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 1vq8_1_Z DATA FIRST_RESID 10 DATA SEQUENCE RSGRFGARYG 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 10 R HA 0.000 nan 4.340 nan 0.000 0.000 10 R C 0.000 176.213 176.300 -0.144 0.000 0.000 10 R CA 0.000 56.057 56.100 -0.072 0.000 0.000 10 R CB 0.000 30.282 30.300 -0.031 0.000 0.000 11 S N 0.825 116.462 115.700 -0.105 0.000 2.803 11 S HA 0.107 4.577 4.470 -0.000 0.000 0.228 11 S C 1.199 175.751 174.600 -0.080 0.000 0.953 11 S CA 0.329 58.433 58.200 -0.159 0.000 0.983 11 S CB 0.225 63.510 63.200 0.141 0.000 0.784 11 S HN 0.588 nan 8.310 nan 0.000 0.498 12 G N 2.699 111.446 108.800 -0.088 0.000 2.484 12 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 12 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 12 G C 1.513 176.393 174.900 -0.034 0.000 1.130 12 G CA -0.011 45.071 45.100 -0.030 0.000 0.784 12 G HN 0.628 nan 8.290 nan 0.000 0.543 13 R N -0.470 119.950 120.500 -0.132 0.000 2.235 13 R HA 0.150 4.490 4.340 -0.000 0.000 0.213 13 R C 1.539 177.888 176.300 0.083 0.000 1.059 13 R CA 0.507 56.554 56.100 -0.088 0.000 0.997 13 R CB -0.606 29.580 30.300 -0.191 0.000 0.884 13 R HN 0.408 nan 8.270 nan 0.000 0.462 14 F N 2.002 122.007 119.950 0.092 0.000 2.811 14 F HA 0.156 4.683 4.527 0.000 0.000 0.301 14 F C 1.771 177.564 175.800 -0.010 0.000 1.151 14 F CA -0.100 57.992 58.000 0.153 0.000 1.412 14 F CB 0.117 39.292 39.000 0.291 0.000 1.113 14 F HN 0.331 nan 8.300 nan 0.000 0.579 15 G N 1.436 110.326 108.800 0.150 0.000 2.582 15 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.300 15 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.300 15 G C 0.844 175.745 174.900 0.001 0.000 1.300 15 G CA 0.098 45.223 45.100 0.042 0.000 0.959 15 G HN 0.442 nan 8.290 nan 0.000 0.548 16 A N 0.107 122.895 122.820 -0.054 0.000 2.327 16 A HA 0.468 4.788 4.320 -0.000 0.000 0.228 16 A C 1.328 178.817 177.584 -0.159 0.000 1.275 16 A CA 0.898 52.892 52.037 -0.071 0.000 0.875 16 A CB -0.195 18.772 19.000 -0.055 0.000 0.925 16 A HN 0.561 nan 8.150 nan 0.000 0.493 17 R N -2.234 118.077 120.500 -0.315 0.000 2.573 17 R HA 0.540 4.880 4.340 -0.000 0.000 0.272 17 R C -0.039 175.848 176.300 -0.688 0.000 1.009 17 R CA -0.407 55.285 56.100 -0.680 0.000 1.059 17 R CB 0.336 29.869 30.300 -1.277 0.000 1.112 17 R HN 0.453 nan 8.270 nan 0.000 0.517 18 Y N -1.055 119.195 120.300 -0.084 0.000 3.297 18 Y HA -0.348 4.202 4.550 -0.000 0.000 0.442 18 Y C 0.910 176.770 175.900 -0.067 0.000 1.265 18 Y CA 0.752 58.782 58.100 -0.116 0.000 2.337 18 Y CB -1.609 36.708 38.460 -0.238 0.000 0.876 18 Y HN 1.030 nan 8.280 nan 0.000 0.487 19 G N -0.110 108.726 108.800 0.060 0.000 2.663 19 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 19 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 19 G C 0.045 174.982 174.900 0.062 0.000 1.288 19 G CA -0.173 44.953 45.100 0.044 0.000 0.836 19 G HN 0.305 nan 8.290 nan 0.000 0.584 20 R N -0.366 120.160 120.500 0.044 0.000 2.171 20 R HA -0.099 4.241 4.340 -0.000 0.000 0.226 20 R C 2.758 179.088 176.300 0.050 0.000 1.113 20 R CA 2.410 58.537 56.100 0.046 0.000 0.887 20 R CB -1.034 29.284 30.300 0.030 0.000 0.830 20 R HN 0.489 nan 8.270 nan 0.000 0.432 21 V N 0.928 120.863 119.914 0.035 0.000 2.226 21 V HA -0.359 3.761 4.120 -0.000 0.000 0.254 21 V C 2.440 178.553 176.094 0.031 0.000 1.065 21 V CA 2.350 64.666 62.300 0.028 0.000 1.039 21 V CB -0.721 31.112 31.823 0.016 0.000 0.653 21 V HN 0.433 nan 8.190 nan 0.000 0.450 22 S N -0.150 115.566 115.700 0.027 0.000 2.378 22 S HA -0.295 4.175 4.470 -0.000 0.000 0.229 22 S C 1.902 176.538 174.600 0.059 0.000 1.052 22 S CA 2.409 60.615 58.200 0.009 0.000 1.084 22 S CB -0.434 62.751 63.200 -0.025 0.000 0.950 22 S HN 0.789 nan 8.310 nan 0.000 0.440 23 R N 0.885 121.461 120.500 0.127 0.000 2.297 23 R HA 0.223 4.563 4.340 -0.000 0.000 0.197 23 R C 2.127 178.510 176.300 0.139 0.000 0.943 23 R CA 0.515 56.752 56.100 0.229 0.000 1.038 23 R CB -0.180 30.345 30.300 0.375 0.000 0.957 23 R HN 0.262 nan 8.270 nan 0.000 0.484 24 R N 1.454 122.005 120.500 0.085 0.000 2.073 24 R HA 0.042 4.382 4.340 -0.000 0.000 0.229 24 R C 1.937 178.260 176.300 0.039 0.000 1.120 24 R CA 0.983 57.116 56.100 0.055 0.000 0.967 24 R CB 0.044 30.367 30.300 0.039 0.000 0.862 24 R HN 0.193 nan 8.270 nan 0.000 0.436 25 R N 0.031 120.549 120.500 0.030 0.000 2.075 25 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 25 R C 2.265 178.561 176.300 -0.007 0.000 1.126 25 R CA 1.405 57.508 56.100 0.005 0.000 0.963 25 R CB -0.353 29.940 30.300 -0.011 0.000 0.858 25 R HN 0.108 nan 8.270 nan 0.000 0.435 26 V N 1.388 121.318 119.914 0.026 0.000 2.469 26 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 26 V C 2.433 178.533 176.094 0.010 0.000 1.064 26 V CA 1.964 64.282 62.300 0.030 0.000 1.066 26 V CB -0.736 31.198 31.823 0.185 0.000 0.667 26 V HN 0.391 nan 8.190 nan 0.000 0.461 27 A N 0.065 122.901 122.820 0.027 0.000 1.832 27 A HA -0.198 4.122 4.320 -0.000 0.000 0.214 27 A C 2.169 179.760 177.584 0.011 0.000 1.200 27 A CA 1.640 53.685 52.037 0.013 0.000 0.610 27 A CB -0.548 18.466 19.000 0.024 0.000 0.842 27 A HN 0.579 nan 8.150 nan 0.000 0.444 28 E N -0.109 120.099 120.200 0.014 0.000 2.070 28 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 28 E C 1.957 178.569 176.600 0.021 0.000 1.004 28 E CA 1.485 57.896 56.400 0.018 0.000 0.805 28 E CB -0.445 29.265 29.700 0.017 0.000 0.744 28 E HN 0.669 nan 8.360 nan 0.000 0.451 29 I N 1.300 121.866 120.570 -0.006 0.000 2.127 29 I HA -0.281 3.889 4.170 -0.000 0.000 0.241 29 I C 2.272 178.403 176.117 0.023 0.000 1.075 29 I CA 1.439 62.725 61.300 -0.024 0.000 1.334 29 I CB -0.296 37.604 38.000 -0.166 0.000 1.040 29 I HN 0.113 nan 8.210 nan 0.000 0.405 30 E N -0.227 119.976 120.200 0.005 0.000 2.274 30 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 30 E C 2.191 178.832 176.600 0.068 0.000 0.996 30 E CA 0.904 57.330 56.400 0.042 0.000 0.840 30 E CB 0.011 29.713 29.700 0.002 0.000 0.772 30 E HN 0.320 nan 8.360 nan 0.000 0.491 31 S N 0.924 116.655 115.700 0.052 0.000 2.371 31 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 31 S C 1.957 176.609 174.600 0.087 0.000 1.029 31 S CA 1.033 59.265 58.200 0.053 0.000 0.978 31 S CB 0.032 63.252 63.200 0.034 0.000 0.833 31 S HN 0.239 nan 8.310 nan 0.000 0.466 32 E N -0.036 120.228 120.200 0.108 0.000 2.208 32 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 32 E C 2.034 178.799 176.600 0.275 0.000 0.988 32 E CA 0.533 57.026 56.400 0.155 0.000 0.828 32 E CB -0.137 29.639 29.700 0.127 0.000 0.763 32 E HN 0.562 nan 8.360 nan 0.000 0.478 33 M N 0.525 120.286 119.600 0.269 0.000 2.175 33 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 33 M C 1.058 177.652 176.300 0.490 0.000 1.063 33 M CA 1.231 56.773 55.300 0.403 0.000 1.119 33 M CB 0.162 32.958 32.600 0.327 0.000 1.377 33 M HN 0.014 nan 8.290 nan 0.000 0.415 34 N N 0.672 119.537 118.700 0.275 0.000 2.353 34 N HA 0.040 4.779 4.740 -0.000 0.000 0.185 34 N C -0.370 175.166 175.510 0.042 0.000 1.098 34 N CA 0.226 53.388 53.050 0.188 0.000 0.872 34 N CB 0.023 38.570 38.487 0.099 0.000 0.970 34 N HN 0.535 nan 8.380 nan 0.000 0.467 35 E N 1.212 121.388 120.200 -0.040 0.000 2.438 35 E HA -0.013 4.337 4.350 -0.000 0.000 0.261 35 E C -0.493 175.759 176.600 -0.580 0.000 1.103 35 E CA 0.199 56.463 56.400 -0.226 0.000 0.959 35 E CB 0.567 30.169 29.700 -0.163 0.000 0.958 35 E HN 0.078 nan 8.360 nan 0.000 0.447 36 D N 1.727 121.910 120.400 -0.361 0.000 2.348 36 D HA 0.104 4.744 4.640 -0.000 0.000 0.253 36 D C -0.206 175.860 176.300 -0.391 0.000 1.161 36 D CA 0.303 54.122 54.000 -0.301 0.000 0.876 36 D CB 0.518 41.251 40.800 -0.113 0.000 1.160 36 D HN 0.295 nan 8.370 nan 0.000 0.459 37 H N 0.135 119.238 119.070 0.056 0.000 2.472 37 H HA 0.443 4.999 4.556 0.000 0.000 0.338 37 H C -0.122 175.230 175.328 0.041 0.000 1.133 37 H CA -0.852 55.209 56.048 0.023 0.000 1.216 37 H CB 1.487 31.235 29.762 -0.023 0.000 1.497 37 H HN 0.356 nan 8.280 nan 0.000 0.500 38 A N 2.252 125.147 122.820 0.124 0.000 2.438 38 A HA 0.120 4.440 4.320 -0.000 0.000 0.280 38 A C 0.828 178.459 177.584 0.077 0.000 1.160 38 A CA -0.356 51.724 52.037 0.072 0.000 0.821 38 A CB -0.642 18.376 19.000 0.030 0.000 1.101 38 A HN 0.841 nan 8.150 nan 0.000 0.515 39 C N 5.259 124.619 119.300 0.099 0.000 2.611 39 C HA 0.238 4.697 4.460 -0.000 0.000 0.416 39 C C -0.718 174.253 174.990 -0.031 0.000 1.366 39 C CA -0.919 58.156 59.018 0.095 0.000 1.761 39 C CB -0.077 27.758 27.740 0.158 0.000 2.619 39 C HN 0.781 nan 8.230 nan 0.000 0.606 40 P HA -0.037 nan 4.420 nan 0.000 0.220 40 P C 1.099 178.253 177.300 -0.243 0.000 1.152 40 P CA 1.096 64.067 63.100 -0.215 0.000 0.812 40 P CB 0.056 31.553 31.700 -0.339 0.000 0.792 41 N N -0.253 118.243 118.700 -0.341 0.000 2.073 41 N HA -0.089 4.651 4.740 -0.000 0.000 0.190 41 N C 0.928 176.336 175.510 -0.171 0.000 1.075 41 N CA 1.157 53.958 53.050 -0.415 0.000 0.866 41 N CB -1.052 37.084 38.487 -0.585 0.000 1.051 41 N HN 0.171 nan 8.380 nan 0.000 0.437 42 C N -1.898 117.367 119.300 -0.058 0.000 2.672 42 C HA 0.722 5.182 4.460 -0.000 0.000 0.317 42 C C 1.755 176.754 174.990 0.016 0.000 2.142 42 C CA -0.039 58.996 59.018 0.029 0.000 1.910 42 C CB 0.068 27.916 27.740 0.181 0.000 1.919 42 C HN 0.484 nan 8.230 nan 0.000 0.515 43 G N -0.685 108.133 108.800 0.030 0.000 3.441 43 G HA2 0.316 4.276 3.960 -0.000 0.000 0.263 43 G HA3 0.316 4.276 3.960 -0.000 0.000 0.263 43 G C 0.033 174.935 174.900 0.003 0.000 1.014 43 G CA 0.080 45.182 45.100 0.004 0.000 0.833 43 G HN 0.723 nan 8.290 nan 0.000 0.514 44 E N 1.578 121.784 120.200 0.009 0.000 2.392 44 E HA 0.169 4.519 4.350 -0.000 0.000 0.264 44 E C -0.303 176.308 176.600 0.018 0.000 1.024 44 E CA -0.091 56.287 56.400 -0.035 0.000 0.903 44 E CB 0.649 30.272 29.700 -0.128 0.000 0.963 44 E HN 0.070 nan 8.360 nan 0.000 0.432 45 D N 4.420 124.817 120.400 -0.006 0.000 2.713 45 D HA 0.073 4.713 4.640 -0.000 0.000 0.229 45 D C 0.175 176.494 176.300 0.031 0.000 1.136 45 D CA 0.182 54.191 54.000 0.015 0.000 1.010 45 D CB 0.203 40.992 40.800 -0.020 0.000 1.084 45 D HN 0.203 nan 8.370 nan 0.000 0.495 46 R N 0.243 120.799 120.500 0.093 0.000 2.629 46 R HA 0.172 4.512 4.340 -0.000 0.000 0.408 46 R C -0.236 176.184 176.300 0.200 0.000 1.057 46 R CA -0.272 55.903 56.100 0.125 0.000 1.119 46 R CB 1.340 31.723 30.300 0.139 0.000 1.403 46 R HN 0.024 nan 8.270 nan 0.000 0.576 47 V N 2.250 122.318 119.914 0.256 0.000 2.498 47 V HA 0.181 4.301 4.120 -0.000 0.000 0.279 47 V C -0.025 176.335 176.094 0.443 0.000 1.048 47 V CA 0.019 62.545 62.300 0.376 0.000 0.967 47 V CB 1.477 33.574 31.823 0.456 0.000 0.988 47 V HN 0.115 nan 8.190 nan 0.000 0.473 48 D N 3.410 124.050 120.400 0.400 0.000 2.575 48 D HA 0.325 4.965 4.640 -0.000 0.000 0.236 48 D C -0.288 176.171 176.300 0.264 0.000 1.075 48 D CA -0.713 53.502 54.000 0.358 0.000 0.860 48 D CB 2.175 43.082 40.800 0.179 0.000 1.475 48 D HN 0.348 nan 8.370 nan 0.000 0.474 49 R N 1.000 121.531 120.500 0.051 0.000 2.543 49 R HA 0.031 4.371 4.340 -0.000 0.000 0.277 49 R C 0.424 176.504 176.300 -0.367 0.000 1.074 49 R CA 0.080 55.801 56.100 -0.632 0.000 1.076 49 R CB 0.654 30.386 30.300 -0.945 0.000 0.993 49 R HN 0.366 nan 8.270 nan 0.000 0.459 50 Q N 1.462 121.004 119.800 -0.431 0.000 2.350 50 Q HA 0.254 4.594 4.340 -0.000 0.000 0.225 50 Q C 0.443 176.286 176.000 -0.261 0.000 0.878 50 Q CA 0.576 56.225 55.803 -0.257 0.000 0.935 50 Q CB 1.706 30.322 28.738 -0.203 0.000 1.099 50 Q HN 0.897 nan 8.270 nan 0.000 0.527 51 G N -0.387 108.191 108.800 -0.370 0.000 2.325 51 G HA2 0.107 4.066 3.960 -0.000 0.000 0.295 51 G HA3 0.107 4.066 3.960 -0.000 0.000 0.295 51 G C -1.243 173.430 174.900 -0.378 0.000 1.274 51 G CA -0.790 44.135 45.100 -0.291 0.000 0.857 51 G HN -0.168 nan 8.290 nan 0.000 0.499 52 T N 1.251 115.640 114.554 -0.275 0.000 2.792 52 T HA 0.395 4.745 4.350 -0.000 0.000 0.286 52 T C 1.604 176.117 174.700 -0.312 0.000 0.970 52 T CA 2.064 63.990 62.100 -0.290 0.000 1.187 52 T CB 0.217 68.967 68.868 -0.197 0.000 0.915 52 T HN 2.299 nan 8.240 nan 0.000 0.529 53 G N 3.790 112.370 108.800 -0.367 0.000 2.166 53 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 53 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 53 G C 0.161 174.871 174.900 -0.318 0.000 0.986 53 G CA -0.123 44.842 45.100 -0.225 0.000 0.683 53 G HN 0.738 nan 8.290 nan 0.000 0.527 54 I N -0.358 119.844 120.570 -0.614 0.000 2.389 54 I HA 0.551 4.721 4.170 -0.000 0.000 0.288 54 I C -0.250 175.352 176.117 -0.858 0.000 0.999 54 I CA -0.958 60.012 61.300 -0.549 0.000 1.129 54 I CB 0.935 38.723 38.000 -0.353 0.000 1.288 54 I HN 0.097 nan 8.210 nan 0.000 0.444 55 W N 5.031 125.991 121.300 -0.566 0.000 2.781 55 W HA 0.683 5.343 4.660 -0.000 0.000 0.345 55 W C -0.317 175.940 176.519 -0.437 0.000 1.085 55 W CA -0.557 56.448 57.345 -0.567 0.000 1.198 55 W CB 1.291 30.227 29.460 -0.873 0.000 1.423 55 W HN 0.321 nan 8.180 nan 0.000 0.532 56 Q N 1.405 121.264 119.800 0.099 0.000 2.340 56 Q HA 0.510 4.850 4.340 -0.000 0.000 0.276 56 Q C -1.489 174.669 176.000 0.263 0.000 1.048 56 Q CA -0.723 55.175 55.803 0.159 0.000 0.832 56 Q CB 2.454 31.230 28.738 0.063 0.000 1.373 56 Q HN 0.720 nan 8.270 nan 0.000 0.409 57 C N 2.654 122.137 119.300 0.305 0.000 2.347 57 C HA 0.419 4.879 4.460 -0.000 0.000 0.353 57 C C 1.676 176.798 174.990 0.220 0.000 1.273 57 C CA 0.272 59.466 59.018 0.294 0.000 1.861 57 C CB -0.087 27.855 27.740 0.337 0.000 2.420 57 C HN 0.959 nan 8.230 nan 0.000 0.542 58 S N 4.230 120.051 115.700 0.201 0.000 2.481 58 S HA -0.151 4.319 4.470 -0.000 0.000 0.231 58 S C 1.385 176.102 174.600 0.195 0.000 0.996 58 S CA 0.778 59.076 58.200 0.162 0.000 0.942 58 S CB -0.444 62.838 63.200 0.136 0.000 0.768 58 S HN 0.954 nan 8.310 nan 0.000 0.520 59 Y N 2.626 122.977 120.300 0.085 0.000 2.134 59 Y HA -0.019 4.531 4.550 -0.000 0.000 0.283 59 Y C 2.614 178.555 175.900 0.069 0.000 1.108 59 Y CA 1.011 59.151 58.100 0.067 0.000 1.096 59 Y CB -0.871 37.625 38.460 0.060 0.000 1.005 59 Y HN 0.508 nan 8.280 nan 0.000 0.487 60 C N -0.670 118.589 119.300 -0.068 0.000 2.791 60 C HA 0.334 4.794 4.460 -0.000 0.000 0.270 60 C C 0.410 175.410 174.990 0.017 0.000 1.257 60 C CA 0.076 58.999 59.018 -0.158 0.000 1.699 60 C CB -0.655 27.019 27.740 -0.110 0.000 1.904 60 C HN 0.642 nan 8.230 nan 0.000 0.603 61 D N -1.590 118.868 120.400 0.097 0.000 3.076 61 D HA -0.224 4.416 4.640 -0.000 0.000 0.218 61 D C -0.224 176.194 176.300 0.197 0.000 1.156 61 D CA 1.254 55.327 54.000 0.121 0.000 0.921 61 D CB -1.982 38.858 40.800 0.066 0.000 1.113 61 D HN 0.751 nan 8.370 nan 0.000 0.418 62 Y N 2.044 122.411 120.300 0.112 0.000 2.650 62 Y HA 0.196 4.746 4.550 0.000 0.000 0.342 62 Y C 0.615 176.684 175.900 0.282 0.000 1.110 62 Y CA 0.088 58.281 58.100 0.154 0.000 1.438 62 Y CB 0.296 38.828 38.460 0.120 0.000 1.181 62 Y HN -0.145 nan 8.280 nan 0.000 0.526 63 K N 7.888 128.230 120.400 -0.097 0.000 2.240 63 K HA 0.446 4.766 4.320 -0.000 0.000 0.271 63 K C -1.376 175.080 176.600 -0.241 0.000 1.018 63 K CA -0.467 55.754 56.287 -0.110 0.000 0.874 63 K CB 0.466 32.930 32.500 -0.060 0.000 1.098 63 K HN 0.627 nan 8.250 nan 0.000 0.458 64 F N -0.534 119.210 119.950 -0.345 0.000 2.715 64 F HA 0.488 5.015 4.527 -0.000 0.000 0.318 64 F C -0.586 175.203 175.800 -0.019 0.000 1.141 64 F CA -1.135 56.696 58.000 -0.282 0.000 0.950 64 F CB 0.996 39.721 39.000 -0.459 0.000 1.374 64 F HN 0.366 nan 8.300 nan 0.000 0.477 65 T N -0.950 113.636 114.554 0.055 0.000 2.928 65 T HA 0.869 5.219 4.350 -0.000 0.000 0.284 65 T C -0.177 174.619 174.700 0.160 0.000 1.008 65 T CA 0.069 62.190 62.100 0.036 0.000 1.057 65 T CB 1.253 70.154 68.868 0.055 0.000 1.018 65 T HN 1.490 nan 8.240 nan 0.000 0.493 66 G N 0.231 109.141 108.800 0.183 0.000 2.677 66 G HA2 0.661 4.621 3.960 -0.000 0.000 0.283 66 G HA3 0.661 4.621 3.960 -0.000 0.000 0.283 66 G C 0.041 175.051 174.900 0.183 0.000 1.221 66 G CA -0.401 44.794 45.100 0.159 0.000 0.851 66 G HN 0.978 nan 8.290 nan 0.000 0.504 67 G N -0.651 108.238 108.800 0.149 0.000 2.683 67 G HA2 0.395 4.355 3.960 -0.000 0.000 0.260 67 G HA3 0.395 4.355 3.960 -0.000 0.000 0.260 67 G C 1.090 176.071 174.900 0.135 0.000 1.238 67 G CA 0.858 46.024 45.100 0.109 0.000 0.934 67 G HN 0.665 nan 8.290 nan 0.000 0.534 68 S N -1.161 114.460 115.700 -0.131 0.000 2.395 68 S HA -0.005 4.465 4.470 -0.000 0.000 0.225 68 S C 1.425 175.709 174.600 -0.526 0.000 1.027 68 S CA 1.099 59.000 58.200 -0.498 0.000 0.965 68 S CB -0.208 62.410 63.200 -0.969 0.000 0.812 68 S HN 0.593 nan 8.310 nan 0.000 0.482 69 Y N 0.527 120.963 120.300 0.228 0.000 2.453 69 Y HA 0.426 4.976 4.550 -0.000 0.000 0.247 69 Y C 0.245 176.392 175.900 0.412 0.000 1.124 69 Y CA -0.503 57.760 58.100 0.271 0.000 1.243 69 Y CB 0.501 39.047 38.460 0.143 0.000 1.213 69 Y HN -0.081 nan 8.280 nan 0.000 0.523 70 K N 1.001 121.629 120.400 0.380 0.000 2.435 70 K HA 0.294 4.614 4.320 -0.000 0.000 0.251 70 K C -2.371 173.899 176.600 -0.551 0.000 0.954 70 K CA -2.064 54.154 56.287 -0.115 0.000 0.820 70 K CB 2.303 34.757 32.500 -0.076 0.000 1.292 70 K HN -0.350 nan 8.250 nan 0.000 0.436 71 P HA -0.083 nan 4.420 nan 0.000 0.225 71 P C -0.684 176.346 177.300 -0.450 0.000 1.156 71 P CA 1.030 63.263 63.100 -1.445 0.000 0.787 71 P CB 0.526 31.413 31.700 -1.355 0.000 0.802 72 E N -0.446 119.578 120.200 -0.293 0.000 2.272 72 E HA 0.362 4.712 4.350 -0.000 0.000 0.269 72 E C -0.301 176.260 176.600 -0.065 0.000 0.877 72 E CA -0.644 55.689 56.400 -0.111 0.000 0.755 72 E CB 2.019 31.669 29.700 -0.083 0.000 1.192 72 E HN -0.057 nan 8.360 nan 0.000 0.422 73 T N -0.944 113.598 114.554 -0.020 0.000 2.950 73 T HA 0.372 4.722 4.350 -0.000 0.000 0.288 73 T C -2.155 172.547 174.700 0.005 0.000 1.035 73 T CA -2.184 59.917 62.100 0.002 0.000 1.028 73 T CB 1.780 70.658 68.868 0.017 0.000 1.109 73 T HN 0.008 nan 8.240 nan 0.000 0.514 74 P HA -0.029 nan 4.420 nan 0.000 0.214 74 P C 1.862 179.168 177.300 0.010 0.000 1.163 74 P CA 1.630 64.736 63.100 0.010 0.000 0.889 74 P CB -0.457 31.252 31.700 0.015 0.000 0.790 75 G N -0.752 108.056 108.800 0.013 0.000 2.442 75 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 75 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 75 G C 1.794 176.701 174.900 0.012 0.000 1.141 75 G CA 0.988 46.095 45.100 0.012 0.000 0.763 75 G HN 0.384 nan 8.290 nan 0.000 0.554 76 G N 0.716 109.524 108.800 0.013 0.000 2.422 76 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 76 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 76 G C 1.744 176.650 174.900 0.009 0.000 1.146 76 G CA 0.951 46.059 45.100 0.015 0.000 0.769 76 G HN 0.492 nan 8.290 nan 0.000 0.547 77 K N -0.076 120.326 120.400 0.003 0.000 2.439 77 K HA 0.035 4.355 4.320 -0.000 0.000 0.197 77 K C 2.409 179.009 176.600 0.001 0.000 1.041 77 K CA 0.874 57.161 56.287 -0.001 0.000 0.970 77 K CB 0.024 32.522 32.500 -0.005 0.000 0.773 77 K HN 0.177 nan 8.250 nan 0.000 0.479 78 T N 0.645 115.202 114.554 0.004 0.000 2.851 78 T HA -0.059 4.291 4.350 -0.000 0.000 0.262 78 T C 1.943 176.645 174.700 0.004 0.000 1.043 78 T CA 0.694 62.797 62.100 0.004 0.000 1.140 78 T CB 0.024 68.895 68.868 0.006 0.000 0.872 78 T HN -0.081 nan 8.240 nan 0.000 0.446 79 V N 2.179 122.097 119.914 0.006 0.000 2.278 79 V HA -0.314 3.806 4.120 -0.000 0.000 0.251 79 V C 2.540 178.636 176.094 0.004 0.000 1.062 79 V CA 1.903 64.207 62.300 0.007 0.000 1.038 79 V CB -0.692 31.137 31.823 0.011 0.000 0.646 79 V HN 0.445 nan 8.190 nan 0.000 0.447 80 R N -0.317 120.184 120.500 0.002 0.000 2.115 80 R HA -0.217 4.123 4.340 -0.000 0.000 0.239 80 R C 2.439 178.738 176.300 -0.002 0.000 1.133 80 R CA 2.008 58.107 56.100 -0.001 0.000 0.935 80 R CB -0.552 29.745 30.300 -0.006 0.000 0.853 80 R HN 0.504 nan 8.270 nan 0.000 0.433 81 R N 1.044 121.543 120.500 -0.002 0.000 2.292 81 R HA -0.144 4.196 4.340 -0.000 0.000 0.216 81 R C 1.534 177.834 176.300 -0.001 0.000 1.071 81 R CA 1.771 57.870 56.100 -0.001 0.000 0.838 81 R CB -0.926 29.374 30.300 -0.000 0.000 0.800 81 R HN 0.322 nan 8.270 nan 0.000 0.434 82 S N 0.000 115.701 115.700 0.001 0.000 2.498 82 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 82 S CA 0.000 58.201 58.200 0.001 0.000 1.107 82 S CB 0.000 63.202 63.200 0.003 0.000 0.593 82 S HN 0.000 nan 8.310 nan 0.000 0.517