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 3g6e_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 0.000 174.520 174.600 -0.133 0.000 0.000 34 S CA 0.000 58.159 58.200 -0.069 0.000 0.000 34 S CB 0.000 63.165 63.200 -0.058 0.000 0.000 35 S N 1.610 117.247 115.700 -0.105 0.000 2.537 35 S HA 0.436 4.906 4.470 0.000 0.000 0.246 35 S C 1.446 175.994 174.600 -0.087 0.000 1.036 35 S CA 0.082 58.181 58.200 -0.168 0.000 1.041 35 S CB 0.356 63.580 63.200 0.041 0.000 0.799 35 S HN 0.717 nan 8.310 nan 0.000 0.456 36 G N 2.293 111.040 108.800 -0.089 0.000 2.650 36 G HA2 -0.117 3.843 3.960 0.000 0.000 0.214 36 G HA3 -0.117 3.843 3.960 0.000 0.000 0.214 36 G C 1.428 176.308 174.900 -0.034 0.000 1.136 36 G CA -0.150 44.932 45.100 -0.030 0.000 0.789 36 G HN 0.614 nan 8.290 nan 0.000 0.536 37 R N -0.819 119.601 120.500 -0.134 0.000 2.236 37 R HA 0.232 4.572 4.340 0.000 0.000 0.208 37 R C 1.565 177.906 176.300 0.069 0.000 1.036 37 R CA 0.458 56.492 56.100 -0.110 0.000 1.001 37 R CB -0.472 29.678 30.300 -0.249 0.000 0.896 37 R HN 0.376 nan 8.270 nan 0.000 0.464 38 F N 1.654 121.664 119.950 0.100 0.000 2.789 38 F HA 0.219 4.746 4.527 0.000 0.000 0.300 38 F C 1.726 177.579 175.800 0.088 0.000 1.132 38 F CA -0.061 58.054 58.000 0.192 0.000 1.404 38 F CB 0.298 39.473 39.000 0.291 0.000 1.114 38 F HN 0.358 nan 8.300 nan 0.000 0.584 39 G N 1.450 110.374 108.800 0.206 0.000 2.574 39 G HA2 -0.386 3.574 3.960 0.000 0.000 0.286 39 G HA3 -0.386 3.574 3.960 0.000 0.000 0.286 39 G C 0.834 175.770 174.900 0.059 0.000 1.212 39 G CA 0.094 45.249 45.100 0.091 0.000 0.979 39 G HN 0.424 nan 8.290 nan 0.000 0.557 40 A N 0.217 123.036 122.820 -0.002 0.000 2.307 40 A HA 0.499 4.819 4.320 0.000 0.000 0.218 40 A C 1.421 178.955 177.584 -0.084 0.000 1.228 40 A CA 1.062 53.084 52.037 -0.025 0.000 0.857 40 A CB -0.097 18.886 19.000 -0.029 0.000 0.897 40 A HN 0.601 nan 8.150 nan 0.000 0.495 41 R N -2.667 117.730 120.500 -0.171 0.000 2.549 41 R HA 0.509 4.849 4.340 0.000 0.000 0.259 41 R C 0.089 176.184 176.300 -0.342 0.000 1.095 41 R CA -0.305 55.534 56.100 -0.436 0.000 1.148 41 R CB 0.104 29.840 30.300 -0.940 0.000 1.181 41 R HN 0.378 nan 8.270 nan 0.000 0.571 42 Y N -1.496 118.762 120.300 -0.071 0.000 3.299 42 Y HA -0.358 4.192 4.550 -0.000 0.000 0.448 42 Y C 0.906 176.769 175.900 -0.061 0.000 1.224 42 Y CA 1.129 59.166 58.100 -0.105 0.000 2.431 42 Y CB -1.706 36.619 38.460 -0.225 0.000 0.866 42 Y HN 1.042 nan 8.280 nan 0.000 0.499 43 G N -0.582 108.266 108.800 0.080 0.000 2.661 43 G HA2 -0.113 3.847 3.960 0.000 0.000 0.685 43 G HA3 -0.113 3.847 3.960 0.000 0.000 0.685 43 G C 0.075 175.015 174.900 0.066 0.000 1.298 43 G CA -0.192 44.941 45.100 0.055 0.000 0.855 43 G HN 0.280 nan 8.290 nan 0.000 0.560 44 R N -0.584 119.943 120.500 0.046 0.000 2.109 44 R HA -0.033 4.307 4.340 0.000 0.000 0.227 44 R C 2.786 179.113 176.300 0.045 0.000 1.132 44 R CA 2.148 58.275 56.100 0.045 0.000 0.907 44 R CB -0.870 29.448 30.300 0.030 0.000 0.825 44 R HN 0.428 nan 8.270 nan 0.000 0.432 45 V N 0.894 120.827 119.914 0.032 0.000 2.324 45 V HA -0.294 3.826 4.120 0.000 0.000 0.250 45 V C 2.308 178.415 176.094 0.021 0.000 1.060 45 V CA 2.103 64.416 62.300 0.023 0.000 1.042 45 V CB -0.447 31.385 31.823 0.014 0.000 0.650 45 V HN 0.372 nan 8.190 nan 0.000 0.450 46 S N -0.157 115.556 115.700 0.022 0.000 2.383 46 S HA -0.170 4.300 4.470 0.000 0.000 0.227 46 S C 1.887 176.507 174.600 0.034 0.000 1.026 46 S CA 1.708 59.904 58.200 -0.005 0.000 0.981 46 S CB -0.265 62.913 63.200 -0.037 0.000 0.818 46 S HN 0.800 nan 8.310 nan 0.000 0.472 47 R N 0.699 121.262 120.500 0.105 0.000 2.334 47 R HA 0.318 4.658 4.340 0.000 0.000 0.216 47 R C 1.891 178.269 176.300 0.130 0.000 0.905 47 R CA 0.072 56.296 56.100 0.205 0.000 1.064 47 R CB -0.021 30.482 30.300 0.339 0.000 1.046 47 R HN 0.173 nan 8.270 nan 0.000 0.508 48 R N 0.966 121.512 120.500 0.077 0.000 2.128 48 R HA 0.171 4.511 4.340 0.000 0.000 0.211 48 R C 1.669 177.989 176.300 0.032 0.000 1.067 48 R CA 0.286 56.416 56.100 0.049 0.000 1.010 48 R CB 0.215 30.538 30.300 0.038 0.000 0.922 48 R HN 0.140 nan 8.270 nan 0.000 0.457 49 R N -0.067 120.447 120.500 0.024 0.000 2.193 49 R HA 0.025 4.365 4.340 0.000 0.000 0.213 49 R C 1.907 178.196 176.300 -0.019 0.000 1.055 49 R CA 0.664 56.764 56.100 0.001 0.000 0.995 49 R CB 0.255 30.550 30.300 -0.008 0.000 0.893 49 R HN 0.088 nan 8.270 nan 0.000 0.459 50 V N 0.216 120.136 119.914 0.010 0.000 2.649 50 V HA -0.052 4.068 4.120 0.000 0.000 0.248 50 V C 2.185 178.273 176.094 -0.009 0.000 1.054 50 V CA 1.577 63.879 62.300 0.003 0.000 1.073 50 V CB 0.129 32.035 31.823 0.138 0.000 0.699 50 V HN 0.319 nan 8.190 nan 0.000 0.463 51 A N -0.237 122.591 122.820 0.014 0.000 1.897 51 A HA -0.170 4.150 4.320 0.000 0.000 0.215 51 A C 2.143 179.728 177.584 0.002 0.000 1.181 51 A CA 1.550 53.588 52.037 0.002 0.000 0.620 51 A CB -0.320 18.689 19.000 0.015 0.000 0.821 51 A HN 0.571 nan 8.150 nan 0.000 0.443 52 E N -0.483 119.721 120.200 0.006 0.000 2.072 52 E HA -0.087 4.263 4.350 0.000 0.000 0.191 52 E C 1.803 178.413 176.600 0.018 0.000 0.985 52 E CA 1.036 57.444 56.400 0.013 0.000 0.801 52 E CB -0.192 29.516 29.700 0.014 0.000 0.750 52 E HN 0.659 nan 8.360 nan 0.000 0.452 53 I N 1.061 121.625 120.570 -0.010 0.000 2.439 53 I HA -0.196 3.974 4.170 0.000 0.000 0.251 53 I C 1.929 178.055 176.117 0.014 0.000 1.139 53 I CA 1.064 62.351 61.300 -0.022 0.000 1.438 53 I CB 0.053 37.959 38.000 -0.158 0.000 1.085 53 I HN 0.059 nan 8.210 nan 0.000 0.427 54 E N -0.658 119.539 120.200 -0.005 0.000 2.442 54 E HA -0.085 4.265 4.350 0.000 0.000 0.195 54 E C 2.083 178.715 176.600 0.053 0.000 1.030 54 E CA 0.397 56.812 56.400 0.025 0.000 0.869 54 E CB 0.234 29.922 29.700 -0.020 0.000 0.857 54 E HN 0.232 nan 8.360 nan 0.000 0.505 55 S N 0.645 116.372 115.700 0.045 0.000 2.425 55 S HA -0.077 4.393 4.470 0.000 0.000 0.225 55 S C 1.641 176.287 174.600 0.077 0.000 1.024 55 S CA 0.637 58.863 58.200 0.045 0.000 0.951 55 S CB 0.137 63.353 63.200 0.028 0.000 0.796 55 S HN 0.158 nan 8.310 nan 0.000 0.498 56 E N -0.193 120.073 120.200 0.111 0.000 2.437 56 E HA 0.153 4.503 4.350 0.000 0.000 0.189 56 E C 1.292 178.074 176.600 0.303 0.000 1.054 56 E CA -0.067 56.434 56.400 0.169 0.000 0.874 56 E CB 0.111 29.891 29.700 0.134 0.000 1.011 56 E HN 0.557 nan 8.360 nan 0.000 0.474 57 M N -0.423 119.359 119.600 0.303 0.000 2.838 57 M HA 0.093 4.573 4.480 0.000 0.000 0.251 57 M C 0.623 177.191 176.300 0.446 0.000 1.393 57 M CA 0.322 55.903 55.300 0.468 0.000 1.196 57 M CB 0.591 33.404 32.600 0.355 0.000 1.276 57 M HN -0.077 nan 8.290 nan 0.000 0.541 58 N N 1.593 120.423 118.700 0.218 0.000 2.461 58 N HA 0.027 4.767 4.740 0.000 0.000 0.188 58 N C -0.141 175.390 175.510 0.033 0.000 1.134 58 N CA 0.250 53.374 53.050 0.123 0.000 0.878 58 N CB -0.065 38.460 38.487 0.063 0.000 0.972 58 N HN 0.526 nan 8.380 nan 0.000 0.456 59 E N 0.781 120.963 120.200 -0.030 0.000 2.392 59 E HA 0.013 4.363 4.350 0.000 0.000 0.256 59 E C -0.736 175.549 176.600 -0.525 0.000 1.145 59 E CA -0.387 55.879 56.400 -0.224 0.000 0.929 59 E CB 0.657 30.251 29.700 -0.177 0.000 0.998 59 E HN 0.012 nan 8.360 nan 0.000 0.442 60 D N 2.276 122.461 120.400 -0.358 0.000 2.336 60 D HA 0.116 4.756 4.640 0.000 0.000 0.249 60 D C -0.669 175.440 176.300 -0.319 0.000 1.213 60 D CA 0.196 54.034 54.000 -0.269 0.000 0.870 60 D CB 0.287 41.022 40.800 -0.109 0.000 1.076 60 D HN 0.308 nan 8.370 nan 0.000 0.483 61 H N 0.394 119.496 119.070 0.053 0.000 2.472 61 H HA 0.491 5.047 4.556 0.000 0.000 0.338 61 H C -0.009 175.346 175.328 0.045 0.000 1.133 61 H CA -0.857 55.208 56.048 0.027 0.000 1.216 61 H CB 1.521 31.277 29.762 -0.010 0.000 1.497 61 H HN 0.319 nan 8.280 nan 0.000 0.500 62 A N 1.839 124.743 122.820 0.141 0.000 2.450 62 A HA 0.183 4.503 4.320 0.000 0.000 0.255 62 A C 0.499 178.132 177.584 0.082 0.000 1.096 62 A CA -0.358 51.724 52.037 0.076 0.000 0.778 62 A CB -0.070 18.949 19.000 0.031 0.000 1.031 62 A HN 0.801 nan 8.150 nan 0.000 0.494 63 C N 4.495 123.836 119.300 0.068 0.000 2.527 63 C HA 0.482 4.942 4.460 0.000 0.000 0.396 63 C C -0.951 173.998 174.990 -0.068 0.000 1.289 63 C CA -1.310 57.738 59.018 0.050 0.000 2.047 63 C CB 0.135 27.942 27.740 0.113 0.000 2.568 63 C HN 0.787 nan 8.230 nan 0.000 0.573 64 P HA -0.013 nan 4.420 nan 0.000 0.226 64 P C 0.765 177.890 177.300 -0.292 0.000 1.153 64 P CA 1.090 64.048 63.100 -0.237 0.000 0.777 64 P CB 0.158 31.672 31.700 -0.310 0.000 0.794 65 N N -1.082 117.404 118.700 -0.356 0.000 2.240 65 N HA -0.047 4.693 4.740 0.000 0.000 0.187 65 N C 1.388 176.808 175.510 -0.149 0.000 1.042 65 N CA 1.083 53.914 53.050 -0.364 0.000 0.861 65 N CB -0.819 37.386 38.487 -0.470 0.000 1.026 65 N HN 0.218 nan 8.380 nan 0.000 0.441 66 C N -2.679 116.591 119.300 -0.050 0.000 2.131 66 C HA 0.803 5.263 4.460 0.000 0.000 0.077 66 C C 1.667 176.641 174.990 -0.027 0.000 2.551 66 C CA 0.432 59.457 59.018 0.011 0.000 1.751 66 C CB 0.087 27.905 27.740 0.131 0.000 2.559 66 C HN 0.366 nan 8.230 nan 0.000 0.278 67 G N -0.476 108.303 108.800 -0.035 0.000 3.912 67 G HA2 0.313 4.273 3.960 0.000 0.000 0.203 67 G HA3 0.313 4.273 3.960 0.000 0.000 0.203 67 G C -0.440 174.425 174.900 -0.059 0.000 1.112 67 G CA -0.032 45.042 45.100 -0.044 0.000 0.871 67 G HN 0.607 nan 8.290 nan 0.000 0.549 68 E N 1.455 121.599 120.200 -0.093 0.000 2.366 68 E HA 0.324 4.674 4.350 0.000 0.000 0.266 68 E C -0.412 176.168 176.600 -0.033 0.000 1.051 68 E CA -0.147 56.178 56.400 -0.124 0.000 0.884 68 E CB 0.834 30.358 29.700 -0.295 0.000 1.006 68 E HN 0.019 nan 8.360 nan 0.000 0.417 69 D N 3.342 123.723 120.400 -0.031 0.000 2.845 69 D HA 0.079 4.719 4.640 0.000 0.000 0.235 69 D C 0.088 176.405 176.300 0.028 0.000 1.158 69 D CA 0.211 54.214 54.000 0.006 0.000 0.990 69 D CB 0.148 40.937 40.800 -0.019 0.000 1.094 69 D HN 0.215 nan 8.370 nan 0.000 0.486 70 R N -0.114 120.433 120.500 0.079 0.000 2.629 70 R HA 0.181 4.521 4.340 0.000 0.000 0.408 70 R C -0.255 176.165 176.300 0.200 0.000 1.057 70 R CA -0.222 55.948 56.100 0.118 0.000 1.119 70 R CB 1.223 31.591 30.300 0.114 0.000 1.403 70 R HN -0.035 nan 8.270 nan 0.000 0.576 71 V N 2.011 122.082 119.914 0.261 0.000 2.432 71 V HA 0.185 4.305 4.120 0.000 0.000 0.271 71 V C -0.035 176.325 176.094 0.444 0.000 1.046 71 V CA -0.148 62.385 62.300 0.388 0.000 0.945 71 V CB 1.221 33.334 31.823 0.482 0.000 0.992 71 V HN 0.135 nan 8.190 nan 0.000 0.471 72 D N 3.489 124.114 120.400 0.375 0.000 2.374 72 D HA 0.409 5.049 4.640 0.000 0.000 0.239 72 D C -0.220 176.162 176.300 0.137 0.000 0.991 72 D CA -0.752 53.420 54.000 0.287 0.000 0.960 72 D CB 2.076 42.956 40.800 0.134 0.000 1.284 72 D HN 0.329 nan 8.370 nan 0.000 0.512 73 R N 0.854 121.255 120.500 -0.165 0.000 2.357 73 R HA 0.105 4.445 4.340 0.000 0.000 0.296 73 R C 0.578 176.632 176.300 -0.410 0.000 1.052 73 R CA -0.179 55.493 56.100 -0.712 0.000 0.988 73 R CB 0.804 30.620 30.300 -0.806 0.000 1.025 73 R HN 0.343 nan 8.270 nan 0.000 0.469 74 Q N 1.357 120.880 119.800 -0.461 0.000 2.402 74 Q HA 0.242 4.582 4.340 0.000 0.000 0.231 74 Q C 0.488 176.334 176.000 -0.256 0.000 0.888 74 Q CA 0.695 56.334 55.803 -0.274 0.000 0.938 74 Q CB 1.638 30.244 28.738 -0.219 0.000 1.086 74 Q HN 0.893 nan 8.270 nan 0.000 0.543 75 G N -0.467 108.126 108.800 -0.347 0.000 2.435 75 G HA2 0.139 4.099 3.960 0.000 0.000 0.296 75 G HA3 0.139 4.099 3.960 0.000 0.000 0.296 75 G C -1.278 173.433 174.900 -0.315 0.000 1.240 75 G CA -0.632 44.312 45.100 -0.259 0.000 0.872 75 G HN -0.143 nan 8.290 nan 0.000 0.480 76 T N 1.345 115.767 114.554 -0.221 0.000 2.775 76 T HA 0.436 4.786 4.350 0.000 0.000 0.281 76 T C 1.443 176.002 174.700 -0.235 0.000 0.908 76 T CA 1.732 63.699 62.100 -0.222 0.000 1.123 76 T CB 0.165 68.946 68.868 -0.145 0.000 0.879 76 T HN 2.199 nan 8.240 nan 0.000 0.547 77 G N 3.775 112.407 108.800 -0.280 0.000 2.225 77 G HA2 -0.235 3.725 3.960 0.000 0.000 0.254 77 G HA3 -0.235 3.725 3.960 0.000 0.000 0.254 77 G C 0.181 174.949 174.900 -0.220 0.000 0.988 77 G CA -0.397 44.608 45.100 -0.160 0.000 0.625 77 G HN 0.699 nan 8.290 nan 0.000 0.527 78 I N 0.250 120.567 120.570 -0.423 0.000 2.342 78 I HA 0.552 4.722 4.170 0.000 0.000 0.291 78 I C 0.071 175.721 176.117 -0.779 0.000 1.010 78 I CA -0.726 60.318 61.300 -0.428 0.000 1.308 78 I CB 0.541 38.367 38.000 -0.290 0.000 1.400 78 I HN 0.110 nan 8.210 nan 0.000 0.488 79 W N 4.901 125.911 121.300 -0.484 0.000 2.781 79 W HA 0.672 5.332 4.660 -0.000 0.000 0.345 79 W C -0.318 175.956 176.519 -0.409 0.000 1.085 79 W CA -0.498 56.508 57.345 -0.566 0.000 1.198 79 W CB 1.456 30.264 29.460 -1.086 0.000 1.423 79 W HN 0.344 nan 8.180 nan 0.000 0.532 80 Q N 1.506 121.356 119.800 0.084 0.000 2.353 80 Q HA 0.476 4.816 4.340 0.000 0.000 0.275 80 Q C -1.633 174.543 176.000 0.293 0.000 1.029 80 Q CA -0.669 55.246 55.803 0.188 0.000 0.848 80 Q CB 2.281 31.065 28.738 0.077 0.000 1.390 80 Q HN 0.679 nan 8.270 nan 0.000 0.401 81 C N 2.487 121.997 119.300 0.350 0.000 2.307 81 C HA 0.453 4.913 4.460 0.000 0.000 0.340 81 C C 1.622 176.760 174.990 0.247 0.000 1.275 81 C CA 0.217 59.431 59.018 0.325 0.000 1.811 81 C CB 0.097 28.062 27.740 0.375 0.000 2.372 81 C HN 0.943 nan 8.230 nan 0.000 0.531 82 S N 3.928 119.757 115.700 0.215 0.000 2.555 82 S HA -0.113 4.357 4.470 0.000 0.000 0.230 82 S C 1.145 175.869 174.600 0.207 0.000 0.978 82 S CA 0.562 58.866 58.200 0.173 0.000 0.934 82 S CB -0.360 62.923 63.200 0.138 0.000 0.766 82 S HN 0.941 nan 8.310 nan 0.000 0.533 83 Y N 2.267 122.621 120.300 0.090 0.000 2.197 83 Y HA 0.090 4.640 4.550 -0.000 0.000 0.281 83 Y C 2.462 178.403 175.900 0.069 0.000 1.099 83 Y CA 0.863 59.004 58.100 0.069 0.000 1.092 83 Y CB -0.662 37.836 38.460 0.063 0.000 1.028 83 Y HN 0.480 nan 8.280 nan 0.000 0.489 84 C N 0.087 119.419 119.300 0.053 0.000 2.693 84 C HA 0.324 4.784 4.460 0.000 0.000 0.286 84 C C 0.147 175.177 174.990 0.067 0.000 1.277 84 C CA -0.117 58.870 59.018 -0.051 0.000 1.705 84 C CB -1.211 26.519 27.740 -0.017 0.000 1.879 84 C HN 0.647 nan 8.230 nan 0.000 0.607 85 D N -0.984 119.488 120.400 0.120 0.000 2.945 85 D HA -0.233 4.407 4.640 0.000 0.000 0.225 85 D C -0.384 176.044 176.300 0.213 0.000 1.158 85 D CA 1.098 55.180 54.000 0.135 0.000 0.805 85 D CB -1.654 39.191 40.800 0.075 0.000 1.098 85 D HN 0.779 nan 8.370 nan 0.000 0.426 86 Y N 1.782 122.157 120.300 0.125 0.000 2.539 86 Y HA 0.258 4.808 4.550 0.000 0.000 0.352 86 Y C 0.525 176.595 175.900 0.284 0.000 1.004 86 Y CA -0.241 57.956 58.100 0.161 0.000 1.278 86 Y CB 0.402 38.934 38.460 0.120 0.000 1.136 86 Y HN -0.172 nan 8.280 nan 0.000 0.528 87 K N 7.997 128.368 120.400 -0.048 0.000 2.253 87 K HA 0.376 4.696 4.320 0.000 0.000 0.277 87 K C -1.290 175.206 176.600 -0.174 0.000 1.053 87 K CA -0.407 55.844 56.287 -0.059 0.000 0.892 87 K CB 0.339 32.819 32.500 -0.033 0.000 1.102 87 K HN 0.629 nan 8.250 nan 0.000 0.469 88 F N -0.247 119.509 119.950 -0.323 0.000 2.675 88 F HA 0.537 5.064 4.527 0.000 0.000 0.324 88 F C -0.475 175.314 175.800 -0.018 0.000 1.106 88 F CA -1.149 56.688 58.000 -0.271 0.000 0.970 88 F CB 1.081 39.819 39.000 -0.435 0.000 1.385 88 F HN 0.312 nan 8.300 nan 0.000 0.489 89 T N -0.628 113.990 114.554 0.106 0.000 2.837 89 T HA 0.807 5.157 4.350 0.000 0.000 0.285 89 T C -0.185 174.590 174.700 0.126 0.000 0.984 89 T CA -0.002 62.135 62.100 0.062 0.000 1.049 89 T CB 1.046 69.954 68.868 0.066 0.000 0.947 89 T HN 1.260 nan 8.240 nan 0.000 0.472 90 G N 1.153 110.025 108.800 0.120 0.000 2.947 90 G HA2 0.741 4.701 3.960 0.000 0.000 0.293 90 G HA3 0.741 4.701 3.960 0.000 0.000 0.293 90 G C 0.043 174.994 174.900 0.084 0.000 1.243 90 G CA -0.490 44.629 45.100 0.032 0.000 0.802 90 G HN 0.969 nan 8.290 nan 0.000 0.560 91 G N -0.772 108.048 108.800 0.033 0.000 2.621 91 G HA2 0.395 4.355 3.960 0.000 0.000 0.271 91 G HA3 0.395 4.355 3.960 0.000 0.000 0.271 91 G C 1.114 176.065 174.900 0.084 0.000 1.236 91 G CA 0.791 45.910 45.100 0.030 0.000 0.958 91 G HN 0.573 nan 8.290 nan 0.000 0.512 92 S N -1.108 114.494 115.700 -0.163 0.000 2.368 92 S HA -0.058 4.412 4.470 0.000 0.000 0.224 92 S C 1.551 175.859 174.600 -0.487 0.000 1.029 92 S CA 1.428 59.332 58.200 -0.494 0.000 0.988 92 S CB -0.279 62.328 63.200 -0.989 0.000 0.838 92 S HN 0.606 nan 8.310 nan 0.000 0.462 93 Y N 0.049 120.487 120.300 0.230 0.000 2.423 93 Y HA 0.414 4.964 4.550 -0.000 0.000 0.257 93 Y C 0.435 176.552 175.900 0.361 0.000 1.087 93 Y CA -0.482 57.788 58.100 0.283 0.000 1.258 93 Y CB 0.497 39.044 38.460 0.145 0.000 1.237 93 Y HN -0.116 nan 8.280 nan 0.000 0.517 94 K N 2.171 122.718 120.400 0.245 0.000 2.207 94 K HA 0.258 4.578 4.320 0.000 0.000 0.255 94 K C -2.178 174.108 176.600 -0.523 0.000 0.941 94 K CA -2.015 54.195 56.287 -0.128 0.000 0.825 94 K CB 1.839 34.293 32.500 -0.076 0.000 1.119 94 K HN -0.234 nan 8.250 nan 0.000 0.430 95 P HA -0.041 nan 4.420 nan 0.000 0.231 95 P C -0.693 176.295 177.300 -0.521 0.000 1.168 95 P CA 0.848 63.095 63.100 -1.422 0.000 0.779 95 P CB 0.600 31.397 31.700 -1.504 0.000 0.844 96 E N -0.155 119.840 120.200 -0.343 0.000 2.260 96 E HA 0.265 4.615 4.350 0.000 0.000 0.266 96 E C -0.400 176.139 176.600 -0.102 0.000 0.887 96 E CA -0.483 55.826 56.400 -0.151 0.000 0.777 96 E CB 1.937 31.572 29.700 -0.108 0.000 1.205 96 E HN -0.047 nan 8.360 nan 0.000 0.414 97 T N -0.379 114.142 114.554 -0.055 0.000 2.928 97 T HA 0.334 4.684 4.350 0.000 0.000 0.284 97 T C -2.017 172.674 174.700 -0.015 0.000 1.008 97 T CA -2.032 60.053 62.100 -0.026 0.000 1.057 97 T CB 1.645 70.506 68.868 -0.012 0.000 1.018 97 T HN 0.051 nan 8.240 nan 0.000 0.493 98 P HA 0.052 nan 4.420 nan 0.000 0.221 98 P C 1.559 178.859 177.300 -0.000 0.000 1.145 98 P CA 0.891 63.990 63.100 -0.001 0.000 0.795 98 P CB -0.210 31.493 31.700 0.005 0.000 0.775 99 G N -1.013 107.788 108.800 0.001 0.000 2.603 99 G HA2 -0.035 3.925 3.960 0.000 0.000 0.214 99 G HA3 -0.035 3.925 3.960 0.000 0.000 0.214 99 G C 1.601 176.502 174.900 0.002 0.000 1.140 99 G CA 0.562 45.663 45.100 0.003 0.000 0.800 99 G HN 0.338 nan 8.290 nan 0.000 0.533 100 G N 0.698 109.498 108.800 -0.000 0.000 2.511 100 G HA2 -0.033 3.927 3.960 0.000 0.000 0.217 100 G HA3 -0.033 3.927 3.960 0.000 0.000 0.217 100 G C 1.649 176.550 174.900 0.001 0.000 1.133 100 G CA 0.419 45.520 45.100 0.002 0.000 0.792 100 G HN 0.443 nan 8.290 nan 0.000 0.539 101 K N 0.112 120.509 120.400 -0.004 0.000 2.365 101 K HA 0.041 4.361 4.320 0.000 0.000 0.197 101 K C 2.225 178.824 176.600 -0.003 0.000 1.042 101 K CA 0.908 57.192 56.287 -0.006 0.000 0.987 101 K CB 0.185 32.680 32.500 -0.009 0.000 0.779 101 K HN 0.152 nan 8.250 nan 0.000 0.484 102 T N 0.563 115.117 114.554 -0.001 0.000 3.023 102 T HA -0.030 4.320 4.350 0.000 0.000 0.266 102 T C 1.890 176.591 174.700 0.001 0.000 1.093 102 T CA 0.569 62.669 62.100 0.000 0.000 1.129 102 T CB 0.082 68.951 68.868 0.002 0.000 0.899 102 T HN -0.065 nan 8.240 nan 0.000 0.491 103 V N 1.581 121.497 119.914 0.003 0.000 2.548 103 V HA -0.080 4.040 4.120 0.000 0.000 0.249 103 V C 2.508 178.604 176.094 0.003 0.000 1.055 103 V CA 1.295 63.597 62.300 0.004 0.000 1.065 103 V CB -0.593 31.235 31.823 0.008 0.000 0.681 103 V HN 0.376 nan 8.190 nan 0.000 0.462 104 R N -0.089 120.411 120.500 0.000 0.000 2.115 104 R HA -0.057 4.283 4.340 0.000 0.000 0.230 104 R C 2.554 178.852 176.300 -0.003 0.000 1.111 104 R CA 1.045 57.144 56.100 -0.002 0.000 0.976 104 R CB -0.281 30.015 30.300 -0.006 0.000 0.870 104 R HN 0.487 nan 8.270 nan 0.000 0.445 105 R N 0.642 121.141 120.500 -0.002 0.000 2.070 105 R HA -0.065 4.275 4.340 0.000 0.000 0.233 105 R C 1.317 177.616 176.300 -0.002 0.000 1.137 105 R CA 1.597 57.695 56.100 -0.002 0.000 0.945 105 R CB -0.189 30.110 30.300 -0.002 0.000 0.845 105 R HN 0.205 nan 8.270 nan 0.000 0.430 106 S N 0.000 115.700 115.700 -0.000 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 0.000 0.000 1.107 106 S CB 0.000 63.201 63.200 0.001 0.000 0.593 106 S HN 0.000 nan 8.310 nan 0.000 0.517