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 3cma_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 0.000 174.506 174.600 -0.156 0.000 0.000 34 S CA 0.000 58.154 58.200 -0.076 0.000 0.000 34 S CB 0.000 63.160 63.200 -0.067 0.000 0.000 35 S N 1.610 117.241 115.700 -0.115 0.000 2.622 35 S HA 0.230 4.700 4.470 -0.000 0.000 0.236 35 S C 1.735 176.290 174.600 -0.075 0.000 0.956 35 S CA 0.292 58.387 58.200 -0.175 0.000 0.971 35 S CB 0.204 63.480 63.200 0.128 0.000 0.782 35 S HN 0.641 nan 8.310 nan 0.000 0.468 36 G N 2.811 111.562 108.800 -0.082 0.000 2.471 36 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.219 36 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.219 36 G C 1.527 176.411 174.900 -0.027 0.000 1.125 36 G CA 0.050 45.132 45.100 -0.030 0.000 0.775 36 G HN 0.604 nan 8.290 nan 0.000 0.548 37 R N -0.539 119.899 120.500 -0.104 0.000 2.276 37 R HA 0.191 4.531 4.340 -0.000 0.000 0.203 37 R C 1.466 177.836 176.300 0.118 0.000 1.017 37 R CA 0.397 56.461 56.100 -0.060 0.000 1.010 37 R CB -0.507 29.697 30.300 -0.161 0.000 0.900 37 R HN 0.424 nan 8.270 nan 0.000 0.469 38 F N 1.659 121.651 119.950 0.070 0.000 2.765 38 F HA 0.192 4.719 4.527 0.000 0.000 0.302 38 F C 1.758 177.494 175.800 -0.106 0.000 1.111 38 F CA -0.141 57.913 58.000 0.091 0.000 1.359 38 F CB 0.368 39.502 39.000 0.223 0.000 1.097 38 F HN 0.318 nan 8.300 nan 0.000 0.577 39 G N 1.621 110.485 108.800 0.106 0.000 2.634 39 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.309 39 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.309 39 G C 0.676 175.559 174.900 -0.029 0.000 1.265 39 G CA 0.177 45.282 45.100 0.008 0.000 0.998 39 G HN 0.469 nan 8.290 nan 0.000 0.551 40 A N 0.355 123.126 122.820 -0.081 0.000 2.684 40 A HA 0.612 4.932 4.320 -0.000 0.000 0.288 40 A C 1.060 178.544 177.584 -0.166 0.000 1.337 40 A CA 0.523 52.509 52.037 -0.085 0.000 0.946 40 A CB -0.072 18.892 19.000 -0.059 0.000 1.093 40 A HN 0.587 nan 8.150 nan 0.000 0.543 41 R N -2.090 118.213 120.500 -0.328 0.000 2.828 41 R HA 0.637 4.977 4.340 -0.000 0.000 0.264 41 R C -0.095 175.823 176.300 -0.638 0.000 1.022 41 R CA -0.673 55.055 56.100 -0.620 0.000 1.021 41 R CB 0.573 30.187 30.300 -1.143 0.000 1.163 41 R HN 0.401 nan 8.270 nan 0.000 0.494 42 Y N -0.821 119.426 120.300 -0.089 0.000 3.021 42 Y HA -0.357 4.193 4.550 -0.000 0.000 0.469 42 Y C 0.961 176.815 175.900 -0.077 0.000 1.266 42 Y CA 0.752 58.775 58.100 -0.129 0.000 2.486 42 Y CB -1.538 36.761 38.460 -0.269 0.000 0.892 42 Y HN 1.042 nan 8.280 nan 0.000 0.506 43 G N 0.037 108.875 108.800 0.064 0.000 2.661 43 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.685 43 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.685 43 G C 0.018 174.954 174.900 0.060 0.000 1.298 43 G CA -0.162 44.965 45.100 0.044 0.000 0.855 43 G HN 0.334 nan 8.290 nan 0.000 0.560 44 R N -0.390 120.136 120.500 0.043 0.000 2.369 44 R HA -0.107 4.233 4.340 -0.000 0.000 0.208 44 R C 2.704 179.033 176.300 0.050 0.000 1.030 44 R CA 2.438 58.565 56.100 0.045 0.000 0.812 44 R CB -1.162 29.156 30.300 0.030 0.000 0.765 44 R HN 0.559 nan 8.270 nan 0.000 0.441 45 V N 0.919 120.852 119.914 0.033 0.000 2.243 45 V HA -0.381 3.739 4.120 -0.000 0.000 0.258 45 V C 2.481 178.592 176.094 0.028 0.000 1.073 45 V CA 2.437 64.751 62.300 0.025 0.000 1.069 45 V CB -0.772 31.059 31.823 0.012 0.000 0.681 45 V HN 0.470 nan 8.190 nan 0.000 0.457 46 S N -0.324 115.387 115.700 0.019 0.000 2.359 46 S HA -0.264 4.206 4.470 -0.000 0.000 0.223 46 S C 1.899 176.531 174.600 0.054 0.000 1.039 46 S CA 2.263 60.461 58.200 -0.003 0.000 1.042 46 S CB -0.407 62.761 63.200 -0.054 0.000 0.915 46 S HN 0.801 nan 8.310 nan 0.000 0.439 47 R N 0.849 121.426 120.500 0.129 0.000 2.297 47 R HA 0.229 4.569 4.340 -0.000 0.000 0.197 47 R C 2.097 178.510 176.300 0.188 0.000 0.943 47 R CA 0.477 56.751 56.100 0.290 0.000 1.038 47 R CB -0.142 30.427 30.300 0.448 0.000 0.957 47 R HN 0.223 nan 8.270 nan 0.000 0.484 48 R N 1.258 121.822 120.500 0.107 0.000 2.080 48 R HA 0.090 4.430 4.340 -0.000 0.000 0.222 48 R C 1.868 178.198 176.300 0.050 0.000 1.107 48 R CA 0.696 56.837 56.100 0.069 0.000 0.980 48 R CB 0.082 30.410 30.300 0.047 0.000 0.879 48 R HN 0.199 nan 8.270 nan 0.000 0.439 49 R N 0.074 120.597 120.500 0.039 0.000 2.075 49 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 49 R C 2.258 178.560 176.300 0.002 0.000 1.126 49 R CA 1.304 57.409 56.100 0.008 0.000 0.963 49 R CB -0.269 30.024 30.300 -0.013 0.000 0.858 49 R HN 0.089 nan 8.270 nan 0.000 0.435 50 V N 1.358 121.301 119.914 0.049 0.000 2.392 50 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 50 V C 2.493 178.606 176.094 0.032 0.000 1.059 50 V CA 1.998 64.338 62.300 0.066 0.000 1.051 50 V CB -0.766 31.220 31.823 0.271 0.000 0.658 50 V HN 0.392 nan 8.190 nan 0.000 0.455 51 A N -0.221 122.627 122.820 0.047 0.000 1.835 51 A HA -0.265 4.055 4.320 -0.000 0.000 0.215 51 A C 2.184 179.777 177.584 0.016 0.000 1.199 51 A CA 2.053 54.102 52.037 0.021 0.000 0.615 51 A CB -0.620 18.399 19.000 0.032 0.000 0.838 51 A HN 0.593 nan 8.150 nan 0.000 0.444 52 E N -0.368 119.843 120.200 0.018 0.000 2.038 52 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 52 E C 1.982 178.593 176.600 0.020 0.000 1.000 52 E CA 1.437 57.849 56.400 0.019 0.000 0.803 52 E CB -0.376 29.334 29.700 0.016 0.000 0.750 52 E HN 0.666 nan 8.360 nan 0.000 0.448 53 I N 1.234 121.796 120.570 -0.013 0.000 2.151 53 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 53 I C 2.193 178.322 176.117 0.020 0.000 1.080 53 I CA 1.474 62.749 61.300 -0.041 0.000 1.339 53 I CB -0.328 37.548 38.000 -0.208 0.000 1.039 53 I HN 0.143 nan 8.210 nan 0.000 0.409 54 E N -0.270 119.937 120.200 0.012 0.000 2.285 54 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 54 E C 2.206 178.851 176.600 0.076 0.000 0.997 54 E CA 0.873 57.308 56.400 0.057 0.000 0.845 54 E CB 0.027 29.738 29.700 0.019 0.000 0.782 54 E HN 0.316 nan 8.360 nan 0.000 0.491 55 S N 1.025 116.758 115.700 0.055 0.000 2.371 55 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 55 S C 1.977 176.628 174.600 0.085 0.000 1.029 55 S CA 1.153 59.385 58.200 0.054 0.000 0.978 55 S CB 0.013 63.233 63.200 0.035 0.000 0.833 55 S HN 0.262 nan 8.310 nan 0.000 0.466 56 E N -0.005 120.260 120.200 0.107 0.000 2.285 56 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 56 E C 2.016 178.780 176.600 0.273 0.000 0.997 56 E CA 0.686 57.178 56.400 0.154 0.000 0.845 56 E CB -0.151 29.626 29.700 0.128 0.000 0.782 56 E HN 0.663 nan 8.360 nan 0.000 0.491 57 M N 0.457 120.221 119.600 0.273 0.000 2.200 57 M HA -0.084 4.396 4.480 -0.000 0.000 0.265 57 M C 1.117 177.697 176.300 0.466 0.000 1.066 57 M CA 1.315 56.864 55.300 0.414 0.000 1.127 57 M CB 0.168 32.980 32.600 0.353 0.000 1.379 57 M HN -0.027 nan 8.290 nan 0.000 0.420 58 N N 1.051 119.900 118.700 0.247 0.000 2.463 58 N HA 0.005 4.745 4.740 -0.000 0.000 0.181 58 N C -0.165 175.361 175.510 0.027 0.000 1.078 58 N CA 0.354 53.496 53.050 0.153 0.000 0.902 58 N CB -0.169 38.367 38.487 0.082 0.000 0.970 58 N HN 0.583 nan 8.380 nan 0.000 0.451 59 E N 1.138 121.311 120.200 -0.045 0.000 2.468 59 E HA -0.032 4.318 4.350 -0.000 0.000 0.263 59 E C -0.478 175.790 176.600 -0.554 0.000 1.192 59 E CA 0.305 56.564 56.400 -0.235 0.000 1.016 59 E CB 0.447 30.046 29.700 -0.168 0.000 0.980 59 E HN 0.092 nan 8.360 nan 0.000 0.467 60 D N 1.325 121.500 120.400 -0.375 0.000 2.295 60 D HA 0.143 4.783 4.640 -0.000 0.000 0.248 60 D C -0.402 175.685 176.300 -0.356 0.000 1.154 60 D CA 0.122 53.945 54.000 -0.295 0.000 0.857 60 D CB 0.534 41.264 40.800 -0.116 0.000 1.117 60 D HN 0.269 nan 8.370 nan 0.000 0.468 61 H N 0.414 119.510 119.070 0.043 0.000 2.459 61 H HA 0.404 4.960 4.556 0.000 0.000 0.332 61 H C -0.036 175.309 175.328 0.027 0.000 1.094 61 H CA -0.815 55.239 56.048 0.011 0.000 1.224 61 H CB 1.480 31.221 29.762 -0.035 0.000 1.449 61 H HN 0.355 nan 8.280 nan 0.000 0.484 62 A N 2.748 125.635 122.820 0.112 0.000 2.473 62 A HA 0.074 4.394 4.320 -0.000 0.000 0.282 62 A C 0.918 178.537 177.584 0.057 0.000 1.163 62 A CA -0.316 51.756 52.037 0.059 0.000 0.827 62 A CB -0.808 18.205 19.000 0.021 0.000 1.098 62 A HN 0.872 nan 8.150 nan 0.000 0.515 63 C N 5.742 125.094 119.300 0.087 0.000 2.523 63 C HA 0.181 4.641 4.460 -0.000 0.000 0.406 63 C C -0.618 174.353 174.990 -0.031 0.000 1.449 63 C CA -0.927 58.144 59.018 0.087 0.000 1.588 63 C CB -0.244 27.596 27.740 0.167 0.000 2.514 63 C HN 0.782 nan 8.230 nan 0.000 0.606 64 P HA -0.081 nan 4.420 nan 0.000 0.217 64 P C 1.345 178.523 177.300 -0.203 0.000 1.150 64 P CA 1.426 64.395 63.100 -0.219 0.000 0.832 64 P CB 0.034 31.498 31.700 -0.394 0.000 0.787 65 N N -0.679 117.874 118.700 -0.246 0.000 2.051 65 N HA -0.107 4.633 4.740 -0.000 0.000 0.192 65 N C 1.100 176.525 175.510 -0.142 0.000 1.049 65 N CA 1.492 54.337 53.050 -0.342 0.000 0.845 65 N CB -0.685 37.495 38.487 -0.513 0.000 1.031 65 N HN 0.226 nan 8.380 nan 0.000 0.425 66 C N -3.371 115.912 119.300 -0.029 0.000 2.030 66 C HA 0.847 5.307 4.460 -0.000 0.000 0.143 66 C C 1.823 176.821 174.990 0.012 0.000 2.898 66 C CA 0.104 59.141 59.018 0.033 0.000 1.932 66 C CB 0.665 28.506 27.740 0.169 0.000 2.700 66 C HN 0.341 nan 8.230 nan 0.000 0.308 67 G N -0.827 107.985 108.800 0.020 0.000 2.989 67 G HA2 0.313 4.273 3.960 -0.000 0.000 0.221 67 G HA3 0.313 4.273 3.960 -0.000 0.000 0.221 67 G C -0.041 174.850 174.900 -0.015 0.000 1.050 67 G CA 0.074 45.169 45.100 -0.008 0.000 0.913 67 G HN 0.683 nan 8.290 nan 0.000 0.587 68 E N 1.955 122.138 120.200 -0.028 0.000 2.452 68 E HA 0.153 4.503 4.350 -0.000 0.000 0.261 68 E C -0.293 176.312 176.600 0.009 0.000 0.987 68 E CA 0.097 56.461 56.400 -0.061 0.000 0.926 68 E CB 0.637 30.236 29.700 -0.169 0.000 0.934 68 E HN 0.098 nan 8.360 nan 0.000 0.452 69 D N 4.180 124.576 120.400 -0.007 0.000 2.934 69 D HA 0.015 4.655 4.640 -0.000 0.000 0.237 69 D C 0.172 176.494 176.300 0.036 0.000 1.158 69 D CA 0.256 54.265 54.000 0.015 0.000 0.971 69 D CB 0.085 40.874 40.800 -0.018 0.000 1.123 69 D HN 0.223 nan 8.370 nan 0.000 0.467 70 R N 0.019 120.574 120.500 0.091 0.000 2.613 70 R HA 0.184 4.524 4.340 -0.000 0.000 0.361 70 R C -0.141 176.278 176.300 0.198 0.000 1.072 70 R CA -0.273 55.904 56.100 0.128 0.000 1.089 70 R CB 1.163 31.555 30.300 0.153 0.000 1.343 70 R HN -0.014 nan 8.270 nan 0.000 0.571 71 V N 1.986 122.045 119.914 0.242 0.000 2.498 71 V HA 0.165 4.285 4.120 -0.000 0.000 0.279 71 V C 0.019 176.361 176.094 0.413 0.000 1.048 71 V CA 0.012 62.527 62.300 0.358 0.000 0.967 71 V CB 1.425 33.504 31.823 0.426 0.000 0.988 71 V HN 0.155 nan 8.190 nan 0.000 0.473 72 D N 3.186 123.830 120.400 0.407 0.000 2.477 72 D HA 0.391 5.031 4.640 -0.000 0.000 0.234 72 D C -0.418 176.094 176.300 0.354 0.000 1.048 72 D CA -0.750 53.479 54.000 0.382 0.000 0.959 72 D CB 2.165 43.079 40.800 0.190 0.000 1.408 72 D HN 0.326 nan 8.370 nan 0.000 0.496 73 R N 0.793 121.354 120.500 0.102 0.000 2.357 73 R HA 0.126 4.466 4.340 -0.000 0.000 0.296 73 R C 0.239 176.342 176.300 -0.329 0.000 1.052 73 R CA -0.149 55.648 56.100 -0.506 0.000 0.988 73 R CB 0.726 30.620 30.300 -0.677 0.000 1.025 73 R HN 0.315 nan 8.270 nan 0.000 0.469 74 Q N 1.493 121.040 119.800 -0.422 0.000 2.246 74 Q HA 0.267 4.607 4.340 -0.000 0.000 0.222 74 Q C 0.272 176.111 176.000 -0.268 0.000 0.851 74 Q CA 0.326 55.973 55.803 -0.261 0.000 0.945 74 Q CB 1.903 30.514 28.738 -0.211 0.000 1.122 74 Q HN 0.914 nan 8.270 nan 0.000 0.508 75 G N -0.326 108.248 108.800 -0.376 0.000 2.324 75 G HA2 0.055 4.015 3.960 -0.000 0.000 0.293 75 G HA3 0.055 4.015 3.960 -0.000 0.000 0.293 75 G C -1.160 173.512 174.900 -0.380 0.000 1.297 75 G CA -0.876 44.045 45.100 -0.299 0.000 0.853 75 G HN -0.171 nan 8.290 nan 0.000 0.535 76 T N 1.584 115.971 114.554 -0.279 0.000 2.822 76 T HA 0.446 4.796 4.350 -0.000 0.000 0.288 76 T C 1.304 175.803 174.700 -0.335 0.000 0.991 76 T CA 1.914 63.835 62.100 -0.298 0.000 1.176 76 T CB -0.147 68.600 68.868 -0.201 0.000 0.951 76 T HN 2.251 nan 8.240 nan 0.000 0.526 77 G N 2.345 110.907 108.800 -0.397 0.000 0.000 77 G HA2 0.103 4.063 3.960 -0.000 0.000 0.000 77 G HA3 0.103 4.063 3.960 -0.000 0.000 0.000 77 G C -0.441 174.247 174.900 -0.354 0.000 0.000 77 G CA 0.089 45.021 45.100 -0.280 0.000 0.000 77 G HN 1.421 nan 8.290 nan 0.000 0.000 78 I N -3.647 nan 120.570 nan 0.000 0.000 78 I HA 0.615 4.785 4.170 -0.000 0.000 0.000 78 I C -1.355 174.207 176.117 -0.924 0.000 0.000 78 I CA -1.458 59.489 61.300 -0.588 0.000 0.000 78 I CB 0.737 38.512 38.000 -0.374 0.000 0.000 78 I HN 0.792 nan 8.210 nan 0.000 0.000 79 W N 1.354 122.306 121.300 -0.580 0.000 2.864 79 W HA 0.809 5.469 4.660 -0.000 0.000 0.343 79 W C -0.711 175.507 176.519 -0.502 0.000 1.109 79 W CA -0.528 56.443 57.345 -0.624 0.000 1.192 79 W CB 1.705 30.549 29.460 -1.028 0.000 1.426 79 W HN 0.667 nan 8.180 nan 0.000 0.529 80 Q N 1.250 121.088 119.800 0.064 0.000 2.353 80 Q HA 0.465 4.805 4.340 -0.000 0.000 0.275 80 Q C -1.632 174.515 176.000 0.246 0.000 1.029 80 Q CA -0.690 55.190 55.803 0.128 0.000 0.848 80 Q CB 2.362 31.124 28.738 0.041 0.000 1.390 80 Q HN 0.723 nan 8.270 nan 0.000 0.401 81 C N 3.004 122.483 119.300 0.298 0.000 2.303 81 C HA 0.388 4.848 4.460 -0.000 0.000 0.341 81 C C 1.699 176.820 174.990 0.217 0.000 1.244 81 C CA 0.278 59.470 59.018 0.291 0.000 1.765 81 C CB -0.311 27.634 27.740 0.341 0.000 2.379 81 C HN 0.935 nan 8.230 nan 0.000 0.530 82 S N 4.193 120.009 115.700 0.194 0.000 2.507 82 S HA -0.172 4.298 4.470 -0.000 0.000 0.235 82 S C 1.276 175.986 174.600 0.183 0.000 0.988 82 S CA 0.944 59.236 58.200 0.154 0.000 0.944 82 S CB -0.423 62.856 63.200 0.132 0.000 0.762 82 S HN 0.962 nan 8.310 nan 0.000 0.526 83 Y N 2.244 122.597 120.300 0.087 0.000 2.186 83 Y HA 0.086 4.636 4.550 -0.000 0.000 0.286 83 Y C 2.499 178.442 175.900 0.072 0.000 1.109 83 Y CA 0.799 58.940 58.100 0.069 0.000 1.099 83 Y CB -0.745 37.752 38.460 0.062 0.000 1.030 83 Y HN 0.487 nan 8.280 nan 0.000 0.495 84 C N 0.110 119.350 119.300 -0.100 0.000 2.754 84 C HA 0.327 4.787 4.460 -0.000 0.000 0.276 84 C C 0.439 175.436 174.990 0.012 0.000 1.264 84 C CA -0.010 58.901 59.018 -0.179 0.000 1.700 84 C CB -1.083 26.602 27.740 -0.093 0.000 1.885 84 C HN 0.651 nan 8.230 nan 0.000 0.607 85 D N -1.391 119.056 120.400 0.078 0.000 3.077 85 D HA -0.245 4.395 4.640 -0.000 0.000 0.217 85 D C -0.171 176.240 176.300 0.186 0.000 1.162 85 D CA 1.362 55.426 54.000 0.107 0.000 0.943 85 D CB -1.754 39.078 40.800 0.054 0.000 1.122 85 D HN 0.781 nan 8.370 nan 0.000 0.413 86 Y N 1.962 122.325 120.300 0.106 0.000 2.650 86 Y HA 0.203 4.753 4.550 -0.000 0.000 0.342 86 Y C 0.570 176.626 175.900 0.261 0.000 1.110 86 Y CA 0.043 58.235 58.100 0.154 0.000 1.438 86 Y CB 0.335 38.877 38.460 0.138 0.000 1.181 86 Y HN -0.176 nan 8.280 nan 0.000 0.526 87 K N 7.974 128.286 120.400 -0.147 0.000 2.234 87 K HA 0.399 4.719 4.320 -0.000 0.000 0.277 87 K C -1.376 175.014 176.600 -0.351 0.000 1.038 87 K CA -0.468 55.712 56.287 -0.179 0.000 0.888 87 K CB 0.380 32.825 32.500 -0.092 0.000 1.091 87 K HN 0.622 nan 8.250 nan 0.000 0.467 88 F N -0.325 119.383 119.950 -0.403 0.000 2.664 88 F HA 0.500 5.027 4.527 -0.000 0.000 0.317 88 F C -0.463 175.331 175.800 -0.011 0.000 1.108 88 F CA -1.123 56.688 58.000 -0.316 0.000 0.957 88 F CB 0.950 39.667 39.000 -0.472 0.000 1.365 88 F HN 0.343 nan 8.300 nan 0.000 0.475 89 T N -0.710 113.901 114.554 0.096 0.000 2.909 89 T HA 0.819 5.169 4.350 -0.000 0.000 0.286 89 T C -0.123 174.716 174.700 0.232 0.000 1.002 89 T CA 0.118 62.269 62.100 0.084 0.000 1.074 89 T CB 1.140 70.058 68.868 0.083 0.000 0.984 89 T HN 1.354 nan 8.240 nan 0.000 0.495 90 G N 0.687 109.641 108.800 0.257 0.000 2.871 90 G HA2 0.705 4.665 3.960 -0.000 0.000 0.282 90 G HA3 0.705 4.665 3.960 -0.000 0.000 0.282 90 G C 0.041 175.085 174.900 0.240 0.000 1.212 90 G CA -0.461 44.779 45.100 0.233 0.000 0.812 90 G HN 0.977 nan 8.290 nan 0.000 0.547 91 G N -0.769 108.155 108.800 0.207 0.000 2.611 91 G HA2 0.392 4.352 3.960 -0.000 0.000 0.273 91 G HA3 0.392 4.352 3.960 -0.000 0.000 0.273 91 G C 1.040 176.026 174.900 0.144 0.000 1.305 91 G CA 0.789 45.972 45.100 0.138 0.000 1.010 91 G HN 0.597 nan 8.290 nan 0.000 0.509 92 S N -1.279 114.354 115.700 -0.112 0.000 2.414 92 S HA 0.021 4.491 4.470 -0.000 0.000 0.227 92 S C 1.456 175.673 174.600 -0.637 0.000 1.022 92 S CA 1.055 58.950 58.200 -0.508 0.000 0.958 92 S CB -0.194 62.476 63.200 -0.884 0.000 0.797 92 S HN 0.582 nan 8.310 nan 0.000 0.493 93 Y N 0.523 120.960 120.300 0.228 0.000 2.585 93 Y HA 0.369 4.919 4.550 -0.000 0.000 0.272 93 Y C 0.375 176.533 175.900 0.431 0.000 1.119 93 Y CA -0.522 57.740 58.100 0.270 0.000 1.255 93 Y CB 0.420 38.968 38.460 0.146 0.000 1.284 93 Y HN -0.061 nan 8.280 nan 0.000 0.499 94 K N 2.168 122.779 120.400 0.352 0.000 2.156 94 K HA 0.284 4.604 4.320 -0.000 0.000 0.250 94 K C -2.314 174.067 176.600 -0.364 0.000 0.955 94 K CA -2.090 54.164 56.287 -0.055 0.000 0.855 94 K CB 1.458 33.926 32.500 -0.052 0.000 1.101 94 K HN -0.255 nan 8.250 nan 0.000 0.434 95 P HA -0.048 nan 4.420 nan 0.000 0.241 95 P C -0.832 176.206 177.300 -0.436 0.000 1.191 95 P CA 0.784 63.018 63.100 -1.443 0.000 0.771 95 P CB 0.448 31.150 31.700 -1.662 0.000 0.929 96 E N -0.357 119.676 120.200 -0.278 0.000 2.291 96 E HA 0.279 4.629 4.350 -0.000 0.000 0.276 96 E C -0.464 176.105 176.600 -0.052 0.000 0.896 96 E CA -0.548 55.788 56.400 -0.107 0.000 0.774 96 E CB 1.973 31.614 29.700 -0.098 0.000 1.227 96 E HN -0.081 nan 8.360 nan 0.000 0.413 97 T N -0.490 114.059 114.554 -0.008 0.000 2.925 97 T HA 0.368 4.718 4.350 -0.000 0.000 0.285 97 T C -2.095 172.612 174.700 0.011 0.000 1.021 97 T CA -2.210 59.899 62.100 0.014 0.000 1.042 97 T CB 1.764 70.651 68.868 0.032 0.000 1.037 97 T HN 0.010 nan 8.240 nan 0.000 0.481 98 P HA -0.055 nan 4.420 nan 0.000 0.216 98 P C 1.780 179.088 177.300 0.013 0.000 1.154 98 P CA 1.511 64.619 63.100 0.013 0.000 0.865 98 P CB -0.335 31.375 31.700 0.018 0.000 0.789 99 G N -0.629 108.181 108.800 0.017 0.000 2.418 99 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 99 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 99 G C 1.804 176.713 174.900 0.015 0.000 1.158 99 G CA 0.899 46.009 45.100 0.017 0.000 0.771 99 G HN 0.367 nan 8.290 nan 0.000 0.545 100 G N 0.720 109.530 108.800 0.017 0.000 2.422 100 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 100 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 100 G C 1.747 176.653 174.900 0.009 0.000 1.146 100 G CA 0.935 46.045 45.100 0.018 0.000 0.769 100 G HN 0.478 nan 8.290 nan 0.000 0.547 101 K N -0.020 120.381 120.400 0.003 0.000 2.442 101 K HA 0.007 4.327 4.320 -0.000 0.000 0.198 101 K C 2.448 179.048 176.600 -0.000 0.000 1.042 101 K CA 1.010 57.295 56.287 -0.003 0.000 0.958 101 K CB -0.018 32.478 32.500 -0.006 0.000 0.766 101 K HN 0.203 nan 8.250 nan 0.000 0.474 102 T N 0.749 115.306 114.554 0.004 0.000 2.809 102 T HA -0.065 4.285 4.350 -0.000 0.000 0.260 102 T C 1.983 176.686 174.700 0.004 0.000 1.039 102 T CA 0.788 62.890 62.100 0.004 0.000 1.141 102 T CB -0.047 68.825 68.868 0.007 0.000 0.869 102 T HN -0.091 nan 8.240 nan 0.000 0.437 103 V N 2.173 122.091 119.914 0.007 0.000 2.313 103 V HA -0.322 3.798 4.120 -0.000 0.000 0.253 103 V C 2.551 178.648 176.094 0.004 0.000 1.070 103 V CA 1.860 64.165 62.300 0.008 0.000 1.057 103 V CB -0.740 31.090 31.823 0.012 0.000 0.653 103 V HN 0.429 nan 8.190 nan 0.000 0.450 104 R N -0.433 120.068 120.500 0.002 0.000 2.133 104 R HA -0.228 4.112 4.340 -0.000 0.000 0.245 104 R C 2.365 178.663 176.300 -0.003 0.000 1.137 104 R CA 2.003 58.101 56.100 -0.003 0.000 0.947 104 R CB -0.456 29.840 30.300 -0.008 0.000 0.865 104 R HN 0.564 nan 8.270 nan 0.000 0.437 105 R N 0.927 121.426 120.500 -0.002 0.000 2.343 105 R HA -0.075 4.265 4.340 -0.000 0.000 0.182 105 R C 1.444 177.744 176.300 -0.001 0.000 0.893 105 R CA 1.165 57.264 56.100 -0.002 0.000 1.022 105 R CB -0.854 29.446 30.300 -0.001 0.000 0.658 105 R HN 0.237 nan 8.270 nan 0.000 0.521 106 S N 0.000 115.700 115.700 0.001 0.000 2.498 106 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 106 S CA 0.000 58.201 58.200 0.001 0.000 1.107 106 S CB 0.000 63.201 63.200 0.002 0.000 0.593 106 S HN 0.000 nan 8.310 nan 0.000 0.517