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 2ht9_1_B DATA FIRST_RESID 14 DATA SEQUENCE TAPVNQIQET ISDNcVVIFS KTSCSYCTMA KKLFHDMNVN YKVVELDLLE DATA SEQUENCE YGNQFQDALY KMTGERTVPR IFVNGTFIGG ATDTHRLHKE GKLLPLVHQc DATA SEQUENCE YLKKSKRKEF Q 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 T HA 0.000 nan 4.350 nan 0.000 0.228 14 T C 0.000 174.643 174.700 -0.094 0.000 1.109 14 T CA 0.000 62.057 62.100 -0.072 0.000 1.349 14 T CB 0.000 68.840 68.868 -0.047 0.000 0.612 15 A N 2.869 125.635 122.820 -0.090 0.000 1.873 15 A HA 0.301 4.621 4.320 0.000 0.000 0.215 15 A C 0.157 177.634 177.584 -0.177 0.000 1.186 15 A CA 1.800 53.784 52.037 -0.089 0.000 0.616 15 A CB -1.695 17.281 19.000 -0.041 0.000 0.823 15 A HN 0.548 nan 8.150 nan 0.000 0.442 16 P HA -0.127 nan 4.420 nan 0.000 0.214 16 P C 1.688 178.652 177.300 -0.561 0.000 1.163 16 P CA 1.368 64.001 63.100 -0.778 0.000 0.883 16 P CB -0.212 30.937 31.700 -0.918 0.000 0.788 17 V N 0.134 119.838 119.914 -0.350 0.000 2.324 17 V HA -0.307 3.813 4.120 0.000 0.000 0.250 17 V C 2.343 178.338 176.094 -0.164 0.000 1.060 17 V CA 2.456 64.615 62.300 -0.235 0.000 1.042 17 V CB -1.615 30.113 31.823 -0.160 0.000 0.650 17 V HN 0.188 nan 8.190 nan 0.000 0.450 18 N N -1.248 117.374 118.700 -0.130 0.000 2.120 18 N HA -0.232 4.508 4.740 0.000 0.000 0.188 18 N C 1.919 177.401 175.510 -0.046 0.000 1.024 18 N CA 1.366 54.372 53.050 -0.074 0.000 0.852 18 N CB -0.501 37.954 38.487 -0.052 0.000 1.003 18 N HN 0.668 nan 8.380 nan 0.000 0.424 19 Q N 0.231 120.005 119.800 -0.043 0.000 2.079 19 Q HA 0.069 4.409 4.340 0.000 0.000 0.200 19 Q C 2.189 178.251 176.000 0.103 0.000 0.974 19 Q CA 1.044 56.883 55.803 0.060 0.000 0.840 19 Q CB -0.578 28.266 28.738 0.177 0.000 0.898 19 Q HN 0.774 nan 8.270 nan 0.000 0.430 20 I N 0.401 120.996 120.570 0.043 0.000 2.163 20 I HA -0.349 3.821 4.170 0.000 0.000 0.243 20 I C 2.915 179.018 176.117 -0.022 0.000 1.085 20 I CA 1.972 63.305 61.300 0.055 0.000 1.347 20 I CB -0.609 37.267 38.000 -0.206 0.000 1.044 20 I HN 0.318 nan 8.210 nan 0.000 0.408 21 Q N 0.134 119.892 119.800 -0.070 0.000 2.096 21 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 21 Q C 2.590 178.573 176.000 -0.027 0.000 0.982 21 Q CA 1.879 57.645 55.803 -0.062 0.000 0.850 21 Q CB -1.219 27.488 28.738 -0.051 0.000 0.901 21 Q HN 0.867 nan 8.270 nan 0.000 0.422 22 E N 0.391 120.588 120.200 -0.005 0.000 2.072 22 E HA -0.196 4.154 4.350 0.000 0.000 0.191 22 E C 2.047 178.651 176.600 0.007 0.000 0.985 22 E CA 1.777 58.179 56.400 0.004 0.000 0.801 22 E CB -1.409 28.299 29.700 0.014 0.000 0.750 22 E HN 0.685 nan 8.360 nan 0.000 0.452 23 T N 0.948 115.519 114.554 0.029 0.000 2.746 23 T HA -0.099 4.251 4.350 0.000 0.000 0.267 23 T C 2.190 176.881 174.700 -0.016 0.000 1.039 23 T CA 1.753 63.863 62.100 0.015 0.000 1.142 23 T CB -0.516 68.386 68.868 0.056 0.000 0.866 23 T HN 0.689 nan 8.240 nan 0.000 0.444 24 I N -0.629 119.925 120.570 -0.026 0.000 2.676 24 I HA 0.056 4.226 4.170 0.000 0.000 0.259 24 I C 2.410 178.527 176.117 0.000 0.000 1.194 24 I CA 1.046 62.322 61.300 -0.040 0.000 1.473 24 I CB -0.337 37.555 38.000 -0.180 0.000 1.096 24 I HN 0.086 nan 8.210 nan 0.000 0.443 25 S N 1.087 116.782 115.700 -0.008 0.000 2.406 25 S HA -0.096 4.374 4.470 0.000 0.000 0.224 25 S C 1.492 176.084 174.600 -0.013 0.000 1.030 25 S CA 1.188 59.386 58.200 -0.004 0.000 0.958 25 S CB -0.217 62.978 63.200 -0.009 0.000 0.811 25 S HN 0.490 nan 8.310 nan 0.000 0.489 26 D N 1.570 121.960 120.400 -0.018 0.000 2.323 26 D HA 0.155 4.795 4.640 0.000 0.000 0.209 26 D C 0.041 176.319 176.300 -0.037 0.000 0.973 26 D CA 0.531 54.514 54.000 -0.028 0.000 0.874 26 D CB 0.040 40.825 40.800 -0.025 0.000 0.930 26 D HN 0.367 nan 8.370 nan 0.000 0.521 27 N N -0.442 118.240 118.700 -0.030 0.000 2.258 27 N HA 0.094 4.834 4.740 0.000 0.000 0.299 27 N C 0.230 175.738 175.510 -0.003 0.000 1.047 27 N CA -0.433 52.596 53.050 -0.034 0.000 0.814 27 N CB 2.274 40.733 38.487 -0.047 0.000 1.413 27 N HN -0.070 nan 8.380 nan 0.000 0.478 28 c N 0.863 119.467 118.600 0.008 0.000 2.429 28 c HA 0.006 4.576 4.570 0.000 0.000 0.277 28 c C 1.126 175.250 174.090 0.057 0.000 1.262 28 c CA 0.572 56.942 56.329 0.068 0.000 1.733 28 c CB -0.117 42.496 42.510 0.172 0.000 2.010 28 c HN 0.433 nan 8.230 nan 0.000 0.483 29 V N 0.904 120.821 119.914 0.005 0.000 2.531 29 V HA 0.554 4.674 4.120 0.000 0.000 0.301 29 V C -0.646 175.396 176.094 -0.086 0.000 1.034 29 V CA -0.192 62.041 62.300 -0.112 0.000 0.865 29 V CB 1.686 33.282 31.823 -0.379 0.000 0.995 29 V HN 0.070 nan 8.190 nan 0.000 0.424 30 V N 6.113 126.007 119.914 -0.034 0.000 2.531 30 V HA 0.545 4.665 4.120 0.000 0.000 0.301 30 V C -0.436 175.654 176.094 -0.006 0.000 1.034 30 V CA -0.437 61.822 62.300 -0.069 0.000 0.865 30 V CB 2.084 33.834 31.823 -0.121 0.000 0.995 30 V HN 0.720 nan 8.190 nan 0.000 0.424 31 I N 4.771 125.285 120.570 -0.095 0.000 2.359 31 I HA 0.413 4.583 4.170 0.000 0.000 0.284 31 I C -0.817 175.248 176.117 -0.086 0.000 1.018 31 I CA -0.234 61.072 61.300 0.010 0.000 1.173 31 I CB 0.974 38.979 38.000 0.008 0.000 1.326 31 I HN 0.411 nan 8.210 nan 0.000 0.462 32 F N 4.759 124.844 119.950 0.226 0.000 2.472 32 F HA 0.335 4.862 4.527 -0.000 0.000 0.364 32 F C 0.911 176.811 175.800 0.166 0.000 1.090 32 F CA 0.341 58.458 58.000 0.195 0.000 1.188 32 F CB 0.980 40.133 39.000 0.254 0.000 1.105 32 F HN 0.420 nan 8.300 nan 0.000 0.536 33 S N 3.534 119.378 115.700 0.239 0.000 2.697 33 S HA 0.731 5.201 4.470 0.000 0.000 0.289 33 S C -1.169 173.512 174.600 0.133 0.000 1.149 33 S CA -0.917 57.383 58.200 0.166 0.000 0.850 33 S CB 1.479 64.747 63.200 0.113 0.000 1.151 33 S HN 0.568 nan 8.310 nan 0.000 0.491 34 K N 0.818 121.284 120.400 0.110 0.000 2.371 34 K HA 0.353 4.673 4.320 0.000 0.000 0.251 34 K C 0.790 177.430 176.600 0.067 0.000 0.934 34 K CA -0.457 55.877 56.287 0.078 0.000 0.798 34 K CB 1.641 34.183 32.500 0.071 0.000 1.204 34 K HN 0.779 nan 8.250 nan 0.000 0.427 35 T N -2.681 111.903 114.554 0.049 0.000 2.962 35 T HA -0.137 4.213 4.350 0.000 0.000 0.270 35 T C 1.501 176.226 174.700 0.041 0.000 1.088 35 T CA 1.548 63.674 62.100 0.043 0.000 1.127 35 T CB -0.193 68.693 68.868 0.030 0.000 0.883 35 T HN 0.509 nan 8.240 nan 0.000 0.493 36 S N -0.535 115.188 115.700 0.039 0.000 2.593 36 S HA 0.206 4.676 4.470 0.000 0.000 0.217 36 S C 0.873 175.496 174.600 0.038 0.000 0.966 36 S CA -0.440 57.780 58.200 0.033 0.000 0.914 36 S CB -0.843 62.373 63.200 0.025 0.000 0.776 36 S HN 0.646 nan 8.310 nan 0.000 0.523 37 C N 2.156 121.489 119.300 0.055 0.000 2.273 37 C HA 0.626 5.087 4.460 0.000 0.000 0.328 37 C C 1.709 176.757 174.990 0.097 0.000 1.275 37 C CA -0.485 58.574 59.018 0.067 0.000 1.704 37 C CB 0.003 27.792 27.740 0.082 0.000 2.326 37 C HN 0.498 nan 8.230 nan 0.000 0.517 38 S N 3.162 118.922 115.700 0.100 0.000 2.428 38 S HA -0.072 4.398 4.470 0.000 0.000 0.230 38 S C 1.326 176.063 174.600 0.229 0.000 1.014 38 S CA 1.048 59.327 58.200 0.132 0.000 0.957 38 S CB -0.318 62.948 63.200 0.110 0.000 0.784 38 S HN 0.914 nan 8.310 nan 0.000 0.499 39 Y N 1.348 121.665 120.300 0.028 0.000 2.165 39 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 39 Y C 2.767 178.706 175.900 0.066 0.000 1.155 39 Y CA -0.298 57.824 58.100 0.037 0.000 1.164 39 Y CB -1.162 37.323 38.460 0.041 0.000 0.978 39 Y HN 0.304 nan 8.280 nan 0.000 0.513 40 C N -1.131 118.304 119.300 0.224 0.000 2.446 40 C HA -0.158 4.302 4.460 0.000 0.000 0.277 40 C C 2.700 177.753 174.990 0.105 0.000 1.275 40 C CA 1.646 60.756 59.018 0.153 0.000 1.727 40 C CB -1.292 26.530 27.740 0.138 0.000 2.010 40 C HN 0.531 nan 8.230 nan 0.000 0.486 41 T N 1.129 115.743 114.554 0.100 0.000 2.720 41 T HA -0.173 4.177 4.350 0.000 0.000 0.268 41 T C 1.849 176.582 174.700 0.056 0.000 1.037 41 T CA 1.407 63.549 62.100 0.070 0.000 1.144 41 T CB -0.224 68.682 68.868 0.064 0.000 0.864 41 T HN 0.321 nan 8.240 nan 0.000 0.444 42 M N 1.064 120.705 119.600 0.068 0.000 2.175 42 M HA 0.107 4.587 4.480 0.000 0.000 0.264 42 M C 2.761 179.122 176.300 0.102 0.000 1.063 42 M CA 1.077 56.418 55.300 0.068 0.000 1.119 42 M CB -1.568 31.029 32.600 -0.004 0.000 1.377 42 M HN 0.313 nan 8.290 nan 0.000 0.415 43 A N 0.292 123.168 122.820 0.092 0.000 1.902 43 A HA -0.184 4.136 4.320 0.000 0.000 0.217 43 A C 2.283 179.829 177.584 -0.064 0.000 1.181 43 A CA 1.692 53.733 52.037 0.006 0.000 0.623 43 A CB -0.506 18.540 19.000 0.077 0.000 0.818 43 A HN 0.470 nan 8.150 nan 0.000 0.443 44 K N -0.216 120.135 120.400 -0.082 0.000 2.032 44 K HA -0.184 4.136 4.320 0.000 0.000 0.209 44 K C 2.234 178.770 176.600 -0.107 0.000 1.048 44 K CA 1.715 57.847 56.287 -0.258 0.000 0.927 44 K CB -0.189 32.275 32.500 -0.061 0.000 0.712 44 K HN 0.466 nan 8.250 nan 0.000 0.441 45 K N 1.124 121.519 120.400 -0.009 0.000 2.063 45 K HA -0.187 4.133 4.320 0.000 0.000 0.208 45 K C 2.202 178.807 176.600 0.008 0.000 1.048 45 K CA 1.100 57.413 56.287 0.045 0.000 0.928 45 K CB -0.145 32.375 32.500 0.034 0.000 0.713 45 K HN 0.023 nan 8.250 nan 0.000 0.442 46 L N 0.778 121.914 121.223 -0.145 0.000 1.989 46 L HA -0.182 4.158 4.340 0.000 0.000 0.211 46 L C 2.003 178.619 176.870 -0.424 0.000 1.071 46 L CA 1.831 56.443 54.840 -0.379 0.000 0.749 46 L CB -0.656 40.944 42.059 -0.766 0.000 0.890 46 L HN 0.113 nan 8.230 nan 0.000 0.431 47 F N -0.774 119.030 119.950 -0.243 0.000 2.134 47 F HA -0.227 4.300 4.527 0.000 0.000 0.299 47 F C 2.731 178.551 175.800 0.034 0.000 1.097 47 F CA 1.925 59.832 58.000 -0.156 0.000 1.264 47 F CB -1.059 37.812 39.000 -0.216 0.000 1.001 47 F HN 0.338 nan 8.300 nan 0.000 0.479 48 H N 0.553 119.759 119.070 0.226 0.000 2.289 48 H HA -0.186 4.370 4.556 0.000 0.000 0.296 48 H C 1.516 176.898 175.328 0.091 0.000 1.091 48 H CA 2.184 58.370 56.048 0.229 0.000 1.274 48 H CB -0.284 29.610 29.762 0.220 0.000 1.364 48 H HN 0.141 nan 8.280 nan 0.000 0.490 49 D N 0.348 120.798 120.400 0.083 0.000 2.218 49 D HA -0.123 4.517 4.640 0.000 0.000 0.204 49 D C 2.068 178.326 176.300 -0.070 0.000 0.976 49 D CA 0.861 54.861 54.000 0.000 0.000 0.853 49 D CB -0.251 40.561 40.800 0.021 0.000 0.939 49 D HN 0.464 nan 8.370 nan 0.000 0.481 50 M N 0.003 119.540 119.600 -0.104 0.000 2.618 50 M HA 0.033 4.513 4.480 0.000 0.000 0.240 50 M C -0.320 175.937 176.300 -0.072 0.000 1.123 50 M CA 0.116 55.348 55.300 -0.113 0.000 1.060 50 M CB 0.156 32.633 32.600 -0.204 0.000 1.535 50 M HN -0.099 nan 8.290 nan 0.000 0.507 51 N N 0.316 118.973 118.700 -0.072 0.000 2.783 51 N HA -0.116 4.624 4.740 0.000 0.000 0.247 51 N C -1.235 174.281 175.510 0.010 0.000 1.089 51 N CA 0.288 53.300 53.050 -0.063 0.000 0.690 51 N CB -1.648 36.800 38.487 -0.064 0.000 0.991 51 N HN 0.172 nan 8.380 nan 0.000 0.552 52 V N 0.837 120.810 119.914 0.099 0.000 2.459 52 V HA 0.309 4.429 4.120 0.000 0.000 0.295 52 V C 0.497 176.764 176.094 0.288 0.000 1.029 52 V CA -0.849 61.565 62.300 0.190 0.000 0.874 52 V CB 2.090 34.068 31.823 0.259 0.000 0.985 52 V HN 0.126 nan 8.190 nan 0.000 0.438 53 N N 3.572 122.438 118.700 0.277 0.000 2.520 53 N HA 0.449 5.189 4.740 0.000 0.000 0.273 53 N C -0.894 174.669 175.510 0.088 0.000 1.155 53 N CA -0.005 53.100 53.050 0.091 0.000 0.967 53 N CB 0.602 39.113 38.487 0.040 0.000 1.092 53 N HN 0.696 nan 8.380 nan 0.000 0.457 54 Y N -1.223 119.063 120.300 -0.023 0.000 2.553 54 Y HA 0.622 5.172 4.550 0.000 0.000 0.347 54 Y C -0.436 175.405 175.900 -0.099 0.000 1.019 54 Y CA -1.543 56.482 58.100 -0.125 0.000 1.032 54 Y CB 1.035 39.343 38.460 -0.253 0.000 1.284 54 Y HN 0.163 nan 8.280 nan 0.000 0.466 55 K N 1.728 122.130 120.400 0.003 0.000 2.211 55 K HA 0.616 4.936 4.320 0.000 0.000 0.275 55 K C -1.785 174.808 176.600 -0.012 0.000 1.024 55 K CA -0.558 55.694 56.287 -0.058 0.000 0.887 55 K CB 1.072 33.513 32.500 -0.098 0.000 1.084 55 K HN 0.701 nan 8.250 nan 0.000 0.463 56 V N 5.075 124.990 119.914 0.002 0.000 2.435 56 V HA 0.413 4.533 4.120 0.000 0.000 0.290 56 V C -0.653 175.380 176.094 -0.102 0.000 1.030 56 V CA -0.973 61.326 62.300 -0.002 0.000 0.881 56 V CB 1.732 33.620 31.823 0.108 0.000 0.983 56 V HN 0.534 nan 8.190 nan 0.000 0.445 57 V N 4.559 124.362 119.914 -0.185 0.000 2.313 57 V HA 0.366 4.486 4.120 0.000 0.000 0.278 57 V C -0.026 176.056 176.094 -0.021 0.000 1.017 57 V CA -0.686 61.531 62.300 -0.138 0.000 0.823 57 V CB 1.424 33.118 31.823 -0.215 0.000 1.010 57 V HN 0.813 nan 8.190 nan 0.000 0.443 58 E N 5.260 125.451 120.200 -0.015 0.000 1.996 58 E HA 0.227 4.577 4.350 0.000 0.000 0.280 58 E C 0.940 177.538 176.600 -0.002 0.000 1.092 58 E CA -0.194 56.215 56.400 0.015 0.000 0.862 58 E CB 1.473 31.178 29.700 0.010 0.000 1.066 58 E HN 0.573 nan 8.360 nan 0.000 0.396 59 L N 1.921 123.169 121.223 0.042 0.000 2.127 59 L HA -0.227 4.113 4.340 0.000 0.000 0.211 59 L C 1.882 178.752 176.870 0.001 0.000 1.089 59 L CA 1.261 56.113 54.840 0.019 0.000 0.757 59 L CB -0.342 41.780 42.059 0.105 0.000 0.899 59 L HN 0.417 nan 8.230 nan 0.000 0.434 60 D N 0.214 120.625 120.400 0.018 0.000 2.312 60 D HA -0.152 4.488 4.640 0.000 0.000 0.211 60 D C 1.861 178.159 176.300 -0.004 0.000 0.964 60 D CA 0.857 54.864 54.000 0.013 0.000 0.877 60 D CB -0.154 40.660 40.800 0.023 0.000 0.924 60 D HN 0.383 nan 8.370 nan 0.000 0.515 61 L N -0.185 121.027 121.223 -0.018 0.000 2.592 61 L HA 0.232 4.573 4.340 0.000 0.000 0.227 61 L C 0.847 177.688 176.870 -0.047 0.000 1.127 61 L CA -0.110 54.714 54.840 -0.026 0.000 0.884 61 L CB 0.083 42.127 42.059 -0.024 0.000 1.065 61 L HN -0.100 nan 8.230 nan 0.000 0.457 62 L N 0.125 121.303 121.223 -0.075 0.000 2.312 62 L HA 0.252 4.592 4.340 0.000 0.000 0.281 62 L C 1.752 178.589 176.870 -0.055 0.000 1.070 62 L CA -0.183 54.590 54.840 -0.112 0.000 0.805 62 L CB 1.190 43.093 42.059 -0.259 0.000 1.174 62 L HN 0.129 nan 8.230 nan 0.000 0.434 63 E N 2.384 122.565 120.200 -0.032 0.000 2.048 63 E HA -0.268 4.082 4.350 0.000 0.000 0.202 63 E C 1.261 177.877 176.600 0.028 0.000 1.021 63 E CA 2.475 58.877 56.400 0.004 0.000 0.825 63 E CB -1.095 28.614 29.700 0.016 0.000 0.756 63 E HN 0.709 nan 8.360 nan 0.000 0.454 64 Y N 0.996 121.331 120.300 0.057 0.000 2.897 64 Y HA 0.604 5.154 4.550 0.000 0.000 0.372 64 Y C 2.202 178.217 175.900 0.192 0.000 1.034 64 Y CA 0.391 58.570 58.100 0.132 0.000 1.627 64 Y CB -0.650 37.928 38.460 0.198 0.000 1.474 64 Y HN 0.418 nan 8.280 nan 0.000 0.517 65 G N 0.034 108.881 108.800 0.078 0.000 2.432 65 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 65 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 65 G C 1.598 176.588 174.900 0.151 0.000 1.135 65 G CA 1.421 46.566 45.100 0.076 0.000 0.767 65 G HN 0.838 nan 8.290 nan 0.000 0.550 66 N N 0.037 118.804 118.700 0.113 0.000 2.166 66 N HA -0.049 4.691 4.740 0.000 0.000 0.186 66 N C 2.439 178.012 175.510 0.105 0.000 1.019 66 N CA 2.509 55.612 53.050 0.089 0.000 0.856 66 N CB -0.928 37.590 38.487 0.052 0.000 0.993 66 N HN 0.641 nan 8.380 nan 0.000 0.426 67 Q N -0.715 119.170 119.800 0.142 0.000 2.123 67 Q HA 0.139 4.479 4.340 0.000 0.000 0.199 67 Q C 2.040 178.083 176.000 0.072 0.000 0.966 67 Q CA 1.319 57.177 55.803 0.091 0.000 0.845 67 Q CB -0.970 27.816 28.738 0.079 0.000 0.907 67 Q HN 0.858 nan 8.270 nan 0.000 0.439 68 F N 0.872 120.821 119.950 -0.002 0.000 2.134 68 F HA -0.175 4.352 4.527 0.001 0.000 0.299 68 F C 2.821 178.597 175.800 -0.041 0.000 1.097 68 F CA 1.686 59.671 58.000 -0.025 0.000 1.264 68 F CB 0.070 39.079 39.000 0.016 0.000 1.001 68 F HN 0.293 nan 8.300 nan 0.000 0.479 69 Q N 0.092 120.000 119.800 0.180 0.000 2.124 69 Q HA -0.216 4.125 4.340 0.000 0.000 0.202 69 Q C 1.685 177.729 176.000 0.072 0.000 0.977 69 Q CA 1.612 57.479 55.803 0.106 0.000 0.850 69 Q CB -0.200 28.596 28.738 0.097 0.000 0.901 69 Q HN 0.376 nan 8.270 nan 0.000 0.429 70 D N 0.167 120.597 120.400 0.048 0.000 2.117 70 D HA -0.129 4.511 4.640 0.000 0.000 0.197 70 D C 1.715 178.038 176.300 0.039 0.000 0.987 70 D CA 1.320 55.341 54.000 0.037 0.000 0.829 70 D CB -0.251 40.551 40.800 0.003 0.000 0.961 70 D HN 0.253 nan 8.370 nan 0.000 0.460 71 A N 0.609 123.403 122.820 -0.042 0.000 1.902 71 A HA -0.132 4.188 4.320 0.000 0.000 0.217 71 A C 2.363 179.890 177.584 -0.095 0.000 1.181 71 A CA 1.032 53.004 52.037 -0.108 0.000 0.623 71 A CB -0.822 18.031 19.000 -0.245 0.000 0.818 71 A HN 0.216 nan 8.150 nan 0.000 0.443 72 L N -2.174 118.997 121.223 -0.087 0.000 2.141 72 L HA -0.157 4.184 4.340 0.000 0.000 0.209 72 L C 2.522 179.350 176.870 -0.070 0.000 1.094 72 L CA 1.453 56.232 54.840 -0.102 0.000 0.763 72 L CB -0.607 41.389 42.059 -0.105 0.000 0.908 72 L HN 0.599 nan 8.230 nan 0.000 0.437 73 Y N 1.504 121.744 120.300 -0.100 0.000 2.128 73 Y HA -0.348 4.202 4.550 0.000 0.000 0.284 73 Y C 2.700 178.539 175.900 -0.101 0.000 1.154 73 Y CA 2.552 60.598 58.100 -0.090 0.000 1.149 73 Y CB -0.420 38.007 38.460 -0.054 0.000 0.976 73 Y HN 0.055 nan 8.280 nan 0.000 0.505 74 K N 0.507 120.856 120.400 -0.085 0.000 2.057 74 K HA -0.146 4.174 4.320 0.000 0.000 0.207 74 K C 1.995 178.472 176.600 -0.205 0.000 1.049 74 K CA 2.129 58.324 56.287 -0.152 0.000 0.931 74 K CB -1.016 31.465 32.500 -0.031 0.000 0.714 74 K HN 0.632 nan 8.250 nan 0.000 0.440 75 M N 0.717 120.210 119.600 -0.177 0.000 2.200 75 M HA -0.058 4.422 4.480 0.000 0.000 0.265 75 M C 2.373 178.520 176.300 -0.255 0.000 1.066 75 M CA 2.086 57.293 55.300 -0.156 0.000 1.127 75 M CB 0.180 32.729 32.600 -0.084 0.000 1.379 75 M HN 0.638 nan 8.290 nan 0.000 0.420 76 T N -5.009 109.299 114.554 -0.410 0.000 2.959 76 T HA 0.441 4.791 4.350 0.000 0.000 0.254 76 T C 1.382 175.777 174.700 -0.508 0.000 1.003 76 T CA 0.617 62.296 62.100 -0.701 0.000 0.950 76 T CB 0.898 68.968 68.868 -1.329 0.000 1.090 76 T HN 0.496 nan 8.240 nan 0.000 0.503 77 G N 0.517 109.030 108.800 -0.478 0.000 2.213 77 G HA2 -0.145 3.815 3.960 0.000 0.000 0.226 77 G HA3 -0.145 3.815 3.960 0.000 0.000 0.226 77 G C -0.179 174.533 174.900 -0.314 0.000 0.992 77 G CA 0.112 44.942 45.100 -0.451 0.000 0.632 77 G HN 0.858 nan 8.290 nan 0.000 0.511 78 E N -1.277 118.831 120.200 -0.152 0.000 2.367 78 E HA 0.658 5.009 4.350 0.000 0.000 0.273 78 E C 0.460 177.190 176.600 0.217 0.000 0.903 78 E CA -0.437 56.042 56.400 0.131 0.000 0.764 78 E CB 1.907 31.672 29.700 0.108 0.000 1.252 78 E HN 0.344 nan 8.360 nan 0.000 0.446 79 R N 0.309 120.983 120.500 0.290 0.000 2.299 79 R HA 0.028 4.368 4.340 0.000 0.000 0.197 79 R C 0.966 177.342 176.300 0.127 0.000 0.971 79 R CA 0.876 57.086 56.100 0.183 0.000 1.030 79 R CB -0.122 30.224 30.300 0.077 0.000 0.932 79 R HN 0.724 nan 8.270 nan 0.000 0.477 80 T N -1.052 113.581 114.554 0.131 0.000 2.868 80 T HA 0.315 4.666 4.350 0.000 0.000 0.292 80 T C 0.444 175.242 174.700 0.163 0.000 1.028 80 T CA -0.746 61.430 62.100 0.127 0.000 1.059 80 T CB 1.529 70.470 68.868 0.122 0.000 0.991 80 T HN -0.015 nan 8.240 nan 0.000 0.531 81 V N -0.589 119.421 119.914 0.160 0.000 2.612 81 V HA 0.741 4.861 4.120 0.000 0.000 0.301 81 V C -2.397 173.826 176.094 0.214 0.000 1.046 81 V CA -2.443 59.976 62.300 0.199 0.000 0.946 81 V CB 0.753 32.684 31.823 0.179 0.000 1.003 81 V HN 0.914 nan 8.190 nan 0.000 0.459 82 P HA 0.469 nan 4.420 nan 0.000 0.276 82 P C -1.165 176.321 177.300 0.310 0.000 1.244 82 P CA -0.525 62.733 63.100 0.262 0.000 0.801 82 P CB 0.857 32.694 31.700 0.227 0.000 1.006 83 R N 1.916 122.662 120.500 0.410 0.000 2.360 83 R HA 0.554 4.894 4.340 0.000 0.000 0.318 83 R C -0.351 176.285 176.300 0.559 0.000 0.950 83 R CA -0.643 55.768 56.100 0.518 0.000 0.837 83 R CB 0.941 31.558 30.300 0.528 0.000 1.165 83 R HN 0.530 nan 8.270 nan 0.000 0.458 84 I N 3.658 124.386 120.570 0.262 0.000 2.404 84 I HA 0.428 4.598 4.170 0.000 0.000 0.293 84 I C -0.502 175.579 176.117 -0.060 0.000 0.992 84 I CA -0.638 60.767 61.300 0.175 0.000 1.149 84 I CB 1.130 39.192 38.000 0.103 0.000 1.315 84 I HN 0.304 nan 8.210 nan 0.000 0.446 85 F N 5.106 125.158 119.950 0.170 0.000 2.495 85 F HA 0.633 5.161 4.527 0.000 0.000 0.327 85 F C -0.245 175.583 175.800 0.047 0.000 1.103 85 F CA -0.976 57.113 58.000 0.149 0.000 0.949 85 F CB 2.006 41.149 39.000 0.239 0.000 1.142 85 F HN -0.007 nan 8.300 nan 0.000 0.457 86 V N 2.639 122.667 119.914 0.189 0.000 2.531 86 V HA 0.320 4.440 4.120 0.000 0.000 0.301 86 V C -0.049 176.128 176.094 0.138 0.000 1.034 86 V CA -1.116 61.259 62.300 0.125 0.000 0.865 86 V CB 1.540 33.420 31.823 0.095 0.000 0.995 86 V HN 0.858 nan 8.190 nan 0.000 0.424 87 N N 3.607 122.380 118.700 0.121 0.000 2.735 87 N HA -0.200 4.540 4.740 0.000 0.000 0.248 87 N C 1.029 176.611 175.510 0.120 0.000 1.083 87 N CA 1.836 54.947 53.050 0.101 0.000 0.703 87 N CB -1.015 37.521 38.487 0.081 0.000 1.005 87 N HN 1.758 nan 8.380 nan 0.000 0.550 88 G N -2.754 106.147 108.800 0.168 0.000 2.162 88 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 88 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 88 G C 0.175 175.264 174.900 0.315 0.000 0.976 88 G CA 0.773 45.993 45.100 0.199 0.000 0.655 88 G HN 0.737 nan 8.290 nan 0.000 0.533 89 T N 0.634 115.375 114.554 0.311 0.000 2.797 89 T HA 0.500 4.850 4.350 0.000 0.000 0.279 89 T C -0.344 174.483 174.700 0.212 0.000 0.991 89 T CA -0.499 61.760 62.100 0.265 0.000 0.979 89 T CB 1.629 70.574 68.868 0.128 0.000 0.943 89 T HN 0.494 nan 8.240 nan 0.000 0.444 90 F N 5.039 124.946 119.950 -0.071 0.000 2.533 90 F HA 0.241 4.768 4.527 -0.000 0.000 0.378 90 F C 1.120 176.763 175.800 -0.262 0.000 1.070 90 F CA -1.094 56.573 58.000 -0.556 0.000 1.172 90 F CB 0.063 38.744 39.000 -0.533 0.000 1.085 90 F HN 0.607 nan 8.300 nan 0.000 0.552 91 I N 2.873 122.897 120.570 -0.910 0.000 3.708 91 I HA 0.631 4.801 4.170 0.000 0.000 0.302 91 I C 0.901 176.492 176.117 -0.877 0.000 1.255 91 I CA 0.541 61.456 61.300 -0.642 0.000 1.362 91 I CB -0.229 37.605 38.000 -0.276 0.000 1.100 91 I HN 0.711 nan 8.210 nan 0.000 0.434 92 G N 0.273 108.175 108.800 -1.496 0.000 2.340 92 G HA2 0.322 4.282 3.960 0.000 0.000 0.282 92 G HA3 0.322 4.282 3.960 0.000 0.000 0.282 92 G C -0.429 174.282 174.900 -0.315 0.000 1.312 92 G CA -0.515 44.051 45.100 -0.889 0.000 0.942 92 G HN 0.444 nan 8.290 nan 0.000 0.495 93 G N -1.211 107.588 108.800 -0.003 0.000 2.543 93 G HA2 0.681 4.641 3.960 0.000 0.000 0.267 93 G HA3 0.681 4.641 3.960 0.000 0.000 0.267 93 G C 1.525 176.471 174.900 0.077 0.000 1.406 93 G CA 1.126 46.300 45.100 0.122 0.000 1.048 93 G HN 1.816 nan 8.290 nan 0.000 0.548 94 A N -0.991 121.897 122.820 0.113 0.000 1.858 94 A HA -0.060 4.260 4.320 0.000 0.000 0.216 94 A C 2.590 180.204 177.584 0.049 0.000 1.190 94 A CA 3.179 55.246 52.037 0.051 0.000 0.617 94 A CB -1.430 17.479 19.000 -0.152 0.000 0.827 94 A HN 0.940 nan 8.150 nan 0.000 0.443 95 T N -1.793 112.738 114.554 -0.038 0.000 2.746 95 T HA -0.167 4.183 4.350 0.000 0.000 0.267 95 T C 1.416 176.122 174.700 0.010 0.000 1.039 95 T CA 1.513 63.586 62.100 -0.044 0.000 1.142 95 T CB -0.580 68.279 68.868 -0.014 0.000 0.866 95 T HN 0.413 nan 8.240 nan 0.000 0.444 96 D N 1.292 121.694 120.400 0.003 0.000 2.117 96 D HA -0.067 4.573 4.640 0.000 0.000 0.197 96 D C 2.325 178.596 176.300 -0.049 0.000 0.987 96 D CA 1.621 55.603 54.000 -0.031 0.000 0.829 96 D CB -0.587 40.169 40.800 -0.073 0.000 0.961 96 D HN 0.430 nan 8.370 nan 0.000 0.460 97 T N 0.043 114.563 114.554 -0.057 0.000 2.777 97 T HA -0.124 4.226 4.350 0.000 0.000 0.266 97 T C 1.683 176.289 174.700 -0.157 0.000 1.040 97 T CA 1.127 63.157 62.100 -0.117 0.000 1.141 97 T CB -0.323 68.467 68.868 -0.129 0.000 0.868 97 T HN 0.262 nan 8.240 nan 0.000 0.444 98 H N 0.566 119.553 119.070 -0.137 0.000 2.387 98 H HA 0.068 4.624 4.556 -0.000 0.000 0.299 98 H C 2.490 177.784 175.328 -0.056 0.000 1.090 98 H CA 1.406 57.389 56.048 -0.108 0.000 1.332 98 H CB -0.023 29.660 29.762 -0.132 0.000 1.386 98 H HN 0.136 nan 8.280 nan 0.000 0.516 99 R N 0.636 121.167 120.500 0.052 0.000 2.075 99 R HA -0.097 4.243 4.340 0.000 0.000 0.232 99 R C 2.045 178.336 176.300 -0.015 0.000 1.126 99 R CA 1.018 57.122 56.100 0.007 0.000 0.963 99 R CB -0.366 29.931 30.300 -0.005 0.000 0.858 99 R HN 0.327 nan 8.270 nan 0.000 0.435 100 L N 0.238 121.448 121.223 -0.022 0.000 2.043 100 L HA -0.252 4.088 4.340 0.000 0.000 0.212 100 L C 2.628 179.496 176.870 -0.004 0.000 1.075 100 L CA 1.961 56.786 54.840 -0.025 0.000 0.752 100 L CB -0.644 41.392 42.059 -0.038 0.000 0.891 100 L HN 0.412 nan 8.230 nan 0.000 0.432 101 H N -0.084 118.909 119.070 -0.128 0.000 2.353 101 H HA -0.181 4.375 4.556 0.000 0.000 0.300 101 H C 2.342 177.613 175.328 -0.095 0.000 1.090 101 H CA 2.049 58.011 56.048 -0.143 0.000 1.327 101 H CB 0.009 29.633 29.762 -0.230 0.000 1.383 101 H HN -0.063 nan 8.280 nan 0.000 0.508 102 K N 0.727 121.038 120.400 -0.149 0.000 2.103 102 K HA -0.104 4.216 4.320 0.000 0.000 0.207 102 K C 1.830 178.336 176.600 -0.157 0.000 1.048 102 K CA 1.779 57.960 56.287 -0.177 0.000 0.930 102 K CB -0.291 32.164 32.500 -0.075 0.000 0.716 102 K HN 0.712 nan 8.250 nan 0.000 0.444 103 E N -1.422 118.714 120.200 -0.106 0.000 2.511 103 E HA 0.127 4.477 4.350 0.000 0.000 0.196 103 E C 1.016 177.565 176.600 -0.086 0.000 1.066 103 E CA 0.377 56.730 56.400 -0.080 0.000 0.871 103 E CB 0.034 29.705 29.700 -0.049 0.000 0.863 103 E HN 0.641 nan 8.360 nan 0.000 0.520 104 G N 1.882 110.605 108.800 -0.127 0.000 2.153 104 G HA2 -0.358 3.602 3.960 0.000 0.000 0.252 104 G HA3 -0.358 3.602 3.960 0.000 0.000 0.252 104 G C 0.821 175.701 174.900 -0.033 0.000 0.994 104 G CA 0.779 45.820 45.100 -0.098 0.000 0.698 104 G HN 0.275 nan 8.290 nan 0.000 0.521 105 K N -1.122 119.267 120.400 -0.018 0.000 2.367 105 K HA 0.417 4.737 4.320 0.000 0.000 0.194 105 K C 2.148 178.763 176.600 0.024 0.000 1.027 105 K CA 0.278 56.566 56.287 0.001 0.000 1.075 105 K CB 0.155 32.649 32.500 -0.009 0.000 0.845 105 K HN 0.288 nan 8.250 nan 0.000 0.529 106 L N 0.700 121.953 121.223 0.049 0.000 2.102 106 L HA 0.041 4.381 4.340 0.000 0.000 0.202 106 L C 1.767 178.675 176.870 0.063 0.000 1.076 106 L CA 1.239 56.109 54.840 0.050 0.000 0.761 106 L CB -0.427 41.638 42.059 0.009 0.000 0.921 106 L HN 0.065 nan 8.230 nan 0.000 0.444 107 L N 0.589 121.855 121.223 0.072 0.000 2.012 107 L HA -0.072 4.268 4.340 0.000 0.000 0.210 107 L C -0.625 176.277 176.870 0.054 0.000 1.073 107 L CA 2.014 56.876 54.840 0.036 0.000 0.748 107 L CB -1.777 40.292 42.059 0.018 0.000 0.891 107 L HN 0.179 nan 8.230 nan 0.000 0.431 108 P HA -0.176 nan 4.420 nan 0.000 0.216 108 P C 2.121 179.478 177.300 0.095 0.000 1.150 108 P CA 1.532 64.691 63.100 0.098 0.000 0.837 108 P CB -0.071 31.668 31.700 0.064 0.000 0.786 109 L N -1.276 119.989 121.223 0.070 0.000 2.017 109 L HA -0.151 4.189 4.340 0.000 0.000 0.208 109 L C 2.420 179.339 176.870 0.081 0.000 1.073 109 L CA 1.402 56.281 54.840 0.066 0.000 0.745 109 L CB -1.235 40.860 42.059 0.061 0.000 0.894 109 L HN -0.128 nan 8.230 nan 0.000 0.432 110 V N -0.677 119.288 119.914 0.086 0.000 2.295 110 V HA -0.328 3.792 4.120 0.000 0.000 0.246 110 V C 2.505 178.636 176.094 0.061 0.000 1.049 110 V CA 2.131 64.472 62.300 0.069 0.000 1.024 110 V CB -0.798 31.036 31.823 0.017 0.000 0.648 110 V HN 0.484 nan 8.190 nan 0.000 0.447 111 H N 0.604 119.631 119.070 -0.072 0.000 2.319 111 H HA -0.201 4.355 4.556 0.000 0.000 0.299 111 H C 2.360 177.713 175.328 0.041 0.000 1.092 111 H CA 2.393 58.408 56.048 -0.056 0.000 1.302 111 H CB -0.294 29.440 29.762 -0.047 0.000 1.373 111 H HN 0.482 nan 8.280 nan 0.000 0.497 112 Q N -0.983 118.783 119.800 -0.057 0.000 2.096 112 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 112 Q C 2.782 178.769 176.000 -0.021 0.000 0.982 112 Q CA 1.624 57.367 55.803 -0.100 0.000 0.850 112 Q CB -0.433 28.288 28.738 -0.028 0.000 0.901 112 Q HN 0.528 nan 8.270 nan 0.000 0.422 113 c N -0.381 118.256 118.600 0.062 0.000 2.453 113 c HA -0.158 4.412 4.570 0.000 0.000 0.277 113 c C 2.352 176.538 174.090 0.162 0.000 1.262 113 c CA 0.479 56.870 56.329 0.103 0.000 1.718 113 c CB -0.981 41.608 42.510 0.133 0.000 2.031 113 c HN 0.528 nan 8.230 nan 0.000 0.480 114 Y N 1.152 121.452 120.300 0.001 0.000 2.193 114 Y HA -0.096 4.454 4.550 0.000 0.000 0.285 114 Y C 2.293 178.181 175.900 -0.020 0.000 1.166 114 Y CA 1.626 59.732 58.100 0.011 0.000 1.181 114 Y CB -0.619 37.883 38.460 0.071 0.000 0.976 114 Y HN 0.316 nan 8.280 nan 0.000 0.520 115 L N -0.985 120.285 121.223 0.079 0.000 2.478 115 L HA -0.110 4.230 4.340 0.000 0.000 0.223 115 L C 2.024 178.882 176.870 -0.022 0.000 1.140 115 L CA 0.952 55.786 54.840 -0.009 0.000 0.842 115 L CB -0.172 41.812 42.059 -0.125 0.000 0.953 115 L HN 0.100 nan 8.230 nan 0.000 0.452 116 K N -0.337 120.051 120.400 -0.019 0.000 2.287 116 K HA 0.027 4.347 4.320 0.000 0.000 0.199 116 K C 0.684 177.244 176.600 -0.066 0.000 1.061 116 K CA -0.135 56.127 56.287 -0.041 0.000 0.976 116 K CB 0.455 32.936 32.500 -0.032 0.000 0.898 116 K HN -0.173 nan 8.250 nan 0.000 0.492 117 K N 2.724 123.090 120.400 -0.057 0.000 2.419 117 K HA 0.001 4.321 4.320 0.000 0.000 0.282 117 K C -0.396 176.138 176.600 -0.110 0.000 1.056 117 K CA -0.013 56.223 56.287 -0.085 0.000 1.035 117 K CB 0.404 32.858 32.500 -0.076 0.000 0.921 117 K HN 0.097 nan 8.250 nan 0.000 0.472 118 S N 3.339 118.934 115.700 -0.175 0.000 2.592 118 S HA 0.147 4.617 4.470 0.000 0.000 0.271 118 S C -0.078 174.478 174.600 -0.073 0.000 1.326 118 S CA -0.710 57.354 58.200 -0.227 0.000 1.024 118 S CB 0.834 63.637 63.200 -0.662 0.000 0.921 118 S HN 0.574 nan 8.310 nan 0.000 0.527 119 K N 1.165 121.615 120.400 0.083 0.000 2.273 119 K HA 0.210 4.530 4.320 0.000 0.000 0.287 119 K C 0.770 177.492 176.600 0.204 0.000 1.089 119 K CA -0.810 55.544 56.287 0.112 0.000 0.909 119 K CB 0.326 32.897 32.500 0.117 0.000 1.123 119 K HN 0.482 nan 8.250 nan 0.000 0.473 120 R N 2.743 123.309 120.500 0.110 0.000 2.105 120 R HA -0.181 4.159 4.340 0.000 0.000 0.239 120 R C 1.671 178.061 176.300 0.150 0.000 1.135 120 R CA 1.594 57.776 56.100 0.136 0.000 0.967 120 R CB -0.456 29.878 30.300 0.055 0.000 0.861 120 R HN 0.694 nan 8.270 nan 0.000 0.442 121 K N 0.660 121.113 120.400 0.088 0.000 2.286 121 K HA -0.130 4.190 4.320 0.000 0.000 0.203 121 K C 1.002 177.615 176.600 0.023 0.000 1.045 121 K CA 1.444 57.758 56.287 0.046 0.000 0.935 121 K CB 0.027 32.538 32.500 0.019 0.000 0.737 121 K HN 0.021 nan 8.250 nan 0.000 0.460 122 E N 0.147 120.371 120.200 0.039 0.000 2.442 122 E HA 0.020 4.370 4.350 0.000 0.000 0.195 122 E C -0.127 176.228 176.600 -0.408 0.000 1.030 122 E CA 0.413 56.709 56.400 -0.172 0.000 0.869 122 E CB 0.176 29.733 29.700 -0.239 0.000 0.857 122 E HN 0.370 nan 8.360 nan 0.000 0.505 123 F N 1.432 121.376 119.950 -0.011 0.000 2.701 123 F HA 0.313 4.840 4.527 -0.000 0.000 0.315 123 F C 0.521 176.317 175.800 -0.008 0.000 1.277 123 F CA -0.240 57.755 58.000 -0.009 0.000 1.180 123 F CB 0.488 39.483 39.000 -0.010 0.000 1.273 123 F HN -0.266 nan 8.300 nan 0.000 0.532 124 Q N 0.000 119.826 119.800 0.043 0.000 2.315 124 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 124 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 124 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 124 Q HN 0.000 nan 8.270 nan 0.000 0.481