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 1a7n_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LSASVGETVT ITcRASGNIH NYLAWYQQKQ GKSPQLLVYY DATA SEQUENCE TTTLADGVPS RFSGSGSGTQ YSLKINSLQP DDFGSYYcQH FWSTPRTFGG DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.339 176.300 0.065 0.000 2.045 1 D CA 0.000 54.040 54.000 0.067 0.000 0.868 1 D CB 0.000 40.836 40.800 0.059 0.000 0.688 2 I N 1.373 121.990 120.570 0.079 0.000 2.342 2 I HA 0.388 4.559 4.170 0.002 0.000 0.291 2 I C 0.527 176.689 176.117 0.075 0.000 1.010 2 I CA -0.885 60.427 61.300 0.020 0.000 1.308 2 I CB 1.023 38.918 38.000 -0.174 0.000 1.400 2 I HN 0.209 nan 8.210 nan 0.000 0.488 3 V N 6.144 126.090 119.914 0.052 0.000 2.881 3 V HA 0.641 4.762 4.120 0.002 0.000 0.316 3 V C -0.597 175.539 176.094 0.069 0.000 1.070 3 V CA -0.780 61.565 62.300 0.076 0.000 0.976 3 V CB 2.076 33.938 31.823 0.065 0.000 1.038 3 V HN 0.550 nan 8.190 nan 0.000 0.446 4 L N 2.540 123.815 121.223 0.087 0.000 2.322 4 L HA 0.676 5.018 4.340 0.002 0.000 0.281 4 L C -0.127 176.795 176.870 0.087 0.000 1.014 4 L CA -0.307 54.579 54.840 0.077 0.000 0.815 4 L CB 2.127 44.228 42.059 0.070 0.000 1.247 4 L HN 0.777 nan 8.230 nan 0.000 0.421 5 T N 2.077 116.681 114.554 0.083 0.000 2.812 5 T HA 0.391 4.742 4.350 0.002 0.000 0.282 5 T C -0.539 174.225 174.700 0.108 0.000 0.990 5 T CA -0.607 61.547 62.100 0.090 0.000 0.960 5 T CB 1.811 70.722 68.868 0.073 0.000 0.948 5 T HN 0.469 nan 8.240 nan 0.000 0.438 6 Q N 1.486 121.358 119.800 0.120 0.000 2.274 6 Q HA 0.699 5.040 4.340 0.002 0.000 0.260 6 Q C -0.661 175.414 176.000 0.124 0.000 0.974 6 Q CA -0.713 55.180 55.803 0.150 0.000 0.876 6 Q CB 2.071 30.911 28.738 0.171 0.000 1.297 6 Q HN 0.635 nan 8.270 nan 0.000 0.446 7 S N 2.313 118.094 115.700 0.135 0.000 2.546 7 S HA 0.629 5.100 4.470 0.002 0.000 0.272 7 S C -2.720 171.929 174.600 0.082 0.000 1.140 7 S CA -1.365 56.891 58.200 0.093 0.000 0.920 7 S CB 1.526 64.773 63.200 0.078 0.000 1.083 7 S HN 0.344 nan 8.310 nan 0.000 0.476 8 P HA 0.360 nan 4.420 nan 0.000 0.277 8 P C 0.401 177.738 177.300 0.062 0.000 1.271 8 P CA -0.378 62.753 63.100 0.053 0.000 0.795 8 P CB 0.703 32.426 31.700 0.038 0.000 1.101 9 A N 0.509 123.363 122.820 0.057 0.000 2.016 9 A HA 0.097 4.418 4.320 0.002 0.000 0.217 9 A C 0.860 178.478 177.584 0.056 0.000 1.162 9 A CA 1.285 53.357 52.037 0.058 0.000 0.662 9 A CB -0.747 18.286 19.000 0.054 0.000 0.812 9 A HN 0.689 nan 8.150 nan 0.000 0.450 10 S N -1.844 113.888 115.700 0.054 0.000 2.550 10 S HA 0.669 5.140 4.470 0.002 0.000 0.270 10 S C -1.305 173.328 174.600 0.055 0.000 1.145 10 S CA -0.700 57.536 58.200 0.060 0.000 0.852 10 S CB 1.614 64.848 63.200 0.057 0.000 1.119 10 S HN 0.789 nan 8.310 nan 0.000 0.465 11 L N 0.835 122.100 121.223 0.069 0.000 2.482 11 L HA 0.791 5.132 4.340 0.002 0.000 0.263 11 L C -0.997 175.928 176.870 0.091 0.000 0.957 11 L CA -0.067 54.811 54.840 0.062 0.000 0.836 11 L CB 2.191 44.277 42.059 0.045 0.000 1.324 11 L HN 0.842 nan 8.230 nan 0.000 0.406 12 S N 2.706 118.451 115.700 0.074 0.000 2.489 12 S HA 0.994 5.465 4.470 0.002 0.000 0.291 12 S C -0.576 174.088 174.600 0.106 0.000 1.151 12 S CA 0.024 58.274 58.200 0.082 0.000 1.082 12 S CB 1.421 64.643 63.200 0.038 0.000 1.019 12 S HN 1.010 nan 8.310 nan 0.000 0.492 13 A N 2.290 125.218 122.820 0.180 0.000 2.610 13 A HA 0.797 5.118 4.320 0.002 0.000 0.291 13 A C -0.735 176.996 177.584 0.245 0.000 1.086 13 A CA -0.739 51.413 52.037 0.192 0.000 0.677 13 A CB 1.251 20.361 19.000 0.184 0.000 1.278 13 A HN 0.624 nan 8.150 nan 0.000 0.414 14 S N -0.449 115.355 115.700 0.173 0.000 2.690 14 S HA 0.592 5.063 4.470 0.002 0.000 0.291 14 S C 0.105 174.841 174.600 0.226 0.000 1.138 14 S CA -0.627 57.669 58.200 0.159 0.000 1.013 14 S CB 1.540 64.780 63.200 0.067 0.000 1.053 14 S HN 0.799 nan 8.310 nan 0.000 0.539 15 V N 1.895 121.938 119.914 0.215 0.000 2.763 15 V HA 0.373 4.494 4.120 0.002 0.000 0.306 15 V C 1.546 177.684 176.094 0.073 0.000 1.059 15 V CA 1.584 63.993 62.300 0.181 0.000 1.138 15 V CB -0.005 31.913 31.823 0.158 0.000 0.940 15 V HN 1.299 nan 8.190 nan 0.000 0.489 16 G N 3.249 112.063 108.800 0.023 0.000 2.268 16 G HA2 -0.212 3.749 3.960 0.002 0.000 0.240 16 G HA3 -0.212 3.749 3.960 0.002 0.000 0.240 16 G C 0.142 175.024 174.900 -0.031 0.000 1.010 16 G CA 0.240 45.334 45.100 -0.011 0.000 0.618 16 G HN 0.677 nan 8.290 nan 0.000 0.516 17 E N 0.711 120.899 120.200 -0.020 0.000 2.371 17 E HA 0.490 4.841 4.350 0.002 0.000 0.257 17 E C -0.239 176.304 176.600 -0.096 0.000 1.134 17 E CA 0.263 56.638 56.400 -0.042 0.000 0.919 17 E CB 0.606 30.296 29.700 -0.017 0.000 1.025 17 E HN 0.120 nan 8.360 nan 0.000 0.438 18 T N 1.420 115.915 114.554 -0.098 0.000 2.771 18 T HA 0.412 4.763 4.350 0.002 0.000 0.281 18 T C -0.483 174.137 174.700 -0.134 0.000 0.982 18 T CA -0.681 61.338 62.100 -0.134 0.000 0.978 18 T CB 0.764 69.563 68.868 -0.115 0.000 0.930 18 T HN 0.335 nan 8.240 nan 0.000 0.447 19 V N 1.215 121.019 119.914 -0.183 0.000 3.040 19 V HA 0.941 5.062 4.120 0.002 0.000 0.312 19 V C -0.589 175.386 176.094 -0.197 0.000 1.115 19 V CA -0.763 61.436 62.300 -0.168 0.000 0.998 19 V CB 2.337 34.054 31.823 -0.178 0.000 1.042 19 V HN 0.751 nan 8.190 nan 0.000 0.433 20 T N 4.702 119.162 114.554 -0.158 0.000 2.881 20 T HA 0.708 5.059 4.350 0.002 0.000 0.290 20 T C -0.411 174.209 174.700 -0.134 0.000 1.000 20 T CA -0.226 61.778 62.100 -0.159 0.000 0.978 20 T CB 1.194 69.998 68.868 -0.106 0.000 0.997 20 T HN 1.080 nan 8.240 nan 0.000 0.443 21 I N -0.305 120.158 120.570 -0.177 0.000 2.646 21 I HA 0.805 4.976 4.170 0.002 0.000 0.299 21 I C -0.721 175.430 176.117 0.056 0.000 1.036 21 I CA -0.746 60.510 61.300 -0.074 0.000 1.074 21 I CB 2.396 40.326 38.000 -0.116 0.000 1.258 21 I HN 0.363 nan 8.210 nan 0.000 0.430 22 T N 4.218 118.879 114.554 0.179 0.000 2.888 22 T HA 0.412 4.763 4.350 0.002 0.000 0.284 22 T C -0.960 173.964 174.700 0.373 0.000 1.017 22 T CA -0.423 61.840 62.100 0.272 0.000 1.022 22 T CB 1.423 70.376 68.868 0.142 0.000 1.013 22 T HN 0.772 nan 8.240 nan 0.000 0.465 23 c N 2.974 121.810 118.600 0.393 0.000 2.346 23 c HA 0.863 5.434 4.570 0.002 0.000 0.326 23 c C 0.198 174.419 174.090 0.220 0.000 1.224 23 c CA -0.371 56.100 56.329 0.236 0.000 1.408 23 c CB -0.897 41.615 42.510 0.005 0.000 2.089 23 c HN 1.135 nan 8.230 nan 0.000 0.456 24 R N 3.437 124.026 120.500 0.148 0.000 2.562 24 R HA 0.931 5.272 4.340 0.002 0.000 0.298 24 R C -0.236 176.122 176.300 0.096 0.000 0.961 24 R CA 0.186 56.362 56.100 0.127 0.000 0.881 24 R CB 1.212 31.561 30.300 0.082 0.000 1.159 24 R HN 1.695 nan 8.270 nan 0.000 0.450 25 A N 0.728 123.603 122.820 0.091 0.000 2.306 25 A HA 0.561 4.882 4.320 0.002 0.000 0.330 25 A C 1.123 178.713 177.584 0.011 0.000 1.146 25 A CA 0.123 52.182 52.037 0.036 0.000 0.827 25 A CB 1.247 20.253 19.000 0.011 0.000 1.178 25 A HN 1.633 nan 8.150 nan 0.000 0.490 26 S N 0.582 116.281 115.700 -0.001 0.000 2.593 26 S HA 0.440 4.911 4.470 0.002 0.000 0.217 26 S C 0.682 175.270 174.600 -0.020 0.000 0.966 26 S CA 0.388 58.587 58.200 -0.001 0.000 0.914 26 S CB -0.394 62.813 63.200 0.012 0.000 0.776 26 S HN 1.796 nan 8.310 nan 0.000 0.523 27 G N 0.706 109.476 108.800 -0.049 0.000 2.646 27 G HA2 0.402 4.363 3.960 0.002 0.000 0.291 27 G HA3 0.402 4.363 3.960 0.002 0.000 0.291 27 G C -1.727 173.082 174.900 -0.151 0.000 1.445 27 G CA -0.986 44.071 45.100 -0.072 0.000 0.814 27 G HN 0.081 nan 8.290 nan 0.000 0.495 28 N N 0.226 118.783 118.700 -0.238 0.000 2.452 28 N HA 0.090 4.831 4.740 0.002 0.000 0.266 28 N C 1.347 176.459 175.510 -0.664 0.000 1.209 28 N CA -0.296 52.476 53.050 -0.464 0.000 0.929 28 N CB 0.640 38.744 38.487 -0.637 0.000 1.063 28 N HN 0.551 nan 8.380 nan 0.000 0.472 29 I N 0.079 120.370 120.570 -0.466 0.000 4.018 29 I HA 0.260 4.431 4.170 0.002 0.000 0.337 29 I C -0.429 175.614 176.117 -0.122 0.000 1.327 29 I CA -0.384 60.738 61.300 -0.297 0.000 1.100 29 I CB -0.516 37.411 38.000 -0.122 0.000 1.025 29 I HN 0.446 nan 8.210 nan 0.000 0.396 30 H N 1.884 120.812 119.070 -0.238 0.000 2.626 30 H HA -0.218 4.339 4.556 0.001 0.000 0.317 30 H C 0.531 175.810 175.328 -0.081 0.000 1.140 30 H CA 0.857 56.819 56.048 -0.144 0.000 1.134 30 H CB -2.255 27.350 29.762 -0.261 0.000 1.486 30 H HN 0.753 nan 8.280 nan 0.000 0.417 31 N N -3.510 115.201 118.700 0.017 0.000 2.863 31 N HA -0.252 4.489 4.740 0.002 0.000 0.245 31 N C -0.830 174.436 175.510 -0.405 0.000 1.001 31 N CA 1.126 54.033 53.050 -0.239 0.000 0.901 31 N CB -0.925 37.181 38.487 -0.635 0.000 1.124 31 N HN 0.561 nan 8.380 nan 0.000 0.582 32 Y N 0.987 121.341 120.300 0.090 0.000 2.636 32 Y HA 0.352 4.903 4.550 0.002 0.000 0.334 32 Y C 0.291 176.288 175.900 0.162 0.000 1.286 32 Y CA 0.000 58.275 58.100 0.292 0.000 1.688 32 Y CB 0.336 39.101 38.460 0.508 0.000 1.662 32 Y HN 0.123 nan 8.280 nan 0.000 0.465 33 L N 1.997 123.254 121.223 0.057 0.000 2.410 33 L HA 0.856 5.197 4.340 0.002 0.000 0.270 33 L C -0.978 175.884 176.870 -0.014 0.000 0.983 33 L CA -0.565 54.206 54.840 -0.114 0.000 0.822 33 L CB 1.638 43.304 42.059 -0.654 0.000 1.285 33 L HN 0.372 nan 8.230 nan 0.000 0.409 34 A N 4.142 126.983 122.820 0.035 0.000 2.356 34 A HA 0.788 5.109 4.320 0.002 0.000 0.323 34 A C -2.018 175.449 177.584 -0.195 0.000 1.119 34 A CA -0.496 51.559 52.037 0.029 0.000 0.790 34 A CB 1.044 20.172 19.000 0.213 0.000 1.273 34 A HN 0.742 nan 8.150 nan 0.000 0.452 35 W N 0.086 121.311 121.300 -0.126 0.000 2.632 35 W HA 0.668 5.330 4.660 0.003 0.000 0.328 35 W C -1.209 175.148 176.519 -0.270 0.000 1.044 35 W CA 0.086 57.415 57.345 -0.027 0.000 1.225 35 W CB 1.620 31.124 29.460 0.074 0.000 1.396 35 W HN 0.614 nan 8.180 nan 0.000 0.499 36 Y N 1.029 121.632 120.300 0.504 0.000 2.536 36 Y HA 0.393 4.944 4.550 0.002 0.000 0.347 36 Y C -0.109 175.925 175.900 0.222 0.000 1.000 36 Y CA -1.380 56.915 58.100 0.326 0.000 1.051 36 Y CB 2.171 40.812 38.460 0.302 0.000 1.259 36 Y HN 0.299 nan 8.280 nan 0.000 0.468 37 Q N 2.325 122.229 119.800 0.173 0.000 2.342 37 Q HA 0.435 4.776 4.340 0.002 0.000 0.267 37 Q C -1.586 174.391 176.000 -0.038 0.000 1.038 37 Q CA -0.886 54.788 55.803 -0.216 0.000 0.832 37 Q CB 2.096 30.635 28.738 -0.332 0.000 1.323 37 Q HN 0.806 nan 8.270 nan 0.000 0.448 38 Q N 3.275 123.028 119.800 -0.078 0.000 2.292 38 Q HA 0.363 4.704 4.340 0.002 0.000 0.270 38 Q C -1.436 174.563 176.000 -0.001 0.000 1.024 38 Q CA -0.605 55.215 55.803 0.029 0.000 0.768 38 Q CB 1.495 30.322 28.738 0.149 0.000 1.250 38 Q HN 0.540 nan 8.270 nan 0.000 0.447 39 K N 2.051 122.458 120.400 0.012 0.000 2.139 39 K HA 0.271 4.593 4.320 0.002 0.000 0.243 39 K C -0.421 176.200 176.600 0.035 0.000 0.983 39 K CA -1.029 55.276 56.287 0.030 0.000 0.890 39 K CB 0.892 33.416 32.500 0.039 0.000 1.090 39 K HN 0.468 nan 8.250 nan 0.000 0.445 40 Q N 0.525 120.351 119.800 0.042 0.000 2.269 40 Q HA 0.036 4.378 4.340 0.002 0.000 0.300 40 Q C 0.620 176.634 176.000 0.023 0.000 1.070 40 Q CA 1.845 57.668 55.803 0.034 0.000 0.957 40 Q CB -0.286 28.473 28.738 0.036 0.000 1.131 40 Q HN 0.847 nan 8.270 nan 0.000 0.377 41 G N 3.102 111.911 108.800 0.015 0.000 2.225 41 G HA2 -0.246 3.715 3.960 0.002 0.000 0.267 41 G HA3 -0.246 3.715 3.960 0.002 0.000 0.267 41 G C -0.415 174.486 174.900 0.002 0.000 1.024 41 G CA 0.506 45.609 45.100 0.006 0.000 0.784 41 G HN 0.481 nan 8.290 nan 0.000 0.507 42 K N -0.220 120.181 120.400 0.002 0.000 2.480 42 K HA 0.662 4.983 4.320 0.002 0.000 0.258 42 K C 0.416 177.008 176.600 -0.014 0.000 0.990 42 K CA -0.101 56.185 56.287 -0.001 0.000 0.857 42 K CB 1.732 34.238 32.500 0.010 0.000 1.384 42 K HN 0.507 nan 8.250 nan 0.000 0.446 43 S N 0.538 116.226 115.700 -0.019 0.000 2.617 43 S HA 0.473 4.944 4.470 0.002 0.000 0.269 43 S C -2.404 172.185 174.600 -0.019 0.000 1.292 43 S CA -1.017 57.158 58.200 -0.042 0.000 1.010 43 S CB 0.375 63.548 63.200 -0.045 0.000 0.944 43 S HN 0.229 nan 8.310 nan 0.000 0.536 44 P HA 0.178 nan 4.420 nan 0.000 0.269 44 P C -0.951 176.417 177.300 0.113 0.000 1.215 44 P CA -0.216 62.896 63.100 0.021 0.000 0.780 44 P CB 0.175 31.805 31.700 -0.117 0.000 0.898 45 Q N 1.308 121.230 119.800 0.203 0.000 2.337 45 Q HA 0.512 4.853 4.340 0.002 0.000 0.270 45 Q C -1.079 175.095 176.000 0.291 0.000 1.043 45 Q CA -1.302 54.621 55.803 0.200 0.000 0.794 45 Q CB 1.418 30.208 28.738 0.088 0.000 1.281 45 Q HN 0.187 nan 8.270 nan 0.000 0.446 46 L N 3.489 124.876 121.223 0.274 0.000 2.513 46 L HA 0.052 4.393 4.340 0.002 0.000 0.272 46 L C -0.325 176.545 176.870 -0.000 0.000 1.187 46 L CA 0.589 55.477 54.840 0.081 0.000 0.895 46 L CB 0.232 42.351 42.059 0.100 0.000 1.147 46 L HN 0.935 nan 8.230 nan 0.000 0.483 47 L N 4.749 125.937 121.223 -0.059 0.000 2.435 47 L HA 0.320 4.661 4.340 0.002 0.000 0.195 47 L C -0.219 176.655 176.870 0.005 0.000 1.072 47 L CA 0.013 54.805 54.840 -0.080 0.000 0.833 47 L CB 0.146 42.106 42.059 -0.165 0.000 1.081 47 L HN 0.394 nan 8.230 nan 0.000 0.485 48 V N -0.827 119.136 119.914 0.081 0.000 2.925 48 V HA 0.434 4.555 4.120 0.002 0.000 0.311 48 V C -1.399 174.813 176.094 0.197 0.000 1.104 48 V CA -0.794 61.581 62.300 0.125 0.000 0.954 48 V CB 1.903 33.847 31.823 0.202 0.000 1.022 48 V HN 0.233 nan 8.190 nan 0.000 0.427 49 Y N 0.934 121.271 120.300 0.061 0.000 2.615 49 Y HA 0.720 5.271 4.550 0.002 0.000 0.341 49 Y C -0.364 175.613 175.900 0.129 0.000 1.089 49 Y CA -2.311 55.820 58.100 0.051 0.000 1.049 49 Y CB 0.686 39.136 38.460 -0.016 0.000 1.296 49 Y HN 0.570 nan 8.280 nan 0.000 0.470 50 Y N 1.955 122.293 120.300 0.064 0.000 3.108 50 Y HA -0.324 4.227 4.550 0.002 0.000 0.208 50 Y C 1.020 176.905 175.900 -0.024 0.000 1.245 50 Y CA 1.688 59.781 58.100 -0.011 0.000 1.171 50 Y CB -1.698 36.745 38.460 -0.029 0.000 1.331 50 Y HN 1.077 nan 8.280 nan 0.000 0.534 51 T N -2.823 111.656 114.554 -0.125 0.000 12.209 51 T HA -0.383 3.968 4.350 0.002 0.000 0.417 51 T C 1.012 175.749 174.700 0.062 0.000 1.458 51 T CA 3.207 65.305 62.100 -0.003 0.000 2.409 51 T CB -1.378 67.453 68.868 -0.062 0.000 2.842 51 T HN 1.117 nan 8.240 nan 0.000 0.841 52 T N -1.395 113.143 114.554 -0.026 0.000 3.004 52 T HA 0.333 4.684 4.350 0.002 0.000 0.266 52 T C 0.431 175.078 174.700 -0.088 0.000 0.986 52 T CA 0.540 62.626 62.100 -0.024 0.000 0.902 52 T CB 0.486 69.342 68.868 -0.020 0.000 1.118 52 T HN 0.433 nan 8.240 nan 0.000 0.522 53 T N 3.841 118.267 114.554 -0.213 0.000 2.749 53 T HA 0.509 4.860 4.350 0.002 0.000 0.295 53 T C 0.098 174.579 174.700 -0.365 0.000 0.936 53 T CA -0.484 61.394 62.100 -0.370 0.000 1.060 53 T CB 0.631 69.051 68.868 -0.747 0.000 0.904 53 T HN 0.297 nan 8.240 nan 0.000 0.500 54 L N 2.813 123.945 121.223 -0.152 0.000 2.397 54 L HA 0.449 4.790 4.340 0.002 0.000 0.271 54 L C 1.095 177.995 176.870 0.051 0.000 1.148 54 L CA -0.797 54.020 54.840 -0.038 0.000 0.825 54 L CB 0.393 42.453 42.059 0.003 0.000 1.117 54 L HN 0.686 nan 8.230 nan 0.000 0.456 55 A N 1.888 124.790 122.820 0.136 0.000 2.346 55 A HA 0.397 4.718 4.320 0.002 0.000 0.252 55 A C 0.275 177.924 177.584 0.110 0.000 1.089 55 A CA 0.141 52.308 52.037 0.216 0.000 0.797 55 A CB 0.026 19.124 19.000 0.164 0.000 1.047 55 A HN 0.842 nan 8.150 nan 0.000 0.494 56 D N -0.761 119.700 120.400 0.100 0.000 2.488 56 D HA 0.469 5.110 4.640 0.002 0.000 0.238 56 D C 1.419 177.747 176.300 0.047 0.000 1.138 56 D CA 0.679 54.718 54.000 0.064 0.000 0.873 56 D CB -0.039 40.793 40.800 0.054 0.000 1.183 56 D HN 2.229 nan 8.370 nan 0.000 0.458 57 G N 0.094 108.919 108.800 0.042 0.000 2.179 57 G HA2 -0.146 3.815 3.960 0.002 0.000 0.260 57 G HA3 -0.146 3.815 3.960 0.002 0.000 0.260 57 G C 0.617 175.539 174.900 0.036 0.000 0.977 57 G CA 0.378 45.501 45.100 0.038 0.000 0.641 57 G HN 1.373 nan 8.290 nan 0.000 0.533 58 V N 3.329 123.259 119.914 0.027 0.000 2.530 58 V HA 0.423 4.544 4.120 0.002 0.000 0.282 58 V C -0.982 175.163 176.094 0.086 0.000 1.048 58 V CA -1.184 61.119 62.300 0.005 0.000 0.997 58 V CB 1.194 32.973 31.823 -0.074 0.000 0.987 58 V HN 0.260 nan 8.190 nan 0.000 0.477 59 P HA 0.062 nan 4.420 nan 0.000 0.266 59 P C 0.712 178.148 177.300 0.227 0.000 1.195 59 P CA -0.016 63.204 63.100 0.199 0.000 0.768 59 P CB 0.592 32.435 31.700 0.239 0.000 0.838 60 S N 2.319 118.091 115.700 0.120 0.000 2.603 60 S HA -0.132 4.339 4.470 0.002 0.000 0.229 60 S C 1.456 176.083 174.600 0.045 0.000 0.972 60 S CA 0.107 58.356 58.200 0.081 0.000 0.935 60 S CB -0.696 62.526 63.200 0.037 0.000 0.769 60 S HN 0.610 nan 8.310 nan 0.000 0.536 61 R N -0.217 120.293 120.500 0.016 0.000 2.285 61 R HA 0.146 4.487 4.340 0.002 0.000 0.213 61 R C -0.526 175.617 176.300 -0.261 0.000 1.068 61 R CA 0.320 56.334 56.100 -0.145 0.000 1.004 61 R CB -0.463 29.695 30.300 -0.237 0.000 0.873 61 R HN 0.394 nan 8.270 nan 0.000 0.467 62 F N 1.787 121.690 119.950 -0.077 0.000 2.408 62 F HA 0.330 4.858 4.527 0.002 0.000 0.344 62 F C 0.162 175.896 175.800 -0.111 0.000 1.112 62 F CA -0.337 57.596 58.000 -0.111 0.000 1.096 62 F CB 1.860 40.815 39.000 -0.075 0.000 1.129 62 F HN 0.064 nan 8.300 nan 0.000 0.486 63 S N 1.275 116.988 115.700 0.022 0.000 2.546 63 S HA 0.840 5.311 4.470 0.002 0.000 0.272 63 S C -0.666 173.898 174.600 -0.060 0.000 1.140 63 S CA -0.932 57.261 58.200 -0.011 0.000 0.920 63 S CB 1.461 64.643 63.200 -0.031 0.000 1.083 63 S HN 0.903 nan 8.310 nan 0.000 0.476 64 G N 0.749 109.537 108.800 -0.020 0.000 2.454 64 G HA2 0.779 4.740 3.960 0.002 0.000 0.329 64 G HA3 0.779 4.740 3.960 0.002 0.000 0.329 64 G C -0.537 174.396 174.900 0.056 0.000 1.177 64 G CA -0.540 44.569 45.100 0.016 0.000 0.951 64 G HN 1.576 nan 8.290 nan 0.000 0.485 65 S N -1.156 114.607 115.700 0.105 0.000 2.625 65 S HA 0.960 5.431 4.470 0.002 0.000 0.271 65 S C -0.204 174.447 174.600 0.084 0.000 1.161 65 S CA -0.045 58.190 58.200 0.059 0.000 0.820 65 S CB 1.773 64.972 63.200 -0.003 0.000 1.137 65 S HN 2.514 nan 8.310 nan 0.000 0.470 66 G N -0.085 108.681 108.800 -0.057 0.000 2.351 66 G HA2 0.515 4.476 3.960 0.002 0.000 0.353 66 G HA3 0.515 4.476 3.960 0.002 0.000 0.353 66 G C -0.822 173.824 174.900 -0.423 0.000 1.358 66 G CA 0.039 44.938 45.100 -0.335 0.000 0.995 66 G HN 2.294 nan 8.290 nan 0.000 0.611 67 S N -1.534 113.713 115.700 -0.754 0.000 2.611 67 S HA 0.905 5.376 4.470 0.002 0.000 0.270 67 S C 1.013 175.313 174.600 -0.501 0.000 1.131 67 S CA 0.628 58.563 58.200 -0.442 0.000 0.826 67 S CB 1.119 64.189 63.200 -0.217 0.000 1.095 67 S HN 2.989 nan 8.310 nan 0.000 0.461 68 G N 1.626 110.279 108.800 -0.246 0.000 2.620 68 G HA2 -0.345 3.616 3.960 0.002 0.000 0.315 68 G HA3 -0.345 3.616 3.960 0.002 0.000 0.315 68 G C 0.816 175.646 174.900 -0.117 0.000 1.179 68 G CA 1.791 46.756 45.100 -0.225 0.000 0.971 68 G HN 2.329 nan 8.290 nan 0.000 0.544 69 T N -2.363 112.114 114.554 -0.128 0.000 3.085 69 T HA 0.574 4.925 4.350 0.002 0.000 0.264 69 T C 0.423 175.124 174.700 0.001 0.000 1.019 69 T CA 1.219 63.324 62.100 0.008 0.000 0.910 69 T CB 0.907 69.751 68.868 -0.039 0.000 1.059 69 T HN 0.705 nan 8.240 nan 0.000 0.542 70 Q N 0.636 120.262 119.800 -0.290 0.000 2.290 70 Q HA 0.595 4.936 4.340 0.002 0.000 0.269 70 Q C -2.075 173.577 176.000 -0.580 0.000 1.016 70 Q CA -0.693 54.963 55.803 -0.245 0.000 0.754 70 Q CB 1.093 29.715 28.738 -0.193 0.000 1.247 70 Q HN 0.490 nan 8.270 nan 0.000 0.451 71 Y N 0.499 120.843 120.300 0.073 0.000 2.545 71 Y HA 0.778 5.329 4.550 0.002 0.000 0.348 71 Y C -0.245 175.822 175.900 0.278 0.000 1.002 71 Y CA -0.814 57.380 58.100 0.157 0.000 1.039 71 Y CB 2.813 41.369 38.460 0.159 0.000 1.271 71 Y HN 0.541 nan 8.280 nan 0.000 0.467 72 S N 1.759 117.704 115.700 0.408 0.000 2.546 72 S HA 0.735 5.206 4.470 0.002 0.000 0.274 72 S C -2.301 172.313 174.600 0.024 0.000 1.121 72 S CA -0.528 57.819 58.200 0.244 0.000 0.887 72 S CB 1.204 64.451 63.200 0.078 0.000 1.094 72 S HN 0.572 nan 8.310 nan 0.000 0.474 73 L N 3.767 124.757 121.223 -0.389 0.000 2.349 73 L HA 0.666 5.007 4.340 0.002 0.000 0.278 73 L C -0.739 175.861 176.870 -0.449 0.000 0.996 73 L CA -0.165 54.225 54.840 -0.750 0.000 0.825 73 L CB 1.375 42.442 42.059 -1.653 0.000 1.243 73 L HN 0.703 nan 8.230 nan 0.000 0.412 74 K N 5.777 125.987 120.400 -0.317 0.000 2.274 74 K HA 0.654 4.975 4.320 0.002 0.000 0.262 74 K C -1.420 174.998 176.600 -0.304 0.000 0.961 74 K CA -0.519 55.612 56.287 -0.261 0.000 0.833 74 K CB 1.026 33.419 32.500 -0.178 0.000 1.102 74 K HN 0.681 nan 8.250 nan 0.000 0.436 75 I N 3.467 123.814 120.570 -0.372 0.000 2.382 75 I HA 0.199 4.370 4.170 0.002 0.000 0.285 75 I C -0.272 175.612 176.117 -0.388 0.000 1.007 75 I CA -0.739 60.242 61.300 -0.530 0.000 1.142 75 I CB 1.571 39.156 38.000 -0.693 0.000 1.289 75 I HN 0.606 nan 8.210 nan 0.000 0.453 76 N N 4.640 123.128 118.700 -0.354 0.000 2.442 76 N HA 0.103 4.844 4.740 0.002 0.000 0.265 76 N C 0.028 175.396 175.510 -0.238 0.000 1.138 76 N CA -0.123 52.783 53.050 -0.240 0.000 0.956 76 N CB 0.618 38.994 38.487 -0.184 0.000 1.067 76 N HN 0.786 nan 8.380 nan 0.000 0.474 77 S N 2.185 117.778 115.700 -0.178 0.000 3.371 77 S HA -0.216 4.255 4.470 0.002 0.000 0.353 77 S C 0.159 174.657 174.600 -0.170 0.000 0.849 77 S CA -0.041 58.075 58.200 -0.139 0.000 1.356 77 S CB -1.522 61.621 63.200 -0.096 0.000 1.217 77 S HN 0.524 nan 8.310 nan 0.000 0.559 78 L N 2.408 123.516 121.223 -0.192 0.000 2.559 78 L HA 0.062 4.403 4.340 0.002 0.000 0.282 78 L C 1.115 177.911 176.870 -0.123 0.000 1.232 78 L CA 0.443 55.134 54.840 -0.248 0.000 0.885 78 L CB 0.191 42.060 42.059 -0.316 0.000 1.131 78 L HN 0.639 nan 8.230 nan 0.000 0.498 79 Q N 4.295 124.021 119.800 -0.124 0.000 2.257 79 Q HA 0.287 4.628 4.340 0.002 0.000 0.262 79 Q C -1.631 174.420 176.000 0.085 0.000 0.997 79 Q CA -2.089 53.716 55.803 0.004 0.000 0.873 79 Q CB 1.291 30.036 28.738 0.012 0.000 1.312 79 Q HN 0.264 nan 8.270 nan 0.000 0.450 80 P HA -0.192 nan 4.420 nan 0.000 0.217 80 P C 0.407 177.893 177.300 0.310 0.000 1.148 80 P CA 1.455 64.759 63.100 0.341 0.000 0.828 80 P CB 0.248 32.064 31.700 0.193 0.000 0.783 81 D N -0.886 119.621 120.400 0.178 0.000 2.310 81 D HA -0.140 4.501 4.640 0.002 0.000 0.212 81 D C 0.880 177.275 176.300 0.158 0.000 0.965 81 D CA 0.842 54.934 54.000 0.153 0.000 0.879 81 D CB -0.751 40.121 40.800 0.121 0.000 0.921 81 D HN 0.201 nan 8.370 nan 0.000 0.510 82 D N -0.105 120.351 120.400 0.094 0.000 2.347 82 D HA 0.021 4.662 4.640 0.002 0.000 0.213 82 D C 0.382 176.697 176.300 0.025 0.000 0.985 82 D CA -0.001 54.047 54.000 0.080 0.000 0.879 82 D CB -0.207 40.521 40.800 -0.119 0.000 0.919 82 D HN 0.186 nan 8.370 nan 0.000 0.526 83 F N 0.803 120.855 119.950 0.171 0.000 2.459 83 F HA 0.434 4.962 4.527 0.002 0.000 0.346 83 F C 1.656 177.537 175.800 0.135 0.000 1.128 83 F CA 0.682 58.776 58.000 0.157 0.000 1.268 83 F CB 0.919 39.975 39.000 0.094 0.000 1.161 83 F HN -0.006 nan 8.300 nan 0.000 0.583 84 G N 0.545 109.525 108.800 0.300 0.000 2.339 84 G HA2 0.227 4.188 3.960 0.002 0.000 0.275 84 G HA3 0.227 4.188 3.960 0.002 0.000 0.275 84 G C -1.612 173.333 174.900 0.074 0.000 1.323 84 G CA -1.039 44.134 45.100 0.122 0.000 0.927 84 G HN 0.604 nan 8.290 nan 0.000 0.486 85 S N -0.645 115.015 115.700 -0.065 0.000 2.565 85 S HA 0.778 5.250 4.470 0.002 0.000 0.290 85 S C -1.407 172.974 174.600 -0.364 0.000 1.150 85 S CA -0.231 57.898 58.200 -0.118 0.000 1.058 85 S CB 1.139 64.288 63.200 -0.085 0.000 1.032 85 S HN 0.465 nan 8.310 nan 0.000 0.510 86 Y N 1.109 121.310 120.300 -0.165 0.000 2.376 86 Y HA 0.533 5.084 4.550 0.002 0.000 0.340 86 Y C -0.877 174.951 175.900 -0.120 0.000 0.965 86 Y CA -0.740 57.379 58.100 0.032 0.000 1.078 86 Y CB 1.168 39.719 38.460 0.152 0.000 1.193 86 Y HN 0.568 nan 8.280 nan 0.000 0.452 87 Y N 1.615 122.221 120.300 0.511 0.000 2.462 87 Y HA 0.580 5.131 4.550 0.002 0.000 0.346 87 Y C -0.036 176.107 175.900 0.405 0.000 0.976 87 Y CA -1.403 56.954 58.100 0.429 0.000 1.044 87 Y CB 1.513 40.175 38.460 0.337 0.000 1.230 87 Y HN 0.741 nan 8.280 nan 0.000 0.455 88 c N 1.603 120.333 118.600 0.217 0.000 2.397 88 c HA 0.853 5.424 4.570 0.002 0.000 0.343 88 c C -0.671 173.409 174.090 -0.017 0.000 1.188 88 c CA -0.678 55.450 56.329 -0.336 0.000 1.992 88 c CB 1.380 43.258 42.510 -1.053 0.000 2.358 88 c HN 0.895 nan 8.230 nan 0.000 0.518 89 Q N 1.112 120.833 119.800 -0.132 0.000 2.309 89 Q HA 0.409 4.750 4.340 0.002 0.000 0.273 89 Q C -1.372 174.461 176.000 -0.279 0.000 1.040 89 Q CA -0.181 55.420 55.803 -0.336 0.000 0.834 89 Q CB 2.008 30.423 28.738 -0.539 0.000 1.345 89 Q HN 1.095 nan 8.270 nan 0.000 0.414 90 H N 0.577 119.436 119.070 -0.352 0.000 2.544 90 H HA 0.543 5.100 4.556 0.001 0.000 0.342 90 H C -1.063 174.096 175.328 -0.282 0.000 1.185 90 H CA -0.494 55.463 56.048 -0.151 0.000 1.264 90 H CB 0.788 30.511 29.762 -0.065 0.000 1.607 90 H HN 0.519 nan 8.280 nan 0.000 0.550 91 F N 0.523 120.598 119.950 0.208 0.000 2.814 91 F HA 0.144 4.673 4.527 0.002 0.000 0.326 91 F C -0.572 175.317 175.800 0.148 0.000 1.159 91 F CA -0.668 57.388 58.000 0.093 0.000 1.234 91 F CB 0.508 39.576 39.000 0.113 0.000 1.016 91 F HN 0.576 nan 8.300 nan 0.000 0.510 92 W N 2.205 123.747 121.300 0.403 0.000 2.357 92 W HA 0.413 5.074 4.660 0.001 0.000 0.317 92 W C 0.739 177.325 176.519 0.111 0.000 1.101 92 W CA 0.277 57.710 57.345 0.147 0.000 1.380 92 W CB 0.804 30.354 29.460 0.149 0.000 1.266 92 W HN 0.257 nan 8.180 nan 0.000 0.419 93 S N 3.264 118.583 115.700 -0.635 0.000 3.525 93 S HA -0.269 4.203 4.470 0.002 0.000 0.629 93 S C -0.095 174.376 174.600 -0.214 0.000 2.621 93 S CA 1.755 59.635 58.200 -0.532 0.000 3.752 93 S CB -1.395 61.369 63.200 -0.727 0.000 0.260 93 S HN 1.064 nan 8.310 nan 0.000 1.214 94 T N 0.802 115.269 114.554 -0.146 0.000 2.868 94 T HA 0.758 5.109 4.350 0.002 0.000 0.306 94 T C -3.034 171.642 174.700 -0.040 0.000 1.224 94 T CA -0.666 61.379 62.100 -0.090 0.000 1.012 94 T CB 1.510 70.319 68.868 -0.099 0.000 1.221 94 T HN 0.850 nan 8.240 nan 0.000 0.499 95 P HA 0.531 nan 4.420 nan 0.000 0.274 95 P C -0.796 176.427 177.300 -0.128 0.000 1.246 95 P CA -0.654 62.402 63.100 -0.073 0.000 0.795 95 P CB 0.739 32.410 31.700 -0.048 0.000 1.006 96 R N 0.103 120.424 120.500 -0.298 0.000 2.528 96 R HA 0.648 4.989 4.340 0.002 0.000 0.271 96 R C 0.462 176.450 176.300 -0.520 0.000 1.056 96 R CA 0.007 55.710 56.100 -0.661 0.000 1.117 96 R CB 0.455 30.289 30.300 -0.778 0.000 1.085 96 R HN 0.694 nan 8.270 nan 0.000 0.530 97 T N -2.022 112.131 114.554 -0.669 0.000 2.883 97 T HA 0.657 5.008 4.350 0.002 0.000 0.301 97 T C -0.848 173.607 174.700 -0.408 0.000 1.158 97 T CA -0.770 61.154 62.100 -0.294 0.000 1.007 97 T CB 0.934 69.793 68.868 -0.015 0.000 1.186 97 T HN 0.195 nan 8.240 nan 0.000 0.499 98 F N 0.213 120.101 119.950 -0.104 0.000 2.507 98 F HA 0.717 5.245 4.527 0.002 0.000 0.327 98 F C 1.268 177.092 175.800 0.041 0.000 1.068 98 F CA -0.432 57.539 58.000 -0.048 0.000 0.965 98 F CB 1.745 40.693 39.000 -0.086 0.000 1.192 98 F HN 1.035 nan 8.300 nan 0.000 0.476 99 G N 0.076 109.044 108.800 0.280 0.000 2.616 99 G HA2 0.371 4.332 3.960 0.002 0.000 0.268 99 G HA3 0.371 4.332 3.960 0.002 0.000 0.268 99 G C 0.993 176.081 174.900 0.313 0.000 1.213 99 G CA -0.259 44.973 45.100 0.221 0.000 0.926 99 G HN 0.932 nan 8.290 nan 0.000 0.523 100 G N -1.221 107.716 108.800 0.228 0.000 2.559 100 G HA2 0.433 4.394 3.960 0.002 0.000 0.216 100 G HA3 0.433 4.394 3.960 0.002 0.000 0.216 100 G C 1.041 176.090 174.900 0.248 0.000 1.126 100 G CA 1.032 46.265 45.100 0.222 0.000 0.778 100 G HN 2.016 nan 8.290 nan 0.000 0.543 101 G N -2.123 106.767 108.800 0.150 0.000 2.692 101 G HA2 0.150 4.111 3.960 0.002 0.000 0.686 101 G HA3 0.150 4.111 3.960 0.002 0.000 0.686 101 G C -0.575 174.277 174.900 -0.080 0.000 1.243 101 G CA -0.356 44.578 45.100 -0.276 0.000 0.782 101 G HN 0.648 nan 8.290 nan 0.000 0.625 102 T N 1.450 115.942 114.554 -0.103 0.000 2.847 102 T HA 0.527 4.878 4.350 0.002 0.000 0.291 102 T C 0.181 174.917 174.700 0.059 0.000 0.998 102 T CA -0.544 61.581 62.100 0.043 0.000 0.967 102 T CB 1.546 70.485 68.868 0.119 0.000 0.954 102 T HN 0.734 nan 8.240 nan 0.000 0.441 103 K N 4.062 124.500 120.400 0.064 0.000 2.248 103 K HA 0.467 4.788 4.320 0.002 0.000 0.281 103 K C -0.770 175.921 176.600 0.152 0.000 1.054 103 K CA -0.655 55.691 56.287 0.099 0.000 0.903 103 K CB 0.577 33.124 32.500 0.078 0.000 1.077 103 K HN 0.486 nan 8.250 nan 0.000 0.474 104 L N 6.243 127.604 121.223 0.231 0.000 2.276 104 L HA 0.297 4.638 4.340 0.002 0.000 0.286 104 L C -0.623 176.507 176.870 0.434 0.000 1.024 104 L CA -0.312 54.702 54.840 0.290 0.000 0.826 104 L CB 0.859 43.086 42.059 0.280 0.000 1.211 104 L HN 0.835 nan 8.230 nan 0.000 0.422 105 E N 4.399 124.812 120.200 0.355 0.000 2.256 105 E HA 0.357 4.708 4.350 0.002 0.000 0.267 105 E C -0.621 175.975 176.600 -0.007 0.000 0.892 105 E CA -0.964 55.547 56.400 0.184 0.000 0.775 105 E CB 2.947 32.682 29.700 0.058 0.000 1.207 105 E HN 0.458 nan 8.360 nan 0.000 0.420 106 I N 2.185 122.418 120.570 -0.562 0.000 2.598 106 I HA 0.013 4.184 4.170 0.002 0.000 0.284 106 I C 0.534 176.479 176.117 -0.288 0.000 1.140 106 I CA 0.261 61.071 61.300 -0.818 0.000 1.420 106 I CB 0.362 37.703 38.000 -1.098 0.000 1.387 106 I HN 0.533 nan 8.210 nan 0.000 0.553 107 K N 0.000 120.303 120.400 -0.161 0.000 2.780 107 K HA 0.000 4.321 4.320 0.002 0.000 0.191 107 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 107 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543