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 3g71_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 0.000 174.514 174.600 -0.143 0.000 0.000 34 S CA 0.000 58.156 58.200 -0.073 0.000 0.000 34 S CB 0.000 63.164 63.200 -0.060 0.000 0.000 35 S N 1.736 117.344 115.700 -0.153 0.000 2.449 35 S HA 0.474 4.944 4.470 0.000 0.000 0.237 35 S C 1.358 175.847 174.600 -0.186 0.000 1.214 35 S CA -0.078 57.936 58.200 -0.309 0.000 1.226 35 S CB 0.378 63.438 63.200 -0.233 0.000 0.904 35 S HN 0.702 nan 8.310 nan 0.000 0.490 36 G N 2.195 110.918 108.800 -0.128 0.000 2.650 36 G HA2 -0.124 3.836 3.960 0.000 0.000 0.214 36 G HA3 -0.124 3.836 3.960 0.000 0.000 0.214 36 G C 1.433 176.318 174.900 -0.026 0.000 1.136 36 G CA -0.128 44.946 45.100 -0.043 0.000 0.789 36 G HN 0.633 nan 8.290 nan 0.000 0.536 37 R N -0.806 119.628 120.500 -0.111 0.000 2.236 37 R HA 0.237 4.577 4.340 0.000 0.000 0.208 37 R C 1.611 178.015 176.300 0.174 0.000 1.036 37 R CA 0.451 56.527 56.100 -0.040 0.000 1.001 37 R CB -0.491 29.727 30.300 -0.138 0.000 0.896 37 R HN 0.381 nan 8.270 nan 0.000 0.464 38 F N 1.651 121.669 119.950 0.112 0.000 2.710 38 F HA 0.190 4.717 4.527 0.000 0.000 0.298 38 F C 1.728 177.615 175.800 0.144 0.000 1.137 38 F CA -0.047 58.096 58.000 0.237 0.000 1.444 38 F CB 0.208 39.385 39.000 0.294 0.000 1.111 38 F HN 0.376 nan 8.300 nan 0.000 0.580 39 G N 1.377 110.320 108.800 0.238 0.000 2.566 39 G HA2 -0.380 3.580 3.960 0.000 0.000 0.280 39 G HA3 -0.380 3.580 3.960 0.000 0.000 0.280 39 G C 0.810 175.750 174.900 0.068 0.000 1.225 39 G CA 0.072 45.237 45.100 0.107 0.000 0.966 39 G HN 0.404 nan 8.290 nan 0.000 0.560 40 A N 0.118 122.939 122.820 0.001 0.000 2.251 40 A HA 0.491 4.811 4.320 0.000 0.000 0.209 40 A C 1.494 179.028 177.584 -0.083 0.000 1.187 40 A CA 1.240 53.263 52.037 -0.024 0.000 0.823 40 A CB -0.078 18.905 19.000 -0.029 0.000 0.846 40 A HN 0.629 nan 8.150 nan 0.000 0.486 41 R N -2.953 117.439 120.500 -0.181 0.000 2.541 41 R HA 0.529 4.869 4.340 0.000 0.000 0.254 41 R C 0.198 176.293 176.300 -0.341 0.000 1.130 41 R CA -0.226 55.613 56.100 -0.435 0.000 1.152 41 R CB 0.061 29.793 30.300 -0.946 0.000 1.222 41 R HN 0.351 nan 8.270 nan 0.000 0.579 42 Y N -1.585 118.678 120.300 -0.062 0.000 2.884 42 Y HA -0.369 4.181 4.550 -0.000 0.000 0.483 42 Y C 0.911 176.780 175.900 -0.052 0.000 1.209 42 Y CA 1.250 59.292 58.100 -0.096 0.000 2.681 42 Y CB -1.671 36.658 38.460 -0.217 0.000 0.894 42 Y HN 1.002 nan 8.280 nan 0.000 0.529 43 G N -0.750 108.111 108.800 0.101 0.000 2.541 43 G HA2 -0.043 3.917 3.960 0.000 0.000 0.686 43 G HA3 -0.043 3.917 3.960 0.000 0.000 0.686 43 G C -0.009 174.940 174.900 0.081 0.000 1.286 43 G CA -0.229 44.911 45.100 0.068 0.000 0.894 43 G HN 0.279 nan 8.290 nan 0.000 0.575 44 R N -0.621 119.912 120.500 0.056 0.000 2.088 44 R HA -0.046 4.294 4.340 0.000 0.000 0.232 44 R C 2.734 179.066 176.300 0.054 0.000 1.136 44 R CA 2.140 58.272 56.100 0.053 0.000 0.926 44 R CB -0.749 29.572 30.300 0.035 0.000 0.837 44 R HN 0.407 nan 8.270 nan 0.000 0.429 45 V N 0.734 120.672 119.914 0.040 0.000 2.469 45 V HA -0.227 3.893 4.120 0.000 0.000 0.251 45 V C 2.107 178.220 176.094 0.032 0.000 1.064 45 V CA 1.847 64.166 62.300 0.031 0.000 1.066 45 V CB -0.285 31.550 31.823 0.019 0.000 0.667 45 V HN 0.340 nan 8.190 nan 0.000 0.461 46 S N 0.007 115.731 115.700 0.040 0.000 2.428 46 S HA -0.113 4.357 4.470 0.000 0.000 0.230 46 S C 1.870 176.524 174.600 0.090 0.000 1.014 46 S CA 1.333 59.544 58.200 0.020 0.000 0.957 46 S CB -0.170 63.021 63.200 -0.014 0.000 0.784 46 S HN 0.809 nan 8.310 nan 0.000 0.499 47 R N 0.443 121.034 120.500 0.151 0.000 2.365 47 R HA 0.351 4.691 4.340 0.000 0.000 0.223 47 R C 1.898 178.267 176.300 0.115 0.000 0.899 47 R CA -0.108 56.129 56.100 0.229 0.000 1.059 47 R CB -0.033 30.456 30.300 0.315 0.000 1.086 47 R HN 0.130 nan 8.270 nan 0.000 0.522 48 R N 1.277 121.821 120.500 0.073 0.000 2.128 48 R HA 0.178 4.518 4.340 0.000 0.000 0.211 48 R C 1.546 177.860 176.300 0.024 0.000 1.067 48 R CA 0.391 56.516 56.100 0.041 0.000 1.010 48 R CB 0.247 30.568 30.300 0.035 0.000 0.922 48 R HN 0.116 nan 8.270 nan 0.000 0.457 49 R N -0.015 120.497 120.500 0.019 0.000 2.313 49 R HA 0.058 4.398 4.340 0.000 0.000 0.199 49 R C 1.481 177.760 176.300 -0.036 0.000 0.958 49 R CA 0.283 56.379 56.100 -0.006 0.000 1.047 49 R CB 0.519 30.813 30.300 -0.010 0.000 0.955 49 R HN 0.110 nan 8.270 nan 0.000 0.481 50 V N -0.530 119.380 119.914 -0.007 0.000 3.085 50 V HA 0.077 4.197 4.120 0.000 0.000 0.245 50 V C 2.001 178.071 176.094 -0.040 0.000 1.114 50 V CA 1.215 63.498 62.300 -0.029 0.000 1.108 50 V CB 0.640 32.520 31.823 0.095 0.000 0.798 50 V HN 0.256 nan 8.190 nan 0.000 0.471 51 A N -0.267 122.545 122.820 -0.013 0.000 1.968 51 A HA -0.119 4.201 4.320 0.000 0.000 0.217 51 A C 2.058 179.638 177.584 -0.007 0.000 1.169 51 A CA 1.350 53.377 52.037 -0.017 0.000 0.638 51 A CB -0.245 18.754 19.000 -0.003 0.000 0.812 51 A HN 0.549 nan 8.150 nan 0.000 0.446 52 E N -1.040 119.159 120.200 -0.002 0.000 2.299 52 E HA -0.024 4.326 4.350 0.000 0.000 0.193 52 E C 1.384 177.995 176.600 0.018 0.000 0.998 52 E CA 0.446 56.853 56.400 0.011 0.000 0.851 52 E CB -0.022 29.685 29.700 0.013 0.000 0.795 52 E HN 0.563 nan 8.360 nan 0.000 0.492 53 I N 1.179 121.739 120.570 -0.016 0.000 2.480 53 I HA -0.139 4.031 4.170 0.000 0.000 0.251 53 I C 1.764 177.899 176.117 0.030 0.000 1.124 53 I CA 1.183 62.467 61.300 -0.026 0.000 1.444 53 I CB 0.153 38.020 38.000 -0.222 0.000 1.098 53 I HN -0.040 nan 8.210 nan 0.000 0.428 54 E N -1.095 119.105 120.200 0.001 0.000 2.478 54 E HA -0.014 4.336 4.350 0.000 0.000 0.194 54 E C 1.918 178.548 176.600 0.050 0.000 1.045 54 E CA 0.406 56.822 56.400 0.027 0.000 0.868 54 E CB 0.149 29.833 29.700 -0.027 0.000 0.885 54 E HN 0.238 nan 8.360 nan 0.000 0.505 55 S N 0.395 116.124 115.700 0.049 0.000 2.486 55 S HA -0.012 4.458 4.470 0.000 0.000 0.220 55 S C 1.416 176.065 174.600 0.081 0.000 1.011 55 S CA 0.216 58.444 58.200 0.046 0.000 0.921 55 S CB 0.294 63.510 63.200 0.026 0.000 0.785 55 S HN 0.130 nan 8.310 nan 0.000 0.517 56 E N -0.019 120.259 120.200 0.129 0.000 2.499 56 E HA 0.246 4.596 4.350 0.000 0.000 0.199 56 E C 0.953 177.775 176.600 0.370 0.000 1.016 56 E CA -0.126 56.399 56.400 0.209 0.000 0.933 56 E CB 0.218 30.018 29.700 0.167 0.000 1.050 56 E HN 0.529 nan 8.360 nan 0.000 0.462 57 M N -0.469 119.336 119.600 0.341 0.000 2.971 57 M HA 0.144 4.625 4.480 0.000 0.000 0.238 57 M C 0.611 177.165 176.300 0.423 0.000 1.582 57 M CA 0.291 55.875 55.300 0.474 0.000 1.223 57 M CB 0.659 33.466 32.600 0.345 0.000 1.238 57 M HN -0.080 nan 8.290 nan 0.000 0.568 58 N N 1.675 120.509 118.700 0.223 0.000 2.434 58 N HA 0.024 4.764 4.740 0.000 0.000 0.196 58 N C -0.274 175.284 175.510 0.079 0.000 1.183 58 N CA 0.254 53.388 53.050 0.141 0.000 0.849 58 N CB 0.036 38.566 38.487 0.072 0.000 0.992 58 N HN 0.533 nan 8.380 nan 0.000 0.460 59 E N 0.724 120.947 120.200 0.039 0.000 2.345 59 E HA 0.048 4.398 4.350 0.000 0.000 0.259 59 E C -0.787 175.608 176.600 -0.341 0.000 1.117 59 E CA -0.489 55.805 56.400 -0.177 0.000 0.913 59 E CB 0.768 30.305 29.700 -0.271 0.000 1.057 59 E HN -0.013 nan 8.360 nan 0.000 0.432 60 D N 2.224 122.438 120.400 -0.310 0.000 2.365 60 D HA 0.140 4.780 4.640 0.000 0.000 0.237 60 D C -0.666 175.459 176.300 -0.291 0.000 1.190 60 D CA 0.146 54.022 54.000 -0.206 0.000 0.867 60 D CB 0.222 40.965 40.800 -0.094 0.000 1.050 60 D HN 0.303 nan 8.370 nan 0.000 0.491 61 H N 0.333 119.430 119.070 0.045 0.000 2.529 61 H HA 0.495 5.051 4.556 0.000 0.000 0.348 61 H C 0.142 175.489 175.328 0.032 0.000 1.152 61 H CA -0.829 55.229 56.048 0.017 0.000 1.202 61 H CB 1.657 31.402 29.762 -0.027 0.000 1.562 61 H HN 0.327 nan 8.280 nan 0.000 0.515 62 A N 1.373 124.274 122.820 0.134 0.000 2.445 62 A HA 0.208 4.528 4.320 0.000 0.000 0.242 62 A C 0.267 177.885 177.584 0.057 0.000 1.075 62 A CA -0.191 51.882 52.037 0.061 0.000 0.777 62 A CB 0.071 19.082 19.000 0.018 0.000 1.013 62 A HN 0.740 nan 8.150 nan 0.000 0.493 63 C N 2.876 122.185 119.300 0.015 0.000 2.355 63 C HA 0.611 5.071 4.460 0.000 0.000 0.332 63 C C -1.180 173.727 174.990 -0.138 0.000 1.255 63 C CA -1.319 57.680 59.018 -0.032 0.000 1.792 63 C CB 0.790 28.561 27.740 0.051 0.000 2.300 63 C HN 0.799 nan 8.230 nan 0.000 0.515 64 P HA -0.017 nan 4.420 nan 0.000 0.225 64 P C 0.724 177.832 177.300 -0.321 0.000 1.148 64 P CA 1.207 64.148 63.100 -0.266 0.000 0.779 64 P CB 0.173 31.708 31.700 -0.275 0.000 0.780 65 N N -1.601 116.845 118.700 -0.423 0.000 2.402 65 N HA 0.006 4.746 4.740 0.000 0.000 0.174 65 N C 0.875 176.283 175.510 -0.169 0.000 1.027 65 N CA 0.519 53.339 53.050 -0.383 0.000 0.891 65 N CB -0.119 38.028 38.487 -0.567 0.000 1.016 65 N HN 0.303 nan 8.380 nan 0.000 0.439 66 C N -3.988 115.249 119.300 -0.104 0.000 3.387 66 C HA 0.871 5.331 4.460 0.000 0.000 0.361 66 C C 1.385 176.335 174.990 -0.067 0.000 3.137 66 C CA -0.501 58.490 59.018 -0.044 0.000 1.405 66 C CB 1.139 28.904 27.740 0.042 0.000 3.576 66 C HN 0.153 nan 8.230 nan 0.000 0.496 67 G N 0.021 108.773 108.800 -0.080 0.000 3.575 67 G HA2 0.457 4.417 3.960 0.000 0.000 0.273 67 G HA3 0.457 4.417 3.960 0.000 0.000 0.273 67 G C -0.182 174.655 174.900 -0.106 0.000 1.053 67 G CA 0.171 45.223 45.100 -0.081 0.000 0.803 67 G HN 0.696 nan 8.290 nan 0.000 0.528 68 E N 0.533 120.648 120.200 -0.142 0.000 2.301 68 E HA 0.271 4.621 4.350 0.000 0.000 0.275 68 E C 0.286 176.854 176.600 -0.054 0.000 1.030 68 E CA -0.346 55.955 56.400 -0.165 0.000 0.852 68 E CB 1.220 30.717 29.700 -0.337 0.000 1.060 68 E HN 0.037 nan 8.360 nan 0.000 0.401 69 D N 2.670 123.045 120.400 -0.041 0.000 2.325 69 D HA -0.007 4.633 4.640 0.000 0.000 0.225 69 D C 0.193 176.522 176.300 0.049 0.000 1.096 69 D CA 0.156 54.160 54.000 0.007 0.000 0.844 69 D CB 0.286 41.074 40.800 -0.020 0.000 0.925 69 D HN 0.199 nan 8.370 nan 0.000 0.513 70 R N 0.706 121.244 120.500 0.064 0.000 2.526 70 R HA 0.084 4.424 4.340 0.000 0.000 0.223 70 R C 0.071 176.489 176.300 0.196 0.000 1.250 70 R CA -0.047 56.122 56.100 0.115 0.000 1.227 70 R CB 0.065 30.435 30.300 0.118 0.000 1.109 70 R HN -0.085 nan 8.270 nan 0.000 0.499 71 V N 1.718 121.779 119.914 0.245 0.000 2.389 71 V HA 0.075 4.195 4.120 0.000 0.000 0.264 71 V C -0.112 176.225 176.094 0.405 0.000 1.049 71 V CA -0.091 62.431 62.300 0.370 0.000 0.932 71 V CB 1.106 33.198 31.823 0.449 0.000 1.011 71 V HN 0.167 nan 8.190 nan 0.000 0.475 72 D N 3.008 123.622 120.400 0.356 0.000 2.350 72 D HA 0.490 5.130 4.640 0.000 0.000 0.238 72 D C 0.004 176.389 176.300 0.141 0.000 0.989 72 D CA -0.694 53.465 54.000 0.265 0.000 0.921 72 D CB 1.448 42.328 40.800 0.133 0.000 1.297 72 D HN 0.359 nan 8.370 nan 0.000 0.490 73 R N 0.928 121.340 120.500 -0.148 0.000 2.490 73 R HA 0.186 4.526 4.340 0.000 0.000 0.278 73 R C 0.276 176.342 176.300 -0.391 0.000 1.069 73 R CA -0.172 55.530 56.100 -0.663 0.000 1.080 73 R CB 0.713 30.523 30.300 -0.818 0.000 1.030 73 R HN 0.409 nan 8.270 nan 0.000 0.491 74 Q N 0.719 120.245 119.800 -0.455 0.000 2.422 74 Q HA 0.264 4.604 4.340 0.000 0.000 0.255 74 Q C 0.399 176.245 176.000 -0.257 0.000 0.864 74 Q CA 0.702 56.342 55.803 -0.272 0.000 0.968 74 Q CB 1.787 30.395 28.738 -0.216 0.000 1.130 74 Q HN 0.888 nan 8.270 nan 0.000 0.556 75 G N -0.300 108.292 108.800 -0.347 0.000 2.450 75 G HA2 0.144 4.104 3.960 0.000 0.000 0.273 75 G HA3 0.144 4.104 3.960 0.000 0.000 0.273 75 G C -1.280 173.431 174.900 -0.315 0.000 1.221 75 G CA -0.550 44.393 45.100 -0.261 0.000 0.900 75 G HN -0.130 nan 8.290 nan 0.000 0.483 76 T N 1.408 115.828 114.554 -0.222 0.000 2.775 76 T HA 0.442 4.792 4.350 0.000 0.000 0.287 76 T C 1.430 175.995 174.700 -0.225 0.000 0.909 76 T CA 1.601 63.568 62.100 -0.221 0.000 1.081 76 T CB 0.202 68.982 68.868 -0.146 0.000 0.891 76 T HN 2.215 nan 8.240 nan 0.000 0.544 77 G N 3.701 112.342 108.800 -0.265 0.000 2.225 77 G HA2 -0.240 3.720 3.960 0.000 0.000 0.254 77 G HA3 -0.240 3.720 3.960 0.000 0.000 0.254 77 G C 0.176 174.968 174.900 -0.180 0.000 0.988 77 G CA -0.411 44.604 45.100 -0.142 0.000 0.625 77 G HN 0.701 nan 8.290 nan 0.000 0.527 78 I N 0.388 120.738 120.570 -0.367 0.000 2.325 78 I HA 0.535 4.705 4.170 0.000 0.000 0.291 78 I C 0.110 175.818 176.117 -0.681 0.000 1.019 78 I CA -0.693 60.385 61.300 -0.370 0.000 1.302 78 I CB 0.469 38.312 38.000 -0.261 0.000 1.401 78 I HN 0.117 nan 8.210 nan 0.000 0.485 79 W N 4.938 125.960 121.300 -0.462 0.000 2.781 79 W HA 0.677 5.337 4.660 -0.000 0.000 0.345 79 W C -0.266 176.018 176.519 -0.392 0.000 1.085 79 W CA -0.494 56.523 57.345 -0.546 0.000 1.198 79 W CB 1.427 30.249 29.460 -1.063 0.000 1.423 79 W HN 0.341 nan 8.180 nan 0.000 0.532 80 Q N 1.349 121.203 119.800 0.090 0.000 2.353 80 Q HA 0.518 4.858 4.340 0.000 0.000 0.275 80 Q C -1.752 174.431 176.000 0.304 0.000 1.029 80 Q CA -0.622 55.297 55.803 0.193 0.000 0.848 80 Q CB 2.299 31.086 28.738 0.081 0.000 1.390 80 Q HN 0.652 nan 8.270 nan 0.000 0.401 81 C N 2.287 121.802 119.300 0.357 0.000 2.303 81 C HA 0.451 4.911 4.460 0.000 0.000 0.326 81 C C 1.537 176.681 174.990 0.256 0.000 1.285 81 C CA 0.087 59.304 59.018 0.332 0.000 1.675 81 C CB 0.354 28.324 27.740 0.384 0.000 2.289 81 C HN 0.959 nan 8.230 nan 0.000 0.512 82 S N 3.800 119.630 115.700 0.217 0.000 2.603 82 S HA -0.111 4.359 4.470 0.000 0.000 0.229 82 S C 1.072 175.798 174.600 0.211 0.000 0.972 82 S CA 0.596 58.902 58.200 0.176 0.000 0.935 82 S CB -0.342 62.943 63.200 0.141 0.000 0.769 82 S HN 0.913 nan 8.310 nan 0.000 0.536 83 Y N 2.210 122.566 120.300 0.093 0.000 2.280 83 Y HA 0.097 4.647 4.550 -0.000 0.000 0.267 83 Y C 2.439 178.381 175.900 0.069 0.000 1.070 83 Y CA 0.797 58.939 58.100 0.070 0.000 1.079 83 Y CB -0.737 37.760 38.460 0.061 0.000 1.026 83 Y HN 0.472 nan 8.280 nan 0.000 0.479 84 C N 0.695 120.052 119.300 0.095 0.000 2.480 84 C HA 0.324 4.784 4.460 0.000 0.000 0.317 84 C C 0.101 175.146 174.990 0.092 0.000 1.300 84 C CA -0.093 58.921 59.018 -0.006 0.000 1.706 84 C CB -2.035 25.719 27.740 0.023 0.000 1.840 84 C HN 0.720 nan 8.230 nan 0.000 0.596 85 D N -1.952 118.524 120.400 0.126 0.000 2.983 85 D HA -0.252 4.388 4.640 0.000 0.000 0.225 85 D C -0.238 176.191 176.300 0.214 0.000 1.174 85 D CA 1.294 55.377 54.000 0.138 0.000 0.831 85 D CB -1.879 38.968 40.800 0.079 0.000 1.104 85 D HN 0.793 nan 8.370 nan 0.000 0.421 86 Y N 1.605 121.979 120.300 0.123 0.000 2.637 86 Y HA 0.200 4.750 4.550 0.000 0.000 0.350 86 Y C 0.559 176.623 175.900 0.273 0.000 1.069 86 Y CA -0.217 57.977 58.100 0.157 0.000 1.397 86 Y CB 0.310 38.838 38.460 0.113 0.000 1.163 86 Y HN -0.137 nan 8.280 nan 0.000 0.527 87 K N 8.235 128.613 120.400 -0.037 0.000 2.281 87 K HA 0.346 4.666 4.320 0.000 0.000 0.272 87 K C -1.191 175.316 176.600 -0.156 0.000 1.048 87 K CA -0.429 55.835 56.287 -0.039 0.000 0.898 87 K CB 0.259 32.746 32.500 -0.021 0.000 1.128 87 K HN 0.616 nan 8.250 nan 0.000 0.460 88 F N -0.003 119.753 119.950 -0.323 0.000 2.740 88 F HA 0.604 5.131 4.527 0.000 0.000 0.357 88 F C -0.394 175.391 175.800 -0.026 0.000 1.141 88 F CA -1.110 56.721 58.000 -0.282 0.000 1.044 88 F CB 0.990 39.725 39.000 -0.443 0.000 1.430 88 F HN 0.291 nan 8.300 nan 0.000 0.518 89 T N -1.018 113.594 114.554 0.097 0.000 2.859 89 T HA 0.842 5.192 4.350 0.000 0.000 0.281 89 T C -0.276 174.481 174.700 0.094 0.000 1.005 89 T CA -0.105 62.025 62.100 0.049 0.000 1.025 89 T CB 1.194 70.101 68.868 0.064 0.000 0.977 89 T HN 1.294 nan 8.240 nan 0.000 0.458 90 G N 0.694 109.544 108.800 0.083 0.000 2.772 90 G HA2 0.713 4.673 3.960 0.000 0.000 0.284 90 G HA3 0.713 4.673 3.960 0.000 0.000 0.284 90 G C -0.022 174.912 174.900 0.057 0.000 1.217 90 G CA -0.405 44.694 45.100 -0.002 0.000 0.831 90 G HN 0.965 nan 8.290 nan 0.000 0.523 91 G N -0.732 108.076 108.800 0.013 0.000 2.588 91 G HA2 0.405 4.365 3.960 0.000 0.000 0.278 91 G HA3 0.405 4.365 3.960 0.000 0.000 0.278 91 G C 1.095 176.049 174.900 0.089 0.000 1.307 91 G CA 0.845 45.960 45.100 0.024 0.000 1.016 91 G HN 0.612 nan 8.290 nan 0.000 0.503 92 S N -1.201 114.406 115.700 -0.154 0.000 2.371 92 S HA -0.036 4.434 4.470 0.000 0.000 0.224 92 S C 1.563 175.874 174.600 -0.482 0.000 1.029 92 S CA 1.307 59.219 58.200 -0.480 0.000 0.978 92 S CB -0.264 62.361 63.200 -0.959 0.000 0.833 92 S HN 0.591 nan 8.310 nan 0.000 0.466 93 Y N 0.074 120.513 120.300 0.230 0.000 2.430 93 Y HA 0.414 4.964 4.550 -0.000 0.000 0.254 93 Y C 0.457 176.573 175.900 0.360 0.000 1.088 93 Y CA -0.446 57.821 58.100 0.278 0.000 1.267 93 Y CB 0.512 39.056 38.460 0.140 0.000 1.204 93 Y HN -0.124 nan 8.280 nan 0.000 0.515 94 K N 2.095 122.643 120.400 0.248 0.000 2.207 94 K HA 0.253 4.573 4.320 0.000 0.000 0.255 94 K C -2.165 174.124 176.600 -0.519 0.000 0.941 94 K CA -2.017 54.192 56.287 -0.130 0.000 0.825 94 K CB 1.852 34.299 32.500 -0.089 0.000 1.119 94 K HN -0.233 nan 8.250 nan 0.000 0.430 95 P HA -0.039 nan 4.420 nan 0.000 0.231 95 P C -0.715 176.266 177.300 -0.531 0.000 1.168 95 P CA 0.839 63.095 63.100 -1.406 0.000 0.779 95 P CB 0.605 31.466 31.700 -1.399 0.000 0.844 96 E N -0.297 119.687 120.200 -0.359 0.000 2.287 96 E HA 0.243 4.593 4.350 0.000 0.000 0.274 96 E C -0.521 176.008 176.600 -0.118 0.000 0.896 96 E CA -0.480 55.822 56.400 -0.164 0.000 0.788 96 E CB 1.840 31.470 29.700 -0.117 0.000 1.244 96 E HN -0.061 nan 8.360 nan 0.000 0.408 97 T N -0.356 114.158 114.554 -0.066 0.000 2.928 97 T HA 0.331 4.681 4.350 0.000 0.000 0.284 97 T C -2.011 172.676 174.700 -0.021 0.000 1.008 97 T CA -2.003 60.076 62.100 -0.034 0.000 1.057 97 T CB 1.575 70.433 68.868 -0.017 0.000 1.018 97 T HN 0.070 nan 8.240 nan 0.000 0.493 98 P HA 0.066 nan 4.420 nan 0.000 0.223 98 P C 1.501 178.800 177.300 -0.003 0.000 1.144 98 P CA 0.721 63.818 63.100 -0.005 0.000 0.783 98 P CB -0.202 31.499 31.700 0.002 0.000 0.771 99 G N -0.926 107.873 108.800 -0.002 0.000 2.603 99 G HA2 -0.027 3.933 3.960 0.000 0.000 0.214 99 G HA3 -0.027 3.933 3.960 0.000 0.000 0.214 99 G C 1.562 176.462 174.900 -0.000 0.000 1.140 99 G CA 0.532 45.632 45.100 0.001 0.000 0.800 99 G HN 0.342 nan 8.290 nan 0.000 0.533 100 G N 0.514 109.312 108.800 -0.003 0.000 2.623 100 G HA2 0.016 3.976 3.960 0.000 0.000 0.214 100 G HA3 0.016 3.976 3.960 0.000 0.000 0.214 100 G C 1.588 176.487 174.900 -0.001 0.000 1.138 100 G CA 0.274 45.373 45.100 -0.000 0.000 0.794 100 G HN 0.433 nan 8.290 nan 0.000 0.535 101 K N 0.103 120.500 120.400 -0.006 0.000 2.400 101 K HA 0.056 4.376 4.320 0.000 0.000 0.194 101 K C 2.167 178.764 176.600 -0.004 0.000 1.033 101 K CA 0.721 57.004 56.287 -0.007 0.000 1.021 101 K CB 0.259 32.753 32.500 -0.011 0.000 0.808 101 K HN 0.126 nan 8.250 nan 0.000 0.505 102 T N 0.652 115.205 114.554 -0.002 0.000 3.023 102 T HA -0.042 4.308 4.350 0.000 0.000 0.266 102 T C 1.911 176.612 174.700 0.001 0.000 1.093 102 T CA 0.686 62.786 62.100 -0.000 0.000 1.129 102 T CB 0.059 68.927 68.868 0.001 0.000 0.899 102 T HN -0.060 nan 8.240 nan 0.000 0.491 103 V N 1.478 121.393 119.914 0.002 0.000 2.548 103 V HA -0.060 4.060 4.120 0.000 0.000 0.249 103 V C 2.494 178.589 176.094 0.002 0.000 1.055 103 V CA 1.191 63.493 62.300 0.004 0.000 1.065 103 V CB -0.631 31.196 31.823 0.007 0.000 0.681 103 V HN 0.361 nan 8.190 nan 0.000 0.462 104 R N 0.034 120.534 120.500 0.000 0.000 2.120 104 R HA -0.096 4.244 4.340 0.000 0.000 0.234 104 R C 2.562 178.860 176.300 -0.003 0.000 1.123 104 R CA 1.219 57.317 56.100 -0.003 0.000 0.975 104 R CB -0.285 30.011 30.300 -0.006 0.000 0.866 104 R HN 0.515 nan 8.270 nan 0.000 0.446 105 R N 0.521 121.020 120.500 -0.003 0.000 2.075 105 R HA -0.064 4.276 4.340 0.000 0.000 0.230 105 R C 1.392 177.691 176.300 -0.002 0.000 1.140 105 R CA 1.613 57.712 56.100 -0.003 0.000 0.928 105 R CB -0.237 30.062 30.300 -0.002 0.000 0.834 105 R HN 0.199 nan 8.270 nan 0.000 0.429 106 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 58.200 58.200 -0.000 0.000 1.107 106 S CB 0.000 63.200 63.200 0.001 0.000 0.593 106 S HN 0.000 nan 8.310 nan 0.000 0.517