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 3ygs_1_P DATA FIRST_RESID 1 DATA SEQUENCE SMDEADRRLL RRCRLRLVEE LQVDQLWDVL LSRELFRPHM IEDIQRAGSG DATA SEQUENCE SRRDQARQLI IDLETRGSQA LPLFISCLED TGQDMLASFL RTNRQAG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.008 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.008 0.000 0.593 2 M N 4.388 123.982 119.600 -0.009 0.000 2.227 2 M HA 0.201 4.681 4.480 -0.000 0.000 0.349 2 M C -0.674 175.622 176.300 -0.006 0.000 1.443 2 M CA -0.196 55.098 55.300 -0.010 0.000 1.110 2 M CB 0.327 32.918 32.600 -0.014 0.000 1.773 2 M HN 0.405 nan 8.290 nan 0.000 0.463 3 D N 3.247 123.644 120.400 -0.005 0.000 2.363 3 D HA -0.048 4.592 4.640 -0.000 0.000 0.240 3 D C 0.534 176.833 176.300 -0.002 0.000 1.236 3 D CA -0.183 53.815 54.000 -0.003 0.000 0.927 3 D CB 0.537 41.335 40.800 -0.003 0.000 1.150 3 D HN 0.667 nan 8.370 nan 0.000 0.458 4 E N 0.479 120.679 120.200 -0.001 0.000 2.110 4 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 4 E C 1.926 178.527 176.600 0.001 0.000 0.988 4 E CA 1.833 58.233 56.400 0.001 0.000 0.804 4 E CB -0.660 29.041 29.700 0.001 0.000 0.745 4 E HN 0.542 nan 8.360 nan 0.000 0.458 5 A N 0.771 123.590 122.820 -0.001 0.000 1.908 5 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 5 A C 1.889 179.473 177.584 0.001 0.000 1.181 5 A CA 1.943 53.979 52.037 -0.002 0.000 0.627 5 A CB -0.644 18.353 19.000 -0.005 0.000 0.818 5 A HN 0.268 nan 8.150 nan 0.000 0.445 6 D N -0.717 119.684 120.400 0.002 0.000 2.183 6 D HA -0.062 4.578 4.640 -0.000 0.000 0.203 6 D C 2.239 178.543 176.300 0.008 0.000 0.969 6 D CA 0.919 54.923 54.000 0.007 0.000 0.842 6 D CB -0.297 40.507 40.800 0.006 0.000 0.957 6 D HN 0.485 nan 8.370 nan 0.000 0.484 7 R N 0.402 120.905 120.500 0.004 0.000 2.075 7 R HA 0.040 4.380 4.340 -0.000 0.000 0.232 7 R C 2.376 178.682 176.300 0.009 0.000 1.126 7 R CA 0.611 56.713 56.100 0.004 0.000 0.963 7 R CB -0.112 30.190 30.300 0.002 0.000 0.858 7 R HN 0.061 nan 8.270 nan 0.000 0.435 8 R N 1.070 121.576 120.500 0.010 0.000 2.081 8 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 8 R C 2.290 178.603 176.300 0.022 0.000 1.131 8 R CA 1.072 57.180 56.100 0.013 0.000 0.960 8 R CB -0.246 30.059 30.300 0.009 0.000 0.856 8 R HN 0.227 nan 8.270 nan 0.000 0.436 9 L N 1.075 122.311 121.223 0.021 0.000 2.046 9 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 9 L C 1.991 178.895 176.870 0.056 0.000 1.077 9 L CA 1.589 56.448 54.840 0.033 0.000 0.747 9 L CB -0.341 41.730 42.059 0.020 0.000 0.896 9 L HN 0.359 nan 8.230 nan 0.000 0.432 10 L N -0.798 120.450 121.223 0.043 0.000 2.217 10 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 10 L C 2.798 179.692 176.870 0.040 0.000 1.107 10 L CA 0.695 55.560 54.840 0.043 0.000 0.783 10 L CB -0.359 41.704 42.059 0.007 0.000 0.919 10 L HN 0.277 nan 8.230 nan 0.000 0.442 11 R N -0.398 120.121 120.500 0.033 0.000 2.052 11 R HA -0.019 4.321 4.340 -0.000 0.000 0.226 11 R C 2.363 178.687 176.300 0.041 0.000 1.145 11 R CA 0.611 56.728 56.100 0.029 0.000 0.952 11 R CB -0.212 30.101 30.300 0.021 0.000 0.847 11 R HN 0.191 nan 8.270 nan 0.000 0.431 12 R N 0.560 121.089 120.500 0.048 0.000 2.159 12 R HA -0.084 4.256 4.340 -0.000 0.000 0.237 12 R C 1.866 178.217 176.300 0.085 0.000 1.131 12 R CA 0.934 57.070 56.100 0.059 0.000 0.982 12 R CB -0.976 29.360 30.300 0.060 0.000 0.868 12 R HN 0.308 nan 8.270 nan 0.000 0.453 13 C N 0.559 119.923 119.300 0.108 0.000 2.673 13 C HA 0.226 4.686 4.460 -0.000 0.000 0.274 13 C C 2.323 177.365 174.990 0.086 0.000 1.276 13 C CA -0.801 58.302 59.018 0.142 0.000 1.701 13 C CB -0.872 27.009 27.740 0.235 0.000 1.836 13 C HN 0.349 nan 8.230 nan 0.000 0.596 14 R N 1.839 122.374 120.500 0.058 0.000 2.133 14 R HA -0.169 4.171 4.340 -0.000 0.000 0.245 14 R C 1.786 178.102 176.300 0.027 0.000 1.137 14 R CA 2.013 58.136 56.100 0.038 0.000 0.947 14 R CB -0.945 29.371 30.300 0.026 0.000 0.865 14 R HN 0.520 nan 8.270 nan 0.000 0.437 15 L N -0.048 121.185 121.223 0.016 0.000 2.017 15 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 15 L C 2.884 179.745 176.870 -0.016 0.000 1.073 15 L CA 1.938 56.778 54.840 -0.000 0.000 0.745 15 L CB -0.488 41.568 42.059 -0.006 0.000 0.894 15 L HN 0.320 nan 8.230 nan 0.000 0.432 16 R N 0.268 120.748 120.500 -0.034 0.000 2.091 16 R HA -0.206 4.134 4.340 -0.000 0.000 0.238 16 R C 2.285 178.560 176.300 -0.041 0.000 1.136 16 R CA 1.581 57.629 56.100 -0.085 0.000 0.959 16 R CB -0.290 29.899 30.300 -0.185 0.000 0.856 16 R HN 0.303 nan 8.270 nan 0.000 0.437 17 L N 0.520 121.751 121.223 0.014 0.000 1.976 17 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 17 L C 2.539 179.434 176.870 0.040 0.000 1.071 17 L CA 1.456 56.331 54.840 0.059 0.000 0.746 17 L CB -0.526 41.593 42.059 0.101 0.000 0.890 17 L HN 0.224 nan 8.230 nan 0.000 0.432 18 V N -3.362 116.568 119.914 0.027 0.000 2.913 18 V HA -0.168 3.952 4.120 -0.000 0.000 0.260 18 V C 1.819 177.917 176.094 0.006 0.000 1.098 18 V CA 1.471 63.782 62.300 0.019 0.000 1.121 18 V CB -0.597 31.234 31.823 0.014 0.000 0.714 18 V HN 0.469 nan 8.190 nan 0.000 0.487 19 E N 0.299 120.495 120.200 -0.005 0.000 2.190 19 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 19 E C 2.131 178.718 176.600 -0.021 0.000 0.978 19 E CA 1.107 57.497 56.400 -0.016 0.000 0.839 19 E CB 0.098 29.781 29.700 -0.029 0.000 0.787 19 E HN 0.763 nan 8.360 nan 0.000 0.473 20 E N 0.244 120.431 120.200 -0.022 0.000 2.340 20 E HA 0.110 4.460 4.350 -0.000 0.000 0.198 20 E C 0.434 177.022 176.600 -0.020 0.000 0.961 20 E CA -0.210 56.173 56.400 -0.028 0.000 0.905 20 E CB 0.546 30.219 29.700 -0.046 0.000 0.884 20 E HN 0.113 nan 8.360 nan 0.000 0.491 21 L N 2.843 124.067 121.223 0.003 0.000 2.601 21 L HA -0.059 4.281 4.340 -0.000 0.000 0.277 21 L C -0.179 176.668 176.870 -0.038 0.000 1.219 21 L CA 0.513 55.354 54.840 0.003 0.000 0.915 21 L CB 0.370 42.462 42.059 0.055 0.000 1.160 21 L HN 0.065 nan 8.230 nan 0.000 0.494 22 Q N 4.007 123.763 119.800 -0.074 0.000 2.400 22 Q HA 0.159 4.498 4.340 -0.000 0.000 0.255 22 Q C 0.649 176.528 176.000 -0.202 0.000 1.008 22 Q CA -0.225 55.512 55.803 -0.109 0.000 0.841 22 Q CB 1.727 30.407 28.738 -0.096 0.000 1.220 22 Q HN 0.655 nan 8.270 nan 0.000 0.474 23 V N -1.090 118.651 119.914 -0.289 0.000 3.174 23 V HA -0.021 4.099 4.120 -0.000 0.000 0.254 23 V C 0.986 176.485 176.094 -0.991 0.000 1.120 23 V CA 0.680 62.583 62.300 -0.660 0.000 1.114 23 V CB 0.036 31.415 31.823 -0.740 0.000 0.756 23 V HN 0.317 nan 8.190 nan 0.000 0.467 24 D N 1.321 121.438 120.400 -0.472 0.000 2.133 24 D HA -0.182 4.458 4.640 -0.000 0.000 0.192 24 D C 2.091 178.212 176.300 -0.299 0.000 1.001 24 D CA 1.961 55.803 54.000 -0.264 0.000 0.844 24 D CB -0.155 40.615 40.800 -0.050 0.000 0.944 24 D HN 0.497 nan 8.370 nan 0.000 0.447 25 Q N -0.578 119.067 119.800 -0.258 0.000 2.319 25 Q HA 0.176 4.516 4.340 -0.000 0.000 0.202 25 Q C 2.079 177.977 176.000 -0.171 0.000 0.896 25 Q CA -0.109 55.606 55.803 -0.146 0.000 0.942 25 Q CB 0.754 29.441 28.738 -0.085 0.000 1.083 25 Q HN 0.378 nan 8.270 nan 0.000 0.510 26 L N -1.381 119.631 121.223 -0.351 0.000 2.162 26 L HA -0.027 4.313 4.340 -0.000 0.000 0.205 26 L C 1.701 178.549 176.870 -0.036 0.000 1.086 26 L CA 0.610 55.312 54.840 -0.229 0.000 0.778 26 L CB -0.195 41.673 42.059 -0.318 0.000 0.928 26 L HN 0.294 nan 8.230 nan 0.000 0.446 27 W N 0.868 122.204 121.300 0.061 0.000 2.269 27 W HA -0.365 4.295 4.660 -0.000 0.000 0.336 27 W C 2.166 178.724 176.519 0.065 0.000 1.333 27 W CA 0.767 58.147 57.345 0.057 0.000 1.299 27 W CB -0.604 28.875 29.460 0.032 0.000 1.126 27 W HN 0.196 nan 8.180 nan 0.000 0.474 28 D N -0.173 120.402 120.400 0.291 0.000 2.218 28 D HA -0.128 4.511 4.640 -0.000 0.000 0.204 28 D C 2.098 178.478 176.300 0.133 0.000 0.976 28 D CA 1.360 55.467 54.000 0.177 0.000 0.853 28 D CB -0.520 40.357 40.800 0.127 0.000 0.939 28 D HN 0.068 nan 8.370 nan 0.000 0.481 29 V N 0.560 120.543 119.914 0.116 0.000 2.649 29 V HA -0.099 4.021 4.120 -0.000 0.000 0.248 29 V C 2.519 178.685 176.094 0.120 0.000 1.054 29 V CA 0.693 63.045 62.300 0.086 0.000 1.073 29 V CB -0.341 31.509 31.823 0.044 0.000 0.699 29 V HN 0.165 nan 8.190 nan 0.000 0.463 30 L N -0.586 120.751 121.223 0.189 0.000 2.093 30 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 30 L C 2.360 179.359 176.870 0.215 0.000 1.085 30 L CA 1.391 56.385 54.840 0.256 0.000 0.755 30 L CB -0.490 41.836 42.059 0.445 0.000 0.904 30 L HN 0.293 nan 8.230 nan 0.000 0.435 31 L N -1.191 120.150 121.223 0.198 0.000 2.068 31 L HA -0.141 4.199 4.340 -0.000 0.000 0.204 31 L C 2.824 179.755 176.870 0.102 0.000 1.076 31 L CA 1.225 56.155 54.840 0.150 0.000 0.753 31 L CB -0.553 41.590 42.059 0.139 0.000 0.910 31 L HN 0.191 nan 8.230 nan 0.000 0.439 32 S N -0.077 115.678 115.700 0.091 0.000 2.419 32 S HA -0.146 4.324 4.470 -0.000 0.000 0.233 32 S C 1.976 176.606 174.600 0.050 0.000 1.016 32 S CA 1.217 59.455 58.200 0.063 0.000 0.974 32 S CB -0.100 63.134 63.200 0.056 0.000 0.786 32 S HN 0.329 nan 8.310 nan 0.000 0.492 33 R N 0.220 120.752 120.500 0.054 0.000 2.362 33 R HA 0.230 4.570 4.340 -0.000 0.000 0.227 33 R C -0.192 176.123 176.300 0.026 0.000 0.905 33 R CA 0.344 56.465 56.100 0.034 0.000 1.067 33 R CB 0.140 30.458 30.300 0.030 0.000 1.078 33 R HN 0.489 nan 8.270 nan 0.000 0.516 34 E N 0.071 120.296 120.200 0.043 0.000 2.476 34 E HA -0.230 4.120 4.350 -0.000 0.000 0.251 34 E C 0.576 177.169 176.600 -0.012 0.000 1.130 34 E CA 0.274 56.693 56.400 0.032 0.000 0.736 34 E CB -1.147 28.565 29.700 0.020 0.000 1.298 34 E HN 0.177 nan 8.360 nan 0.000 0.400 35 L N -0.663 120.539 121.223 -0.035 0.000 2.095 35 L HA 0.151 4.491 4.340 -0.000 0.000 0.204 35 L C 0.400 177.032 176.870 -0.398 0.000 1.080 35 L CA 1.896 56.598 54.840 -0.229 0.000 0.759 35 L CB 0.252 42.170 42.059 -0.235 0.000 0.914 35 L HN 0.146 nan 8.230 nan 0.000 0.439 36 F N -0.714 119.276 119.950 0.068 0.000 2.593 36 F HA 0.553 5.080 4.527 -0.000 0.000 0.320 36 F C 0.448 176.279 175.800 0.051 0.000 1.060 36 F CA -0.980 57.053 58.000 0.055 0.000 0.940 36 F CB 1.069 40.108 39.000 0.066 0.000 1.268 36 F HN -0.336 nan 8.300 nan 0.000 0.475 37 R N 1.604 122.258 120.500 0.257 0.000 2.457 37 R HA 0.280 4.620 4.340 -0.000 0.000 0.284 37 R C -1.845 174.535 176.300 0.134 0.000 1.024 37 R CA -1.484 54.710 56.100 0.157 0.000 1.025 37 R CB 0.659 31.035 30.300 0.126 0.000 1.063 37 R HN 0.281 nan 8.270 nan 0.000 0.493 38 P HA -0.249 nan 4.420 nan 0.000 0.218 38 P C 0.815 178.151 177.300 0.060 0.000 1.152 38 P CA 1.537 64.681 63.100 0.073 0.000 0.857 38 P CB 0.098 31.838 31.700 0.066 0.000 0.787 39 H N -1.656 117.413 119.070 -0.000 0.000 2.395 39 H HA 0.038 4.594 4.556 -0.000 0.000 0.299 39 H C 1.928 177.230 175.328 -0.042 0.000 1.070 39 H CA 1.356 57.389 56.048 -0.024 0.000 1.356 39 H CB -0.672 29.082 29.762 -0.013 0.000 1.401 39 H HN -0.007 nan 8.280 nan 0.000 0.524 40 M N -0.536 118.956 119.600 -0.180 0.000 2.175 40 M HA -0.110 4.370 4.480 -0.000 0.000 0.264 40 M C 1.349 177.474 176.300 -0.291 0.000 1.063 40 M CA 1.197 56.348 55.300 -0.247 0.000 1.119 40 M CB 0.079 32.637 32.600 -0.070 0.000 1.377 40 M HN 0.243 nan 8.290 nan 0.000 0.415 41 I N 1.490 121.947 120.570 -0.189 0.000 2.208 41 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 41 I C 2.366 178.266 176.117 -0.363 0.000 1.097 41 I CA 2.022 63.194 61.300 -0.213 0.000 1.363 41 I CB -1.652 36.310 38.000 -0.065 0.000 1.051 41 I HN 0.537 nan 8.210 nan 0.000 0.413 42 E N 0.329 120.340 120.200 -0.316 0.000 2.152 42 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 42 E C 1.399 177.810 176.600 -0.315 0.000 0.983 42 E CA 1.080 57.286 56.400 -0.322 0.000 0.818 42 E CB -0.307 29.276 29.700 -0.195 0.000 0.758 42 E HN 0.378 nan 8.360 nan 0.000 0.467 43 D N 1.417 121.599 120.400 -0.362 0.000 2.117 43 D HA -0.096 4.544 4.640 -0.000 0.000 0.197 43 D C 2.081 178.245 176.300 -0.226 0.000 0.987 43 D CA 0.924 54.746 54.000 -0.298 0.000 0.829 43 D CB -0.157 40.436 40.800 -0.344 0.000 0.961 43 D HN 0.274 nan 8.370 nan 0.000 0.460 44 I N 0.838 121.256 120.570 -0.253 0.000 2.179 44 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 44 I C 2.325 178.363 176.117 -0.130 0.000 1.088 44 I CA 1.132 62.330 61.300 -0.170 0.000 1.357 44 I CB -0.210 37.698 38.000 -0.154 0.000 1.051 44 I HN -0.018 nan 8.210 nan 0.000 0.409 45 Q N 0.327 119.930 119.800 -0.329 0.000 2.291 45 Q HA -0.152 4.188 4.340 -0.000 0.000 0.206 45 Q C 1.776 177.681 176.000 -0.158 0.000 0.976 45 Q CA 1.038 56.636 55.803 -0.342 0.000 0.875 45 Q CB -0.116 28.204 28.738 -0.697 0.000 0.927 45 Q HN 0.507 nan 8.270 nan 0.000 0.450 46 R N 0.172 120.580 120.500 -0.154 0.000 2.334 46 R HA 0.297 4.637 4.340 -0.000 0.000 0.216 46 R C 0.094 176.356 176.300 -0.063 0.000 0.905 46 R CA -0.056 55.986 56.100 -0.097 0.000 1.064 46 R CB 0.496 30.736 30.300 -0.101 0.000 1.046 46 R HN 0.011 nan 8.270 nan 0.000 0.508 47 A N 1.468 124.254 122.820 -0.058 0.000 2.546 47 A HA 0.415 4.735 4.320 -0.000 0.000 0.243 47 A C 1.211 178.785 177.584 -0.016 0.000 1.063 47 A CA 0.757 52.772 52.037 -0.037 0.000 0.757 47 A CB -0.320 18.661 19.000 -0.031 0.000 0.991 47 A HN 0.487 nan 8.150 nan 0.000 0.503 48 G N 2.226 111.016 108.800 -0.016 0.000 2.622 48 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.307 48 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.307 48 G C 1.361 176.257 174.900 -0.006 0.000 1.226 48 G CA 1.602 46.697 45.100 -0.008 0.000 0.997 48 G HN 2.205 nan 8.290 nan 0.000 0.551 49 S N 0.714 116.414 115.700 0.001 0.000 2.603 49 S HA 0.403 4.873 4.470 -0.000 0.000 0.220 49 S C 2.179 176.783 174.600 0.006 0.000 0.967 49 S CA 1.229 59.430 58.200 0.002 0.000 0.920 49 S CB 0.247 63.450 63.200 0.006 0.000 0.773 49 S HN 2.802 nan 8.310 nan 0.000 0.529 50 G N 1.729 110.534 108.800 0.009 0.000 2.143 50 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.248 50 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.248 50 G C 0.149 175.075 174.900 0.043 0.000 0.991 50 G CA 0.237 45.349 45.100 0.020 0.000 0.689 50 G HN 1.273 nan 8.290 nan 0.000 0.522 51 S N -0.636 115.086 115.700 0.036 0.000 2.585 51 S HA 0.508 4.978 4.470 -0.000 0.000 0.273 51 S C 1.484 176.118 174.600 0.056 0.000 1.339 51 S CA 0.347 58.571 58.200 0.040 0.000 1.028 51 S CB 1.815 65.030 63.200 0.025 0.000 0.906 51 S HN 0.461 nan 8.310 nan 0.000 0.528 52 R N 1.076 121.608 120.500 0.053 0.000 2.119 52 R HA -0.199 4.141 4.340 -0.000 0.000 0.246 52 R C 2.416 178.740 176.300 0.040 0.000 1.146 52 R CA 1.946 58.076 56.100 0.051 0.000 0.962 52 R CB -0.385 29.930 30.300 0.025 0.000 0.863 52 R HN 0.871 nan 8.270 nan 0.000 0.442 53 R N 0.002 120.519 120.500 0.028 0.000 2.066 53 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 53 R C 1.571 177.886 176.300 0.026 0.000 1.131 53 R CA 1.932 58.045 56.100 0.021 0.000 0.955 53 R CB -0.127 30.181 30.300 0.013 0.000 0.851 53 R HN 0.210 nan 8.270 nan 0.000 0.432 54 D N 0.335 120.752 120.400 0.028 0.000 2.144 54 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 54 D C 1.982 178.303 176.300 0.035 0.000 0.978 54 D CA 1.183 55.197 54.000 0.023 0.000 0.833 54 D CB -0.103 40.708 40.800 0.018 0.000 0.961 54 D HN 0.395 nan 8.370 nan 0.000 0.470 55 Q N 0.332 120.173 119.800 0.068 0.000 2.046 55 Q HA -0.035 4.304 4.340 -0.000 0.000 0.200 55 Q C 2.257 178.315 176.000 0.096 0.000 0.975 55 Q CA 1.359 57.237 55.803 0.124 0.000 0.836 55 Q CB -0.130 28.759 28.738 0.252 0.000 0.896 55 Q HN 0.204 nan 8.270 nan 0.000 0.428 56 A N 1.353 124.211 122.820 0.063 0.000 1.933 56 A HA -0.223 4.096 4.320 -0.000 0.000 0.218 56 A C 2.053 179.653 177.584 0.027 0.000 1.175 56 A CA 1.536 53.598 52.037 0.041 0.000 0.628 56 A CB -0.491 18.527 19.000 0.031 0.000 0.814 56 A HN 0.223 nan 8.150 nan 0.000 0.444 57 R N -1.126 119.385 120.500 0.019 0.000 2.075 57 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 57 R C 2.373 178.667 176.300 -0.010 0.000 1.126 57 R CA 1.751 57.855 56.100 0.006 0.000 0.963 57 R CB -0.235 30.068 30.300 0.006 0.000 0.858 57 R HN 0.498 nan 8.270 nan 0.000 0.435 58 Q N 0.850 120.641 119.800 -0.014 0.000 2.119 58 Q HA -0.113 4.227 4.340 -0.000 0.000 0.201 58 Q C 1.986 177.940 176.000 -0.077 0.000 0.972 58 Q CA 1.341 57.119 55.803 -0.042 0.000 0.847 58 Q CB -0.270 28.438 28.738 -0.050 0.000 0.903 58 Q HN 0.438 nan 8.270 nan 0.000 0.433 59 L N 0.141 121.324 121.223 -0.067 0.000 1.994 59 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 59 L C 2.188 179.016 176.870 -0.071 0.000 1.071 59 L CA 1.788 56.560 54.840 -0.113 0.000 0.745 59 L CB -0.409 41.643 42.059 -0.012 0.000 0.892 59 L HN 0.511 nan 8.230 nan 0.000 0.431 60 I N -2.594 117.929 120.570 -0.079 0.000 2.614 60 I HA -0.228 3.942 4.170 -0.000 0.000 0.258 60 I C 2.202 178.285 176.117 -0.057 0.000 1.189 60 I CA 1.272 62.499 61.300 -0.121 0.000 1.462 60 I CB -0.434 37.508 38.000 -0.097 0.000 1.092 60 I HN 0.209 nan 8.210 nan 0.000 0.442 61 I N 1.760 122.312 120.570 -0.030 0.000 2.233 61 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 61 I C 2.019 178.145 176.117 0.014 0.000 1.093 61 I CA 1.260 62.554 61.300 -0.011 0.000 1.380 61 I CB -0.509 37.483 38.000 -0.014 0.000 1.067 61 I HN 0.175 nan 8.210 nan 0.000 0.413 62 D N 0.724 121.138 120.400 0.024 0.000 2.218 62 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 62 D C 2.037 178.492 176.300 0.259 0.000 0.976 62 D CA 0.910 54.973 54.000 0.105 0.000 0.853 62 D CB -0.167 40.635 40.800 0.003 0.000 0.939 62 D HN 0.141 nan 8.370 nan 0.000 0.481 63 L N 1.473 122.832 121.223 0.227 0.000 2.127 63 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 63 L C 1.906 178.777 176.870 0.001 0.000 1.089 63 L CA 1.611 56.511 54.840 0.099 0.000 0.757 63 L CB -0.444 41.554 42.059 -0.102 0.000 0.899 63 L HN -0.001 nan 8.230 nan 0.000 0.434 64 E N -1.330 118.877 120.200 0.011 0.000 2.209 64 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 64 E C 1.580 178.184 176.600 0.008 0.000 0.993 64 E CA 1.531 57.931 56.400 0.000 0.000 0.819 64 E CB -0.147 29.556 29.700 0.005 0.000 0.745 64 E HN 0.680 nan 8.360 nan 0.000 0.477 65 T N -1.593 112.980 114.554 0.033 0.000 3.144 65 T HA 0.129 4.479 4.350 -0.000 0.000 0.249 65 T C 1.238 175.947 174.700 0.017 0.000 1.089 65 T CA -0.267 61.853 62.100 0.033 0.000 0.989 65 T CB 0.229 69.131 68.868 0.057 0.000 0.992 65 T HN -0.104 nan 8.240 nan 0.000 0.540 66 R N 1.591 122.076 120.500 -0.026 0.000 2.426 66 R HA 0.471 4.811 4.340 -0.000 0.000 0.263 66 R C 1.360 177.615 176.300 -0.075 0.000 0.961 66 R CA 0.264 56.312 56.100 -0.087 0.000 1.086 66 R CB -0.620 29.527 30.300 -0.256 0.000 1.186 66 R HN 0.630 nan 8.270 nan 0.000 0.537 67 G N 0.260 109.035 108.800 -0.041 0.000 2.757 67 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.638 67 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.638 67 G C 0.724 175.606 174.900 -0.031 0.000 1.344 67 G CA -0.091 44.990 45.100 -0.032 0.000 0.855 67 G HN 0.164 nan 8.290 nan 0.000 0.537 68 S N -1.193 114.494 115.700 -0.021 0.000 2.400 68 S HA -0.132 4.338 4.470 -0.000 0.000 0.232 68 S C 1.620 176.211 174.600 -0.016 0.000 1.025 68 S CA 2.148 60.339 58.200 -0.015 0.000 0.993 68 S CB -0.046 63.147 63.200 -0.011 0.000 0.808 68 S HN 0.727 nan 8.310 nan 0.000 0.478 69 Q N 0.581 120.368 119.800 -0.022 0.000 2.320 69 Q HA 0.480 4.820 4.340 -0.000 0.000 0.201 69 Q C 1.978 177.964 176.000 -0.024 0.000 0.910 69 Q CA 0.581 56.374 55.803 -0.018 0.000 0.946 69 Q CB -0.427 28.300 28.738 -0.018 0.000 1.062 69 Q HN 0.666 nan 8.270 nan 0.000 0.503 70 A N 1.037 123.831 122.820 -0.043 0.000 1.865 70 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 70 A C 2.061 179.648 177.584 0.004 0.000 1.191 70 A CA 1.169 53.161 52.037 -0.074 0.000 0.623 70 A CB -0.658 18.278 19.000 -0.107 0.000 0.826 70 A HN 0.388 nan 8.150 nan 0.000 0.444 71 L N -0.082 121.162 121.223 0.035 0.000 1.988 71 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 71 L C -0.378 176.572 176.870 0.133 0.000 1.071 71 L CA 1.745 56.656 54.840 0.118 0.000 0.744 71 L CB -0.943 41.166 42.059 0.083 0.000 0.893 71 L HN 0.290 nan 8.230 nan 0.000 0.433 72 P HA -0.196 nan 4.420 nan 0.000 0.220 72 P C 1.709 179.031 177.300 0.037 0.000 1.148 72 P CA 1.180 64.304 63.100 0.039 0.000 0.803 72 P CB 0.046 31.755 31.700 0.015 0.000 0.782 73 L N -1.137 120.113 121.223 0.045 0.000 2.072 73 L HA -0.021 4.319 4.340 -0.000 0.000 0.205 73 L C 2.417 179.337 176.870 0.083 0.000 1.079 73 L CA 1.461 56.322 54.840 0.035 0.000 0.752 73 L CB -1.646 40.414 42.059 0.001 0.000 0.906 73 L HN -0.184 nan 8.230 nan 0.000 0.436 74 F N 0.136 120.061 119.950 -0.042 0.000 2.134 74 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 74 F C 2.221 178.022 175.800 0.001 0.000 1.097 74 F CA 1.575 59.566 58.000 -0.014 0.000 1.264 74 F CB -0.364 38.636 39.000 0.000 0.000 1.001 74 F HN 0.066 nan 8.300 nan 0.000 0.479 75 I N -0.824 119.696 120.570 -0.085 0.000 2.286 75 I HA -0.290 3.879 4.170 -0.000 0.000 0.248 75 I C 2.424 178.449 176.117 -0.154 0.000 1.115 75 I CA 1.335 62.526 61.300 -0.182 0.000 1.392 75 I CB -0.812 37.155 38.000 -0.055 0.000 1.065 75 I HN 0.048 nan 8.210 nan 0.000 0.418 76 S N 0.117 115.768 115.700 -0.081 0.000 2.383 76 S HA -0.162 4.308 4.470 -0.000 0.000 0.227 76 S C 2.152 176.705 174.600 -0.077 0.000 1.026 76 S CA 1.320 59.483 58.200 -0.061 0.000 0.981 76 S CB -0.313 62.871 63.200 -0.027 0.000 0.818 76 S HN 0.497 nan 8.310 nan 0.000 0.472 77 C N 0.922 120.169 119.300 -0.088 0.000 2.440 77 C HA 0.083 4.543 4.460 -0.000 0.000 0.278 77 C C 2.396 177.296 174.990 -0.151 0.000 1.295 77 C CA 0.079 59.050 59.018 -0.078 0.000 1.738 77 C CB -1.342 26.393 27.740 -0.009 0.000 1.987 77 C HN 0.404 nan 8.230 nan 0.000 0.492 78 L N 1.325 122.382 121.223 -0.277 0.000 2.017 78 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 78 L C 2.455 179.226 176.870 -0.165 0.000 1.073 78 L CA 1.802 56.470 54.840 -0.287 0.000 0.745 78 L CB -1.157 40.651 42.059 -0.417 0.000 0.894 78 L HN 0.402 nan 8.230 nan 0.000 0.432 79 E N -0.419 119.700 120.200 -0.136 0.000 2.051 79 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 79 E C 1.497 178.057 176.600 -0.066 0.000 0.991 79 E CA 1.373 57.721 56.400 -0.086 0.000 0.799 79 E CB -0.252 29.407 29.700 -0.068 0.000 0.748 79 E HN 0.679 nan 8.360 nan 0.000 0.449 80 D N -0.546 119.817 120.400 -0.061 0.000 2.392 80 D HA -0.086 4.554 4.640 -0.000 0.000 0.228 80 D C 1.125 177.398 176.300 -0.046 0.000 1.003 80 D CA 0.786 54.760 54.000 -0.043 0.000 0.917 80 D CB -0.149 40.634 40.800 -0.028 0.000 0.890 80 D HN -0.036 nan 8.370 nan 0.000 0.532 81 T N -1.274 113.240 114.554 -0.066 0.000 3.040 81 T HA 0.361 4.711 4.350 -0.000 0.000 0.250 81 T C 1.557 176.218 174.700 -0.064 0.000 1.058 81 T CA 0.308 62.367 62.100 -0.070 0.000 0.988 81 T CB 0.417 69.225 68.868 -0.099 0.000 0.993 81 T HN 0.436 nan 8.240 nan 0.000 0.519 82 G N 2.136 110.900 108.800 -0.061 0.000 2.143 82 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.249 82 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.249 82 G C 0.089 174.955 174.900 -0.056 0.000 0.981 82 G CA -0.308 44.762 45.100 -0.051 0.000 0.665 82 G HN 0.548 nan 8.290 nan 0.000 0.528 83 Q N 0.713 120.468 119.800 -0.075 0.000 3.181 83 Q HA 0.241 4.581 4.340 -0.000 0.000 0.293 83 Q C 0.732 176.693 176.000 -0.066 0.000 1.406 83 Q CA -0.314 55.444 55.803 -0.075 0.000 1.026 83 Q CB 0.288 28.965 28.738 -0.101 0.000 1.630 83 Q HN 0.405 nan 8.270 nan 0.000 0.553 84 D N 1.021 121.393 120.400 -0.045 0.000 2.144 84 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 84 D C 1.478 177.771 176.300 -0.011 0.000 0.984 84 D CA 1.448 55.429 54.000 -0.031 0.000 0.834 84 D CB 0.168 40.954 40.800 -0.023 0.000 0.955 84 D HN 0.458 nan 8.370 nan 0.000 0.465 85 M N 0.192 119.788 119.600 -0.007 0.000 2.132 85 M HA -0.069 4.411 4.480 -0.000 0.000 0.263 85 M C 2.384 178.711 176.300 0.045 0.000 1.065 85 M CA 0.856 56.165 55.300 0.016 0.000 1.122 85 M CB -0.086 32.511 32.600 -0.005 0.000 1.365 85 M HN -0.020 nan 8.290 nan 0.000 0.411 86 L N -0.169 121.061 121.223 0.012 0.000 2.046 86 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 86 L C 2.630 179.536 176.870 0.060 0.000 1.077 86 L CA 1.438 56.299 54.840 0.035 0.000 0.747 86 L CB -0.419 41.630 42.059 -0.017 0.000 0.896 86 L HN 0.301 nan 8.230 nan 0.000 0.432 87 A N -1.412 121.400 122.820 -0.014 0.000 1.933 87 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 87 A C 2.461 180.053 177.584 0.014 0.000 1.175 87 A CA 1.937 53.951 52.037 -0.038 0.000 0.628 87 A CB -0.697 18.257 19.000 -0.077 0.000 0.814 87 A HN 0.469 nan 8.150 nan 0.000 0.444 88 S N -1.567 114.157 115.700 0.039 0.000 2.356 88 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 88 S C 1.739 176.387 174.600 0.079 0.000 1.032 88 S CA 1.578 59.807 58.200 0.048 0.000 1.005 88 S CB -0.500 62.732 63.200 0.055 0.000 0.867 88 S HN 0.581 nan 8.310 nan 0.000 0.449 89 F N 2.026 121.968 119.950 -0.012 0.000 2.102 89 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 89 F C 1.840 177.645 175.800 0.008 0.000 1.105 89 F CA 1.503 59.503 58.000 -0.001 0.000 1.239 89 F CB -0.419 38.583 39.000 0.003 0.000 0.991 89 F HN 0.184 nan 8.300 nan 0.000 0.474 90 L N -0.239 121.022 121.223 0.064 0.000 2.046 90 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 90 L C 2.723 179.549 176.870 -0.074 0.000 1.077 90 L CA 1.368 56.203 54.840 -0.009 0.000 0.747 90 L CB -0.651 41.473 42.059 0.109 0.000 0.896 90 L HN 0.052 nan 8.230 nan 0.000 0.432 91 R N -0.569 119.902 120.500 -0.049 0.000 2.073 91 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 91 R C 2.300 178.550 176.300 -0.083 0.000 1.134 91 R CA 1.986 58.056 56.100 -0.050 0.000 0.952 91 R CB -0.582 29.699 30.300 -0.032 0.000 0.850 91 R HN 0.336 nan 8.270 nan 0.000 0.433 92 T N 1.172 115.658 114.554 -0.113 0.000 2.759 92 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 92 T C 1.525 176.124 174.700 -0.168 0.000 1.042 92 T CA 1.202 63.226 62.100 -0.127 0.000 1.140 92 T CB -0.234 68.556 68.868 -0.130 0.000 0.864 92 T HN 0.278 nan 8.240 nan 0.000 0.455 93 N N 1.021 119.566 118.700 -0.258 0.000 2.106 93 N HA -0.007 4.733 4.740 -0.000 0.000 0.188 93 N C 2.123 177.557 175.510 -0.128 0.000 1.029 93 N CA 0.974 53.880 53.050 -0.241 0.000 0.848 93 N CB -0.128 38.150 38.487 -0.349 0.000 1.007 93 N HN 0.413 nan 8.380 nan 0.000 0.423 94 R N 0.897 121.339 120.500 -0.096 0.000 2.115 94 R HA -0.028 4.312 4.340 -0.000 0.000 0.230 94 R C 1.934 178.206 176.300 -0.047 0.000 1.111 94 R CA 0.885 56.953 56.100 -0.053 0.000 0.976 94 R CB -0.142 30.139 30.300 -0.031 0.000 0.870 94 R HN 0.380 nan 8.270 nan 0.000 0.445 95 Q N 0.162 119.929 119.800 -0.054 0.000 2.378 95 Q HA 0.083 4.423 4.340 -0.000 0.000 0.205 95 Q C 0.500 176.475 176.000 -0.043 0.000 0.954 95 Q CA 0.487 56.264 55.803 -0.043 0.000 0.901 95 Q CB 0.421 29.135 28.738 -0.040 0.000 0.981 95 Q HN 0.218 nan 8.270 nan 0.000 0.483 96 A N 1.141 123.927 122.820 -0.055 0.000 3.048 96 A HA 0.469 4.789 4.320 -0.000 0.000 0.264 96 A C 0.324 177.886 177.584 -0.037 0.000 1.796 96 A CA 0.472 52.480 52.037 -0.049 0.000 1.445 96 A CB -0.698 18.264 19.000 -0.063 0.000 1.074 96 A HN 0.268 nan 8.150 nan 0.000 0.621 97 G N 0.000 108.783 108.800 -0.029 0.000 5.446 97 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 97 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 97 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 97 G HN 0.000 nan 8.290 nan 0.000 0.925