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 3cd6_1_Z DATA FIRST_RESID 34 DATA SEQUENCE SSGRFGARYG RVSRRRVAEI ESEMNEDHAC PNCGEDRVDR QGTGIWQCSY DATA SEQUENCE CDYKFTGGSY KPETPGGKTV RRS 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 34 S HA 0.000 nan 4.470 nan 0.000 0.000 34 S C 0.000 174.559 174.600 -0.068 0.000 0.000 34 S CA 0.000 58.181 58.200 -0.032 0.000 0.000 34 S CB 0.000 63.185 63.200 -0.025 0.000 0.000 35 S N 1.415 117.109 115.700 -0.010 0.000 2.583 35 S HA 0.250 4.720 4.470 0.000 0.000 0.239 35 S C 1.618 176.252 174.600 0.056 0.000 0.966 35 S CA 0.295 58.513 58.200 0.030 0.000 0.973 35 S CB 0.414 63.748 63.200 0.223 0.000 0.794 35 S HN 0.606 nan 8.310 nan 0.000 0.463 36 G N 2.406 111.205 108.800 -0.002 0.000 2.744 36 G HA2 -0.132 3.828 3.960 0.000 0.000 0.211 36 G HA3 -0.132 3.828 3.960 0.000 0.000 0.211 36 G C 1.430 176.330 174.900 0.001 0.000 1.143 36 G CA -0.071 45.041 45.100 0.020 0.000 0.788 36 G HN 0.607 nan 8.290 nan 0.000 0.534 37 R N -0.894 119.551 120.500 -0.093 0.000 2.200 37 R HA 0.225 4.565 4.340 0.000 0.000 0.208 37 R C 1.473 177.753 176.300 -0.033 0.000 1.033 37 R CA 0.327 56.345 56.100 -0.137 0.000 1.000 37 R CB -0.474 29.645 30.300 -0.301 0.000 0.906 37 R HN 0.343 nan 8.270 nan 0.000 0.462 38 F N 1.928 121.937 119.950 0.099 0.000 2.811 38 F HA 0.208 4.735 4.527 0.000 0.000 0.301 38 F C 1.550 177.465 175.800 0.192 0.000 1.151 38 F CA 0.121 58.252 58.000 0.217 0.000 1.412 38 F CB 0.360 39.518 39.000 0.263 0.000 1.113 38 F HN 0.382 nan 8.300 nan 0.000 0.579 39 G N 1.126 110.073 108.800 0.244 0.000 2.569 39 G HA2 -0.280 3.680 3.960 0.000 0.000 0.259 39 G HA3 -0.280 3.680 3.960 0.000 0.000 0.259 39 G C 0.407 175.351 174.900 0.074 0.000 1.263 39 G CA -0.243 44.928 45.100 0.118 0.000 0.928 39 G HN 0.470 nan 8.290 nan 0.000 0.572 40 A N 0.201 123.024 122.820 0.005 0.000 2.734 40 A HA 0.624 4.944 4.320 0.000 0.000 0.279 40 A C 1.163 178.691 177.584 -0.093 0.000 1.386 40 A CA 0.875 52.898 52.037 -0.023 0.000 0.987 40 A CB -0.231 18.756 19.000 -0.022 0.000 1.041 40 A HN 0.650 nan 8.150 nan 0.000 0.569 41 R N -2.685 117.711 120.500 -0.173 0.000 3.084 41 R HA 0.638 4.978 4.340 0.000 0.000 0.234 41 R C 0.114 176.212 176.300 -0.337 0.000 1.433 41 R CA -0.639 55.206 56.100 -0.425 0.000 1.053 41 R CB 0.280 30.020 30.300 -0.934 0.000 1.449 41 R HN 0.280 nan 8.270 nan 0.000 0.505 42 Y N -0.929 119.337 120.300 -0.057 0.000 2.818 42 Y HA -0.374 4.176 4.550 -0.000 0.000 0.487 42 Y C 0.947 176.808 175.900 -0.064 0.000 1.146 42 Y CA 1.435 59.478 58.100 -0.095 0.000 2.839 42 Y CB -1.676 36.666 38.460 -0.198 0.000 0.893 42 Y HN 1.010 nan 8.280 nan 0.000 0.545 43 G N -0.585 108.262 108.800 0.078 0.000 2.663 43 G HA2 -0.114 3.846 3.960 0.000 0.000 0.686 43 G HA3 -0.114 3.846 3.960 0.000 0.000 0.686 43 G C 0.088 175.020 174.900 0.053 0.000 1.288 43 G CA -0.158 44.970 45.100 0.047 0.000 0.836 43 G HN 0.377 nan 8.290 nan 0.000 0.584 44 R N -0.465 120.057 120.500 0.035 0.000 2.196 44 R HA -0.173 4.167 4.340 0.000 0.000 0.234 44 R C 2.701 179.018 176.300 0.029 0.000 1.113 44 R CA 2.516 58.636 56.100 0.032 0.000 0.899 44 R CB -0.971 29.343 30.300 0.022 0.000 0.863 44 R HN 0.483 nan 8.270 nan 0.000 0.430 45 V N 0.693 120.618 119.914 0.018 0.000 2.469 45 V HA -0.237 3.883 4.120 0.000 0.000 0.251 45 V C 2.113 178.206 176.094 -0.003 0.000 1.064 45 V CA 2.004 64.309 62.300 0.008 0.000 1.066 45 V CB -0.332 31.494 31.823 0.004 0.000 0.667 45 V HN 0.379 nan 8.190 nan 0.000 0.461 46 S N -0.457 115.238 115.700 -0.007 0.000 2.522 46 S HA -0.073 4.397 4.470 0.000 0.000 0.227 46 S C 1.840 176.412 174.600 -0.048 0.000 0.986 46 S CA 1.145 59.312 58.200 -0.054 0.000 0.929 46 S CB -0.147 63.011 63.200 -0.069 0.000 0.769 46 S HN 0.817 nan 8.310 nan 0.000 0.529 47 R N 0.247 120.765 120.500 0.030 0.000 2.369 47 R HA 0.359 4.699 4.340 0.000 0.000 0.210 47 R C 1.960 178.306 176.300 0.076 0.000 0.881 47 R CA -0.210 55.950 56.100 0.100 0.000 1.031 47 R CB -0.162 30.236 30.300 0.164 0.000 1.184 47 R HN 0.084 nan 8.270 nan 0.000 0.581 48 R N 1.314 121.840 120.500 0.044 0.000 2.100 48 R HA 0.163 4.503 4.340 0.000 0.000 0.220 48 R C 1.292 177.604 176.300 0.021 0.000 1.091 48 R CA 0.738 56.858 56.100 0.033 0.000 0.986 48 R CB 0.218 30.534 30.300 0.026 0.000 0.888 48 R HN 0.112 nan 8.270 nan 0.000 0.444 49 R N -0.063 120.442 120.500 0.008 0.000 2.363 49 R HA 0.088 4.428 4.340 0.000 0.000 0.236 49 R C 0.719 177.000 176.300 -0.032 0.000 0.966 49 R CA -0.071 56.025 56.100 -0.008 0.000 1.100 49 R CB 0.743 31.035 30.300 -0.013 0.000 1.125 49 R HN 0.119 nan 8.270 nan 0.000 0.514 50 V N -1.608 118.300 119.914 -0.009 0.000 3.251 50 V HA 0.117 4.237 4.120 0.000 0.000 0.239 50 V C 1.721 177.822 176.094 0.011 0.000 1.332 50 V CA 0.983 63.278 62.300 -0.010 0.000 1.224 50 V CB 0.816 32.684 31.823 0.075 0.000 1.004 50 V HN 0.262 nan 8.190 nan 0.000 0.464 51 A N 0.233 123.074 122.820 0.034 0.000 1.930 51 A HA -0.116 4.204 4.320 0.000 0.000 0.215 51 A C 1.965 179.564 177.584 0.026 0.000 1.176 51 A CA 1.664 53.719 52.037 0.031 0.000 0.632 51 A CB -0.251 18.774 19.000 0.041 0.000 0.819 51 A HN 0.573 nan 8.150 nan 0.000 0.445 52 E N -0.368 119.847 120.200 0.026 0.000 2.152 52 E HA -0.009 4.341 4.350 0.000 0.000 0.192 52 E C 1.648 178.273 176.600 0.043 0.000 0.983 52 E CA 0.771 57.191 56.400 0.032 0.000 0.818 52 E CB -0.142 29.576 29.700 0.030 0.000 0.758 52 E HN 0.654 nan 8.360 nan 0.000 0.467 53 I N 1.043 121.628 120.570 0.025 0.000 2.761 53 I HA -0.129 4.041 4.170 0.000 0.000 0.261 53 I C 1.192 177.341 176.117 0.054 0.000 1.198 53 I CA 0.891 62.208 61.300 0.029 0.000 1.482 53 I CB 0.081 38.046 38.000 -0.059 0.000 1.100 53 I HN 0.006 nan 8.210 nan 0.000 0.445 54 E N -0.412 119.808 120.200 0.034 0.000 2.499 54 E HA 0.095 4.445 4.350 0.000 0.000 0.207 54 E C 1.071 177.705 176.600 0.057 0.000 1.034 54 E CA -0.077 56.351 56.400 0.047 0.000 1.098 54 E CB 0.591 30.293 29.700 0.004 0.000 1.148 54 E HN 0.133 nan 8.360 nan 0.000 0.447 55 S N -0.087 115.657 115.700 0.073 0.000 2.727 55 S HA 0.039 4.509 4.470 0.000 0.000 0.249 55 S C 1.288 175.943 174.600 0.092 0.000 1.079 55 S CA -0.174 58.064 58.200 0.064 0.000 0.912 55 S CB 0.427 63.653 63.200 0.044 0.000 0.861 55 S HN 0.167 nan 8.310 nan 0.000 0.484 56 E N 0.288 120.566 120.200 0.130 0.000 2.479 56 E HA 0.177 4.527 4.350 0.000 0.000 0.193 56 E C 1.322 178.117 176.600 0.325 0.000 1.049 56 E CA 0.037 56.555 56.400 0.196 0.000 0.870 56 E CB 0.161 29.959 29.700 0.163 0.000 0.944 56 E HN 0.549 nan 8.360 nan 0.000 0.492 57 M N -0.028 119.748 119.600 0.294 0.000 2.738 57 M HA 0.077 4.557 4.480 0.000 0.000 0.256 57 M C 0.649 177.175 176.300 0.376 0.000 1.253 57 M CA 0.656 56.206 55.300 0.416 0.000 1.223 57 M CB 0.577 33.383 32.600 0.342 0.000 1.263 57 M HN -0.128 nan 8.290 nan 0.000 0.521 58 N N 1.787 120.617 118.700 0.216 0.000 2.413 58 N HA 0.031 4.771 4.740 0.000 0.000 0.207 58 N C -0.624 174.942 175.510 0.095 0.000 1.206 58 N CA 0.254 53.392 53.050 0.145 0.000 0.832 58 N CB -0.164 38.373 38.487 0.083 0.000 1.037 58 N HN 0.526 nan 8.380 nan 0.000 0.467 59 E N 0.444 120.694 120.200 0.084 0.000 2.283 59 E HA 0.108 4.458 4.350 0.000 0.000 0.271 59 E C -0.957 175.510 176.600 -0.221 0.000 1.031 59 E CA -0.610 55.719 56.400 -0.119 0.000 0.868 59 E CB 0.891 30.442 29.700 -0.249 0.000 1.094 59 E HN -0.057 nan 8.360 nan 0.000 0.401 60 D N 2.753 123.012 120.400 -0.234 0.000 2.422 60 D HA 0.136 4.776 4.640 0.000 0.000 0.227 60 D C -0.611 175.560 176.300 -0.216 0.000 1.190 60 D CA 0.015 53.934 54.000 -0.135 0.000 0.905 60 D CB 0.109 40.876 40.800 -0.056 0.000 1.034 60 D HN 0.346 nan 8.370 nan 0.000 0.507 61 H N 0.195 119.294 119.070 0.048 0.000 2.508 61 H HA 0.515 5.071 4.556 0.000 0.000 0.344 61 H C 0.134 175.477 175.328 0.025 0.000 1.192 61 H CA -0.884 55.176 56.048 0.020 0.000 1.290 61 H CB 1.323 31.081 29.762 -0.008 0.000 1.571 61 H HN 0.290 nan 8.280 nan 0.000 0.555 62 A N 1.107 124.005 122.820 0.129 0.000 2.440 62 A HA 0.192 4.512 4.320 0.000 0.000 0.251 62 A C 0.248 177.846 177.584 0.024 0.000 1.089 62 A CA -0.264 51.802 52.037 0.049 0.000 0.779 62 A CB -0.124 18.883 19.000 0.013 0.000 1.022 62 A HN 0.700 nan 8.150 nan 0.000 0.492 63 C N 3.948 123.248 119.300 -0.001 0.000 2.350 63 C HA 0.520 4.980 4.460 0.000 0.000 0.348 63 C C -0.842 174.062 174.990 -0.143 0.000 1.260 63 C CA -1.195 57.784 59.018 -0.065 0.000 1.966 63 C CB 0.591 28.351 27.740 0.034 0.000 2.380 63 C HN 0.837 nan 8.230 nan 0.000 0.535 64 P HA -0.068 nan 4.420 nan 0.000 0.221 64 P C 0.750 177.879 177.300 -0.285 0.000 1.145 64 P CA 1.363 64.319 63.100 -0.239 0.000 0.795 64 P CB 0.168 31.730 31.700 -0.231 0.000 0.775 65 N N -1.172 117.300 118.700 -0.379 0.000 2.197 65 N HA -0.041 4.699 4.740 0.000 0.000 0.184 65 N C 1.262 176.686 175.510 -0.144 0.000 1.030 65 N CA 0.975 53.821 53.050 -0.341 0.000 0.851 65 N CB -0.854 37.354 38.487 -0.466 0.000 1.003 65 N HN 0.309 nan 8.380 nan 0.000 0.430 66 C N -2.648 116.612 119.300 -0.067 0.000 2.522 66 C HA 0.873 5.333 4.460 0.000 0.000 0.301 66 C C 1.604 176.567 174.990 -0.045 0.000 2.987 66 C CA -0.153 58.858 59.018 -0.012 0.000 1.903 66 C CB 0.708 28.495 27.740 0.078 0.000 2.744 66 C HN 0.291 nan 8.230 nan 0.000 0.376 67 G N -0.219 108.549 108.800 -0.053 0.000 3.695 67 G HA2 0.433 4.393 3.960 0.000 0.000 0.277 67 G HA3 0.433 4.393 3.960 0.000 0.000 0.277 67 G C -0.152 174.706 174.900 -0.071 0.000 1.001 67 G CA 0.093 45.159 45.100 -0.057 0.000 0.837 67 G HN 0.692 nan 8.290 nan 0.000 0.492 68 E N 0.178 120.317 120.200 -0.101 0.000 2.345 68 E HA 0.362 4.712 4.350 0.000 0.000 0.259 68 E C 0.295 176.865 176.600 -0.050 0.000 1.117 68 E CA -0.250 56.077 56.400 -0.122 0.000 0.913 68 E CB 1.085 30.629 29.700 -0.261 0.000 1.057 68 E HN 0.033 nan 8.360 nan 0.000 0.432 69 D N 0.304 120.679 120.400 -0.042 0.000 2.317 69 D HA -0.037 4.603 4.640 0.000 0.000 0.211 69 D C -0.201 176.126 176.300 0.044 0.000 0.966 69 D CA 0.401 54.399 54.000 -0.003 0.000 0.876 69 D CB 0.083 40.869 40.800 -0.023 0.000 0.927 69 D HN 0.090 nan 8.370 nan 0.000 0.519 70 R N 0.886 121.415 120.500 0.048 0.000 2.586 70 R HA 0.169 4.509 4.340 0.000 0.000 0.346 70 R C -0.985 175.440 176.300 0.208 0.000 1.044 70 R CA 0.172 56.340 56.100 0.114 0.000 1.004 70 R CB 0.003 30.369 30.300 0.111 0.000 0.968 70 R HN -0.046 nan 8.270 nan 0.000 0.438 71 V N 3.927 123.985 119.914 0.240 0.000 2.488 71 V HA 0.194 4.314 4.120 0.000 0.000 0.293 71 V C -0.599 175.715 176.094 0.367 0.000 1.027 71 V CA -0.788 61.731 62.300 0.366 0.000 0.862 71 V CB 1.901 33.975 31.823 0.418 0.000 1.008 71 V HN 0.623 nan 8.190 nan 0.000 0.428 72 D N 3.173 123.779 120.400 0.343 0.000 2.350 72 D HA 0.506 5.146 4.640 0.000 0.000 0.238 72 D C -0.337 176.048 176.300 0.142 0.000 0.989 72 D CA -0.651 53.486 54.000 0.229 0.000 0.921 72 D CB 2.584 43.456 40.800 0.120 0.000 1.297 72 D HN 0.333 nan 8.370 nan 0.000 0.490 73 R N 0.508 120.929 120.500 -0.131 0.000 2.536 73 R HA 0.210 4.550 4.340 0.000 0.000 0.279 73 R C 0.330 176.390 176.300 -0.400 0.000 1.001 73 R CA -0.277 55.441 56.100 -0.636 0.000 1.027 73 R CB 0.983 30.800 30.300 -0.805 0.000 1.096 73 R HN 0.282 nan 8.270 nan 0.000 0.502 74 Q N 0.379 119.891 119.800 -0.480 0.000 2.288 74 Q HA 0.289 4.629 4.340 0.000 0.000 0.256 74 Q C 0.197 176.031 176.000 -0.276 0.000 0.835 74 Q CA 0.581 56.209 55.803 -0.290 0.000 0.958 74 Q CB 2.004 30.606 28.738 -0.227 0.000 1.125 74 Q HN 0.887 nan 8.270 nan 0.000 0.513 75 G N -0.381 108.193 108.800 -0.377 0.000 2.364 75 G HA2 0.121 4.081 3.960 0.000 0.000 0.286 75 G HA3 0.121 4.081 3.960 0.000 0.000 0.286 75 G C -1.280 173.423 174.900 -0.327 0.000 1.241 75 G CA -0.573 44.360 45.100 -0.279 0.000 0.887 75 G HN -0.161 nan 8.290 nan 0.000 0.484 76 T N 1.473 115.898 114.554 -0.216 0.000 2.848 76 T HA 0.440 4.790 4.350 0.000 0.000 0.283 76 T C 1.451 176.027 174.700 -0.207 0.000 0.919 76 T CA 1.690 63.670 62.100 -0.199 0.000 1.071 76 T CB 0.067 68.862 68.868 -0.122 0.000 0.912 76 T HN 2.233 nan 8.240 nan 0.000 0.570 77 G N 3.680 112.339 108.800 -0.236 0.000 2.225 77 G HA2 -0.239 3.721 3.960 0.000 0.000 0.254 77 G HA3 -0.239 3.721 3.960 0.000 0.000 0.254 77 G C 0.187 174.998 174.900 -0.147 0.000 0.988 77 G CA -0.443 44.597 45.100 -0.101 0.000 0.625 77 G HN 0.694 nan 8.290 nan 0.000 0.527 78 I N 0.520 120.876 120.570 -0.356 0.000 2.312 78 I HA 0.511 4.681 4.170 0.000 0.000 0.291 78 I C 0.201 175.906 176.117 -0.686 0.000 1.031 78 I CA -0.670 60.411 61.300 -0.366 0.000 1.293 78 I CB 0.363 38.201 38.000 -0.269 0.000 1.403 78 I HN 0.123 nan 8.210 nan 0.000 0.484 79 W N 5.083 126.085 121.300 -0.498 0.000 2.719 79 W HA 0.667 5.327 4.660 -0.000 0.000 0.352 79 W C -0.154 176.017 176.519 -0.580 0.000 1.085 79 W CA -0.406 56.533 57.345 -0.676 0.000 1.187 79 W CB 1.312 30.001 29.460 -1.286 0.000 1.417 79 W HN 0.341 nan 8.180 nan 0.000 0.557 80 Q N 0.875 120.652 119.800 -0.039 0.000 2.435 80 Q HA 0.461 4.801 4.340 0.000 0.000 0.282 80 Q C -1.647 174.582 176.000 0.382 0.000 1.020 80 Q CA -0.758 55.149 55.803 0.174 0.000 0.820 80 Q CB 2.553 31.335 28.738 0.074 0.000 1.436 80 Q HN 0.652 nan 8.270 nan 0.000 0.395 81 C N 2.164 121.723 119.300 0.432 0.000 2.273 81 C HA 0.416 4.876 4.460 0.000 0.000 0.328 81 C C 1.617 176.776 174.990 0.281 0.000 1.275 81 C CA 0.111 59.366 59.018 0.394 0.000 1.704 81 C CB -0.113 27.887 27.740 0.433 0.000 2.326 81 C HN 0.928 nan 8.230 nan 0.000 0.517 82 S N 4.171 120.016 115.700 0.241 0.000 2.507 82 S HA -0.152 4.318 4.470 0.000 0.000 0.235 82 S C 1.307 176.039 174.600 0.221 0.000 0.988 82 S CA 0.769 59.083 58.200 0.190 0.000 0.944 82 S CB -0.398 62.895 63.200 0.155 0.000 0.762 82 S HN 0.934 nan 8.310 nan 0.000 0.526 83 Y N 2.569 122.929 120.300 0.100 0.000 2.144 83 Y HA 0.020 4.570 4.550 0.000 0.000 0.279 83 Y C 2.442 178.386 175.900 0.073 0.000 1.099 83 Y CA 0.868 59.013 58.100 0.074 0.000 1.087 83 Y CB -0.819 37.679 38.460 0.063 0.000 1.007 83 Y HN 0.492 nan 8.280 nan 0.000 0.482 84 C N 0.326 119.627 119.300 0.002 0.000 2.589 84 C HA 0.343 4.803 4.460 0.000 0.000 0.307 84 C C 0.215 175.240 174.990 0.059 0.000 1.328 84 C CA -0.259 58.702 59.018 -0.094 0.000 1.742 84 C CB -1.419 26.261 27.740 -0.100 0.000 2.037 84 C HN 0.656 nan 8.230 nan 0.000 0.592 85 D N -1.246 119.219 120.400 0.109 0.000 3.039 85 D HA -0.254 4.386 4.640 0.000 0.000 0.222 85 D C -0.204 176.218 176.300 0.203 0.000 1.179 85 D CA 1.201 55.278 54.000 0.129 0.000 0.880 85 D CB -1.539 39.303 40.800 0.071 0.000 1.115 85 D HN 0.800 nan 8.370 nan 0.000 0.416 86 Y N 1.959 122.332 120.300 0.122 0.000 2.730 86 Y HA 0.141 4.691 4.550 0.000 0.000 0.354 86 Y C 0.662 176.739 175.900 0.295 0.000 1.139 86 Y CA 0.101 58.300 58.100 0.165 0.000 1.516 86 Y CB 0.192 38.728 38.460 0.126 0.000 1.204 86 Y HN -0.172 nan 8.280 nan 0.000 0.520 87 K N 8.083 128.470 120.400 -0.023 0.000 2.267 87 K HA 0.275 4.595 4.320 0.000 0.000 0.282 87 K C -1.079 175.419 176.600 -0.170 0.000 1.078 87 K CA -0.361 55.896 56.287 -0.050 0.000 0.903 87 K CB 0.125 32.601 32.500 -0.039 0.000 1.111 87 K HN 0.614 nan 8.250 nan 0.000 0.475 88 F N 0.032 119.796 119.950 -0.309 0.000 2.639 88 F HA 0.577 5.104 4.527 0.000 0.000 0.339 88 F C -0.216 175.571 175.800 -0.022 0.000 1.071 88 F CA -1.134 56.699 58.000 -0.278 0.000 0.994 88 F CB 0.881 39.641 39.000 -0.399 0.000 1.341 88 F HN 0.261 nan 8.300 nan 0.000 0.498 89 T N -0.829 113.808 114.554 0.138 0.000 2.829 89 T HA 0.832 5.182 4.350 0.000 0.000 0.282 89 T C -0.234 174.562 174.700 0.160 0.000 0.990 89 T CA -0.195 61.961 62.100 0.093 0.000 1.028 89 T CB 1.067 69.978 68.868 0.072 0.000 0.951 89 T HN 1.316 nan 8.240 nan 0.000 0.460 90 G N 0.436 109.317 108.800 0.135 0.000 2.606 90 G HA2 0.645 4.605 3.960 0.000 0.000 0.300 90 G HA3 0.645 4.605 3.960 0.000 0.000 0.300 90 G C -0.169 174.771 174.900 0.066 0.000 1.360 90 G CA -0.537 44.578 45.100 0.025 0.000 0.783 90 G HN 0.927 nan 8.290 nan 0.000 0.484 91 G N -0.184 108.595 108.800 -0.034 0.000 2.380 91 G HA2 0.388 4.348 3.960 0.000 0.000 0.242 91 G HA3 0.388 4.348 3.960 0.000 0.000 0.242 91 G C 1.298 176.262 174.900 0.107 0.000 1.298 91 G CA 0.994 46.090 45.100 -0.006 0.000 0.878 91 G HN 1.094 nan 8.290 nan 0.000 0.542 92 S N 1.721 117.368 115.700 -0.089 0.000 2.408 92 S HA -0.257 4.213 4.470 0.000 0.000 0.241 92 S C 1.644 176.057 174.600 -0.311 0.000 1.080 92 S CA 2.399 60.379 58.200 -0.366 0.000 1.109 92 S CB -0.323 62.363 63.200 -0.856 0.000 0.966 92 S HN 0.703 nan 8.310 nan 0.000 0.449 93 Y N 0.170 120.636 120.300 0.277 0.000 2.444 93 Y HA 0.344 4.894 4.550 -0.000 0.000 0.252 93 Y C 0.323 176.458 175.900 0.392 0.000 1.091 93 Y CA -0.595 57.697 58.100 0.321 0.000 1.276 93 Y CB 0.459 39.016 38.460 0.161 0.000 1.170 93 Y HN 0.152 nan 8.280 nan 0.000 0.517 94 K N 0.374 120.917 120.400 0.238 0.000 2.471 94 K HA 0.342 4.662 4.320 0.000 0.000 0.252 94 K C -2.671 173.582 176.600 -0.578 0.000 0.938 94 K CA -2.224 53.953 56.287 -0.183 0.000 0.796 94 K CB 2.095 34.536 32.500 -0.099 0.000 1.161 94 K HN -0.334 nan 8.250 nan 0.000 0.425 95 P HA -0.248 nan 4.420 nan 0.000 0.219 95 P C -0.727 176.282 177.300 -0.486 0.000 1.144 95 P CA 1.308 63.643 63.100 -1.276 0.000 0.806 95 P CB 0.280 31.305 31.700 -1.126 0.000 0.771 96 E N -0.561 119.421 120.200 -0.364 0.000 2.260 96 E HA 0.251 4.601 4.350 0.000 0.000 0.266 96 E C -0.275 176.245 176.600 -0.133 0.000 0.887 96 E CA -0.565 55.727 56.400 -0.180 0.000 0.777 96 E CB 1.759 31.375 29.700 -0.139 0.000 1.205 96 E HN -0.022 nan 8.360 nan 0.000 0.414 97 T N -0.336 114.170 114.554 -0.079 0.000 2.918 97 T HA 0.287 4.637 4.350 0.000 0.000 0.283 97 T C -1.991 172.690 174.700 -0.031 0.000 1.001 97 T CA -1.876 60.197 62.100 -0.045 0.000 1.041 97 T CB 1.491 70.343 68.868 -0.027 0.000 1.028 97 T HN 0.072 nan 8.240 nan 0.000 0.511 98 P HA 0.076 nan 4.420 nan 0.000 0.222 98 P C 1.523 178.818 177.300 -0.008 0.000 1.147 98 P CA 0.777 63.870 63.100 -0.011 0.000 0.790 98 P CB -0.205 31.494 31.700 -0.003 0.000 0.780 99 G N -1.083 107.712 108.800 -0.007 0.000 2.744 99 G HA2 0.001 3.961 3.960 0.000 0.000 0.211 99 G HA3 0.001 3.961 3.960 0.000 0.000 0.211 99 G C 1.502 176.398 174.900 -0.006 0.000 1.146 99 G CA 0.500 45.597 45.100 -0.005 0.000 0.787 99 G HN 0.338 nan 8.290 nan 0.000 0.534 100 G N 0.461 109.254 108.800 -0.011 0.000 2.777 100 G HA2 0.044 4.004 3.960 0.000 0.000 0.211 100 G HA3 0.044 4.004 3.960 0.000 0.000 0.211 100 G C 1.548 176.441 174.900 -0.011 0.000 1.149 100 G CA 0.205 45.299 45.100 -0.011 0.000 0.785 100 G HN 0.434 nan 8.290 nan 0.000 0.536 101 K N -0.059 120.332 120.400 -0.015 0.000 2.352 101 K HA 0.071 4.391 4.320 0.000 0.000 0.194 101 K C 1.980 178.574 176.600 -0.009 0.000 1.038 101 K CA 0.543 56.821 56.287 -0.015 0.000 1.023 101 K CB 0.389 32.878 32.500 -0.018 0.000 0.840 101 K HN 0.090 nan 8.250 nan 0.000 0.519 102 T N 0.763 115.313 114.554 -0.007 0.000 3.088 102 T HA -0.019 4.331 4.350 0.000 0.000 0.259 102 T C 1.815 176.513 174.700 -0.002 0.000 1.122 102 T CA 0.485 62.582 62.100 -0.004 0.000 1.095 102 T CB 0.105 68.971 68.868 -0.003 0.000 0.930 102 T HN -0.077 nan 8.240 nan 0.000 0.508 103 V N 1.570 121.483 119.914 -0.002 0.000 2.548 103 V HA -0.110 4.010 4.120 0.000 0.000 0.249 103 V C 2.539 178.633 176.094 0.000 0.000 1.055 103 V CA 1.355 63.656 62.300 0.001 0.000 1.065 103 V CB -0.549 31.277 31.823 0.004 0.000 0.681 103 V HN 0.388 nan 8.190 nan 0.000 0.462 104 R N -0.020 120.478 120.500 -0.003 0.000 2.075 104 R HA -0.084 4.256 4.340 0.000 0.000 0.232 104 R C 2.566 178.863 176.300 -0.004 0.000 1.126 104 R CA 1.294 57.391 56.100 -0.004 0.000 0.963 104 R CB -0.384 29.911 30.300 -0.008 0.000 0.858 104 R HN 0.445 nan 8.270 nan 0.000 0.435 105 R N 0.859 121.356 120.500 -0.004 0.000 2.143 105 R HA -0.151 4.189 4.340 0.000 0.000 0.239 105 R C 1.461 177.759 176.300 -0.003 0.000 1.126 105 R CA 1.930 58.027 56.100 -0.004 0.000 0.927 105 R CB -0.529 29.769 30.300 -0.003 0.000 0.860 105 R HN 0.284 nan 8.270 nan 0.000 0.433 106 S N 0.000 115.699 115.700 -0.002 0.000 2.498 106 S HA 0.000 4.470 4.470 0.000 0.000 0.327 106 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 106 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 106 S HN 0.000 nan 8.310 nan 0.000 0.517