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 1f56_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVYNIGWSFN VNGARGKSFR AGDVLVFKYI KGQHNVVAVN GRGYAScSAP DATA SEQUENCE RGARTYSSGQ DRIKLTRGQN YFICSFPGHc GGGMKIAINA K 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.477 177.584 -0.179 0.000 1.274 1 A CA 0.000 51.959 52.037 -0.130 0.000 0.836 1 A CB 0.000 18.905 19.000 -0.159 0.000 0.831 2 V N 1.702 121.404 119.914 -0.353 0.000 2.448 2 V HA 0.634 4.743 4.120 -0.018 0.000 0.295 2 V C -1.257 174.572 176.094 -0.441 0.000 1.025 2 V CA -0.308 61.838 62.300 -0.256 0.000 0.859 2 V CB 1.126 32.857 31.823 -0.152 0.000 0.988 2 V HN 0.747 nan 8.190 nan 0.000 0.431 3 Y N 2.628 122.918 120.300 -0.017 0.000 2.409 3 Y HA 0.495 5.051 4.550 0.010 0.000 0.343 3 Y C 0.439 176.281 175.900 -0.095 0.000 0.973 3 Y CA -0.980 57.110 58.100 -0.017 0.000 1.064 3 Y CB 1.729 40.244 38.460 0.091 0.000 1.207 3 Y HN 0.509 nan 8.280 nan 0.000 0.452 4 N N 3.475 122.209 118.700 0.057 0.000 2.455 4 N HA 0.361 5.090 4.740 -0.018 0.000 0.280 4 N C -1.105 174.361 175.510 -0.073 0.000 1.055 4 N CA -0.241 52.785 53.050 -0.041 0.000 0.961 4 N CB 1.635 40.109 38.487 -0.021 0.000 1.121 4 N HN 0.428 nan 8.380 nan 0.000 0.476 5 I N 0.821 121.264 120.570 -0.212 0.000 2.404 5 I HA 0.245 4.404 4.170 -0.018 0.000 0.293 5 I C 1.022 177.102 176.117 -0.061 0.000 0.992 5 I CA -0.813 60.346 61.300 -0.236 0.000 1.149 5 I CB 1.139 38.732 38.000 -0.678 0.000 1.315 5 I HN 0.425 nan 8.210 nan 0.000 0.446 6 G N 6.535 115.356 108.800 0.035 0.000 2.519 6 G HA2 0.039 3.989 3.960 -0.018 0.000 0.306 6 G HA3 0.039 3.989 3.960 -0.018 0.000 0.306 6 G C -0.524 174.493 174.900 0.196 0.000 0.965 6 G CA -0.402 44.759 45.100 0.102 0.000 1.291 6 G HN 0.699 nan 8.290 nan 0.000 0.450 7 W N 4.650 125.942 121.300 -0.012 0.000 2.433 7 W HA 0.462 5.107 4.660 -0.024 0.000 0.331 7 W C 0.072 176.422 176.519 -0.282 0.000 1.110 7 W CA -0.555 56.748 57.345 -0.070 0.000 1.450 7 W CB 0.732 30.243 29.460 0.085 0.000 1.348 7 W HN 0.601 nan 8.180 nan 0.000 0.415 8 S N 2.865 118.216 115.700 -0.582 0.000 2.727 8 S HA 0.370 4.829 4.470 -0.018 0.000 0.278 8 S C 0.281 174.449 174.600 -0.721 0.000 1.186 8 S CA -0.719 57.020 58.200 -0.768 0.000 0.836 8 S CB 0.886 63.933 63.200 -0.256 0.000 1.186 8 S HN 0.274 nan 8.310 nan 0.000 0.499 9 F N 1.807 121.499 119.950 -0.430 0.000 2.161 9 F HA 0.078 4.595 4.527 -0.017 0.000 0.300 9 F C 0.993 176.655 175.800 -0.229 0.000 1.089 9 F CA 1.296 59.100 58.000 -0.327 0.000 1.282 9 F CB -0.532 38.328 39.000 -0.233 0.000 1.010 9 F HN 0.496 nan 8.300 nan 0.000 0.485 10 N N 0.074 118.778 118.700 0.006 0.000 2.801 10 N HA 0.276 5.005 4.740 -0.018 0.000 0.235 10 N C -0.892 174.602 175.510 -0.026 0.000 1.069 10 N CA -0.140 52.909 53.050 -0.001 0.000 0.946 10 N CB 0.861 39.360 38.487 0.019 0.000 1.212 10 N HN -0.216 nan 8.380 nan 0.000 0.509 11 V N 1.940 121.831 119.914 -0.037 0.000 2.763 11 V HA 0.090 4.199 4.120 -0.018 0.000 0.306 11 V C 0.344 176.474 176.094 0.061 0.000 1.059 11 V CA -0.093 62.224 62.300 0.028 0.000 1.138 11 V CB 0.035 31.929 31.823 0.118 0.000 0.940 11 V HN 0.825 nan 8.190 nan 0.000 0.489 12 N N 1.272 120.015 118.700 0.072 0.000 2.494 12 N HA 0.702 5.431 4.740 -0.018 0.000 0.270 12 N C 0.128 175.666 175.510 0.047 0.000 1.285 12 N CA -0.166 52.916 53.050 0.055 0.000 0.812 12 N CB 1.971 40.482 38.487 0.040 0.000 1.557 12 N HN 0.919 nan 8.380 nan 0.000 0.487 13 G N -1.310 107.517 108.800 0.045 0.000 2.195 13 G HA2 -0.002 3.947 3.960 -0.018 0.000 0.224 13 G HA3 -0.002 3.947 3.960 -0.018 0.000 0.224 13 G C 0.175 175.121 174.900 0.077 0.000 0.990 13 G CA 0.105 45.232 45.100 0.045 0.000 0.639 13 G HN 1.348 nan 8.290 nan 0.000 0.514 14 A N 0.488 123.367 122.820 0.098 0.000 3.113 14 A HA 0.714 5.023 4.320 -0.018 0.000 0.307 14 A C 1.053 178.740 177.584 0.172 0.000 1.025 14 A CA 0.501 52.664 52.037 0.211 0.000 1.012 14 A CB -0.112 18.955 19.000 0.111 0.000 1.085 14 A HN 0.855 nan 8.150 nan 0.000 0.519 15 R N -1.138 119.407 120.500 0.074 0.000 2.527 15 R HA 0.300 4.629 4.340 -0.018 0.000 0.402 15 R C 0.649 176.934 176.300 -0.025 0.000 0.933 15 R CA 0.479 56.602 56.100 0.037 0.000 1.171 15 R CB 0.336 30.661 30.300 0.041 0.000 1.612 15 R HN 0.328 nan 8.270 nan 0.000 0.546 16 G N 1.076 109.821 108.800 -0.091 0.000 4.765 16 G HA2 0.241 4.190 3.960 -0.018 0.000 0.276 16 G HA3 0.241 4.190 3.960 -0.018 0.000 0.276 16 G C -0.724 174.046 174.900 -0.216 0.000 0.986 16 G CA -0.274 44.756 45.100 -0.117 0.000 0.755 16 G HN -0.071 nan 8.290 nan 0.000 0.391 17 K N -0.213 119.932 120.400 -0.425 0.000 2.346 17 K HA 0.750 5.059 4.320 -0.018 0.000 0.238 17 K C -0.478 175.703 176.600 -0.698 0.000 1.039 17 K CA -0.844 55.056 56.287 -0.644 0.000 0.861 17 K CB 1.844 33.651 32.500 -1.155 0.000 1.278 17 K HN -0.074 nan 8.250 nan 0.000 0.460 18 S N 1.244 116.604 115.700 -0.567 0.000 2.475 18 S HA 0.435 4.894 4.470 -0.018 0.000 0.249 18 S C -1.019 173.379 174.600 -0.337 0.000 1.298 18 S CA -0.730 57.260 58.200 -0.349 0.000 1.125 18 S CB -0.644 62.460 63.200 -0.160 0.000 1.054 18 S HN 0.393 nan 8.310 nan 0.000 0.484 19 F N 3.774 123.637 119.950 -0.146 0.000 2.529 19 F HA 0.406 4.879 4.527 -0.091 0.000 0.365 19 F C 1.424 177.196 175.800 -0.048 0.000 1.102 19 F CA -0.165 57.756 58.000 -0.132 0.000 1.271 19 F CB 0.607 39.515 39.000 -0.153 0.000 1.120 19 F HN 0.166 nan 8.300 nan 0.000 0.579 20 R N 1.874 122.494 120.500 0.200 0.000 2.750 20 R HA 0.574 4.903 4.340 -0.018 0.000 0.281 20 R C -0.648 175.716 176.300 0.107 0.000 0.972 20 R CA -1.221 54.950 56.100 0.118 0.000 0.912 20 R CB 1.844 32.200 30.300 0.094 0.000 1.187 20 R HN 0.718 nan 8.270 nan 0.000 0.464 21 A N 0.494 123.353 122.820 0.064 0.000 2.565 21 A HA 0.368 4.677 4.320 -0.018 0.000 0.237 21 A C 1.283 178.900 177.584 0.055 0.000 1.053 21 A CA 1.370 53.434 52.037 0.046 0.000 0.755 21 A CB -0.342 18.673 19.000 0.026 0.000 0.980 21 A HN 0.981 nan 8.150 nan 0.000 0.506 22 G N 1.709 110.541 108.800 0.053 0.000 2.258 22 G HA2 -0.198 3.752 3.960 -0.018 0.000 0.233 22 G HA3 -0.198 3.752 3.960 -0.018 0.000 0.233 22 G C 0.088 175.032 174.900 0.072 0.000 1.006 22 G CA 0.319 45.450 45.100 0.053 0.000 0.620 22 G HN 0.841 nan 8.290 nan 0.000 0.511 23 D N 0.368 120.836 120.400 0.113 0.000 2.378 23 D HA 0.456 5.085 4.640 -0.018 0.000 0.238 23 D C 0.441 176.814 176.300 0.122 0.000 1.180 23 D CA 0.328 54.430 54.000 0.170 0.000 0.895 23 D CB 1.699 42.701 40.800 0.336 0.000 1.192 23 D HN 0.226 nan 8.370 nan 0.000 0.438 24 V N 2.405 122.387 119.914 0.114 0.000 2.495 24 V HA 0.337 4.447 4.120 -0.018 0.000 0.298 24 V C 0.196 176.317 176.094 0.046 0.000 1.031 24 V CA -0.748 61.583 62.300 0.051 0.000 0.871 24 V CB 1.611 33.442 31.823 0.013 0.000 0.988 24 V HN 0.282 nan 8.190 nan 0.000 0.432 25 L N 4.684 125.881 121.223 -0.043 0.000 2.322 25 L HA 0.648 4.978 4.340 -0.018 0.000 0.279 25 L C -0.682 176.071 176.870 -0.195 0.000 1.036 25 L CA -0.843 53.889 54.840 -0.180 0.000 0.807 25 L CB 2.061 43.862 42.059 -0.430 0.000 1.226 25 L HN 0.333 nan 8.230 nan 0.000 0.433 26 V N 3.143 122.911 119.914 -0.243 0.000 2.326 26 V HA 0.293 4.402 4.120 -0.018 0.000 0.281 26 V C -0.441 175.510 176.094 -0.239 0.000 1.015 26 V CA -0.420 61.788 62.300 -0.152 0.000 0.823 26 V CB 1.040 32.812 31.823 -0.086 0.000 1.009 26 V HN 0.364 nan 8.190 nan 0.000 0.436 27 F N 4.259 124.082 119.950 -0.211 0.000 2.438 27 F HA 0.386 4.896 4.527 -0.029 0.000 0.360 27 F C 0.921 176.755 175.800 0.057 0.000 1.118 27 F CA -0.163 57.743 58.000 -0.156 0.000 1.164 27 F CB 0.573 39.328 39.000 -0.408 0.000 1.131 27 F HN 0.285 nan 8.300 nan 0.000 0.527 28 K N 5.457 125.991 120.400 0.223 0.000 2.235 28 K HA 0.532 4.842 4.320 -0.018 0.000 0.266 28 K C -1.219 175.590 176.600 0.349 0.000 0.980 28 K CA -0.713 55.670 56.287 0.160 0.000 0.849 28 K CB 1.645 34.184 32.500 0.066 0.000 1.098 28 K HN 0.630 nan 8.250 nan 0.000 0.445 29 Y N -0.785 119.609 120.300 0.156 0.000 2.750 29 Y HA 0.404 4.942 4.550 -0.019 0.000 0.335 29 Y C -1.089 174.899 175.900 0.147 0.000 1.252 29 Y CA -1.610 56.596 58.100 0.177 0.000 1.064 29 Y CB 0.436 39.060 38.460 0.275 0.000 1.321 29 Y HN 0.159 nan 8.280 nan 0.000 0.451 30 I N 2.651 123.383 120.570 0.271 0.000 2.396 30 I HA 0.183 4.342 4.170 -0.018 0.000 0.289 30 I C 0.372 176.588 176.117 0.165 0.000 1.056 30 I CA -0.396 60.984 61.300 0.134 0.000 1.365 30 I CB 0.819 38.905 38.000 0.143 0.000 1.407 30 I HN 0.672 nan 8.210 nan 0.000 0.509 31 K N 4.811 125.227 120.400 0.027 0.000 2.472 31 K HA 0.217 4.526 4.320 -0.018 0.000 0.280 31 K C 1.034 177.736 176.600 0.169 0.000 1.028 31 K CA 1.031 57.372 56.287 0.091 0.000 1.045 31 K CB 0.234 32.752 32.500 0.029 0.000 0.902 31 K HN 0.913 nan 8.250 nan 0.000 0.478 32 G N 3.000 111.956 108.800 0.260 0.000 2.195 32 G HA2 -0.256 3.694 3.960 -0.018 0.000 0.224 32 G HA3 -0.256 3.694 3.960 -0.018 0.000 0.224 32 G C 0.712 175.774 174.900 0.269 0.000 0.990 32 G CA 0.386 45.644 45.100 0.263 0.000 0.639 32 G HN 0.687 nan 8.290 nan 0.000 0.514 33 Q N -0.781 119.071 119.800 0.087 0.000 2.396 33 Q HA 0.243 4.572 4.340 -0.018 0.000 0.220 33 Q C 0.700 175.923 176.000 -1.296 0.000 0.900 33 Q CA 0.460 56.075 55.803 -0.312 0.000 0.925 33 Q CB 0.566 29.180 28.738 -0.206 0.000 1.065 33 Q HN 0.715 nan 8.270 nan 0.000 0.535 34 H N -0.647 117.998 119.070 -0.708 0.000 2.933 34 H HA 0.333 4.880 4.556 -0.015 0.000 0.310 34 H C -0.996 174.022 175.328 -0.516 0.000 1.351 34 H CA -0.764 54.589 56.048 -1.158 0.000 1.137 34 H CB 1.399 30.643 29.762 -0.863 0.000 1.853 34 H HN 0.110 nan 8.280 nan 0.000 0.539 35 N N -0.857 117.770 118.700 -0.121 0.000 2.853 35 N HA 0.441 5.170 4.740 -0.018 0.000 0.258 35 N C -1.724 173.876 175.510 0.150 0.000 1.444 35 N CA -0.699 52.441 53.050 0.150 0.000 0.837 35 N CB 1.445 40.145 38.487 0.354 0.000 1.489 35 N HN 0.231 nan 8.380 nan 0.000 0.529 36 V N 0.049 120.022 119.914 0.097 0.000 2.531 36 V HA 0.605 4.715 4.120 -0.018 0.000 0.301 36 V C -0.815 175.356 176.094 0.128 0.000 1.034 36 V CA -0.743 61.488 62.300 -0.115 0.000 0.865 36 V CB 1.517 32.894 31.823 -0.742 0.000 0.995 36 V HN 0.574 nan 8.190 nan 0.000 0.424 37 V N 3.513 123.528 119.914 0.168 0.000 2.487 37 V HA 0.765 4.874 4.120 -0.018 0.000 0.298 37 V C 0.374 176.593 176.094 0.208 0.000 1.028 37 V CA -0.676 61.745 62.300 0.201 0.000 0.860 37 V CB 1.877 33.791 31.823 0.152 0.000 0.991 37 V HN 0.987 nan 8.190 nan 0.000 0.427 38 A N 5.050 127.990 122.820 0.200 0.000 2.320 38 A HA 0.811 5.121 4.320 -0.018 0.000 0.287 38 A C -0.139 177.454 177.584 0.016 0.000 1.181 38 A CA -0.289 51.768 52.037 0.033 0.000 0.831 38 A CB 0.750 19.783 19.000 0.055 0.000 1.102 38 A HN 1.369 nan 8.150 nan 0.000 0.513 39 V N 0.793 120.704 119.914 -0.005 0.000 3.155 39 V HA 0.753 4.862 4.120 -0.018 0.000 0.313 39 V C -0.219 175.900 176.094 0.043 0.000 1.162 39 V CA -0.988 61.331 62.300 0.030 0.000 1.048 39 V CB 1.792 33.652 31.823 0.061 0.000 1.092 39 V HN 0.976 nan 8.190 nan 0.000 0.447 40 N N 0.613 119.319 118.700 0.009 0.000 2.495 40 N HA 0.472 5.202 4.740 -0.018 0.000 0.294 40 N C 1.192 176.546 175.510 -0.260 0.000 1.276 40 N CA 0.082 53.136 53.050 0.008 0.000 0.973 40 N CB 0.307 38.797 38.487 0.005 0.000 1.143 40 N HN 0.896 nan 8.380 nan 0.000 0.589 41 G N -0.383 108.200 108.800 -0.361 0.000 2.491 41 G HA2 -0.338 3.611 3.960 -0.018 0.000 0.218 41 G HA3 -0.338 3.611 3.960 -0.018 0.000 0.218 41 G C 1.384 176.099 174.900 -0.308 0.000 1.180 41 G CA 0.917 45.639 45.100 -0.630 0.000 0.774 41 G HN 0.681 nan 8.290 nan 0.000 0.562 42 R N 0.532 120.943 120.500 -0.149 0.000 2.096 42 R HA -0.027 4.302 4.340 -0.018 0.000 0.235 42 R C 2.718 178.976 176.300 -0.069 0.000 1.127 42 R CA 1.530 57.580 56.100 -0.082 0.000 0.968 42 R CB -0.704 29.567 30.300 -0.049 0.000 0.861 42 R HN 0.337 nan 8.270 nan 0.000 0.440 43 G N -0.372 108.388 108.800 -0.067 0.000 2.422 43 G HA2 -0.311 3.638 3.960 -0.018 0.000 0.218 43 G HA3 -0.311 3.638 3.960 -0.018 0.000 0.218 43 G C 1.214 176.108 174.900 -0.010 0.000 1.140 43 G CA 0.572 45.654 45.100 -0.029 0.000 0.775 43 G HN 0.437 nan 8.290 nan 0.000 0.545 44 Y N 1.920 122.097 120.300 -0.206 0.000 2.163 44 Y HA 0.090 4.652 4.550 0.021 0.000 0.288 44 Y C 2.905 178.739 175.900 -0.110 0.000 1.136 44 Y CA 1.294 59.290 58.100 -0.173 0.000 1.147 44 Y CB -0.442 37.768 38.460 -0.418 0.000 0.987 44 Y HN 0.227 nan 8.280 nan 0.000 0.509 45 A N -0.474 122.306 122.820 -0.068 0.000 1.940 45 A HA -0.194 4.115 4.320 -0.018 0.000 0.219 45 A C 2.214 179.732 177.584 -0.110 0.000 1.176 45 A CA 2.245 54.224 52.037 -0.096 0.000 0.631 45 A CB -1.163 17.818 19.000 -0.032 0.000 0.814 45 A HN 0.558 nan 8.150 nan 0.000 0.446 46 S N -3.544 112.107 115.700 -0.081 0.000 2.557 46 S HA 0.210 4.669 4.470 -0.018 0.000 0.223 46 S C 0.582 175.148 174.600 -0.057 0.000 0.969 46 S CA 0.346 58.510 58.200 -0.060 0.000 0.927 46 S CB -0.966 62.212 63.200 -0.037 0.000 0.806 46 S HN 0.855 nan 8.310 nan 0.000 0.489 47 c N 1.906 120.456 118.600 -0.083 0.000 4.365 47 c HA -0.132 4.427 4.570 -0.018 0.000 0.299 47 c C 0.447 174.532 174.090 -0.009 0.000 1.409 47 c CA 0.533 56.831 56.329 -0.051 0.000 2.007 47 c CB -3.013 39.471 42.510 -0.043 0.000 1.264 47 c HN 0.693 nan 8.230 nan 0.000 0.777 48 S N 0.122 115.818 115.700 -0.007 0.000 2.596 48 S HA 0.714 5.173 4.470 -0.018 0.000 0.318 48 S C 0.048 174.655 174.600 0.012 0.000 1.097 48 S CA 0.238 58.440 58.200 0.003 0.000 1.080 48 S CB 1.563 64.759 63.200 -0.006 0.000 0.991 48 S HN 0.825 nan 8.310 nan 0.000 0.471 49 A N 4.511 127.344 122.820 0.022 0.000 2.309 49 A HA 0.728 5.037 4.320 -0.018 0.000 0.298 49 A C -2.465 175.125 177.584 0.010 0.000 1.165 49 A CA -1.475 50.577 52.037 0.026 0.000 0.821 49 A CB -0.356 18.668 19.000 0.041 0.000 1.102 49 A HN 0.510 nan 8.150 nan 0.000 0.500 50 P HA 0.104 nan 4.420 nan 0.000 0.272 50 P C 1.071 178.368 177.300 -0.004 0.000 1.223 50 P CA -0.551 62.548 63.100 -0.002 0.000 0.784 50 P CB 0.594 32.292 31.700 -0.003 0.000 0.923 51 R N 1.974 122.468 120.500 -0.008 0.000 2.140 51 R HA -0.150 4.179 4.340 -0.018 0.000 0.250 51 R C 1.366 177.657 176.300 -0.016 0.000 1.150 51 R CA 2.495 58.587 56.100 -0.012 0.000 0.966 51 R CB -2.121 28.171 30.300 -0.013 0.000 0.869 51 R HN 0.580 nan 8.270 nan 0.000 0.445 52 G N 0.391 109.182 108.800 -0.015 0.000 3.371 52 G HA2 0.441 4.391 3.960 -0.018 0.000 0.248 52 G HA3 0.441 4.391 3.960 -0.018 0.000 0.248 52 G C 0.220 175.105 174.900 -0.025 0.000 1.161 52 G CA 0.093 45.180 45.100 -0.021 0.000 0.796 52 G HN 0.658 nan 8.290 nan 0.000 0.539 53 A N 0.605 123.414 122.820 -0.018 0.000 2.483 53 A HA 0.434 4.743 4.320 -0.018 0.000 0.238 53 A C 0.765 178.322 177.584 -0.046 0.000 1.070 53 A CA -0.324 51.703 52.037 -0.016 0.000 0.770 53 A CB 0.360 19.363 19.000 0.006 0.000 1.008 53 A HN 0.271 nan 8.150 nan 0.000 0.497 54 R N 1.231 121.689 120.500 -0.071 0.000 2.484 54 R HA 0.149 4.478 4.340 -0.018 0.000 0.293 54 R C -0.627 175.547 176.300 -0.211 0.000 1.023 54 R CA 0.606 56.587 56.100 -0.199 0.000 1.037 54 R CB 0.130 30.266 30.300 -0.274 0.000 0.951 54 R HN 0.728 nan 8.270 nan 0.000 0.418 55 T N 4.935 119.346 114.554 -0.239 0.000 2.791 55 T HA 0.320 4.660 4.350 -0.018 0.000 0.288 55 T C -0.867 173.743 174.700 -0.151 0.000 0.999 55 T CA -0.468 61.574 62.100 -0.098 0.000 0.952 55 T CB 0.409 69.268 68.868 -0.015 0.000 0.938 55 T HN 0.268 nan 8.240 nan 0.000 0.444 56 Y N 1.087 121.412 120.300 0.042 0.000 2.323 56 Y HA 0.421 4.962 4.550 -0.015 0.000 0.331 56 Y C 1.271 177.256 175.900 0.143 0.000 1.092 56 Y CA -0.762 57.372 58.100 0.058 0.000 1.150 56 Y CB 1.458 39.919 38.460 0.001 0.000 1.200 56 Y HN 0.610 nan 8.280 nan 0.000 0.472 57 S N -0.783 115.102 115.700 0.308 0.000 2.960 57 S HA -0.037 4.422 4.470 -0.018 0.000 0.256 57 S C 1.388 176.148 174.600 0.268 0.000 1.017 57 S CA 0.133 58.537 58.200 0.341 0.000 1.144 57 S CB 0.154 63.503 63.200 0.248 0.000 1.109 57 S HN 0.740 nan 8.310 nan 0.000 0.638 58 S N 1.686 117.495 115.700 0.182 0.000 2.423 58 S HA 0.204 4.663 4.470 -0.018 0.000 0.231 58 S C 1.866 176.374 174.600 -0.153 0.000 1.014 58 S CA 1.237 59.460 58.200 0.039 0.000 0.965 58 S CB -0.434 62.791 63.200 0.042 0.000 0.785 58 S HN 1.128 nan 8.310 nan 0.000 0.495 59 G N 0.372 108.877 108.800 -0.492 0.000 2.195 59 G HA2 -0.267 3.682 3.960 -0.018 0.000 0.246 59 G HA3 -0.267 3.682 3.960 -0.018 0.000 0.246 59 G C 0.144 174.651 174.900 -0.655 0.000 0.984 59 G CA 0.319 44.711 45.100 -1.180 0.000 0.633 59 G HN 0.753 nan 8.290 nan 0.000 0.525 60 Q N 0.930 120.561 119.800 -0.281 0.000 3.214 60 Q HA 0.214 4.543 4.340 -0.018 0.000 0.277 60 Q C -1.307 174.675 176.000 -0.029 0.000 0.737 60 Q CA -0.425 55.312 55.803 -0.110 0.000 0.971 60 Q CB 0.273 28.959 28.738 -0.088 0.000 1.528 60 Q HN 0.404 nan 8.270 nan 0.000 0.375 61 D N 1.764 122.177 120.400 0.021 0.000 2.351 61 D HA 0.151 4.780 4.640 -0.018 0.000 0.251 61 D C -0.230 176.044 176.300 -0.043 0.000 1.137 61 D CA 0.120 54.114 54.000 -0.010 0.000 0.879 61 D CB 0.928 41.676 40.800 -0.086 0.000 1.181 61 D HN 0.276 nan 8.370 nan 0.000 0.448 62 R N 2.329 122.790 120.500 -0.064 0.000 2.215 62 R HA 0.505 4.835 4.340 -0.018 0.000 0.336 62 R C -0.252 175.985 176.300 -0.105 0.000 0.996 62 R CA -0.472 55.593 56.100 -0.058 0.000 0.847 62 R CB 1.027 31.314 30.300 -0.022 0.000 1.127 62 R HN 0.353 nan 8.270 nan 0.000 0.465 63 I N 2.519 123.025 120.570 -0.106 0.000 2.436 63 I HA 0.270 4.429 4.170 -0.018 0.000 0.289 63 I C -0.109 176.008 176.117 0.000 0.000 1.010 63 I CA -0.843 60.396 61.300 -0.101 0.000 1.098 63 I CB 2.160 40.038 38.000 -0.203 0.000 1.266 63 I HN 0.314 nan 8.210 nan 0.000 0.434 64 K N 6.821 127.242 120.400 0.035 0.000 2.297 64 K HA 0.472 4.781 4.320 -0.018 0.000 0.286 64 K C -0.834 175.809 176.600 0.071 0.000 1.053 64 K CA -0.489 55.828 56.287 0.049 0.000 0.940 64 K CB 0.797 33.324 32.500 0.045 0.000 1.019 64 K HN 0.559 nan 8.250 nan 0.000 0.475 65 L N 3.989 125.249 121.223 0.061 0.000 2.380 65 L HA 0.175 4.504 4.340 -0.018 0.000 0.273 65 L C 0.744 177.629 176.870 0.025 0.000 1.138 65 L CA -0.376 54.493 54.840 0.048 0.000 0.832 65 L CB 1.135 43.201 42.059 0.011 0.000 1.124 65 L HN 0.797 nan 8.230 nan 0.000 0.454 66 T N 0.309 114.861 114.554 -0.002 0.000 2.943 66 T HA 0.362 4.701 4.350 -0.018 0.000 0.284 66 T C 0.032 174.715 174.700 -0.028 0.000 1.015 66 T CA -1.001 61.092 62.100 -0.011 0.000 1.042 66 T CB 1.442 70.297 68.868 -0.022 0.000 1.055 66 T HN 0.584 nan 8.240 nan 0.000 0.500 67 R N 0.669 121.158 120.500 -0.017 0.000 2.585 67 R HA 0.434 4.763 4.340 -0.018 0.000 0.275 67 R C 0.980 177.252 176.300 -0.046 0.000 1.018 67 R CA 1.530 57.617 56.100 -0.021 0.000 1.072 67 R CB -0.797 29.497 30.300 -0.009 0.000 0.953 67 R HN 1.312 nan 8.270 nan 0.000 0.419 68 G N 2.159 110.925 108.800 -0.055 0.000 2.512 68 G HA2 -0.213 3.736 3.960 -0.018 0.000 0.210 68 G HA3 -0.213 3.736 3.960 -0.018 0.000 0.210 68 G C -1.272 173.531 174.900 -0.162 0.000 1.295 68 G CA -0.668 44.380 45.100 -0.087 0.000 0.934 68 G HN 0.609 nan 8.290 nan 0.000 0.554 69 Q N 1.234 120.887 119.800 -0.245 0.000 2.332 69 Q HA 0.301 4.630 4.340 -0.018 0.000 0.263 69 Q C 0.038 175.667 176.000 -0.618 0.000 0.979 69 Q CA 0.239 55.744 55.803 -0.497 0.000 0.885 69 Q CB 0.569 28.895 28.738 -0.686 0.000 1.218 69 Q HN 0.536 nan 8.270 nan 0.000 0.405 70 N N 3.227 121.522 118.700 -0.674 0.000 2.491 70 N HA 0.227 4.956 4.740 -0.018 0.000 0.274 70 N C -1.307 173.706 175.510 -0.829 0.000 1.023 70 N CA -0.257 52.415 53.050 -0.630 0.000 0.902 70 N CB 1.060 39.366 38.487 -0.302 0.000 1.267 70 N HN 0.328 nan 8.380 nan 0.000 0.503 71 Y N 1.819 121.725 120.300 -0.656 0.000 2.328 71 Y HA 0.491 5.068 4.550 0.045 0.000 0.337 71 Y C -0.235 175.291 175.900 -0.623 0.000 1.008 71 Y CA -0.543 57.225 58.100 -0.554 0.000 1.129 71 Y CB 0.755 38.981 38.460 -0.390 0.000 1.185 71 Y HN 0.319 nan 8.280 nan 0.000 0.476 72 F N 3.948 124.050 119.950 0.253 0.000 2.565 72 F HA 0.724 5.225 4.527 -0.043 0.000 0.313 72 F C -0.200 175.828 175.800 0.380 0.000 1.091 72 F CA -1.264 56.838 58.000 0.169 0.000 0.915 72 F CB 1.843 40.770 39.000 -0.121 0.000 1.208 72 F HN 0.310 nan 8.300 nan 0.000 0.453 73 I N -0.656 120.212 120.570 0.497 0.000 3.095 73 I HA 0.719 4.878 4.170 -0.018 0.000 0.310 73 I C -1.485 174.915 176.117 0.472 0.000 1.196 73 I CA -0.872 60.705 61.300 0.462 0.000 0.985 73 I CB 2.029 40.182 38.000 0.255 0.000 1.250 73 I HN 0.679 nan 8.210 nan 0.000 0.446 74 C N 2.783 122.293 119.300 0.351 0.000 2.319 74 C HA 0.597 5.046 4.460 -0.018 0.000 0.335 74 C C 1.540 176.645 174.990 0.192 0.000 1.274 74 C CA 0.332 59.506 59.018 0.260 0.000 1.806 74 C CB 0.824 28.567 27.740 0.004 0.000 2.329 74 C HN 0.917 nan 8.230 nan 0.000 0.524 75 S N 3.958 119.786 115.700 0.212 0.000 2.577 75 S HA 0.260 4.720 4.470 -0.018 0.000 0.219 75 S C 0.045 174.715 174.600 0.118 0.000 0.962 75 S CA -0.243 58.045 58.200 0.146 0.000 0.921 75 S CB -0.439 62.825 63.200 0.107 0.000 0.789 75 S HN 0.654 nan 8.310 nan 0.000 0.497 76 F N 3.650 123.467 119.950 -0.222 0.000 2.578 76 F HA 0.351 4.867 4.527 -0.018 0.000 0.376 76 F C -2.192 173.453 175.800 -0.258 0.000 1.085 76 F CA -2.145 55.606 58.000 -0.415 0.000 1.260 76 F CB -0.234 38.086 39.000 -1.135 0.000 1.095 76 F HN 0.053 nan 8.300 nan 0.000 0.573 77 P HA 0.111 nan 4.420 nan 0.000 0.261 77 P C 0.672 178.087 177.300 0.192 0.000 1.183 77 P CA 1.431 64.568 63.100 0.060 0.000 0.761 77 P CB 0.351 32.061 31.700 0.016 0.000 0.785 78 G N 2.118 111.036 108.800 0.197 0.000 2.253 78 G HA2 -0.327 3.622 3.960 -0.018 0.000 0.251 78 G HA3 -0.327 3.622 3.960 -0.018 0.000 0.251 78 G C 1.133 176.266 174.900 0.389 0.000 0.998 78 G CA 0.232 45.483 45.100 0.253 0.000 0.621 78 G HN 0.655 nan 8.290 nan 0.000 0.524 79 H N -0.827 118.362 119.070 0.198 0.000 2.333 79 H HA -0.024 4.520 4.556 -0.020 0.000 0.302 79 H C 2.865 178.220 175.328 0.047 0.000 1.075 79 H CA 1.295 57.431 56.048 0.145 0.000 1.348 79 H CB -0.035 29.687 29.762 -0.067 0.000 1.393 79 H HN 0.513 nan 8.280 nan 0.000 0.509 80 c N 0.879 119.576 118.600 0.162 0.000 2.446 80 c HA -0.019 4.541 4.570 -0.018 0.000 0.277 80 c C 3.045 177.161 174.090 0.042 0.000 1.275 80 c CA 1.234 57.601 56.329 0.063 0.000 1.727 80 c CB -1.273 41.267 42.510 0.050 0.000 2.010 80 c HN 0.671 nan 8.230 nan 0.000 0.486 81 G N -0.689 108.150 108.800 0.065 0.000 2.471 81 G HA2 0.089 4.038 3.960 -0.018 0.000 0.219 81 G HA3 0.089 4.038 3.960 -0.018 0.000 0.219 81 G C 1.587 176.520 174.900 0.054 0.000 1.125 81 G CA 0.972 46.095 45.100 0.039 0.000 0.775 81 G HN 0.679 nan 8.290 nan 0.000 0.548 82 G N -0.644 108.225 108.800 0.114 0.000 3.088 82 G HA2 0.388 4.338 3.960 -0.018 0.000 0.212 82 G HA3 0.388 4.338 3.960 -0.018 0.000 0.212 82 G C 1.139 176.116 174.900 0.129 0.000 1.173 82 G CA 0.387 45.562 45.100 0.125 0.000 0.779 82 G HN 1.310 nan 8.290 nan 0.000 0.540 83 G N -0.485 108.357 108.800 0.070 0.000 2.159 83 G HA2 -0.265 3.684 3.960 -0.018 0.000 0.227 83 G HA3 -0.265 3.684 3.960 -0.018 0.000 0.227 83 G C 0.445 175.326 174.900 -0.031 0.000 0.986 83 G CA 0.188 45.305 45.100 0.029 0.000 0.651 83 G HN 0.455 nan 8.290 nan 0.000 0.523 84 M N 1.400 120.938 119.600 -0.103 0.000 2.974 84 M HA 0.473 4.942 4.480 -0.018 0.000 0.301 84 M C 0.319 176.520 176.300 -0.164 0.000 1.409 84 M CA 0.186 55.271 55.300 -0.358 0.000 1.515 84 M CB -0.355 31.860 32.600 -0.643 0.000 1.163 84 M HN 0.403 nan 8.290 nan 0.000 0.520 85 K N 2.831 123.256 120.400 0.042 0.000 2.597 85 K HA 0.731 5.040 4.320 -0.018 0.000 0.282 85 K C -1.683 175.231 176.600 0.524 0.000 0.975 85 K CA -1.035 55.477 56.287 0.375 0.000 0.867 85 K CB 1.871 34.468 32.500 0.162 0.000 1.465 85 K HN 0.496 nan 8.250 nan 0.000 0.417 86 I N 0.443 121.456 120.570 0.737 0.000 2.787 86 I HA 0.612 4.771 4.170 -0.018 0.000 0.294 86 I C -1.816 174.553 176.117 0.420 0.000 1.365 86 I CA -0.712 60.926 61.300 0.562 0.000 1.029 86 I CB 2.343 40.636 38.000 0.489 0.000 1.313 86 I HN 0.980 nan 8.210 nan 0.000 0.431 87 A N 8.121 131.044 122.820 0.172 0.000 2.304 87 A HA 0.790 5.099 4.320 -0.018 0.000 0.314 87 A C -1.127 176.402 177.584 -0.093 0.000 1.187 87 A CA -0.418 51.529 52.037 -0.150 0.000 0.810 87 A CB 0.683 19.525 19.000 -0.264 0.000 1.183 87 A HN 0.588 nan 8.150 nan 0.000 0.487 88 I N 2.326 122.799 120.570 -0.161 0.000 2.406 88 I HA 0.231 4.390 4.170 -0.018 0.000 0.290 88 I C -0.361 175.638 176.117 -0.197 0.000 0.999 88 I CA -0.679 60.521 61.300 -0.166 0.000 1.124 88 I CB 2.114 39.935 38.000 -0.299 0.000 1.289 88 I HN 0.739 nan 8.210 nan 0.000 0.441 89 N N 5.207 123.851 118.700 -0.095 0.000 2.426 89 N HA 0.552 5.281 4.740 -0.018 0.000 0.257 89 N C -0.812 174.702 175.510 0.005 0.000 1.002 89 N CA -0.249 52.755 53.050 -0.075 0.000 0.942 89 N CB 1.318 39.780 38.487 -0.042 0.000 1.112 89 N HN 0.677 nan 8.380 nan 0.000 0.499 90 A N 3.559 126.366 122.820 -0.022 0.000 2.276 90 A HA 0.512 4.821 4.320 -0.018 0.000 0.316 90 A C -0.063 177.534 177.584 0.022 0.000 1.229 90 A CA -0.715 51.343 52.037 0.036 0.000 0.851 90 A CB 0.514 19.522 19.000 0.014 0.000 1.165 90 A HN 0.584 nan 8.150 nan 0.000 0.513 91 K N 0.000 120.424 120.400 0.041 0.000 2.780 91 K HA 0.000 4.309 4.320 -0.018 0.000 0.191 91 K CA 0.000 56.300 56.287 0.022 0.000 0.838 91 K CB 0.000 32.512 32.500 0.020 0.000 1.064 91 K HN 0.000 nan 8.250 nan 0.000 0.543