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 2qtd_1_A DATA FIRST_RESID 2 DATA SEQUENCE INXKVAISXD VDKISNSFED CKYFLIVRID DNEVKSTKVI FNDESGKKSI DATA SEQUENCE VKENVNAIIC KNISEENYKK FSKKIEIYHA EGDDVDKNIS LFIEGELSKI DATA SEQUENCE SNP 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.139 176.117 0.037 0.000 1.063 2 I CA 0.000 61.310 61.300 0.017 0.000 1.566 2 I CB 0.000 38.008 38.000 0.012 0.000 1.214 6 V N 2.317 122.166 119.914 -0.107 0.000 2.531 6 V HA 0.693 4.802 4.120 -0.018 0.000 0.301 6 V C -0.290 175.726 176.094 -0.131 0.000 1.034 6 V CA -0.857 61.325 62.300 -0.196 0.000 0.865 6 V CB 1.500 33.045 31.823 -0.463 0.000 0.995 6 V HN 0.847 nan 8.190 nan 0.000 0.424 7 A N 6.286 129.048 122.820 -0.097 0.000 2.274 7 A HA 0.868 5.177 4.320 -0.018 0.000 0.309 7 A C -0.538 177.035 177.584 -0.017 0.000 1.226 7 A CA -0.384 51.625 52.037 -0.046 0.000 0.853 7 A CB 0.275 19.232 19.000 -0.072 0.000 1.146 7 A HN 0.783 nan 8.150 nan 0.000 0.518 8 I N 2.663 123.235 120.570 0.002 0.000 2.406 8 I HA 0.298 4.457 4.170 -0.018 0.000 0.290 8 I C 0.807 176.913 176.117 -0.018 0.000 0.999 8 I CA -0.465 60.825 61.300 -0.017 0.000 1.124 8 I CB 2.110 40.065 38.000 -0.075 0.000 1.289 8 I HN 0.777 nan 8.210 nan 0.000 0.441 12 V N -0.952 119.034 119.914 0.120 0.000 2.490 12 V HA -0.118 3.991 4.120 -0.018 0.000 0.250 12 V C 1.008 177.164 176.094 0.104 0.000 1.061 12 V CA 2.293 64.696 62.300 0.172 0.000 1.064 12 V CB -0.525 31.367 31.823 0.114 0.000 0.670 12 V HN 0.584 nan 8.190 nan 0.000 0.461 13 D N 0.112 120.542 120.400 0.050 0.000 2.407 13 D HA 0.192 4.821 4.640 -0.018 0.000 0.208 13 D C 0.622 176.928 176.300 0.010 0.000 1.083 13 D CA 0.410 54.426 54.000 0.028 0.000 0.844 13 D CB 0.139 40.949 40.800 0.018 0.000 0.967 13 D HN 0.849 nan 8.370 nan 0.000 0.506 14 K N -0.768 119.628 120.400 -0.008 0.000 2.772 14 K HA 0.335 4.644 4.320 -0.018 0.000 0.292 14 K C -1.116 175.444 176.600 -0.068 0.000 1.049 14 K CA -0.913 55.356 56.287 -0.029 0.000 0.846 14 K CB 0.412 32.898 32.500 -0.023 0.000 1.514 14 K HN -0.167 nan 8.250 nan 0.000 0.373 15 I N 2.845 123.371 120.570 -0.072 0.000 2.775 15 I HA -0.056 4.103 4.170 -0.018 0.000 0.290 15 I C 0.847 176.912 176.117 -0.087 0.000 1.203 15 I CA 0.203 61.446 61.300 -0.096 0.000 1.433 15 I CB 0.710 38.662 38.000 -0.079 0.000 1.354 15 I HN 0.776 nan 8.210 nan 0.000 0.579 16 S N 4.694 120.328 115.700 -0.109 0.000 2.624 16 S HA 0.171 4.630 4.470 -0.018 0.000 0.263 16 S C 0.891 175.464 174.600 -0.045 0.000 1.287 16 S CA -0.735 57.413 58.200 -0.086 0.000 0.990 16 S CB 0.886 64.012 63.200 -0.123 0.000 0.950 16 S HN 0.594 nan 8.310 nan 0.000 0.561 17 N N 0.868 119.553 118.700 -0.026 0.000 2.244 17 N HA 0.021 4.750 4.740 -0.018 0.000 0.183 17 N C 0.541 176.068 175.510 0.029 0.000 1.016 17 N CA 1.181 54.232 53.050 0.003 0.000 0.866 17 N CB -0.396 38.096 38.487 0.008 0.000 0.980 17 N HN 0.842 nan 8.380 nan 0.000 0.430 18 S N -2.036 113.683 115.700 0.031 0.000 2.607 18 S HA 0.316 4.776 4.470 -0.018 0.000 0.273 18 S C 0.427 175.094 174.600 0.111 0.000 1.148 18 S CA -0.862 57.392 58.200 0.090 0.000 0.833 18 S CB 0.466 63.726 63.200 0.099 0.000 1.130 18 S HN -0.013 nan 8.310 nan 0.000 0.470 19 F N 1.696 121.670 119.950 0.040 0.000 2.161 19 F HA 0.016 4.532 4.527 -0.018 0.000 0.300 19 F C 1.933 177.799 175.800 0.110 0.000 1.089 19 F CA 2.126 60.179 58.000 0.088 0.000 1.282 19 F CB -0.173 38.873 39.000 0.076 0.000 1.010 19 F HN 0.746 nan 8.300 nan 0.000 0.485 20 E N -0.131 120.189 120.200 0.200 0.000 2.112 20 E HA -0.151 4.188 4.350 -0.018 0.000 0.190 20 E C 1.827 178.426 176.600 -0.002 0.000 0.979 20 E CA 1.225 57.697 56.400 0.120 0.000 0.814 20 E CB -0.434 29.367 29.700 0.168 0.000 0.762 20 E HN 0.574 nan 8.360 nan 0.000 0.460 21 D N 0.529 120.919 120.400 -0.018 0.000 2.349 21 D HA -0.063 4.566 4.640 -0.018 0.000 0.215 21 D C 0.441 176.676 176.300 -0.109 0.000 1.016 21 D CA -0.126 53.847 54.000 -0.044 0.000 0.870 21 D CB -0.638 40.154 40.800 -0.014 0.000 0.917 21 D HN 0.221 nan 8.370 nan 0.000 0.524 22 C N 0.455 119.636 119.300 -0.200 0.000 2.703 22 C HA 0.321 4.771 4.460 -0.018 0.000 0.411 22 C C 1.885 176.719 174.990 -0.260 0.000 1.290 22 C CA -0.700 58.146 59.018 -0.287 0.000 2.054 22 C CB 0.865 28.326 27.740 -0.465 0.000 2.732 22 C HN 0.089 nan 8.230 nan 0.000 0.650 23 K N 1.190 121.485 120.400 -0.175 0.000 2.062 23 K HA 0.081 4.391 4.320 -0.018 0.000 0.205 23 K C 0.343 176.991 176.600 0.080 0.000 1.051 23 K CA 1.643 57.936 56.287 0.010 0.000 0.941 23 K CB -0.192 32.406 32.500 0.163 0.000 0.719 23 K HN 0.959 nan 8.250 nan 0.000 0.440 24 Y N -3.392 116.743 120.300 -0.275 0.000 2.638 24 Y HA 0.515 5.053 4.550 -0.019 0.000 0.335 24 Y C -1.434 174.123 175.900 -0.572 0.000 1.155 24 Y CA -2.203 55.657 58.100 -0.399 0.000 1.046 24 Y CB 0.460 38.733 38.460 -0.311 0.000 1.303 24 Y HN -0.232 nan 8.280 nan 0.000 0.460 25 F N 2.953 122.842 119.950 -0.101 0.000 2.405 25 F HA 0.481 5.001 4.527 -0.011 0.000 0.355 25 F C -0.268 175.521 175.800 -0.017 0.000 1.121 25 F CA -0.786 57.115 58.000 -0.165 0.000 1.112 25 F CB 1.444 40.356 39.000 -0.145 0.000 1.126 25 F HN 0.472 nan 8.300 nan 0.000 0.481 26 L N 5.720 126.989 121.223 0.076 0.000 2.278 26 L HA 0.421 4.750 4.340 -0.018 0.000 0.287 26 L C -0.704 176.202 176.870 0.059 0.000 1.072 26 L CA -0.117 54.795 54.840 0.120 0.000 0.819 26 L CB -0.111 41.996 42.059 0.080 0.000 1.176 26 L HN 0.318 nan 8.230 nan 0.000 0.435 27 I N 7.093 127.693 120.570 0.049 0.000 2.297 27 I HA 0.266 4.425 4.170 -0.018 0.000 0.291 27 I C -0.200 175.913 176.117 -0.007 0.000 1.033 27 I CA -0.405 60.901 61.300 0.010 0.000 1.253 27 I CB 1.063 39.069 38.000 0.010 0.000 1.396 27 I HN 0.225 nan 8.210 nan 0.000 0.476 28 V N 7.063 126.958 119.914 -0.032 0.000 2.398 28 V HA 0.442 4.551 4.120 -0.018 0.000 0.286 28 V C 0.275 176.348 176.094 -0.034 0.000 1.026 28 V CA -0.899 61.380 62.300 -0.036 0.000 0.868 28 V CB 1.908 33.692 31.823 -0.065 0.000 0.982 28 V HN 0.680 nan 8.190 nan 0.000 0.443 29 R N 5.151 125.642 120.500 -0.014 0.000 2.229 29 R HA 0.622 4.952 4.340 -0.018 0.000 0.328 29 R C -1.187 175.116 176.300 0.005 0.000 1.009 29 R CA -0.133 55.965 56.100 -0.003 0.000 0.864 29 R CB 0.532 30.834 30.300 0.002 0.000 1.085 29 R HN 0.682 nan 8.270 nan 0.000 0.453 30 I N 3.452 124.034 120.570 0.019 0.000 2.404 30 I HA 0.367 4.527 4.170 -0.018 0.000 0.293 30 I C -0.537 175.604 176.117 0.039 0.000 0.992 30 I CA -0.531 60.791 61.300 0.037 0.000 1.149 30 I CB 1.900 39.946 38.000 0.075 0.000 1.315 30 I HN 0.540 nan 8.210 nan 0.000 0.446 31 D N 5.234 125.653 120.400 0.030 0.000 2.934 31 D HA 0.150 4.779 4.640 -0.018 0.000 0.230 31 D C -0.879 175.433 176.300 0.020 0.000 1.204 31 D CA -0.130 53.885 54.000 0.024 0.000 0.873 31 D CB 1.958 42.769 40.800 0.018 0.000 1.645 31 D HN 0.478 nan 8.370 nan 0.000 0.502 32 D N 2.651 123.061 120.400 0.017 0.000 2.704 32 D HA -0.215 4.414 4.640 -0.018 0.000 0.232 32 D C -0.067 176.241 176.300 0.013 0.000 1.183 32 D CA 0.597 54.605 54.000 0.012 0.000 0.647 32 D CB -0.664 40.141 40.800 0.009 0.000 1.013 32 D HN 0.520 nan 8.370 nan 0.000 0.415 33 N N -0.753 117.957 118.700 0.018 0.000 2.708 33 N HA -0.260 4.470 4.740 -0.018 0.000 0.251 33 N C 0.089 175.613 175.510 0.024 0.000 1.123 33 N CA 1.661 54.723 53.050 0.020 0.000 0.739 33 N CB -0.741 37.750 38.487 0.006 0.000 1.113 33 N HN 0.769 nan 8.380 nan 0.000 0.561 34 E N -0.343 119.872 120.200 0.025 0.000 2.293 34 E HA 0.420 4.759 4.350 -0.018 0.000 0.270 34 E C -0.557 176.056 176.600 0.022 0.000 0.879 34 E CA -0.723 55.690 56.400 0.021 0.000 0.756 34 E CB 1.866 31.575 29.700 0.014 0.000 1.208 34 E HN -0.051 nan 8.360 nan 0.000 0.428 35 V N 5.449 125.375 119.914 0.019 0.000 2.485 35 V HA -0.009 4.100 4.120 -0.018 0.000 0.287 35 V C 0.887 176.986 176.094 0.009 0.000 1.022 35 V CA 0.353 62.660 62.300 0.013 0.000 1.067 35 V CB 0.744 32.572 31.823 0.007 0.000 0.967 35 V HN 0.688 nan 8.190 nan 0.000 0.479 36 K N 2.650 123.054 120.400 0.007 0.000 2.313 36 K HA 0.210 4.519 4.320 -0.018 0.000 0.197 36 K C 0.698 177.299 176.600 0.002 0.000 1.061 36 K CA 0.707 56.997 56.287 0.005 0.000 0.980 36 K CB 0.648 33.152 32.500 0.007 0.000 0.888 36 K HN 0.826 nan 8.250 nan 0.000 0.502 37 S N -0.545 115.156 115.700 0.000 0.000 2.615 37 S HA 0.553 5.013 4.470 -0.018 0.000 0.269 37 S C -0.660 173.937 174.600 -0.005 0.000 1.161 37 S CA -0.691 57.507 58.200 -0.003 0.000 0.817 37 S CB 2.052 65.250 63.200 -0.003 0.000 1.131 37 S HN 0.107 nan 8.310 nan 0.000 0.467 38 T N -1.320 113.229 114.554 -0.007 0.000 2.883 38 T HA 0.816 5.156 4.350 -0.018 0.000 0.301 38 T C -1.246 173.445 174.700 -0.016 0.000 1.158 38 T CA -0.738 61.358 62.100 -0.007 0.000 1.007 38 T CB 1.941 70.808 68.868 -0.002 0.000 1.186 38 T HN 0.991 nan 8.240 nan 0.000 0.499 39 K N 1.364 121.756 120.400 -0.014 0.000 2.543 39 K HA 0.596 4.906 4.320 -0.018 0.000 0.255 39 K C -1.829 174.747 176.600 -0.040 0.000 0.934 39 K CA -0.833 55.433 56.287 -0.035 0.000 0.810 39 K CB 2.510 34.996 32.500 -0.022 0.000 1.315 39 K HN 0.580 nan 8.250 nan 0.000 0.433 40 V N 5.377 125.209 119.914 -0.137 0.000 2.407 40 V HA 0.428 4.537 4.120 -0.018 0.000 0.278 40 V C -0.108 175.827 176.094 -0.263 0.000 1.037 40 V CA -0.490 61.658 62.300 -0.254 0.000 0.900 40 V CB 1.087 32.542 31.823 -0.614 0.000 0.983 40 V HN 0.609 nan 8.190 nan 0.000 0.459 41 I N 5.318 125.816 120.570 -0.120 0.000 2.382 41 I HA 0.380 4.539 4.170 -0.018 0.000 0.285 41 I C -0.520 175.573 176.117 -0.039 0.000 1.007 41 I CA -0.393 60.888 61.300 -0.033 0.000 1.142 41 I CB 1.289 39.384 38.000 0.158 0.000 1.289 41 I HN 0.394 nan 8.210 nan 0.000 0.453 42 F N 4.080 124.086 119.950 0.093 0.000 2.563 42 F HA 0.014 4.530 4.527 -0.018 0.000 0.363 42 F C 1.356 177.160 175.800 0.007 0.000 1.123 42 F CA -0.049 57.971 58.000 0.032 0.000 1.307 42 F CB 0.096 39.099 39.000 0.004 0.000 1.115 42 F HN 0.450 nan 8.300 nan 0.000 0.592 43 N N 2.722 121.457 118.700 0.059 0.000 3.178 43 N HA 0.032 4.761 4.740 -0.018 0.000 0.300 43 N C -0.999 174.542 175.510 0.053 0.000 1.242 43 N CA -0.308 52.695 53.050 -0.078 0.000 1.192 43 N CB -0.828 37.398 38.487 -0.435 0.000 1.463 43 N HN 0.547 nan 8.380 nan 0.000 0.539 44 D N -1.375 119.100 120.400 0.126 0.000 2.592 44 D HA 0.315 4.944 4.640 -0.018 0.000 0.259 44 D C 1.236 177.601 176.300 0.108 0.000 1.144 44 D CA -0.301 53.754 54.000 0.091 0.000 1.080 44 D CB -0.178 40.665 40.800 0.072 0.000 1.225 44 D HN 0.045 nan 8.370 nan 0.000 0.619 45 E N -0.177 120.072 120.200 0.081 0.000 2.097 45 E HA -0.229 4.110 4.350 -0.018 0.000 0.196 45 E C 1.906 178.562 176.600 0.092 0.000 1.000 45 E CA 2.320 58.769 56.400 0.081 0.000 0.804 45 E CB -1.052 28.682 29.700 0.058 0.000 0.740 45 E HN 0.402 nan 8.360 nan 0.000 0.454 46 S N -0.466 115.288 115.700 0.091 0.000 2.371 46 S HA 0.078 4.537 4.470 -0.018 0.000 0.224 46 S C 2.484 177.155 174.600 0.119 0.000 1.029 46 S CA 1.529 59.784 58.200 0.091 0.000 0.978 46 S CB -0.666 62.583 63.200 0.082 0.000 0.833 46 S HN 0.698 nan 8.310 nan 0.000 0.466 47 G N 1.124 110.019 108.800 0.158 0.000 2.432 47 G HA2 -0.166 3.783 3.960 -0.018 0.000 0.219 47 G HA3 -0.166 3.783 3.960 -0.018 0.000 0.219 47 G C 1.535 176.575 174.900 0.235 0.000 1.135 47 G CA 0.686 45.914 45.100 0.214 0.000 0.767 47 G HN 0.556 nan 8.290 nan 0.000 0.550 48 K N 0.346 120.882 120.400 0.226 0.000 2.097 48 K HA -0.051 4.258 4.320 -0.018 0.000 0.206 48 K C 2.521 179.212 176.600 0.150 0.000 1.049 48 K CA 1.191 57.606 56.287 0.213 0.000 0.933 48 K CB -0.090 32.533 32.500 0.204 0.000 0.717 48 K HN 0.238 nan 8.250 nan 0.000 0.442 49 K N 0.204 120.672 120.400 0.112 0.000 2.062 49 K HA -0.069 4.240 4.320 -0.018 0.000 0.205 49 K C 2.366 179.006 176.600 0.067 0.000 1.051 49 K CA 1.194 57.526 56.287 0.075 0.000 0.941 49 K CB -0.147 32.388 32.500 0.058 0.000 0.719 49 K HN -0.022 nan 8.250 nan 0.000 0.440 50 S N 1.193 116.939 115.700 0.076 0.000 2.382 50 S HA -0.142 4.317 4.470 -0.018 0.000 0.228 50 S C 1.977 176.603 174.600 0.043 0.000 1.027 50 S CA 0.839 59.075 58.200 0.061 0.000 0.991 50 S CB -0.160 63.085 63.200 0.075 0.000 0.823 50 S HN 0.228 nan 8.310 nan 0.000 0.469 51 I N 1.368 121.952 120.570 0.024 0.000 2.286 51 I HA -0.089 4.070 4.170 -0.018 0.000 0.248 51 I C 2.025 178.180 176.117 0.064 0.000 1.115 51 I CA 1.100 62.368 61.300 -0.053 0.000 1.392 51 I CB -0.295 37.481 38.000 -0.374 0.000 1.065 51 I HN 0.171 nan 8.210 nan 0.000 0.418 52 V N 0.556 120.538 119.914 0.113 0.000 2.358 52 V HA -0.277 3.832 4.120 -0.018 0.000 0.246 52 V C 2.413 178.533 176.094 0.044 0.000 1.047 52 V CA 1.883 64.239 62.300 0.093 0.000 1.035 52 V CB -0.847 30.978 31.823 0.003 0.000 0.658 52 V HN 0.388 nan 8.190 nan 0.000 0.452 53 K N -0.325 120.094 120.400 0.032 0.000 2.209 53 K HA -0.139 4.170 4.320 -0.018 0.000 0.204 53 K C 2.065 178.678 176.600 0.021 0.000 1.048 53 K CA 0.879 57.178 56.287 0.021 0.000 0.940 53 K CB -0.134 32.379 32.500 0.021 0.000 0.729 53 K HN 0.413 nan 8.250 nan 0.000 0.451 54 E N 0.868 121.082 120.200 0.023 0.000 2.204 54 E HA -0.171 4.168 4.350 -0.018 0.000 0.195 54 E C 0.243 176.854 176.600 0.019 0.000 0.990 54 E CA 0.462 56.872 56.400 0.017 0.000 0.821 54 E CB -0.368 29.337 29.700 0.008 0.000 0.750 54 E HN 0.219 nan 8.360 nan 0.000 0.477 55 N N 0.173 118.890 118.700 0.029 0.000 2.727 55 N HA -0.168 4.561 4.740 -0.018 0.000 0.251 55 N C -0.346 175.182 175.510 0.030 0.000 1.040 55 N CA 0.728 53.795 53.050 0.029 0.000 0.712 55 N CB -1.652 36.846 38.487 0.019 0.000 0.912 55 N HN 0.059 nan 8.380 nan 0.000 0.545 56 V N -1.365 118.569 119.914 0.034 0.000 3.096 56 V HA 0.255 4.364 4.120 -0.018 0.000 0.306 56 V C 1.482 177.600 176.094 0.041 0.000 1.088 56 V CA 0.489 62.803 62.300 0.023 0.000 1.129 56 V CB 1.037 32.858 31.823 -0.003 0.000 1.014 56 V HN 0.356 nan 8.190 nan 0.000 0.486 57 N N 1.832 120.560 118.700 0.047 0.000 2.376 57 N HA 0.461 5.190 4.740 -0.018 0.000 0.177 57 N C 0.262 175.843 175.510 0.119 0.000 1.024 57 N CA 1.035 54.135 53.050 0.083 0.000 0.893 57 N CB 0.210 38.760 38.487 0.106 0.000 0.980 57 N HN 1.119 nan 8.380 nan 0.000 0.439 58 A N -0.139 122.735 122.820 0.090 0.000 2.604 58 A HA 0.658 4.967 4.320 -0.018 0.000 0.295 58 A C -1.647 175.954 177.584 0.029 0.000 1.067 58 A CA -0.603 51.522 52.037 0.147 0.000 0.683 58 A CB 1.033 20.205 19.000 0.286 0.000 1.281 58 A HN 0.011 nan 8.150 nan 0.000 0.407 59 I N 1.101 121.706 120.570 0.058 0.000 2.530 59 I HA 0.499 4.659 4.170 -0.018 0.000 0.297 59 I C -0.871 175.298 176.117 0.086 0.000 1.011 59 I CA -0.581 60.721 61.300 0.003 0.000 1.107 59 I CB 2.009 39.946 38.000 -0.106 0.000 1.285 59 I HN 0.509 nan 8.210 nan 0.000 0.436 60 I N 5.777 126.371 120.570 0.040 0.000 2.389 60 I HA 0.483 4.642 4.170 -0.018 0.000 0.288 60 I C -0.468 175.688 176.117 0.064 0.000 0.999 60 I CA -0.439 60.898 61.300 0.062 0.000 1.129 60 I CB 1.354 39.344 38.000 -0.017 0.000 1.288 60 I HN 0.681 nan 8.210 nan 0.000 0.444 61 C N 2.996 122.338 119.300 0.070 0.000 3.318 61 C HA 0.473 4.922 4.460 -0.018 0.000 0.322 61 C C 0.726 175.705 174.990 -0.019 0.000 1.398 61 C CA -0.826 58.232 59.018 0.066 0.000 1.339 61 C CB 2.137 29.988 27.740 0.185 0.000 1.668 61 C HN 0.857 nan 8.230 nan 0.000 0.462 62 K N 0.379 120.765 120.400 -0.023 0.000 2.202 62 K HA 0.244 4.553 4.320 -0.018 0.000 0.201 62 K C 0.296 176.995 176.600 0.165 0.000 1.051 62 K CA 0.808 57.056 56.287 -0.066 0.000 0.977 62 K CB 0.045 32.520 32.500 -0.042 0.000 0.792 62 K HN 0.664 nan 8.250 nan 0.000 0.469 63 N N -0.089 118.696 118.700 0.141 0.000 2.494 63 N HA 0.415 5.144 4.740 -0.018 0.000 0.270 63 N C -1.633 173.965 175.510 0.147 0.000 1.285 63 N CA -0.518 52.615 53.050 0.138 0.000 0.812 63 N CB 2.879 41.430 38.487 0.106 0.000 1.557 63 N HN -0.062 nan 8.380 nan 0.000 0.487 64 I N 0.202 120.841 120.570 0.116 0.000 2.841 64 I HA 0.269 4.428 4.170 -0.018 0.000 0.298 64 I C -0.270 175.908 176.117 0.101 0.000 1.304 64 I CA -0.450 60.923 61.300 0.121 0.000 1.019 64 I CB 1.948 39.969 38.000 0.034 0.000 1.282 64 I HN 0.665 nan 8.210 nan 0.000 0.432 65 S N 3.926 119.706 115.700 0.133 0.000 2.603 65 S HA 0.280 4.739 4.470 -0.018 0.000 0.268 65 S C 0.741 175.410 174.600 0.116 0.000 1.317 65 S CA -0.268 58.001 58.200 0.115 0.000 1.012 65 S CB 1.475 64.758 63.200 0.138 0.000 0.926 65 S HN 0.776 nan 8.310 nan 0.000 0.539 66 E N 1.433 121.683 120.200 0.085 0.000 2.085 66 E HA -0.174 4.165 4.350 -0.018 0.000 0.194 66 E C 2.576 179.253 176.600 0.129 0.000 0.994 66 E CA 1.637 58.093 56.400 0.094 0.000 0.801 66 E CB -0.591 29.140 29.700 0.052 0.000 0.743 66 E HN 0.937 nan 8.360 nan 0.000 0.453 67 E N 1.797 122.061 120.200 0.106 0.000 2.051 67 E HA -0.217 4.122 4.350 -0.018 0.000 0.192 67 E C 1.737 178.404 176.600 0.112 0.000 0.991 67 E CA 1.563 58.020 56.400 0.095 0.000 0.799 67 E CB -0.809 28.943 29.700 0.087 0.000 0.748 67 E HN 0.150 nan 8.360 nan 0.000 0.449 68 N N -1.007 117.790 118.700 0.162 0.000 2.188 68 N HA -0.082 4.647 4.740 -0.018 0.000 0.184 68 N C 1.754 177.364 175.510 0.168 0.000 1.018 68 N CA 1.381 54.560 53.050 0.215 0.000 0.858 68 N CB -0.482 38.135 38.487 0.218 0.000 0.989 68 N HN 0.586 nan 8.380 nan 0.000 0.426 69 Y N 2.390 122.695 120.300 0.008 0.000 2.128 69 Y HA -0.292 4.252 4.550 -0.009 0.000 0.284 69 Y C 2.773 178.674 175.900 0.001 0.000 1.154 69 Y CA 2.059 60.149 58.100 -0.017 0.000 1.149 69 Y CB -0.474 37.968 38.460 -0.030 0.000 0.976 69 Y HN -0.127 nan 8.280 nan 0.000 0.505 70 K N 0.818 121.268 120.400 0.084 0.000 2.020 70 K HA -0.264 4.045 4.320 -0.018 0.000 0.212 70 K C 2.216 178.748 176.600 -0.113 0.000 1.050 70 K CA 2.110 58.391 56.287 -0.011 0.000 0.929 70 K CB -0.705 31.817 32.500 0.038 0.000 0.714 70 K HN 0.617 nan 8.250 nan 0.000 0.443 71 K N -1.397 118.934 120.400 -0.115 0.000 1.985 71 K HA -0.105 4.204 4.320 -0.018 0.000 0.210 71 K C 2.104 178.498 176.600 -0.344 0.000 1.047 71 K CA 2.369 58.504 56.287 -0.252 0.000 0.932 71 K CB -0.395 31.905 32.500 -0.333 0.000 0.716 71 K HN 0.369 nan 8.250 nan 0.000 0.439 72 F N 1.144 120.965 119.950 -0.216 0.000 2.293 72 F HA -0.052 4.468 4.527 -0.010 0.000 0.297 72 F C 2.599 178.226 175.800 -0.289 0.000 1.089 72 F CA 1.098 58.954 58.000 -0.240 0.000 1.377 72 F CB -0.232 38.592 39.000 -0.294 0.000 1.051 72 F HN 0.182 nan 8.300 nan 0.000 0.511 73 S N -0.036 115.490 115.700 -0.290 0.000 2.474 73 S HA -0.149 4.310 4.470 -0.018 0.000 0.235 73 S C 1.780 176.245 174.600 -0.225 0.000 0.997 73 S CA 0.602 58.561 58.200 -0.402 0.000 0.949 73 S CB -0.521 62.136 63.200 -0.904 0.000 0.766 73 S HN 0.368 nan 8.310 nan 0.000 0.517 74 K N 0.953 121.249 120.400 -0.173 0.000 2.074 74 K HA -0.083 4.226 4.320 -0.018 0.000 0.209 74 K C 2.162 178.714 176.600 -0.080 0.000 1.048 74 K CA 1.696 57.915 56.287 -0.114 0.000 0.926 74 K CB -0.110 32.323 32.500 -0.112 0.000 0.713 74 K HN 0.359 nan 8.250 nan 0.000 0.444 75 K N -0.530 119.828 120.400 -0.071 0.000 2.424 75 K HA 0.250 4.559 4.320 -0.018 0.000 0.198 75 K C 0.032 176.626 176.600 -0.011 0.000 1.190 75 K CA 0.091 56.357 56.287 -0.035 0.000 0.935 75 K CB 0.879 33.361 32.500 -0.029 0.000 1.087 75 K HN -0.084 nan 8.250 nan 0.000 0.524 76 I N 1.747 122.309 120.570 -0.014 0.000 2.530 76 I HA 0.247 4.406 4.170 -0.018 0.000 0.297 76 I C -0.733 175.362 176.117 -0.035 0.000 1.011 76 I CA -0.907 60.401 61.300 0.014 0.000 1.107 76 I CB 2.074 40.110 38.000 0.060 0.000 1.285 76 I HN 0.020 nan 8.210 nan 0.000 0.436 77 E N 5.922 126.126 120.200 0.007 0.000 2.259 77 E HA 0.488 4.827 4.350 -0.018 0.000 0.281 77 E C -0.940 175.589 176.600 -0.118 0.000 1.027 77 E CA -0.366 55.987 56.400 -0.078 0.000 0.838 77 E CB 1.792 31.504 29.700 0.019 0.000 1.066 77 E HN 0.385 nan 8.360 nan 0.000 0.401 78 I N 3.519 123.934 120.570 -0.257 0.000 2.389 78 I HA 0.279 4.438 4.170 -0.018 0.000 0.288 78 I C -0.953 175.024 176.117 -0.233 0.000 0.999 78 I CA -0.756 60.466 61.300 -0.129 0.000 1.129 78 I CB 0.621 38.601 38.000 -0.034 0.000 1.288 78 I HN 0.433 nan 8.210 nan 0.000 0.444 79 Y N 3.838 124.213 120.300 0.124 0.000 2.446 79 Y HA 0.353 4.891 4.550 -0.019 0.000 0.338 79 Y C 0.310 176.304 175.900 0.156 0.000 1.055 79 Y CA -0.631 57.566 58.100 0.162 0.000 1.101 79 Y CB 1.367 39.958 38.460 0.219 0.000 1.221 79 Y HN 0.454 nan 8.280 nan 0.000 0.460 80 H N 2.276 121.478 119.070 0.220 0.000 2.604 80 H HA 0.571 5.116 4.556 -0.019 0.000 0.306 80 H C -0.543 174.865 175.328 0.133 0.000 1.075 80 H CA -0.621 55.508 56.048 0.134 0.000 1.357 80 H CB 0.915 30.729 29.762 0.087 0.000 1.426 80 H HN 0.940 nan 8.280 nan 0.000 0.470 81 A N 4.781 127.401 122.820 -0.333 0.000 2.445 81 A HA 0.098 4.407 4.320 -0.018 0.000 0.242 81 A C -0.020 177.395 177.584 -0.281 0.000 1.075 81 A CA -0.149 51.746 52.037 -0.235 0.000 0.777 81 A CB 0.211 19.099 19.000 -0.187 0.000 1.013 81 A HN 0.872 nan 8.150 nan 0.000 0.493 82 E N 1.282 121.437 120.200 -0.076 0.000 2.141 82 E HA 0.489 4.828 4.350 -0.018 0.000 0.259 82 E C 0.576 177.169 176.600 -0.012 0.000 0.883 82 E CA 0.204 56.599 56.400 -0.008 0.000 0.744 82 E CB 1.201 30.929 29.700 0.047 0.000 1.150 82 E HN 1.381 nan 8.360 nan 0.000 0.420 83 G N 3.412 112.204 108.800 -0.013 0.000 2.698 83 G HA2 -0.285 3.664 3.960 -0.018 0.000 0.233 83 G HA3 -0.285 3.664 3.960 -0.018 0.000 0.233 83 G C 0.052 174.935 174.900 -0.028 0.000 1.352 83 G CA -0.187 44.906 45.100 -0.011 0.000 0.879 83 G HN 0.586 nan 8.290 nan 0.000 0.567 84 D N 0.104 120.493 120.400 -0.019 0.000 2.367 84 D HA 0.133 4.762 4.640 -0.018 0.000 0.207 84 D C 0.585 176.871 176.300 -0.024 0.000 1.034 84 D CA 0.634 54.620 54.000 -0.024 0.000 0.861 84 D CB 0.217 41.009 40.800 -0.014 0.000 0.943 84 D HN 0.396 nan 8.370 nan 0.000 0.515 85 D N 1.123 121.513 120.400 -0.017 0.000 2.317 85 D HA 0.005 4.635 4.640 -0.018 0.000 0.234 85 D C 1.263 177.554 176.300 -0.014 0.000 1.112 85 D CA -0.266 53.727 54.000 -0.011 0.000 0.840 85 D CB 2.108 42.906 40.800 -0.003 0.000 1.078 85 D HN -0.201 nan 8.370 nan 0.000 0.486 86 V N 4.561 124.464 119.914 -0.018 0.000 2.407 86 V HA -0.195 3.914 4.120 -0.018 0.000 0.248 86 V C 1.345 177.432 176.094 -0.011 0.000 1.055 86 V CA 1.793 64.080 62.300 -0.023 0.000 1.049 86 V CB -0.023 31.784 31.823 -0.027 0.000 0.662 86 V HN 0.535 nan 8.190 nan 0.000 0.455 87 D N -0.389 120.010 120.400 -0.002 0.000 2.117 87 D HA -0.133 4.496 4.640 -0.018 0.000 0.198 87 D C 2.251 178.556 176.300 0.009 0.000 0.982 87 D CA 1.522 55.525 54.000 0.004 0.000 0.828 87 D CB -0.296 40.508 40.800 0.006 0.000 0.967 87 D HN 0.418 nan 8.370 nan 0.000 0.464 88 K N 1.194 121.598 120.400 0.007 0.000 2.032 88 K HA -0.121 4.188 4.320 -0.018 0.000 0.209 88 K C 1.799 178.410 176.600 0.019 0.000 1.048 88 K CA 1.096 57.390 56.287 0.012 0.000 0.927 88 K CB -0.606 31.899 32.500 0.008 0.000 0.712 88 K HN 0.246 nan 8.250 nan 0.000 0.441 89 N N 0.076 118.784 118.700 0.013 0.000 2.188 89 N HA -0.030 4.699 4.740 -0.018 0.000 0.184 89 N C 1.929 177.470 175.510 0.052 0.000 1.018 89 N CA 1.793 54.858 53.050 0.025 0.000 0.858 89 N CB -0.238 38.250 38.487 0.002 0.000 0.989 89 N HN 0.360 nan 8.380 nan 0.000 0.426 90 I N 0.438 121.026 120.570 0.030 0.000 2.179 90 I HA -0.249 3.910 4.170 -0.018 0.000 0.242 90 I C 2.624 178.800 176.117 0.098 0.000 1.088 90 I CA 0.812 62.141 61.300 0.049 0.000 1.357 90 I CB -0.292 37.713 38.000 0.009 0.000 1.051 90 I HN 0.068 nan 8.210 nan 0.000 0.409 91 S N 0.976 116.710 115.700 0.057 0.000 2.359 91 S HA -0.166 4.293 4.470 -0.018 0.000 0.224 91 S C 2.089 176.713 174.600 0.040 0.000 1.035 91 S CA 1.422 59.648 58.200 0.044 0.000 1.018 91 S CB -0.363 62.852 63.200 0.024 0.000 0.876 91 S HN 0.319 nan 8.310 nan 0.000 0.448 92 L N -0.015 121.235 121.223 0.044 0.000 2.042 92 L HA -0.083 4.246 4.340 -0.018 0.000 0.210 92 L C 2.305 179.181 176.870 0.009 0.000 1.076 92 L CA 1.727 56.583 54.840 0.027 0.000 0.749 92 L CB -0.630 41.452 42.059 0.038 0.000 0.893 92 L HN 0.392 nan 8.230 nan 0.000 0.432 93 F N 0.886 120.780 119.950 -0.093 0.000 2.069 93 F HA -0.252 4.262 4.527 -0.021 0.000 0.298 93 F C 2.316 178.028 175.800 -0.146 0.000 1.113 93 F CA 1.654 59.553 58.000 -0.168 0.000 1.214 93 F CB -0.202 38.694 39.000 -0.174 0.000 0.978 93 F HN -0.126 nan 8.300 nan 0.000 0.474 94 I N 0.325 120.881 120.570 -0.024 0.000 2.264 94 I HA -0.290 3.869 4.170 -0.018 0.000 0.248 94 I C 2.035 178.061 176.117 -0.152 0.000 1.111 94 I CA 1.725 62.973 61.300 -0.087 0.000 1.382 94 I CB -0.589 37.433 38.000 0.038 0.000 1.060 94 I HN 0.239 nan 8.210 nan 0.000 0.418 95 E N 0.508 120.643 120.200 -0.108 0.000 2.418 95 E HA -0.041 4.298 4.350 -0.018 0.000 0.197 95 E C 1.394 177.918 176.600 -0.126 0.000 1.026 95 E CA 0.583 56.928 56.400 -0.092 0.000 0.862 95 E CB -0.010 29.661 29.700 -0.048 0.000 0.799 95 E HN 0.623 nan 8.360 nan 0.000 0.518 96 G N 1.484 110.155 108.800 -0.216 0.000 2.137 96 G HA2 -0.312 3.638 3.960 -0.018 0.000 0.237 96 G HA3 -0.312 3.638 3.960 -0.018 0.000 0.237 96 G C 0.422 175.247 174.900 -0.124 0.000 1.002 96 G CA 0.395 45.366 45.100 -0.216 0.000 0.702 96 G HN 0.375 nan 8.290 nan 0.000 0.515 97 E N -0.711 119.433 120.200 -0.094 0.000 2.481 97 E HA 0.275 4.614 4.350 -0.018 0.000 0.198 97 E C 0.974 177.588 176.600 0.023 0.000 1.027 97 E CA -0.228 56.157 56.400 -0.024 0.000 0.900 97 E CB 0.501 30.194 29.700 -0.012 0.000 0.993 97 E HN 0.529 nan 8.360 nan 0.000 0.482 98 L N 1.921 123.160 121.223 0.027 0.000 2.334 98 L HA 0.203 4.533 4.340 -0.018 0.000 0.277 98 L C 0.640 177.662 176.870 0.254 0.000 1.075 98 L CA -0.671 54.255 54.840 0.144 0.000 0.804 98 L CB 1.289 43.455 42.059 0.179 0.000 1.174 98 L HN 0.002 nan 8.230 nan 0.000 0.438 99 S N 2.233 118.092 115.700 0.264 0.000 2.565 99 S HA 0.247 4.706 4.470 -0.018 0.000 0.274 99 S C -0.383 174.376 174.600 0.265 0.000 1.309 99 S CA -0.807 57.528 58.200 0.225 0.000 1.043 99 S CB 1.347 64.627 63.200 0.133 0.000 0.939 99 S HN 0.597 nan 8.310 nan 0.000 0.504 100 K N 2.971 123.437 120.400 0.109 0.000 2.258 100 K HA 0.354 4.664 4.320 -0.018 0.000 0.284 100 K C -0.531 176.035 176.600 -0.056 0.000 1.051 100 K CA -0.595 55.604 56.287 -0.146 0.000 0.923 100 K CB 0.353 32.726 32.500 -0.211 0.000 1.046 100 K HN 0.727 nan 8.250 nan 0.000 0.474 101 I N 4.083 124.629 120.570 -0.040 0.000 2.533 101 I HA -0.094 4.065 4.170 -0.018 0.000 0.284 101 I C 1.226 177.357 176.117 0.024 0.000 1.109 101 I CA 0.183 61.483 61.300 -0.001 0.000 1.412 101 I CB 1.235 39.265 38.000 0.049 0.000 1.396 101 I HN 0.790 nan 8.210 nan 0.000 0.543 102 S N 3.780 119.439 115.700 -0.069 0.000 2.497 102 S HA 0.207 4.666 4.470 -0.018 0.000 0.221 102 S C 0.341 174.799 174.600 -0.238 0.000 1.037 102 S CA -0.271 57.902 58.200 -0.045 0.000 0.920 102 S CB 0.056 63.235 63.200 -0.035 0.000 0.800 102 S HN 0.735 nan 8.310 nan 0.000 0.505 103 N N 1.658 120.130 118.700 -0.381 0.000 2.308 103 N HA 0.549 5.278 4.740 -0.018 0.000 0.283 103 N C -3.044 172.182 175.510 -0.474 0.000 1.105 103 N CA -1.198 51.559 53.050 -0.487 0.000 0.840 103 N CB 2.283 40.627 38.487 -0.238 0.000 1.633 103 N HN 0.089 nan 8.380 nan 0.000 0.476 104 P HA 0.000 nan 4.420 nan 0.000 0.216 104 P CA 0.000 62.929 63.100 -0.285 0.000 0.800 104 P CB 0.000 31.574 31.700 -0.210 0.000 0.726