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 1wtf_1_A DATA FIRST_RESID 1 DATA SEQUENCE PKYTIVDKET CIACGACGAA APDIYDYDED GIAYVTLDDN QGIVEVPDIL DATA SEQUENCE IDDMMDAFEG CPTDSIKVAD EPFDGDPNKF E 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.140 177.300 -0.267 0.000 1.155 1 P CA 0.000 62.989 63.100 -0.186 0.000 0.800 1 P CB 0.000 31.548 31.700 -0.253 0.000 0.726 2 K N 0.648 120.808 120.400 -0.401 0.000 2.259 2 K HA 0.682 5.002 4.320 0.000 0.000 0.249 2 K C -1.062 175.206 176.600 -0.553 0.000 0.942 2 K CA -0.441 55.660 56.287 -0.310 0.000 0.816 2 K CB 1.518 33.913 32.500 -0.176 0.000 1.155 2 K HN 0.530 nan 8.250 nan 0.000 0.428 3 Y N -0.811 119.515 120.300 0.044 0.000 2.536 3 Y HA 0.504 5.052 4.550 -0.003 0.000 0.347 3 Y C 0.567 176.624 175.900 0.262 0.000 1.000 3 Y CA -0.741 57.458 58.100 0.165 0.000 1.051 3 Y CB 2.522 41.147 38.460 0.275 0.000 1.259 3 Y HN 0.476 nan 8.280 nan 0.000 0.468 4 T N 2.901 117.628 114.554 0.289 0.000 2.883 4 T HA 0.808 5.158 4.350 0.000 0.000 0.301 4 T C -1.787 172.860 174.700 -0.087 0.000 1.158 4 T CA -0.506 61.659 62.100 0.109 0.000 1.007 4 T CB 1.235 70.157 68.868 0.091 0.000 1.186 4 T HN 0.678 nan 8.240 nan 0.000 0.499 5 I N 1.863 122.310 120.570 -0.205 0.000 2.947 5 I HA 0.627 4.797 4.170 0.000 0.000 0.301 5 I C -1.735 174.329 176.117 -0.089 0.000 1.453 5 I CA -0.825 60.331 61.300 -0.241 0.000 0.984 5 I CB 1.981 39.579 38.000 -0.670 0.000 1.333 5 I HN 0.467 nan 8.210 nan 0.000 0.475 6 V N 4.029 123.942 119.914 -0.001 0.000 2.435 6 V HA 0.329 4.450 4.120 0.000 0.000 0.290 6 V C -0.566 175.534 176.094 0.011 0.000 1.030 6 V CA -0.440 61.883 62.300 0.037 0.000 0.881 6 V CB 1.503 33.387 31.823 0.102 0.000 0.983 6 V HN 0.617 nan 8.190 nan 0.000 0.445 7 D N 4.121 124.529 120.400 0.015 0.000 2.374 7 D HA 0.151 4.792 4.640 0.000 0.000 0.240 7 D C 1.061 177.382 176.300 0.036 0.000 1.229 7 D CA -0.055 53.959 54.000 0.022 0.000 0.895 7 D CB 0.958 41.779 40.800 0.035 0.000 1.046 7 D HN 0.475 nan 8.370 nan 0.000 0.498 8 K N 2.273 122.697 120.400 0.039 0.000 2.362 8 K HA -0.092 4.228 4.320 0.000 0.000 0.200 8 K C 1.253 177.876 176.600 0.037 0.000 1.046 8 K CA 0.749 57.065 56.287 0.048 0.000 0.952 8 K CB 0.457 32.986 32.500 0.047 0.000 0.753 8 K HN 0.544 nan 8.250 nan 0.000 0.466 9 E N -0.050 120.168 120.200 0.030 0.000 2.216 9 E HA -0.092 4.259 4.350 0.000 0.000 0.192 9 E C 1.713 178.328 176.600 0.025 0.000 0.988 9 E CA 1.460 57.875 56.400 0.025 0.000 0.834 9 E CB 0.155 29.868 29.700 0.021 0.000 0.772 9 E HN 0.381 nan 8.360 nan 0.000 0.479 10 T N -1.812 112.759 114.554 0.029 0.000 3.060 10 T HA 0.056 4.406 4.350 0.000 0.000 0.249 10 T C 1.062 175.778 174.700 0.026 0.000 1.079 10 T CA -0.388 61.728 62.100 0.026 0.000 1.013 10 T CB -0.389 68.496 68.868 0.028 0.000 0.975 10 T HN 0.061 nan 8.240 nan 0.000 0.518 11 C N 3.491 122.812 119.300 0.034 0.000 2.629 11 C HA 0.552 5.013 4.460 0.000 0.000 0.410 11 C C 1.279 176.291 174.990 0.036 0.000 1.339 11 C CA -1.140 57.902 59.018 0.040 0.000 1.810 11 C CB -1.532 26.246 27.740 0.063 0.000 2.549 11 C HN 0.706 nan 8.230 nan 0.000 0.589 12 I N 4.271 124.857 120.570 0.027 0.000 3.424 12 I HA 0.462 4.632 4.170 0.000 0.000 0.339 12 I C 0.933 177.057 176.117 0.012 0.000 1.549 12 I CA 0.132 61.443 61.300 0.018 0.000 1.049 12 I CB -0.434 37.571 38.000 0.008 0.000 1.439 12 I HN 0.887 nan 8.210 nan 0.000 0.500 13 A N 0.153 122.990 122.820 0.028 0.000 2.791 13 A HA -0.219 4.101 4.320 0.000 0.000 0.292 13 A C 1.360 178.928 177.584 -0.026 0.000 1.487 13 A CA 0.912 52.951 52.037 0.004 0.000 0.760 13 A CB -2.506 16.474 19.000 -0.033 0.000 1.031 13 A HN 0.802 nan 8.150 nan 0.000 0.503 14 C N -1.423 117.879 119.300 0.002 0.000 2.435 14 C HA 0.332 4.792 4.460 0.000 0.000 0.279 14 C C 2.595 177.576 174.990 -0.015 0.000 1.321 14 C CA 1.107 60.118 59.018 -0.011 0.000 1.752 14 C CB -1.236 26.501 27.740 -0.005 0.000 1.959 14 C HN 2.454 nan 8.230 nan 0.000 0.500 15 G N -0.187 108.627 108.800 0.024 0.000 2.148 15 G HA2 -0.195 3.765 3.960 0.000 0.000 0.254 15 G HA3 -0.195 3.765 3.960 0.000 0.000 0.254 15 G C 0.839 175.800 174.900 0.100 0.000 0.981 15 G CA 0.627 45.755 45.100 0.047 0.000 0.670 15 G HN 0.747 nan 8.290 nan 0.000 0.528 16 A N -0.350 122.504 122.820 0.057 0.000 1.970 16 A HA 0.208 4.529 4.320 0.000 0.000 0.216 16 A C 2.806 180.405 177.584 0.026 0.000 1.170 16 A CA 2.307 54.361 52.037 0.029 0.000 0.645 16 A CB -0.977 18.017 19.000 -0.009 0.000 0.816 16 A HN 1.705 nan 8.150 nan 0.000 0.447 17 C N -1.482 117.813 119.300 -0.008 0.000 2.446 17 C HA 0.149 4.610 4.460 0.000 0.000 0.277 17 C C 2.693 177.697 174.990 0.023 0.000 1.275 17 C CA 0.602 59.543 59.018 -0.128 0.000 1.727 17 C CB -1.635 25.829 27.740 -0.460 0.000 2.010 17 C HN 0.484 nan 8.230 nan 0.000 0.486 18 G N 0.562 109.426 108.800 0.107 0.000 2.422 18 G HA2 0.168 4.129 3.960 0.000 0.000 0.218 18 G HA3 0.168 4.129 3.960 0.000 0.000 0.218 18 G C 1.917 176.888 174.900 0.118 0.000 1.140 18 G CA 1.046 46.193 45.100 0.078 0.000 0.775 18 G HN 0.848 nan 8.290 nan 0.000 0.545 19 A N 0.932 123.831 122.820 0.131 0.000 1.930 19 A HA 0.458 4.778 4.320 0.000 0.000 0.215 19 A C 2.706 180.330 177.584 0.067 0.000 1.176 19 A CA 1.819 53.909 52.037 0.089 0.000 0.632 19 A CB -0.512 18.532 19.000 0.074 0.000 0.819 19 A HN 0.627 nan 8.150 nan 0.000 0.445 20 A N -1.069 121.791 122.820 0.066 0.000 2.016 20 A HA 0.494 4.814 4.320 0.000 0.000 0.217 20 A C 1.309 178.943 177.584 0.084 0.000 1.162 20 A CA 1.415 53.489 52.037 0.062 0.000 0.662 20 A CB -0.286 18.744 19.000 0.050 0.000 0.812 20 A HN 1.333 nan 8.150 nan 0.000 0.450 21 A N -0.665 122.229 122.820 0.124 0.000 3.300 21 A HA 0.558 4.878 4.320 0.000 0.000 0.300 21 A C -1.802 175.826 177.584 0.074 0.000 1.099 21 A CA -0.600 51.512 52.037 0.124 0.000 0.846 21 A CB 0.445 19.593 19.000 0.247 0.000 1.255 21 A HN 0.126 nan 8.150 nan 0.000 0.519 22 P HA -0.137 nan 4.420 nan 0.000 0.222 22 P C 0.271 177.525 177.300 -0.077 0.000 1.147 22 P CA 1.105 64.194 63.100 -0.018 0.000 0.790 22 P CB 0.264 31.965 31.700 0.003 0.000 0.780 23 D N -0.911 119.441 120.400 -0.081 0.000 2.349 23 D HA 0.112 4.752 4.640 0.000 0.000 0.224 23 D C 1.758 177.938 176.300 -0.201 0.000 1.029 23 D CA 0.498 54.429 54.000 -0.115 0.000 0.879 23 D CB 0.411 41.161 40.800 -0.083 0.000 0.906 23 D HN 0.341 nan 8.370 nan 0.000 0.528 24 I N -1.387 119.008 120.570 -0.291 0.000 3.873 24 I HA 0.006 4.177 4.170 0.000 0.000 0.284 24 I C -0.177 175.468 176.117 -0.786 0.000 1.186 24 I CA 0.078 61.036 61.300 -0.569 0.000 1.362 24 I CB 0.560 38.075 38.000 -0.809 0.000 1.432 24 I HN -0.222 nan 8.210 nan 0.000 0.454 25 Y N 1.148 121.290 120.300 -0.264 0.000 2.393 25 Y HA 0.581 5.131 4.550 -0.001 0.000 0.341 25 Y C -0.383 175.178 175.900 -0.566 0.000 0.988 25 Y CA -0.858 57.001 58.100 -0.402 0.000 1.078 25 Y CB 1.318 39.596 38.460 -0.303 0.000 1.203 25 Y HN -0.102 nan 8.280 nan 0.000 0.453 26 D N 0.364 120.354 120.400 -0.684 0.000 2.732 26 D HA 0.409 5.049 4.640 0.000 0.000 0.292 26 D C -1.708 174.141 176.300 -0.753 0.000 1.135 26 D CA -0.805 52.752 54.000 -0.738 0.000 1.071 26 D CB 1.720 42.247 40.800 -0.456 0.000 1.457 26 D HN 0.406 nan 8.370 nan 0.000 0.547 27 Y N 0.241 120.633 120.300 0.154 0.000 2.429 27 Y HA 0.284 4.835 4.550 0.000 0.000 0.342 27 Y C 0.507 176.602 175.900 0.326 0.000 1.004 27 Y CA -1.033 57.215 58.100 0.248 0.000 1.075 27 Y CB 1.310 39.846 38.460 0.127 0.000 1.214 27 Y HN 0.205 nan 8.280 nan 0.000 0.455 28 D N 0.172 120.805 120.400 0.389 0.000 2.440 28 D HA -0.007 4.633 4.640 0.000 0.000 0.269 28 D C 0.945 177.319 176.300 0.123 0.000 1.249 28 D CA -0.415 53.668 54.000 0.138 0.000 1.055 28 D CB 0.465 41.242 40.800 -0.037 0.000 1.104 28 D HN 0.653 nan 8.370 nan 0.000 0.561 29 E N -0.505 119.723 120.200 0.047 0.000 2.333 29 E HA -0.184 4.166 4.350 0.000 0.000 0.198 29 E C 0.054 176.678 176.600 0.041 0.000 1.007 29 E CA 0.904 57.329 56.400 0.042 0.000 0.845 29 E CB -0.384 29.325 29.700 0.015 0.000 0.766 29 E HN 0.511 nan 8.360 nan 0.000 0.507 30 D N 0.410 120.838 120.400 0.045 0.000 2.340 30 D HA 0.133 4.774 4.640 0.000 0.000 0.217 30 D C 0.864 177.194 176.300 0.051 0.000 1.081 30 D CA 0.603 54.626 54.000 0.038 0.000 0.842 30 D CB 0.754 41.571 40.800 0.028 0.000 0.934 30 D HN 0.387 nan 8.370 nan 0.000 0.511 31 G N 1.389 110.240 108.800 0.086 0.000 2.143 31 G HA2 -0.243 3.717 3.960 0.000 0.000 0.249 31 G HA3 -0.243 3.717 3.960 0.000 0.000 0.249 31 G C 0.292 175.289 174.900 0.162 0.000 0.981 31 G CA -0.291 44.857 45.100 0.080 0.000 0.665 31 G HN 0.259 nan 8.290 nan 0.000 0.528 32 I N 1.336 122.026 120.570 0.200 0.000 2.396 32 I HA 0.633 4.803 4.170 0.000 0.000 0.292 32 I C 1.108 177.425 176.117 0.333 0.000 0.999 32 I CA -0.761 60.669 61.300 0.218 0.000 1.310 32 I CB 0.842 38.919 38.000 0.130 0.000 1.404 32 I HN 0.319 nan 8.210 nan 0.000 0.496 33 A N 7.110 130.123 122.820 0.321 0.000 2.366 33 A HA 0.520 4.840 4.320 0.000 0.000 0.249 33 A C -0.726 177.013 177.584 0.258 0.000 1.084 33 A CA 0.140 52.311 52.037 0.223 0.000 0.794 33 A CB 0.274 19.340 19.000 0.110 0.000 1.034 33 A HN 0.744 nan 8.150 nan 0.000 0.491 34 Y N -2.074 118.241 120.300 0.024 0.000 2.624 34 Y HA 0.554 5.104 4.550 -0.000 0.000 0.334 34 Y C -1.194 174.714 175.900 0.015 0.000 1.155 34 Y CA -1.512 56.608 58.100 0.032 0.000 1.046 34 Y CB 0.503 38.966 38.460 0.005 0.000 1.316 34 Y HN 0.403 nan 8.280 nan 0.000 0.457 35 V N 2.580 122.466 119.914 -0.047 0.000 2.432 35 V HA 0.181 4.301 4.120 0.000 0.000 0.271 35 V C 1.061 177.014 176.094 -0.235 0.000 1.046 35 V CA 0.402 62.544 62.300 -0.263 0.000 0.945 35 V CB 0.988 32.710 31.823 -0.168 0.000 0.992 35 V HN 1.072 nan 8.190 nan 0.000 0.471 36 T N 2.272 116.582 114.554 -0.407 0.000 3.118 36 T HA 0.042 4.392 4.350 0.000 0.000 0.260 36 T C 1.432 176.077 174.700 -0.092 0.000 1.139 36 T CA 0.559 62.530 62.100 -0.215 0.000 1.085 36 T CB -0.184 68.522 68.868 -0.271 0.000 0.934 36 T HN 0.449 nan 8.240 nan 0.000 0.518 37 L N 1.586 122.733 121.223 -0.127 0.000 2.201 37 L HA 0.099 4.439 4.340 0.000 0.000 0.212 37 L C 1.091 177.951 176.870 -0.017 0.000 1.105 37 L CA 1.301 56.094 54.840 -0.078 0.000 0.775 37 L CB -0.330 41.669 42.059 -0.100 0.000 0.913 37 L HN 0.492 nan 8.230 nan 0.000 0.440 38 D N -3.666 116.740 120.400 0.010 0.000 2.969 38 D HA 0.040 4.680 4.640 0.000 0.000 0.317 38 D C 0.001 176.339 176.300 0.064 0.000 1.650 38 D CA -0.394 53.630 54.000 0.042 0.000 0.789 38 D CB -0.673 40.161 40.800 0.056 0.000 1.277 38 D HN 0.002 nan 8.370 nan 0.000 0.463 39 D N 1.330 121.789 120.400 0.099 0.000 2.708 39 D HA -0.280 4.360 4.640 0.000 0.000 0.236 39 D C 0.121 176.493 176.300 0.119 0.000 1.146 39 D CA 1.341 55.418 54.000 0.129 0.000 0.662 39 D CB -1.579 39.256 40.800 0.058 0.000 1.059 39 D HN 0.395 nan 8.370 nan 0.000 0.428 40 N N -0.956 117.830 118.700 0.144 0.000 2.725 40 N HA -0.238 4.502 4.740 0.000 0.000 0.249 40 N C 0.241 175.777 175.510 0.043 0.000 1.103 40 N CA 1.422 54.532 53.050 0.099 0.000 0.707 40 N CB -0.357 38.220 38.487 0.151 0.000 1.043 40 N HN 0.457 nan 8.380 nan 0.000 0.553 41 Q N -0.733 119.096 119.800 0.050 0.000 2.282 41 Q HA 0.301 4.641 4.340 0.000 0.000 0.206 41 Q C 1.281 177.338 176.000 0.096 0.000 0.878 41 Q CA 0.794 56.631 55.803 0.056 0.000 0.944 41 Q CB -0.056 28.717 28.738 0.058 0.000 1.100 41 Q HN 0.530 nan 8.270 nan 0.000 0.509 42 G N 2.605 111.463 108.800 0.097 0.000 2.338 42 G HA2 -0.245 3.715 3.960 0.000 0.000 0.296 42 G HA3 -0.245 3.715 3.960 0.000 0.000 0.296 42 G C 0.660 175.772 174.900 0.355 0.000 1.040 42 G CA 0.867 46.112 45.100 0.243 0.000 1.004 42 G HN 0.541 nan 8.290 nan 0.000 0.509 43 I N -4.549 116.182 120.570 0.268 0.000 4.624 43 I HA 0.410 4.580 4.170 0.000 0.000 0.327 43 I C 0.581 176.908 176.117 0.350 0.000 1.295 43 I CA -0.363 61.077 61.300 0.233 0.000 1.267 43 I CB 0.455 38.524 38.000 0.115 0.000 1.249 43 I HN -0.036 nan 8.210 nan 0.000 0.440 44 V N 3.376 123.451 119.914 0.270 0.000 2.465 44 V HA 0.194 4.314 4.120 0.000 0.000 0.279 44 V C 0.220 176.355 176.094 0.069 0.000 1.045 44 V CA -0.356 62.041 62.300 0.162 0.000 0.938 44 V CB 1.152 33.012 31.823 0.061 0.000 0.986 44 V HN 0.269 nan 8.190 nan 0.000 0.467 45 E N 2.974 123.128 120.200 -0.076 0.000 2.415 45 E HA 0.144 4.494 4.350 0.000 0.000 0.263 45 E C -0.542 175.913 176.600 -0.242 0.000 0.995 45 E CA -0.348 55.814 56.400 -0.396 0.000 0.915 45 E CB 0.989 30.515 29.700 -0.289 0.000 0.951 45 E HN 0.448 nan 8.360 nan 0.000 0.449 46 V N 5.875 125.624 119.914 -0.275 0.000 2.529 46 V HA 0.036 4.156 4.120 0.000 0.000 0.292 46 V C -1.889 174.119 176.094 -0.143 0.000 1.028 46 V CA -1.320 60.875 62.300 -0.174 0.000 1.074 46 V CB 0.208 31.938 31.823 -0.156 0.000 0.958 46 V HN 0.607 nan 8.190 nan 0.000 0.481 47 P HA 0.026 nan 4.420 nan 0.000 0.265 47 P C 0.426 177.680 177.300 -0.076 0.000 1.187 47 P CA 0.056 63.106 63.100 -0.084 0.000 0.766 47 P CB 0.482 32.140 31.700 -0.070 0.000 0.820 48 D N 2.256 122.617 120.400 -0.065 0.000 2.133 48 D HA -0.169 4.472 4.640 0.000 0.000 0.195 48 D C 1.650 177.924 176.300 -0.043 0.000 0.997 48 D CA 1.305 55.272 54.000 -0.054 0.000 0.840 48 D CB -0.452 40.322 40.800 -0.044 0.000 0.947 48 D HN 0.504 nan 8.370 nan 0.000 0.452 49 I N -2.171 118.376 120.570 -0.039 0.000 2.850 49 I HA -0.108 4.062 4.170 0.000 0.000 0.266 49 I C 1.465 177.564 176.117 -0.030 0.000 1.257 49 I CA 0.999 62.281 61.300 -0.031 0.000 1.465 49 I CB -0.289 37.694 38.000 -0.028 0.000 1.091 49 I HN -0.052 nan 8.210 nan 0.000 0.467 50 L N 0.212 121.410 121.223 -0.041 0.000 2.766 50 L HA 0.201 4.541 4.340 0.000 0.000 0.242 50 L C 2.180 179.033 176.870 -0.029 0.000 1.136 50 L CA -0.304 54.512 54.840 -0.040 0.000 0.933 50 L CB 0.239 42.259 42.059 -0.066 0.000 1.241 50 L HN 0.143 nan 8.230 nan 0.000 0.522 51 I N 0.611 121.162 120.570 -0.032 0.000 2.163 51 I HA -0.276 3.894 4.170 0.000 0.000 0.243 51 I C 2.028 178.150 176.117 0.007 0.000 1.085 51 I CA 1.590 62.876 61.300 -0.024 0.000 1.347 51 I CB -0.657 37.322 38.000 -0.034 0.000 1.044 51 I HN 0.292 nan 8.210 nan 0.000 0.408 52 D N 0.962 121.368 120.400 0.010 0.000 2.117 52 D HA -0.176 4.464 4.640 0.000 0.000 0.197 52 D C 1.798 178.126 176.300 0.045 0.000 0.987 52 D CA 1.254 55.270 54.000 0.027 0.000 0.829 52 D CB -0.262 40.548 40.800 0.018 0.000 0.961 52 D HN 0.285 nan 8.370 nan 0.000 0.460 53 D N -0.002 120.423 120.400 0.041 0.000 2.117 53 D HA -0.125 4.515 4.640 0.000 0.000 0.197 53 D C 2.028 178.398 176.300 0.116 0.000 0.987 53 D CA 0.426 54.465 54.000 0.064 0.000 0.829 53 D CB -0.337 40.491 40.800 0.046 0.000 0.961 53 D HN 0.201 nan 8.370 nan 0.000 0.460 54 M N -0.332 119.333 119.600 0.109 0.000 2.108 54 M HA -0.202 4.279 4.480 0.000 0.000 0.261 54 M C 1.626 178.042 176.300 0.193 0.000 1.066 54 M CA 1.301 56.710 55.300 0.181 0.000 1.107 54 M CB 0.029 32.678 32.600 0.082 0.000 1.356 54 M HN -0.070 nan 8.290 nan 0.000 0.406 55 M N 0.438 120.124 119.600 0.143 0.000 2.159 55 M HA -0.179 4.301 4.480 0.000 0.000 0.263 55 M C 1.554 177.970 176.300 0.193 0.000 1.063 55 M CA 1.592 57.013 55.300 0.202 0.000 1.110 55 M CB -1.644 31.040 32.600 0.140 0.000 1.374 55 M HN 0.257 nan 8.290 nan 0.000 0.411 56 D N 0.476 120.950 120.400 0.122 0.000 2.117 56 D HA -0.071 4.569 4.640 0.000 0.000 0.197 56 D C 2.006 178.348 176.300 0.068 0.000 0.987 56 D CA 1.730 55.778 54.000 0.079 0.000 0.829 56 D CB -0.130 40.706 40.800 0.060 0.000 0.961 56 D HN 0.330 nan 8.370 nan 0.000 0.460 57 A N 0.336 123.209 122.820 0.088 0.000 1.898 57 A HA -0.146 4.174 4.320 0.000 0.000 0.216 57 A C 2.076 179.663 177.584 0.005 0.000 1.181 57 A CA 0.864 52.894 52.037 -0.011 0.000 0.620 57 A CB -0.915 18.022 19.000 -0.104 0.000 0.819 57 A HN 0.243 nan 8.150 nan 0.000 0.442 58 F N 1.214 121.128 119.950 -0.060 0.000 2.126 58 F HA -0.149 4.377 4.527 -0.002 0.000 0.299 58 F C 2.018 177.801 175.800 -0.028 0.000 1.096 58 F CA 2.181 60.159 58.000 -0.037 0.000 1.255 58 F CB -0.388 38.626 39.000 0.024 0.000 0.997 58 F HN 0.375 nan 8.300 nan 0.000 0.479 59 E N -0.518 119.629 120.200 -0.090 0.000 2.158 59 E HA -0.021 4.329 4.350 0.000 0.000 0.191 59 E C 2.446 178.956 176.600 -0.149 0.000 0.982 59 E CA 0.815 57.085 56.400 -0.216 0.000 0.823 59 E CB -0.612 29.035 29.700 -0.088 0.000 0.766 59 E HN 0.523 nan 8.360 nan 0.000 0.468 60 G N 0.619 109.370 108.800 -0.082 0.000 2.464 60 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 60 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 60 G C 0.620 175.476 174.900 -0.073 0.000 1.138 60 G CA -0.059 45.002 45.100 -0.065 0.000 0.793 60 G HN 0.341 nan 8.290 nan 0.000 0.539 61 C N 2.325 121.570 119.300 -0.091 0.000 2.648 61 C HA 0.305 4.765 4.460 0.000 0.000 0.406 61 C C -0.217 174.731 174.990 -0.070 0.000 1.406 61 C CA -1.354 57.617 59.018 -0.078 0.000 1.610 61 C CB 0.754 28.443 27.740 -0.084 0.000 2.451 61 C HN 0.244 nan 8.230 nan 0.000 0.608 62 P HA -0.058 nan 4.420 nan 0.000 0.222 62 P C 1.357 178.636 177.300 -0.035 0.000 1.147 62 P CA 1.774 64.850 63.100 -0.042 0.000 0.790 62 P CB -0.007 31.676 31.700 -0.029 0.000 0.780 63 T N -5.985 108.552 114.554 -0.027 0.000 3.069 63 T HA 0.088 4.438 4.350 0.000 0.000 0.252 63 T C 0.323 175.017 174.700 -0.009 0.000 1.053 63 T CA -0.223 61.869 62.100 -0.014 0.000 0.964 63 T CB -0.737 68.130 68.868 -0.002 0.000 1.005 63 T HN -0.014 nan 8.240 nan 0.000 0.532 64 D N 0.948 121.332 120.400 -0.027 0.000 2.837 64 D HA -0.141 4.499 4.640 0.000 0.000 0.230 64 D C 0.702 177.026 176.300 0.039 0.000 1.152 64 D CA 0.890 54.882 54.000 -0.014 0.000 0.736 64 D CB -1.633 39.160 40.800 -0.011 0.000 1.084 64 D HN 0.501 nan 8.370 nan 0.000 0.429 65 S N -0.778 114.937 115.700 0.025 0.000 2.496 65 S HA 0.022 4.492 4.470 0.000 0.000 0.224 65 S C 1.103 175.732 174.600 0.049 0.000 0.996 65 S CA -0.057 58.165 58.200 0.037 0.000 0.927 65 S CB 0.709 63.923 63.200 0.023 0.000 0.774 65 S HN 0.325 nan 8.310 nan 0.000 0.524 66 I N 3.360 123.963 120.570 0.055 0.000 2.416 66 I HA 0.263 4.433 4.170 0.000 0.000 0.288 66 I C 0.136 176.410 176.117 0.262 0.000 1.051 66 I CA -0.132 61.221 61.300 0.089 0.000 1.375 66 I CB 0.400 38.412 38.000 0.020 0.000 1.407 66 I HN -0.025 nan 8.210 nan 0.000 0.516 67 K N 5.736 126.233 120.400 0.161 0.000 2.203 67 K HA 0.734 5.054 4.320 0.000 0.000 0.251 67 K C -0.877 175.782 176.600 0.099 0.000 0.944 67 K CA -0.835 55.579 56.287 0.211 0.000 0.829 67 K CB 2.829 35.446 32.500 0.195 0.000 1.125 67 K HN 0.249 nan 8.250 nan 0.000 0.430 68 V N 0.728 120.627 119.914 -0.025 0.000 2.686 68 V HA 0.732 4.853 4.120 0.000 0.000 0.306 68 V C -0.754 175.317 176.094 -0.037 0.000 1.065 68 V CA -0.803 61.411 62.300 -0.143 0.000 0.894 68 V CB 1.718 33.099 31.823 -0.736 0.000 1.004 68 V HN 0.976 nan 8.190 nan 0.000 0.424 69 A N 2.657 125.487 122.820 0.018 0.000 2.564 69 A HA 0.750 5.070 4.320 0.000 0.000 0.288 69 A C -0.223 177.264 177.584 -0.162 0.000 1.164 69 A CA -0.430 51.407 52.037 -0.333 0.000 0.712 69 A CB 1.658 20.045 19.000 -1.023 0.000 1.303 69 A HN 0.678 nan 8.150 nan 0.000 0.418 70 D N 0.236 120.466 120.400 -0.282 0.000 2.369 70 D HA 0.162 4.802 4.640 0.000 0.000 0.211 70 D C -0.292 176.032 176.300 0.041 0.000 1.077 70 D CA 0.790 54.753 54.000 -0.060 0.000 0.842 70 D CB 0.765 41.495 40.800 -0.116 0.000 0.947 70 D HN 0.594 nan 8.370 nan 0.000 0.509 71 E N 0.478 120.560 120.200 -0.196 0.000 2.367 71 E HA 0.342 4.692 4.350 0.000 0.000 0.273 71 E C -2.710 173.502 176.600 -0.646 0.000 0.903 71 E CA -2.157 54.055 56.400 -0.313 0.000 0.764 71 E CB 2.758 32.379 29.700 -0.132 0.000 1.252 71 E HN -0.207 nan 8.360 nan 0.000 0.446 72 P HA -0.016 nan 4.420 nan 0.000 0.267 72 P C -0.322 176.872 177.300 -0.176 0.000 1.200 72 P CA 0.326 63.032 63.100 -0.657 0.000 0.772 72 P CB 0.311 31.737 31.700 -0.458 0.000 0.855 73 F N 0.064 120.007 119.950 -0.012 0.000 2.664 73 F HA 0.012 4.543 4.527 0.006 0.000 0.296 73 F C 0.848 176.610 175.800 -0.063 0.000 1.125 73 F CA 0.443 58.450 58.000 0.013 0.000 1.444 73 F CB -0.594 38.455 39.000 0.080 0.000 1.114 73 F HN 0.248 nan 8.300 nan 0.000 0.576 74 D N 0.661 121.136 120.400 0.126 0.000 2.686 74 D HA -0.183 4.457 4.640 0.000 0.000 0.235 74 D C 1.565 177.902 176.300 0.061 0.000 1.160 74 D CA 1.250 55.283 54.000 0.054 0.000 0.645 74 D CB -1.375 39.423 40.800 -0.002 0.000 1.039 74 D HN 0.579 nan 8.370 nan 0.000 0.423 75 G N -0.301 108.556 108.800 0.095 0.000 2.225 75 G HA2 -0.326 3.634 3.960 0.000 0.000 0.254 75 G HA3 -0.326 3.634 3.960 0.000 0.000 0.254 75 G C -0.024 174.907 174.900 0.052 0.000 0.988 75 G CA 0.265 45.399 45.100 0.057 0.000 0.625 75 G HN 0.589 nan 8.290 nan 0.000 0.527 76 D N 1.182 121.631 120.400 0.082 0.000 2.412 76 D HA 0.475 5.116 4.640 0.000 0.000 0.224 76 D C -0.362 176.020 176.300 0.138 0.000 1.093 76 D CA -2.016 52.023 54.000 0.066 0.000 0.850 76 D CB 1.556 42.365 40.800 0.015 0.000 1.046 76 D HN 0.164 nan 8.370 nan 0.000 0.507 77 P HA -0.059 nan 4.420 nan 0.000 0.230 77 P C 0.090 177.499 177.300 0.182 0.000 1.158 77 P CA 0.563 63.688 63.100 0.041 0.000 0.769 77 P CB 0.473 32.160 31.700 -0.021 0.000 0.807 78 N N -0.125 118.653 118.700 0.130 0.000 2.238 78 N HA 0.040 4.780 4.740 0.000 0.000 0.222 78 N C 1.474 177.002 175.510 0.031 0.000 1.133 78 N CA -0.115 53.001 53.050 0.109 0.000 0.854 78 N CB 0.304 38.827 38.487 0.060 0.000 1.041 78 N HN 0.260 nan 8.380 nan 0.000 0.510 79 K N 0.781 121.152 120.400 -0.049 0.000 2.113 79 K HA -0.072 4.249 4.320 0.000 0.000 0.208 79 K C 0.256 176.504 176.600 -0.587 0.000 1.047 79 K CA 1.408 57.441 56.287 -0.423 0.000 0.928 79 K CB -0.034 32.005 32.500 -0.769 0.000 0.716 79 K HN 0.043 nan 8.250 nan 0.000 0.446 80 F N 1.292 121.267 119.950 0.043 0.000 2.668 80 F HA 0.270 4.797 4.527 0.000 0.000 0.297 80 F C 0.204 176.035 175.800 0.052 0.000 1.124 80 F CA -0.577 57.429 58.000 0.009 0.000 1.353 80 F CB 0.359 39.331 39.000 -0.045 0.000 0.992 80 F HN -0.076 nan 8.300 nan 0.000 0.524 81 E N 0.000 120.285 120.200 0.142 0.000 0.000 81 E HA 0.000 4.350 4.350 0.000 0.000 0.000 81 E CA 0.000 56.474 56.400 0.123 0.000 0.000 81 E CB 0.000 29.767 29.700 0.112 0.000 0.000 81 E HN 0.000 nan 8.360 nan 0.000 0.000