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 3h34_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADVILFPSKN GAVTFTHKRH SEFVRECRSC HEKTPGKIRN FGKDYAHKTX DATA SEQUENCE CKGCHEVRGA GPTKCKLCHT G 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 1 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.645 177.584 0.102 0.000 0.000 1 A CA 0.000 52.052 52.037 0.025 0.000 0.000 1 A CB 0.000 18.979 19.000 -0.036 0.000 0.000 2 D N -0.379 120.056 120.400 0.058 0.000 2.178 2 D HA 0.106 4.760 4.640 0.022 0.000 0.202 2 D C 0.504 176.796 176.300 -0.013 0.000 0.974 2 D CA 1.934 55.957 54.000 0.039 0.000 0.841 2 D CB 0.156 40.955 40.800 -0.001 0.000 0.953 2 D HN 0.328 nan 8.370 nan 0.000 0.478 3 V N 1.475 121.364 119.914 -0.042 0.000 2.483 3 V HA 0.356 4.489 4.120 0.022 0.000 0.297 3 V C -0.160 175.861 176.094 -0.121 0.000 1.027 3 V CA -0.681 61.569 62.300 -0.085 0.000 0.855 3 V CB 2.234 34.023 31.823 -0.056 0.000 0.995 3 V HN -0.107 nan 8.190 nan 0.000 0.424 4 I N 5.564 126.025 120.570 -0.183 0.000 2.433 4 I HA 0.486 4.669 4.170 0.022 0.000 0.292 4 I C -0.640 175.200 176.117 -0.461 0.000 1.001 4 I CA -0.574 60.525 61.300 -0.336 0.000 1.119 4 I CB 1.913 39.650 38.000 -0.440 0.000 1.289 4 I HN 0.333 nan 8.210 nan 0.000 0.438 5 L N 5.873 126.845 121.223 -0.419 0.000 2.282 5 L HA 0.462 4.816 4.340 0.022 0.000 0.288 5 L C -1.145 175.515 176.870 -0.349 0.000 1.033 5 L CA -0.465 54.200 54.840 -0.291 0.000 0.807 5 L CB 0.903 42.895 42.059 -0.112 0.000 1.209 5 L HN 0.397 nan 8.230 nan 0.000 0.423 6 F N 3.418 123.417 119.950 0.081 0.000 2.325 6 F HA 0.435 4.967 4.527 0.009 0.000 0.369 6 F C -2.020 173.843 175.800 0.105 0.000 1.095 6 F CA -2.777 55.283 58.000 0.100 0.000 1.082 6 F CB 0.808 39.904 39.000 0.159 0.000 1.289 6 F HN 0.224 nan 8.300 nan 0.000 0.462 7 P HA 0.189 nan 4.420 nan 0.000 0.269 7 P C -0.466 176.951 177.300 0.195 0.000 1.209 7 P CA -0.030 63.177 63.100 0.178 0.000 0.776 7 P CB 1.129 32.904 31.700 0.126 0.000 0.876 8 S N 0.950 116.752 115.700 0.169 0.000 2.537 8 S HA 0.237 4.720 4.470 0.022 0.000 0.271 8 S C 0.446 175.104 174.600 0.097 0.000 1.148 8 S CA -0.775 57.519 58.200 0.158 0.000 0.868 8 S CB 1.004 64.370 63.200 0.276 0.000 1.115 8 S HN 0.258 nan 8.310 nan 0.000 0.461 9 K N 1.998 122.426 120.400 0.047 0.000 2.442 9 K HA 0.039 4.372 4.320 0.022 0.000 0.198 9 K C 1.163 177.750 176.600 -0.021 0.000 1.042 9 K CA 0.575 56.870 56.287 0.013 0.000 0.958 9 K CB -0.077 32.421 32.500 -0.003 0.000 0.766 9 K HN 0.540 nan 8.250 nan 0.000 0.474 10 N N 0.099 118.761 118.700 -0.063 0.000 2.214 10 N HA 0.030 4.783 4.740 0.022 0.000 0.214 10 N C -0.661 174.789 175.510 -0.099 0.000 1.132 10 N CA 0.101 53.034 53.050 -0.194 0.000 0.856 10 N CB 0.751 38.927 38.487 -0.517 0.000 1.020 10 N HN 0.170 nan 8.380 nan 0.000 0.509 11 G N 0.469 109.321 108.800 0.087 0.000 3.055 11 G HA2 0.086 4.059 3.960 0.022 0.000 0.685 11 G HA3 0.086 4.059 3.960 0.022 0.000 0.685 11 G C -0.567 174.509 174.900 0.293 0.000 1.212 11 G CA -0.451 44.756 45.100 0.178 0.000 0.822 11 G HN 0.332 nan 8.290 nan 0.000 0.610 12 A N 0.882 123.819 122.820 0.194 0.000 2.531 12 A HA 0.599 4.932 4.320 0.022 0.000 0.236 12 A C 0.736 178.430 177.584 0.183 0.000 1.062 12 A CA 0.520 52.669 52.037 0.188 0.000 0.760 12 A CB 0.659 19.735 19.000 0.127 0.000 0.995 12 A HN 1.901 nan 8.150 nan 0.000 0.501 13 V N 2.499 122.535 119.914 0.203 0.000 2.417 13 V HA 0.383 4.516 4.120 0.022 0.000 0.291 13 V C 0.282 176.498 176.094 0.203 0.000 1.024 13 V CA -0.362 62.046 62.300 0.180 0.000 0.861 13 V CB 1.726 33.666 31.823 0.195 0.000 0.985 13 V HN 0.918 nan 8.190 nan 0.000 0.436 14 T N 6.133 120.784 114.554 0.161 0.000 2.743 14 T HA 0.426 4.789 4.350 0.022 0.000 0.292 14 T C -0.699 174.138 174.700 0.228 0.000 0.972 14 T CA -0.006 62.169 62.100 0.126 0.000 0.967 14 T CB 0.187 69.105 68.868 0.083 0.000 0.926 14 T HN 0.423 nan 8.240 nan 0.000 0.459 15 F N 4.511 124.460 119.950 -0.001 0.000 2.361 15 F HA 0.364 4.904 4.527 0.023 0.000 0.364 15 F C 0.835 176.670 175.800 0.058 0.000 1.117 15 F CA -1.627 56.405 58.000 0.054 0.000 1.071 15 F CB 0.907 39.979 39.000 0.121 0.000 1.188 15 F HN 0.480 nan 8.300 nan 0.000 0.464 16 T N 2.899 117.322 114.554 -0.218 0.000 4.104 16 T HA 0.062 4.426 4.350 0.022 0.000 0.285 16 T C 1.535 175.929 174.700 -0.510 0.000 1.346 16 T CA -0.058 61.916 62.100 -0.210 0.000 1.158 16 T CB -0.785 68.120 68.868 0.062 0.000 1.290 16 T HN 0.848 nan 8.240 nan 0.000 0.975 17 H N 2.105 120.559 119.070 -1.027 0.000 2.265 17 H HA -0.202 4.371 4.556 0.027 0.000 0.295 17 H C 2.159 177.338 175.328 -0.248 0.000 1.084 17 H CA 2.079 57.596 56.048 -0.885 0.000 1.261 17 H CB 0.145 29.652 29.762 -0.424 0.000 1.360 17 H HN 0.468 nan 8.280 nan 0.000 0.487 18 K N 1.042 121.310 120.400 -0.221 0.000 2.026 18 K HA -0.136 4.197 4.320 0.022 0.000 0.208 18 K C 2.558 179.121 176.600 -0.062 0.000 1.048 18 K CA 1.593 57.774 56.287 -0.177 0.000 0.929 18 K CB -0.430 32.018 32.500 -0.087 0.000 0.713 18 K HN 0.201 nan 8.250 nan 0.000 0.439 19 R N -0.806 119.694 120.500 -0.001 0.000 2.105 19 R HA -0.183 4.170 4.340 0.022 0.000 0.239 19 R C 1.880 178.294 176.300 0.190 0.000 1.135 19 R CA 1.910 58.061 56.100 0.086 0.000 0.967 19 R CB -0.417 29.944 30.300 0.102 0.000 0.861 19 R HN 0.383 nan 8.270 nan 0.000 0.442 20 H N -0.744 118.373 119.070 0.077 0.000 2.457 20 H HA 0.003 4.574 4.556 0.025 0.000 0.297 20 H C 1.915 177.368 175.328 0.208 0.000 1.092 20 H CA 1.722 57.897 56.048 0.212 0.000 1.309 20 H CB 0.111 29.990 29.762 0.195 0.000 1.382 20 H HN 0.140 nan 8.280 nan 0.000 0.535 21 S N -0.051 115.746 115.700 0.162 0.000 2.555 21 S HA -0.081 4.403 4.470 0.022 0.000 0.230 21 S C 1.523 176.140 174.600 0.029 0.000 0.978 21 S CA 0.563 58.813 58.200 0.083 0.000 0.934 21 S CB -0.006 63.191 63.200 -0.005 0.000 0.766 21 S HN 0.567 nan 8.310 nan 0.000 0.533 22 E N -0.497 119.699 120.200 -0.007 0.000 2.371 22 E HA 0.040 4.403 4.350 0.022 0.000 0.194 22 E C 0.568 176.907 176.600 -0.436 0.000 1.012 22 E CA 0.661 56.916 56.400 -0.241 0.000 0.860 22 E CB 0.078 29.558 29.700 -0.367 0.000 0.811 22 E HN 0.554 nan 8.360 nan 0.000 0.502 23 F N -0.350 119.591 119.950 -0.014 0.000 2.680 23 F HA 0.128 4.669 4.527 0.022 0.000 0.290 23 F C 0.596 176.418 175.800 0.037 0.000 1.114 23 F CA -0.142 57.853 58.000 -0.007 0.000 1.333 23 F CB 0.997 39.965 39.000 -0.053 0.000 1.091 23 F HN -0.274 nan 8.300 nan 0.000 0.606 24 V N 1.231 121.287 119.914 0.236 0.000 2.357 24 V HA 0.301 4.434 4.120 0.022 0.000 0.284 24 V C 0.944 177.113 176.094 0.125 0.000 1.018 24 V CA -0.674 61.740 62.300 0.192 0.000 0.841 24 V CB 1.445 33.415 31.823 0.245 0.000 0.991 24 V HN 0.004 nan 8.190 nan 0.000 0.437 25 R N 3.659 124.215 120.500 0.094 0.000 2.081 25 R HA -0.047 4.306 4.340 0.022 0.000 0.235 25 R C 0.681 177.024 176.300 0.070 0.000 1.131 25 R CA 1.648 57.787 56.100 0.064 0.000 0.960 25 R CB 0.153 30.483 30.300 0.051 0.000 0.856 25 R HN 0.780 nan 8.270 nan 0.000 0.436 26 E N -1.336 118.919 120.200 0.090 0.000 2.183 26 E HA 0.158 4.521 4.350 0.022 0.000 0.271 26 E C 0.537 177.220 176.600 0.138 0.000 0.919 26 E CA -0.493 55.965 56.400 0.097 0.000 0.781 26 E CB 1.609 31.361 29.700 0.086 0.000 1.140 26 E HN 0.184 nan 8.360 nan 0.000 0.402 27 C N 1.610 120.998 119.300 0.148 0.000 2.425 27 C HA -0.083 4.390 4.460 0.022 0.000 0.277 27 C C 2.360 177.515 174.990 0.274 0.000 1.280 27 C CA 0.299 59.460 59.018 0.239 0.000 1.744 27 C CB -0.722 27.126 27.740 0.180 0.000 1.989 27 C HN 0.769 nan 8.230 nan 0.000 0.491 28 R N 1.839 122.449 120.500 0.184 0.000 2.249 28 R HA -0.073 4.280 4.340 0.022 0.000 0.230 28 R C 2.014 178.401 176.300 0.146 0.000 1.121 28 R CA 1.182 57.381 56.100 0.164 0.000 0.997 28 R CB -0.619 29.747 30.300 0.110 0.000 0.867 28 R HN 0.476 nan 8.270 nan 0.000 0.465 29 S N -1.565 114.218 115.700 0.138 0.000 2.474 29 S HA -0.094 4.389 4.470 0.022 0.000 0.235 29 S C 1.309 175.970 174.600 0.103 0.000 0.997 29 S CA 1.140 59.405 58.200 0.109 0.000 0.949 29 S CB -0.021 63.246 63.200 0.112 0.000 0.766 29 S HN 0.518 nan 8.310 nan 0.000 0.517 30 C N -0.790 118.584 119.300 0.124 0.000 3.637 30 C HA 0.362 4.835 4.460 0.022 0.000 0.439 30 C C 0.759 175.753 174.990 0.007 0.000 1.443 30 C CA -0.619 58.445 59.018 0.076 0.000 2.037 30 C CB -0.353 27.405 27.740 0.030 0.000 2.957 30 C HN 0.491 nan 8.230 nan 0.000 0.669 31 H N 1.238 120.413 119.070 0.176 0.000 2.615 31 H HA 0.420 4.988 4.556 0.020 0.000 0.346 31 H C -0.189 175.198 175.328 0.098 0.000 1.200 31 H CA -0.013 56.111 56.048 0.128 0.000 1.264 31 H CB 0.859 30.688 29.762 0.112 0.000 1.699 31 H HN 0.224 nan 8.280 nan 0.000 0.567 32 E N 0.710 121.050 120.200 0.234 0.000 2.385 32 E HA 0.065 4.428 4.350 0.022 0.000 0.254 32 E C 1.242 177.913 176.600 0.118 0.000 1.228 32 E CA -0.458 56.024 56.400 0.135 0.000 0.956 32 E CB 0.929 30.686 29.700 0.094 0.000 1.116 32 E HN 0.490 nan 8.360 nan 0.000 0.507 33 K N 0.035 120.481 120.400 0.076 0.000 2.077 33 K HA -0.111 4.222 4.320 0.022 0.000 0.213 33 K C 0.559 177.184 176.600 0.041 0.000 1.051 33 K CA 1.400 57.720 56.287 0.056 0.000 0.929 33 K CB -0.220 32.303 32.500 0.038 0.000 0.715 33 K HN 0.312 nan 8.250 nan 0.000 0.451 34 T N 2.808 117.380 114.554 0.029 0.000 2.749 34 T HA 0.263 4.626 4.350 0.022 0.000 0.287 34 T C -2.516 172.156 174.700 -0.045 0.000 0.970 34 T CA -1.537 60.560 62.100 -0.005 0.000 0.980 34 T CB 1.647 70.511 68.868 -0.006 0.000 0.924 34 T HN -0.099 nan 8.240 nan 0.000 0.456 35 P HA 0.499 nan 4.420 nan 0.000 0.268 35 P C 0.292 177.406 177.300 -0.310 0.000 1.204 35 P CA 0.347 63.169 63.100 -0.464 0.000 0.768 35 P CB 0.728 32.163 31.700 -0.442 0.000 0.842 36 G N 1.428 110.061 108.800 -0.279 0.000 2.336 36 G HA2 0.128 4.102 3.960 0.022 0.000 0.286 36 G HA3 0.128 4.102 3.960 0.022 0.000 0.286 36 G C -1.434 173.507 174.900 0.068 0.000 1.269 36 G CA -0.924 44.142 45.100 -0.057 0.000 0.873 36 G HN 0.337 nan 8.290 nan 0.000 0.494 37 K N -0.076 120.333 120.400 0.016 0.000 2.485 37 K HA 0.270 4.603 4.320 0.022 0.000 0.277 37 K C -0.190 176.406 176.600 -0.007 0.000 0.990 37 K CA 0.438 56.718 56.287 -0.012 0.000 0.994 37 K CB 0.769 33.252 32.500 -0.028 0.000 0.906 37 K HN 0.294 nan 8.250 nan 0.000 0.488 38 I N 4.292 124.819 120.570 -0.072 0.000 2.297 38 I HA 0.112 4.295 4.170 0.022 0.000 0.291 38 I C 1.316 177.386 176.117 -0.079 0.000 1.033 38 I CA -0.410 60.828 61.300 -0.104 0.000 1.253 38 I CB 1.102 38.932 38.000 -0.283 0.000 1.396 38 I HN 0.563 nan 8.210 nan 0.000 0.476 39 R N 3.508 123.979 120.500 -0.048 0.000 2.113 39 R HA -0.208 4.145 4.340 0.022 0.000 0.244 39 R C 1.072 177.351 176.300 -0.035 0.000 1.142 39 R CA 1.877 57.959 56.100 -0.029 0.000 0.953 39 R CB -0.385 29.905 30.300 -0.018 0.000 0.860 39 R HN 0.717 nan 8.270 nan 0.000 0.438 40 N N 0.194 118.855 118.700 -0.065 0.000 2.327 40 N HA -0.042 4.711 4.740 0.022 0.000 0.231 40 N C -0.430 175.003 175.510 -0.127 0.000 1.130 40 N CA -0.310 52.699 53.050 -0.069 0.000 0.845 40 N CB -0.287 38.175 38.487 -0.041 0.000 1.073 40 N HN 0.035 nan 8.380 nan 0.000 0.496 41 F N 1.324 121.085 119.950 -0.316 0.000 2.572 41 F HA 0.477 5.002 4.527 -0.002 0.000 0.370 41 F C 1.053 176.721 175.800 -0.220 0.000 1.103 41 F CA 1.052 58.806 58.000 -0.410 0.000 1.286 41 F CB 0.246 38.984 39.000 -0.437 0.000 1.105 41 F HN 0.342 nan 8.300 nan 0.000 0.583 42 G N 5.037 113.287 108.800 -0.916 0.000 2.336 42 G HA2 0.026 3.999 3.960 0.022 0.000 0.286 42 G HA3 0.026 3.999 3.960 0.022 0.000 0.286 42 G C -0.158 174.365 174.900 -0.627 0.000 1.269 42 G CA -0.258 44.488 45.100 -0.591 0.000 0.873 42 G HN 0.749 nan 8.290 nan 0.000 0.494 43 K N -0.323 119.805 120.400 -0.454 0.000 2.001 43 K HA -0.167 4.166 4.320 0.022 0.000 0.214 43 K C 1.813 178.055 176.600 -0.597 0.000 1.050 43 K CA 2.491 58.426 56.287 -0.586 0.000 0.934 43 K CB -0.326 31.922 32.500 -0.422 0.000 0.718 43 K HN 0.433 nan 8.250 nan 0.000 0.443 44 D N -0.410 119.786 120.400 -0.340 0.000 2.092 44 D HA -0.208 4.445 4.640 0.022 0.000 0.193 44 D C 1.879 178.054 176.300 -0.209 0.000 0.994 44 D CA 1.348 55.217 54.000 -0.217 0.000 0.828 44 D CB -0.529 40.195 40.800 -0.126 0.000 0.963 44 D HN 0.358 nan 8.370 nan 0.000 0.450 45 Y N 1.760 121.859 120.300 -0.335 0.000 2.145 45 Y HA -0.185 4.380 4.550 0.026 0.000 0.286 45 Y C 2.307 177.990 175.900 -0.361 0.000 1.145 45 Y CA 1.938 59.849 58.100 -0.315 0.000 1.148 45 Y CB -0.316 37.935 38.460 -0.349 0.000 0.981 45 Y HN -0.054 nan 8.280 nan 0.000 0.507 46 A N -0.329 122.209 122.820 -0.470 0.000 1.898 46 A HA -0.195 4.138 4.320 0.022 0.000 0.216 46 A C 1.951 179.374 177.584 -0.268 0.000 1.181 46 A CA 1.872 53.623 52.037 -0.476 0.000 0.620 46 A CB -1.288 17.379 19.000 -0.555 0.000 0.819 46 A HN 0.773 nan 8.150 nan 0.000 0.442 47 H N -1.447 117.451 119.070 -0.288 0.000 2.457 47 H HA -0.073 4.501 4.556 0.029 0.000 0.294 47 H C 2.128 177.322 175.328 -0.224 0.000 1.064 47 H CA 1.237 57.161 56.048 -0.207 0.000 1.330 47 H CB 0.248 29.930 29.762 -0.133 0.000 1.395 47 H HN 0.463 nan 8.280 nan 0.000 0.541 48 K N 1.556 121.862 120.400 -0.156 0.000 2.067 48 K HA -0.051 4.282 4.320 0.022 0.000 0.203 48 K C 1.179 177.620 176.600 -0.266 0.000 1.048 48 K CA 1.173 57.345 56.287 -0.191 0.000 0.954 48 K CB -0.228 32.150 32.500 -0.202 0.000 0.737 48 K HN 0.228 nan 8.250 nan 0.000 0.444 52 K N 1.498 121.695 120.400 -0.338 0.000 2.057 52 K HA -0.040 4.293 4.320 0.022 0.000 0.207 52 K C 1.846 178.352 176.600 -0.158 0.000 1.049 52 K CA 2.060 58.218 56.287 -0.215 0.000 0.931 52 K CB -0.586 31.831 32.500 -0.139 0.000 0.714 52 K HN 0.564 nan 8.250 nan 0.000 0.440 53 G N 0.873 109.576 108.800 -0.162 0.000 2.446 53 G HA2 -0.349 3.624 3.960 0.022 0.000 0.217 53 G HA3 -0.349 3.624 3.960 0.022 0.000 0.217 53 G C 1.746 176.605 174.900 -0.068 0.000 1.168 53 G CA 1.044 46.082 45.100 -0.104 0.000 0.771 53 G HN 0.527 nan 8.290 nan 0.000 0.551 54 C N 0.277 119.519 119.300 -0.098 0.000 2.429 54 C HA -0.009 4.464 4.460 0.022 0.000 0.277 54 C C 2.581 177.631 174.990 0.100 0.000 1.262 54 C CA 1.403 60.418 59.018 -0.004 0.000 1.733 54 C CB -1.400 26.347 27.740 0.012 0.000 2.010 54 C HN 0.641 nan 8.230 nan 0.000 0.483 55 H N -0.461 118.611 119.070 0.003 0.000 2.387 55 H HA -0.166 4.404 4.556 0.023 0.000 0.299 55 H C 2.225 177.545 175.328 -0.013 0.000 1.099 55 H CA 1.666 57.711 56.048 -0.005 0.000 1.315 55 H CB -0.025 29.734 29.762 -0.004 0.000 1.380 55 H HN 0.493 nan 8.280 nan 0.000 0.513 56 E N 0.948 121.212 120.200 0.108 0.000 2.047 56 E HA -0.128 4.235 4.350 0.022 0.000 0.191 56 E C 2.341 178.962 176.600 0.034 0.000 0.987 56 E CA 0.962 57.390 56.400 0.047 0.000 0.799 56 E CB -0.449 29.259 29.700 0.013 0.000 0.752 56 E HN 0.234 nan 8.360 nan 0.000 0.449 57 V N 0.519 120.451 119.914 0.032 0.000 2.427 57 V HA -0.149 3.985 4.120 0.022 0.000 0.248 57 V C 1.973 178.088 176.094 0.034 0.000 1.051 57 V CA 1.982 64.297 62.300 0.026 0.000 1.048 57 V CB -0.235 31.600 31.823 0.021 0.000 0.666 57 V HN 0.239 nan 8.190 nan 0.000 0.456 58 R N -0.231 120.299 120.500 0.049 0.000 2.246 58 R HA 0.198 4.551 4.340 0.022 0.000 0.199 58 R C 1.703 178.019 176.300 0.027 0.000 0.984 58 R CA 0.719 56.847 56.100 0.046 0.000 1.015 58 R CB -0.087 30.251 30.300 0.063 0.000 0.930 58 R HN 0.649 nan 8.270 nan 0.000 0.475 59 G N 0.735 109.550 108.800 0.024 0.000 2.153 59 G HA2 -0.299 3.675 3.960 0.022 0.000 0.252 59 G HA3 -0.299 3.675 3.960 0.022 0.000 0.252 59 G C -0.059 174.827 174.900 -0.024 0.000 0.994 59 G CA 0.325 45.428 45.100 0.004 0.000 0.698 59 G HN 0.577 nan 8.290 nan 0.000 0.521 60 A N -0.960 121.833 122.820 -0.045 0.000 2.475 60 A HA 1.135 5.468 4.320 0.022 0.000 0.301 60 A C 0.775 178.203 177.584 -0.260 0.000 1.059 60 A CA 0.703 52.662 52.037 -0.130 0.000 0.710 60 A CB 1.636 20.555 19.000 -0.135 0.000 1.288 60 A HN 2.420 nan 8.150 nan 0.000 0.408 61 G N 1.212 109.776 108.800 -0.393 0.000 2.663 61 G HA2 0.113 4.086 3.960 0.022 0.000 0.686 61 G HA3 0.113 4.086 3.960 0.022 0.000 0.686 61 G C -2.999 171.602 174.900 -0.498 0.000 1.246 61 G CA -0.398 44.222 45.100 -0.800 0.000 0.795 61 G HN 0.890 nan 8.290 nan 0.000 0.627 62 P HA 0.275 nan 4.420 nan 0.000 0.276 62 P C 0.752 178.140 177.300 0.147 0.000 1.230 62 P CA 0.643 63.729 63.100 -0.022 0.000 0.776 62 P CB 1.321 33.035 31.700 0.023 0.000 0.888 63 T N -0.910 113.688 114.554 0.073 0.000 2.954 63 T HA 0.150 4.513 4.350 0.022 0.000 0.252 63 T C 0.598 175.309 174.700 0.019 0.000 0.983 63 T CA -0.076 62.060 62.100 0.059 0.000 0.941 63 T CB 0.037 68.927 68.868 0.036 0.000 1.141 63 T HN 0.218 nan 8.240 nan 0.000 0.500 64 K N 1.236 121.649 120.400 0.022 0.000 2.322 64 K HA 0.348 4.681 4.320 0.022 0.000 0.283 64 K C 0.946 177.570 176.600 0.041 0.000 1.042 64 K CA -0.444 55.853 56.287 0.018 0.000 0.958 64 K CB 0.706 33.216 32.500 0.016 0.000 0.984 64 K HN 0.162 nan 8.250 nan 0.000 0.473 65 C N 2.721 122.045 119.300 0.040 0.000 2.318 65 C HA -0.227 4.246 4.460 0.022 0.000 0.272 65 C C 2.210 177.298 174.990 0.164 0.000 1.156 65 C CA 1.477 60.557 59.018 0.103 0.000 1.783 65 C CB -0.926 26.843 27.740 0.047 0.000 2.023 65 C HN 0.904 nan 8.230 nan 0.000 0.437 66 K N 1.203 121.664 120.400 0.102 0.000 2.442 66 K HA 0.013 4.346 4.320 0.022 0.000 0.198 66 K C 1.408 178.063 176.600 0.092 0.000 1.042 66 K CA 1.207 57.557 56.287 0.105 0.000 0.958 66 K CB -0.377 32.161 32.500 0.063 0.000 0.766 66 K HN 0.511 nan 8.250 nan 0.000 0.474 67 L N 0.083 121.351 121.223 0.075 0.000 2.509 67 L HA 0.037 4.390 4.340 0.022 0.000 0.222 67 L C 2.191 179.100 176.870 0.065 0.000 1.123 67 L CA -0.057 54.817 54.840 0.056 0.000 0.856 67 L CB 0.040 42.120 42.059 0.034 0.000 0.985 67 L HN 0.424 nan 8.230 nan 0.000 0.456 68 C N -1.708 117.636 119.300 0.074 0.000 2.478 68 C HA 0.131 4.605 4.460 0.022 0.000 0.397 68 C C 1.534 176.511 174.990 -0.021 0.000 1.360 68 C CA -0.204 58.834 59.018 0.033 0.000 2.191 68 C CB 0.037 27.775 27.740 -0.004 0.000 2.654 68 C HN 0.341 nan 8.230 nan 0.000 0.548 69 H N 1.972 121.099 119.070 0.095 0.000 2.923 69 H HA 0.140 4.706 4.556 0.017 0.000 0.251 69 H C 1.315 176.688 175.328 0.075 0.000 1.741 69 H CA 0.882 56.986 56.048 0.093 0.000 1.387 69 H CB 0.266 30.074 29.762 0.077 0.000 1.740 69 H HN 0.677 nan 8.280 nan 0.000 0.544 70 T N -1.204 113.436 114.554 0.144 0.000 3.057 70 T HA 0.087 4.450 4.350 0.022 0.000 0.254 70 T C 1.423 176.180 174.700 0.097 0.000 1.094 70 T CA 0.027 62.190 62.100 0.106 0.000 1.088 70 T CB 0.432 69.349 68.868 0.081 0.000 0.934 70 T HN 0.390 nan 8.240 nan 0.000 0.497 71 G N 0.000 108.867 108.800 0.112 0.000 0.000 71 G HA2 0.000 3.973 3.960 0.022 0.000 0.000 71 G HA3 0.000 3.973 3.960 0.022 0.000 0.000 71 G CA 0.000 45.156 45.100 0.093 0.000 0.000 71 G HN 0.000 nan 8.290 nan 0.000 0.000