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 3cjk_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKHEFSVDMT CGGCAEAVSR VLNKLGGVKY DIDLPNKKVC IESEHSMDTL DATA SEQUENCE LATLKKTGKT VSYLGLEI 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.368 177.300 0.113 0.000 1.155 2 P CA 0.000 63.128 63.100 0.046 0.000 0.800 2 P CB 0.000 31.651 31.700 -0.081 0.000 0.726 3 K N 0.944 121.372 120.400 0.046 0.000 2.521 3 K HA 0.489 4.805 4.320 -0.007 0.000 0.248 3 K C -1.314 175.351 176.600 0.107 0.000 0.978 3 K CA -0.539 55.822 56.287 0.124 0.000 0.947 3 K CB 0.361 32.922 32.500 0.100 0.000 1.165 3 K HN 0.478 nan 8.250 nan 0.000 0.445 4 H N 1.578 120.774 119.070 0.210 0.000 2.552 4 H HA 0.150 4.702 4.556 -0.006 0.000 0.311 4 H C -0.920 174.568 175.328 0.267 0.000 1.071 4 H CA -0.281 55.941 56.048 0.291 0.000 1.307 4 H CB 1.553 31.530 29.762 0.358 0.000 1.416 4 H HN 0.639 nan 8.280 nan 0.000 0.464 5 E N 3.192 123.501 120.200 0.183 0.000 2.227 5 E HA 0.306 4.652 4.350 -0.007 0.000 0.282 5 E C -1.290 175.251 176.600 -0.098 0.000 1.015 5 E CA -0.292 56.166 56.400 0.096 0.000 0.823 5 E CB 0.414 30.100 29.700 -0.024 0.000 1.081 5 E HN 0.360 nan 8.360 nan 0.000 0.396 6 F N 1.721 121.769 119.950 0.163 0.000 2.561 6 F HA 0.401 4.924 4.527 -0.006 0.000 0.321 6 F C 0.348 176.187 175.800 0.064 0.000 1.065 6 F CA -1.139 56.939 58.000 0.130 0.000 0.934 6 F CB 2.063 41.143 39.000 0.133 0.000 1.215 6 F HN 0.294 nan 8.300 nan 0.000 0.471 7 S N 1.606 117.453 115.700 0.244 0.000 2.457 7 S HA 0.728 5.194 4.470 -0.007 0.000 0.289 7 S C -1.152 173.536 174.600 0.146 0.000 1.163 7 S CA -0.431 57.857 58.200 0.147 0.000 1.078 7 S CB 0.467 63.720 63.200 0.088 0.000 0.987 7 S HN 0.413 nan 8.310 nan 0.000 0.482 8 V N 4.478 124.448 119.914 0.093 0.000 2.577 8 V HA 0.318 4.433 4.120 -0.007 0.000 0.303 8 V C -0.349 175.764 176.094 0.032 0.000 1.042 8 V CA -1.031 61.300 62.300 0.052 0.000 0.872 8 V CB 1.846 33.681 31.823 0.019 0.000 0.998 8 V HN 0.891 nan 8.190 nan 0.000 0.423 9 D N 4.816 125.229 120.400 0.023 0.000 2.540 9 D HA 0.154 4.790 4.640 -0.007 0.000 0.237 9 D C -0.025 176.279 176.300 0.006 0.000 1.181 9 D CA 0.403 54.411 54.000 0.015 0.000 1.119 9 D CB -0.072 40.735 40.800 0.012 0.000 1.119 9 D HN 0.444 nan 8.370 nan 0.000 0.498 10 M N 1.821 121.425 119.600 0.008 0.000 2.088 10 M HA 0.181 4.656 4.480 -0.007 0.000 0.346 10 M C 1.283 177.586 176.300 0.005 0.000 1.111 10 M CA -0.467 54.834 55.300 0.002 0.000 1.017 10 M CB 1.816 34.418 32.600 0.002 0.000 1.568 10 M HN -0.017 nan 8.290 nan 0.000 0.445 11 T N 0.927 115.482 114.554 0.002 0.000 2.976 11 T HA 0.057 4.403 4.350 -0.007 0.000 0.257 11 T C 0.583 175.285 174.700 0.003 0.000 1.051 11 T CA 0.397 62.499 62.100 0.003 0.000 1.141 11 T CB -0.017 68.851 68.868 0.001 0.000 0.881 11 T HN 0.888 nan 8.240 nan 0.000 0.461 12 C N -1.188 118.114 119.300 0.002 0.000 3.340 12 C HA 0.875 5.330 4.460 -0.007 0.000 0.333 12 C C 2.134 177.126 174.990 0.003 0.000 1.464 12 C CA -0.575 58.445 59.018 0.003 0.000 1.337 12 C CB 1.058 28.799 27.740 0.001 0.000 1.740 12 C HN 0.322 nan 8.230 nan 0.000 0.450 13 G N 0.356 109.159 108.800 0.005 0.000 2.422 13 G HA2 0.223 4.179 3.960 -0.007 0.000 0.218 13 G HA3 0.223 4.179 3.960 -0.007 0.000 0.218 13 G C 1.378 176.280 174.900 0.002 0.000 1.140 13 G CA 1.303 46.407 45.100 0.006 0.000 0.775 13 G HN 1.459 nan 8.290 nan 0.000 0.545 14 G N 0.033 108.833 108.800 -0.001 0.000 2.421 14 G HA2 -0.285 3.671 3.960 -0.007 0.000 0.216 14 G HA3 -0.285 3.671 3.960 -0.007 0.000 0.216 14 G C 1.957 176.851 174.900 -0.011 0.000 1.171 14 G CA 1.317 46.414 45.100 -0.005 0.000 0.775 14 G HN 0.477 nan 8.290 nan 0.000 0.543 15 C N 0.919 120.212 119.300 -0.012 0.000 2.446 15 C HA 0.251 4.706 4.460 -0.007 0.000 0.277 15 C C 3.450 178.424 174.990 -0.026 0.000 1.275 15 C CA 1.489 60.495 59.018 -0.019 0.000 1.727 15 C CB -1.061 26.670 27.740 -0.014 0.000 2.010 15 C HN 0.535 nan 8.230 nan 0.000 0.486 16 A N 0.060 122.871 122.820 -0.015 0.000 1.940 16 A HA -0.202 4.114 4.320 -0.007 0.000 0.219 16 A C 2.035 179.604 177.584 -0.025 0.000 1.176 16 A CA 2.231 54.259 52.037 -0.015 0.000 0.631 16 A CB -0.770 18.234 19.000 0.007 0.000 0.814 16 A HN 0.696 nan 8.150 nan 0.000 0.446 17 E N 0.329 120.521 120.200 -0.014 0.000 2.106 17 E HA -0.020 4.326 4.350 -0.007 0.000 0.192 17 E C 1.965 178.542 176.600 -0.039 0.000 0.984 17 E CA 1.455 57.848 56.400 -0.013 0.000 0.806 17 E CB -0.494 29.206 29.700 -0.000 0.000 0.750 17 E HN 0.457 nan 8.360 nan 0.000 0.458 18 A N 0.118 122.911 122.820 -0.045 0.000 1.877 18 A HA -0.152 4.164 4.320 -0.007 0.000 0.216 18 A C 2.497 180.022 177.584 -0.098 0.000 1.186 18 A CA 1.740 53.742 52.037 -0.059 0.000 0.620 18 A CB -0.857 18.113 19.000 -0.048 0.000 0.822 18 A HN 0.196 nan 8.150 nan 0.000 0.443 19 V N -0.445 119.401 119.914 -0.114 0.000 2.343 19 V HA -0.230 3.886 4.120 -0.007 0.000 0.247 19 V C 2.775 178.695 176.094 -0.291 0.000 1.051 19 V CA 2.267 64.459 62.300 -0.181 0.000 1.036 19 V CB -0.882 30.844 31.823 -0.161 0.000 0.654 19 V HN 0.654 nan 8.190 nan 0.000 0.451 20 S N -0.239 115.304 115.700 -0.261 0.000 2.365 20 S HA -0.240 4.226 4.470 -0.007 0.000 0.225 20 S C 2.180 176.644 174.600 -0.227 0.000 1.039 20 S CA 1.767 59.768 58.200 -0.331 0.000 1.033 20 S CB -0.202 62.979 63.200 -0.031 0.000 0.887 20 S HN 0.589 nan 8.310 nan 0.000 0.447 21 R N 0.656 121.083 120.500 -0.121 0.000 2.073 21 R HA -0.022 4.314 4.340 -0.007 0.000 0.229 21 R C 2.471 178.712 176.300 -0.098 0.000 1.120 21 R CA 1.554 57.611 56.100 -0.072 0.000 0.967 21 R CB -1.223 29.049 30.300 -0.047 0.000 0.862 21 R HN 0.598 nan 8.270 nan 0.000 0.436 22 V N -0.272 119.562 119.914 -0.133 0.000 2.407 22 V HA -0.175 3.941 4.120 -0.007 0.000 0.248 22 V C 2.188 178.184 176.094 -0.164 0.000 1.055 22 V CA 1.530 63.748 62.300 -0.137 0.000 1.049 22 V CB -0.714 31.026 31.823 -0.139 0.000 0.662 22 V HN 0.143 nan 8.190 nan 0.000 0.455 23 L N 0.213 121.296 121.223 -0.234 0.000 2.027 23 L HA -0.088 4.248 4.340 -0.007 0.000 0.206 23 L C 2.904 179.725 176.870 -0.082 0.000 1.074 23 L CA 1.921 56.625 54.840 -0.228 0.000 0.745 23 L CB -0.986 40.809 42.059 -0.441 0.000 0.898 23 L HN 0.372 nan 8.230 nan 0.000 0.433 24 N N 0.273 118.951 118.700 -0.036 0.000 2.037 24 N HA -0.245 4.490 4.740 -0.007 0.000 0.196 24 N C 1.903 177.418 175.510 0.008 0.000 1.034 24 N CA 1.484 54.564 53.050 0.049 0.000 0.861 24 N CB -0.070 38.451 38.487 0.056 0.000 1.039 24 N HN 0.107 nan 8.380 nan 0.000 0.427 25 K N 1.576 121.959 120.400 -0.029 0.000 2.009 25 K HA -0.118 4.198 4.320 -0.007 0.000 0.210 25 K C 2.073 178.649 176.600 -0.040 0.000 1.049 25 K CA 0.757 57.025 56.287 -0.032 0.000 0.929 25 K CB -1.076 31.395 32.500 -0.049 0.000 0.714 25 K HN 0.189 nan 8.250 nan 0.000 0.440 26 L N -0.284 120.892 121.223 -0.078 0.000 2.042 26 L HA -0.040 4.295 4.340 -0.007 0.000 0.210 26 L C 0.859 177.698 176.870 -0.051 0.000 1.076 26 L CA 2.117 56.885 54.840 -0.121 0.000 0.749 26 L CB -0.931 40.989 42.059 -0.231 0.000 0.893 26 L HN 0.480 nan 8.230 nan 0.000 0.432 27 G N -2.175 106.627 108.800 0.004 0.000 2.860 27 G HA2 0.177 4.133 3.960 -0.007 0.000 0.553 27 G HA3 0.177 4.133 3.960 -0.007 0.000 0.553 27 G C 0.712 175.713 174.900 0.167 0.000 1.439 27 G CA -0.367 44.779 45.100 0.076 0.000 0.879 27 G HN 1.578 nan 8.290 nan 0.000 0.545 28 G N -2.564 106.331 108.800 0.159 0.000 2.305 28 G HA2 0.261 4.216 3.960 -0.007 0.000 0.287 28 G HA3 0.261 4.216 3.960 -0.007 0.000 0.287 28 G C 0.803 175.824 174.900 0.202 0.000 1.036 28 G CA 1.535 46.735 45.100 0.167 0.000 0.887 28 G HN 2.518 nan 8.290 nan 0.000 0.505 29 V N -3.989 116.027 119.914 0.170 0.000 2.876 29 V HA 0.913 5.028 4.120 -0.007 0.000 0.312 29 V C -0.287 175.901 176.094 0.157 0.000 1.085 29 V CA -1.363 61.049 62.300 0.186 0.000 0.945 29 V CB 2.270 34.216 31.823 0.204 0.000 1.017 29 V HN 0.443 nan 8.190 nan 0.000 0.428 30 K N 3.133 123.610 120.400 0.129 0.000 2.345 30 K HA 0.679 4.995 4.320 -0.007 0.000 0.255 30 K C -1.781 174.866 176.600 0.079 0.000 0.934 30 K CA -0.618 55.676 56.287 0.012 0.000 0.801 30 K CB 1.982 34.481 32.500 -0.000 0.000 1.137 30 K HN 0.974 nan 8.250 nan 0.000 0.424 31 Y N -0.258 120.066 120.300 0.041 0.000 2.581 31 Y HA 0.606 5.154 4.550 -0.003 0.000 0.345 31 Y C -1.277 174.648 175.900 0.041 0.000 1.036 31 Y CA -1.344 56.784 58.100 0.046 0.000 1.042 31 Y CB 1.730 40.208 38.460 0.029 0.000 1.289 31 Y HN 0.399 nan 8.280 nan 0.000 0.471 32 D N 2.103 122.661 120.400 0.263 0.000 2.575 32 D HA 0.383 5.019 4.640 -0.007 0.000 0.250 32 D C -1.431 174.991 176.300 0.203 0.000 1.279 32 D CA -0.189 53.920 54.000 0.181 0.000 0.925 32 D CB 1.382 42.239 40.800 0.095 0.000 1.261 32 D HN 0.709 nan 8.370 nan 0.000 0.567 33 I N 2.675 123.370 120.570 0.208 0.000 2.315 33 I HA 0.193 4.358 4.170 -0.007 0.000 0.291 33 I C 0.052 176.226 176.117 0.095 0.000 1.006 33 I CA -0.624 60.757 61.300 0.135 0.000 1.265 33 I CB 1.401 39.465 38.000 0.106 0.000 1.387 33 I HN 0.209 nan 8.210 nan 0.000 0.475 34 D N 6.622 127.068 120.400 0.077 0.000 2.454 34 D HA 0.118 4.753 4.640 -0.007 0.000 0.225 34 D C 0.398 176.725 176.300 0.045 0.000 1.081 34 D CA -0.508 53.526 54.000 0.057 0.000 0.864 34 D CB 1.514 42.347 40.800 0.054 0.000 1.040 34 D HN 0.344 nan 8.370 nan 0.000 0.517 35 L N 6.597 127.842 121.223 0.037 0.000 2.005 35 L HA 0.153 4.489 4.340 -0.007 0.000 0.207 35 L C -1.017 175.867 176.870 0.024 0.000 1.072 35 L CA 1.641 56.498 54.840 0.028 0.000 0.744 35 L CB -1.271 40.803 42.059 0.024 0.000 0.895 35 L HN 0.320 nan 8.230 nan 0.000 0.433 36 P HA -0.090 nan 4.420 nan 0.000 0.216 36 P C 0.761 178.073 177.300 0.019 0.000 1.150 36 P CA 1.349 64.460 63.100 0.018 0.000 0.837 36 P CB -0.069 31.641 31.700 0.017 0.000 0.786 37 N N -1.043 117.672 118.700 0.024 0.000 2.336 37 N HA 0.038 4.773 4.740 -0.007 0.000 0.189 37 N C -0.012 175.515 175.510 0.029 0.000 1.113 37 N CA 0.214 53.278 53.050 0.024 0.000 0.858 37 N CB -0.191 38.311 38.487 0.025 0.000 0.970 37 N HN 0.087 nan 8.380 nan 0.000 0.471 38 K N 0.275 120.694 120.400 0.031 0.000 3.096 38 K HA -0.191 4.124 4.320 -0.007 0.000 0.266 38 K C -0.666 175.964 176.600 0.050 0.000 1.043 38 K CA 0.873 57.180 56.287 0.035 0.000 0.758 38 K CB -0.871 31.646 32.500 0.028 0.000 1.260 38 K HN 0.263 nan 8.250 nan 0.000 0.481 39 K N -0.000 120.436 120.400 0.060 0.000 2.395 39 K HA 0.668 4.984 4.320 -0.007 0.000 0.247 39 K C -0.622 176.041 176.600 0.105 0.000 0.973 39 K CA -1.038 55.301 56.287 0.087 0.000 0.828 39 K CB 2.675 35.220 32.500 0.075 0.000 1.272 39 K HN -0.097 nan 8.250 nan 0.000 0.439 40 V N 0.887 120.895 119.914 0.156 0.000 2.612 40 V HA 0.185 4.301 4.120 -0.007 0.000 0.301 40 V C -0.985 175.263 176.094 0.257 0.000 1.059 40 V CA -1.000 61.402 62.300 0.170 0.000 0.886 40 V CB 1.663 33.551 31.823 0.108 0.000 1.007 40 V HN 0.956 nan 8.190 nan 0.000 0.426 41 C N 7.262 126.698 119.300 0.227 0.000 2.303 41 C HA 0.816 5.271 4.460 -0.007 0.000 0.326 41 C C -0.305 174.845 174.990 0.267 0.000 1.285 41 C CA -0.306 58.858 59.018 0.245 0.000 1.675 41 C CB -0.657 27.181 27.740 0.163 0.000 2.289 41 C HN 0.801 nan 8.230 nan 0.000 0.512 42 I N 5.016 125.780 120.570 0.323 0.000 2.447 42 I HA 0.372 4.538 4.170 -0.007 0.000 0.287 42 I C -0.272 176.014 176.117 0.282 0.000 1.023 42 I CA -0.130 61.346 61.300 0.293 0.000 1.083 42 I CB 1.600 39.756 38.000 0.260 0.000 1.245 42 I HN 0.639 nan 8.210 nan 0.000 0.434 43 E N 4.819 125.142 120.200 0.205 0.000 2.146 43 E HA 0.607 4.953 4.350 -0.007 0.000 0.282 43 E C -0.870 175.829 176.600 0.165 0.000 0.989 43 E CA -0.060 56.443 56.400 0.171 0.000 0.799 43 E CB 1.115 30.880 29.700 0.108 0.000 1.088 43 E HN 0.578 nan 8.360 nan 0.000 0.397 44 S N 2.832 118.640 115.700 0.180 0.000 2.595 44 S HA 0.156 4.622 4.470 -0.007 0.000 0.270 44 S C -0.554 174.114 174.600 0.113 0.000 1.145 44 S CA -0.636 57.653 58.200 0.149 0.000 0.825 44 S CB 1.160 64.479 63.200 0.199 0.000 1.107 44 S HN 0.554 nan 8.310 nan 0.000 0.461 45 E N 0.785 120.989 120.200 0.007 0.000 2.481 45 E HA 0.138 4.484 4.350 -0.007 0.000 0.198 45 E C -0.097 176.459 176.600 -0.075 0.000 1.027 45 E CA 0.040 56.422 56.400 -0.030 0.000 0.900 45 E CB -0.039 29.616 29.700 -0.075 0.000 0.993 45 E HN 0.570 nan 8.360 nan 0.000 0.482 46 H N 1.483 120.559 119.070 0.010 0.000 2.929 46 H HA 0.039 4.592 4.556 -0.005 0.000 0.358 46 H C 0.590 175.880 175.328 -0.063 0.000 1.111 46 H CA 0.373 56.402 56.048 -0.032 0.000 1.409 46 H CB 0.572 30.297 29.762 -0.062 0.000 1.373 46 H HN -0.058 nan 8.280 nan 0.000 0.610 47 S N 3.465 119.211 115.700 0.077 0.000 2.558 47 S HA -0.095 4.371 4.470 -0.007 0.000 0.288 47 S C 1.801 176.329 174.600 -0.121 0.000 1.318 47 S CA -0.576 57.626 58.200 0.002 0.000 1.056 47 S CB 0.739 63.946 63.200 0.012 0.000 0.853 47 S HN 0.635 nan 8.310 nan 0.000 0.505 48 M N 1.983 121.483 119.600 -0.167 0.000 2.082 48 M HA -0.218 4.257 4.480 -0.007 0.000 0.258 48 M C 1.070 177.310 176.300 -0.101 0.000 1.069 48 M CA 1.980 57.104 55.300 -0.292 0.000 1.102 48 M CB -1.144 31.209 32.600 -0.413 0.000 1.336 48 M HN 0.725 nan 8.290 nan 0.000 0.404 49 D N -0.639 119.727 120.400 -0.057 0.000 2.117 49 D HA -0.145 4.491 4.640 -0.007 0.000 0.197 49 D C 1.783 178.054 176.300 -0.047 0.000 0.987 49 D CA 1.967 55.953 54.000 -0.024 0.000 0.829 49 D CB -0.305 40.490 40.800 -0.008 0.000 0.961 49 D HN 0.432 nan 8.370 nan 0.000 0.460 50 T N 1.881 116.402 114.554 -0.056 0.000 2.684 50 T HA -0.116 4.230 4.350 -0.007 0.000 0.267 50 T C 2.306 176.906 174.700 -0.167 0.000 1.036 50 T CA 0.660 62.705 62.100 -0.091 0.000 1.148 50 T CB -0.330 68.506 68.868 -0.054 0.000 0.863 50 T HN 0.114 nan 8.240 nan 0.000 0.436 51 L N 0.168 121.276 121.223 -0.191 0.000 2.012 51 L HA -0.088 4.248 4.340 -0.007 0.000 0.210 51 L C 2.500 179.138 176.870 -0.388 0.000 1.073 51 L CA 0.936 55.586 54.840 -0.318 0.000 0.748 51 L CB -0.611 41.242 42.059 -0.343 0.000 0.891 51 L HN 0.205 nan 8.230 nan 0.000 0.431 52 L N 0.050 121.149 121.223 -0.208 0.000 2.012 52 L HA -0.205 4.131 4.340 -0.007 0.000 0.210 52 L C 2.679 179.482 176.870 -0.113 0.000 1.073 52 L CA 1.980 56.758 54.840 -0.104 0.000 0.748 52 L CB -0.565 41.565 42.059 0.117 0.000 0.891 52 L HN 0.186 nan 8.230 nan 0.000 0.431 53 A N -1.837 120.925 122.820 -0.097 0.000 1.902 53 A HA -0.209 4.106 4.320 -0.007 0.000 0.217 53 A C 2.271 179.784 177.584 -0.117 0.000 1.181 53 A CA 2.272 54.258 52.037 -0.084 0.000 0.623 53 A CB -1.182 17.777 19.000 -0.070 0.000 0.818 53 A HN 0.489 nan 8.150 nan 0.000 0.443 54 T N 0.742 115.198 114.554 -0.164 0.000 2.635 54 T HA -0.164 4.182 4.350 -0.007 0.000 0.267 54 T C 1.808 176.393 174.700 -0.192 0.000 1.040 54 T CA 1.766 63.754 62.100 -0.187 0.000 1.156 54 T CB -0.491 68.235 68.868 -0.237 0.000 0.863 54 T HN 0.382 nan 8.240 nan 0.000 0.430 55 L N 0.648 121.724 121.223 -0.245 0.000 2.083 55 L HA -0.073 4.262 4.340 -0.007 0.000 0.209 55 L C 2.508 179.294 176.870 -0.140 0.000 1.083 55 L CA 1.247 55.951 54.840 -0.227 0.000 0.752 55 L CB -0.557 41.309 42.059 -0.322 0.000 0.899 55 L HN 0.247 nan 8.230 nan 0.000 0.433 56 K N 0.428 120.764 120.400 -0.107 0.000 2.362 56 K HA -0.139 4.177 4.320 -0.007 0.000 0.200 56 K C 1.759 178.323 176.600 -0.061 0.000 1.046 56 K CA 0.803 57.051 56.287 -0.064 0.000 0.952 56 K CB -0.177 32.298 32.500 -0.041 0.000 0.753 56 K HN 0.323 nan 8.250 nan 0.000 0.466 57 K N 0.907 121.261 120.400 -0.076 0.000 2.442 57 K HA -0.086 4.230 4.320 -0.007 0.000 0.198 57 K C 2.030 178.594 176.600 -0.060 0.000 1.044 57 K CA 1.504 57.752 56.287 -0.065 0.000 0.948 57 K CB -0.198 32.258 32.500 -0.074 0.000 0.762 57 K HN 0.318 nan 8.250 nan 0.000 0.472 58 T N -2.790 111.724 114.554 -0.067 0.000 2.962 58 T HA -0.005 4.340 4.350 -0.007 0.000 0.270 58 T C 1.632 176.308 174.700 -0.040 0.000 1.088 58 T CA 0.965 63.031 62.100 -0.057 0.000 1.127 58 T CB -0.129 68.701 68.868 -0.064 0.000 0.883 58 T HN 0.364 nan 8.240 nan 0.000 0.493 59 G N 0.890 109.669 108.800 -0.035 0.000 2.195 59 G HA2 -0.208 3.747 3.960 -0.007 0.000 0.246 59 G HA3 -0.208 3.747 3.960 -0.007 0.000 0.246 59 G C 0.101 174.990 174.900 -0.018 0.000 0.984 59 G CA 0.130 45.216 45.100 -0.024 0.000 0.633 59 G HN 0.617 nan 8.290 nan 0.000 0.525 60 K N 1.090 121.478 120.400 -0.021 0.000 2.090 60 K HA 0.590 4.906 4.320 -0.007 0.000 0.249 60 K C 0.468 177.065 176.600 -0.004 0.000 0.995 60 K CA -0.333 55.947 56.287 -0.012 0.000 0.914 60 K CB 0.457 32.947 32.500 -0.016 0.000 1.057 60 K HN 0.112 nan 8.250 nan 0.000 0.462 61 T N 1.161 115.719 114.554 0.007 0.000 2.799 61 T HA 0.263 4.609 4.350 -0.007 0.000 0.296 61 T C 0.167 174.888 174.700 0.034 0.000 0.947 61 T CA -0.382 61.730 62.100 0.019 0.000 1.141 61 T CB 0.207 69.087 68.868 0.020 0.000 0.891 61 T HN 0.125 nan 8.240 nan 0.000 0.533 62 V N 2.925 122.870 119.914 0.052 0.000 2.914 62 V HA 0.873 4.989 4.120 -0.007 0.000 0.314 62 V C -0.174 176.003 176.094 0.138 0.000 1.084 62 V CA -0.877 61.479 62.300 0.095 0.000 0.963 62 V CB 2.355 34.221 31.823 0.071 0.000 1.025 62 V HN 1.048 nan 8.190 nan 0.000 0.432 63 S N 2.092 117.919 115.700 0.211 0.000 2.550 63 S HA 0.555 5.020 4.470 -0.007 0.000 0.270 63 S C -1.393 173.374 174.600 0.278 0.000 1.145 63 S CA -0.681 57.652 58.200 0.222 0.000 0.852 63 S CB 1.325 64.589 63.200 0.107 0.000 1.119 63 S HN 0.767 nan 8.310 nan 0.000 0.465 64 Y N 2.965 123.278 120.300 0.021 0.000 2.436 64 Y HA 0.414 4.959 4.550 -0.009 0.000 0.336 64 Y C 0.753 176.514 175.900 -0.231 0.000 1.049 64 Y CA -0.360 57.519 58.100 -0.367 0.000 1.294 64 Y CB 0.476 38.745 38.460 -0.320 0.000 1.179 64 Y HN 0.744 nan 8.280 nan 0.000 0.520 65 L N 5.207 126.001 121.223 -0.716 0.000 2.221 65 L HA 0.338 4.674 4.340 -0.007 0.000 0.202 65 L C 1.184 177.563 176.870 -0.818 0.000 1.074 65 L CA 0.868 55.383 54.840 -0.542 0.000 0.795 65 L CB -0.265 41.607 42.059 -0.313 0.000 0.960 65 L HN 0.948 nan 8.230 nan 0.000 0.458 66 G N -0.940 107.041 108.800 -1.365 0.000 2.302 66 G HA2 0.056 4.012 3.960 -0.007 0.000 0.264 66 G HA3 0.056 4.012 3.960 -0.007 0.000 0.264 66 G C -1.592 173.040 174.900 -0.445 0.000 1.335 66 G CA -0.957 43.465 45.100 -1.129 0.000 0.982 66 G HN -0.202 nan 8.290 nan 0.000 0.473 67 L N 0.815 121.935 121.223 -0.172 0.000 2.417 67 L HA 0.458 4.794 4.340 -0.007 0.000 0.268 67 L C 1.532 178.360 176.870 -0.071 0.000 1.158 67 L CA 0.366 55.161 54.840 -0.076 0.000 0.819 67 L CB 1.381 43.401 42.059 -0.064 0.000 1.112 67 L HN 1.000 nan 8.230 nan 0.000 0.458 68 E N 2.122 122.304 120.200 -0.029 0.000 2.166 68 E HA 0.188 4.533 4.350 -0.007 0.000 0.192 68 E C 0.254 176.846 176.600 -0.014 0.000 0.967 68 E CA 0.560 56.951 56.400 -0.015 0.000 0.840 68 E CB 0.691 30.403 29.700 0.019 0.000 0.795 68 E HN 0.499 nan 8.360 nan 0.000 0.470 69 I N 0.000 120.563 120.570 -0.011 0.000 0.000 69 I HA 0.000 4.166 4.170 -0.007 0.000 0.000 69 I CA 0.000 61.296 61.300 -0.006 0.000 0.000 69 I CB 0.000 37.986 38.000 -0.024 0.000 0.000 69 I HN 0.000 nan 8.210 nan 0.000 0.000