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 3iwx_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKHEFSVDMT CGGCAEAVSR VLNKLGGVKY DIDLPNKKVC IESEHSMDTL DATA SEQUENCE LATLKKTGKT VSYLGLE 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 0.000 177.257 177.300 -0.072 0.000 1.155 2 P CA 0.000 63.057 63.100 -0.071 0.000 0.800 2 P CB 0.000 31.661 31.700 -0.065 0.000 0.726 3 K N 3.108 123.442 120.400 -0.110 0.000 2.268 3 K HA 0.296 4.614 4.320 -0.004 0.000 0.276 3 K C -0.487 176.049 176.600 -0.107 0.000 1.080 3 K CA -0.502 55.764 56.287 -0.035 0.000 0.910 3 K CB 0.373 32.865 32.500 -0.013 0.000 1.163 3 K HN 0.460 nan 8.250 nan 0.000 0.465 4 H N 2.683 121.825 119.070 0.119 0.000 2.502 4 H HA 0.108 4.662 4.556 -0.003 0.000 0.327 4 H C -0.698 174.631 175.328 0.002 0.000 1.099 4 H CA -0.228 55.872 56.048 0.087 0.000 1.323 4 H CB 1.693 31.648 29.762 0.323 0.000 1.450 4 H HN 0.641 nan 8.280 nan 0.000 0.502 5 E N 3.169 123.255 120.200 -0.191 0.000 2.158 5 E HA 0.345 4.692 4.350 -0.004 0.000 0.271 5 E C -1.394 174.971 176.600 -0.392 0.000 0.911 5 E CA -0.555 55.743 56.400 -0.170 0.000 0.767 5 E CB 0.876 30.467 29.700 -0.181 0.000 1.120 5 E HN 0.295 nan 8.360 nan 0.000 0.405 6 F N 1.666 121.630 119.950 0.023 0.000 2.532 6 F HA 0.312 4.837 4.527 -0.004 0.000 0.321 6 F C 0.348 176.160 175.800 0.020 0.000 1.089 6 F CA -0.840 57.189 58.000 0.048 0.000 0.926 6 F CB 2.271 41.329 39.000 0.096 0.000 1.168 6 F HN 0.257 nan 8.300 nan 0.000 0.459 7 S N 2.006 117.828 115.700 0.203 0.000 2.489 7 S HA 0.698 5.165 4.470 -0.004 0.000 0.277 7 S C -1.010 173.671 174.600 0.135 0.000 1.230 7 S CA -0.396 57.880 58.200 0.127 0.000 1.053 7 S CB 0.329 63.576 63.200 0.078 0.000 0.955 7 S HN 0.405 nan 8.310 nan 0.000 0.488 8 V N 4.781 124.747 119.914 0.087 0.000 2.577 8 V HA 0.289 4.406 4.120 -0.004 0.000 0.303 8 V C -0.228 175.883 176.094 0.028 0.000 1.042 8 V CA -0.941 61.388 62.300 0.048 0.000 0.872 8 V CB 1.886 33.718 31.823 0.016 0.000 0.998 8 V HN 0.894 nan 8.190 nan 0.000 0.423 9 D N 4.880 125.292 120.400 0.020 0.000 2.767 9 D HA 0.170 4.807 4.640 -0.004 0.000 0.231 9 D C 0.230 176.533 176.300 0.005 0.000 1.105 9 D CA 0.127 54.135 54.000 0.014 0.000 1.024 9 D CB -0.161 40.646 40.800 0.013 0.000 1.123 9 D HN 0.459 nan 8.370 nan 0.000 0.470 10 M N 0.312 119.915 119.600 0.006 0.000 2.185 10 M HA 0.191 4.669 4.480 -0.004 0.000 0.357 10 M C 1.103 177.406 176.300 0.004 0.000 1.260 10 M CA -0.105 55.196 55.300 0.001 0.000 1.124 10 M CB 1.558 34.158 32.600 0.000 0.000 1.600 10 M HN 0.094 nan 8.290 nan 0.000 0.467 11 T N -2.127 112.428 114.554 0.002 0.000 3.043 11 T HA 0.356 4.704 4.350 -0.004 0.000 0.272 11 T C 0.099 174.801 174.700 0.003 0.000 0.990 11 T CA -0.452 61.650 62.100 0.003 0.000 0.897 11 T CB -0.359 68.511 68.868 0.002 0.000 1.111 11 T HN 0.877 nan 8.240 nan 0.000 0.529 12 C N -1.551 117.751 119.300 0.002 0.000 3.306 12 C HA 0.863 5.320 4.460 -0.004 0.000 0.335 12 C C 2.051 177.043 174.990 0.003 0.000 1.382 12 C CA -0.174 58.846 59.018 0.003 0.000 1.254 12 C CB 1.025 28.765 27.740 0.001 0.000 1.555 12 C HN 0.269 nan 8.230 nan 0.000 0.463 13 G N 0.975 109.778 108.800 0.005 0.000 2.440 13 G HA2 0.108 4.066 3.960 -0.004 0.000 0.218 13 G HA3 0.108 4.066 3.960 -0.004 0.000 0.218 13 G C 1.505 176.408 174.900 0.004 0.000 1.154 13 G CA 1.617 46.721 45.100 0.007 0.000 0.767 13 G HN 1.744 nan 8.290 nan 0.000 0.552 14 G N 0.164 108.965 108.800 0.001 0.000 2.440 14 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.218 14 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.218 14 G C 1.871 176.766 174.900 -0.009 0.000 1.154 14 G CA 1.351 46.449 45.100 -0.003 0.000 0.767 14 G HN 0.467 nan 8.290 nan 0.000 0.552 15 C N 0.862 120.157 119.300 -0.009 0.000 2.413 15 C HA 0.142 4.600 4.460 -0.004 0.000 0.276 15 C C 3.535 178.512 174.990 -0.021 0.000 1.248 15 C CA 0.843 59.852 59.018 -0.016 0.000 1.742 15 C CB -0.997 26.736 27.740 -0.011 0.000 2.017 15 C HN 0.582 nan 8.230 nan 0.000 0.481 16 A N 0.035 122.848 122.820 -0.011 0.000 1.898 16 A HA -0.218 4.100 4.320 -0.004 0.000 0.216 16 A C 2.116 179.691 177.584 -0.016 0.000 1.181 16 A CA 1.796 53.828 52.037 -0.009 0.000 0.620 16 A CB -0.636 18.371 19.000 0.010 0.000 0.819 16 A HN 0.691 nan 8.150 nan 0.000 0.442 17 E N -0.381 119.815 120.200 -0.006 0.000 2.150 17 E HA -0.075 4.272 4.350 -0.004 0.000 0.193 17 E C 2.137 178.722 176.600 -0.025 0.000 0.985 17 E CA 0.769 57.167 56.400 -0.002 0.000 0.814 17 E CB -0.188 29.516 29.700 0.006 0.000 0.752 17 E HN 0.571 nan 8.360 nan 0.000 0.466 18 A N 0.333 123.132 122.820 -0.035 0.000 1.933 18 A HA -0.133 4.185 4.320 -0.004 0.000 0.218 18 A C 2.354 179.888 177.584 -0.083 0.000 1.175 18 A CA 1.166 53.173 52.037 -0.049 0.000 0.628 18 A CB -0.553 18.422 19.000 -0.043 0.000 0.814 18 A HN 0.194 nan 8.150 nan 0.000 0.444 19 V N 0.981 120.835 119.914 -0.102 0.000 2.295 19 V HA -0.269 3.848 4.120 -0.004 0.000 0.246 19 V C 3.058 178.998 176.094 -0.257 0.000 1.049 19 V CA 2.467 64.667 62.300 -0.166 0.000 1.024 19 V CB -0.968 30.761 31.823 -0.156 0.000 0.648 19 V HN 0.839 nan 8.190 nan 0.000 0.447 20 S N 0.399 115.963 115.700 -0.227 0.000 2.382 20 S HA -0.254 4.213 4.470 -0.004 0.000 0.228 20 S C 2.066 176.584 174.600 -0.137 0.000 1.027 20 S CA 1.539 59.576 58.200 -0.272 0.000 0.991 20 S CB -0.502 62.709 63.200 0.017 0.000 0.823 20 S HN 0.589 nan 8.310 nan 0.000 0.469 21 R N 0.783 121.236 120.500 -0.079 0.000 2.075 21 R HA 0.004 4.342 4.340 -0.004 0.000 0.232 21 R C 2.645 178.906 176.300 -0.065 0.000 1.126 21 R CA 1.464 57.539 56.100 -0.042 0.000 0.963 21 R CB -0.774 29.508 30.300 -0.029 0.000 0.858 21 R HN 0.594 nan 8.270 nan 0.000 0.435 22 V N -1.084 118.767 119.914 -0.105 0.000 2.548 22 V HA -0.115 4.003 4.120 -0.004 0.000 0.249 22 V C 1.975 177.991 176.094 -0.131 0.000 1.055 22 V CA 1.424 63.657 62.300 -0.112 0.000 1.065 22 V CB -0.583 31.165 31.823 -0.124 0.000 0.681 22 V HN 0.187 nan 8.190 nan 0.000 0.462 23 L N 0.793 121.902 121.223 -0.190 0.000 2.056 23 L HA -0.112 4.226 4.340 -0.004 0.000 0.207 23 L C 2.674 179.534 176.870 -0.018 0.000 1.078 23 L CA 2.323 57.053 54.840 -0.184 0.000 0.749 23 L CB -0.892 40.886 42.059 -0.467 0.000 0.901 23 L HN 0.420 nan 8.230 nan 0.000 0.433 24 N N 0.054 118.771 118.700 0.029 0.000 2.104 24 N HA -0.260 4.478 4.740 -0.004 0.000 0.190 24 N C 1.806 177.340 175.510 0.040 0.000 1.024 24 N CA 1.143 54.249 53.050 0.094 0.000 0.853 24 N CB -0.037 38.504 38.487 0.089 0.000 1.008 24 N HN 0.135 nan 8.380 nan 0.000 0.424 25 K N 1.454 121.853 120.400 -0.002 0.000 2.057 25 K HA -0.102 4.215 4.320 -0.004 0.000 0.207 25 K C 1.864 178.450 176.600 -0.024 0.000 1.049 25 K CA 0.782 57.060 56.287 -0.015 0.000 0.931 25 K CB -0.434 32.046 32.500 -0.034 0.000 0.714 25 K HN 0.073 nan 8.250 nan 0.000 0.440 26 L N -0.255 120.937 121.223 -0.053 0.000 2.017 26 L HA 0.104 4.441 4.340 -0.004 0.000 0.208 26 L C 0.871 177.732 176.870 -0.015 0.000 1.073 26 L CA 2.091 56.873 54.840 -0.097 0.000 0.745 26 L CB -0.903 41.041 42.059 -0.192 0.000 0.894 26 L HN 0.499 nan 8.230 nan 0.000 0.432 27 G N -2.106 106.726 108.800 0.054 0.000 2.829 27 G HA2 0.224 4.182 3.960 -0.004 0.000 0.628 27 G HA3 0.224 4.182 3.960 -0.004 0.000 0.628 27 G C 0.683 175.727 174.900 0.241 0.000 1.412 27 G CA -0.379 44.797 45.100 0.127 0.000 0.864 27 G HN 1.568 nan 8.290 nan 0.000 0.544 28 G N -2.606 106.311 108.800 0.196 0.000 2.249 28 G HA2 0.276 4.234 3.960 -0.004 0.000 0.273 28 G HA3 0.276 4.234 3.960 -0.004 0.000 0.273 28 G C 0.770 175.791 174.900 0.201 0.000 1.036 28 G CA 1.466 46.667 45.100 0.168 0.000 0.824 28 G HN 2.513 nan 8.290 nan 0.000 0.504 29 V N -4.024 116.006 119.914 0.194 0.000 2.876 29 V HA 0.912 5.029 4.120 -0.004 0.000 0.312 29 V C -0.318 175.864 176.094 0.147 0.000 1.085 29 V CA -1.515 60.918 62.300 0.222 0.000 0.945 29 V CB 2.230 34.235 31.823 0.303 0.000 1.017 29 V HN 0.408 nan 8.190 nan 0.000 0.428 30 K N 2.776 123.249 120.400 0.122 0.000 2.345 30 K HA 0.732 5.049 4.320 -0.004 0.000 0.255 30 K C -1.753 174.896 176.600 0.081 0.000 0.934 30 K CA -0.651 55.632 56.287 -0.007 0.000 0.801 30 K CB 1.899 34.394 32.500 -0.009 0.000 1.137 30 K HN 0.960 nan 8.250 nan 0.000 0.424 31 Y N -0.227 120.108 120.300 0.058 0.000 2.615 31 Y HA 0.569 5.116 4.550 -0.006 0.000 0.341 31 Y C -1.644 174.285 175.900 0.049 0.000 1.089 31 Y CA -1.566 56.573 58.100 0.064 0.000 1.049 31 Y CB 1.157 39.653 38.460 0.060 0.000 1.296 31 Y HN 0.625 nan 8.280 nan 0.000 0.470 32 D N 0.616 121.189 120.400 0.288 0.000 2.879 32 D HA 0.617 5.254 4.640 -0.004 0.000 0.236 32 D C -1.518 174.911 176.300 0.214 0.000 1.171 32 D CA -0.519 53.607 54.000 0.210 0.000 0.868 32 D CB 2.277 43.136 40.800 0.098 0.000 1.598 32 D HN 0.674 nan 8.370 nan 0.000 0.497 33 I N 1.372 122.053 120.570 0.185 0.000 2.362 33 I HA 0.283 4.451 4.170 -0.004 0.000 0.289 33 I C -0.898 175.268 176.117 0.081 0.000 0.994 33 I CA -0.777 60.595 61.300 0.119 0.000 1.158 33 I CB 1.750 39.809 38.000 0.097 0.000 1.315 33 I HN 0.467 nan 8.210 nan 0.000 0.451 34 D N 6.449 126.887 120.400 0.064 0.000 2.460 34 D HA 0.149 4.787 4.640 -0.004 0.000 0.232 34 D C 0.377 176.698 176.300 0.037 0.000 1.079 34 D CA -0.495 53.533 54.000 0.047 0.000 0.864 34 D CB 1.645 42.471 40.800 0.043 0.000 1.048 34 D HN 0.353 nan 8.370 nan 0.000 0.523 35 L N 6.639 127.881 121.223 0.031 0.000 2.005 35 L HA 0.132 4.469 4.340 -0.004 0.000 0.207 35 L C -1.020 175.861 176.870 0.019 0.000 1.072 35 L CA 1.683 56.537 54.840 0.023 0.000 0.744 35 L CB -1.173 40.898 42.059 0.020 0.000 0.895 35 L HN 0.321 nan 8.230 nan 0.000 0.433 36 P HA -0.087 nan 4.420 nan 0.000 0.218 36 P C 0.717 178.027 177.300 0.015 0.000 1.149 36 P CA 1.330 64.438 63.100 0.015 0.000 0.817 36 P CB -0.089 31.619 31.700 0.013 0.000 0.785 37 N N -0.892 117.819 118.700 0.018 0.000 2.336 37 N HA 0.042 4.779 4.740 -0.004 0.000 0.189 37 N C -0.019 175.505 175.510 0.023 0.000 1.113 37 N CA 0.179 53.240 53.050 0.018 0.000 0.858 37 N CB -0.138 38.359 38.487 0.018 0.000 0.970 37 N HN 0.113 nan 8.380 nan 0.000 0.471 38 K N 0.498 120.914 120.400 0.025 0.000 3.077 38 K HA -0.198 4.119 4.320 -0.004 0.000 0.264 38 K C -0.685 175.941 176.600 0.043 0.000 1.008 38 K CA 0.825 57.130 56.287 0.030 0.000 0.740 38 K CB -1.198 31.317 32.500 0.025 0.000 1.273 38 K HN 0.263 nan 8.250 nan 0.000 0.477 39 K N 0.574 121.003 120.400 0.049 0.000 2.397 39 K HA 0.485 4.802 4.320 -0.004 0.000 0.253 39 K C -0.637 176.016 176.600 0.088 0.000 0.932 39 K CA -0.840 55.488 56.287 0.068 0.000 0.795 39 K CB 2.525 35.055 32.500 0.050 0.000 1.159 39 K HN -0.107 nan 8.250 nan 0.000 0.424 40 V N 2.775 122.769 119.914 0.133 0.000 2.409 40 V HA 0.306 4.423 4.120 -0.004 0.000 0.291 40 V C -0.564 175.669 176.094 0.232 0.000 1.020 40 V CA -0.873 61.519 62.300 0.152 0.000 0.848 40 V CB 1.411 33.290 31.823 0.092 0.000 0.990 40 V HN 0.881 nan 8.190 nan 0.000 0.430 41 C N 6.440 125.864 119.300 0.206 0.000 2.351 41 C HA 0.715 5.172 4.460 -0.004 0.000 0.326 41 C C 0.020 175.170 174.990 0.268 0.000 1.272 41 C CA -0.667 58.481 59.018 0.217 0.000 1.650 41 C CB 0.112 27.931 27.740 0.132 0.000 2.257 41 C HN 0.738 nan 8.230 nan 0.000 0.505 42 I N 2.555 123.318 120.570 0.322 0.000 2.447 42 I HA 0.311 4.478 4.170 -0.004 0.000 0.287 42 I C -0.408 175.891 176.117 0.304 0.000 1.023 42 I CA -0.261 61.238 61.300 0.332 0.000 1.083 42 I CB 1.598 39.809 38.000 0.352 0.000 1.245 42 I HN 0.549 nan 8.210 nan 0.000 0.434 43 E N 5.175 125.508 120.200 0.222 0.000 2.167 43 E HA 0.626 4.973 4.350 -0.004 0.000 0.284 43 E C -0.923 175.791 176.600 0.191 0.000 1.016 43 E CA 0.035 56.539 56.400 0.173 0.000 0.817 43 E CB 1.200 30.959 29.700 0.098 0.000 1.080 43 E HN 0.554 nan 8.360 nan 0.000 0.397 44 S N 3.162 118.989 115.700 0.212 0.000 2.565 44 S HA 0.216 4.683 4.470 -0.004 0.000 0.274 44 S C -0.324 174.367 174.600 0.152 0.000 1.144 44 S CA -0.628 57.687 58.200 0.191 0.000 0.849 44 S CB 0.851 64.215 63.200 0.273 0.000 1.103 44 S HN 0.506 nan 8.310 nan 0.000 0.455 45 E N 1.025 121.242 120.200 0.028 0.000 2.385 45 E HA 0.093 4.440 4.350 -0.004 0.000 0.194 45 E C 0.011 176.598 176.600 -0.022 0.000 1.013 45 E CA 0.413 56.805 56.400 -0.014 0.000 0.866 45 E CB -0.186 29.461 29.700 -0.087 0.000 0.832 45 E HN 0.596 nan 8.360 nan 0.000 0.500 46 H N 1.621 120.734 119.070 0.070 0.000 3.001 46 H HA 0.006 4.559 4.556 -0.005 0.000 0.334 46 H C 0.968 176.308 175.328 0.019 0.000 1.034 46 H CA 0.213 56.281 56.048 0.033 0.000 1.420 46 H CB 0.433 30.203 29.762 0.012 0.000 1.405 46 H HN 0.017 nan 8.280 nan 0.000 0.593 47 S N 2.407 118.181 115.700 0.124 0.000 2.580 47 S HA -0.044 4.423 4.470 -0.004 0.000 0.266 47 S C 1.676 176.225 174.600 -0.085 0.000 1.354 47 S CA -0.198 58.026 58.200 0.039 0.000 1.008 47 S CB 0.590 63.806 63.200 0.026 0.000 0.898 47 S HN 0.716 nan 8.310 nan 0.000 0.555 48 M N 0.301 119.804 119.600 -0.163 0.000 2.213 48 M HA -0.054 4.423 4.480 -0.004 0.000 0.263 48 M C 1.054 177.262 176.300 -0.153 0.000 1.062 48 M CA 1.843 56.960 55.300 -0.306 0.000 1.105 48 M CB -1.010 31.336 32.600 -0.423 0.000 1.385 48 M HN 0.630 nan 8.290 nan 0.000 0.417 49 D N 0.327 120.661 120.400 -0.109 0.000 2.117 49 D HA -0.104 4.534 4.640 -0.004 0.000 0.198 49 D C 1.899 178.156 176.300 -0.072 0.000 0.982 49 D CA 2.029 55.983 54.000 -0.077 0.000 0.828 49 D CB -0.335 40.433 40.800 -0.055 0.000 0.967 49 D HN 0.492 nan 8.370 nan 0.000 0.464 50 T N 1.529 116.043 114.554 -0.067 0.000 2.708 50 T HA -0.079 4.268 4.350 -0.004 0.000 0.266 50 T C 2.289 176.902 174.700 -0.144 0.000 1.037 50 T CA 0.612 62.657 62.100 -0.091 0.000 1.146 50 T CB -0.291 68.540 68.868 -0.063 0.000 0.865 50 T HN 0.105 nan 8.240 nan 0.000 0.435 51 L N 0.332 121.474 121.223 -0.136 0.000 2.012 51 L HA -0.084 4.254 4.340 -0.004 0.000 0.210 51 L C 2.497 179.164 176.870 -0.337 0.000 1.073 51 L CA 0.884 55.598 54.840 -0.210 0.000 0.748 51 L CB -0.689 41.303 42.059 -0.112 0.000 0.891 51 L HN 0.202 nan 8.230 nan 0.000 0.431 52 L N 0.354 121.461 121.223 -0.193 0.000 1.989 52 L HA -0.210 4.127 4.340 -0.004 0.000 0.211 52 L C 2.655 179.432 176.870 -0.155 0.000 1.071 52 L CA 2.167 56.919 54.840 -0.146 0.000 0.749 52 L CB -0.712 41.374 42.059 0.045 0.000 0.890 52 L HN 0.176 nan 8.230 nan 0.000 0.431 53 A N -1.972 120.776 122.820 -0.121 0.000 1.933 53 A HA -0.188 4.130 4.320 -0.004 0.000 0.218 53 A C 2.253 179.759 177.584 -0.130 0.000 1.175 53 A CA 2.187 54.162 52.037 -0.103 0.000 0.628 53 A CB -1.156 17.794 19.000 -0.083 0.000 0.814 53 A HN 0.531 nan 8.150 nan 0.000 0.444 54 T N 0.512 114.964 114.554 -0.170 0.000 2.708 54 T HA -0.098 4.249 4.350 -0.004 0.000 0.266 54 T C 1.809 176.391 174.700 -0.196 0.000 1.037 54 T CA 1.545 63.535 62.100 -0.183 0.000 1.146 54 T CB -0.383 68.356 68.868 -0.216 0.000 0.865 54 T HN 0.372 nan 8.240 nan 0.000 0.435 55 L N 0.311 121.377 121.223 -0.262 0.000 2.093 55 L HA -0.046 4.292 4.340 -0.004 0.000 0.208 55 L C 2.574 179.343 176.870 -0.167 0.000 1.085 55 L CA 1.275 55.958 54.840 -0.261 0.000 0.755 55 L CB -0.403 41.412 42.059 -0.407 0.000 0.904 55 L HN 0.190 nan 8.230 nan 0.000 0.435 56 K N -0.009 120.308 120.400 -0.138 0.000 2.362 56 K HA -0.125 4.193 4.320 -0.004 0.000 0.200 56 K C 1.965 178.521 176.600 -0.073 0.000 1.046 56 K CA 0.725 56.961 56.287 -0.085 0.000 0.952 56 K CB 0.054 32.518 32.500 -0.061 0.000 0.753 56 K HN 0.248 nan 8.250 nan 0.000 0.466 57 K N 0.237 120.586 120.400 -0.085 0.000 2.209 57 K HA -0.112 4.206 4.320 -0.004 0.000 0.204 57 K C 2.044 178.605 176.600 -0.065 0.000 1.048 57 K CA 1.676 57.920 56.287 -0.071 0.000 0.940 57 K CB -0.184 32.269 32.500 -0.078 0.000 0.729 57 K HN 0.320 nan 8.250 nan 0.000 0.451 58 T N -2.279 112.230 114.554 -0.075 0.000 2.897 58 T HA -0.081 4.267 4.350 -0.004 0.000 0.271 58 T C 1.569 176.241 174.700 -0.047 0.000 1.084 58 T CA 1.204 63.265 62.100 -0.064 0.000 1.123 58 T CB -0.352 68.471 68.868 -0.074 0.000 0.865 58 T HN 0.398 nan 8.240 nan 0.000 0.496 59 G N 0.988 109.761 108.800 -0.043 0.000 2.159 59 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.256 59 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.256 59 G C 0.077 174.961 174.900 -0.026 0.000 0.977 59 G CA 0.186 45.267 45.100 -0.031 0.000 0.652 59 G HN 0.641 nan 8.290 nan 0.000 0.531 60 K N 0.752 121.134 120.400 -0.031 0.000 2.098 60 K HA 0.462 4.779 4.320 -0.004 0.000 0.257 60 K C 0.308 176.900 176.600 -0.014 0.000 0.999 60 K CA -0.291 55.983 56.287 -0.022 0.000 0.924 60 K CB 0.775 33.258 32.500 -0.027 0.000 1.028 60 K HN 0.103 nan 8.250 nan 0.000 0.466 61 T N 1.695 116.248 114.554 -0.001 0.000 2.799 61 T HA 0.185 4.532 4.350 -0.004 0.000 0.296 61 T C 0.002 174.718 174.700 0.027 0.000 0.947 61 T CA -0.324 61.783 62.100 0.013 0.000 1.141 61 T CB 0.215 69.093 68.868 0.017 0.000 0.891 61 T HN 0.152 nan 8.240 nan 0.000 0.533 62 V N 3.816 123.754 119.914 0.041 0.000 2.604 62 V HA 0.748 4.865 4.120 -0.004 0.000 0.305 62 V C -0.042 176.136 176.094 0.139 0.000 1.043 62 V CA -0.890 61.460 62.300 0.084 0.000 0.888 62 V CB 2.090 33.939 31.823 0.043 0.000 0.995 62 V HN 1.037 nan 8.190 nan 0.000 0.429 63 S N 3.298 119.118 115.700 0.200 0.000 2.595 63 S HA 0.712 5.179 4.470 -0.004 0.000 0.281 63 S C -1.337 173.445 174.600 0.304 0.000 1.117 63 S CA -0.733 57.597 58.200 0.217 0.000 0.873 63 S CB 1.809 65.083 63.200 0.123 0.000 1.108 63 S HN 0.610 nan 8.310 nan 0.000 0.477 64 Y N 1.785 122.127 120.300 0.069 0.000 2.336 64 Y HA 0.502 5.053 4.550 0.002 0.000 0.335 64 Y C 0.556 176.371 175.900 -0.142 0.000 1.046 64 Y CA -0.888 57.113 58.100 -0.165 0.000 1.198 64 Y CB 0.699 39.057 38.460 -0.169 0.000 1.182 64 Y HN 0.739 nan 8.280 nan 0.000 0.502 65 L N 4.582 125.458 121.223 -0.578 0.000 2.408 65 L HA 0.428 4.765 4.340 -0.004 0.000 0.215 65 L C 1.115 177.656 176.870 -0.548 0.000 1.081 65 L CA 0.656 55.248 54.840 -0.412 0.000 0.840 65 L CB -0.184 41.719 42.059 -0.260 0.000 1.002 65 L HN 0.895 nan 8.230 nan 0.000 0.468 66 G N 0.047 108.219 108.800 -1.046 0.000 2.339 66 G HA2 0.258 4.215 3.960 -0.004 0.000 0.275 66 G HA3 0.258 4.215 3.960 -0.004 0.000 0.275 66 G C -2.455 172.079 174.900 -0.610 0.000 1.323 66 G CA -0.623 44.035 45.100 -0.736 0.000 0.927 66 G HN -0.167 nan 8.290 nan 0.000 0.486 67 L N 0.685 121.742 121.223 -0.278 0.000 2.516 67 L HA 0.768 5.105 4.340 -0.004 0.000 0.267 67 L C 0.049 176.830 176.870 -0.148 0.000 0.957 67 L CA 0.147 54.870 54.840 -0.194 0.000 0.860 67 L CB 0.787 42.801 42.059 -0.076 0.000 1.265 67 L HN 1.171 nan 8.230 nan 0.000 0.403 68 E N 0.000 120.112 120.200 -0.147 0.000 2.725 68 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 68 E CA 0.000 56.342 56.400 -0.096 0.000 0.976 68 E CB 0.000 29.652 29.700 -0.079 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440