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 3ldd_1_A DATA FIRST_RESID 18 DATA SEQUENCE VPATRILLLV LAVIIYGTAG FHFIEGESWT VSLYWTFVTI ATVGYGDYSP DATA SEQUENCE RTPLGMYFTC TLIVLGIGTF AVAVERLLEF LI 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 18 V HA 0.000 nan 4.120 nan 0.000 0.244 18 V C 0.000 176.108 176.094 0.023 0.000 1.182 18 V CA 0.000 62.306 62.300 0.010 0.000 1.235 18 V CB 0.000 31.826 31.823 0.005 0.000 1.184 19 P HA 0.287 nan 4.420 nan 0.000 0.265 19 P C 0.920 178.251 177.300 0.051 0.000 1.193 19 P CA 0.442 63.568 63.100 0.043 0.000 0.765 19 P CB 1.002 32.720 31.700 0.031 0.000 0.823 20 A N 3.205 126.085 122.820 0.099 0.000 1.917 20 A HA -0.199 4.143 4.320 0.036 0.000 0.219 20 A C 2.044 179.635 177.584 0.011 0.000 1.182 20 A CA 2.325 54.425 52.037 0.106 0.000 0.633 20 A CB -1.576 17.589 19.000 0.275 0.000 0.819 20 A HN 0.570 nan 8.150 nan 0.000 0.448 21 T N -1.077 113.475 114.554 -0.005 0.000 2.867 21 T HA -0.118 4.253 4.350 0.036 0.000 0.268 21 T C 2.025 176.715 174.700 -0.017 0.000 1.057 21 T CA 1.357 63.437 62.100 -0.033 0.000 1.136 21 T CB -0.202 68.649 68.868 -0.030 0.000 0.874 21 T HN 0.564 nan 8.240 nan 0.000 0.466 22 R N 0.563 121.061 120.500 -0.002 0.000 2.075 22 R HA -0.053 4.309 4.340 0.036 0.000 0.232 22 R C 2.194 178.491 176.300 -0.006 0.000 1.126 22 R CA 1.118 57.217 56.100 -0.002 0.000 0.963 22 R CB -0.265 30.037 30.300 0.003 0.000 0.858 22 R HN 0.250 nan 8.270 nan 0.000 0.435 23 I N 1.406 121.973 120.570 -0.005 0.000 2.208 23 I HA -0.277 3.915 4.170 0.036 0.000 0.245 23 I C 2.394 178.498 176.117 -0.021 0.000 1.097 23 I CA 0.916 62.209 61.300 -0.012 0.000 1.363 23 I CB -1.201 36.794 38.000 -0.008 0.000 1.051 23 I HN 0.287 nan 8.210 nan 0.000 0.413 24 L N 0.973 122.179 121.223 -0.028 0.000 1.989 24 L HA -0.197 4.165 4.340 0.036 0.000 0.211 24 L C 2.436 179.299 176.870 -0.012 0.000 1.071 24 L CA 1.871 56.693 54.840 -0.031 0.000 0.749 24 L CB -0.720 41.309 42.059 -0.050 0.000 0.890 24 L HN 0.121 nan 8.230 nan 0.000 0.431 25 L N -1.364 119.854 121.223 -0.009 0.000 2.083 25 L HA -0.241 4.120 4.340 0.036 0.000 0.209 25 L C 2.558 179.431 176.870 0.005 0.000 1.083 25 L CA 1.262 56.102 54.840 0.001 0.000 0.752 25 L CB -0.612 41.447 42.059 0.001 0.000 0.899 25 L HN 0.346 nan 8.230 nan 0.000 0.433 26 L N -1.036 120.186 121.223 -0.001 0.000 2.046 26 L HA -0.194 4.167 4.340 0.036 0.000 0.208 26 L C 2.577 179.448 176.870 0.002 0.000 1.077 26 L CA 0.822 55.660 54.840 -0.003 0.000 0.747 26 L CB -0.493 41.560 42.059 -0.010 0.000 0.896 26 L HN 0.059 nan 8.230 nan 0.000 0.432 27 V N 0.144 120.059 119.914 0.003 0.000 2.427 27 V HA -0.220 3.922 4.120 0.036 0.000 0.248 27 V C 2.317 178.421 176.094 0.016 0.000 1.051 27 V CA 1.433 63.741 62.300 0.015 0.000 1.048 27 V CB -0.017 31.815 31.823 0.015 0.000 0.666 27 V HN 0.306 nan 8.190 nan 0.000 0.456 28 L N 0.083 121.320 121.223 0.024 0.000 2.083 28 L HA -0.134 4.227 4.340 0.036 0.000 0.209 28 L C 2.762 179.663 176.870 0.052 0.000 1.083 28 L CA 1.655 56.518 54.840 0.039 0.000 0.752 28 L CB -0.907 41.176 42.059 0.041 0.000 0.899 28 L HN 0.419 nan 8.230 nan 0.000 0.433 29 A N -0.315 122.533 122.820 0.047 0.000 1.902 29 A HA -0.134 4.208 4.320 0.036 0.000 0.217 29 A C 2.355 179.999 177.584 0.101 0.000 1.181 29 A CA 1.614 53.692 52.037 0.069 0.000 0.623 29 A CB -0.770 18.253 19.000 0.040 0.000 0.818 29 A HN 0.184 nan 8.150 nan 0.000 0.443 30 V N 0.182 120.133 119.914 0.062 0.000 2.343 30 V HA -0.283 3.858 4.120 0.036 0.000 0.247 30 V C 2.418 178.579 176.094 0.111 0.000 1.051 30 V CA 2.117 64.465 62.300 0.080 0.000 1.036 30 V CB -0.653 31.174 31.823 0.007 0.000 0.654 30 V HN 0.581 nan 8.190 nan 0.000 0.451 31 I N -0.500 120.088 120.570 0.031 0.000 2.226 31 I HA -0.257 3.935 4.170 0.036 0.000 0.245 31 I C 2.245 178.442 176.117 0.133 0.000 1.100 31 I CA 1.758 63.056 61.300 -0.004 0.000 1.374 31 I CB -0.298 37.654 38.000 -0.079 0.000 1.057 31 I HN 0.233 nan 8.210 nan 0.000 0.413 32 I N -0.378 120.290 120.570 0.164 0.000 2.179 32 I HA -0.349 3.842 4.170 0.036 0.000 0.242 32 I C 2.623 178.918 176.117 0.297 0.000 1.088 32 I CA 1.627 63.056 61.300 0.215 0.000 1.357 32 I CB -0.542 37.565 38.000 0.179 0.000 1.051 32 I HN 0.214 nan 8.210 nan 0.000 0.409 33 Y N 1.784 122.198 120.300 0.189 0.000 2.128 33 Y HA -0.224 4.341 4.550 0.026 0.000 0.284 33 Y C 2.404 178.541 175.900 0.395 0.000 1.154 33 Y CA 1.767 60.020 58.100 0.255 0.000 1.149 33 Y CB -0.878 37.696 38.460 0.191 0.000 0.976 33 Y HN 0.083 nan 8.280 nan 0.000 0.505 34 G N -1.358 107.642 108.800 0.332 0.000 2.402 34 G HA2 -0.215 3.766 3.960 0.036 0.000 0.216 34 G HA3 -0.215 3.766 3.960 0.036 0.000 0.216 34 G C 1.616 176.810 174.900 0.490 0.000 1.162 34 G CA 1.380 46.725 45.100 0.409 0.000 0.777 34 G HN 0.443 nan 8.290 nan 0.000 0.539 35 T N 1.592 116.357 114.554 0.351 0.000 2.737 35 T HA 0.085 4.456 4.350 0.036 0.000 0.265 35 T C 2.841 177.715 174.700 0.289 0.000 1.038 35 T CA 1.417 63.730 62.100 0.356 0.000 1.144 35 T CB -0.363 68.712 68.868 0.346 0.000 0.866 35 T HN 0.340 nan 8.240 nan 0.000 0.434 36 A N 1.415 124.425 122.820 0.316 0.000 1.933 36 A HA 0.141 4.483 4.320 0.036 0.000 0.218 36 A C 2.599 180.248 177.584 0.108 0.000 1.175 36 A CA 1.831 54.048 52.037 0.300 0.000 0.628 36 A CB -1.360 17.929 19.000 0.482 0.000 0.814 36 A HN 0.504 nan 8.150 nan 0.000 0.444 37 G N -1.340 107.424 108.800 -0.059 0.000 2.421 37 G HA2 -0.219 3.763 3.960 0.036 0.000 0.216 37 G HA3 -0.219 3.763 3.960 0.036 0.000 0.216 37 G C 1.459 175.975 174.900 -0.641 0.000 1.171 37 G CA 1.150 45.868 45.100 -0.637 0.000 0.775 37 G HN 0.428 nan 8.290 nan 0.000 0.543 38 F N 0.981 120.697 119.950 -0.390 0.000 2.146 38 F HA -0.017 4.529 4.527 0.032 0.000 0.298 38 F C 2.467 178.016 175.800 -0.419 0.000 1.096 38 F CA 1.744 59.504 58.000 -0.400 0.000 1.275 38 F CB -0.467 38.312 39.000 -0.369 0.000 1.008 38 F HN 0.340 nan 8.300 nan 0.000 0.480 39 H N -0.870 117.941 119.070 -0.431 0.000 2.319 39 H HA -0.211 4.365 4.556 0.033 0.000 0.299 39 H C 1.932 176.786 175.328 -0.790 0.000 1.092 39 H CA 2.663 58.236 56.048 -0.790 0.000 1.302 39 H CB -0.606 28.338 29.762 -1.362 0.000 1.373 39 H HN 0.233 nan 8.280 nan 0.000 0.497 40 F N -0.537 119.085 119.950 -0.546 0.000 2.270 40 F HA 0.078 4.630 4.527 0.040 0.000 0.295 40 F C 2.374 177.903 175.800 -0.452 0.000 1.087 40 F CA 0.706 58.409 58.000 -0.494 0.000 1.365 40 F CB -0.174 38.658 39.000 -0.279 0.000 1.056 40 F HN 0.178 nan 8.300 nan 0.000 0.506 41 I N -0.653 119.724 120.570 -0.323 0.000 2.400 41 I HA -0.112 4.079 4.170 0.036 0.000 0.248 41 I C 1.872 177.746 176.117 -0.405 0.000 1.109 41 I CA 1.075 62.175 61.300 -0.333 0.000 1.425 41 I CB -0.174 37.601 38.000 -0.373 0.000 1.094 41 I HN -0.009 nan 8.210 nan 0.000 0.425 42 E N 0.326 120.147 120.200 -0.631 0.000 2.460 42 E HA 0.129 4.500 4.350 0.036 0.000 0.200 42 E C 1.426 177.657 176.600 -0.614 0.000 1.011 42 E CA 0.698 56.667 56.400 -0.718 0.000 0.912 42 E CB 0.753 29.673 29.700 -1.300 0.000 0.953 42 E HN 0.472 nan 8.360 nan 0.000 0.494 43 G N 2.103 110.530 108.800 -0.623 0.000 2.143 43 G HA2 -0.227 3.754 3.960 0.036 0.000 0.249 43 G HA3 -0.227 3.754 3.960 0.036 0.000 0.249 43 G C 0.164 174.790 174.900 -0.456 0.000 0.981 43 G CA 0.214 44.995 45.100 -0.530 0.000 0.665 43 G HN 0.127 nan 8.290 nan 0.000 0.528 44 E N 0.854 120.771 120.200 -0.471 0.000 2.349 44 E HA 0.466 4.837 4.350 0.036 0.000 0.262 44 E C 1.208 177.711 176.600 -0.162 0.000 1.088 44 E CA 0.301 56.549 56.400 -0.254 0.000 0.899 44 E CB 1.146 30.746 29.700 -0.166 0.000 1.044 44 E HN 0.634 nan 8.360 nan 0.000 0.420 45 S N 0.225 115.879 115.700 -0.077 0.000 2.572 45 S HA -0.037 4.455 4.470 0.036 0.000 0.267 45 S C 0.917 175.494 174.600 -0.038 0.000 1.361 45 S CA -0.333 57.850 58.200 -0.029 0.000 1.009 45 S CB 0.335 63.545 63.200 0.017 0.000 0.888 45 S HN 0.615 nan 8.310 nan 0.000 0.553 46 W N 1.112 122.362 121.300 -0.084 0.000 2.338 46 W HA -0.074 4.603 4.660 0.028 0.000 0.304 46 W C 2.947 179.454 176.519 -0.020 0.000 1.212 46 W CA 1.497 58.744 57.345 -0.163 0.000 1.264 46 W CB -1.173 28.137 29.460 -0.250 0.000 1.142 46 W HN 0.709 nan 8.180 nan 0.000 0.512 47 T N 0.169 114.851 114.554 0.214 0.000 2.708 47 T HA -0.193 4.179 4.350 0.036 0.000 0.266 47 T C 1.859 176.646 174.700 0.144 0.000 1.037 47 T CA 1.733 63.924 62.100 0.151 0.000 1.146 47 T CB -0.784 68.135 68.868 0.084 0.000 0.865 47 T HN -0.119 nan 8.240 nan 0.000 0.435 48 V N 1.522 121.477 119.914 0.067 0.000 2.332 48 V HA -0.178 3.964 4.120 0.036 0.000 0.248 48 V C 2.687 178.868 176.094 0.146 0.000 1.055 48 V CA 1.845 64.145 62.300 0.000 0.000 1.038 48 V CB -0.711 30.940 31.823 -0.288 0.000 0.651 48 V HN 0.445 nan 8.190 nan 0.000 0.450 49 S N -0.158 115.658 115.700 0.193 0.000 2.383 49 S HA -0.152 4.340 4.470 0.036 0.000 0.227 49 S C 1.832 176.639 174.600 0.344 0.000 1.026 49 S CA 1.559 59.951 58.200 0.319 0.000 0.981 49 S CB -0.341 63.018 63.200 0.265 0.000 0.818 49 S HN 0.457 nan 8.310 nan 0.000 0.472 50 L N 0.934 122.350 121.223 0.323 0.000 2.027 50 L HA -0.055 4.306 4.340 0.036 0.000 0.206 50 L C 2.066 179.179 176.870 0.406 0.000 1.074 50 L CA 1.766 56.818 54.840 0.353 0.000 0.745 50 L CB -1.019 41.238 42.059 0.330 0.000 0.898 50 L HN 0.378 nan 8.230 nan 0.000 0.433 51 Y N -1.072 119.356 120.300 0.214 0.000 2.128 51 Y HA -0.324 4.248 4.550 0.036 0.000 0.284 51 Y C 2.323 178.328 175.900 0.175 0.000 1.154 51 Y CA 2.060 60.266 58.100 0.176 0.000 1.149 51 Y CB -1.079 37.448 38.460 0.112 0.000 0.976 51 Y HN 0.434 nan 8.280 nan 0.000 0.505 52 W N 1.304 122.463 121.300 -0.236 0.000 2.363 52 W HA -0.173 4.505 4.660 0.031 0.000 0.296 52 W C 2.173 178.470 176.519 -0.369 0.000 1.212 52 W CA 2.802 59.877 57.345 -0.451 0.000 1.260 52 W CB -0.589 28.480 29.460 -0.653 0.000 1.131 52 W HN 0.022 nan 8.180 nan 0.000 0.530 53 T N 0.889 115.329 114.554 -0.191 0.000 2.708 53 T HA -0.235 4.137 4.350 0.036 0.000 0.266 53 T C 1.531 175.919 174.700 -0.521 0.000 1.037 53 T CA 1.893 63.745 62.100 -0.413 0.000 1.146 53 T CB -0.759 68.075 68.868 -0.057 0.000 0.865 53 T HN 0.083 nan 8.240 nan 0.000 0.435 54 F N 0.930 120.658 119.950 -0.370 0.000 2.102 54 F HA -0.104 4.446 4.527 0.039 0.000 0.298 54 F C 2.517 177.969 175.800 -0.581 0.000 1.105 54 F CA 0.764 58.505 58.000 -0.431 0.000 1.239 54 F CB -0.683 38.197 39.000 -0.200 0.000 0.991 54 F HN -0.061 nan 8.300 nan 0.000 0.474 55 V N -0.828 118.849 119.914 -0.394 0.000 2.490 55 V HA -0.290 3.852 4.120 0.036 0.000 0.250 55 V C 2.146 177.876 176.094 -0.607 0.000 1.061 55 V CA 2.344 64.334 62.300 -0.516 0.000 1.064 55 V CB -0.862 30.600 31.823 -0.602 0.000 0.670 55 V HN 0.398 nan 8.190 nan 0.000 0.461 56 T N 0.943 115.022 114.554 -0.792 0.000 2.770 56 T HA -0.029 4.343 4.350 0.036 0.000 0.258 56 T C 1.837 176.170 174.700 -0.610 0.000 1.039 56 T CA 1.726 63.352 62.100 -0.791 0.000 1.143 56 T CB -0.222 67.897 68.868 -1.248 0.000 0.866 56 T HN 0.637 nan 8.240 nan 0.000 0.428 57 I N 0.212 120.384 120.570 -0.664 0.000 2.614 57 I HA 0.120 4.312 4.170 0.036 0.000 0.258 57 I C 2.399 178.145 176.117 -0.618 0.000 1.189 57 I CA 1.044 61.996 61.300 -0.580 0.000 1.462 57 I CB -0.467 37.190 38.000 -0.571 0.000 1.092 57 I HN 0.094 nan 8.210 nan 0.000 0.442 58 A N 1.522 123.884 122.820 -0.762 0.000 2.167 58 A HA 0.012 4.354 4.320 0.036 0.000 0.214 58 A C 1.659 179.099 177.584 -0.241 0.000 1.151 58 A CA 1.381 53.127 52.037 -0.485 0.000 0.735 58 A CB -0.791 17.963 19.000 -0.410 0.000 0.802 58 A HN 0.832 nan 8.150 nan 0.000 0.467 59 T N -5.050 109.324 114.554 -0.300 0.000 5.383 59 T HA -0.219 4.153 4.350 0.036 0.000 0.279 59 T C 0.984 175.541 174.700 -0.239 0.000 1.930 59 T CA 1.089 63.050 62.100 -0.233 0.000 3.248 59 T CB -2.787 65.995 68.868 -0.143 0.000 1.367 59 T HN 0.557 nan 8.240 nan 0.000 1.030 60 V N 1.320 121.042 119.914 -0.318 0.000 2.270 60 V HA 0.263 4.405 4.120 0.036 0.000 0.245 60 V C 2.666 178.507 176.094 -0.422 0.000 1.043 60 V CA 1.977 64.038 62.300 -0.399 0.000 1.014 60 V CB -1.409 30.081 31.823 -0.556 0.000 0.645 60 V HN 1.987 nan 8.190 nan 0.000 0.447 61 G N -0.810 107.735 108.800 -0.425 0.000 2.350 61 G HA2 -0.324 3.657 3.960 0.036 0.000 0.298 61 G HA3 -0.324 3.657 3.960 0.036 0.000 0.298 61 G C 0.216 175.035 174.900 -0.135 0.000 1.037 61 G CA 0.717 45.659 45.100 -0.263 0.000 1.074 61 G HN 0.444 nan 8.290 nan 0.000 0.511 62 Y N -0.407 119.866 120.300 -0.045 0.000 2.139 62 Y HA 0.038 4.610 4.550 0.036 0.000 0.282 62 Y C 2.795 178.715 175.900 0.033 0.000 1.179 62 Y CA 2.069 60.176 58.100 0.013 0.000 1.161 62 Y CB -0.430 38.066 38.460 0.059 0.000 0.970 62 Y HN 1.403 nan 8.280 nan 0.000 0.511 63 G N -0.345 108.587 108.800 0.220 0.000 2.157 63 G HA2 -0.330 3.652 3.960 0.036 0.000 0.248 63 G HA3 -0.330 3.652 3.960 0.036 0.000 0.248 63 G C 0.775 175.750 174.900 0.125 0.000 0.979 63 G CA 0.591 45.790 45.100 0.165 0.000 0.650 63 G HN 0.490 nan 8.290 nan 0.000 0.529 64 D N -0.497 119.984 120.400 0.136 0.000 2.178 64 D HA 0.020 4.681 4.640 0.036 0.000 0.201 64 D C 0.634 176.707 176.300 -0.378 0.000 0.980 64 D CA 1.238 55.186 54.000 -0.087 0.000 0.842 64 D CB -0.189 40.589 40.800 -0.038 0.000 0.948 64 D HN 0.515 nan 8.370 nan 0.000 0.472 65 Y N -0.333 120.135 120.300 0.281 0.000 2.442 65 Y HA 0.507 5.080 4.550 0.037 0.000 0.344 65 Y C 0.106 176.198 175.900 0.321 0.000 0.976 65 Y CA -0.963 57.310 58.100 0.288 0.000 1.040 65 Y CB 2.536 41.187 38.460 0.319 0.000 1.228 65 Y HN 0.006 nan 8.280 nan 0.000 0.451 66 S N 1.773 117.717 115.700 0.407 0.000 2.552 66 S HA 0.604 5.095 4.470 0.036 0.000 0.272 66 S C -3.440 171.343 174.600 0.304 0.000 1.150 66 S CA -1.630 56.800 58.200 0.383 0.000 0.849 66 S CB 2.186 65.557 63.200 0.286 0.000 1.113 66 S HN 0.283 nan 8.310 nan 0.000 0.458 67 P HA 0.432 nan 4.420 nan 0.000 0.271 67 P C -0.438 176.913 177.300 0.085 0.000 1.216 67 P CA -0.306 62.888 63.100 0.156 0.000 0.776 67 P CB 0.769 32.601 31.700 0.221 0.000 0.881 68 R N 0.044 120.546 120.500 0.003 0.000 2.404 68 R HA 0.153 4.514 4.340 0.036 0.000 0.237 68 R C 0.796 177.094 176.300 -0.003 0.000 0.907 68 R CA 0.433 56.534 56.100 0.003 0.000 1.063 68 R CB -0.133 30.153 30.300 -0.024 0.000 1.134 68 R HN 0.601 nan 8.270 nan 0.000 0.529 69 T N -3.349 111.198 114.554 -0.011 0.000 2.925 69 T HA 0.401 4.773 4.350 0.036 0.000 0.285 69 T C -2.066 172.658 174.700 0.040 0.000 1.021 69 T CA -2.326 59.771 62.100 -0.005 0.000 1.042 69 T CB 2.310 71.152 68.868 -0.042 0.000 1.037 69 T HN -0.270 nan 8.240 nan 0.000 0.481 70 P HA -0.067 nan 4.420 nan 0.000 0.215 70 P C 1.656 179.027 177.300 0.118 0.000 1.153 70 P CA 0.340 63.482 63.100 0.071 0.000 0.853 70 P CB -0.005 31.719 31.700 0.040 0.000 0.788 71 L N -0.219 121.058 121.223 0.091 0.000 2.046 71 L HA -0.031 4.331 4.340 0.036 0.000 0.208 71 L C 2.263 179.273 176.870 0.235 0.000 1.077 71 L CA 2.380 57.309 54.840 0.148 0.000 0.747 71 L CB -1.640 40.456 42.059 0.062 0.000 0.896 71 L HN -0.041 nan 8.230 nan 0.000 0.432 72 G N -0.872 108.014 108.800 0.143 0.000 2.422 72 G HA2 -0.278 3.703 3.960 0.036 0.000 0.218 72 G HA3 -0.278 3.703 3.960 0.036 0.000 0.218 72 G C 1.540 176.623 174.900 0.306 0.000 1.146 72 G CA 1.061 46.280 45.100 0.198 0.000 0.769 72 G HN 0.418 nan 8.290 nan 0.000 0.547 73 M N -0.857 118.880 119.600 0.228 0.000 2.086 73 M HA -0.007 4.495 4.480 0.036 0.000 0.261 73 M C 2.393 178.829 176.300 0.226 0.000 1.067 73 M CA 1.430 56.857 55.300 0.211 0.000 1.116 73 M CB -0.427 32.268 32.600 0.158 0.000 1.348 73 M HN 0.357 nan 8.290 nan 0.000 0.407 74 Y N 0.705 121.094 120.300 0.148 0.000 2.145 74 Y HA -0.304 4.264 4.550 0.029 0.000 0.286 74 Y C 2.156 178.171 175.900 0.191 0.000 1.145 74 Y CA 1.769 59.954 58.100 0.142 0.000 1.148 74 Y CB -0.631 37.904 38.460 0.125 0.000 0.981 74 Y HN 0.192 nan 8.280 nan 0.000 0.507 75 F N 0.931 120.897 119.950 0.025 0.000 2.126 75 F HA -0.202 4.342 4.527 0.029 0.000 0.299 75 F C 2.162 177.984 175.800 0.038 0.000 1.096 75 F CA 2.455 60.440 58.000 -0.025 0.000 1.255 75 F CB -0.986 38.072 39.000 0.098 0.000 0.997 75 F HN 0.015 nan 8.300 nan 0.000 0.479 76 T N 0.032 114.541 114.554 -0.075 0.000 2.746 76 T HA -0.220 4.151 4.350 0.036 0.000 0.267 76 T C 2.160 176.760 174.700 -0.166 0.000 1.039 76 T CA 1.647 63.697 62.100 -0.083 0.000 1.142 76 T CB -1.055 67.972 68.868 0.264 0.000 0.866 76 T HN 0.452 nan 8.240 nan 0.000 0.444 77 C N 1.926 121.150 119.300 -0.125 0.000 2.429 77 C HA -0.107 4.374 4.460 0.036 0.000 0.277 77 C C 3.263 178.133 174.990 -0.200 0.000 1.262 77 C CA 1.445 60.383 59.018 -0.133 0.000 1.733 77 C CB -1.541 26.149 27.740 -0.083 0.000 2.010 77 C HN 0.814 nan 8.230 nan 0.000 0.483 78 T N 0.052 114.423 114.554 -0.305 0.000 2.746 78 T HA -0.188 4.184 4.350 0.036 0.000 0.267 78 T C 1.700 176.300 174.700 -0.167 0.000 1.039 78 T CA 1.621 63.577 62.100 -0.240 0.000 1.142 78 T CB -0.546 68.181 68.868 -0.235 0.000 0.866 78 T HN 0.343 nan 8.240 nan 0.000 0.444 79 L N 0.767 121.844 121.223 -0.243 0.000 2.046 79 L HA 0.190 4.551 4.340 0.036 0.000 0.208 79 L C 2.418 179.170 176.870 -0.197 0.000 1.077 79 L CA 1.335 56.060 54.840 -0.193 0.000 0.747 79 L CB -0.691 41.130 42.059 -0.397 0.000 0.896 79 L HN 0.352 nan 8.230 nan 0.000 0.432 80 I N -1.611 118.832 120.570 -0.211 0.000 2.127 80 I HA -0.315 3.877 4.170 0.036 0.000 0.241 80 I C 2.311 178.349 176.117 -0.133 0.000 1.075 80 I CA 1.461 62.653 61.300 -0.179 0.000 1.334 80 I CB -0.328 37.582 38.000 -0.151 0.000 1.040 80 I HN 0.084 nan 8.210 nan 0.000 0.405 81 V N 0.862 120.706 119.914 -0.118 0.000 2.358 81 V HA -0.254 3.887 4.120 0.036 0.000 0.246 81 V C 2.226 178.267 176.094 -0.088 0.000 1.047 81 V CA 1.658 63.904 62.300 -0.090 0.000 1.035 81 V CB -0.409 31.365 31.823 -0.081 0.000 0.658 81 V HN 0.375 nan 8.190 nan 0.000 0.452 82 L N -0.174 120.985 121.223 -0.106 0.000 2.341 82 L HA 0.114 4.475 4.340 0.036 0.000 0.214 82 L C 2.301 179.119 176.870 -0.087 0.000 1.115 82 L CA 1.243 56.018 54.840 -0.108 0.000 0.820 82 L CB -0.569 41.392 42.059 -0.164 0.000 0.944 82 L HN 0.461 nan 8.230 nan 0.000 0.452 83 G N -0.585 108.158 108.800 -0.095 0.000 2.724 83 G HA2 0.055 4.037 3.960 0.036 0.000 0.205 83 G HA3 0.055 4.037 3.960 0.036 0.000 0.205 83 G C 1.515 176.379 174.900 -0.061 0.000 1.112 83 G CA -0.117 44.931 45.100 -0.087 0.000 0.793 83 G HN 0.131 nan 8.290 nan 0.000 0.526 84 I N 1.552 122.074 120.570 -0.080 0.000 2.252 84 I HA -0.042 4.150 4.170 0.036 0.000 0.245 84 I C 2.968 179.097 176.117 0.019 0.000 1.102 84 I CA 1.148 62.421 61.300 -0.046 0.000 1.385 84 I CB -0.172 37.781 38.000 -0.079 0.000 1.064 84 I HN 0.219 nan 8.210 nan 0.000 0.414 85 G N 0.170 108.967 108.800 -0.006 0.000 2.402 85 G HA2 -0.189 3.792 3.960 0.036 0.000 0.216 85 G HA3 -0.189 3.792 3.960 0.036 0.000 0.216 85 G C 1.656 176.563 174.900 0.011 0.000 1.162 85 G CA 1.236 46.336 45.100 -0.000 0.000 0.777 85 G HN 0.275 nan 8.290 nan 0.000 0.539 86 T N 0.793 115.354 114.554 0.013 0.000 2.708 86 T HA -0.127 4.245 4.350 0.036 0.000 0.266 86 T C 1.959 176.682 174.700 0.039 0.000 1.037 86 T CA 1.109 63.217 62.100 0.013 0.000 1.146 86 T CB -0.309 68.563 68.868 0.006 0.000 0.865 86 T HN 0.206 nan 8.240 nan 0.000 0.435 87 F N 2.060 121.960 119.950 -0.083 0.000 2.134 87 F HA 0.032 4.579 4.527 0.033 0.000 0.299 87 F C 2.480 178.251 175.800 -0.048 0.000 1.097 87 F CA 0.847 58.799 58.000 -0.080 0.000 1.264 87 F CB -0.638 38.292 39.000 -0.117 0.000 1.001 87 F HN 0.138 nan 8.300 nan 0.000 0.479 88 A N -0.315 122.545 122.820 0.066 0.000 1.908 88 A HA -0.166 4.175 4.320 0.036 0.000 0.218 88 A C 2.291 179.828 177.584 -0.079 0.000 1.181 88 A CA 2.130 54.161 52.037 -0.010 0.000 0.627 88 A CB -1.379 17.636 19.000 0.025 0.000 0.818 88 A HN 0.250 nan 8.150 nan 0.000 0.445 89 V N -0.223 119.655 119.914 -0.060 0.000 2.358 89 V HA -0.217 3.924 4.120 0.036 0.000 0.246 89 V C 3.032 179.073 176.094 -0.087 0.000 1.047 89 V CA 1.822 64.088 62.300 -0.057 0.000 1.035 89 V CB -1.283 30.520 31.823 -0.033 0.000 0.658 89 V HN 0.624 nan 8.190 nan 0.000 0.452 90 A N 0.786 123.520 122.820 -0.144 0.000 1.877 90 A HA -0.169 4.173 4.320 0.036 0.000 0.216 90 A C 2.431 179.887 177.584 -0.214 0.000 1.186 90 A CA 2.358 54.288 52.037 -0.178 0.000 0.620 90 A CB -0.817 18.042 19.000 -0.235 0.000 0.822 90 A HN 0.623 nan 8.150 nan 0.000 0.443 91 V N -0.369 119.342 119.914 -0.337 0.000 2.358 91 V HA -0.268 3.873 4.120 0.036 0.000 0.246 91 V C 2.188 178.215 176.094 -0.111 0.000 1.047 91 V CA 2.414 64.555 62.300 -0.266 0.000 1.035 91 V CB -1.355 30.274 31.823 -0.324 0.000 0.658 91 V HN 0.782 nan 8.190 nan 0.000 0.452 92 E N 0.592 120.740 120.200 -0.086 0.000 2.106 92 E HA -0.200 4.171 4.350 0.036 0.000 0.192 92 E C 2.243 178.839 176.600 -0.007 0.000 0.984 92 E CA 1.146 57.522 56.400 -0.039 0.000 0.806 92 E CB -0.432 29.247 29.700 -0.035 0.000 0.750 92 E HN 0.405 nan 8.360 nan 0.000 0.458 93 R N 0.284 120.790 120.500 0.010 0.000 2.092 93 R HA -0.022 4.339 4.340 0.036 0.000 0.231 93 R C 2.358 178.791 176.300 0.221 0.000 1.119 93 R CA 0.922 57.081 56.100 0.098 0.000 0.970 93 R CB -0.913 29.455 30.300 0.114 0.000 0.864 93 R HN 0.317 nan 8.270 nan 0.000 0.440 94 L N 1.041 122.337 121.223 0.121 0.000 2.056 94 L HA -0.069 4.293 4.340 0.036 0.000 0.207 94 L C 2.157 179.113 176.870 0.142 0.000 1.078 94 L CA 1.359 56.282 54.840 0.140 0.000 0.749 94 L CB -0.565 41.502 42.059 0.014 0.000 0.901 94 L HN 0.069 nan 8.230 nan 0.000 0.433 95 L N -0.447 120.813 121.223 0.062 0.000 2.021 95 L HA -0.321 4.041 4.340 0.036 0.000 0.215 95 L C 2.559 179.445 176.870 0.026 0.000 1.074 95 L CA 2.003 56.863 54.840 0.033 0.000 0.760 95 L CB -0.515 41.545 42.059 0.002 0.000 0.889 95 L HN 0.391 nan 8.230 nan 0.000 0.433 96 E N -0.736 119.462 120.200 -0.003 0.000 2.085 96 E HA -0.244 4.128 4.350 0.036 0.000 0.194 96 E C 2.055 178.554 176.600 -0.168 0.000 0.994 96 E CA 1.573 57.898 56.400 -0.125 0.000 0.801 96 E CB -0.221 29.334 29.700 -0.240 0.000 0.743 96 E HN 0.407 nan 8.360 nan 0.000 0.453 97 F N 0.567 120.506 119.950 -0.019 0.000 2.186 97 F HA -0.092 4.457 4.527 0.036 0.000 0.299 97 F C 2.103 177.896 175.800 -0.012 0.000 1.090 97 F CA 0.795 58.786 58.000 -0.015 0.000 1.307 97 F CB -0.127 38.863 39.000 -0.015 0.000 1.019 97 F HN -0.046 nan 8.300 nan 0.000 0.489 98 L N -0.680 120.640 121.223 0.161 0.000 2.131 98 L HA -0.023 4.338 4.340 0.036 0.000 0.206 98 L C 1.028 177.923 176.870 0.042 0.000 1.087 98 L CA 0.553 55.444 54.840 0.086 0.000 0.767 98 L CB -0.320 41.778 42.059 0.065 0.000 0.917 98 L HN 0.012 nan 8.230 nan 0.000 0.441 99 I N 0.000 120.582 120.570 0.020 0.000 2.984 99 I HA 0.000 4.191 4.170 0.036 0.000 0.288 99 I CA 0.000 61.297 61.300 -0.004 0.000 1.566 99 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 99 I HN 0.000 nan 8.210 nan 0.000 0.494