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 3ela_1_L DATA FIRST_RESID 48 DATA SEQUENCE DQcASSPcQN GGScKDQLQS YIcFcLPAFE GRNcETHKDD QLIcVNENGG DATA SEQUENCE cEQYcSDHTG TKRScRcHEG YSLLADGVSc TPTVEYPCGK IPILE 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 48 D HA 0.000 nan 4.640 nan 0.000 0.175 48 D C 0.000 176.298 176.300 -0.003 0.000 2.045 48 D CA 0.000 54.002 54.000 0.004 0.000 0.868 48 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 49 Q N -0.161 119.653 119.800 0.023 0.000 2.291 49 Q HA -0.013 4.327 4.340 0.001 0.000 0.205 49 Q C 1.511 177.438 176.000 -0.122 0.000 0.970 49 Q CA 1.099 56.911 55.803 0.016 0.000 0.876 49 Q CB 0.051 28.885 28.738 0.161 0.000 0.935 49 Q HN 0.574 nan 8.270 nan 0.000 0.455 50 c N -0.522 118.023 118.600 -0.093 0.000 2.522 50 c HA 0.181 4.751 4.570 0.001 0.000 0.271 50 c C 2.427 176.440 174.090 -0.127 0.000 1.425 50 c CA 0.051 56.289 56.329 -0.151 0.000 1.751 50 c CB -1.298 41.186 42.510 -0.043 0.000 1.775 50 c HN 0.586 nan 8.230 nan 0.000 0.557 51 A N 1.567 124.333 122.820 -0.090 0.000 1.997 51 A HA -0.195 4.125 4.320 0.001 0.000 0.221 51 A C 2.155 179.691 177.584 -0.081 0.000 1.172 51 A CA 2.319 54.315 52.037 -0.068 0.000 0.645 51 A CB -0.626 18.346 19.000 -0.047 0.000 0.813 51 A HN 0.708 nan 8.150 nan 0.000 0.454 52 S N -0.245 115.385 115.700 -0.115 0.000 2.671 52 S HA 0.190 4.660 4.470 0.001 0.000 0.220 52 S C 0.608 175.134 174.600 -0.123 0.000 0.951 52 S CA 0.585 58.719 58.200 -0.110 0.000 0.932 52 S CB -0.892 62.238 63.200 -0.117 0.000 0.777 52 S HN 1.190 nan 8.310 nan 0.000 0.508 53 S N 2.085 117.707 115.700 -0.130 0.000 3.317 53 S HA -0.096 4.374 4.470 0.001 0.000 0.358 53 S C -1.037 173.481 174.600 -0.136 0.000 0.945 53 S CA 0.661 58.788 58.200 -0.121 0.000 1.279 53 S CB -1.935 61.220 63.200 -0.075 0.000 0.905 53 S HN 0.665 nan 8.310 nan 0.000 0.507 54 P HA 0.065 nan 4.420 nan 0.000 0.231 54 P C -0.039 177.225 177.300 -0.059 0.000 1.158 54 P CA 0.195 63.185 63.100 -0.184 0.000 0.763 54 P CB -0.306 31.142 31.700 -0.419 0.000 0.805 55 c N 1.439 120.016 118.600 -0.038 0.000 2.373 55 c HA 0.298 4.869 4.570 0.001 0.000 0.354 55 c C 1.109 175.170 174.090 -0.048 0.000 1.249 55 c CA -0.463 55.872 56.329 0.010 0.000 1.784 55 c CB -0.775 41.770 42.510 0.058 0.000 2.408 55 c HN 0.317 nan 8.230 nan 0.000 0.542 56 Q N 1.548 121.296 119.800 -0.087 0.000 2.386 56 Q HA 0.288 4.629 4.340 0.001 0.000 0.172 56 Q C 0.407 176.242 176.000 -0.275 0.000 1.009 56 Q CA -0.811 54.895 55.803 -0.161 0.000 1.039 56 Q CB 0.264 28.894 28.738 -0.180 0.000 1.544 56 Q HN 0.656 nan 8.270 nan 0.000 0.515 57 N N 0.189 118.633 118.700 -0.427 0.000 2.693 57 N HA -0.274 4.466 4.740 0.001 0.000 0.255 57 N C 0.515 175.785 175.510 -0.399 0.000 0.975 57 N CA 1.211 53.852 53.050 -0.683 0.000 0.792 57 N CB -1.197 36.166 38.487 -1.873 0.000 0.931 57 N HN 0.969 nan 8.380 nan 0.000 0.541 58 G N -2.414 106.277 108.800 -0.181 0.000 2.205 58 G HA2 -0.250 3.710 3.960 0.001 0.000 0.261 58 G HA3 -0.250 3.710 3.960 0.001 0.000 0.261 58 G C 0.532 175.420 174.900 -0.020 0.000 0.980 58 G CA 0.571 45.633 45.100 -0.064 0.000 0.632 58 G HN 0.854 nan 8.290 nan 0.000 0.533 59 G N 0.108 108.890 108.800 -0.030 0.000 2.569 59 G HA2 0.627 4.588 3.960 0.001 0.000 0.249 59 G HA3 0.627 4.588 3.960 0.001 0.000 0.249 59 G C 0.356 175.286 174.900 0.050 0.000 1.216 59 G CA 0.962 46.088 45.100 0.044 0.000 0.845 59 G HN 1.531 nan 8.290 nan 0.000 0.568 60 S N -1.050 114.707 115.700 0.096 0.000 2.568 60 S HA 0.501 4.971 4.470 0.001 0.000 0.302 60 S C -0.391 174.306 174.600 0.162 0.000 1.082 60 S CA -0.927 57.320 58.200 0.078 0.000 1.009 60 S CB 1.557 64.765 63.200 0.015 0.000 1.069 60 S HN 0.732 nan 8.310 nan 0.000 0.500 61 c N 1.686 120.356 118.600 0.117 0.000 2.401 61 c HA 0.837 5.407 4.570 0.001 0.000 0.365 61 c C 0.447 174.636 174.090 0.166 0.000 1.250 61 c CA 0.058 56.490 56.329 0.171 0.000 2.131 61 c CB -0.390 42.165 42.510 0.075 0.000 2.445 61 c HN 1.111 nan 8.230 nan 0.000 0.550 62 K N 4.155 124.713 120.400 0.264 0.000 2.376 62 K HA 0.457 4.777 4.320 0.001 0.000 0.257 62 K C -0.463 176.258 176.600 0.202 0.000 0.939 62 K CA -0.470 55.940 56.287 0.205 0.000 0.809 62 K CB 0.809 33.478 32.500 0.282 0.000 1.121 62 K HN 0.888 nan 8.250 nan 0.000 0.425 63 D N 1.889 122.372 120.400 0.137 0.000 2.399 63 D HA 0.156 4.797 4.640 0.001 0.000 0.241 63 D C -0.218 176.150 176.300 0.114 0.000 1.133 63 D CA 0.458 54.536 54.000 0.131 0.000 0.890 63 D CB 1.072 41.920 40.800 0.080 0.000 1.201 63 D HN 0.480 nan 8.370 nan 0.000 0.432 64 Q N 0.749 120.614 119.800 0.109 0.000 3.017 64 Q HA 0.393 4.733 4.340 0.001 0.000 0.299 64 Q C -0.400 175.635 176.000 0.058 0.000 1.046 64 Q CA -0.830 55.013 55.803 0.068 0.000 0.821 64 Q CB 1.058 29.821 28.738 0.043 0.000 1.481 64 Q HN 0.356 nan 8.270 nan 0.000 0.494 65 L N 2.059 123.305 121.223 0.039 0.000 2.281 65 L HA 0.059 4.399 4.340 0.001 0.000 0.285 65 L C -0.076 176.813 176.870 0.032 0.000 1.074 65 L CA 1.025 55.885 54.840 0.033 0.000 0.817 65 L CB 0.558 42.631 42.059 0.023 0.000 1.168 65 L HN 0.709 nan 8.230 nan 0.000 0.434 66 Q N 1.337 121.160 119.800 0.040 0.000 2.481 66 Q HA -0.184 4.156 4.340 0.001 0.000 0.258 66 Q C 0.237 176.266 176.000 0.048 0.000 0.961 66 Q CA 1.143 56.970 55.803 0.040 0.000 1.121 66 Q CB -2.358 26.394 28.738 0.023 0.000 1.503 66 Q HN 1.042 nan 8.270 nan 0.000 0.544 67 S N -2.200 113.543 115.700 0.071 0.000 2.669 67 S HA 0.849 5.320 4.470 0.001 0.000 0.266 67 S C -1.065 173.630 174.600 0.159 0.000 1.149 67 S CA -0.522 57.721 58.200 0.072 0.000 0.842 67 S CB 1.420 64.587 63.200 -0.055 0.000 1.160 67 S HN 1.283 nan 8.310 nan 0.000 0.487 68 Y N -1.120 119.186 120.300 0.011 0.000 2.689 68 Y HA 0.895 5.445 4.550 0.001 0.000 0.333 68 Y C -1.521 174.389 175.900 0.017 0.000 1.190 68 Y CA -1.569 56.546 58.100 0.024 0.000 1.063 68 Y CB 0.906 39.381 38.460 0.025 0.000 1.294 68 Y HN 0.817 nan 8.280 nan 0.000 0.466 69 I N 1.766 122.408 120.570 0.120 0.000 2.534 69 I HA 0.392 4.562 4.170 0.001 0.000 0.288 69 I C -1.260 174.956 176.117 0.165 0.000 1.077 69 I CA -0.667 60.627 61.300 -0.010 0.000 1.051 69 I CB 1.876 39.845 38.000 -0.052 0.000 1.234 69 I HN 0.760 nan 8.210 nan 0.000 0.425 70 c N 6.069 124.718 118.600 0.082 0.000 2.330 70 c HA 0.471 5.041 4.570 0.001 0.000 0.344 70 c C -0.215 173.908 174.090 0.056 0.000 1.273 70 c CA -0.422 56.005 56.329 0.163 0.000 1.879 70 c CB -0.364 42.230 42.510 0.140 0.000 2.376 70 c HN 0.368 nan 8.230 nan 0.000 0.534 71 F N 2.225 122.202 119.950 0.045 0.000 2.385 71 F HA 0.378 4.905 4.527 0.001 0.000 0.360 71 F C 0.748 176.573 175.800 0.043 0.000 1.122 71 F CA -0.381 57.641 58.000 0.037 0.000 1.090 71 F CB 0.453 39.472 39.000 0.032 0.000 1.150 71 F HN 0.528 nan 8.300 nan 0.000 0.472 72 c N 2.881 121.588 118.600 0.177 0.000 2.351 72 c HA 0.661 5.232 4.570 0.001 0.000 0.359 72 c C 0.578 174.778 174.090 0.183 0.000 1.193 72 c CA -0.979 55.449 56.329 0.163 0.000 2.270 72 c CB 1.146 43.749 42.510 0.154 0.000 2.369 72 c HN 0.610 nan 8.230 nan 0.000 0.553 73 L N 2.476 123.829 121.223 0.217 0.000 2.453 73 L HA 0.223 4.564 4.340 0.001 0.000 0.261 73 L C -1.010 175.958 176.870 0.164 0.000 1.179 73 L CA -0.632 54.325 54.840 0.194 0.000 0.813 73 L CB 0.019 42.203 42.059 0.209 0.000 1.110 73 L HN 0.756 nan 8.230 nan 0.000 0.466 74 P HA -0.214 nan 4.420 nan 0.000 0.218 74 P C 1.027 178.300 177.300 -0.046 0.000 1.152 74 P CA 1.808 64.923 63.100 0.025 0.000 0.857 74 P CB 0.147 31.853 31.700 0.011 0.000 0.787 75 A N -3.090 119.635 122.820 -0.157 0.000 2.251 75 A HA 0.189 4.510 4.320 0.001 0.000 0.209 75 A C 0.239 177.396 177.584 -0.712 0.000 1.187 75 A CA 0.243 52.025 52.037 -0.426 0.000 0.823 75 A CB -0.646 18.030 19.000 -0.540 0.000 0.846 75 A HN 0.060 nan 8.150 nan 0.000 0.486 76 F N -0.183 119.768 119.950 0.002 0.000 2.563 76 F HA 0.537 5.064 4.527 0.001 0.000 0.316 76 F C 0.370 176.155 175.800 -0.025 0.000 1.076 76 F CA -0.973 57.007 58.000 -0.034 0.000 0.921 76 F CB 1.640 40.599 39.000 -0.069 0.000 1.209 76 F HN 0.367 nan 8.300 nan 0.000 0.462 77 E N 0.473 120.767 120.200 0.156 0.000 2.437 77 E HA 0.847 5.197 4.350 0.001 0.000 0.253 77 E C -0.455 176.179 176.600 0.057 0.000 0.905 77 E CA -1.420 55.027 56.400 0.079 0.000 0.871 77 E CB 1.989 31.711 29.700 0.037 0.000 1.649 77 E HN 0.959 nan 8.360 nan 0.000 0.422 78 G N 0.032 108.846 108.800 0.023 0.000 2.662 78 G HA2 -0.221 3.739 3.960 0.001 0.000 0.686 78 G HA3 -0.221 3.739 3.960 0.001 0.000 0.686 78 G C 0.070 174.968 174.900 -0.003 0.000 1.271 78 G CA 0.001 45.107 45.100 0.010 0.000 0.816 78 G HN 0.616 nan 8.290 nan 0.000 0.608 79 R N 0.123 120.617 120.500 -0.011 0.000 2.120 79 R HA -0.010 4.331 4.340 0.001 0.000 0.234 79 R C 1.509 177.826 176.300 0.029 0.000 1.123 79 R CA 1.922 58.005 56.100 -0.028 0.000 0.975 79 R CB -0.212 30.064 30.300 -0.039 0.000 0.866 79 R HN 0.595 nan 8.270 nan 0.000 0.446 80 N N -1.218 117.511 118.700 0.048 0.000 2.291 80 N HA 0.141 4.881 4.740 0.001 0.000 0.244 80 N C -0.732 174.783 175.510 0.008 0.000 1.216 80 N CA -0.119 52.978 53.050 0.077 0.000 0.879 80 N CB 0.930 39.461 38.487 0.075 0.000 1.167 80 N HN 0.122 nan 8.380 nan 0.000 0.515 81 c N 2.152 120.753 118.600 0.002 0.000 4.356 81 c HA -0.134 4.437 4.570 0.001 0.000 0.296 81 c C 2.157 176.180 174.090 -0.111 0.000 1.424 81 c CA 0.914 57.225 56.329 -0.030 0.000 2.000 81 c CB -2.056 40.413 42.510 -0.069 0.000 1.262 81 c HN 0.632 nan 8.230 nan 0.000 0.789 82 E N -0.127 120.034 120.200 -0.065 0.000 2.285 82 E HA -0.076 4.275 4.350 0.001 0.000 0.194 82 E C 0.439 176.984 176.600 -0.092 0.000 0.997 82 E CA 1.001 57.345 56.400 -0.093 0.000 0.845 82 E CB -0.111 29.572 29.700 -0.028 0.000 0.782 82 E HN 0.660 nan 8.360 nan 0.000 0.491 83 T N 1.974 116.530 114.554 0.002 0.000 2.744 83 T HA 0.259 4.609 4.350 0.001 0.000 0.291 83 T C -1.043 173.743 174.700 0.143 0.000 0.957 83 T CA -0.411 61.730 62.100 0.069 0.000 1.002 83 T CB 0.445 69.356 68.868 0.072 0.000 0.919 83 T HN 0.169 nan 8.240 nan 0.000 0.468 84 H N 2.331 121.536 119.070 0.225 0.000 2.723 84 H HA 0.238 4.795 4.556 0.001 0.000 0.294 84 H C 1.300 176.609 175.328 -0.032 0.000 1.079 84 H CA -0.398 55.708 56.048 0.098 0.000 1.411 84 H CB 0.858 30.683 29.762 0.105 0.000 1.439 84 H HN 0.532 nan 8.280 nan 0.000 0.474 85 K N 1.693 122.068 120.400 -0.041 0.000 2.152 85 K HA -0.130 4.190 4.320 0.001 0.000 0.206 85 K C 0.170 176.756 176.600 -0.023 0.000 1.048 85 K CA 1.283 57.547 56.287 -0.038 0.000 0.933 85 K CB 0.167 32.614 32.500 -0.089 0.000 0.721 85 K HN 0.601 nan 8.250 nan 0.000 0.447 86 D N 0.561 120.937 120.400 -0.039 0.000 2.400 86 D HA -0.022 4.618 4.640 0.001 0.000 0.243 86 D C 0.198 176.488 176.300 -0.016 0.000 1.184 86 D CA 0.660 54.638 54.000 -0.036 0.000 0.853 86 D CB 0.302 41.064 40.800 -0.062 0.000 0.944 86 D HN 0.089 nan 8.370 nan 0.000 0.501 87 D N -0.446 119.959 120.400 0.009 0.000 2.490 87 D HA -0.016 4.624 4.640 0.001 0.000 0.246 87 D C 0.054 176.363 176.300 0.015 0.000 1.196 87 D CA 0.204 54.207 54.000 0.006 0.000 0.812 87 D CB 0.580 41.409 40.800 0.048 0.000 1.191 87 D HN 0.151 nan 8.370 nan 0.000 0.531 88 Q N 0.932 120.742 119.800 0.017 0.000 2.462 88 Q HA 0.232 4.573 4.340 0.001 0.000 0.395 88 Q C -0.351 175.652 176.000 0.005 0.000 0.911 88 Q CA -0.511 55.301 55.803 0.015 0.000 1.112 88 Q CB 0.631 29.382 28.738 0.022 0.000 1.350 88 Q HN 0.017 nan 8.270 nan 0.000 0.407 89 L N 2.733 123.957 121.223 0.001 0.000 2.422 89 L HA 0.371 4.712 4.340 0.001 0.000 0.256 89 L C -0.747 176.121 176.870 -0.004 0.000 1.202 89 L CA -0.261 54.577 54.840 -0.002 0.000 1.119 89 L CB -0.141 41.917 42.059 -0.002 0.000 1.383 89 L HN 0.421 nan 8.230 nan 0.000 0.411 90 I N -1.974 118.592 120.570 -0.007 0.000 3.002 90 I HA 0.394 4.564 4.170 0.001 0.000 0.310 90 I C 0.661 176.768 176.117 -0.017 0.000 1.087 90 I CA -0.922 60.370 61.300 -0.013 0.000 1.017 90 I CB 1.519 39.513 38.000 -0.010 0.000 1.226 90 I HN 0.031 nan 8.210 nan 0.000 0.443 91 c N 1.350 119.935 118.600 -0.026 0.000 2.468 91 c HA 0.007 4.577 4.570 0.001 0.000 0.277 91 c C 2.447 176.525 174.090 -0.020 0.000 1.400 91 c CA 0.246 56.560 56.329 -0.026 0.000 1.770 91 c CB -0.264 42.221 42.510 -0.042 0.000 1.905 91 c HN 0.740 nan 8.230 nan 0.000 0.519 92 V N 1.965 121.867 119.914 -0.020 0.000 3.041 92 V HA 0.005 4.125 4.120 0.001 0.000 0.260 92 V C 0.836 176.923 176.094 -0.010 0.000 1.105 92 V CA 1.312 63.602 62.300 -0.016 0.000 1.125 92 V CB -0.473 31.340 31.823 -0.016 0.000 0.730 92 V HN 0.564 nan 8.190 nan 0.000 0.479 93 N N 1.991 120.686 118.700 -0.009 0.000 2.719 93 N HA 0.080 4.821 4.740 0.001 0.000 0.243 93 N C -0.005 175.502 175.510 -0.005 0.000 1.104 93 N CA 0.140 53.187 53.050 -0.006 0.000 0.981 93 N CB -0.347 38.138 38.487 -0.003 0.000 1.290 93 N HN 0.282 nan 8.380 nan 0.000 0.513 94 E N 1.476 121.673 120.200 -0.005 0.000 2.442 94 E HA -0.281 4.069 4.350 0.001 0.000 0.256 94 E C -0.334 176.264 176.600 -0.002 0.000 1.095 94 E CA 0.285 56.682 56.400 -0.004 0.000 0.747 94 E CB -1.955 27.742 29.700 -0.004 0.000 1.310 94 E HN 0.794 nan 8.360 nan 0.000 0.396 95 N N -0.436 118.263 118.700 -0.002 0.000 2.727 95 N HA -0.246 4.495 4.740 0.001 0.000 0.249 95 N C 0.714 176.224 175.510 0.001 0.000 1.048 95 N CA 2.352 55.404 53.050 0.002 0.000 0.714 95 N CB -1.223 37.271 38.487 0.011 0.000 0.959 95 N HN 0.787 nan 8.380 nan 0.000 0.544 96 G N -0.991 107.807 108.800 -0.004 0.000 2.380 96 G HA2 -0.083 3.878 3.960 0.001 0.000 0.298 96 G HA3 -0.083 3.878 3.960 0.001 0.000 0.298 96 G C 1.440 176.339 174.900 -0.001 0.000 0.989 96 G CA 1.301 46.398 45.100 -0.005 0.000 0.836 96 G HN 1.785 nan 8.290 nan 0.000 0.511 97 G N -2.726 106.074 108.800 -0.000 0.000 2.168 97 G HA2 -0.258 3.702 3.960 0.001 0.000 0.263 97 G HA3 -0.258 3.702 3.960 0.001 0.000 0.263 97 G C 0.677 175.578 174.900 0.001 0.000 0.977 97 G CA 0.710 45.809 45.100 -0.001 0.000 0.659 97 G HN 1.498 nan 8.290 nan 0.000 0.533 98 c N 0.407 119.010 118.600 0.005 0.000 2.593 98 c HA 0.419 4.989 4.570 0.001 0.000 0.409 98 c C 1.962 176.051 174.090 -0.002 0.000 1.304 98 c CA 0.348 56.682 56.329 0.007 0.000 2.007 98 c CB 1.031 43.554 42.510 0.022 0.000 2.614 98 c HN 0.662 nan 8.230 nan 0.000 0.585 99 E N 1.104 121.293 120.200 -0.017 0.000 2.110 99 E HA -0.181 4.169 4.350 0.001 0.000 0.193 99 E C 1.402 177.967 176.600 -0.060 0.000 0.988 99 E CA 1.587 57.964 56.400 -0.039 0.000 0.804 99 E CB 0.251 29.920 29.700 -0.053 0.000 0.745 99 E HN 0.829 nan 8.360 nan 0.000 0.458 100 Q N -1.435 118.327 119.800 -0.063 0.000 2.243 100 Q HA 0.140 4.480 4.340 0.001 0.000 0.167 100 Q C -0.163 175.956 176.000 0.199 0.000 0.619 100 Q CA -0.357 55.416 55.803 -0.051 0.000 0.745 100 Q CB 0.355 28.889 28.738 -0.340 0.000 1.071 100 Q HN 0.082 nan 8.270 nan 0.000 0.502 101 Y N 0.347 120.627 120.300 -0.033 0.000 2.352 101 Y HA 0.479 5.030 4.550 0.001 0.000 0.326 101 Y C -0.088 175.796 175.900 -0.027 0.000 1.166 101 Y CA -2.159 55.926 58.100 -0.024 0.000 1.182 101 Y CB 1.333 39.785 38.460 -0.015 0.000 1.216 101 Y HN 0.302 nan 8.280 nan 0.000 0.474 102 c N 1.260 119.929 118.600 0.115 0.000 2.797 102 c HA 0.838 5.408 4.570 0.001 0.000 0.306 102 c C -0.763 173.305 174.090 -0.037 0.000 1.207 102 c CA -0.262 56.083 56.329 0.028 0.000 1.507 102 c CB 0.965 43.479 42.510 0.006 0.000 2.028 102 c HN 0.817 nan 8.230 nan 0.000 0.475 103 S N 3.586 119.228 115.700 -0.097 0.000 2.594 103 S HA 0.428 4.899 4.470 0.001 0.000 0.296 103 S C -1.475 172.896 174.600 -0.381 0.000 1.124 103 S CA -0.411 57.648 58.200 -0.236 0.000 1.011 103 S CB 1.144 64.182 63.200 -0.270 0.000 1.016 103 S HN 0.803 nan 8.310 nan 0.000 0.485 104 D N 2.693 122.910 120.400 -0.305 0.000 2.277 104 D HA 0.240 4.880 4.640 0.001 0.000 0.249 104 D C -0.424 175.684 176.300 -0.320 0.000 1.134 104 D CA 0.069 53.933 54.000 -0.227 0.000 0.863 104 D CB 0.574 41.310 40.800 -0.107 0.000 1.143 104 D HN 0.466 nan 8.370 nan 0.000 0.458 105 H N 0.625 119.697 119.070 0.003 0.000 2.469 105 H HA 0.245 4.802 4.556 0.001 0.000 0.342 105 H C 0.126 175.454 175.328 0.001 0.000 1.115 105 H CA -0.443 55.606 56.048 0.002 0.000 1.204 105 H CB 1.408 31.172 29.762 0.003 0.000 1.492 105 H HN 0.182 nan 8.280 nan 0.000 0.499 106 T N -0.404 114.235 114.554 0.142 0.000 2.779 106 T HA 0.359 4.710 4.350 0.001 0.000 0.296 106 T C 1.369 176.105 174.700 0.061 0.000 0.938 106 T CA 0.051 62.195 62.100 0.073 0.000 1.119 106 T CB 0.748 69.647 68.868 0.050 0.000 0.891 106 T HN 0.836 nan 8.240 nan 0.000 0.526 107 G N 1.786 110.612 108.800 0.044 0.000 2.179 107 G HA2 -0.225 3.736 3.960 0.001 0.000 0.260 107 G HA3 -0.225 3.736 3.960 0.001 0.000 0.260 107 G C 0.251 175.169 174.900 0.030 0.000 0.977 107 G CA 0.240 45.358 45.100 0.029 0.000 0.641 107 G HN 1.128 nan 8.290 nan 0.000 0.533 108 T N -0.607 113.978 114.554 0.052 0.000 2.923 108 T HA 0.526 4.876 4.350 0.001 0.000 0.311 108 T C -0.066 174.682 174.700 0.080 0.000 1.183 108 T CA 0.125 62.255 62.100 0.050 0.000 1.020 108 T CB 1.412 70.298 68.868 0.031 0.000 1.165 108 T HN 0.664 nan 8.240 nan 0.000 0.482 109 K N 2.517 122.954 120.400 0.062 0.000 2.527 109 K HA 0.135 4.456 4.320 0.001 0.000 0.278 109 K C 0.508 177.175 176.600 0.110 0.000 0.981 109 K CA -0.201 56.124 56.287 0.063 0.000 1.009 109 K CB 0.458 32.984 32.500 0.043 0.000 0.895 109 K HN 0.582 nan 8.250 nan 0.000 0.493 110 R N 1.718 122.258 120.500 0.066 0.000 2.694 110 R HA 0.148 4.489 4.340 0.001 0.000 0.268 110 R C -0.916 175.431 176.300 0.079 0.000 1.061 110 R CA -0.101 56.023 56.100 0.039 0.000 1.133 110 R CB 0.607 30.892 30.300 -0.024 0.000 1.020 110 R HN 0.609 nan 8.270 nan 0.000 0.475 111 S N 0.534 116.274 115.700 0.067 0.000 2.532 111 S HA 0.597 5.067 4.470 0.001 0.000 0.301 111 S C -0.421 174.206 174.600 0.046 0.000 1.083 111 S CA -1.061 57.194 58.200 0.090 0.000 1.025 111 S CB 1.050 64.363 63.200 0.189 0.000 1.056 111 S HN 0.671 nan 8.310 nan 0.000 0.494 112 c N 2.137 120.767 118.600 0.050 0.000 2.364 112 c HA 0.808 5.378 4.570 0.001 0.000 0.356 112 c C 0.768 174.891 174.090 0.055 0.000 1.201 112 c CA -0.703 55.654 56.329 0.046 0.000 2.227 112 c CB 0.357 42.883 42.510 0.027 0.000 2.387 112 c HN 0.947 nan 8.230 nan 0.000 0.546 113 R N 0.431 120.969 120.500 0.063 0.000 2.810 113 R HA 0.790 5.131 4.340 0.001 0.000 0.266 113 R C -1.521 174.744 176.300 -0.057 0.000 1.061 113 R CA -0.481 55.651 56.100 0.052 0.000 0.943 113 R CB 1.362 31.736 30.300 0.124 0.000 1.237 113 R HN 0.760 nan 8.270 nan 0.000 0.459 114 c N -0.789 117.732 118.600 -0.132 0.000 3.154 114 c HA 0.451 5.022 4.570 0.001 0.000 0.312 114 c C -0.298 173.568 174.090 -0.372 0.000 1.349 114 c CA -0.940 55.191 56.329 -0.330 0.000 1.518 114 c CB 1.530 43.971 42.510 -0.116 0.000 1.934 114 c HN 0.696 nan 8.230 nan 0.000 0.462 115 H N 0.888 119.634 119.070 -0.540 0.000 2.629 115 H HA 0.171 4.727 4.556 0.001 0.000 0.357 115 H C -0.078 175.289 175.328 0.064 0.000 1.121 115 H CA 0.537 56.442 56.048 -0.238 0.000 1.406 115 H CB 0.739 30.377 29.762 -0.206 0.000 1.456 115 H HN 0.700 nan 8.280 nan 0.000 0.579 116 E N 1.310 121.524 120.200 0.023 0.000 2.975 116 E HA -0.003 4.348 4.350 0.001 0.000 0.269 116 E C 1.199 177.974 176.600 0.291 0.000 0.905 116 E CA 1.558 58.039 56.400 0.135 0.000 0.967 116 E CB -0.165 29.575 29.700 0.067 0.000 0.925 116 E HN 0.870 nan 8.360 nan 0.000 0.507 117 G N 1.241 110.115 108.800 0.124 0.000 2.159 117 G HA2 -0.298 3.663 3.960 0.001 0.000 0.256 117 G HA3 -0.298 3.663 3.960 0.001 0.000 0.256 117 G C -0.503 174.280 174.900 -0.195 0.000 0.977 117 G CA 0.110 45.199 45.100 -0.017 0.000 0.652 117 G HN 0.403 nan 8.290 nan 0.000 0.531 118 Y N 0.266 120.574 120.300 0.014 0.000 2.545 118 Y HA 0.657 5.208 4.550 0.000 0.000 0.348 118 Y C 0.412 176.299 175.900 -0.022 0.000 1.002 118 Y CA -0.223 57.868 58.100 -0.014 0.000 1.039 118 Y CB 2.448 40.888 38.460 -0.033 0.000 1.271 118 Y HN 0.556 nan 8.280 nan 0.000 0.467 119 S N 1.583 117.360 115.700 0.130 0.000 2.599 119 S HA 0.640 5.110 4.470 0.001 0.000 0.287 119 S C -1.638 172.997 174.600 0.059 0.000 1.105 119 S CA -0.884 57.359 58.200 0.071 0.000 0.899 119 S CB 1.708 64.930 63.200 0.036 0.000 1.100 119 S HN 0.595 nan 8.310 nan 0.000 0.482 120 L N 2.819 124.064 121.223 0.037 0.000 2.410 120 L HA 0.389 4.729 4.340 0.001 0.000 0.273 120 L C 0.057 176.941 176.870 0.024 0.000 1.144 120 L CA -0.179 54.676 54.840 0.026 0.000 0.863 120 L CB -0.157 41.915 42.059 0.022 0.000 1.140 120 L HN 0.763 nan 8.230 nan 0.000 0.463 121 L N 4.163 125.399 121.223 0.022 0.000 2.506 121 L HA 0.179 4.520 4.340 0.001 0.000 0.199 121 L C 1.603 178.481 176.870 0.013 0.000 1.178 121 L CA 0.310 55.160 54.840 0.017 0.000 0.868 121 L CB 0.041 42.110 42.059 0.017 0.000 1.451 121 L HN 0.844 nan 8.230 nan 0.000 0.526 122 A N 0.059 122.886 122.820 0.010 0.000 1.935 122 A HA -0.133 4.187 4.320 0.001 0.000 0.214 122 A C 1.549 179.138 177.584 0.009 0.000 1.178 122 A CA 1.126 53.168 52.037 0.009 0.000 0.640 122 A CB -0.588 18.416 19.000 0.006 0.000 0.825 122 A HN 0.880 nan 8.150 nan 0.000 0.447 123 D N -1.077 119.328 120.400 0.008 0.000 2.378 123 D HA 0.165 4.805 4.640 0.001 0.000 0.222 123 D C 1.226 177.531 176.300 0.009 0.000 0.980 123 D CA 0.954 54.959 54.000 0.007 0.000 0.907 123 D CB -0.881 39.922 40.800 0.006 0.000 0.899 123 D HN 0.802 nan 8.370 nan 0.000 0.527 124 G N -0.510 108.297 108.800 0.012 0.000 2.198 124 G HA2 -0.262 3.698 3.960 0.001 0.000 0.260 124 G HA3 -0.262 3.698 3.960 0.001 0.000 0.260 124 G C 0.804 175.713 174.900 0.015 0.000 1.025 124 G CA 1.341 46.450 45.100 0.016 0.000 0.769 124 G HN 1.008 nan 8.290 nan 0.000 0.507 125 V N -4.861 115.059 119.914 0.010 0.000 3.415 125 V HA 0.508 4.628 4.120 0.001 0.000 0.204 125 V C 1.289 177.382 176.094 -0.002 0.000 1.365 125 V CA 1.243 63.547 62.300 0.006 0.000 1.310 125 V CB -0.064 31.762 31.823 0.004 0.000 1.231 125 V HN 0.653 nan 8.190 nan 0.000 0.538 126 S N 1.650 117.350 115.700 -0.000 0.000 2.562 126 S HA 0.458 4.928 4.470 0.001 0.000 0.281 126 S C 0.023 174.626 174.600 0.004 0.000 1.333 126 S CA -0.018 58.181 58.200 -0.002 0.000 1.052 126 S CB 0.516 63.720 63.200 0.007 0.000 0.884 126 S HN 0.750 nan 8.310 nan 0.000 0.506 127 c N 1.793 120.393 118.600 0.001 0.000 2.399 127 c HA 0.893 5.463 4.570 0.001 0.000 0.348 127 c C 0.748 174.925 174.090 0.143 0.000 1.183 127 c CA -0.716 55.646 56.329 0.055 0.000 2.023 127 c CB 1.368 43.883 42.510 0.009 0.000 2.361 127 c HN 0.834 nan 8.230 nan 0.000 0.521 128 T N 2.419 117.090 114.554 0.196 0.000 2.952 128 T HA 0.533 4.883 4.350 0.001 0.000 0.305 128 T C -2.950 171.791 174.700 0.068 0.000 1.064 128 T CA -0.957 61.233 62.100 0.150 0.000 1.008 128 T CB 1.536 70.435 68.868 0.052 0.000 1.078 128 T HN 0.537 nan 8.240 nan 0.000 0.459 129 P HA 0.174 nan 4.420 nan 0.000 0.268 129 P C 0.532 177.689 177.300 -0.238 0.000 1.204 129 P CA -0.020 62.796 63.100 -0.473 0.000 0.768 129 P CB 0.635 32.033 31.700 -0.504 0.000 0.842 130 T N -1.165 113.257 114.554 -0.221 0.000 3.054 130 T HA 0.261 4.612 4.350 0.001 0.000 0.255 130 T C 0.785 175.410 174.700 -0.124 0.000 1.035 130 T CA -0.096 61.931 62.100 -0.122 0.000 0.941 130 T CB -0.451 68.377 68.868 -0.067 0.000 1.026 130 T HN 0.289 nan 8.240 nan 0.000 0.533 131 V N -1.767 118.043 119.914 -0.174 0.000 3.302 131 V HA 0.624 4.745 4.120 0.001 0.000 0.304 131 V C 1.181 177.164 176.094 -0.184 0.000 1.209 131 V CA -0.880 61.334 62.300 -0.144 0.000 1.032 131 V CB 1.582 33.343 31.823 -0.103 0.000 1.219 131 V HN 0.095 nan 8.190 nan 0.000 0.469 132 E N -1.232 118.857 120.200 -0.185 0.000 2.110 132 E HA 0.176 4.526 4.350 0.001 0.000 0.193 132 E C -0.386 175.917 176.600 -0.494 0.000 0.950 132 E CA 0.288 56.487 56.400 -0.334 0.000 0.840 132 E CB 0.368 29.889 29.700 -0.298 0.000 0.809 132 E HN 0.734 nan 8.360 nan 0.000 0.465 133 Y N 1.697 121.959 120.300 -0.064 0.000 2.805 133 Y HA 0.314 4.864 4.550 0.000 0.000 0.339 133 Y C -2.230 173.627 175.900 -0.071 0.000 1.012 133 Y CA -2.879 55.188 58.100 -0.055 0.000 1.262 133 Y CB 0.942 39.384 38.460 -0.031 0.000 1.100 133 Y HN 0.057 nan 8.280 nan 0.000 0.559 134 P HA 0.168 nan 4.420 nan 0.000 0.280 134 P C -0.033 177.284 177.300 0.028 0.000 1.244 134 P CA -0.473 62.547 63.100 -0.134 0.000 0.784 134 P CB 0.688 32.099 31.700 -0.482 0.000 0.913 135 C N 0.986 120.332 119.300 0.076 0.000 2.634 135 C HA 0.520 4.980 4.460 0.001 0.000 0.417 135 C C 1.467 176.504 174.990 0.078 0.000 1.334 135 C CA 0.567 59.616 59.018 0.052 0.000 1.829 135 C CB -1.287 26.427 27.740 -0.043 0.000 2.665 135 C HN 1.039 nan 8.230 nan 0.000 0.614 136 G N 2.534 111.356 108.800 0.037 0.000 2.137 136 G HA2 -0.160 3.801 3.960 0.001 0.000 0.237 136 G HA3 -0.160 3.801 3.960 0.001 0.000 0.237 136 G C -0.270 174.665 174.900 0.057 0.000 1.002 136 G CA 0.468 45.581 45.100 0.022 0.000 0.702 136 G HN 0.989 nan 8.290 nan 0.000 0.515 137 K N -0.673 119.775 120.400 0.081 0.000 2.435 137 K HA 0.711 5.031 4.320 0.001 0.000 0.251 137 K C -0.536 176.104 176.600 0.067 0.000 0.954 137 K CA -1.066 55.268 56.287 0.078 0.000 0.820 137 K CB 2.254 34.815 32.500 0.102 0.000 1.292 137 K HN 0.101 nan 8.250 nan 0.000 0.436 138 I N 3.370 123.972 120.570 0.055 0.000 2.371 138 I HA 0.177 4.347 4.170 0.001 0.000 0.282 138 I C -1.874 174.278 176.117 0.057 0.000 1.031 138 I CA -2.275 59.053 61.300 0.045 0.000 1.180 138 I CB 1.433 39.449 38.000 0.027 0.000 1.336 138 I HN 0.331 nan 8.210 nan 0.000 0.467 139 P HA -0.200 nan 4.420 nan 0.000 0.215 139 P C 1.843 179.183 177.300 0.068 0.000 1.157 139 P CA 1.324 64.490 63.100 0.111 0.000 0.868 139 P CB 0.159 31.982 31.700 0.205 0.000 0.788 140 I N -2.655 117.943 120.570 0.048 0.000 2.423 140 I HA -0.192 3.979 4.170 0.001 0.000 0.254 140 I C 1.655 177.788 176.117 0.027 0.000 1.151 140 I CA 1.721 63.041 61.300 0.033 0.000 1.421 140 I CB -0.584 37.428 38.000 0.021 0.000 1.079 140 I HN -0.150 nan 8.210 nan 0.000 0.431 141 L N 0.549 121.788 121.223 0.027 0.000 2.492 141 L HA 0.144 4.485 4.340 0.001 0.000 0.223 141 L C 1.375 178.259 176.870 0.022 0.000 1.132 141 L CA -0.010 54.843 54.840 0.022 0.000 0.850 141 L CB -0.447 41.623 42.059 0.019 0.000 0.966 141 L HN 0.264 nan 8.230 nan 0.000 0.454 142 E N 0.000 120.217 120.200 0.028 0.000 2.725 142 E HA 0.000 4.351 4.350 0.001 0.000 0.291 142 E CA 0.000 56.414 56.400 0.023 0.000 0.976 142 E CB 0.000 29.716 29.700 0.026 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440