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_C 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 0.000 177.127 177.300 -0.288 0.000 1.155 1 P CA 0.000 62.974 63.100 -0.209 0.000 0.800 1 P CB 0.000 31.539 31.700 -0.268 0.000 0.726 2 K N 0.699 120.849 120.400 -0.417 0.000 2.316 2 K HA 0.634 4.935 4.320 -0.032 0.000 0.251 2 K C -1.065 175.228 176.600 -0.512 0.000 0.934 2 K CA -0.416 55.675 56.287 -0.326 0.000 0.802 2 K CB 1.912 34.302 32.500 -0.183 0.000 1.171 2 K HN 0.520 nan 8.250 nan 0.000 0.426 3 Y N -0.652 119.673 120.300 0.042 0.000 2.536 3 Y HA 0.502 5.107 4.550 0.092 0.000 0.347 3 Y C 0.593 176.673 175.900 0.301 0.000 1.000 3 Y CA -0.695 57.508 58.100 0.170 0.000 1.051 3 Y CB 2.580 41.185 38.460 0.242 0.000 1.259 3 Y HN 0.508 nan 8.280 nan 0.000 0.468 4 T N 2.872 117.644 114.554 0.363 0.000 2.883 4 T HA 0.791 5.121 4.350 -0.032 0.000 0.301 4 T C -1.822 172.854 174.700 -0.040 0.000 1.158 4 T CA -0.494 61.709 62.100 0.172 0.000 1.007 4 T CB 1.235 70.175 68.868 0.121 0.000 1.186 4 T HN 0.676 nan 8.240 nan 0.000 0.499 5 I N 1.886 122.328 120.570 -0.213 0.000 2.947 5 I HA 0.628 4.779 4.170 -0.032 0.000 0.301 5 I C -1.745 174.297 176.117 -0.126 0.000 1.453 5 I CA -0.845 60.303 61.300 -0.254 0.000 0.984 5 I CB 1.991 39.605 38.000 -0.644 0.000 1.333 5 I HN 0.479 nan 8.210 nan 0.000 0.475 6 V N 3.954 123.850 119.914 -0.029 0.000 2.435 6 V HA 0.325 4.426 4.120 -0.032 0.000 0.290 6 V C -0.554 175.534 176.094 -0.010 0.000 1.030 6 V CA -0.448 61.858 62.300 0.010 0.000 0.881 6 V CB 1.494 33.363 31.823 0.076 0.000 0.983 6 V HN 0.618 nan 8.190 nan 0.000 0.445 7 D N 4.063 124.460 120.400 -0.004 0.000 2.374 7 D HA 0.154 4.775 4.640 -0.032 0.000 0.240 7 D C 1.008 177.324 176.300 0.027 0.000 1.229 7 D CA -0.085 53.921 54.000 0.009 0.000 0.895 7 D CB 1.001 41.815 40.800 0.022 0.000 1.046 7 D HN 0.496 nan 8.370 nan 0.000 0.498 8 K N 2.263 122.683 120.400 0.034 0.000 2.362 8 K HA -0.066 4.235 4.320 -0.032 0.000 0.200 8 K C 1.334 177.956 176.600 0.036 0.000 1.046 8 K CA 0.680 56.995 56.287 0.046 0.000 0.952 8 K CB 0.517 33.047 32.500 0.051 0.000 0.753 8 K HN 0.515 nan 8.250 nan 0.000 0.466 9 E N 0.083 120.300 120.200 0.027 0.000 2.112 9 E HA -0.097 4.234 4.350 -0.032 0.000 0.190 9 E C 1.769 178.383 176.600 0.023 0.000 0.979 9 E CA 1.537 57.951 56.400 0.023 0.000 0.814 9 E CB 0.123 29.835 29.700 0.019 0.000 0.762 9 E HN 0.389 nan 8.360 nan 0.000 0.460 10 T N -1.539 113.030 114.554 0.024 0.000 3.081 10 T HA 0.038 4.369 4.350 -0.032 0.000 0.250 10 T C 1.137 175.849 174.700 0.021 0.000 1.100 10 T CA -0.337 61.775 62.100 0.021 0.000 1.038 10 T CB -0.485 68.396 68.868 0.023 0.000 0.962 10 T HN 0.069 nan 8.240 nan 0.000 0.516 11 C N 3.413 122.731 119.300 0.029 0.000 2.648 11 C HA 0.497 4.938 4.460 -0.032 0.000 0.419 11 C C 1.443 176.451 174.990 0.031 0.000 1.352 11 C CA -1.074 57.965 59.018 0.034 0.000 1.816 11 C CB -1.445 26.329 27.740 0.057 0.000 2.598 11 C HN 0.707 nan 8.230 nan 0.000 0.598 12 I N 4.208 124.791 120.570 0.022 0.000 3.762 12 I HA 0.442 4.592 4.170 -0.032 0.000 0.333 12 I C 1.011 177.132 176.117 0.006 0.000 1.566 12 I CA 0.223 61.530 61.300 0.012 0.000 1.129 12 I CB -0.518 37.484 38.000 0.003 0.000 1.218 12 I HN 0.891 nan 8.210 nan 0.000 0.456 13 A N 0.075 122.908 122.820 0.022 0.000 2.872 13 A HA -0.221 4.080 4.320 -0.032 0.000 0.273 13 A C 1.467 179.027 177.584 -0.041 0.000 1.442 13 A CA 0.945 52.980 52.037 -0.004 0.000 0.801 13 A CB -2.598 16.381 19.000 -0.034 0.000 1.031 13 A HN 0.773 nan 8.150 nan 0.000 0.582 14 C N -1.711 117.583 119.300 -0.010 0.000 2.429 14 C HA 0.301 4.742 4.460 -0.032 0.000 0.277 14 C C 2.712 177.685 174.990 -0.028 0.000 1.262 14 C CA 1.364 60.370 59.018 -0.020 0.000 1.733 14 C CB -1.265 26.469 27.740 -0.010 0.000 2.010 14 C HN 2.463 nan 8.230 nan 0.000 0.483 15 G N -0.482 108.328 108.800 0.017 0.000 2.157 15 G HA2 -0.172 3.769 3.960 -0.032 0.000 0.248 15 G HA3 -0.172 3.769 3.960 -0.032 0.000 0.248 15 G C 0.875 175.835 174.900 0.100 0.000 0.979 15 G CA 0.584 45.711 45.100 0.044 0.000 0.650 15 G HN 0.783 nan 8.290 nan 0.000 0.529 16 A N -0.079 122.771 122.820 0.050 0.000 1.968 16 A HA 0.166 4.466 4.320 -0.032 0.000 0.217 16 A C 2.843 180.441 177.584 0.023 0.000 1.169 16 A CA 2.459 54.512 52.037 0.026 0.000 0.638 16 A CB -1.071 17.924 19.000 -0.009 0.000 0.812 16 A HN 1.745 nan 8.150 nan 0.000 0.446 17 C N -1.540 117.753 119.300 -0.011 0.000 2.453 17 C HA 0.135 4.575 4.460 -0.032 0.000 0.277 17 C C 2.721 177.725 174.990 0.024 0.000 1.262 17 C CA 0.681 59.613 59.018 -0.144 0.000 1.718 17 C CB -1.624 25.844 27.740 -0.453 0.000 2.031 17 C HN 0.487 nan 8.230 nan 0.000 0.480 18 G N 0.550 109.417 108.800 0.112 0.000 2.422 18 G HA2 0.168 4.109 3.960 -0.032 0.000 0.218 18 G HA3 0.168 4.109 3.960 -0.032 0.000 0.218 18 G C 1.944 176.926 174.900 0.136 0.000 1.140 18 G CA 1.071 46.230 45.100 0.098 0.000 0.775 18 G HN 0.872 nan 8.290 nan 0.000 0.545 19 A N 1.002 123.910 122.820 0.146 0.000 1.930 19 A HA 0.376 4.676 4.320 -0.032 0.000 0.217 19 A C 2.712 180.340 177.584 0.072 0.000 1.175 19 A CA 2.031 54.126 52.037 0.097 0.000 0.627 19 A CB -0.532 18.513 19.000 0.076 0.000 0.815 19 A HN 0.659 nan 8.150 nan 0.000 0.443 20 A N -1.260 121.603 122.820 0.072 0.000 1.975 20 A HA 0.524 4.824 4.320 -0.032 0.000 0.215 20 A C 1.324 178.960 177.584 0.087 0.000 1.170 20 A CA 1.368 53.445 52.037 0.067 0.000 0.656 20 A CB -0.236 18.799 19.000 0.058 0.000 0.821 20 A HN 1.343 nan 8.150 nan 0.000 0.449 21 A N -0.594 122.303 122.820 0.128 0.000 3.409 21 A HA 0.553 4.853 4.320 -0.032 0.000 0.282 21 A C -1.787 175.846 177.584 0.081 0.000 1.064 21 A CA -0.587 51.527 52.037 0.128 0.000 0.889 21 A CB 0.417 19.566 19.000 0.248 0.000 1.251 21 A HN 0.132 nan 8.150 nan 0.000 0.538 22 P HA -0.148 nan 4.420 nan 0.000 0.221 22 P C 0.240 177.495 177.300 -0.075 0.000 1.145 22 P CA 1.121 64.213 63.100 -0.014 0.000 0.795 22 P CB 0.274 31.978 31.700 0.008 0.000 0.775 23 D N -0.933 119.419 120.400 -0.080 0.000 2.349 23 D HA 0.119 4.740 4.640 -0.032 0.000 0.224 23 D C 1.779 177.959 176.300 -0.201 0.000 1.029 23 D CA 0.449 54.382 54.000 -0.113 0.000 0.879 23 D CB 0.399 41.151 40.800 -0.080 0.000 0.906 23 D HN 0.341 nan 8.370 nan 0.000 0.528 24 I N -1.339 119.051 120.570 -0.300 0.000 3.673 24 I HA 0.005 4.156 4.170 -0.032 0.000 0.281 24 I C -0.168 175.473 176.117 -0.792 0.000 1.182 24 I CA 0.100 61.049 61.300 -0.586 0.000 1.391 24 I CB 0.558 38.050 38.000 -0.846 0.000 1.383 24 I HN -0.218 nan 8.210 nan 0.000 0.456 25 Y N 1.145 121.287 120.300 -0.263 0.000 2.364 25 Y HA 0.576 5.105 4.550 -0.035 0.000 0.340 25 Y C -0.390 175.159 175.900 -0.584 0.000 0.975 25 Y CA -0.866 56.986 58.100 -0.414 0.000 1.089 25 Y CB 1.332 39.601 38.460 -0.318 0.000 1.192 25 Y HN -0.096 nan 8.280 nan 0.000 0.454 26 D N 0.392 120.364 120.400 -0.715 0.000 2.781 26 D HA 0.426 5.047 4.640 -0.032 0.000 0.295 26 D C -1.753 174.064 176.300 -0.804 0.000 1.143 26 D CA -0.874 52.672 54.000 -0.757 0.000 1.076 26 D CB 1.559 42.100 40.800 -0.431 0.000 1.444 26 D HN 0.391 nan 8.370 nan 0.000 0.567 27 Y N 0.182 120.561 120.300 0.133 0.000 2.446 27 Y HA 0.294 4.827 4.550 -0.028 0.000 0.345 27 Y C 0.438 176.540 175.900 0.335 0.000 0.984 27 Y CA -1.042 57.203 58.100 0.242 0.000 1.058 27 Y CB 1.380 39.913 38.460 0.122 0.000 1.220 27 Y HN 0.220 nan 8.280 nan 0.000 0.455 28 D N 0.250 120.895 120.400 0.409 0.000 2.440 28 D HA -0.021 4.599 4.640 -0.032 0.000 0.269 28 D C 0.992 177.372 176.300 0.133 0.000 1.249 28 D CA -0.368 53.727 54.000 0.158 0.000 1.055 28 D CB 0.434 41.226 40.800 -0.014 0.000 1.104 28 D HN 0.650 nan 8.370 nan 0.000 0.561 29 E N -0.630 119.604 120.200 0.056 0.000 2.409 29 E HA -0.164 4.166 4.350 -0.032 0.000 0.198 29 E C -0.135 176.491 176.600 0.045 0.000 1.024 29 E CA 0.816 57.244 56.400 0.048 0.000 0.861 29 E CB -0.374 29.338 29.700 0.019 0.000 0.788 29 E HN 0.489 nan 8.360 nan 0.000 0.521 30 D N 0.444 120.875 120.400 0.052 0.000 2.424 30 D HA 0.163 4.783 4.640 -0.032 0.000 0.220 30 D C 0.764 177.096 176.300 0.054 0.000 1.150 30 D CA 0.469 54.494 54.000 0.041 0.000 0.831 30 D CB 0.745 41.564 40.800 0.032 0.000 0.981 30 D HN 0.375 nan 8.370 nan 0.000 0.500 31 G N 1.369 110.220 108.800 0.084 0.000 2.168 31 G HA2 -0.259 3.682 3.960 -0.032 0.000 0.263 31 G HA3 -0.259 3.682 3.960 -0.032 0.000 0.263 31 G C 0.330 175.323 174.900 0.156 0.000 0.977 31 G CA -0.199 44.944 45.100 0.070 0.000 0.659 31 G HN 0.274 nan 8.290 nan 0.000 0.533 32 I N 1.355 122.047 120.570 0.203 0.000 2.396 32 I HA 0.642 4.793 4.170 -0.032 0.000 0.292 32 I C 1.104 177.428 176.117 0.345 0.000 0.999 32 I CA -0.860 60.574 61.300 0.223 0.000 1.310 32 I CB 0.739 38.819 38.000 0.134 0.000 1.404 32 I HN 0.317 nan 8.210 nan 0.000 0.496 33 A N 7.075 130.090 122.820 0.325 0.000 2.366 33 A HA 0.554 4.855 4.320 -0.032 0.000 0.249 33 A C -0.738 176.989 177.584 0.237 0.000 1.084 33 A CA 0.118 52.278 52.037 0.204 0.000 0.794 33 A CB 0.328 19.381 19.000 0.089 0.000 1.034 33 A HN 0.746 nan 8.150 nan 0.000 0.491 34 Y N -2.438 117.868 120.300 0.011 0.000 2.641 34 Y HA 0.543 5.069 4.550 -0.040 0.000 0.333 34 Y C -1.194 174.719 175.900 0.022 0.000 1.174 34 Y CA -1.528 56.589 58.100 0.027 0.000 1.057 34 Y CB 0.453 38.916 38.460 0.005 0.000 1.322 34 Y HN 0.402 nan 8.280 nan 0.000 0.457 35 V N 2.759 122.649 119.914 -0.040 0.000 2.408 35 V HA 0.167 4.268 4.120 -0.032 0.000 0.267 35 V C 1.131 177.110 176.094 -0.191 0.000 1.047 35 V CA 0.488 62.656 62.300 -0.219 0.000 0.937 35 V CB 0.856 32.606 31.823 -0.122 0.000 0.999 35 V HN 1.095 nan 8.190 nan 0.000 0.472 36 T N 2.486 116.819 114.554 -0.369 0.000 2.995 36 T HA -0.032 4.298 4.350 -0.032 0.000 0.269 36 T C 1.577 176.239 174.700 -0.063 0.000 1.091 36 T CA 0.737 62.735 62.100 -0.171 0.000 1.128 36 T CB -0.221 68.507 68.868 -0.233 0.000 0.891 36 T HN 0.436 nan 8.240 nan 0.000 0.492 37 L N 1.826 122.982 121.223 -0.112 0.000 2.127 37 L HA -0.007 4.314 4.340 -0.032 0.000 0.211 37 L C 1.292 178.159 176.870 -0.005 0.000 1.089 37 L CA 1.670 56.471 54.840 -0.064 0.000 0.757 37 L CB -0.516 41.492 42.059 -0.086 0.000 0.899 37 L HN 0.532 nan 8.230 nan 0.000 0.434 38 D N -3.868 116.544 120.400 0.021 0.000 2.881 38 D HA 0.056 4.677 4.640 -0.032 0.000 0.325 38 D C 0.045 176.388 176.300 0.072 0.000 1.621 38 D CA -0.395 53.635 54.000 0.050 0.000 0.785 38 D CB -0.496 40.343 40.800 0.065 0.000 1.233 38 D HN 0.008 nan 8.370 nan 0.000 0.447 39 D N 1.299 121.766 120.400 0.110 0.000 2.708 39 D HA -0.282 4.338 4.640 -0.032 0.000 0.236 39 D C 0.076 176.455 176.300 0.132 0.000 1.146 39 D CA 1.345 55.431 54.000 0.144 0.000 0.662 39 D CB -1.566 39.270 40.800 0.060 0.000 1.059 39 D HN 0.404 nan 8.370 nan 0.000 0.428 40 N N -1.078 117.714 118.700 0.153 0.000 2.747 40 N HA -0.226 4.495 4.740 -0.032 0.000 0.249 40 N C 0.283 175.825 175.510 0.054 0.000 1.107 40 N CA 1.365 54.480 53.050 0.108 0.000 0.707 40 N CB -0.427 38.150 38.487 0.150 0.000 1.054 40 N HN 0.429 nan 8.380 nan 0.000 0.555 41 Q N -0.738 119.098 119.800 0.060 0.000 2.282 41 Q HA 0.303 4.624 4.340 -0.032 0.000 0.206 41 Q C 1.363 177.424 176.000 0.102 0.000 0.878 41 Q CA 0.841 56.681 55.803 0.062 0.000 0.944 41 Q CB -0.048 28.724 28.738 0.057 0.000 1.100 41 Q HN 0.533 nan 8.270 nan 0.000 0.509 42 G N 2.559 111.430 108.800 0.118 0.000 2.273 42 G HA2 -0.252 3.689 3.960 -0.032 0.000 0.280 42 G HA3 -0.252 3.689 3.960 -0.032 0.000 0.280 42 G C 0.664 175.744 174.900 0.300 0.000 1.047 42 G CA 0.856 46.117 45.100 0.270 0.000 0.869 42 G HN 0.548 nan 8.290 nan 0.000 0.502 43 I N -4.288 116.414 120.570 0.219 0.000 4.327 43 I HA 0.483 4.634 4.170 -0.032 0.000 0.331 43 I C 0.353 176.654 176.117 0.306 0.000 1.348 43 I CA -0.439 60.958 61.300 0.161 0.000 1.152 43 I CB 0.663 38.708 38.000 0.074 0.000 1.151 43 I HN -0.051 nan 8.210 nan 0.000 0.410 44 V N 2.743 122.834 119.914 0.295 0.000 2.427 44 V HA 0.221 4.321 4.120 -0.032 0.000 0.286 44 V C 0.265 176.444 176.094 0.141 0.000 1.034 44 V CA -0.416 62.003 62.300 0.199 0.000 0.893 44 V CB 1.562 33.436 31.823 0.085 0.000 0.982 44 V HN 0.295 nan 8.190 nan 0.000 0.452 45 E N 3.481 123.675 120.200 -0.009 0.000 2.376 45 E HA 0.167 4.498 4.350 -0.032 0.000 0.266 45 E C -0.655 175.818 176.600 -0.212 0.000 1.009 45 E CA -0.453 55.741 56.400 -0.344 0.000 0.902 45 E CB 1.130 30.658 29.700 -0.287 0.000 0.972 45 E HN 0.506 nan 8.360 nan 0.000 0.439 46 V N 7.231 126.997 119.914 -0.246 0.000 2.529 46 V HA 0.070 4.171 4.120 -0.032 0.000 0.292 46 V C -1.948 174.065 176.094 -0.135 0.000 1.028 46 V CA -1.196 61.008 62.300 -0.159 0.000 1.074 46 V CB 0.512 32.249 31.823 -0.144 0.000 0.958 46 V HN 0.786 nan 8.190 nan 0.000 0.481 47 P HA -0.009 nan 4.420 nan 0.000 0.264 47 P C 0.632 177.888 177.300 -0.073 0.000 1.183 47 P CA 0.184 63.236 63.100 -0.080 0.000 0.763 47 P CB 0.500 32.160 31.700 -0.067 0.000 0.807 48 D N 2.462 122.824 120.400 -0.064 0.000 2.149 48 D HA -0.194 4.427 4.640 -0.032 0.000 0.198 48 D C 1.469 177.743 176.300 -0.042 0.000 0.990 48 D CA 1.055 55.023 54.000 -0.054 0.000 0.839 48 D CB -0.412 40.361 40.800 -0.045 0.000 0.948 48 D HN 0.352 nan 8.370 nan 0.000 0.460 49 I N -0.367 120.180 120.570 -0.039 0.000 2.700 49 I HA -0.105 4.046 4.170 -0.032 0.000 0.261 49 I C 1.236 177.335 176.117 -0.030 0.000 1.219 49 I CA 1.037 62.319 61.300 -0.030 0.000 1.463 49 I CB 0.172 38.155 38.000 -0.028 0.000 1.092 49 I HN 0.091 nan 8.210 nan 0.000 0.452 50 L N -0.293 120.905 121.223 -0.042 0.000 2.693 50 L HA 0.148 4.469 4.340 -0.032 0.000 0.235 50 L C 1.834 178.686 176.870 -0.031 0.000 1.127 50 L CA -0.387 54.428 54.840 -0.040 0.000 0.914 50 L CB -0.031 41.989 42.059 -0.065 0.000 1.193 50 L HN 0.135 nan 8.230 nan 0.000 0.502 51 I N 0.584 121.134 120.570 -0.033 0.000 2.226 51 I HA -0.263 3.888 4.170 -0.032 0.000 0.245 51 I C 2.022 178.141 176.117 0.004 0.000 1.100 51 I CA 1.552 62.837 61.300 -0.026 0.000 1.374 51 I CB -0.601 37.377 38.000 -0.037 0.000 1.057 51 I HN 0.306 nan 8.210 nan 0.000 0.413 52 D N 0.903 121.308 120.400 0.008 0.000 2.117 52 D HA -0.174 4.447 4.640 -0.032 0.000 0.197 52 D C 1.769 178.096 176.300 0.044 0.000 0.987 52 D CA 1.211 55.226 54.000 0.025 0.000 0.829 52 D CB -0.242 40.568 40.800 0.017 0.000 0.961 52 D HN 0.283 nan 8.370 nan 0.000 0.460 53 D N 0.180 120.605 120.400 0.040 0.000 2.117 53 D HA -0.135 4.486 4.640 -0.032 0.000 0.197 53 D C 2.034 178.405 176.300 0.118 0.000 0.987 53 D CA 0.450 54.489 54.000 0.065 0.000 0.829 53 D CB -0.345 40.483 40.800 0.046 0.000 0.961 53 D HN 0.194 nan 8.370 nan 0.000 0.460 54 M N -0.303 119.363 119.600 0.111 0.000 2.080 54 M HA -0.200 4.261 4.480 -0.032 0.000 0.260 54 M C 1.647 178.062 176.300 0.191 0.000 1.068 54 M CA 1.338 56.747 55.300 0.181 0.000 1.109 54 M CB 0.030 32.677 32.600 0.078 0.000 1.342 54 M HN -0.061 nan 8.290 nan 0.000 0.405 55 M N 0.154 119.837 119.600 0.138 0.000 2.229 55 M HA -0.161 4.299 4.480 -0.032 0.000 0.264 55 M C 1.490 177.904 176.300 0.190 0.000 1.063 55 M CA 1.455 56.872 55.300 0.195 0.000 1.114 55 M CB -1.595 31.085 32.600 0.134 0.000 1.387 55 M HN 0.249 nan 8.290 nan 0.000 0.420 56 D N 0.696 121.171 120.400 0.124 0.000 2.117 56 D HA -0.065 4.556 4.640 -0.032 0.000 0.197 56 D C 2.028 178.373 176.300 0.075 0.000 0.987 56 D CA 1.673 55.723 54.000 0.084 0.000 0.829 56 D CB -0.095 40.743 40.800 0.065 0.000 0.961 56 D HN 0.323 nan 8.370 nan 0.000 0.460 57 A N 0.387 123.266 122.820 0.098 0.000 1.898 57 A HA -0.152 4.149 4.320 -0.032 0.000 0.216 57 A C 2.078 179.673 177.584 0.019 0.000 1.181 57 A CA 0.853 52.892 52.037 0.003 0.000 0.620 57 A CB -0.938 18.016 19.000 -0.077 0.000 0.819 57 A HN 0.229 nan 8.150 nan 0.000 0.442 58 F N 0.985 120.904 119.950 -0.052 0.000 2.126 58 F HA -0.171 4.341 4.527 -0.024 0.000 0.299 58 F C 2.136 177.920 175.800 -0.026 0.000 1.096 58 F CA 2.139 60.120 58.000 -0.033 0.000 1.255 58 F CB -0.327 38.688 39.000 0.024 0.000 0.997 58 F HN 0.458 nan 8.300 nan 0.000 0.479 59 E N -0.650 119.502 120.200 -0.079 0.000 2.112 59 E HA -0.048 4.282 4.350 -0.032 0.000 0.190 59 E C 2.401 178.921 176.600 -0.133 0.000 0.979 59 E CA 0.858 57.145 56.400 -0.187 0.000 0.814 59 E CB -0.599 29.061 29.700 -0.067 0.000 0.762 59 E HN 0.468 nan 8.360 nan 0.000 0.460 60 G N 0.711 109.467 108.800 -0.073 0.000 2.484 60 G HA2 -0.191 3.750 3.960 -0.032 0.000 0.218 60 G HA3 -0.191 3.750 3.960 -0.032 0.000 0.218 60 G C 0.602 175.460 174.900 -0.070 0.000 1.130 60 G CA 0.332 45.397 45.100 -0.059 0.000 0.784 60 G HN 0.378 nan 8.290 nan 0.000 0.543 61 C N 3.243 122.488 119.300 -0.091 0.000 2.657 61 C HA 0.329 4.770 4.460 -0.032 0.000 0.404 61 C C 0.201 175.146 174.990 -0.074 0.000 1.369 61 C CA -1.474 57.496 59.018 -0.080 0.000 1.665 61 C CB 0.843 28.531 27.740 -0.087 0.000 2.453 61 C HN 0.315 nan 8.230 nan 0.000 0.599 62 P HA -0.052 nan 4.420 nan 0.000 0.226 62 P C 1.016 178.293 177.300 -0.039 0.000 1.153 62 P CA 1.649 64.721 63.100 -0.046 0.000 0.777 62 P CB -0.143 31.538 31.700 -0.033 0.000 0.794 63 T N -5.210 109.325 114.554 -0.032 0.000 3.069 63 T HA 0.118 4.449 4.350 -0.032 0.000 0.252 63 T C 0.449 175.140 174.700 -0.015 0.000 1.053 63 T CA -0.218 61.871 62.100 -0.018 0.000 0.964 63 T CB -0.710 68.154 68.868 -0.006 0.000 1.005 63 T HN -0.068 nan 8.240 nan 0.000 0.532 64 D N 0.964 121.342 120.400 -0.036 0.000 2.811 64 D HA -0.146 4.475 4.640 -0.032 0.000 0.231 64 D C 0.798 177.116 176.300 0.029 0.000 1.157 64 D CA 0.910 54.894 54.000 -0.027 0.000 0.716 64 D CB -1.600 39.187 40.800 -0.023 0.000 1.077 64 D HN 0.492 nan 8.370 nan 0.000 0.428 65 S N -0.792 114.916 115.700 0.014 0.000 2.489 65 S HA 0.013 4.463 4.470 -0.032 0.000 0.228 65 S C 1.113 175.730 174.600 0.030 0.000 0.995 65 S CA 0.002 58.216 58.200 0.024 0.000 0.934 65 S CB 0.685 63.891 63.200 0.011 0.000 0.771 65 S HN 0.328 nan 8.310 nan 0.000 0.522 66 I N 3.317 123.909 120.570 0.037 0.000 2.371 66 I HA 0.263 4.414 4.170 -0.032 0.000 0.290 66 I C 0.055 176.327 176.117 0.259 0.000 1.028 66 I CA -0.127 61.212 61.300 0.066 0.000 1.345 66 I CB 0.528 38.517 38.000 -0.019 0.000 1.407 66 I HN -0.024 nan 8.210 nan 0.000 0.501 67 K N 5.867 126.357 120.400 0.151 0.000 2.203 67 K HA 0.713 5.014 4.320 -0.032 0.000 0.251 67 K C -0.848 175.815 176.600 0.104 0.000 0.944 67 K CA -0.815 55.593 56.287 0.202 0.000 0.829 67 K CB 2.852 35.422 32.500 0.117 0.000 1.125 67 K HN 0.243 nan 8.250 nan 0.000 0.430 68 V N 0.790 120.686 119.914 -0.031 0.000 2.638 68 V HA 0.767 4.868 4.120 -0.032 0.000 0.306 68 V C -0.647 175.432 176.094 -0.026 0.000 1.052 68 V CA -0.807 61.413 62.300 -0.133 0.000 0.885 68 V CB 1.718 33.092 31.823 -0.748 0.000 0.999 68 V HN 0.976 nan 8.190 nan 0.000 0.424 69 A N 2.527 125.340 122.820 -0.011 0.000 2.564 69 A HA 0.734 5.035 4.320 -0.032 0.000 0.288 69 A C -0.199 177.272 177.584 -0.188 0.000 1.164 69 A CA -0.427 51.378 52.037 -0.386 0.000 0.712 69 A CB 1.623 19.941 19.000 -1.138 0.000 1.303 69 A HN 0.675 nan 8.150 nan 0.000 0.418 70 D N 0.176 120.409 120.400 -0.277 0.000 2.349 70 D HA 0.151 4.772 4.640 -0.032 0.000 0.214 70 D C -0.363 175.999 176.300 0.102 0.000 1.063 70 D CA 0.763 54.727 54.000 -0.059 0.000 0.847 70 D CB 0.713 41.445 40.800 -0.112 0.000 0.933 70 D HN 0.453 nan 8.370 nan 0.000 0.513 71 E N 0.443 120.604 120.200 -0.064 0.000 2.367 71 E HA 0.382 4.712 4.350 -0.032 0.000 0.273 71 E C -2.627 173.675 176.600 -0.496 0.000 0.903 71 E CA -2.177 54.131 56.400 -0.153 0.000 0.764 71 E CB 2.234 31.923 29.700 -0.020 0.000 1.252 71 E HN -0.195 nan 8.360 nan 0.000 0.446 72 P HA 0.058 nan 4.420 nan 0.000 0.267 72 P C 0.239 177.400 177.300 -0.232 0.000 1.200 72 P CA 0.239 62.924 63.100 -0.691 0.000 0.772 72 P CB 0.259 31.663 31.700 -0.493 0.000 0.855 73 F N -0.024 119.903 119.950 -0.039 0.000 2.664 73 F HA 0.005 4.471 4.527 -0.100 0.000 0.296 73 F C 0.864 176.616 175.800 -0.081 0.000 1.125 73 F CA 0.506 58.505 58.000 -0.003 0.000 1.444 73 F CB -0.537 38.508 39.000 0.074 0.000 1.114 73 F HN 0.251 nan 8.300 nan 0.000 0.576 74 D N 0.721 121.180 120.400 0.098 0.000 2.689 74 D HA -0.184 4.437 4.640 -0.032 0.000 0.237 74 D C 1.558 177.888 176.300 0.050 0.000 1.148 74 D CA 1.196 55.216 54.000 0.033 0.000 0.656 74 D CB -1.353 39.431 40.800 -0.025 0.000 1.050 74 D HN 0.580 nan 8.370 nan 0.000 0.426 75 G N -0.078 108.773 108.800 0.085 0.000 2.212 75 G HA2 -0.339 3.601 3.960 -0.032 0.000 0.266 75 G HA3 -0.339 3.601 3.960 -0.032 0.000 0.266 75 G C -0.001 174.928 174.900 0.049 0.000 0.978 75 G CA 0.389 45.522 45.100 0.054 0.000 0.632 75 G HN 0.596 nan 8.290 nan 0.000 0.537 76 D N 0.709 121.158 120.400 0.082 0.000 2.427 76 D HA 0.479 5.100 4.640 -0.032 0.000 0.226 76 D C -0.450 175.930 176.300 0.133 0.000 1.076 76 D CA -2.066 51.974 54.000 0.067 0.000 0.849 76 D CB 1.620 42.433 40.800 0.021 0.000 1.052 76 D HN 0.142 nan 8.370 nan 0.000 0.515 77 P HA -0.053 nan 4.420 nan 0.000 0.230 77 P C -0.177 177.218 177.300 0.158 0.000 1.158 77 P CA 0.625 63.725 63.100 0.001 0.000 0.769 77 P CB 0.289 31.960 31.700 -0.048 0.000 0.807 78 N N -0.250 118.528 118.700 0.129 0.000 2.238 78 N HA 0.091 4.812 4.740 -0.032 0.000 0.222 78 N C 1.488 177.034 175.510 0.061 0.000 1.133 78 N CA -0.302 52.820 53.050 0.121 0.000 0.854 78 N CB 0.026 38.553 38.487 0.067 0.000 1.041 78 N HN 0.077 nan 8.380 nan 0.000 0.510 79 K N 0.788 121.194 120.400 0.011 0.000 2.113 79 K HA -0.110 4.191 4.320 -0.032 0.000 0.208 79 K C 0.112 176.405 176.600 -0.511 0.000 1.047 79 K CA 1.413 57.492 56.287 -0.346 0.000 0.928 79 K CB -0.061 32.040 32.500 -0.666 0.000 0.716 79 K HN 0.205 nan 8.250 nan 0.000 0.446 80 F N 1.144 121.140 119.950 0.077 0.000 2.645 80 F HA 0.245 4.738 4.527 -0.057 0.000 0.300 80 F C 0.226 176.065 175.800 0.064 0.000 1.115 80 F CA -0.504 57.516 58.000 0.034 0.000 1.355 80 F CB 0.431 39.427 39.000 -0.007 0.000 1.026 80 F HN -0.042 nan 8.300 nan 0.000 0.536 81 E N 0.000 120.297 120.200 0.162 0.000 0.000 81 E HA 0.000 4.331 4.350 -0.032 0.000 0.000 81 E CA 0.000 56.476 56.400 0.127 0.000 0.000 81 E CB 0.000 29.773 29.700 0.122 0.000 0.000 81 E HN 0.000 nan 8.360 nan 0.000 0.000