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 2g5r_1_A DATA FIRST_RESID 24 DATA SEQUENCE KDYSLTMQSS VTVQEGMCVH VRcSFSYPXX SQTDSDPVHG YWFRAGXXXX 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 0.000 176.499 176.600 -0.168 0.000 0.988 24 K CA 0.000 56.194 56.287 -0.155 0.000 0.838 24 K CB 0.000 32.423 32.500 -0.128 0.000 1.064 25 D N -0.613 119.622 120.400 -0.275 0.000 2.878 25 D HA 0.497 5.138 4.640 0.001 0.000 0.211 25 D C -1.884 174.217 176.300 -0.332 0.000 1.271 25 D CA -0.211 53.664 54.000 -0.208 0.000 0.845 25 D CB 1.018 41.754 40.800 -0.107 0.000 1.679 25 D HN 0.516 nan 8.370 nan 0.000 0.536 26 Y N 2.384 122.541 120.300 -0.239 0.000 2.385 26 Y HA 0.480 5.031 4.550 0.002 0.000 0.341 26 Y C 0.384 176.329 175.900 0.076 0.000 0.965 26 Y CA -0.273 57.664 58.100 -0.272 0.000 1.180 26 Y CB 1.564 39.261 38.460 -1.272 0.000 1.139 26 Y HN 0.384 nan 8.280 nan 0.000 0.502 27 S N 4.009 119.923 115.700 0.356 0.000 2.599 27 S HA 0.820 5.291 4.470 0.001 0.000 0.287 27 S C -1.523 173.220 174.600 0.238 0.000 1.105 27 S CA -0.942 57.459 58.200 0.336 0.000 0.899 27 S CB 2.099 65.394 63.200 0.158 0.000 1.100 27 S HN 0.629 nan 8.310 nan 0.000 0.482 28 L N 1.224 122.541 121.223 0.156 0.000 2.410 28 L HA 0.725 5.066 4.340 0.001 0.000 0.270 28 L C -1.258 175.660 176.870 0.080 0.000 0.983 28 L CA -0.123 54.703 54.840 -0.025 0.000 0.822 28 L CB 2.292 44.236 42.059 -0.191 0.000 1.285 28 L HN 0.910 nan 8.230 nan 0.000 0.409 29 T N 6.333 120.919 114.554 0.054 0.000 2.791 29 T HA 0.654 5.005 4.350 0.001 0.000 0.288 29 T C -0.716 174.028 174.700 0.074 0.000 0.999 29 T CA -0.291 61.849 62.100 0.067 0.000 0.952 29 T CB 0.907 69.798 68.868 0.038 0.000 0.938 29 T HN 0.657 nan 8.240 nan 0.000 0.444 30 M N 3.422 123.080 119.600 0.098 0.000 2.523 30 M HA 0.263 4.744 4.480 0.001 0.000 0.287 30 M C -1.235 175.129 176.300 0.106 0.000 1.160 30 M CA -0.781 54.584 55.300 0.108 0.000 0.902 30 M CB 1.983 34.684 32.600 0.168 0.000 1.752 30 M HN 0.706 nan 8.290 nan 0.000 0.504 31 Q N 2.096 121.945 119.800 0.081 0.000 2.369 31 Q HA 0.126 4.467 4.340 0.001 0.000 0.295 31 Q C 0.225 176.284 176.000 0.098 0.000 1.075 31 Q CA 0.795 56.642 55.803 0.073 0.000 0.941 31 Q CB 0.640 29.406 28.738 0.047 0.000 1.260 31 Q HN 0.827 nan 8.270 nan 0.000 0.417 32 S N 1.281 117.038 115.700 0.095 0.000 2.436 32 S HA 0.035 4.505 4.470 0.001 0.000 0.228 32 S C 0.720 175.384 174.600 0.107 0.000 1.014 32 S CA 0.364 58.633 58.200 0.114 0.000 0.950 32 S CB 0.313 63.574 63.200 0.103 0.000 0.784 32 S HN 0.593 nan 8.310 nan 0.000 0.504 33 S N -0.564 115.183 115.700 0.078 0.000 2.549 33 S HA 0.708 5.179 4.470 0.001 0.000 0.280 33 S C -1.502 173.121 174.600 0.037 0.000 1.109 33 S CA -0.558 57.681 58.200 0.065 0.000 0.905 33 S CB 2.043 65.279 63.200 0.059 0.000 1.081 33 S HN 0.380 nan 8.310 nan 0.000 0.477 34 V N 3.152 123.082 119.914 0.026 0.000 2.841 34 V HA 0.814 4.935 4.120 0.001 0.000 0.310 34 V C -1.166 174.928 176.094 0.000 0.000 1.090 34 V CA -0.080 62.217 62.300 -0.005 0.000 0.930 34 V CB 2.360 34.155 31.823 -0.046 0.000 1.014 34 V HN 0.979 nan 8.190 nan 0.000 0.425 35 T N 5.560 120.109 114.554 -0.007 0.000 2.881 35 T HA 0.678 5.029 4.350 0.001 0.000 0.291 35 T C -0.757 173.933 174.700 -0.016 0.000 0.990 35 T CA -0.345 61.754 62.100 -0.001 0.000 0.976 35 T CB 1.380 70.253 68.868 0.008 0.000 0.970 35 T HN 1.081 nan 8.240 nan 0.000 0.438 36 V N 1.435 121.339 119.914 -0.017 0.000 3.102 36 V HA 0.676 4.797 4.120 0.001 0.000 0.312 36 V C -0.757 175.330 176.094 -0.011 0.000 1.135 36 V CA -1.334 60.951 62.300 -0.025 0.000 1.022 36 V CB 1.874 33.669 31.823 -0.046 0.000 1.056 36 V HN 0.782 nan 8.190 nan 0.000 0.436 37 Q N 0.768 120.560 119.800 -0.013 0.000 2.299 37 Q HA 0.330 4.671 4.340 0.001 0.000 0.246 37 Q C -0.053 175.945 176.000 -0.004 0.000 0.935 37 Q CA -0.300 55.500 55.803 -0.005 0.000 0.887 37 Q CB 1.342 30.076 28.738 -0.007 0.000 1.223 37 Q HN 0.863 nan 8.270 nan 0.000 0.439 38 E N 0.169 120.372 120.200 0.005 0.000 2.608 38 E HA -0.074 4.277 4.350 0.001 0.000 0.259 38 E C 0.509 177.111 176.600 0.003 0.000 0.951 38 E CA 1.090 57.496 56.400 0.010 0.000 0.945 38 E CB -0.055 29.654 29.700 0.015 0.000 0.916 38 E HN 0.821 nan 8.360 nan 0.000 0.477 39 G N 3.565 112.367 108.800 0.004 0.000 2.234 39 G HA2 -0.296 3.665 3.960 0.001 0.000 0.235 39 G HA3 -0.296 3.665 3.960 0.001 0.000 0.235 39 G C 0.385 175.277 174.900 -0.014 0.000 0.997 39 G CA 0.243 45.343 45.100 -0.001 0.000 0.623 39 G HN 0.516 nan 8.290 nan 0.000 0.514 40 M N 0.841 120.427 119.600 -0.024 0.000 2.163 40 M HA 0.472 4.953 4.480 0.001 0.000 0.305 40 M C 1.349 177.614 176.300 -0.059 0.000 1.166 40 M CA 0.222 55.497 55.300 -0.042 0.000 1.132 40 M CB 0.758 33.330 32.600 -0.046 0.000 1.413 40 M HN 0.717 nan 8.290 nan 0.000 0.478 41 C N 0.161 119.413 119.300 -0.079 0.000 2.562 41 C HA 0.979 5.440 4.460 0.001 0.000 0.332 41 C C -0.478 174.429 174.990 -0.139 0.000 1.201 41 C CA -0.871 58.084 59.018 -0.105 0.000 1.803 41 C CB 1.431 29.110 27.740 -0.100 0.000 2.328 41 C HN 0.769 nan 8.230 nan 0.000 0.500 42 V N 0.977 120.801 119.914 -0.150 0.000 3.077 42 V HA 0.545 4.666 4.120 0.001 0.000 0.299 42 V C -1.466 174.602 176.094 -0.043 0.000 1.276 42 V CA -0.200 62.012 62.300 -0.146 0.000 0.993 42 V CB 2.311 34.054 31.823 -0.133 0.000 1.076 42 V HN 1.109 nan 8.190 nan 0.000 0.434 43 H N 3.849 122.837 119.070 -0.137 0.000 2.481 43 H HA 0.666 5.222 4.556 0.000 0.000 0.333 43 H C -0.942 174.308 175.328 -0.131 0.000 1.066 43 H CA -0.892 55.073 56.048 -0.138 0.000 1.209 43 H CB 2.154 31.860 29.762 -0.093 0.000 1.445 43 H HN 0.467 nan 8.280 nan 0.000 0.488 44 V N 5.336 125.220 119.914 -0.050 0.000 2.313 44 V HA 0.173 4.293 4.120 0.001 0.000 0.278 44 V C 0.306 176.374 176.094 -0.044 0.000 1.017 44 V CA -0.937 61.319 62.300 -0.073 0.000 0.823 44 V CB 0.834 32.562 31.823 -0.158 0.000 1.010 44 V HN 0.695 nan 8.190 nan 0.000 0.443 45 R N 2.250 122.746 120.500 -0.007 0.000 2.570 45 R HA 0.310 4.651 4.340 0.001 0.000 0.277 45 R C -0.234 176.082 176.300 0.027 0.000 1.039 45 R CA 0.117 56.221 56.100 0.006 0.000 1.065 45 R CB 0.672 30.977 30.300 0.009 0.000 0.964 45 R HN 0.751 nan 8.270 nan 0.000 0.428 46 c N 1.244 119.864 118.600 0.033 0.000 3.090 46 c HA 0.604 5.175 4.570 0.001 0.000 0.347 46 c C -0.662 173.441 174.090 0.022 0.000 1.147 46 c CA -0.212 56.150 56.329 0.055 0.000 1.305 46 c CB 1.912 44.503 42.510 0.134 0.000 1.692 46 c HN 0.882 nan 8.230 nan 0.000 0.506 47 S N 2.344 118.055 115.700 0.019 0.000 2.667 47 S HA 1.021 5.491 4.470 0.001 0.000 0.292 47 S C -1.186 173.457 174.600 0.073 0.000 1.126 47 S CA -0.450 57.753 58.200 0.005 0.000 0.881 47 S CB 1.754 64.920 63.200 -0.056 0.000 1.132 47 S HN 1.206 nan 8.310 nan 0.000 0.492 48 F N -0.987 118.876 119.950 -0.146 0.000 2.741 48 F HA 0.828 5.357 4.527 0.003 0.000 0.311 48 F C -0.775 175.047 175.800 0.037 0.000 1.149 48 F CA -0.944 56.962 58.000 -0.156 0.000 0.930 48 F CB 0.776 39.576 39.000 -0.334 0.000 1.312 48 F HN 0.632 nan 8.300 nan 0.000 0.450 49 S N 0.846 116.653 115.700 0.179 0.000 2.632 49 S HA 0.952 5.423 4.470 0.001 0.000 0.289 49 S C -1.614 173.144 174.600 0.263 0.000 1.115 49 S CA -0.516 57.699 58.200 0.026 0.000 0.889 49 S CB 2.415 65.560 63.200 -0.091 0.000 1.116 49 S HN 1.907 nan 8.310 nan 0.000 0.486 50 Y N -2.720 117.486 120.300 -0.158 0.000 2.583 50 Y HA 0.704 5.255 4.550 0.001 0.000 0.330 50 Y C -3.280 172.402 175.900 -0.364 0.000 1.185 50 Y CA -1.902 55.960 58.100 -0.397 0.000 1.107 50 Y CB -0.622 37.794 38.460 -0.073 0.000 1.344 50 Y HN 0.605 nan 8.280 nan 0.000 0.463 55 Q N 1.205 121.024 119.800 0.030 0.000 2.083 55 Q HA 0.071 4.412 4.340 0.001 0.000 0.198 55 Q C 1.722 177.746 176.000 0.040 0.000 0.969 55 Q CA 2.117 57.939 55.803 0.033 0.000 0.838 55 Q CB -1.401 27.357 28.738 0.034 0.000 0.900 55 Q HN 0.476 nan 8.270 nan 0.000 0.436 56 T N -0.077 114.509 114.554 0.053 0.000 3.473 56 T HA 0.296 4.647 4.350 0.001 0.000 0.247 56 T C 1.318 176.051 174.700 0.055 0.000 1.010 56 T CA 1.137 63.272 62.100 0.058 0.000 0.940 56 T CB -1.323 67.589 68.868 0.073 0.000 1.068 56 T HN 0.634 nan 8.240 nan 0.000 0.604 57 D N 0.446 120.872 120.400 0.044 0.000 2.104 57 D HA -0.111 4.529 4.640 0.001 0.000 0.194 57 D C 2.150 178.470 176.300 0.032 0.000 0.994 57 D CA 1.491 55.514 54.000 0.038 0.000 0.830 57 D CB -0.845 39.971 40.800 0.027 0.000 0.959 57 D HN 0.548 nan 8.370 nan 0.000 0.452 58 S N -0.204 115.513 115.700 0.029 0.000 2.481 58 S HA 0.195 4.665 4.470 0.001 0.000 0.231 58 S C 0.981 175.593 174.600 0.020 0.000 0.996 58 S CA 1.261 59.475 58.200 0.024 0.000 0.942 58 S CB -1.019 62.196 63.200 0.025 0.000 0.768 58 S HN 0.799 nan 8.310 nan 0.000 0.520 59 D N 2.823 123.235 120.400 0.020 0.000 2.308 59 D HA 0.445 5.086 4.640 0.001 0.000 0.251 59 D C -2.372 173.907 176.300 -0.036 0.000 1.127 59 D CA -1.792 52.210 54.000 0.004 0.000 0.876 59 D CB 0.184 40.994 40.800 0.017 0.000 1.176 59 D HN 0.300 nan 8.370 nan 0.000 0.446 60 P HA 0.273 nan 4.420 nan 0.000 0.272 60 P C -0.397 176.725 177.300 -0.296 0.000 1.223 60 P CA -0.424 62.564 63.100 -0.187 0.000 0.784 60 P CB 1.135 32.684 31.700 -0.253 0.000 0.923 61 V N 3.603 123.393 119.914 -0.208 0.000 2.406 61 V HA 0.180 4.301 4.120 0.001 0.000 0.272 61 V C 0.421 176.369 176.094 -0.243 0.000 1.043 61 V CA -0.258 61.953 62.300 -0.148 0.000 0.915 61 V CB -0.474 31.384 31.823 0.058 0.000 0.988 61 V HN 0.539 nan 8.190 nan 0.000 0.466 62 H N 2.101 121.133 119.070 -0.064 0.000 2.458 62 H HA 0.693 5.250 4.556 0.001 0.000 0.330 62 H C 0.488 175.556 175.328 -0.432 0.000 1.111 62 H CA -0.049 55.836 56.048 -0.272 0.000 1.245 62 H CB 1.805 31.380 29.762 -0.311 0.000 1.456 62 H HN 0.862 nan 8.280 nan 0.000 0.488 63 G N 1.533 110.043 108.800 -0.484 0.000 2.481 63 G HA2 0.497 4.458 3.960 0.001 0.000 0.315 63 G HA3 0.497 4.458 3.960 0.001 0.000 0.315 63 G C -1.820 172.474 174.900 -1.009 0.000 1.231 63 G CA -0.505 44.250 45.100 -0.576 0.000 0.968 63 G HN 0.478 nan 8.290 nan 0.000 0.482 64 Y N -0.809 119.021 120.300 -0.782 0.000 2.441 64 Y HA 0.475 5.025 4.550 0.001 0.000 0.334 64 Y C -1.025 174.446 175.900 -0.716 0.000 1.061 64 Y CA -1.103 56.578 58.100 -0.699 0.000 1.032 64 Y CB 1.896 39.848 38.460 -0.846 0.000 1.266 64 Y HN 0.606 nan 8.280 nan 0.000 0.441 65 W N 3.428 124.568 121.300 -0.266 0.000 2.433 65 W HA 0.693 5.352 4.660 -0.001 0.000 0.315 65 W C -1.254 174.987 176.519 -0.463 0.000 1.087 65 W CA -0.457 56.798 57.345 -0.151 0.000 1.205 65 W CB 1.081 30.575 29.460 0.056 0.000 1.288 65 W HN 0.287 nan 8.180 nan 0.000 0.504 66 F N 2.068 121.980 119.950 -0.064 0.000 2.546 66 F HA 0.452 4.978 4.527 -0.002 0.000 0.320 66 F C 0.437 176.186 175.800 -0.085 0.000 1.076 66 F CA -1.467 56.390 58.000 -0.238 0.000 0.928 66 F CB 1.565 40.098 39.000 -0.779 0.000 1.189 66 F HN 0.098 nan 8.300 nan 0.000 0.465 67 R N 2.019 122.600 120.500 0.134 0.000 2.347 67 R HA 0.628 4.969 4.340 0.001 0.000 0.304 67 R C -0.461 175.852 176.300 0.022 0.000 1.072 67 R CA -0.383 55.611 56.100 -0.178 0.000 0.980 67 R CB 0.643 30.784 30.300 -0.265 0.000 0.986 67 R HN 0.815 nan 8.270 nan 0.000 0.448 68 A N 3.024 125.881 122.820 0.062 0.000 2.425 68 A HA 0.567 4.888 4.320 0.001 0.000 0.249 68 A C 0.350 177.965 177.584 0.052 0.000 1.084 68 A CA 0.625 52.789 52.037 0.211 0.000 0.781 68 A CB 0.579 19.703 19.000 0.207 0.000 1.019 68 A HN 1.034 nan 8.150 nan 0.000 0.490 76 A N 2.750 125.692 122.820 0.203 0.000 2.407 76 A HA 0.612 4.933 4.320 0.001 0.000 0.248 76 A C -2.359 175.368 177.584 0.238 0.000 1.082 76 A CA -0.857 51.324 52.037 0.240 0.000 0.785 76 A CB -0.115 18.960 19.000 0.124 0.000 1.020 76 A HN 0.313 nan 8.150 nan 0.000 0.489 77 P HA 0.094 nan 4.420 nan 0.000 0.272 77 P C 1.127 178.337 177.300 -0.151 0.000 1.223 77 P CA 0.094 62.928 63.100 -0.444 0.000 0.784 77 P CB 0.701 32.009 31.700 -0.655 0.000 0.923 78 V N -0.811 119.025 119.914 -0.130 0.000 2.719 78 V HA 0.262 4.383 4.120 0.001 0.000 0.252 78 V C 0.758 176.824 176.094 -0.047 0.000 1.065 78 V CA 1.414 63.657 62.300 -0.094 0.000 1.086 78 V CB -1.214 30.521 31.823 -0.147 0.000 0.700 78 V HN 0.721 nan 8.190 nan 0.000 0.467 79 A N -1.353 121.469 122.820 0.003 0.000 2.589 79 A HA 0.763 5.084 4.320 0.001 0.000 0.296 79 A C -0.486 177.102 177.584 0.007 0.000 1.062 79 A CA 0.270 52.337 52.037 0.050 0.000 0.686 79 A CB 1.801 20.888 19.000 0.144 0.000 1.282 79 A HN 0.476 nan 8.150 nan 0.000 0.404 80 T N -0.053 114.486 114.554 -0.024 0.000 2.886 80 T HA 0.395 4.745 4.350 0.001 0.000 0.330 80 T C -0.273 174.357 174.700 -0.117 0.000 1.488 80 T CA 0.093 62.082 62.100 -0.186 0.000 1.054 80 T CB 1.039 69.722 68.868 -0.309 0.000 1.348 80 T HN 1.145 nan 8.240 nan 0.000 0.489 81 N N 2.644 121.238 118.700 -0.177 0.000 2.398 81 N HA 0.044 4.785 4.740 0.001 0.000 0.188 81 N C 0.132 175.601 175.510 -0.069 0.000 1.122 81 N CA -0.123 52.888 53.050 -0.065 0.000 0.866 81 N CB -0.341 38.146 38.487 -0.001 0.000 0.970 81 N HN 0.622 nan 8.380 nan 0.000 0.462 82 N N 1.663 120.225 118.700 -0.231 0.000 2.462 82 N HA 0.199 4.940 4.740 0.001 0.000 0.242 82 N C -1.762 173.730 175.510 -0.030 0.000 1.010 82 N CA -1.707 51.187 53.050 -0.260 0.000 0.939 82 N CB 1.459 39.569 38.487 -0.628 0.000 1.127 82 N HN -0.045 nan 8.380 nan 0.000 0.509 83 P HA -0.040 nan 4.420 nan 0.000 0.234 83 P C 0.510 177.881 177.300 0.118 0.000 1.167 83 P CA 0.492 63.638 63.100 0.077 0.000 0.763 83 P CB 0.248 31.987 31.700 0.065 0.000 0.835 84 A N -1.888 121.031 122.820 0.166 0.000 2.208 84 A HA 0.040 4.361 4.320 0.001 0.000 0.209 84 A C 0.279 178.007 177.584 0.240 0.000 1.161 84 A CA 0.095 52.242 52.037 0.185 0.000 0.782 84 A CB -0.689 18.422 19.000 0.184 0.000 0.816 84 A HN 0.120 nan 8.150 nan 0.000 0.477 85 W N -0.560 120.745 121.300 0.008 0.000 2.529 85 W HA 0.653 5.313 4.660 -0.001 0.000 0.321 85 W C 0.273 176.804 176.519 0.020 0.000 1.047 85 W CA -0.971 56.392 57.345 0.031 0.000 1.216 85 W CB 1.059 30.576 29.460 0.095 0.000 1.357 85 W HN 0.211 nan 8.180 nan 0.000 0.489 86 A N 2.792 125.722 122.820 0.185 0.000 2.386 86 A HA 0.591 4.912 4.320 0.001 0.000 0.248 86 A C -0.124 177.551 177.584 0.151 0.000 1.082 86 A CA -0.424 51.686 52.037 0.122 0.000 0.789 86 A CB 0.165 19.196 19.000 0.052 0.000 1.025 86 A HN 0.828 nan 8.150 nan 0.000 0.490 87 V N 0.018 119.987 119.914 0.092 0.000 2.850 87 V HA 0.469 4.589 4.120 0.001 0.000 0.315 87 V C 0.017 176.126 176.094 0.025 0.000 1.064 87 V CA -1.181 61.153 62.300 0.056 0.000 0.979 87 V CB 1.270 33.104 31.823 0.019 0.000 1.039 87 V HN 0.832 nan 8.190 nan 0.000 0.452 88 Q N 1.712 121.512 119.800 -0.000 0.000 2.315 88 Q HA 0.070 4.411 4.340 0.001 0.000 0.289 88 Q C 1.049 177.028 176.000 -0.036 0.000 1.044 88 Q CA 0.270 56.062 55.803 -0.019 0.000 0.920 88 Q CB 0.942 29.653 28.738 -0.045 0.000 1.214 88 Q HN 0.830 nan 8.270 nan 0.000 0.392 89 E N 2.586 122.772 120.200 -0.023 0.000 2.150 89 E HA -0.170 4.180 4.350 0.001 0.000 0.193 89 E C 1.371 177.950 176.600 -0.035 0.000 0.985 89 E CA 1.001 57.389 56.400 -0.021 0.000 0.814 89 E CB 0.291 29.985 29.700 -0.010 0.000 0.752 89 E HN 0.552 nan 8.360 nan 0.000 0.466 90 E N -0.092 120.077 120.200 -0.051 0.000 2.153 90 E HA -0.108 4.243 4.350 0.001 0.000 0.194 90 E C 1.818 178.363 176.600 -0.091 0.000 0.988 90 E CA 1.779 58.144 56.400 -0.059 0.000 0.811 90 E CB -0.106 29.556 29.700 -0.063 0.000 0.746 90 E HN 0.301 nan 8.360 nan 0.000 0.466 91 T N -2.280 112.175 114.554 -0.163 0.000 3.054 91 T HA 0.189 4.539 4.350 0.001 0.000 0.255 91 T C 0.758 175.396 174.700 -0.103 0.000 1.035 91 T CA -0.549 61.409 62.100 -0.237 0.000 0.941 91 T CB 0.099 68.531 68.868 -0.725 0.000 1.026 91 T HN -0.110 nan 8.240 nan 0.000 0.533 92 R N 1.930 122.388 120.500 -0.070 0.000 2.537 92 R HA 0.009 4.350 4.340 0.001 0.000 0.281 92 R C -0.075 176.215 176.300 -0.016 0.000 0.988 92 R CA 0.963 57.038 56.100 -0.042 0.000 1.077 92 R CB -0.184 30.108 30.300 -0.012 0.000 0.932 92 R HN 0.219 nan 8.270 nan 0.000 0.409 93 D N 2.048 122.427 120.400 -0.035 0.000 2.978 93 D HA -0.232 4.409 4.640 0.001 0.000 0.205 93 D C 0.514 176.873 176.300 0.098 0.000 1.093 93 D CA 1.721 55.765 54.000 0.073 0.000 1.006 93 D CB -0.396 40.469 40.800 0.108 0.000 1.116 93 D HN 0.727 nan 8.370 nan 0.000 0.419 94 R N -1.287 119.211 120.500 -0.003 0.000 2.310 94 R HA 0.190 4.531 4.340 0.001 0.000 0.199 94 R C 0.361 176.696 176.300 0.058 0.000 0.891 94 R CA 0.004 56.160 56.100 0.094 0.000 1.060 94 R CB 0.568 30.965 30.300 0.162 0.000 1.188 94 R HN -0.059 nan 8.270 nan 0.000 0.607 95 F N 1.149 120.892 119.950 -0.346 0.000 2.408 95 F HA 0.353 4.881 4.527 0.001 0.000 0.344 95 F C -0.038 175.420 175.800 -0.571 0.000 1.112 95 F CA -0.605 57.187 58.000 -0.348 0.000 1.096 95 F CB 1.141 39.971 39.000 -0.284 0.000 1.129 95 F HN -0.083 nan 8.300 nan 0.000 0.486 96 H N 2.092 121.161 119.070 -0.000 0.000 2.806 96 H HA 0.404 4.962 4.556 0.003 0.000 0.367 96 H C -1.237 174.077 175.328 -0.022 0.000 1.136 96 H CA -1.012 55.037 56.048 0.002 0.000 1.178 96 H CB 1.960 31.709 29.762 -0.022 0.000 1.718 96 H HN 0.458 nan 8.280 nan 0.000 0.540 97 L N 3.951 125.282 121.223 0.180 0.000 2.454 97 L HA 0.104 4.445 4.340 0.001 0.000 0.284 97 L C 0.219 177.149 176.870 0.099 0.000 1.139 97 L CA 0.032 54.987 54.840 0.192 0.000 0.911 97 L CB -0.430 41.782 42.059 0.255 0.000 1.262 97 L HN 0.720 nan 8.230 nan 0.000 0.453 98 L N 4.249 125.479 121.223 0.012 0.000 2.162 98 L HA 0.397 4.738 4.340 0.001 0.000 0.205 98 L C 1.387 178.234 176.870 -0.039 0.000 1.086 98 L CA 1.140 55.937 54.840 -0.073 0.000 0.778 98 L CB -0.781 41.128 42.059 -0.250 0.000 0.928 98 L HN 0.654 nan 8.230 nan 0.000 0.446 99 G N -0.058 108.740 108.800 -0.003 0.000 2.491 99 G HA2 0.107 4.067 3.960 0.001 0.000 0.242 99 G HA3 0.107 4.067 3.960 0.001 0.000 0.242 99 G C -0.980 173.958 174.900 0.064 0.000 1.266 99 G CA -0.195 44.919 45.100 0.024 0.000 0.844 99 G HN 0.266 nan 8.290 nan 0.000 0.571 100 D N 1.843 122.277 120.400 0.058 0.000 2.347 100 D HA 0.303 4.943 4.640 0.001 0.000 0.235 100 D C -1.387 174.995 176.300 0.137 0.000 1.149 100 D CA -2.385 51.661 54.000 0.077 0.000 0.850 100 D CB 1.757 42.582 40.800 0.042 0.000 1.061 100 D HN -0.019 nan 8.370 nan 0.000 0.487 101 P HA -0.137 nan 4.420 nan 0.000 0.222 101 P C 1.111 178.585 177.300 0.290 0.000 1.147 101 P CA 0.750 64.098 63.100 0.414 0.000 0.790 101 P CB 0.352 32.285 31.700 0.387 0.000 0.780 102 Q N 0.046 119.934 119.800 0.147 0.000 2.226 102 Q HA -0.115 4.226 4.340 0.001 0.000 0.204 102 Q C 1.427 177.461 176.000 0.057 0.000 0.975 102 Q CA 1.842 57.700 55.803 0.092 0.000 0.866 102 Q CB -1.165 27.601 28.738 0.047 0.000 0.915 102 Q HN 0.279 nan 8.270 nan 0.000 0.440 103 T N -3.429 111.142 114.554 0.029 0.000 3.223 103 T HA 0.288 4.639 4.350 0.001 0.000 0.259 103 T C -0.116 174.512 174.700 -0.120 0.000 1.015 103 T CA -0.214 61.866 62.100 -0.034 0.000 0.908 103 T CB -0.049 68.802 68.868 -0.027 0.000 1.054 103 T HN 0.300 nan 8.240 nan 0.000 0.567 104 K N 0.338 120.620 120.400 -0.198 0.000 3.129 104 K HA -0.146 4.175 4.320 0.001 0.000 0.273 104 K C -0.424 175.902 176.600 -0.457 0.000 1.123 104 K CA 0.390 56.253 56.287 -0.706 0.000 0.800 104 K CB -1.564 30.566 32.500 -0.617 0.000 1.238 104 K HN 0.491 nan 8.250 nan 0.000 0.492 105 N N 0.795 119.483 118.700 -0.021 0.000 2.417 105 N HA 0.249 4.990 4.740 0.001 0.000 0.274 105 N C 0.196 175.800 175.510 0.157 0.000 0.987 105 N CA -0.665 52.420 53.050 0.058 0.000 0.912 105 N CB 1.133 39.630 38.487 0.017 0.000 1.177 105 N HN 0.296 nan 8.380 nan 0.000 0.490 106 c N 0.361 118.974 118.600 0.022 0.000 2.994 106 c HA 0.363 4.933 4.570 0.001 0.000 0.284 106 c C 0.717 174.856 174.090 0.082 0.000 1.404 106 c CA -0.644 55.523 56.329 -0.270 0.000 1.775 106 c CB -1.787 39.975 42.510 -1.247 0.000 2.458 106 c HN 0.524 nan 8.230 nan 0.000 0.593 107 T N 3.026 117.613 114.554 0.056 0.000 2.905 107 T HA 0.211 4.562 4.350 0.001 0.000 0.299 107 T C -0.378 174.314 174.700 -0.014 0.000 1.024 107 T CA 1.048 63.157 62.100 0.016 0.000 1.151 107 T CB 0.223 69.064 68.868 -0.045 0.000 0.987 107 T HN 0.496 nan 8.240 nan 0.000 0.535 108 L N 3.840 124.965 121.223 -0.163 0.000 2.307 108 L HA 0.634 4.975 4.340 0.001 0.000 0.284 108 L C 0.028 176.692 176.870 -0.343 0.000 1.023 108 L CA -0.084 54.526 54.840 -0.384 0.000 0.810 108 L CB 1.901 43.413 42.059 -0.910 0.000 1.231 108 L HN 0.564 nan 8.230 nan 0.000 0.423 109 S N 5.444 120.964 115.700 -0.299 0.000 2.475 109 S HA 0.757 5.228 4.470 0.001 0.000 0.298 109 S C -0.659 173.743 174.600 -0.330 0.000 1.119 109 S CA -0.587 57.500 58.200 -0.189 0.000 1.085 109 S CB 0.513 63.641 63.200 -0.121 0.000 1.028 109 S HN 0.540 nan 8.310 nan 0.000 0.489 110 I N 4.957 125.319 120.570 -0.347 0.000 2.466 110 I HA 0.533 4.704 4.170 0.001 0.000 0.289 110 I C -0.083 175.906 176.117 -0.215 0.000 1.026 110 I CA -0.763 60.216 61.300 -0.535 0.000 1.078 110 I CB 2.013 39.548 38.000 -0.776 0.000 1.249 110 I HN 0.710 nan 8.210 nan 0.000 0.429 111 R N 3.174 123.609 120.500 -0.109 0.000 2.854 111 R HA 0.544 4.885 4.340 0.001 0.000 0.271 111 R C -0.617 175.682 176.300 -0.003 0.000 0.996 111 R CA -0.678 55.405 56.100 -0.030 0.000 0.961 111 R CB 1.299 31.616 30.300 0.029 0.000 1.182 111 R HN 0.528 nan 8.270 nan 0.000 0.479 112 D N 0.675 121.074 120.400 -0.001 0.000 2.697 112 D HA -0.197 4.444 4.640 0.001 0.000 0.235 112 D C -0.621 175.696 176.300 0.028 0.000 1.167 112 D CA 1.010 55.019 54.000 0.015 0.000 0.656 112 D CB -0.735 40.084 40.800 0.031 0.000 1.025 112 D HN 0.895 nan 8.370 nan 0.000 0.419 113 A N 1.627 124.452 122.820 0.008 0.000 2.540 113 A HA 0.410 4.731 4.320 0.001 0.000 0.239 113 A C 0.775 178.390 177.584 0.051 0.000 1.061 113 A CA 0.465 52.521 52.037 0.031 0.000 0.758 113 A CB 0.447 19.444 19.000 -0.006 0.000 0.991 113 A HN 0.422 nan 8.150 nan 0.000 0.502 114 R N 1.666 122.217 120.500 0.084 0.000 2.778 114 R HA 0.431 4.771 4.340 0.001 0.000 0.277 114 R C 0.639 176.983 176.300 0.073 0.000 0.977 114 R CA -1.010 55.131 56.100 0.069 0.000 0.950 114 R CB 1.107 31.448 30.300 0.068 0.000 1.165 114 R HN 0.780 nan 8.270 nan 0.000 0.474 115 M N 1.124 120.756 119.600 0.053 0.000 2.149 115 M HA -0.168 4.312 4.480 0.001 0.000 0.261 115 M C 1.862 178.200 176.300 0.063 0.000 1.064 115 M CA 1.904 57.235 55.300 0.053 0.000 1.102 115 M CB -0.119 32.504 32.600 0.037 0.000 1.369 115 M HN 0.745 nan 8.290 nan 0.000 0.408 116 S N -1.106 114.629 115.700 0.058 0.000 2.507 116 S HA -0.102 4.369 4.470 0.001 0.000 0.235 116 S C 1.314 175.965 174.600 0.085 0.000 0.988 116 S CA 1.103 59.336 58.200 0.055 0.000 0.944 116 S CB -0.596 62.624 63.200 0.033 0.000 0.762 116 S HN 0.447 nan 8.310 nan 0.000 0.526 117 D N 2.350 122.831 120.400 0.136 0.000 2.317 117 D HA 0.242 4.883 4.640 0.001 0.000 0.211 117 D C 0.951 177.436 176.300 0.309 0.000 0.966 117 D CA 0.704 54.851 54.000 0.245 0.000 0.876 117 D CB -0.433 40.575 40.800 0.345 0.000 0.927 117 D HN 0.606 nan 8.370 nan 0.000 0.519 118 A N 0.358 123.295 122.820 0.194 0.000 2.540 118 A HA 0.495 4.815 4.320 0.001 0.000 0.239 118 A C 0.976 178.656 177.584 0.160 0.000 1.061 118 A CA 0.927 53.071 52.037 0.178 0.000 0.758 118 A CB 0.167 19.231 19.000 0.106 0.000 0.991 118 A HN 0.287 nan 8.150 nan 0.000 0.502 119 G N 1.545 110.454 108.800 0.181 0.000 2.343 119 G HA2 0.397 4.357 3.960 0.001 0.000 0.289 119 G HA3 0.397 4.357 3.960 0.001 0.000 0.289 119 G C -1.108 173.830 174.900 0.064 0.000 1.295 119 G CA -1.052 44.075 45.100 0.044 0.000 0.869 119 G HN 0.818 nan 8.290 nan 0.000 0.522 120 R N -0.734 119.712 120.500 -0.091 0.000 2.532 120 R HA 0.676 5.016 4.340 0.001 0.000 0.295 120 R C -1.417 174.801 176.300 -0.136 0.000 0.968 120 R CA -0.558 55.565 56.100 0.039 0.000 0.916 120 R CB 1.607 31.956 30.300 0.080 0.000 1.124 120 R HN 0.508 nan 8.270 nan 0.000 0.463 121 Y N 1.857 122.339 120.300 0.303 0.000 2.512 121 Y HA 0.436 4.990 4.550 0.007 0.000 0.348 121 Y C -0.485 175.800 175.900 0.642 0.000 0.990 121 Y CA -1.023 57.323 58.100 0.411 0.000 1.033 121 Y CB 1.660 40.330 38.460 0.350 0.000 1.259 121 Y HN 0.499 nan 8.280 nan 0.000 0.461 122 F N 0.600 120.963 119.950 0.688 0.000 2.588 122 F HA 0.761 5.286 4.527 -0.003 0.000 0.314 122 F C -1.826 174.129 175.800 0.259 0.000 1.069 122 F CA -1.810 56.483 58.000 0.489 0.000 0.931 122 F CB 1.250 40.408 39.000 0.264 0.000 1.260 122 F HN 0.318 nan 8.300 nan 0.000 0.465 123 F N 3.161 122.979 119.950 -0.221 0.000 2.397 123 F HA 0.672 5.199 4.527 -0.000 0.000 0.331 123 F C -0.340 175.503 175.800 0.072 0.000 1.090 123 F CA -0.736 56.855 58.000 -0.682 0.000 1.065 123 F CB 1.239 39.515 39.000 -1.207 0.000 1.184 123 F HN 0.794 nan 8.300 nan 0.000 0.499 124 R N 6.395 126.403 120.500 -0.821 0.000 2.621 124 R HA 0.636 4.977 4.340 0.001 0.000 0.292 124 R C -1.511 174.288 176.300 -0.836 0.000 0.969 124 R CA -0.960 54.889 56.100 -0.417 0.000 0.887 124 R CB 1.628 31.927 30.300 -0.001 0.000 1.180 124 R HN 0.833 nan 8.270 nan 0.000 0.450 125 M N 0.802 120.206 119.600 -0.327 0.000 2.578 125 M HA 0.562 5.043 4.480 0.001 0.000 0.321 125 M C -1.312 175.002 176.300 0.023 0.000 1.182 125 M CA 0.006 55.191 55.300 -0.191 0.000 0.965 125 M CB 2.122 34.725 32.600 0.004 0.000 1.694 125 M HN 0.500 nan 8.290 nan 0.000 0.461 126 E N 0.637 120.879 120.200 0.069 0.000 2.308 126 E HA 0.577 4.928 4.350 0.001 0.000 0.275 126 E C -1.699 174.929 176.600 0.047 0.000 0.890 126 E CA -0.910 55.557 56.400 0.113 0.000 0.754 126 E CB 2.370 32.215 29.700 0.241 0.000 1.207 126 E HN 0.660 nan 8.360 nan 0.000 0.426 127 K N 2.030 122.442 120.400 0.020 0.000 2.740 127 K HA 0.413 4.734 4.320 0.001 0.000 0.246 127 K C 0.229 176.849 176.600 0.033 0.000 1.021 127 K CA 0.399 56.674 56.287 -0.019 0.000 1.021 127 K CB 0.801 33.235 32.500 -0.111 0.000 1.233 127 K HN 0.692 nan 8.250 nan 0.000 0.497 128 G N 3.604 112.438 108.800 0.057 0.000 2.629 128 G HA2 -0.421 3.540 3.960 0.001 0.000 0.313 128 G HA3 -0.421 3.540 3.960 0.001 0.000 0.313 128 G C 0.604 175.553 174.900 0.082 0.000 1.217 128 G CA 0.553 45.696 45.100 0.073 0.000 0.994 128 G HN 0.606 nan 8.290 nan 0.000 0.549 129 N N 1.128 119.874 118.700 0.077 0.000 2.467 129 N HA 0.155 4.896 4.740 0.001 0.000 0.184 129 N C 1.010 176.577 175.510 0.095 0.000 1.106 129 N CA 0.380 53.478 53.050 0.079 0.000 0.892 129 N CB -0.089 38.440 38.487 0.071 0.000 0.969 129 N HN 0.571 nan 8.380 nan 0.000 0.454 130 I N 1.307 121.940 120.570 0.104 0.000 2.396 130 I HA 0.098 4.269 4.170 0.001 0.000 0.289 130 I C -0.204 175.990 176.117 0.128 0.000 1.056 130 I CA -0.006 61.382 61.300 0.146 0.000 1.365 130 I CB 0.388 38.471 38.000 0.139 0.000 1.407 130 I HN -0.258 nan 8.210 nan 0.000 0.509 131 K N 6.505 126.989 120.400 0.140 0.000 2.464 131 K HA 0.546 4.867 4.320 0.001 0.000 0.253 131 K C -1.462 175.197 176.600 0.098 0.000 0.933 131 K CA -0.684 55.658 56.287 0.092 0.000 0.801 131 K CB 2.653 35.173 32.500 0.034 0.000 1.271 131 K HN 0.530 nan 8.250 nan 0.000 0.430 132 W N 3.318 124.475 121.300 -0.239 0.000 3.615 132 W HA 0.274 4.936 4.660 0.003 0.000 0.319 132 W C -1.621 174.645 176.519 -0.421 0.000 1.172 132 W CA -0.470 56.602 57.345 -0.455 0.000 1.240 132 W CB 1.535 30.566 29.460 -0.714 0.000 1.313 132 W HN 0.549 nan 8.180 nan 0.000 0.487 133 N N 4.559 122.839 118.700 -0.701 0.000 2.434 133 N HA 0.159 4.900 4.740 0.001 0.000 0.272 133 N C -0.910 174.318 175.510 -0.470 0.000 1.040 133 N CA -0.031 52.768 53.050 -0.418 0.000 0.956 133 N CB 0.761 38.986 38.487 -0.438 0.000 1.108 133 N HN 0.274 nan 8.380 nan 0.000 0.481 134 Y N 1.388 121.787 120.300 0.165 0.000 2.767 134 Y HA 0.181 4.731 4.550 -0.000 0.000 0.354 134 Y C 1.454 177.456 175.900 0.169 0.000 1.292 134 Y CA -0.273 58.014 58.100 0.312 0.000 1.749 134 Y CB 0.171 38.898 38.460 0.445 0.000 1.841 134 Y HN 0.283 nan 8.280 nan 0.000 0.454 135 K N 0.125 120.514 120.400 -0.019 0.000 2.487 135 K HA -0.012 4.309 4.320 0.001 0.000 0.192 135 K C 0.027 176.478 176.600 -0.248 0.000 1.027 135 K CA 0.596 56.702 56.287 -0.302 0.000 1.054 135 K CB 0.194 32.275 32.500 -0.699 0.000 0.824 135 K HN 0.611 nan 8.250 nan 0.000 0.510 136 Y N 0.335 120.698 120.300 0.104 0.000 2.458 136 Y HA 0.099 4.652 4.550 0.005 0.000 0.256 136 Y C 0.205 176.216 175.900 0.185 0.000 1.159 136 Y CA 0.010 58.186 58.100 0.127 0.000 1.261 136 Y CB 0.724 39.261 38.460 0.129 0.000 1.119 136 Y HN -0.071 nan 8.280 nan 0.000 0.524 137 D N 0.801 121.414 120.400 0.354 0.000 2.749 137 D HA 0.135 4.776 4.640 0.001 0.000 0.338 137 D C -0.410 176.098 176.300 0.346 0.000 1.236 137 D CA 0.011 54.207 54.000 0.327 0.000 0.845 137 D CB 0.451 41.453 40.800 0.338 0.000 1.080 137 D HN 0.335 nan 8.370 nan 0.000 0.497 138 Q N 0.462 120.445 119.800 0.306 0.000 2.260 138 Q HA 0.444 4.784 4.340 0.001 0.000 0.238 138 Q C -0.398 175.806 176.000 0.341 0.000 0.948 138 Q CA -0.746 55.278 55.803 0.369 0.000 0.895 138 Q CB 2.186 31.096 28.738 0.287 0.000 1.218 138 Q HN 0.192 nan 8.270 nan 0.000 0.470 139 L N 0.647 122.115 121.223 0.408 0.000 2.296 139 L HA 0.324 4.665 4.340 0.001 0.000 0.286 139 L C -0.945 176.098 176.870 0.288 0.000 1.023 139 L CA 0.162 55.180 54.840 0.296 0.000 0.812 139 L CB 1.802 43.999 42.059 0.230 0.000 1.223 139 L HN 0.432 nan 8.230 nan 0.000 0.421 140 S N 4.139 119.959 115.700 0.200 0.000 2.430 140 S HA 0.498 4.969 4.470 0.001 0.000 0.289 140 S C -0.371 174.327 174.600 0.163 0.000 1.143 140 S CA -0.529 57.780 58.200 0.183 0.000 1.067 140 S CB 0.970 64.246 63.200 0.126 0.000 0.964 140 S HN 0.434 nan 8.310 nan 0.000 0.485 141 V N 5.586 125.634 119.914 0.223 0.000 2.407 141 V HA 0.349 4.470 4.120 0.001 0.000 0.278 141 V C 0.019 176.195 176.094 0.135 0.000 1.037 141 V CA -0.741 61.655 62.300 0.161 0.000 0.900 141 V CB 1.034 32.988 31.823 0.218 0.000 0.983 141 V HN 0.758 nan 8.190 nan 0.000 0.459 142 N N 3.568 122.316 118.700 0.079 0.000 2.321 142 N HA 0.610 5.350 4.740 0.001 0.000 0.299 142 N C -1.189 174.350 175.510 0.049 0.000 1.048 142 N CA -0.343 52.746 53.050 0.065 0.000 0.836 142 N CB 2.644 41.159 38.487 0.048 0.000 1.269 142 N HN 0.352 nan 8.380 nan 0.000 0.486 143 V N 1.199 121.145 119.914 0.052 0.000 2.531 143 V HA 0.507 4.628 4.120 0.001 0.000 0.301 143 V C 0.438 176.551 176.094 0.032 0.000 1.034 143 V CA -0.613 61.711 62.300 0.040 0.000 0.865 143 V CB 1.518 33.374 31.823 0.054 0.000 0.995 143 V HN 0.864 nan 8.190 nan 0.000 0.424 144 T N 0.000 114.566 114.554 0.021 0.000 3.816 144 T HA 0.000 4.351 4.350 0.001 0.000 0.228 144 T CA 0.000 62.110 62.100 0.017 0.000 1.349 144 T CB 0.000 68.876 68.868 0.014 0.000 0.612 144 T HN 0.000 nan 8.240 nan 0.000 0.658