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 1gks_1_A DATA FIRST_RESID 1 DATA SEQUENCE DGESIYINGT APTCSSCHDR GVAGAPELNA PEDWADRPSS VDELVESTLA DATA SEQUENCE GKGAMPAYDG RADREDLVKA IEYMLSTL 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 D HA 0.000 nan 4.640 nan 0.000 0.000 1 D C 0.000 176.253 176.300 -0.078 0.000 0.000 1 D CA 0.000 53.968 54.000 -0.053 0.000 0.000 1 D CB 0.000 40.771 40.800 -0.048 0.000 0.000 2 G N 0.139 108.904 108.800 -0.057 0.000 2.469 2 G HA2 -0.337 3.550 3.960 -0.121 0.000 0.219 2 G HA3 -0.337 3.550 3.960 -0.121 0.000 0.219 2 G C 1.205 175.944 174.900 -0.267 0.000 1.150 2 G CA 1.713 46.788 45.100 -0.041 0.000 0.763 2 G HN 0.685 nan 8.290 nan 0.000 0.561 3 E N 0.469 120.305 120.200 -0.607 0.000 2.038 3 E HA -0.146 4.131 4.350 -0.121 0.000 0.195 3 E C 2.775 179.134 176.600 -0.403 0.000 1.000 3 E CA 1.434 57.191 56.400 -1.071 0.000 0.803 3 E CB -0.149 29.061 29.700 -0.817 0.000 0.750 3 E HN 0.424 nan 8.360 nan 0.000 0.448 4 S N 0.930 116.497 115.700 -0.222 0.000 2.359 4 S HA -0.233 4.164 4.470 -0.121 0.000 0.223 4 S C 2.029 176.576 174.600 -0.088 0.000 1.039 4 S CA 1.581 59.712 58.200 -0.116 0.000 1.042 4 S CB -0.510 62.642 63.200 -0.079 0.000 0.915 4 S HN 0.301 nan 8.310 nan 0.000 0.439 5 I N 0.333 120.856 120.570 -0.080 0.000 2.091 5 I HA -0.279 3.819 4.170 -0.121 0.000 0.239 5 I C 2.393 178.475 176.117 -0.057 0.000 1.061 5 I CA 2.113 63.381 61.300 -0.052 0.000 1.317 5 I CB -0.601 37.379 38.000 -0.033 0.000 1.031 5 I HN 0.271 nan 8.210 nan 0.000 0.401 6 Y N 1.676 121.899 120.300 -0.128 0.000 2.114 6 Y HA -0.282 4.121 4.550 -0.244 0.000 0.282 6 Y C 2.367 178.244 175.900 -0.039 0.000 1.165 6 Y CA 1.863 59.923 58.100 -0.066 0.000 1.148 6 Y CB -0.263 38.189 38.460 -0.014 0.000 0.972 6 Y HN 0.045 nan 8.280 nan 0.000 0.504 7 I N 0.215 120.743 120.570 -0.069 0.000 2.193 7 I HA -0.259 3.838 4.170 -0.121 0.000 0.240 7 I C 1.410 177.464 176.117 -0.105 0.000 1.084 7 I CA 2.177 63.439 61.300 -0.063 0.000 1.365 7 I CB -0.361 37.666 38.000 0.045 0.000 1.064 7 I HN 0.517 nan 8.210 nan 0.000 0.410 8 N N -1.193 117.461 118.700 -0.077 0.000 2.104 8 N HA 0.040 4.708 4.740 -0.121 0.000 0.227 8 N C 1.150 176.635 175.510 -0.042 0.000 1.321 8 N CA 0.241 53.260 53.050 -0.052 0.000 0.877 8 N CB -0.119 38.350 38.487 -0.031 0.000 1.117 8 N HN 0.031 nan 8.380 nan 0.000 0.486 9 G N 0.438 109.210 108.800 -0.047 0.000 3.562 9 G HA2 0.314 4.201 3.960 -0.121 0.000 0.279 9 G HA3 0.314 4.201 3.960 -0.121 0.000 0.279 9 G C -0.311 174.575 174.900 -0.023 0.000 1.314 9 G CA 0.245 45.327 45.100 -0.030 0.000 1.189 9 G HN 0.397 nan 8.290 nan 0.000 0.562 10 T N -3.000 111.541 114.554 -0.022 0.000 2.903 10 T HA 0.738 5.016 4.350 -0.121 0.000 0.299 10 T C -0.791 173.944 174.700 0.059 0.000 1.093 10 T CA -0.729 61.378 62.100 0.011 0.000 1.002 10 T CB 2.550 71.387 68.868 -0.052 0.000 1.127 10 T HN 0.610 nan 8.240 nan 0.000 0.488 11 A N 2.614 125.519 122.820 0.141 0.000 2.499 11 A HA 0.750 4.997 4.320 -0.121 0.000 0.280 11 A C -3.019 174.658 177.584 0.154 0.000 1.135 11 A CA -1.555 50.550 52.037 0.113 0.000 0.744 11 A CB 0.384 19.420 19.000 0.060 0.000 1.213 11 A HN 0.643 nan 8.150 nan 0.000 0.434 12 P HA 0.215 nan 4.420 nan 0.000 0.268 12 P C 0.334 177.727 177.300 0.155 0.000 1.208 12 P CA 0.252 63.415 63.100 0.105 0.000 0.777 12 P CB 0.378 32.120 31.700 0.071 0.000 0.875 13 T N -0.564 114.024 114.554 0.057 0.000 2.817 13 T HA 0.054 4.331 4.350 -0.121 0.000 0.295 13 T C 1.200 175.872 174.700 -0.046 0.000 0.958 13 T CA -0.603 61.486 62.100 -0.019 0.000 1.157 13 T CB -0.446 68.398 68.868 -0.040 0.000 0.898 13 T HN 0.410 nan 8.240 nan 0.000 0.536 14 C N 2.764 121.960 119.300 -0.173 0.000 2.413 14 C HA -0.170 4.217 4.460 -0.121 0.000 0.276 14 C C 3.155 178.024 174.990 -0.201 0.000 1.236 14 C CA 0.969 59.874 59.018 -0.189 0.000 1.735 14 C CB -1.728 25.744 27.740 -0.447 0.000 2.031 14 C HN 1.096 nan 8.230 nan 0.000 0.474 15 S N 2.509 117.893 115.700 -0.527 0.000 2.393 15 S HA -0.293 4.104 4.470 -0.121 0.000 0.235 15 S C 1.690 176.308 174.600 0.031 0.000 1.061 15 S CA 2.287 60.366 58.200 -0.200 0.000 1.129 15 S CB -1.182 61.928 63.200 -0.151 0.000 1.011 15 S HN 0.647 nan 8.310 nan 0.000 0.436 16 S N 0.708 116.408 115.700 -0.000 0.000 2.413 16 S HA -0.169 4.228 4.470 -0.121 0.000 0.237 16 S C 1.956 176.581 174.600 0.041 0.000 1.044 16 S CA 1.443 59.658 58.200 0.027 0.000 1.024 16 S CB -0.846 62.363 63.200 0.015 0.000 0.829 16 S HN 0.735 nan 8.310 nan 0.000 0.475 17 C N -0.561 118.774 119.300 0.058 0.000 2.519 17 C HA 0.205 4.593 4.460 -0.121 0.000 0.297 17 C C 2.398 177.388 174.990 -0.000 0.000 1.414 17 C CA -0.281 58.741 59.018 0.008 0.000 1.893 17 C CB -1.052 26.674 27.740 -0.022 0.000 2.134 17 C HN 0.620 nan 8.230 nan 0.000 0.580 18 H N 0.503 119.654 119.070 0.136 0.000 2.457 18 H HA -0.129 4.604 4.556 0.295 0.000 0.294 18 H C 1.673 177.146 175.328 0.241 0.000 1.064 18 H CA 2.007 58.189 56.048 0.222 0.000 1.330 18 H CB -0.276 29.720 29.762 0.390 0.000 1.395 18 H HN 0.560 nan 8.280 nan 0.000 0.541 19 D N 0.536 121.142 120.400 0.344 0.000 2.144 19 D HA -0.122 4.446 4.640 -0.121 0.000 0.199 19 D C 2.428 178.820 176.300 0.154 0.000 0.984 19 D CA 0.899 55.057 54.000 0.264 0.000 0.834 19 D CB 0.209 41.147 40.800 0.231 0.000 0.955 19 D HN 0.141 nan 8.370 nan 0.000 0.465 20 R N -1.221 119.342 120.500 0.105 0.000 2.206 20 R HA 0.149 4.417 4.340 -0.121 0.000 0.198 20 R C 0.759 177.077 176.300 0.030 0.000 0.986 20 R CA 0.868 57.003 56.100 0.057 0.000 1.029 20 R CB 0.456 30.779 30.300 0.038 0.000 0.966 20 R HN 0.214 nan 8.270 nan 0.000 0.487 21 G N 1.316 110.121 108.800 0.008 0.000 2.255 21 G HA2 -0.189 3.698 3.960 -0.121 0.000 0.239 21 G HA3 -0.189 3.698 3.960 -0.121 0.000 0.239 21 G C -0.199 174.655 174.900 -0.075 0.000 1.083 21 G CA 0.045 45.116 45.100 -0.048 0.000 0.826 21 G HN 0.166 nan 8.290 nan 0.000 0.493 22 V N 0.251 120.117 119.914 -0.080 0.000 2.644 22 V HA 0.291 4.338 4.120 -0.121 0.000 0.305 22 V C 1.932 177.972 176.094 -0.089 0.000 1.053 22 V CA 1.586 63.846 62.300 -0.068 0.000 1.186 22 V CB 0.518 32.308 31.823 -0.054 0.000 0.895 22 V HN 2.253 nan 8.190 nan 0.000 0.490 23 A N 4.353 127.135 122.820 -0.062 0.000 2.799 23 A HA -0.056 4.191 4.320 -0.121 0.000 0.287 23 A C 1.705 179.243 177.584 -0.077 0.000 1.484 23 A CA 1.299 53.300 52.037 -0.060 0.000 0.813 23 A CB -1.787 17.181 19.000 -0.054 0.000 1.009 23 A HN 2.795 nan 8.150 nan 0.000 0.545 24 G N -2.873 105.877 108.800 -0.083 0.000 2.160 24 G HA2 0.168 4.056 3.960 -0.121 0.000 0.251 24 G HA3 0.168 4.056 3.960 -0.121 0.000 0.251 24 G C 0.835 175.648 174.900 -0.144 0.000 1.008 24 G CA 1.041 46.084 45.100 -0.095 0.000 0.724 24 G HN 2.533 nan 8.290 nan 0.000 0.514 25 A N 0.911 123.615 122.820 -0.194 0.000 2.540 25 A HA 0.530 4.777 4.320 -0.121 0.000 0.239 25 A C -0.865 176.563 177.584 -0.259 0.000 1.061 25 A CA -0.079 51.769 52.037 -0.316 0.000 0.758 25 A CB 0.167 18.792 19.000 -0.626 0.000 0.991 25 A HN 0.378 nan 8.150 nan 0.000 0.502 26 P HA 0.084 nan 4.420 nan 0.000 0.266 26 P C -0.288 176.989 177.300 -0.038 0.000 1.215 26 P CA 0.406 63.209 63.100 -0.495 0.000 0.763 26 P CB 0.454 31.332 31.700 -1.370 0.000 0.806 27 E N 2.143 122.401 120.200 0.097 0.000 2.342 27 E HA 0.275 4.552 4.350 -0.121 0.000 0.257 27 E C 0.385 177.251 176.600 0.444 0.000 1.150 27 E CA -0.965 55.601 56.400 0.275 0.000 0.926 27 E CB 0.544 30.332 29.700 0.146 0.000 1.074 27 E HN 0.393 nan 8.360 nan 0.000 0.449 28 L N 2.153 123.548 121.223 0.286 0.000 2.473 28 L HA -0.024 4.244 4.340 -0.121 0.000 0.268 28 L C 0.874 177.801 176.870 0.094 0.000 1.215 28 L CA 0.077 54.989 54.840 0.120 0.000 0.823 28 L CB -0.024 42.023 42.059 -0.019 0.000 1.099 28 L HN 0.711 nan 8.230 nan 0.000 0.483 29 N N 0.417 119.111 118.700 -0.009 0.000 2.702 29 N HA -0.258 4.410 4.740 -0.121 0.000 0.255 29 N C -0.298 175.249 175.510 0.062 0.000 0.983 29 N CA 0.649 53.693 53.050 -0.010 0.000 0.768 29 N CB -0.986 37.483 38.487 -0.031 0.000 0.918 29 N HN 0.692 nan 8.380 nan 0.000 0.540 30 A N -0.477 122.434 122.820 0.151 0.000 3.410 30 A HA 0.418 4.665 4.320 -0.121 0.000 0.276 30 A C -1.096 176.654 177.584 0.276 0.000 0.995 30 A CA -0.934 51.212 52.037 0.181 0.000 0.934 30 A CB 0.980 20.091 19.000 0.185 0.000 1.191 30 A HN 0.192 nan 8.150 nan 0.000 0.511 31 P HA -0.253 nan 4.420 nan 0.000 0.218 31 P C 0.971 178.401 177.300 0.217 0.000 1.154 31 P CA 1.696 64.916 63.100 0.200 0.000 0.872 31 P CB 0.360 32.106 31.700 0.077 0.000 0.790 32 E N 0.076 120.353 120.200 0.128 0.000 2.114 32 E HA -0.199 4.079 4.350 -0.121 0.000 0.199 32 E C 1.701 178.331 176.600 0.050 0.000 1.008 32 E CA 1.640 58.085 56.400 0.075 0.000 0.810 32 E CB -1.028 28.698 29.700 0.042 0.000 0.739 32 E HN 0.337 nan 8.360 nan 0.000 0.456 33 D N -1.323 119.092 120.400 0.025 0.000 2.263 33 D HA -0.135 4.433 4.640 -0.121 0.000 0.208 33 D C 1.164 177.280 176.300 -0.307 0.000 0.971 33 D CA 0.823 54.711 54.000 -0.186 0.000 0.867 33 D CB -0.194 40.405 40.800 -0.334 0.000 0.929 33 D HN 0.381 nan 8.370 nan 0.000 0.492 34 W N 0.679 121.984 121.300 0.009 0.000 2.735 34 W HA 0.420 4.875 4.660 -0.342 0.000 0.264 34 W C 2.365 178.885 176.519 0.002 0.000 1.233 34 W CA 0.201 57.550 57.345 0.006 0.000 1.408 34 W CB -0.551 28.906 29.460 -0.006 0.000 1.038 34 W HN -0.151 nan 8.180 nan 0.000 0.603 35 A N 1.397 124.337 122.820 0.201 0.000 1.929 35 A HA -0.345 3.902 4.320 -0.121 0.000 0.221 35 A C 1.393 179.025 177.584 0.080 0.000 1.211 35 A CA 2.860 54.965 52.037 0.114 0.000 0.657 35 A CB -1.067 17.979 19.000 0.077 0.000 0.827 35 A HN 0.333 nan 8.150 nan 0.000 0.462 36 D N -1.085 119.348 120.400 0.055 0.000 2.224 36 D HA 0.029 4.596 4.640 -0.121 0.000 0.205 36 D C 1.009 177.333 176.300 0.040 0.000 0.965 36 D CA 0.461 54.481 54.000 0.033 0.000 0.852 36 D CB -0.013 40.791 40.800 0.007 0.000 0.947 36 D HN 0.453 nan 8.370 nan 0.000 0.494 37 R N 0.887 121.424 120.500 0.061 0.000 2.582 37 R HA 0.253 4.521 4.340 -0.121 0.000 0.271 37 R C -2.352 174.005 176.300 0.095 0.000 1.078 37 R CA -1.555 54.589 56.100 0.074 0.000 1.127 37 R CB 0.041 30.401 30.300 0.100 0.000 1.038 37 R HN -0.106 nan 8.270 nan 0.000 0.500 38 P HA 0.021 nan 4.420 nan 0.000 0.262 38 P C -0.161 177.194 177.300 0.091 0.000 1.455 38 P CA 0.405 63.547 63.100 0.070 0.000 1.217 38 P CB 0.294 32.026 31.700 0.054 0.000 1.625 39 S N 0.113 115.870 115.700 0.095 0.000 2.420 39 S HA -0.123 4.274 4.470 -0.121 0.000 0.237 39 S C 0.875 175.501 174.600 0.043 0.000 1.023 39 S CA 0.718 58.975 58.200 0.095 0.000 0.991 39 S CB -0.649 62.592 63.200 0.068 0.000 0.792 39 S HN 0.411 nan 8.310 nan 0.000 0.488 40 S N 2.144 117.863 115.700 0.033 0.000 2.811 40 S HA 0.027 4.424 4.470 -0.121 0.000 0.325 40 S C 1.490 176.101 174.600 0.017 0.000 1.224 40 S CA -0.279 57.931 58.200 0.015 0.000 1.125 40 S CB 0.514 63.725 63.200 0.019 0.000 0.867 40 S HN 0.199 nan 8.310 nan 0.000 0.512 41 V N 3.260 123.171 119.914 -0.005 0.000 2.278 41 V HA -0.272 3.775 4.120 -0.121 0.000 0.251 41 V C 2.261 178.361 176.094 0.010 0.000 1.062 41 V CA 2.416 64.712 62.300 -0.007 0.000 1.038 41 V CB -0.697 31.108 31.823 -0.029 0.000 0.646 41 V HN 0.862 nan 8.190 nan 0.000 0.447 42 D N -0.834 119.571 120.400 0.009 0.000 2.265 42 D HA -0.164 4.403 4.640 -0.121 0.000 0.208 42 D C 2.134 178.448 176.300 0.024 0.000 0.977 42 D CA 1.072 55.080 54.000 0.014 0.000 0.871 42 D CB 0.082 40.888 40.800 0.010 0.000 0.925 42 D HN 0.470 nan 8.370 nan 0.000 0.485 43 E N -0.231 119.987 120.200 0.030 0.000 2.079 43 E HA 0.008 4.285 4.350 -0.121 0.000 0.191 43 E C 2.501 179.133 176.600 0.054 0.000 0.961 43 E CA 0.062 56.485 56.400 0.040 0.000 0.823 43 E CB -0.491 29.233 29.700 0.041 0.000 0.789 43 E HN 0.348 nan 8.360 nan 0.000 0.459 44 L N 1.088 122.352 121.223 0.067 0.000 2.051 44 L HA -0.193 4.074 4.340 -0.121 0.000 0.214 44 L C 2.654 179.571 176.870 0.078 0.000 1.076 44 L CA 1.138 56.035 54.840 0.095 0.000 0.758 44 L CB -0.656 41.473 42.059 0.117 0.000 0.890 44 L HN 0.043 nan 8.230 nan 0.000 0.433 45 V N -0.249 119.696 119.914 0.052 0.000 2.490 45 V HA -0.242 3.805 4.120 -0.121 0.000 0.250 45 V C 2.549 178.676 176.094 0.055 0.000 1.061 45 V CA 1.756 64.080 62.300 0.041 0.000 1.064 45 V CB -0.236 31.601 31.823 0.024 0.000 0.670 45 V HN 0.456 nan 8.190 nan 0.000 0.461 46 E N 0.467 120.699 120.200 0.054 0.000 2.031 46 E HA -0.141 4.136 4.350 -0.121 0.000 0.193 46 E C 2.418 179.059 176.600 0.069 0.000 0.994 46 E CA 1.655 58.088 56.400 0.055 0.000 0.800 46 E CB -0.734 28.993 29.700 0.045 0.000 0.752 46 E HN 0.706 nan 8.360 nan 0.000 0.447 47 S N 1.010 116.753 115.700 0.072 0.000 2.365 47 S HA -0.172 4.225 4.470 -0.121 0.000 0.225 47 S C 2.172 176.838 174.600 0.110 0.000 1.039 47 S CA 1.940 60.189 58.200 0.082 0.000 1.033 47 S CB -0.706 62.545 63.200 0.085 0.000 0.887 47 S HN 0.305 nan 8.310 nan 0.000 0.447 48 T N 3.025 117.650 114.554 0.118 0.000 2.674 48 T HA 0.016 4.293 4.350 -0.121 0.000 0.265 48 T C 1.833 176.670 174.700 0.227 0.000 1.039 48 T CA 1.198 63.391 62.100 0.156 0.000 1.150 48 T CB -0.579 68.325 68.868 0.059 0.000 0.864 48 T HN 0.226 nan 8.240 nan 0.000 0.427 49 L N 0.813 122.133 121.223 0.162 0.000 2.017 49 L HA -0.097 4.170 4.340 -0.121 0.000 0.208 49 L C 3.017 179.966 176.870 0.132 0.000 1.073 49 L CA 1.401 56.343 54.840 0.169 0.000 0.745 49 L CB -0.626 41.496 42.059 0.106 0.000 0.894 49 L HN 0.253 nan 8.230 nan 0.000 0.432 50 A N -0.660 122.219 122.820 0.099 0.000 1.968 50 A HA 0.308 4.555 4.320 -0.121 0.000 0.217 50 A C 1.257 178.881 177.584 0.066 0.000 1.169 50 A CA 1.028 53.106 52.037 0.067 0.000 0.638 50 A CB -0.600 18.433 19.000 0.055 0.000 0.812 50 A HN 0.515 nan 8.150 nan 0.000 0.446 51 G N -1.803 107.057 108.800 0.100 0.000 2.662 51 G HA2 0.123 4.011 3.960 -0.121 0.000 0.686 51 G HA3 0.123 4.011 3.960 -0.121 0.000 0.686 51 G C -0.630 174.315 174.900 0.075 0.000 1.271 51 G CA -0.108 45.049 45.100 0.094 0.000 0.816 51 G HN 0.716 nan 8.290 nan 0.000 0.608 52 K N 0.543 120.985 120.400 0.070 0.000 2.589 52 K HA 0.565 4.813 4.320 -0.121 0.000 0.253 52 K C 1.061 177.678 176.600 0.027 0.000 0.974 52 K CA 0.530 56.845 56.287 0.047 0.000 0.835 52 K CB 1.032 33.564 32.500 0.054 0.000 1.272 52 K HN 2.581 nan 8.250 nan 0.000 0.444 53 G N 2.712 111.518 108.800 0.010 0.000 2.634 53 G HA2 -0.462 3.425 3.960 -0.121 0.000 0.318 53 G HA3 -0.462 3.425 3.960 -0.121 0.000 0.318 53 G C 0.870 175.768 174.900 -0.002 0.000 1.207 53 G CA 0.730 45.827 45.100 -0.004 0.000 0.987 53 G HN 0.878 nan 8.290 nan 0.000 0.547 54 A N -0.184 122.630 122.820 -0.009 0.000 2.016 54 A HA 0.501 4.748 4.320 -0.121 0.000 0.217 54 A C 1.742 179.331 177.584 0.009 0.000 1.162 54 A CA 1.673 53.705 52.037 -0.009 0.000 0.662 54 A CB -0.143 18.843 19.000 -0.024 0.000 0.812 54 A HN 1.156 nan 8.150 nan 0.000 0.450 55 M N 1.828 121.450 119.600 0.037 0.000 2.307 55 M HA 0.177 4.584 4.480 -0.121 0.000 0.346 55 M C -2.467 173.869 176.300 0.060 0.000 1.552 55 M CA -1.838 53.519 55.300 0.095 0.000 1.116 55 M CB 0.526 33.227 32.600 0.168 0.000 1.889 55 M HN -0.032 nan 8.290 nan 0.000 0.460 56 P HA 0.140 nan 4.420 nan 0.000 0.272 56 P C -1.295 175.941 177.300 -0.108 0.000 1.240 56 P CA -0.338 62.709 63.100 -0.088 0.000 0.791 56 P CB 0.427 32.021 31.700 -0.177 0.000 0.978 57 A N 0.909 123.669 122.820 -0.101 0.000 2.488 57 A HA 0.082 4.329 4.320 -0.121 0.000 0.249 57 A C 0.004 177.476 177.584 -0.186 0.000 1.083 57 A CA 0.276 52.280 52.037 -0.054 0.000 0.768 57 A CB -0.694 18.289 19.000 -0.029 0.000 1.017 57 A HN 0.588 nan 8.150 nan 0.000 0.496 58 Y N 0.461 120.777 120.300 0.026 0.000 2.497 58 Y HA 0.054 4.581 4.550 -0.038 0.000 0.265 58 Y C 0.956 176.867 175.900 0.019 0.000 1.111 58 Y CA 0.445 58.559 58.100 0.023 0.000 1.288 58 Y CB 0.255 38.733 38.460 0.030 0.000 1.082 58 Y HN 0.779 nan 8.280 nan 0.000 0.536 59 D N 0.440 120.909 120.400 0.114 0.000 2.518 59 D HA 0.179 4.746 4.640 -0.121 0.000 0.270 59 D C 1.183 177.511 176.300 0.047 0.000 1.338 59 D CA 1.899 55.944 54.000 0.076 0.000 0.983 59 D CB -0.238 40.592 40.800 0.050 0.000 1.126 59 D HN 0.573 nan 8.370 nan 0.000 0.543 60 G N 4.344 113.179 108.800 0.059 0.000 2.376 60 G HA2 -0.313 3.574 3.960 -0.121 0.000 0.208 60 G HA3 -0.313 3.574 3.960 -0.121 0.000 0.208 60 G C 1.439 176.369 174.900 0.050 0.000 1.032 60 G CA 0.251 45.375 45.100 0.040 0.000 0.641 60 G HN 0.521 nan 8.290 nan 0.000 0.503 61 R N 0.933 121.470 120.500 0.062 0.000 2.093 61 R HA 0.551 4.818 4.340 -0.121 0.000 0.224 61 R C 1.242 177.636 176.300 0.158 0.000 1.101 61 R CA 1.432 57.580 56.100 0.079 0.000 0.979 61 R CB 0.038 30.343 30.300 0.008 0.000 0.877 61 R HN 0.746 nan 8.270 nan 0.000 0.441 62 A N 0.636 123.594 122.820 0.230 0.000 2.393 62 A HA 0.306 4.553 4.320 -0.121 0.000 0.306 62 A C -1.638 176.009 177.584 0.105 0.000 1.050 62 A CA -0.773 51.360 52.037 0.161 0.000 0.724 62 A CB 1.431 20.516 19.000 0.143 0.000 1.248 62 A HN 0.132 nan 8.150 nan 0.000 0.424 63 D N 0.754 121.189 120.400 0.057 0.000 2.302 63 D HA 0.281 4.849 4.640 -0.121 0.000 0.248 63 D C 1.398 177.715 176.300 0.029 0.000 1.094 63 D CA -0.333 53.693 54.000 0.042 0.000 0.897 63 D CB 0.806 41.623 40.800 0.028 0.000 1.200 63 D HN 0.538 nan 8.370 nan 0.000 0.429 64 R N 1.658 122.176 120.500 0.030 0.000 2.196 64 R HA -0.273 3.994 4.340 -0.121 0.000 0.259 64 R C 1.341 177.646 176.300 0.008 0.000 1.154 64 R CA 1.853 57.966 56.100 0.020 0.000 0.976 64 R CB -0.022 30.291 30.300 0.022 0.000 0.888 64 R HN 0.606 nan 8.270 nan 0.000 0.453 65 E N 0.351 120.556 120.200 0.008 0.000 2.051 65 E HA -0.182 4.095 4.350 -0.121 0.000 0.192 65 E C 1.722 178.321 176.600 -0.002 0.000 0.991 65 E CA 1.322 57.724 56.400 0.003 0.000 0.799 65 E CB -0.352 29.350 29.700 0.005 0.000 0.748 65 E HN 0.470 nan 8.360 nan 0.000 0.449 66 D N 1.005 121.404 120.400 -0.003 0.000 2.087 66 D HA -0.155 4.412 4.640 -0.121 0.000 0.192 66 D C 2.350 178.634 176.300 -0.027 0.000 0.993 66 D CA 0.785 54.779 54.000 -0.012 0.000 0.828 66 D CB -0.477 40.318 40.800 -0.008 0.000 0.968 66 D HN 0.131 nan 8.370 nan 0.000 0.448 67 L N 0.727 121.926 121.223 -0.041 0.000 1.978 67 L HA -0.224 4.043 4.340 -0.121 0.000 0.218 67 L C 2.768 179.617 176.870 -0.035 0.000 1.075 67 L CA 1.042 55.840 54.840 -0.070 0.000 0.767 67 L CB -0.832 41.191 42.059 -0.061 0.000 0.890 67 L HN -0.052 nan 8.230 nan 0.000 0.434 68 V N 0.019 119.923 119.914 -0.017 0.000 2.250 68 V HA -0.385 3.662 4.120 -0.121 0.000 0.250 68 V C 2.554 178.644 176.094 -0.007 0.000 1.060 68 V CA 2.268 64.561 62.300 -0.011 0.000 1.030 68 V CB -0.563 31.257 31.823 -0.006 0.000 0.643 68 V HN 0.447 nan 8.190 nan 0.000 0.445 69 K N -0.200 120.201 120.400 0.000 0.000 2.103 69 K HA -0.146 4.101 4.320 -0.121 0.000 0.207 69 K C 2.233 178.864 176.600 0.051 0.000 1.048 69 K CA 1.517 57.813 56.287 0.016 0.000 0.930 69 K CB -0.429 32.075 32.500 0.007 0.000 0.716 69 K HN 0.525 nan 8.250 nan 0.000 0.444 70 A N 1.186 124.035 122.820 0.049 0.000 1.898 70 A HA -0.104 4.143 4.320 -0.121 0.000 0.216 70 A C 2.125 179.780 177.584 0.118 0.000 1.181 70 A CA 1.144 53.258 52.037 0.128 0.000 0.620 70 A CB -0.491 18.554 19.000 0.075 0.000 0.819 70 A HN 0.152 nan 8.150 nan 0.000 0.442 71 I N 0.481 121.060 120.570 0.015 0.000 2.179 71 I HA -0.302 3.795 4.170 -0.121 0.000 0.242 71 I C 2.684 178.719 176.117 -0.136 0.000 1.088 71 I CA 1.842 63.106 61.300 -0.061 0.000 1.357 71 I CB -0.514 37.461 38.000 -0.041 0.000 1.051 71 I HN 0.637 nan 8.210 nan 0.000 0.409 72 E N 0.851 121.001 120.200 -0.084 0.000 2.110 72 E HA -0.323 3.954 4.350 -0.121 0.000 0.193 72 E C 2.295 178.805 176.600 -0.150 0.000 0.988 72 E CA 1.583 57.914 56.400 -0.116 0.000 0.804 72 E CB -0.828 28.835 29.700 -0.061 0.000 0.745 72 E HN 0.591 nan 8.360 nan 0.000 0.458 73 Y N 1.580 121.790 120.300 -0.150 0.000 2.145 73 Y HA -0.194 4.262 4.550 -0.156 0.000 0.286 73 Y C 2.308 178.041 175.900 -0.277 0.000 1.145 73 Y CA 2.036 60.032 58.100 -0.173 0.000 1.148 73 Y CB -0.259 38.129 38.460 -0.119 0.000 0.981 73 Y HN -0.055 nan 8.280 nan 0.000 0.507 74 M N -0.638 118.648 119.600 -0.523 0.000 2.082 74 M HA -0.265 4.142 4.480 -0.121 0.000 0.258 74 M C 2.060 177.918 176.300 -0.737 0.000 1.071 74 M CA 1.959 56.862 55.300 -0.662 0.000 1.103 74 M CB -0.715 31.632 32.600 -0.422 0.000 1.307 74 M HN 0.276 nan 8.290 nan 0.000 0.409 75 L N 0.336 121.136 121.223 -0.704 0.000 2.079 75 L HA -0.199 4.068 4.340 -0.121 0.000 0.210 75 L C 2.762 179.343 176.870 -0.482 0.000 1.081 75 L CA 2.087 56.521 54.840 -0.677 0.000 0.752 75 L CB -1.098 40.651 42.059 -0.515 0.000 0.896 75 L HN 0.462 nan 8.230 nan 0.000 0.433 76 S N -2.066 113.375 115.700 -0.432 0.000 2.500 76 S HA -0.152 4.245 4.470 -0.121 0.000 0.239 76 S C 1.822 176.220 174.600 -0.336 0.000 0.989 76 S CA 1.173 59.175 58.200 -0.330 0.000 0.951 76 S CB -0.942 62.094 63.200 -0.273 0.000 0.759 76 S HN 0.621 nan 8.310 nan 0.000 0.523 77 T N -0.476 113.823 114.554 -0.424 0.000 3.081 77 T HA 0.367 4.644 4.350 -0.121 0.000 0.255 77 T C 0.754 175.320 174.700 -0.223 0.000 1.113 77 T CA -0.344 61.565 62.100 -0.318 0.000 1.082 77 T CB -0.493 68.158 68.868 -0.361 0.000 0.939 77 T HN 0.354 nan 8.240 nan 0.000 0.506 78 L N 0.000 121.071 121.223 -0.253 0.000 2.949 78 L HA 0.000 4.267 4.340 -0.121 0.000 0.249 78 L CA 0.000 54.736 54.840 -0.174 0.000 0.813 78 L CB 0.000 41.912 42.059 -0.245 0.000 0.961 78 L HN 0.000 nan 8.230 nan 0.000 0.502