0.000 0.479 27 G C 0.076 174.988 174.900 0.020 0.000 1.262 27 G CA -0.183 44.926 45.100 0.016 0.000 1.029 27 G HN 0.688 nan 8.290 nan 0.000 0.487 28 A N -0.647 122.182 122.820 0.015 0.000 2.019 28 A HA 0.335 4.655 4.320 -0.000 0.000 0.219 28 A C 1.058 178.653 177.584 0.018 0.000 1.164 28 A CA 2.505 54.550 52.037 0.013 0.000 0.644 28 A CB -0.460 18.545 19.000 0.009 0.000 0.805 28 A HN 1.068 nan 8.150 nan 0.000 0.449 29 D N -1.014 119.401 120.400 0.026 0.000 2.168 29 D HA 0.472 5.112 4.640 -0.000 0.000 0.246 29 D C -0.883 175.443 176.300 0.044 0.000 1.050 29 D CA -0.023 53.994 54.000 0.028 0.000 0.857 29 D CB 1.066 41.885 40.800 0.031 0.000 1.169 29 D HN -0.024 nan 8.370 nan 0.000 0.453 30 T N 4.277 118.852 114.554 0.035 0.000 2.833 30 T HA 0.535 4.885 4.350 -0.000 0.000 0.297 30 T C -0.459 174.252 174.700 0.019 0.000 1.015 30 T CA -0.811 61.320 62.100 0.052 0.000 0.963 30 T CB 0.584 69.481 68.868 0.048 0.000 0.955 30 T HN 0.508 nan 8.240 nan 0.000 0.449 31 R N 1.065 121.601 120.500 0.060 0.000 2.781 31 R HA 0.688 5.028 4.340 -0.000 0.000 0.269 31 R C -1.540 174.862 176.300 0.171 0.000 1.025 31 R CA -1.052 55.041 56.100 -0.013 0.000 0.914 31 R CB 0.821 31.107 30.300 -0.023 0.000 1.236 31 R HN 0.172 nan 8.270 nan 0.000 0.465 32 F N 2.071 122.039 119.950 0.030 0.000 2.427 32 F HA 0.235 4.762 4.527 -0.000 0.000 0.352 32 F C 1.304 177.116 175.800 0.020 0.000 1.100 32 F CA -0.756 57.229 58.000 -0.025 0.000 1.191 32 F CB 0.721 39.692 39.000 -0.048 0.000 1.128 32 F HN 0.802 nan 8.300 nan 0.000 0.533 33 H N -1.008 118.221 119.070 0.264 0.000 2.750 33 H HA 0.275 4.831 4.556 -0.000 0.000 0.263 33 H C -0.324 175.133 175.328 0.215 0.000 0.964 33 H CA 0.150 56.313 56.048 0.191 0.000 1.205 33 H CB 0.166 30.023 29.762 0.159 0.000 1.454 33 H HN 0.581 nan 8.280 nan 0.000 0.503 34 H N -0.430 118.536 119.070 -0.175 0.000 3.085 34 H HA 0.522 5.078 4.556 -0.000 0.000 0.356 34 H C -1.668 173.575 175.328 -0.141 0.000 1.178 34 H CA -0.742 55.272 56.048 -0.058 0.000 1.214 34 H CB 2.077 31.866 29.762 0.045 0.000 1.881 34 H HN 0.143 nan 8.280 nan 0.000 0.538 35 S N 3.115 118.364 115.700 -0.753 0.000 2.707 35 S HA 0.279 4.749 4.470 -0.000 0.000 0.312 35 S C -1.136 173.077 174.600 -0.644 0.000 1.116 35 S CA -0.675 57.206 58.200 -0.533 0.000 1.078 35 S CB 0.667 63.683 63.200 -0.307 0.000 0.997 35 S HN 0.628 nan 8.310 nan 0.000 0.477 36 E N 3.843 123.847 120.200 -0.327 0.000 2.130 36 E HA 0.281 4.630 4.350 -0.000 0.000 0.284 36 E C -0.752 175.806 176.600 -0.070 0.000 1.018 36 E CA -0.284 56.066 56.400 -0.084 0.000 0.817 36 E CB 0.523 30.299 29.700 0.126 0.000 1.078 36 E HN 0.450 nan 8.360 nan 0.000 0.396 37 K N 4.553 124.920 120.400 -0.056 0.000 2.312 37 K HA 0.277 4.597 4.320 -0.000 0.000 0.287 37 K C -0.489 176.101 176.600 -0.017 0.000 1.062 37 K CA -0.234 56.028 56.287 -0.041 0.000 0.934 37 K CB 0.665 33.142 32.500 -0.038 0.000 1.027 37 K HN 0.502 nan 8.250 nan 0.000 0.478 38 L N 3.738 124.951 121.223 -0.017 0.000 2.305 38 L HA 0.272 4.612 4.340 -0.000 0.000 0.284 38 L C -0.208 176.659 176.870 -0.006 0.000 1.013 38 L CA -0.874 53.962 54.840 -0.006 0.000 0.819 38 L CB 1.334 43.391 42.059 -0.004 0.000 1.227 38 L HN 0.548 nan 8.230 nan 0.000 0.417 39 D N 2.598 122.996 120.400 -0.003 0.000 2.348 39 D HA 0.119 4.759 4.640 -0.000 0.000 0.249 39 D C 0.124 176.423 176.300 -0.001 0.000 1.110 39 D CA -0.395 53.604 54.000 -0.003 0.000 0.967 39 D CB 1.123 41.922 40.800 -0.003 0.000 1.139 39 D HN 0.234 nan 8.370 nan 0.000 0.466 40 K N 0.256 120.655 120.400 -0.001 0.000 2.491 40 K HA 0.136 4.455 4.320 -0.000 0.000 0.279 40 K C 0.872 177.470 176.600 -0.002 0.000 1.026 40 K CA 0.906 57.192 56.287 -0.001 0.000 1.070 40 K CB -0.046 32.452 32.500 -0.002 0.000 0.887 40 K HN 0.640 nan 8.250 nan 0.000 0.481 41 G N 3.144 111.944 108.800 -0.001 0.000 2.241 41 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 41 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 41 G C -0.174 174.725 174.900 -0.001 0.000 0.998 41 G CA 0.201 45.298 45.100 -0.005 0.000 0.621 41 G HN 0.696 nan 8.290 nan 0.000 0.519 42 E N -0.074 120.128 120.200 0.003 0.000 2.390 42 E HA 0.480 4.830 4.350 -0.000 0.000 0.261 42 E C -0.166 176.441 176.600 0.012 0.000 1.076 42 E CA -0.110 56.293 56.400 0.004 0.000 0.905 42 E CB 1.851 31.554 29.700 0.004 0.000 0.984 42 E HN 0.148 nan 8.360 nan 0.000 0.427 43 V N 3.125 123.046 119.914 0.012 0.000 2.604 43 V HA 0.339 4.458 4.120 -0.000 0.000 0.305 43 V C -0.871 175.232 176.094 0.016 0.000 1.043 43 V CA -0.825 61.488 62.300 0.021 0.000 0.888 43 V CB 1.663 33.500 31.823 0.024 0.000 0.995 43 V HN 0.403 nan 8.190 nan 0.000 0.429 44 L N 6.064 127.299 121.223 0.021 0.000 2.362 44 L HA 0.735 5.075 4.340 -0.000 0.000 0.275 44 L C -1.036 175.847 176.870 0.022 0.000 0.998 44 L CA -0.026 54.821 54.840 0.012 0.000 0.820 44 L CB 1.667 43.731 42.059 0.009 0.000 1.270 44 L HN 0.562 nan 8.230 nan 0.000 0.415 45 I N 5.231 125.805 120.570 0.007 0.000 2.382 45 I HA 0.759 4.929 4.170 -0.000 0.000 0.285 45 I C -0.245 175.869 176.117 -0.005 0.000 1.007 45 I CA -0.148 61.167 61.300 0.024 0.000 1.142 45 I CB 1.688 39.654 38.000 -0.057 0.000 1.289 45 I HN 0.693 nan 8.210 nan 0.000 0.453 46 A N 5.887 128.725 122.820 0.031 0.000 2.374 46 A HA 0.730 5.050 4.320 -0.000 0.000 0.305 46 A C -0.648 176.908 177.584 -0.047 0.000 1.053 46 A CA -0.637 51.383 52.037 -0.028 0.000 0.726 46 A CB 1.110 20.073 19.000 -0.061 0.000 1.229 46 A HN 0.645 nan 8.150 nan 0.000 0.431 47 Q N 0.609 120.386 119.800 -0.038 0.000 2.256 47 Q HA 0.492 4.831 4.340 -0.000 0.000 0.232 47 Q C -1.086 174.821 176.000 -0.155 0.000 0.965 47 Q CA -0.356 55.434 55.803 -0.022 0.000 0.908 47 Q CB 1.014 29.788 28.738 0.061 0.000 1.209 47 Q HN 0.655 nan 8.270 nan 0.000 0.489 48 F N 0.834 120.841 119.950 0.095 0.000 2.459 48 F HA 0.219 4.746 4.527 -0.000 0.000 0.346 48 F C 1.010 176.853 175.800 0.071 0.000 1.128 48 F CA 0.153 58.199 58.000 0.077 0.000 1.268 48 F CB 0.854 39.887 39.000 0.055 0.000 1.161 48 F HN 0.501 nan 8.300 nan 0.000 0.583 49 T N -2.227 112.486 114.554 0.265 0.000 2.731 49 T HA 0.238 4.588 4.350 -0.000 0.000 0.300 49 T C 0.654 175.407 174.700 0.089 0.000 1.283 49 T CA -0.779 61.413 62.100 0.154 0.000 1.005 49 T CB 1.364 70.320 68.868 0.146 0.000 1.420 49 T HN 0.635 nan 8.240 nan 0.000 0.503 50 E N -0.194 120.011 120.200 0.008 0.000 2.130 50 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 50 E C 1.242 177.659 176.600 -0.306 0.000 0.998 50 E CA 1.833 58.132 56.400 -0.168 0.000 0.806 50 E CB -0.202 29.335 29.700 -0.271 0.000 0.738 50 E HN 0.753 nan 8.360 nan 0.000 0.459 51 H N -1.570 117.504 119.070 0.007 0.000 2.563 51 H HA 0.188 4.744 4.556 -0.000 0.000 0.264 51 H C -0.299 175.057 175.328 0.047 0.000 0.957 51 H CA 0.804 56.819 56.048 -0.056 0.000 1.173 51 H CB 0.935 30.572 29.762 -0.208 0.000 1.420 51 H HN -0.110 nan 8.280 nan 0.000 0.551 52 T N -0.148 114.555 114.554 0.249 0.000 2.906 52 T HA 0.202 4.552 4.350 -0.000 0.000 0.302 52 T C 0.433 175.352 174.700 0.365 0.000 1.002 52 T CA -0.521 61.802 62.100 0.373 0.000 0.988 52 T CB 1.365 70.468 68.868 0.390 0.000 0.972 52 T HN 0.269 nan 8.240 nan 0.000 0.447 53 S N 0.873 116.750 115.700 0.296 0.000 2.559 53 S HA 0.664 5.134 4.470 -0.000 0.000 0.226 53 S C 0.475 175.172 174.600 0.162 0.000 1.000 53 S CA -0.316 57.993 58.200 0.182 0.000 0.948 53 S CB 0.478 63.713 63.200 0.059 0.000 0.870 53 S HN 0.910 nan 8.310 nan 0.000 0.497 54 A N 0.875 123.900 122.820 0.343 0.000 2.566 54 A HA 0.759 5.078 4.320 -0.000 0.000 0.297 54 A C -1.405 176.369 177.584 0.316 0.000 1.059 54 A CA -0.715 51.522 52.037 0.333 0.000 0.691 54 A CB 0.980 20.083 19.000 0.171 0.000 1.282 54 A HN 0.373 nan 8.150 nan 0.000 0.401 55 I N 1.234 121.968 120.570 0.274 0.000 2.498 55 I HA 0.468 4.638 4.170 -0.000 0.000 0.290 55 I C -0.240 175.890 176.117 0.022 0.000 1.032 55 I CA -0.583 60.765 61.300 0.079 0.000 1.073 55 I CB 2.363 40.350 38.000 -0.021 0.000 1.251 55 I HN 0.728 nan 8.210 nan 0.000 0.426 56 K N 5.301 125.656 120.400 -0.076 0.000 2.221 56 K HA 0.725 5.045 4.320 -0.000 0.000 0.258 56 K C -1.649 174.878 176.600 -0.122 0.000 0.944 56 K CA -0.521 55.707 56.287 -0.098 0.000 0.823 56 K CB 1.986 34.382 32.500 -0.174 0.000 1.113 56 K HN 0.392 nan 8.250 nan 0.000 0.431 57 V N 4.894 124.761 119.914 -0.077 0.000 2.409 57 V HA 0.478 4.598 4.120 -0.000 0.000 0.291 57 V C -0.571 175.487 176.094 -0.060 0.000 1.020 57 V CA -0.803 61.455 62.300 -0.071 0.000 0.848 57 V CB 1.407 33.203 31.823 -0.045 0.000 0.990 57 V HN 0.771 nan 8.190 nan 0.000 0.430 58 R N 3.062 123.521 120.500 -0.069 0.000 2.480 58 R HA 0.783 5.123 4.340 -0.000 0.000 0.306 58 R C 0.228 176.507 176.300 -0.036 0.000 0.958 58 R CA -0.149 55.921 56.100 -0.050 0.000 0.861 58 R CB 2.055 32.318 30.300 -0.063 0.000 1.171 58 R HN 1.108 nan 8.270 nan 0.000 0.445 59 G N 1.871 110.659 108.800 -0.020 0.000 2.479 59 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.686 59 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.686 59 G C -1.304 173.595 174.900 -0.002 0.000 1.295 59 G CA -0.998 44.095 45.100 -0.011 0.000 0.922 59 G HN 0.481 nan 8.290 nan 0.000 0.582 60 K N 0.360 120.764 120.400 0.006 0.000 2.316 60 K HA 0.620 4.939 4.320 -0.000 0.000 0.289 60 K C 0.273 176.892 176.600 0.031 0.000 1.070 60 K CA 0.394 56.692 56.287 0.019 0.000 0.928 60 K CB 0.286 32.798 32.500 0.021 0.000 1.039 60 K HN 1.426 nan 8.250 nan 0.000 0.480 61 A N 4.174 127.019 122.820 0.042 0.000 2.587 61 A HA 0.352 4.672 4.320 -0.000 0.000 0.293 61 A C -2.150 175.499 177.584 0.108 0.000 1.087 61 A CA -0.715 51.362 52.037 0.067 0.000 0.692 61 A CB 0.868 19.889 19.000 0.035 0.000 1.291 61 A HN 0.707 nan 8.150 nan 0.000 0.407 62 Y N 1.194 121.493 120.300 -0.003 0.000 2.353 62 Y HA 0.687 5.237 4.550 -0.000 0.000 0.340 62 Y C -0.626 175.275 175.900 0.000 0.000 0.972 62 Y CA -0.421 57.679 58.100 0.000 0.000 1.157 62 Y CB 0.810 39.271 38.460 0.002 0.000 1.157 62 Y HN 0.514 nan 8.280 nan 0.000 0.495 63 I N 5.713 126.125 120.570 -0.264 0.000 2.509 63 I HA 0.378 4.548 4.170 -0.000 0.000 0.293 63 I C -0.965 175.022 176.117 -0.217 0.000 1.020 63 I CA -0.789 60.422 61.300 -0.149 0.000 1.088 63 I CB 2.065 40.002 38.000 -0.104 0.000 1.267 63 I HN 0.477 nan 8.210 nan 0.000 0.430 64 Q N 4.146 123.884 119.800 -0.103 0.000 2.333 64 Q HA 0.613 4.953 4.340 -0.000 0.000 0.267 64 Q C -0.541 175.381 176.000 -0.130 0.000 1.012 64 Q CA -0.763 54.979 55.803 -0.102 0.000 0.824 64 Q CB 2.702 31.426 28.738 -0.022 0.000 1.290 64 Q HN 0.785 nan 8.270 nan 0.000 0.449 65 T N -2.439 112.019 114.554 -0.159 0.000 2.742 65 T HA 0.364 4.714 4.350 -0.000 0.000 0.282 65 T C 0.658 175.191 174.700 -0.278 0.000 1.025 65 T CA -0.909 61.041 62.100 -0.250 0.000 1.020 65 T CB 1.327 70.073 68.868 -0.202 0.000 1.317 65 T HN 0.666 nan 8.240 nan 0.000 0.538 66 R N -0.465 119.796 120.500 -0.399 0.000 2.211 66 R HA -0.136 4.204 4.340 -0.000 0.000 0.240 66 R C 1.230 177.389 176.300 -0.235 0.000 1.144 66 R CA 1.491 57.383 56.100 -0.347 0.000 0.992 66 R CB -0.394 29.660 30.300 -0.410 0.000 0.869 66 R HN 0.668 nan 8.270 nan 0.000 0.462 67 H N -1.312 117.719 119.070 -0.066 0.000 2.539 67 H HA 0.306 4.861 4.556 -0.000 0.000 0.269 67 H C 1.064 176.362 175.328 -0.050 0.000 0.980 67 H CA 0.804 56.824 56.048 -0.048 0.000 1.152 67 H CB 0.778 30.518 29.762 -0.038 0.000 1.407 67 H HN 0.464 nan 8.280 nan 0.000 0.564 68 G N 0.001 108.809 108.800 0.014 0.000 2.342 68 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.220 68 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.220 68 G C -1.238 173.625 174.900 -0.062 0.000 1.243 68 G CA -0.388 44.703 45.100 -0.014 0.000 1.083 68 G HN 0.114 nan 8.290 nan 0.000 0.500 69 V N 0.548 120.408 119.914 -0.089 0.000 2.539 69 V HA 0.789 4.909 4.120 -0.000 0.000 0.292 69 V C 0.430 176.413 176.094 -0.185 0.000 1.045 69 V CA -0.084 62.094 62.300 -0.203 0.000 0.945 69 V CB 1.370 33.037 31.823 -0.260 0.000 0.993 69 V HN 0.936 nan 8.190 nan 0.000 0.464 70 I N 2.435 122.861 120.570 -0.239 0.000 2.994 70 I HA 0.537 4.707 4.170 -0.000 0.000 0.306 70 I C -0.901 175.093 176.117 -0.204 0.000 1.195 70 I CA -0.216 60.988 61.300 -0.161 0.000 1.001 70 I CB 2.589 40.540 38.000 -0.083 0.000 1.244 70 I HN 0.677 nan 8.210 nan 0.000 0.437 71 E N 3.582 123.711 120.200 -0.119 0.000 2.210 71 E HA 0.424 4.774 4.350 -0.000 0.000 0.266 71 E C -1.169 175.413 176.600 -0.030 0.000 0.883 71 E CA -0.761 55.595 56.400 -0.073 0.000 0.761 71 E CB 1.867 31.557 29.700 -0.016 0.000 1.156 71 E HN 0.595 nan 8.360 nan 0.000 0.412 72 S N 2.676 118.366 115.700 -0.017 0.000 2.586 72 S HA 0.331 4.801 4.470 -0.000 0.000 0.274 72 S C -0.126 174.478 174.600 0.006 0.000 1.281 72 S CA -0.869 57.326 58.200 -0.007 0.000 1.035 72 S CB 1.379 64.573 63.200 -0.011 0.000 0.962 72 S HN 0.384 nan 8.310 nan 0.000 0.512 73 E N 1.135 121.337 120.200 0.004 0.000 2.199 73 E HA 0.493 4.843 4.350 -0.000 0.000 0.269 73 E C 0.459 177.062 176.600 0.005 0.000 0.899 73 E CA -0.978 55.427 56.400 0.009 0.000 0.772 73 E CB 1.944 31.649 29.700 0.009 0.000 1.155 73 E HN 0.736 nan 8.360 nan 0.000 0.408 74 G N 2.198 111.002 108.800 0.006 0.000 2.928 74 G HA2 0.325 4.285 3.960 -0.000 0.000 0.163 74 G HA3 0.325 4.285 3.960 -0.000 0.000 0.163 74 G C -0.206 174.696 174.900 0.004 0.000 1.573 74 G CA -0.008 45.094 45.100 0.003 0.000 1.084 74 G HN 0.252 nan 8.290 nan 0.000 0.569 75 K N 0.000 120.402 120.400 0.004 0.000 0.000 75 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 75 K CA 0.000 56.290 56.287 0.004 0.000 0.000 75 K CB 0.000 32.502 32.500 0.004 0.000 0.000 75 K HN 0.000 nan 8.250 nan 0.000 0.000