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 1kx3_1_C DATA FIRST_RESID 14 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAVRNDEEL NKLLGRVTIA QGGVLPNIQS DATA SEQUENCE VLLPKKT 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.590 177.584 0.010 0.000 1.274 14 A CA 0.000 52.042 52.037 0.009 0.000 0.836 14 A CB 0.000 19.005 19.000 0.009 0.000 0.831 15 K N 0.491 120.899 120.400 0.013 0.000 2.542 15 K HA 0.582 4.902 4.320 -0.000 0.000 0.259 15 K C -0.515 176.096 176.600 0.018 0.000 0.932 15 K CA -0.250 56.046 56.287 0.015 0.000 0.820 15 K CB 2.239 34.747 32.500 0.014 0.000 1.345 15 K HN 1.053 nan 8.250 nan 0.000 0.432 16 T N -0.814 113.752 114.554 0.020 0.000 2.900 16 T HA 0.150 4.500 4.350 -0.000 0.000 0.307 16 T C 1.092 175.810 174.700 0.031 0.000 1.065 16 T CA -0.342 61.773 62.100 0.025 0.000 1.105 16 T CB 0.897 69.780 68.868 0.025 0.000 0.979 16 T HN 0.550 nan 8.240 nan 0.000 0.544 17 R N 0.969 121.493 120.500 0.040 0.000 2.148 17 R HA -0.045 4.295 4.340 -0.000 0.000 0.227 17 R C 2.738 179.064 176.300 0.043 0.000 1.103 17 R CA 1.080 57.207 56.100 0.045 0.000 0.983 17 R CB -0.418 29.919 30.300 0.063 0.000 0.874 17 R HN 0.656 nan 8.270 nan 0.000 0.451 18 S N 0.607 116.335 115.700 0.046 0.000 2.368 18 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 18 S C 2.119 176.742 174.600 0.038 0.000 1.029 18 S CA 1.687 59.917 58.200 0.050 0.000 0.988 18 S CB -0.082 63.151 63.200 0.056 0.000 0.838 18 S HN 0.487 nan 8.310 nan 0.000 0.462 19 S N 2.200 117.919 115.700 0.031 0.000 2.368 19 S HA -0.067 4.403 4.470 -0.000 0.000 0.225 19 S C 1.775 176.387 174.600 0.020 0.000 1.030 19 S CA 0.719 58.933 58.200 0.024 0.000 0.999 19 S CB -0.453 62.759 63.200 0.020 0.000 0.844 19 S HN 0.393 nan 8.310 nan 0.000 0.459 20 R N 1.536 122.048 120.500 0.021 0.000 2.127 20 R HA 0.073 4.413 4.340 -0.000 0.000 0.238 20 R C 2.326 178.634 176.300 0.013 0.000 1.134 20 R CA 1.271 57.381 56.100 0.017 0.000 0.975 20 R CB -0.529 29.783 30.300 0.020 0.000 0.865 20 R HN 0.601 nan 8.270 nan 0.000 0.447 21 A N -0.305 122.524 122.820 0.016 0.000 2.238 21 A HA 0.254 4.574 4.320 -0.000 0.000 0.210 21 A C 1.295 178.880 177.584 0.001 0.000 1.179 21 A CA 0.589 52.630 52.037 0.007 0.000 0.827 21 A CB 0.191 19.198 19.000 0.011 0.000 0.856 21 A HN 0.398 nan 8.150 nan 0.000 0.488 22 G N -0.796 108.010 108.800 0.010 0.000 2.160 22 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.244 22 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.244 22 G C -0.052 174.859 174.900 0.018 0.000 1.022 22 G CA 0.510 45.616 45.100 0.010 0.000 0.741 22 G HN 0.451 nan 8.290 nan 0.000 0.508 23 L N -0.975 120.269 121.223 0.035 0.000 2.334 23 L HA 0.528 4.868 4.340 -0.000 0.000 0.270 23 L C 1.316 178.242 176.870 0.094 0.000 1.018 23 L CA -1.249 53.628 54.840 0.062 0.000 0.811 23 L CB 1.386 43.490 42.059 0.075 0.000 1.271 23 L HN -0.050 nan 8.230 nan 0.000 0.443 24 Q N 0.525 120.414 119.800 0.149 0.000 2.259 24 Q HA 0.201 4.540 4.340 -0.000 0.000 0.201 24 Q C -0.025 176.116 176.000 0.235 0.000 0.938 24 Q CA 0.626 56.534 55.803 0.175 0.000 0.872 24 Q CB 0.175 29.041 28.738 0.214 0.000 0.971 24 Q HN 0.332 nan 8.270 nan 0.000 0.494 25 F N 3.322 123.280 119.950 0.013 0.000 2.506 25 F HA 0.128 4.655 4.527 0.000 0.000 0.351 25 F C -1.619 174.193 175.800 0.020 0.000 1.136 25 F CA -2.389 55.621 58.000 0.017 0.000 1.298 25 F CB 0.108 39.119 39.000 0.019 0.000 1.145 25 F HN -0.065 nan 8.300 nan 0.000 0.593 26 P HA 0.058 nan 4.420 nan 0.000 0.273 26 P C 0.553 177.905 177.300 0.086 0.000 1.319 26 P CA 0.178 63.306 63.100 0.047 0.000 0.885 26 P CB 0.903 32.594 31.700 -0.014 0.000 1.015 27 V N 4.431 124.399 119.914 0.091 0.000 2.343 27 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 27 V C 2.748 178.910 176.094 0.114 0.000 1.051 27 V CA 2.688 65.045 62.300 0.095 0.000 1.036 27 V CB -1.469 30.401 31.823 0.079 0.000 0.654 27 V HN 0.601 nan 8.190 nan 0.000 0.451 28 G N -0.123 108.736 108.800 0.098 0.000 2.446 28 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.217 28 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.217 28 G C 1.676 176.638 174.900 0.103 0.000 1.168 28 G CA 1.154 46.316 45.100 0.104 0.000 0.771 28 G HN 0.444 nan 8.290 nan 0.000 0.551 29 R N -0.163 120.381 120.500 0.072 0.000 2.080 29 R HA -0.040 4.300 4.340 -0.000 0.000 0.236 29 R C 2.669 179.024 176.300 0.093 0.000 1.137 29 R CA 1.629 57.766 56.100 0.061 0.000 0.943 29 R CB -0.721 29.597 30.300 0.029 0.000 0.846 29 R HN 0.199 nan 8.270 nan 0.000 0.431 30 V N 0.589 120.566 119.914 0.104 0.000 2.392 30 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 30 V C 2.330 178.510 176.094 0.143 0.000 1.059 30 V CA 2.151 64.517 62.300 0.111 0.000 1.051 30 V CB -0.828 31.058 31.823 0.105 0.000 0.658 30 V HN 0.498 nan 8.190 nan 0.000 0.455 31 H N 0.586 119.689 119.070 0.054 0.000 2.321 31 H HA -0.131 4.425 4.556 0.000 0.000 0.300 31 H C 2.489 177.850 175.328 0.056 0.000 1.087 31 H CA 2.286 58.365 56.048 0.051 0.000 1.319 31 H CB -0.118 29.669 29.762 0.043 0.000 1.379 31 H HN 0.298 nan 8.280 nan 0.000 0.501 32 R N 0.030 120.642 120.500 0.187 0.000 2.073 32 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 32 R C 2.677 179.047 176.300 0.116 0.000 1.134 32 R CA 1.432 57.587 56.100 0.092 0.000 0.952 32 R CB -0.280 30.051 30.300 0.053 0.000 0.850 32 R HN 0.296 nan 8.270 nan 0.000 0.433 33 L N 0.756 122.054 121.223 0.125 0.000 2.079 33 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 33 L C 2.469 179.469 176.870 0.218 0.000 1.081 33 L CA 1.104 56.028 54.840 0.141 0.000 0.752 33 L CB -0.357 41.777 42.059 0.124 0.000 0.896 33 L HN 0.297 nan 8.230 nan 0.000 0.433 34 L N -0.780 120.573 121.223 0.217 0.000 2.046 34 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 34 L C 2.860 179.924 176.870 0.323 0.000 1.077 34 L CA 1.262 56.270 54.840 0.281 0.000 0.747 34 L CB -0.419 41.733 42.059 0.156 0.000 0.896 34 L HN 0.216 nan 8.230 nan 0.000 0.432 35 R N 0.568 121.200 120.500 0.220 0.000 2.066 35 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 35 R C 2.296 178.647 176.300 0.085 0.000 1.131 35 R CA 1.581 57.766 56.100 0.142 0.000 0.955 35 R CB -0.289 30.062 30.300 0.085 0.000 0.851 35 R HN 0.439 nan 8.270 nan 0.000 0.432 36 K N 0.004 120.449 120.400 0.076 0.000 2.283 36 K HA -0.021 4.299 4.320 -0.000 0.000 0.202 36 K C 1.811 178.392 176.600 -0.032 0.000 1.048 36 K CA 1.558 57.860 56.287 0.024 0.000 0.948 36 K CB -0.103 32.416 32.500 0.031 0.000 0.742 36 K HN 0.156 nan 8.250 nan 0.000 0.458 37 G N 1.277 110.059 108.800 -0.031 0.000 2.744 37 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.211 37 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.211 37 G C -0.282 174.191 174.900 -0.711 0.000 1.143 37 G CA 0.118 44.991 45.100 -0.378 0.000 0.788 37 G HN 0.549 nan 8.290 nan 0.000 0.534 38 N N -1.783 116.712 118.700 -0.343 0.000 2.738 38 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 38 N C 0.347 175.678 175.510 -0.299 0.000 1.047 38 N CA 0.549 53.449 53.050 -0.251 0.000 0.707 38 N CB -1.524 36.839 38.487 -0.207 0.000 0.937 38 N HN 0.564 nan 8.380 nan 0.000 0.545 39 Y N -0.993 119.317 120.300 0.018 0.000 2.448 39 Y HA 0.419 4.969 4.550 -0.000 0.000 0.289 39 Y C 1.419 177.326 175.900 0.010 0.000 1.114 39 Y CA 0.755 58.863 58.100 0.013 0.000 1.235 39 Y CB 0.512 38.981 38.460 0.015 0.000 1.045 39 Y HN 0.374 nan 8.280 nan 0.000 0.554 40 A N -0.867 122.038 122.820 0.142 0.000 2.586 40 A HA 0.409 4.729 4.320 -0.000 0.000 0.290 40 A C 0.175 177.796 177.584 0.062 0.000 1.086 40 A CA -0.651 51.437 52.037 0.086 0.000 0.665 40 A CB 0.746 19.797 19.000 0.085 0.000 1.279 40 A HN -0.068 nan 8.150 nan 0.000 0.423 41 E N 0.298 120.524 120.200 0.043 0.000 2.106 41 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 41 E C 0.300 176.927 176.600 0.045 0.000 0.984 41 E CA 1.180 57.600 56.400 0.034 0.000 0.806 41 E CB 0.037 29.751 29.700 0.024 0.000 0.750 41 E HN 0.509 nan 8.360 nan 0.000 0.458 42 R N -0.418 120.113 120.500 0.052 0.000 2.750 42 R HA 0.569 4.909 4.340 -0.000 0.000 0.281 42 R C -1.012 175.335 176.300 0.078 0.000 0.972 42 R CA -0.639 55.499 56.100 0.063 0.000 0.912 42 R CB 2.627 32.956 30.300 0.047 0.000 1.187 42 R HN -0.214 nan 8.270 nan 0.000 0.464 43 V N 1.549 121.530 119.914 0.112 0.000 2.443 43 V HA 0.378 4.498 4.120 -0.000 0.000 0.293 43 V C 0.458 176.612 176.094 0.099 0.000 1.021 43 V CA -0.857 61.507 62.300 0.108 0.000 0.848 43 V CB 1.696 33.624 31.823 0.176 0.000 0.998 43 V HN 0.977 nan 8.190 nan 0.000 0.424 44 G N 2.785 111.596 108.800 0.019 0.000 2.594 44 G HA2 0.415 4.375 3.960 -0.000 0.000 0.243 44 G HA3 0.415 4.375 3.960 -0.000 0.000 0.243 44 G C 1.121 175.984 174.900 -0.060 0.000 1.229 44 G CA 0.241 45.346 45.100 0.008 0.000 0.843 44 G HN 1.034 nan 8.290 nan 0.000 0.578 45 A N 0.898 123.719 122.820 0.001 0.000 1.940 45 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 45 A C 2.525 180.065 177.584 -0.074 0.000 1.176 45 A CA 2.256 54.283 52.037 -0.016 0.000 0.631 45 A CB -0.715 18.320 19.000 0.059 0.000 0.814 45 A HN 1.066 nan 8.150 nan 0.000 0.446 46 G N -1.130 107.648 108.800 -0.036 0.000 2.572 46 G HA2 0.177 4.137 3.960 -0.000 0.000 0.216 46 G HA3 0.177 4.137 3.960 -0.000 0.000 0.216 46 G C 1.565 176.461 174.900 -0.007 0.000 1.133 46 G CA 1.111 46.209 45.100 -0.004 0.000 0.791 46 G HN 0.718 nan 8.290 nan 0.000 0.538 47 A N 2.145 124.918 122.820 -0.079 0.000 1.865 47 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 47 A C 0.986 178.529 177.584 -0.068 0.000 1.191 47 A CA 1.938 53.922 52.037 -0.088 0.000 0.623 47 A CB -1.142 17.782 19.000 -0.128 0.000 0.826 47 A HN 0.388 nan 8.150 nan 0.000 0.444 48 P HA -0.065 nan 4.420 nan 0.000 0.220 48 P C 1.578 178.882 177.300 0.006 0.000 1.148 48 P CA 1.303 64.352 63.100 -0.086 0.000 0.803 48 P CB -0.180 31.413 31.700 -0.177 0.000 0.782 49 V N -0.680 119.239 119.914 0.008 0.000 2.270 49 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 49 V C 2.621 178.754 176.094 0.066 0.000 1.043 49 V CA 1.707 64.029 62.300 0.037 0.000 1.014 49 V CB -1.491 30.348 31.823 0.027 0.000 0.645 49 V HN -0.013 nan 8.190 nan 0.000 0.447 50 Y N -0.159 120.116 120.300 -0.042 0.000 2.145 50 Y HA -0.279 4.271 4.550 -0.000 0.000 0.286 50 Y C 2.363 178.239 175.900 -0.039 0.000 1.145 50 Y CA 1.855 59.929 58.100 -0.043 0.000 1.148 50 Y CB -0.008 38.422 38.460 -0.050 0.000 0.981 50 Y HN 0.220 nan 8.280 nan 0.000 0.507 51 L N 0.386 121.741 121.223 0.219 0.000 2.017 51 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 51 L C 2.459 179.383 176.870 0.089 0.000 1.073 51 L CA 2.109 57.027 54.840 0.130 0.000 0.745 51 L CB -1.320 40.767 42.059 0.046 0.000 0.894 51 L HN 0.236 nan 8.230 nan 0.000 0.432 52 A N -0.483 122.392 122.820 0.091 0.000 1.940 52 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 52 A C 2.455 180.046 177.584 0.012 0.000 1.176 52 A CA 1.975 54.085 52.037 0.122 0.000 0.631 52 A CB -1.187 17.907 19.000 0.156 0.000 0.814 52 A HN 0.590 nan 8.150 nan 0.000 0.446 53 A N -0.670 122.139 122.820 -0.018 0.000 1.877 53 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 53 A C 2.248 179.773 177.584 -0.097 0.000 1.186 53 A CA 1.840 53.823 52.037 -0.089 0.000 0.620 53 A CB -0.955 17.950 19.000 -0.158 0.000 0.822 53 A HN 0.401 nan 8.150 nan 0.000 0.443 54 V N 0.080 119.968 119.914 -0.043 0.000 2.343 54 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 54 V C 2.576 178.657 176.094 -0.021 0.000 1.051 54 V CA 1.927 64.243 62.300 0.027 0.000 1.036 54 V CB -0.713 31.171 31.823 0.101 0.000 0.654 54 V HN 0.566 nan 8.190 nan 0.000 0.451 55 L N -0.245 120.912 121.223 -0.110 0.000 2.046 55 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 55 L C 2.587 179.068 176.870 -0.648 0.000 1.077 55 L CA 2.025 56.730 54.840 -0.224 0.000 0.747 55 L CB -0.575 41.447 42.059 -0.060 0.000 0.896 55 L HN 0.420 nan 8.230 nan 0.000 0.432 56 E N -0.341 119.288 120.200 -0.952 0.000 2.077 56 E HA -0.290 4.060 4.350 -0.000 0.000 0.193 56 E C 2.204 178.528 176.600 -0.460 0.000 0.989 56 E CA 1.435 57.149 56.400 -1.144 0.000 0.800 56 E CB -0.160 29.142 29.700 -0.663 0.000 0.746 56 E HN 0.475 nan 8.360 nan 0.000 0.452 57 Y N 1.043 121.145 120.300 -0.330 0.000 2.200 57 Y HA -0.143 4.407 4.550 -0.000 0.000 0.290 57 Y C 1.827 177.634 175.900 -0.155 0.000 1.137 57 Y CA 1.498 59.482 58.100 -0.193 0.000 1.163 57 Y CB -0.275 38.096 38.460 -0.148 0.000 0.988 57 Y HN 0.012 nan 8.280 nan 0.000 0.518 58 L N -0.054 120.926 121.223 -0.406 0.000 2.141 58 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 58 L C 2.697 179.371 176.870 -0.326 0.000 1.094 58 L CA 1.800 56.382 54.840 -0.430 0.000 0.763 58 L CB -0.985 40.976 42.059 -0.164 0.000 0.908 58 L HN 0.428 nan 8.230 nan 0.000 0.437 59 T N -2.309 112.080 114.554 -0.275 0.000 2.904 59 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 59 T C 1.949 176.564 174.700 -0.142 0.000 1.059 59 T CA 0.874 62.886 62.100 -0.145 0.000 1.137 59 T CB -0.106 68.759 68.868 -0.005 0.000 0.879 59 T HN 0.271 nan 8.240 nan 0.000 0.467 60 A N 1.602 124.300 122.820 -0.203 0.000 1.902 60 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 60 A C 2.276 179.754 177.584 -0.177 0.000 1.181 60 A CA 2.100 54.048 52.037 -0.147 0.000 0.623 60 A CB -0.978 17.944 19.000 -0.130 0.000 0.818 60 A HN 0.649 nan 8.150 nan 0.000 0.443 61 E N 0.032 120.042 120.200 -0.316 0.000 2.051 61 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 61 E C 1.773 178.278 176.600 -0.158 0.000 0.991 61 E CA 1.489 57.722 56.400 -0.277 0.000 0.799 61 E CB -0.358 29.070 29.700 -0.453 0.000 0.748 61 E HN 0.599 nan 8.360 nan 0.000 0.449 62 I N -0.256 120.228 120.570 -0.144 0.000 2.315 62 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 62 I C 1.877 177.967 176.117 -0.045 0.000 1.117 62 I CA 0.941 62.196 61.300 -0.076 0.000 1.404 62 I CB 0.055 38.021 38.000 -0.056 0.000 1.071 62 I HN 0.189 nan 8.210 nan 0.000 0.419 63 L N 0.482 121.679 121.223 -0.043 0.000 2.141 63 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 63 L C 2.477 179.333 176.870 -0.025 0.000 1.094 63 L CA 1.150 55.979 54.840 -0.018 0.000 0.763 63 L CB -0.644 41.412 42.059 -0.005 0.000 0.908 63 L HN 0.297 nan 8.230 nan 0.000 0.437 64 E N 1.129 121.304 120.200 -0.042 0.000 2.038 64 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 64 E C 2.150 178.731 176.600 -0.032 0.000 1.000 64 E CA 1.611 57.990 56.400 -0.036 0.000 0.803 64 E CB -0.323 29.351 29.700 -0.044 0.000 0.750 64 E HN 0.367 nan 8.360 nan 0.000 0.448 65 L N -0.091 121.111 121.223 -0.034 0.000 2.083 65 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 65 L C 2.566 179.425 176.870 -0.017 0.000 1.083 65 L CA 1.099 55.924 54.840 -0.025 0.000 0.752 65 L CB -0.600 41.445 42.059 -0.023 0.000 0.899 65 L HN 0.235 nan 8.230 nan 0.000 0.433 66 A N 0.390 123.206 122.820 -0.007 0.000 1.898 66 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 66 A C 2.422 179.991 177.584 -0.026 0.000 1.181 66 A CA 1.489 53.537 52.037 0.018 0.000 0.620 66 A CB -1.171 17.857 19.000 0.047 0.000 0.819 66 A HN 0.416 nan 8.150 nan 0.000 0.442 67 G N 0.070 108.850 108.800 -0.034 0.000 2.432 67 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 67 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 67 G C 1.353 176.198 174.900 -0.091 0.000 1.135 67 G CA 1.120 46.183 45.100 -0.062 0.000 0.767 67 G HN 0.526 nan 8.290 nan 0.000 0.550 68 N N 1.260 119.920 118.700 -0.066 0.000 2.142 68 N HA -0.029 4.710 4.740 -0.000 0.000 0.186 68 N C 2.468 177.923 175.510 -0.092 0.000 1.023 68 N CA 1.224 54.235 53.050 -0.065 0.000 0.852 68 N CB -0.562 37.901 38.487 -0.040 0.000 0.998 68 N HN 0.301 nan 8.380 nan 0.000 0.424 69 A N 0.895 123.659 122.820 -0.094 0.000 1.933 69 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 69 A C 2.334 179.740 177.584 -0.296 0.000 1.175 69 A CA 1.878 53.853 52.037 -0.102 0.000 0.628 69 A CB -0.817 18.183 19.000 -0.000 0.000 0.814 69 A HN 0.309 nan 8.150 nan 0.000 0.444 70 A N -0.138 122.365 122.820 -0.529 0.000 1.902 70 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 70 A C 2.252 179.632 177.584 -0.342 0.000 1.181 70 A CA 1.770 53.299 52.037 -0.847 0.000 0.623 70 A CB -0.517 18.109 19.000 -0.623 0.000 0.818 70 A HN 0.583 nan 8.150 nan 0.000 0.443 71 R N -0.279 120.101 120.500 -0.199 0.000 2.081 71 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 71 R C 1.339 177.588 176.300 -0.085 0.000 1.131 71 R CA 1.911 57.946 56.100 -0.109 0.000 0.960 71 R CB -0.444 29.812 30.300 -0.074 0.000 0.856 71 R HN 0.407 nan 8.270 nan 0.000 0.436 72 D N 0.410 120.758 120.400 -0.086 0.000 2.182 72 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 72 D C 0.772 177.051 176.300 -0.036 0.000 0.986 72 D CA 1.049 55.019 54.000 -0.050 0.000 0.847 72 D CB -0.246 40.531 40.800 -0.038 0.000 0.942 72 D HN 0.345 nan 8.370 nan 0.000 0.467 73 N N 0.492 119.160 118.700 -0.054 0.000 2.276 73 N HA 0.023 4.763 4.740 -0.000 0.000 0.212 73 N C -0.192 175.316 175.510 -0.002 0.000 1.127 73 N CA 0.023 53.072 53.050 -0.002 0.000 0.834 73 N CB 0.604 39.133 38.487 0.071 0.000 1.014 73 N HN 0.176 nan 8.380 nan 0.000 0.491 74 K N 0.255 120.639 120.400 -0.028 0.000 3.069 74 K HA -0.160 4.160 4.320 -0.000 0.000 0.267 74 K C -0.561 176.033 176.600 -0.010 0.000 1.082 74 K CA 0.903 57.180 56.287 -0.017 0.000 0.782 74 K CB -0.721 31.777 32.500 -0.002 0.000 1.230 74 K HN 0.147 nan 8.250 nan 0.000 0.488 75 K N -0.517 119.865 120.400 -0.030 0.000 2.267 75 K HA 0.299 4.619 4.320 -0.000 0.000 0.246 75 K C 0.836 177.419 176.600 -0.029 0.000 0.954 75 K CA -0.619 55.669 56.287 0.001 0.000 0.824 75 K CB 1.778 34.326 32.500 0.080 0.000 1.167 75 K HN -0.131 nan 8.250 nan 0.000 0.431 76 T N 0.446 115.001 114.554 0.002 0.000 3.022 76 T HA 0.066 4.416 4.350 -0.000 0.000 0.250 76 T C 0.456 175.163 174.700 0.012 0.000 1.060 76 T CA 0.360 62.458 62.100 -0.004 0.000 1.013 76 T CB 0.221 69.090 68.868 0.002 0.000 0.982 76 T HN 0.296 nan 8.240 nan 0.000 0.508 77 R N 1.418 121.945 120.500 0.045 0.000 2.387 77 R HA 0.486 4.826 4.340 -0.000 0.000 0.314 77 R C -0.977 175.414 176.300 0.152 0.000 0.958 77 R CA -0.575 55.566 56.100 0.070 0.000 0.846 77 R CB 0.610 30.946 30.300 0.059 0.000 1.147 77 R HN 0.201 nan 8.270 nan 0.000 0.447 78 I N 6.981 127.637 120.570 0.143 0.000 2.533 78 I HA 0.086 4.256 4.170 -0.000 0.000 0.284 78 I C 0.638 176.862 176.117 0.177 0.000 1.109 78 I CA 0.178 61.636 61.300 0.263 0.000 1.412 78 I CB 0.482 38.562 38.000 0.134 0.000 1.396 78 I HN 0.548 nan 8.210 nan 0.000 0.543 79 I N 4.321 124.957 120.570 0.111 0.000 3.170 79 I HA 0.509 4.679 4.170 -0.000 0.000 0.312 79 I C -2.251 173.782 176.117 -0.140 0.000 1.085 79 I CA -2.373 58.864 61.300 -0.105 0.000 0.999 79 I CB 1.124 38.993 38.000 -0.217 0.000 1.233 79 I HN 0.205 nan 8.210 nan 0.000 0.467 80 P HA -0.174 nan 4.420 nan 0.000 0.216 80 P C 1.515 178.756 177.300 -0.098 0.000 1.150 80 P CA 1.608 64.664 63.100 -0.073 0.000 0.843 80 P CB -0.055 31.614 31.700 -0.053 0.000 0.787 81 R N -0.517 119.875 120.500 -0.179 0.000 2.117 81 R HA -0.209 4.131 4.340 -0.000 0.000 0.243 81 R C 2.003 178.248 176.300 -0.091 0.000 1.143 81 R CA 1.851 57.858 56.100 -0.155 0.000 0.968 81 R CB -1.152 29.026 30.300 -0.204 0.000 0.863 81 R HN 0.335 nan 8.270 nan 0.000 0.444 82 H N -0.435 118.634 119.070 -0.002 0.000 2.395 82 H HA 0.008 4.564 4.556 -0.000 0.000 0.299 82 H C 1.978 177.303 175.328 -0.005 0.000 1.070 82 H CA 1.288 57.334 56.048 -0.003 0.000 1.356 82 H CB 0.060 29.820 29.762 -0.003 0.000 1.401 82 H HN 0.137 nan 8.280 nan 0.000 0.524 83 L N 0.411 121.688 121.223 0.091 0.000 2.046 83 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 83 L C 2.657 179.545 176.870 0.030 0.000 1.077 83 L CA 1.274 56.143 54.840 0.048 0.000 0.747 83 L CB -0.281 41.794 42.059 0.026 0.000 0.896 83 L HN 0.284 nan 8.230 nan 0.000 0.432 84 Q N 0.649 120.460 119.800 0.018 0.000 2.046 84 Q HA -0.169 4.171 4.340 -0.000 0.000 0.200 84 Q C 2.196 178.208 176.000 0.020 0.000 0.975 84 Q CA 1.622 57.432 55.803 0.011 0.000 0.836 84 Q CB -0.292 28.446 28.738 -0.001 0.000 0.896 84 Q HN 0.428 nan 8.270 nan 0.000 0.428 85 L N 0.070 121.315 121.223 0.036 0.000 2.079 85 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 85 L C 2.489 179.377 176.870 0.029 0.000 1.081 85 L CA 1.129 55.992 54.840 0.039 0.000 0.752 85 L CB -0.843 41.255 42.059 0.065 0.000 0.896 85 L HN 0.374 nan 8.230 nan 0.000 0.433 86 A N -0.360 122.480 122.820 0.033 0.000 1.877 86 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 86 A C 2.347 179.934 177.584 0.006 0.000 1.186 86 A CA 1.777 53.824 52.037 0.016 0.000 0.620 86 A CB -0.800 18.210 19.000 0.016 0.000 0.822 86 A HN 0.171 nan 8.150 nan 0.000 0.443 87 V N 0.228 120.146 119.914 0.007 0.000 2.307 87 V HA -0.195 3.924 4.120 -0.000 0.000 0.245 87 V C 2.687 178.783 176.094 0.003 0.000 1.045 87 V CA 1.989 64.290 62.300 0.002 0.000 1.024 87 V CB -0.749 31.075 31.823 0.002 0.000 0.651 87 V HN 0.443 nan 8.190 nan 0.000 0.449 88 R N 0.443 120.947 120.500 0.007 0.000 2.148 88 R HA 0.012 4.352 4.340 -0.000 0.000 0.223 88 R C 1.719 178.023 176.300 0.006 0.000 1.088 88 R CA 0.654 56.757 56.100 0.006 0.000 0.985 88 R CB -0.992 29.312 30.300 0.007 0.000 0.880 88 R HN 0.503 nan 8.270 nan 0.000 0.451 89 N N 1.129 119.833 118.700 0.007 0.000 2.461 89 N HA -0.072 4.668 4.740 -0.000 0.000 0.188 89 N C -0.524 174.988 175.510 0.003 0.000 1.134 89 N CA 0.365 53.418 53.050 0.006 0.000 0.878 89 N CB 0.147 38.638 38.487 0.007 0.000 0.972 89 N HN 0.223 nan 8.380 nan 0.000 0.456 90 D N 0.141 120.542 120.400 0.002 0.000 2.381 90 D HA 0.125 4.765 4.640 -0.000 0.000 0.235 90 D C 0.884 177.185 176.300 0.003 0.000 1.068 90 D CA -0.358 53.642 54.000 0.001 0.000 0.832 90 D CB 1.434 42.231 40.800 -0.004 0.000 1.101 90 D HN -0.101 nan 8.370 nan 0.000 0.515 91 E N 2.140 122.342 120.200 0.005 0.000 2.086 91 E HA -0.255 4.095 4.350 -0.000 0.000 0.200 91 E C 1.068 177.673 176.600 0.007 0.000 1.012 91 E CA 1.467 57.871 56.400 0.006 0.000 0.812 91 E CB 0.303 30.008 29.700 0.007 0.000 0.743 91 E HN 0.639 nan 8.360 nan 0.000 0.453 92 E N 0.088 120.294 120.200 0.009 0.000 2.072 92 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 92 E C 2.348 178.953 176.600 0.008 0.000 0.982 92 E CA 0.617 57.025 56.400 0.013 0.000 0.803 92 E CB -0.058 29.655 29.700 0.021 0.000 0.755 92 E HN 0.294 nan 8.360 nan 0.000 0.453 93 L N 1.320 122.543 121.223 0.001 0.000 2.093 93 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 93 L C 2.436 179.306 176.870 0.000 0.000 1.085 93 L CA 0.977 55.815 54.840 -0.004 0.000 0.755 93 L CB -0.438 41.612 42.059 -0.015 0.000 0.904 93 L HN 0.157 nan 8.230 nan 0.000 0.435 94 N N 0.641 119.342 118.700 0.002 0.000 2.104 94 N HA -0.264 4.476 4.740 -0.000 0.000 0.190 94 N C 1.796 177.309 175.510 0.005 0.000 1.024 94 N CA 1.629 54.681 53.050 0.004 0.000 0.853 94 N CB -0.012 38.478 38.487 0.004 0.000 1.008 94 N HN 0.157 nan 8.380 nan 0.000 0.424 95 K N -0.361 120.043 120.400 0.006 0.000 2.025 95 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 95 K C 1.962 178.567 176.600 0.009 0.000 1.049 95 K CA 1.040 57.331 56.287 0.008 0.000 0.933 95 K CB -0.350 32.156 32.500 0.009 0.000 0.714 95 K HN 0.214 nan 8.250 nan 0.000 0.438 96 L N 1.133 122.362 121.223 0.009 0.000 2.127 96 L HA -0.089 4.251 4.340 -0.000 0.000 0.211 96 L C 1.134 178.009 176.870 0.009 0.000 1.089 96 L CA 1.666 56.512 54.840 0.010 0.000 0.757 96 L CB -0.024 42.041 42.059 0.010 0.000 0.899 96 L HN 0.199 nan 8.230 nan 0.000 0.434 97 L N -0.741 120.486 121.223 0.007 0.000 2.984 97 L HA 0.289 4.629 4.340 -0.000 0.000 0.246 97 L C 1.873 178.747 176.870 0.007 0.000 1.268 97 L CA 0.263 55.107 54.840 0.007 0.000 1.054 97 L CB -0.505 41.557 42.059 0.005 0.000 1.393 97 L HN 0.256 nan 8.230 nan 0.000 0.532 98 G N 0.316 109.120 108.800 0.007 0.000 2.470 98 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.220 98 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.220 98 G C 1.377 176.281 174.900 0.007 0.000 1.121 98 G CA 0.268 45.372 45.100 0.007 0.000 0.766 98 G HN 0.362 nan 8.290 nan 0.000 0.553 99 R N -0.583 119.922 120.500 0.008 0.000 2.700 99 R HA 0.380 4.720 4.340 -0.000 0.000 0.399 99 R C -1.062 175.243 176.300 0.008 0.000 1.115 99 R CA -0.183 55.922 56.100 0.008 0.000 1.058 99 R CB 1.374 31.679 30.300 0.009 0.000 1.389 99 R HN 0.126 nan 8.270 nan 0.000 0.582 100 V N 0.444 120.363 119.914 0.008 0.000 2.680 100 V HA 0.364 4.484 4.120 -0.000 0.000 0.309 100 V C -0.024 176.074 176.094 0.006 0.000 1.052 100 V CA -0.544 61.761 62.300 0.008 0.000 0.908 100 V CB 2.383 34.211 31.823 0.009 0.000 1.001 100 V HN 0.093 nan 8.190 nan 0.000 0.431 101 T N 5.665 120.222 114.554 0.005 0.000 2.770 101 T HA 0.566 4.916 4.350 -0.000 0.000 0.283 101 T C -0.192 174.510 174.700 0.002 0.000 0.988 101 T CA -0.098 62.004 62.100 0.003 0.000 0.957 101 T CB 0.695 69.564 68.868 0.002 0.000 0.930 101 T HN 0.375 nan 8.240 nan 0.000 0.443 102 I N 3.366 123.936 120.570 0.000 0.000 2.301 102 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 102 I C 1.041 177.155 176.117 -0.006 0.000 1.046 102 I CA -0.707 60.592 61.300 -0.002 0.000 1.282 102 I CB 0.662 38.661 38.000 -0.002 0.000 1.409 102 I HN 0.669 nan 8.210 nan 0.000 0.484 103 A N 6.275 129.092 122.820 -0.006 0.000 2.561 103 A HA 0.040 4.360 4.320 -0.000 0.000 0.234 103 A C 0.923 178.498 177.584 -0.016 0.000 1.055 103 A CA 0.068 52.099 52.037 -0.009 0.000 0.756 103 A CB 0.132 19.128 19.000 -0.007 0.000 0.986 103 A HN 0.818 nan 8.150 nan 0.000 0.505 104 Q N -0.064 119.725 119.800 -0.018 0.000 2.481 104 Q HA -0.206 4.134 4.340 -0.000 0.000 0.272 104 Q C 1.004 176.983 176.000 -0.036 0.000 1.157 104 Q CA 1.296 57.083 55.803 -0.027 0.000 0.935 104 Q CB -2.013 26.706 28.738 -0.032 0.000 1.338 104 Q HN 1.243 nan 8.270 nan 0.000 0.494 105 G N -0.975 107.809 108.800 -0.027 0.000 2.719 105 G HA2 0.362 4.322 3.960 -0.000 0.000 0.211 105 G HA3 0.362 4.322 3.960 -0.000 0.000 0.211 105 G C 0.875 175.761 174.900 -0.023 0.000 1.140 105 G CA 0.996 46.079 45.100 -0.027 0.000 0.790 105 G HN 0.921 nan 8.290 nan 0.000 0.529 106 G N -0.861 107.928 108.800 -0.018 0.000 2.645 106 G HA2 0.110 4.070 3.960 -0.000 0.000 0.246 106 G HA3 0.110 4.070 3.960 -0.000 0.000 0.246 106 G C 0.078 174.974 174.900 -0.007 0.000 1.322 106 G CA 0.692 45.785 45.100 -0.013 0.000 0.898 106 G HN 1.549 nan 8.290 nan 0.000 0.573 107 V N -2.835 117.077 119.914 -0.003 0.000 3.158 107 V HA 0.849 4.969 4.120 -0.000 0.000 0.311 107 V C 0.668 176.764 176.094 0.003 0.000 1.181 107 V CA -1.311 60.989 62.300 -0.000 0.000 1.054 107 V CB 1.693 33.516 31.823 0.000 0.000 1.085 107 V HN 1.085 nan 8.190 nan 0.000 0.446 108 L N 1.482 122.707 121.223 0.005 0.000 2.380 108 L HA 0.441 4.781 4.340 -0.000 0.000 0.273 108 L C -2.125 174.748 176.870 0.006 0.000 1.138 108 L CA -1.324 53.520 54.840 0.007 0.000 0.832 108 L CB 0.619 42.682 42.059 0.007 0.000 1.124 108 L HN 0.508 nan 8.230 nan 0.000 0.454 109 P HA 0.100 nan 4.420 nan 0.000 0.267 109 P C -0.945 176.358 177.300 0.005 0.000 1.209 109 P CA 0.239 63.342 63.100 0.006 0.000 0.763 109 P CB 0.382 32.087 31.700 0.007 0.000 0.816 110 N N 3.303 122.005 118.700 0.004 0.000 2.905 110 N HA 0.223 4.963 4.740 -0.000 0.000 0.255 110 N C -1.825 173.687 175.510 0.003 0.000 1.199 110 N CA -0.213 52.839 53.050 0.004 0.000 0.911 110 N CB 0.433 38.922 38.487 0.004 0.000 1.550 110 N HN 0.120 nan 8.380 nan 0.000 0.599 111 I N 2.483 123.055 120.570 0.003 0.000 2.362 111 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 111 I C 0.216 176.334 176.117 0.002 0.000 0.994 111 I CA -0.892 60.409 61.300 0.002 0.000 1.158 111 I CB 1.513 39.514 38.000 0.002 0.000 1.315 111 I HN 0.278 nan 8.210 nan 0.000 0.451 112 Q N 3.945 123.746 119.800 0.002 0.000 2.286 112 Q HA 0.040 4.380 4.340 -0.000 0.000 0.290 112 Q C 1.237 177.238 176.000 0.002 0.000 1.049 112 Q CA 0.240 56.044 55.803 0.002 0.000 0.923 112 Q CB 0.772 29.511 28.738 0.002 0.000 1.183 112 Q HN 0.704 nan 8.270 nan 0.000 0.383 113 S N 1.924 117.625 115.700 0.002 0.000 2.378 113 S HA -0.199 4.271 4.470 -0.000 0.000 0.229 113 S C 1.867 176.468 174.600 0.001 0.000 1.052 113 S CA 1.845 60.045 58.200 0.002 0.000 1.084 113 S CB -0.482 62.719 63.200 0.002 0.000 0.950 113 S HN 0.700 nan 8.310 nan 0.000 0.440 114 V N 0.393 120.308 119.914 0.001 0.000 2.828 114 V HA -0.060 4.060 4.120 -0.000 0.000 0.260 114 V C 1.623 177.718 176.094 0.001 0.000 1.101 114 V CA 1.509 63.810 62.300 0.001 0.000 1.123 114 V CB -1.068 30.756 31.823 0.001 0.000 0.704 114 V HN 0.471 nan 8.190 nan 0.000 0.493 115 L N -0.469 120.755 121.223 0.001 0.000 2.492 115 L HA 0.274 4.614 4.340 -0.000 0.000 0.223 115 L C 1.104 177.974 176.870 0.001 0.000 1.132 115 L CA 0.145 54.986 54.840 0.001 0.000 0.850 115 L CB -0.228 41.832 42.059 0.001 0.000 0.966 115 L HN 0.291 nan 8.230 nan 0.000 0.454 116 L N 0.977 122.201 121.223 0.001 0.000 2.436 116 L HA 0.208 4.548 4.340 -0.000 0.000 0.265 116 L C -1.401 175.469 176.870 0.001 0.000 1.168 116 L CA -1.605 53.236 54.840 0.001 0.000 0.815 116 L CB -0.049 42.011 42.059 0.001 0.000 1.109 116 L HN -0.060 nan 8.230 nan 0.000 0.462 117 P HA 0.213 nan 4.420 nan 0.000 0.293 117 P C -0.463 176.838 177.300 0.001 0.000 1.298 117 P CA -0.451 62.650 63.100 0.001 0.000 0.757 117 P CB 0.634 32.334 31.700 0.001 0.000 1.262 118 K N -1.923 118.478 120.400 0.001 0.000 2.009 118 K HA -0.185 4.135 4.320 -0.000 0.000 0.262 118 K C 0.248 176.848 176.600 0.001 0.000 1.647 118 K CA 1.335 57.623 56.287 0.001 0.000 0.655 118 K CB -1.496 31.005 32.500 0.001 0.000 0.797 118 K HN 0.810 nan 8.250 nan 0.000 0.855 119 K N 0.038 120.439 120.400 0.001 0.000 2.579 119 K HA 0.533 4.853 4.320 -0.000 0.000 0.284 119 K C -0.716 175.884 176.600 0.001 0.000 0.990 119 K CA -0.165 56.123 56.287 0.001 0.000 0.880 119 K CB 1.650 34.150 32.500 0.001 0.000 1.488 119 K HN 0.915 nan 8.250 nan 0.000 0.425 120 T N 0.000 114.554 114.554 0.001 0.000 3.816 120 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 120 T CA 0.000 62.100 62.100 0.001 0.000 1.349 120 T CB 0.000 68.868 68.868 0.001 0.000 0.612 120 T HN 0.000 nan 8.240 nan 0.000 0.658