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 1o7s_1_A DATA FIRST_RESID 24 DATA SEQUENCE KDYSLTMQSS VTVQEGMCVH VRcSFSYPVX XXTDSDPVHG YWFRAXXXXX DATA SEQUENCE XKAPVATNNP AWAVQEETRD RFHLLGDPQT KNcTLSIRDA RMSDAGRYFF DATA SEQUENCE RMEKGNIKWN YKYDQLSVNV T 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.593 176.600 -0.012 0.000 0.988 24 K CA 0.000 56.334 56.287 0.078 0.000 0.838 24 K CB 0.000 32.578 32.500 0.131 0.000 1.064 25 D N 0.700 121.012 120.400 -0.147 0.000 2.434 25 D HA 0.147 4.786 4.640 -0.003 0.000 0.232 25 D C -1.069 174.991 176.300 -0.401 0.000 1.166 25 D CA 0.232 54.083 54.000 -0.249 0.000 0.830 25 D CB -0.120 40.508 40.800 -0.286 0.000 0.960 25 D HN 0.124 nan 8.370 nan 0.000 0.497 26 Y N 0.808 120.942 120.300 -0.277 0.000 2.341 26 Y HA 0.466 5.015 4.550 -0.002 0.000 0.337 26 Y C 0.591 176.532 175.900 0.068 0.000 1.014 26 Y CA -0.870 57.056 58.100 -0.289 0.000 1.111 26 Y CB 1.492 39.163 38.460 -1.315 0.000 1.194 26 Y HN -0.130 nan 8.280 nan 0.000 0.462 27 S N 3.491 119.483 115.700 0.487 0.000 2.570 27 S HA 0.796 5.265 4.470 -0.003 0.000 0.270 27 S C -1.910 172.902 174.600 0.353 0.000 1.149 27 S CA -0.920 57.543 58.200 0.438 0.000 0.837 27 S CB 1.821 65.146 63.200 0.208 0.000 1.124 27 S HN 0.696 nan 8.310 nan 0.000 0.465 28 L N 1.140 122.513 121.223 0.251 0.000 2.436 28 L HA 0.745 5.084 4.340 -0.003 0.000 0.268 28 L C -1.346 175.596 176.870 0.120 0.000 0.974 28 L CA -0.098 54.773 54.840 0.053 0.000 0.826 28 L CB 2.337 44.349 42.059 -0.077 0.000 1.291 28 L HN 0.931 nan 8.230 nan 0.000 0.406 29 T N 6.273 120.876 114.554 0.081 0.000 2.791 29 T HA 0.652 5.000 4.350 -0.003 0.000 0.288 29 T C -0.659 174.092 174.700 0.085 0.000 0.999 29 T CA -0.268 61.883 62.100 0.085 0.000 0.952 29 T CB 0.878 69.779 68.868 0.056 0.000 0.938 29 T HN 0.652 nan 8.240 nan 0.000 0.444 30 M N 3.239 122.903 119.600 0.108 0.000 2.562 30 M HA 0.321 4.799 4.480 -0.003 0.000 0.281 30 M C -1.256 175.108 176.300 0.107 0.000 1.195 30 M CA -0.835 54.531 55.300 0.109 0.000 0.888 30 M CB 2.036 34.732 32.600 0.160 0.000 1.731 30 M HN 0.668 nan 8.290 nan 0.000 0.493 31 Q N 1.815 121.664 119.800 0.082 0.000 2.386 31 Q HA 0.177 4.516 4.340 -0.003 0.000 0.282 31 Q C -0.392 175.667 176.000 0.098 0.000 1.050 31 Q CA 0.472 56.319 55.803 0.074 0.000 0.918 31 Q CB 0.575 29.341 28.738 0.047 0.000 1.266 31 Q HN 0.765 nan 8.270 nan 0.000 0.423 32 S N 1.055 116.812 115.700 0.096 0.000 2.470 32 S HA 0.011 4.479 4.470 -0.003 0.000 0.225 32 S C 0.557 175.221 174.600 0.107 0.000 1.006 32 S CA 0.563 58.833 58.200 0.116 0.000 0.934 32 S CB 0.252 63.516 63.200 0.106 0.000 0.778 32 S HN 0.671 nan 8.310 nan 0.000 0.517 33 S N -0.097 115.649 115.700 0.077 0.000 2.569 33 S HA 0.710 5.179 4.470 -0.003 0.000 0.280 33 S C -1.481 173.141 174.600 0.036 0.000 1.111 33 S CA -0.587 57.652 58.200 0.065 0.000 0.887 33 S CB 2.020 65.255 63.200 0.059 0.000 1.095 33 S HN 0.036 nan 8.310 nan 0.000 0.476 34 V N 2.812 122.739 119.914 0.023 0.000 2.808 34 V HA 0.795 4.913 4.120 -0.003 0.000 0.308 34 V C -1.246 174.846 176.094 -0.003 0.000 1.099 34 V CA -0.065 62.230 62.300 -0.008 0.000 0.920 34 V CB 2.284 34.076 31.823 -0.051 0.000 1.014 34 V HN 0.996 nan 8.190 nan 0.000 0.425 35 T N 5.617 120.165 114.554 -0.010 0.000 2.879 35 T HA 0.727 5.075 4.350 -0.003 0.000 0.290 35 T C -0.766 173.923 174.700 -0.018 0.000 0.993 35 T CA -0.328 61.769 62.100 -0.004 0.000 0.975 35 T CB 1.446 70.318 68.868 0.007 0.000 0.981 35 T HN 1.177 nan 8.240 nan 0.000 0.439 36 V N 1.303 121.206 119.914 -0.018 0.000 3.130 36 V HA 0.680 4.799 4.120 -0.003 0.000 0.310 36 V C -0.971 175.115 176.094 -0.013 0.000 1.158 36 V CA -1.322 60.962 62.300 -0.027 0.000 1.029 36 V CB 1.927 33.720 31.823 -0.049 0.000 1.057 36 V HN 0.789 nan 8.190 nan 0.000 0.436 37 Q N 0.684 120.475 119.800 -0.015 0.000 2.260 37 Q HA 0.372 4.711 4.340 -0.003 0.000 0.242 37 Q C -0.130 175.867 176.000 -0.005 0.000 0.932 37 Q CA -0.422 55.377 55.803 -0.006 0.000 0.891 37 Q CB 1.573 30.306 28.738 -0.008 0.000 1.222 37 Q HN 0.866 nan 8.270 nan 0.000 0.453 38 E N 0.061 120.264 120.200 0.004 0.000 2.529 38 E HA -0.043 4.305 4.350 -0.003 0.000 0.259 38 E C 0.471 177.072 176.600 0.002 0.000 0.966 38 E CA 1.093 57.498 56.400 0.008 0.000 0.937 38 E CB -0.018 29.690 29.700 0.014 0.000 0.923 38 E HN 0.817 nan 8.360 nan 0.000 0.468 39 G N 3.516 112.317 108.800 0.002 0.000 2.217 39 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.246 39 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.246 39 G C 0.373 175.264 174.900 -0.015 0.000 0.990 39 G CA 0.305 45.403 45.100 -0.002 0.000 0.627 39 G HN 0.508 nan 8.290 nan 0.000 0.522 40 M N 0.655 120.240 119.600 -0.025 0.000 2.114 40 M HA 0.507 4.986 4.480 -0.003 0.000 0.293 40 M C 1.293 177.558 176.300 -0.059 0.000 1.201 40 M CA 0.143 55.418 55.300 -0.042 0.000 1.107 40 M CB 0.862 33.434 32.600 -0.048 0.000 1.405 40 M HN 0.712 nan 8.290 nan 0.000 0.486 41 C N -0.211 119.042 119.300 -0.078 0.000 2.667 41 C HA 0.990 5.448 4.460 -0.003 0.000 0.323 41 C C -0.501 174.410 174.990 -0.131 0.000 1.214 41 C CA -0.891 58.067 59.018 -0.099 0.000 1.721 41 C CB 1.423 29.110 27.740 -0.089 0.000 2.275 41 C HN 0.784 nan 8.230 nan 0.000 0.491 42 V N 0.711 120.543 119.914 -0.136 0.000 3.147 42 V HA 0.558 4.676 4.120 -0.003 0.000 0.299 42 V C -1.580 174.500 176.094 -0.023 0.000 1.302 42 V CA -0.203 62.016 62.300 -0.134 0.000 1.015 42 V CB 2.376 34.121 31.823 -0.129 0.000 1.086 42 V HN 1.110 nan 8.190 nan 0.000 0.437 43 H N 3.643 122.629 119.070 -0.140 0.000 2.505 43 H HA 0.655 5.210 4.556 -0.003 0.000 0.338 43 H C -0.979 174.268 175.328 -0.135 0.000 1.057 43 H CA -0.880 55.083 56.048 -0.141 0.000 1.202 43 H CB 2.150 31.856 29.762 -0.094 0.000 1.466 43 H HN 0.481 nan 8.280 nan 0.000 0.499 44 V N 3.350 123.226 119.914 -0.064 0.000 2.328 44 V HA 0.314 4.432 4.120 -0.003 0.000 0.278 44 V C 0.746 176.811 176.094 -0.049 0.000 1.021 44 V CA -0.707 61.544 62.300 -0.081 0.000 0.838 44 V CB 0.710 32.434 31.823 -0.165 0.000 0.999 44 V HN 0.871 nan 8.190 nan 0.000 0.447 45 R N 2.207 122.702 120.500 -0.009 0.000 2.570 45 R HA 0.484 4.822 4.340 -0.003 0.000 0.277 45 R C -0.186 176.130 176.300 0.026 0.000 1.039 45 R CA 0.378 56.481 56.100 0.006 0.000 1.065 45 R CB 0.319 30.626 30.300 0.011 0.000 0.964 45 R HN 0.944 nan 8.270 nan 0.000 0.428 46 c N 1.616 120.235 118.600 0.031 0.000 3.006 46 c HA 0.828 5.396 4.570 -0.003 0.000 0.359 46 c C -0.709 173.398 174.090 0.028 0.000 1.103 46 c CA 0.319 56.678 56.329 0.051 0.000 1.286 46 c CB 1.339 43.917 42.510 0.112 0.000 1.694 46 c HN 1.494 nan 8.230 nan 0.000 0.511 47 S N 3.566 119.287 115.700 0.035 0.000 2.564 47 S HA 0.964 5.432 4.470 -0.003 0.000 0.274 47 S C -0.993 173.656 174.600 0.082 0.000 1.124 47 S CA -0.559 57.660 58.200 0.031 0.000 0.869 47 S CB 1.762 64.943 63.200 -0.032 0.000 1.105 47 S HN 1.679 nan 8.310 nan 0.000 0.472 48 F N -0.963 118.905 119.950 -0.136 0.000 2.715 48 F HA 0.942 5.468 4.527 -0.001 0.000 0.318 48 F C -0.708 175.100 175.800 0.013 0.000 1.141 48 F CA -0.662 57.253 58.000 -0.143 0.000 0.950 48 F CB 1.162 39.953 39.000 -0.347 0.000 1.374 48 F HN 0.963 nan 8.300 nan 0.000 0.477 49 S N 0.057 115.819 115.700 0.104 0.000 2.579 49 S HA 0.872 5.340 4.470 -0.003 0.000 0.272 49 S C -1.813 172.904 174.600 0.195 0.000 1.141 49 S CA -0.708 57.462 58.200 -0.050 0.000 0.843 49 S CB 2.132 65.240 63.200 -0.153 0.000 1.122 49 S HN 1.539 nan 8.310 nan 0.000 0.468 50 Y N -2.936 117.295 120.300 -0.115 0.000 2.609 50 Y HA 0.777 5.325 4.550 -0.004 0.000 0.336 50 Y C -3.492 172.170 175.900 -0.397 0.000 1.129 50 Y CA -2.718 55.151 58.100 -0.386 0.000 1.040 50 Y CB -0.047 38.377 38.460 -0.059 0.000 1.310 50 Y HN 0.461 nan 8.280 nan 0.000 0.460 51 P HA 0.129 nan 4.420 nan 0.000 0.264 51 P C -0.476 176.742 177.300 -0.137 0.000 1.236 51 P CA 0.197 63.110 63.100 -0.312 0.000 0.811 51 P CB 0.822 32.355 31.700 -0.277 0.000 0.840 57 D N 1.083 121.508 120.400 0.042 0.000 3.595 57 D HA 0.501 5.139 4.640 -0.003 0.000 0.253 57 D C 1.026 177.360 176.300 0.055 0.000 1.395 57 D CA 0.107 54.138 54.000 0.052 0.000 0.820 57 D CB -0.308 40.533 40.800 0.067 0.000 1.431 57 D HN 0.534 nan 8.370 nan 0.000 0.690 58 S N 0.666 116.391 115.700 0.041 0.000 2.191 58 S HA 0.165 4.633 4.470 -0.003 0.000 0.225 58 S C 0.790 175.410 174.600 0.033 0.000 1.389 58 S CA 1.357 59.578 58.200 0.036 0.000 2.444 58 S CB -0.620 62.596 63.200 0.026 0.000 0.434 58 S HN 1.983 nan 8.310 nan 0.000 0.350 59 D N -0.907 119.506 120.400 0.020 0.000 10.966 59 D HA -0.098 4.540 4.640 -0.003 0.000 0.353 59 D C -2.615 173.669 176.300 -0.027 0.000 3.066 59 D CA 0.413 54.416 54.000 0.006 0.000 2.617 59 D CB -1.745 39.066 40.800 0.018 0.000 1.123 59 D HN 0.532 nan 8.370 nan 0.000 0.918 60 P HA 0.073 nan 4.420 nan 0.000 0.264 60 P C -0.327 176.805 177.300 -0.280 0.000 1.183 60 P CA -0.319 62.669 63.100 -0.186 0.000 0.763 60 P CB 0.710 32.255 31.700 -0.259 0.000 0.807 61 V N 4.956 124.746 119.914 -0.207 0.000 2.439 61 V HA 0.228 4.346 4.120 -0.003 0.000 0.282 61 V C 0.404 176.356 176.094 -0.236 0.000 1.039 61 V CA -0.335 61.881 62.300 -0.140 0.000 0.913 61 V CB 0.214 32.069 31.823 0.052 0.000 0.983 61 V HN 0.585 nan 8.190 nan 0.000 0.460 62 H N 1.831 120.859 119.070 -0.070 0.000 2.492 62 H HA 0.698 5.253 4.556 -0.001 0.000 0.345 62 H C 0.397 175.449 175.328 -0.460 0.000 1.136 62 H CA -0.161 55.722 56.048 -0.275 0.000 1.202 62 H CB 1.920 31.494 29.762 -0.314 0.000 1.524 62 H HN 0.868 nan 8.280 nan 0.000 0.506 63 G N 1.554 110.064 108.800 -0.484 0.000 2.453 63 G HA2 0.495 4.453 3.960 -0.003 0.000 0.323 63 G HA3 0.495 4.453 3.960 -0.003 0.000 0.323 63 G C -1.809 172.482 174.900 -1.016 0.000 1.198 63 G CA -0.463 44.264 45.100 -0.621 0.000 0.959 63 G HN 0.470 nan 8.290 nan 0.000 0.482 64 Y N -0.836 118.982 120.300 -0.804 0.000 2.470 64 Y HA 0.492 5.041 4.550 -0.002 0.000 0.341 64 Y C -1.027 174.453 175.900 -0.700 0.000 1.021 64 Y CA -1.076 56.615 58.100 -0.681 0.000 1.025 64 Y CB 1.997 39.980 38.460 -0.795 0.000 1.266 64 Y HN 0.603 nan 8.280 nan 0.000 0.448 65 W N 3.360 124.485 121.300 -0.290 0.000 2.478 65 W HA 0.695 5.353 4.660 -0.004 0.000 0.318 65 W C -1.277 174.943 176.519 -0.498 0.000 1.062 65 W CA -0.487 56.752 57.345 -0.177 0.000 1.210 65 W CB 1.137 30.619 29.460 0.036 0.000 1.325 65 W HN 0.301 nan 8.180 nan 0.000 0.496 66 F N 2.083 121.976 119.950 -0.095 0.000 2.561 66 F HA 0.484 5.010 4.527 -0.003 0.000 0.321 66 F C 0.420 176.164 175.800 -0.093 0.000 1.065 66 F CA -1.414 56.435 58.000 -0.251 0.000 0.934 66 F CB 1.611 40.162 39.000 -0.750 0.000 1.215 66 F HN 0.096 nan 8.300 nan 0.000 0.471 67 R N 1.902 122.467 120.500 0.110 0.000 2.340 67 R HA 0.711 5.049 4.340 -0.003 0.000 0.300 67 R C -0.293 176.028 176.300 0.035 0.000 1.069 67 R CA -0.341 55.638 56.100 -0.202 0.000 0.984 67 R CB 0.882 31.010 30.300 -0.287 0.000 1.003 67 R HN 0.843 nan 8.270 nan 0.000 0.459 76 A N 3.387 126.342 122.820 0.226 0.000 2.340 76 A HA 0.551 4.869 4.320 -0.003 0.000 0.268 76 A C -2.338 175.363 177.584 0.195 0.000 1.100 76 A CA -1.049 51.143 52.037 0.259 0.000 0.803 76 A CB 0.040 19.123 19.000 0.137 0.000 1.043 76 A HN 0.280 nan 8.150 nan 0.000 0.488 77 P HA 0.093 nan 4.420 nan 0.000 0.272 77 P C 1.058 178.237 177.300 -0.203 0.000 1.223 77 P CA 0.081 62.841 63.100 -0.567 0.000 0.784 77 P CB 0.809 32.033 31.700 -0.793 0.000 0.923 78 V N -0.899 118.913 119.914 -0.172 0.000 2.871 78 V HA 0.305 4.424 4.120 -0.003 0.000 0.256 78 V C 0.757 176.814 176.094 -0.062 0.000 1.082 78 V CA 1.301 63.528 62.300 -0.122 0.000 1.105 78 V CB -1.150 30.566 31.823 -0.179 0.000 0.713 78 V HN 0.724 nan 8.190 nan 0.000 0.473 79 A N -1.300 121.514 122.820 -0.010 0.000 2.604 79 A HA 0.777 5.096 4.320 -0.003 0.000 0.295 79 A C -0.478 177.112 177.584 0.011 0.000 1.067 79 A CA 0.256 52.322 52.037 0.048 0.000 0.683 79 A CB 1.832 20.916 19.000 0.139 0.000 1.281 79 A HN 0.474 nan 8.150 nan 0.000 0.407 80 T N -0.038 114.509 114.554 -0.013 0.000 2.893 80 T HA 0.394 4.742 4.350 -0.003 0.000 0.337 80 T C -0.628 174.007 174.700 -0.108 0.000 1.587 80 T CA 0.089 62.089 62.100 -0.167 0.000 1.066 80 T CB 1.000 69.711 68.868 -0.260 0.000 1.414 80 T HN 1.168 nan 8.240 nan 0.000 0.488 81 N N 2.268 120.865 118.700 -0.172 0.000 2.270 81 N HA 0.084 4.823 4.740 -0.003 0.000 0.198 81 N C -0.110 175.370 175.510 -0.050 0.000 1.117 81 N CA -0.286 52.734 53.050 -0.049 0.000 0.845 81 N CB -0.044 38.449 38.487 0.010 0.000 0.980 81 N HN 0.391 nan 8.380 nan 0.000 0.486 82 N N 2.379 120.955 118.700 -0.206 0.000 2.462 82 N HA 0.226 4.964 4.740 -0.003 0.000 0.242 82 N C -1.731 173.772 175.510 -0.011 0.000 1.010 82 N CA -1.903 50.995 53.050 -0.252 0.000 0.939 82 N CB 1.502 39.626 38.487 -0.606 0.000 1.127 82 N HN 0.002 nan 8.380 nan 0.000 0.509 83 P HA -0.045 nan 4.420 nan 0.000 0.231 83 P C 0.489 177.858 177.300 0.115 0.000 1.158 83 P CA 0.516 63.665 63.100 0.081 0.000 0.763 83 P CB 0.283 32.023 31.700 0.067 0.000 0.805 84 A N -2.087 120.830 122.820 0.162 0.000 2.218 84 A HA 0.084 4.403 4.320 -0.003 0.000 0.209 84 A C 0.239 177.932 177.584 0.180 0.000 1.168 84 A CA -0.091 52.040 52.037 0.156 0.000 0.804 84 A CB -0.623 18.463 19.000 0.143 0.000 0.834 84 A HN 0.111 nan 8.150 nan 0.000 0.482 85 W N -0.527 120.777 121.300 0.006 0.000 2.529 85 W HA 0.652 5.310 4.660 -0.002 0.000 0.321 85 W C 0.276 176.806 176.519 0.018 0.000 1.047 85 W CA -0.812 56.550 57.345 0.028 0.000 1.216 85 W CB 1.168 30.683 29.460 0.091 0.000 1.357 85 W HN 0.207 nan 8.180 nan 0.000 0.489 86 A N 2.710 125.641 122.820 0.186 0.000 2.351 86 A HA 0.660 4.978 4.320 -0.003 0.000 0.257 86 A C -0.170 177.505 177.584 0.151 0.000 1.087 86 A CA -0.455 51.655 52.037 0.122 0.000 0.798 86 A CB 0.251 19.281 19.000 0.050 0.000 1.033 86 A HN 0.816 nan 8.150 nan 0.000 0.488 87 V N -0.434 119.533 119.914 0.089 0.000 2.975 87 V HA 0.486 4.605 4.120 -0.003 0.000 0.318 87 V C -0.042 176.064 176.094 0.020 0.000 1.077 87 V CA -1.184 61.147 62.300 0.052 0.000 1.000 87 V CB 1.247 33.080 31.823 0.017 0.000 1.066 87 V HN 0.830 nan 8.190 nan 0.000 0.452 88 Q N 1.481 121.276 119.800 -0.009 0.000 2.315 88 Q HA 0.085 4.423 4.340 -0.003 0.000 0.289 88 Q C 0.986 176.962 176.000 -0.040 0.000 1.044 88 Q CA 0.221 56.008 55.803 -0.025 0.000 0.920 88 Q CB 0.965 29.668 28.738 -0.057 0.000 1.214 88 Q HN 0.815 nan 8.270 nan 0.000 0.392 89 E N 2.484 122.668 120.200 -0.026 0.000 2.150 89 E HA -0.156 4.193 4.350 -0.003 0.000 0.193 89 E C 1.300 177.878 176.600 -0.037 0.000 0.985 89 E CA 0.856 57.242 56.400 -0.023 0.000 0.814 89 E CB 0.272 29.965 29.700 -0.011 0.000 0.752 89 E HN 0.602 nan 8.360 nan 0.000 0.466 90 E N 0.010 120.179 120.200 -0.053 0.000 2.153 90 E HA -0.107 4.241 4.350 -0.003 0.000 0.194 90 E C 1.644 178.188 176.600 -0.093 0.000 0.988 90 E CA 1.684 58.048 56.400 -0.061 0.000 0.811 90 E CB 0.067 29.730 29.700 -0.062 0.000 0.746 90 E HN 0.265 nan 8.360 nan 0.000 0.466 91 T N -2.030 112.424 114.554 -0.167 0.000 3.054 91 T HA 0.165 4.513 4.350 -0.003 0.000 0.255 91 T C 0.693 175.328 174.700 -0.108 0.000 1.035 91 T CA -0.535 61.421 62.100 -0.240 0.000 0.941 91 T CB 0.150 68.581 68.868 -0.729 0.000 1.026 91 T HN -0.099 nan 8.240 nan 0.000 0.533 92 R N 1.897 122.353 120.500 -0.073 0.000 2.583 92 R HA -0.000 4.338 4.340 -0.003 0.000 0.274 92 R C -0.092 176.197 176.300 -0.017 0.000 0.998 92 R CA 0.954 57.030 56.100 -0.041 0.000 1.081 92 R CB -0.182 30.110 30.300 -0.013 0.000 0.940 92 R HN 0.218 nan 8.270 nan 0.000 0.413 93 D N 2.038 122.422 120.400 -0.026 0.000 2.978 93 D HA -0.231 4.408 4.640 -0.003 0.000 0.205 93 D C 0.518 176.841 176.300 0.038 0.000 1.093 93 D CA 1.716 55.749 54.000 0.055 0.000 1.006 93 D CB -0.353 40.503 40.800 0.094 0.000 1.116 93 D HN 0.729 nan 8.370 nan 0.000 0.419 94 R N -1.319 119.147 120.500 -0.057 0.000 2.310 94 R HA 0.184 4.523 4.340 -0.003 0.000 0.199 94 R C 0.382 176.665 176.300 -0.029 0.000 0.891 94 R CA -0.002 56.121 56.100 0.038 0.000 1.060 94 R CB 0.583 30.967 30.300 0.140 0.000 1.188 94 R HN -0.064 nan 8.270 nan 0.000 0.607 95 F N 1.152 120.855 119.950 -0.411 0.000 2.404 95 F HA 0.358 4.884 4.527 -0.003 0.000 0.339 95 F C -0.053 175.375 175.800 -0.619 0.000 1.105 95 F CA -0.578 57.185 58.000 -0.394 0.000 1.087 95 F CB 1.175 39.999 39.000 -0.293 0.000 1.143 95 F HN -0.077 nan 8.300 nan 0.000 0.491 96 H N 2.096 121.162 119.070 -0.005 0.000 2.894 96 H HA 0.405 4.959 4.556 -0.002 0.000 0.367 96 H C -1.297 174.009 175.328 -0.036 0.000 1.144 96 H CA -1.019 55.025 56.048 -0.007 0.000 1.180 96 H CB 1.955 31.697 29.762 -0.034 0.000 1.758 96 H HN 0.452 nan 8.280 nan 0.000 0.541 97 L N 3.946 125.271 121.223 0.171 0.000 2.385 97 L HA 0.125 4.464 4.340 -0.003 0.000 0.285 97 L C 0.212 177.137 176.870 0.093 0.000 1.125 97 L CA -0.047 54.904 54.840 0.185 0.000 0.890 97 L CB -0.367 41.843 42.059 0.250 0.000 1.251 97 L HN 0.732 nan 8.230 nan 0.000 0.445 98 L N 4.263 125.488 121.223 0.004 0.000 2.131 98 L HA 0.404 4.742 4.340 -0.003 0.000 0.206 98 L C 1.311 178.157 176.870 -0.040 0.000 1.087 98 L CA 1.147 55.942 54.840 -0.075 0.000 0.767 98 L CB -0.726 41.182 42.059 -0.251 0.000 0.917 98 L HN 0.650 nan 8.230 nan 0.000 0.441 99 G N -0.393 108.405 108.800 -0.004 0.000 2.527 99 G HA2 0.195 4.153 3.960 -0.003 0.000 0.248 99 G HA3 0.195 4.153 3.960 -0.003 0.000 0.248 99 G C -1.159 173.779 174.900 0.064 0.000 1.231 99 G CA -0.241 44.872 45.100 0.022 0.000 0.838 99 G HN 0.240 nan 8.290 nan 0.000 0.570 100 D N 1.328 121.766 120.400 0.064 0.000 2.359 100 D HA 0.327 4.965 4.640 -0.003 0.000 0.230 100 D C -1.461 174.927 176.300 0.147 0.000 1.118 100 D CA -2.376 51.674 54.000 0.084 0.000 0.844 100 D CB 1.818 42.647 40.800 0.048 0.000 1.059 100 D HN -0.037 nan 8.370 nan 0.000 0.493 101 P HA -0.163 nan 4.420 nan 0.000 0.219 101 P C 1.090 178.566 177.300 0.292 0.000 1.146 101 P CA 0.879 64.237 63.100 0.429 0.000 0.808 101 P CB 0.315 32.242 31.700 0.378 0.000 0.779 102 Q N -0.073 119.816 119.800 0.148 0.000 2.291 102 Q HA -0.109 4.229 4.340 -0.003 0.000 0.206 102 Q C 1.293 177.326 176.000 0.055 0.000 0.976 102 Q CA 1.744 57.601 55.803 0.089 0.000 0.875 102 Q CB -1.015 27.750 28.738 0.046 0.000 0.927 102 Q HN 0.271 nan 8.270 nan 0.000 0.450 103 T N -3.429 111.145 114.554 0.034 0.000 3.215 103 T HA 0.294 4.642 4.350 -0.003 0.000 0.271 103 T C -0.238 174.398 174.700 -0.108 0.000 1.012 103 T CA -0.344 61.739 62.100 -0.028 0.000 0.899 103 T CB -0.027 68.829 68.868 -0.019 0.000 1.089 103 T HN 0.280 nan 8.240 nan 0.000 0.552 104 K N 0.529 120.815 120.400 -0.191 0.000 3.069 104 K HA -0.156 4.163 4.320 -0.003 0.000 0.267 104 K C -0.413 175.979 176.600 -0.347 0.000 1.082 104 K CA 0.356 56.224 56.287 -0.698 0.000 0.782 104 K CB -1.616 30.503 32.500 -0.634 0.000 1.230 104 K HN 0.507 nan 8.250 nan 0.000 0.488 105 N N 0.788 119.524 118.700 0.060 0.000 2.392 105 N HA 0.241 4.980 4.740 -0.003 0.000 0.283 105 N C 0.236 175.853 175.510 0.178 0.000 1.003 105 N CA -0.620 52.490 53.050 0.101 0.000 0.892 105 N CB 1.133 39.645 38.487 0.041 0.000 1.193 105 N HN 0.312 nan 8.380 nan 0.000 0.487 106 c N 0.348 118.952 118.600 0.007 0.000 2.994 106 c HA 0.351 4.919 4.570 -0.003 0.000 0.284 106 c C 0.714 174.832 174.090 0.047 0.000 1.404 106 c CA -0.661 55.464 56.329 -0.339 0.000 1.775 106 c CB -1.807 39.869 42.510 -1.390 0.000 2.458 106 c HN 0.521 nan 8.230 nan 0.000 0.593 107 T N 3.022 117.600 114.554 0.039 0.000 2.891 107 T HA 0.205 4.553 4.350 -0.003 0.000 0.296 107 T C -0.377 174.304 174.700 -0.032 0.000 1.025 107 T CA 1.034 63.137 62.100 0.005 0.000 1.149 107 T CB 0.254 69.093 68.868 -0.048 0.000 1.007 107 T HN 0.506 nan 8.240 nan 0.000 0.528 108 L N 3.690 124.806 121.223 -0.178 0.000 2.317 108 L HA 0.670 5.009 4.340 -0.003 0.000 0.281 108 L C -0.004 176.648 176.870 -0.363 0.000 1.024 108 L CA -0.125 54.480 54.840 -0.392 0.000 0.810 108 L CB 1.963 43.476 42.059 -0.911 0.000 1.240 108 L HN 0.588 nan 8.230 nan 0.000 0.427 109 S N 5.314 120.818 115.700 -0.327 0.000 2.503 109 S HA 0.795 5.263 4.470 -0.003 0.000 0.301 109 S C -0.780 173.612 174.600 -0.346 0.000 1.087 109 S CA -0.588 57.476 58.200 -0.227 0.000 1.042 109 S CB 0.750 63.834 63.200 -0.194 0.000 1.043 109 S HN 0.552 nan 8.310 nan 0.000 0.489 110 I N 4.243 124.604 120.570 -0.348 0.000 2.533 110 I HA 0.536 4.704 4.170 -0.003 0.000 0.290 110 I C -0.212 175.770 176.117 -0.224 0.000 1.056 110 I CA -0.733 60.238 61.300 -0.549 0.000 1.057 110 I CB 2.184 39.685 38.000 -0.832 0.000 1.240 110 I HN 0.777 nan 8.210 nan 0.000 0.423 111 R N 4.046 124.475 120.500 -0.118 0.000 2.854 111 R HA 0.523 4.862 4.340 -0.003 0.000 0.271 111 R C -0.920 175.375 176.300 -0.009 0.000 0.996 111 R CA -0.655 55.424 56.100 -0.035 0.000 0.961 111 R CB 1.306 31.623 30.300 0.029 0.000 1.182 111 R HN 0.535 nan 8.270 nan 0.000 0.479 112 D N 0.230 120.627 120.400 -0.005 0.000 2.697 112 D HA -0.201 4.437 4.640 -0.003 0.000 0.235 112 D C -0.345 175.968 176.300 0.023 0.000 1.167 112 D CA 1.393 55.400 54.000 0.011 0.000 0.656 112 D CB -0.911 39.905 40.800 0.027 0.000 1.025 112 D HN 0.821 nan 8.370 nan 0.000 0.419 113 A N 1.023 123.845 122.820 0.002 0.000 2.587 113 A HA 0.179 4.497 4.320 -0.003 0.000 0.235 113 A C 0.838 178.450 177.584 0.047 0.000 1.044 113 A CA 0.655 52.706 52.037 0.023 0.000 0.754 113 A CB 0.503 19.494 19.000 -0.015 0.000 0.968 113 A HN 0.335 nan 8.150 nan 0.000 0.509 114 R N 2.362 122.911 120.500 0.081 0.000 2.778 114 R HA 0.384 4.722 4.340 -0.003 0.000 0.277 114 R C 0.836 177.178 176.300 0.071 0.000 0.977 114 R CA -1.163 54.977 56.100 0.067 0.000 0.950 114 R CB 1.067 31.407 30.300 0.068 0.000 1.165 114 R HN 0.753 nan 8.270 nan 0.000 0.474 115 M N 0.768 120.399 119.600 0.053 0.000 2.144 115 M HA -0.175 4.304 4.480 -0.003 0.000 0.260 115 M C 1.917 178.255 176.300 0.064 0.000 1.067 115 M CA 2.031 57.362 55.300 0.052 0.000 1.095 115 M CB -1.124 31.498 32.600 0.037 0.000 1.365 115 M HN 0.699 nan 8.290 nan 0.000 0.406 116 S N -0.433 115.302 115.700 0.058 0.000 2.507 116 S HA -0.114 4.355 4.470 -0.003 0.000 0.235 116 S C 1.157 175.809 174.600 0.087 0.000 0.988 116 S CA 0.984 59.217 58.200 0.056 0.000 0.944 116 S CB -0.452 62.768 63.200 0.033 0.000 0.762 116 S HN 0.384 nan 8.310 nan 0.000 0.526 117 D N 2.287 122.768 120.400 0.136 0.000 2.317 117 D HA 0.261 4.899 4.640 -0.003 0.000 0.211 117 D C 0.923 177.407 176.300 0.307 0.000 0.966 117 D CA 0.643 54.791 54.000 0.247 0.000 0.876 117 D CB -0.362 40.647 40.800 0.348 0.000 0.927 117 D HN 0.602 nan 8.370 nan 0.000 0.519 118 A N 0.323 123.259 122.820 0.193 0.000 2.511 118 A HA 0.510 4.828 4.320 -0.003 0.000 0.242 118 A C 0.989 178.678 177.584 0.174 0.000 1.069 118 A CA 0.872 53.019 52.037 0.183 0.000 0.763 118 A CB 0.243 19.308 19.000 0.109 0.000 1.001 118 A HN 0.285 nan 8.150 nan 0.000 0.498 119 G N 1.398 110.318 108.800 0.201 0.000 2.356 119 G HA2 0.372 4.330 3.960 -0.003 0.000 0.288 119 G HA3 0.372 4.330 3.960 -0.003 0.000 0.288 119 G C -1.082 173.882 174.900 0.107 0.000 1.302 119 G CA -1.035 44.109 45.100 0.074 0.000 0.887 119 G HN 0.828 nan 8.290 nan 0.000 0.521 120 R N -0.754 119.717 120.500 -0.048 0.000 2.532 120 R HA 0.681 5.019 4.340 -0.003 0.000 0.295 120 R C -1.403 174.833 176.300 -0.106 0.000 0.968 120 R CA -0.552 55.593 56.100 0.075 0.000 0.916 120 R CB 1.562 31.922 30.300 0.100 0.000 1.124 120 R HN 0.504 nan 8.270 nan 0.000 0.463 121 Y N 1.788 122.272 120.300 0.306 0.000 2.512 121 Y HA 0.440 4.988 4.550 -0.003 0.000 0.348 121 Y C -0.494 175.790 175.900 0.638 0.000 0.990 121 Y CA -1.045 57.305 58.100 0.416 0.000 1.033 121 Y CB 1.639 40.307 38.460 0.347 0.000 1.259 121 Y HN 0.502 nan 8.280 nan 0.000 0.461 122 F N 0.603 120.938 119.950 0.643 0.000 2.613 122 F HA 0.769 5.295 4.527 -0.003 0.000 0.314 122 F C -1.823 174.095 175.800 0.197 0.000 1.075 122 F CA -1.840 56.418 58.000 0.430 0.000 0.945 122 F CB 1.280 40.407 39.000 0.213 0.000 1.310 122 F HN 0.321 nan 8.300 nan 0.000 0.467 123 F N 3.073 122.812 119.950 -0.352 0.000 2.425 123 F HA 0.698 5.223 4.527 -0.004 0.000 0.331 123 F C -0.415 175.351 175.800 -0.057 0.000 1.085 123 F CA -0.746 56.756 58.000 -0.829 0.000 1.028 123 F CB 1.290 39.470 39.000 -1.367 0.000 1.177 123 F HN 0.804 nan 8.300 nan 0.000 0.487 124 R N 6.864 126.819 120.500 -0.910 0.000 2.686 124 R HA 0.651 4.990 4.340 -0.003 0.000 0.283 124 R C -1.600 174.240 176.300 -0.767 0.000 0.978 124 R CA -0.906 54.956 56.100 -0.397 0.000 0.897 124 R CB 1.813 32.090 30.300 -0.037 0.000 1.192 124 R HN 0.923 nan 8.270 nan 0.000 0.457 125 M N 0.720 120.167 119.600 -0.254 0.000 2.662 125 M HA 0.603 5.081 4.480 -0.003 0.000 0.310 125 M C -1.376 174.944 176.300 0.033 0.000 1.204 125 M CA -0.464 54.731 55.300 -0.176 0.000 0.891 125 M CB 2.711 35.345 32.600 0.056 0.000 1.732 125 M HN 0.491 nan 8.290 nan 0.000 0.467 126 E N 1.079 121.314 120.200 0.058 0.000 2.304 126 E HA 0.461 4.810 4.350 -0.003 0.000 0.277 126 E C -1.780 174.846 176.600 0.044 0.000 0.898 126 E CA -0.862 55.602 56.400 0.108 0.000 0.764 126 E CB 2.724 32.568 29.700 0.239 0.000 1.216 126 E HN 0.655 nan 8.360 nan 0.000 0.419 127 K N 2.503 122.915 120.400 0.019 0.000 2.731 127 K HA 0.410 4.728 4.320 -0.003 0.000 0.257 127 K C 0.264 176.889 176.600 0.041 0.000 1.032 127 K CA 0.289 56.568 56.287 -0.012 0.000 0.983 127 K CB 0.943 33.391 32.500 -0.086 0.000 1.248 127 K HN 0.730 nan 8.250 nan 0.000 0.484 128 G N 2.783 111.618 108.800 0.058 0.000 2.622 128 G HA2 -0.524 3.435 3.960 -0.003 0.000 0.307 128 G HA3 -0.524 3.435 3.960 -0.003 0.000 0.307 128 G C 0.731 175.681 174.900 0.084 0.000 1.226 128 G CA 0.626 45.769 45.100 0.072 0.000 0.997 128 G HN 0.796 nan 8.290 nan 0.000 0.551 129 N N -0.062 118.688 118.700 0.083 0.000 2.467 129 N HA 0.496 5.234 4.740 -0.003 0.000 0.184 129 N C 1.229 176.803 175.510 0.108 0.000 1.106 129 N CA 1.280 54.383 53.050 0.088 0.000 0.892 129 N CB -0.226 38.310 38.487 0.081 0.000 0.969 129 N HN 0.825 nan 8.380 nan 0.000 0.454 130 I N 0.960 121.600 120.570 0.117 0.000 2.379 130 I HA 0.202 4.371 4.170 -0.003 0.000 0.290 130 I C 0.213 176.414 176.117 0.139 0.000 1.063 130 I CA -0.137 61.259 61.300 0.160 0.000 1.351 130 I CB 0.991 39.077 38.000 0.144 0.000 1.410 130 I HN 0.175 nan 8.210 nan 0.000 0.505 131 K N 7.761 128.259 120.400 0.163 0.000 2.464 131 K HA 0.408 4.727 4.320 -0.003 0.000 0.253 131 K C -2.178 174.502 176.600 0.133 0.000 0.933 131 K CA -0.623 55.731 56.287 0.111 0.000 0.801 131 K CB 2.861 35.390 32.500 0.049 0.000 1.271 131 K HN 0.717 nan 8.250 nan 0.000 0.430 132 W N 4.585 125.766 121.300 -0.199 0.000 4.020 132 W HA 0.261 4.920 4.660 -0.002 0.000 0.293 132 W C -1.850 174.452 176.519 -0.361 0.000 1.236 132 W CA -0.493 56.615 57.345 -0.395 0.000 1.265 132 W CB 1.367 30.433 29.460 -0.656 0.000 1.248 132 W HN 0.539 nan 8.180 nan 0.000 0.501 133 N N 4.519 122.775 118.700 -0.740 0.000 2.422 133 N HA 0.189 4.928 4.740 -0.003 0.000 0.266 133 N C -0.852 174.388 175.510 -0.450 0.000 1.007 133 N CA -0.121 52.700 53.050 -0.381 0.000 0.941 133 N CB 0.698 38.920 38.487 -0.441 0.000 1.115 133 N HN 0.237 nan 8.380 nan 0.000 0.492 134 Y N 1.114 121.528 120.300 0.189 0.000 2.735 134 Y HA 0.125 4.673 4.550 -0.003 0.000 0.354 134 Y C 1.694 177.655 175.900 0.102 0.000 1.288 134 Y CA -0.315 57.973 58.100 0.314 0.000 1.836 134 Y CB -0.410 38.307 38.460 0.427 0.000 1.920 134 Y HN 0.545 nan 8.280 nan 0.000 0.438 135 K N -0.230 120.050 120.400 -0.201 0.000 2.555 135 K HA -0.039 4.280 4.320 -0.003 0.000 0.193 135 K C 0.525 176.804 176.600 -0.534 0.000 1.032 135 K CA 1.027 56.995 56.287 -0.533 0.000 1.004 135 K CB -0.908 31.055 32.500 -0.895 0.000 0.804 135 K HN 0.750 nan 8.250 nan 0.000 0.496 136 Y N -0.062 120.314 120.300 0.127 0.000 2.467 136 Y HA 0.204 4.752 4.550 -0.003 0.000 0.250 136 Y C 0.261 176.277 175.900 0.195 0.000 1.155 136 Y CA -0.516 57.668 58.100 0.141 0.000 1.249 136 Y CB 1.019 39.568 38.460 0.147 0.000 1.146 136 Y HN 0.242 nan 8.280 nan 0.000 0.524 137 D N 0.772 121.367 120.400 0.325 0.000 2.739 137 D HA 0.121 4.760 4.640 -0.003 0.000 0.335 137 D C -0.448 176.051 176.300 0.330 0.000 1.216 137 D CA -0.010 54.181 54.000 0.318 0.000 0.808 137 D CB 0.493 41.498 40.800 0.342 0.000 1.121 137 D HN 0.334 nan 8.370 nan 0.000 0.499 138 Q N 0.507 120.484 119.800 0.294 0.000 2.368 138 Q HA 0.402 4.740 4.340 -0.003 0.000 0.237 138 Q C -0.339 175.863 176.000 0.336 0.000 0.987 138 Q CA -0.530 55.486 55.803 0.356 0.000 0.896 138 Q CB 1.936 30.839 28.738 0.276 0.000 1.241 138 Q HN 0.212 nan 8.270 nan 0.000 0.485 139 L N 0.684 122.150 121.223 0.406 0.000 2.296 139 L HA 0.356 4.694 4.340 -0.003 0.000 0.286 139 L C -0.731 176.314 176.870 0.292 0.000 1.023 139 L CA 0.102 55.120 54.840 0.295 0.000 0.812 139 L CB 1.883 44.073 42.059 0.219 0.000 1.223 139 L HN 0.482 nan 8.230 nan 0.000 0.421 140 S N 4.393 120.215 115.700 0.203 0.000 2.430 140 S HA 0.613 5.081 4.470 -0.003 0.000 0.289 140 S C -0.645 174.051 174.600 0.161 0.000 1.143 140 S CA -0.563 57.749 58.200 0.186 0.000 1.067 140 S CB 0.476 63.754 63.200 0.130 0.000 0.964 140 S HN 0.492 nan 8.310 nan 0.000 0.485 141 V N 7.032 127.074 119.914 0.214 0.000 2.394 141 V HA 0.463 4.581 4.120 -0.003 0.000 0.282 141 V C -0.139 176.032 176.094 0.129 0.000 1.031 141 V CA -0.875 61.513 62.300 0.147 0.000 0.881 141 V CB 1.422 33.357 31.823 0.186 0.000 0.982 141 V HN 0.827 nan 8.190 nan 0.000 0.451 142 N N 3.491 122.235 118.700 0.074 0.000 2.321 142 N HA 0.643 5.381 4.740 -0.003 0.000 0.299 142 N C -1.167 174.370 175.510 0.045 0.000 1.048 142 N CA -0.333 52.755 53.050 0.062 0.000 0.836 142 N CB 2.667 41.182 38.487 0.046 0.000 1.269 142 N HN 0.353 nan 8.380 nan 0.000 0.486 143 V N 1.020 120.963 119.914 0.049 0.000 2.588 143 V HA 0.560 4.679 4.120 -0.003 0.000 0.304 143 V C 0.375 176.487 176.094 0.030 0.000 1.042 143 V CA -0.603 61.718 62.300 0.036 0.000 0.877 143 V CB 1.684 33.537 31.823 0.050 0.000 0.996 143 V HN 0.889 nan 8.190 nan 0.000 0.425 144 T N 0.000 114.565 114.554 0.019 0.000 3.816 144 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 144 T CA 0.000 62.110 62.100 0.016 0.000 1.349 144 T CB 0.000 68.876 68.868 0.013 0.000 0.612 144 T HN 0.000 nan 8.240 nan 0.000 0.658