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 1vq9_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 0.000 176.197 176.300 -0.172 0.000 0.000 10 R CA 0.000 56.050 56.100 -0.084 0.000 0.000 10 R CB 0.000 30.278 30.300 -0.037 0.000 0.000 11 S N 0.797 116.417 115.700 -0.134 0.000 2.743 11 S HA 0.159 4.629 4.470 -0.000 0.000 0.230 11 S C 1.112 175.661 174.600 -0.084 0.000 0.950 11 S CA 0.175 58.245 58.200 -0.218 0.000 0.976 11 S CB 0.660 63.940 63.200 0.134 0.000 0.779 11 S HN 0.600 nan 8.310 nan 0.000 0.487 12 G N 2.657 111.405 108.800 -0.086 0.000 2.534 12 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 12 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 12 G C 1.524 176.411 174.900 -0.022 0.000 1.128 12 G CA -0.048 45.037 45.100 -0.025 0.000 0.784 12 G HN 0.607 nan 8.290 nan 0.000 0.542 13 R N -0.605 119.835 120.500 -0.100 0.000 2.236 13 R HA 0.198 4.538 4.340 -0.000 0.000 0.208 13 R C 1.660 178.036 176.300 0.126 0.000 1.036 13 R CA 0.342 56.412 56.100 -0.050 0.000 1.001 13 R CB -0.573 29.640 30.300 -0.145 0.000 0.896 13 R HN 0.405 nan 8.270 nan 0.000 0.464 14 F N 1.978 121.988 119.950 0.100 0.000 2.710 14 F HA 0.126 4.653 4.527 0.000 0.000 0.298 14 F C 1.751 177.529 175.800 -0.038 0.000 1.137 14 F CA 0.066 58.175 58.000 0.181 0.000 1.444 14 F CB 0.095 39.278 39.000 0.306 0.000 1.111 14 F HN 0.347 nan 8.300 nan 0.000 0.580 15 G N 1.207 110.092 108.800 0.142 0.000 2.578 15 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.284 15 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.284 15 G C 0.751 175.633 174.900 -0.031 0.000 1.283 15 G CA -0.041 45.072 45.100 0.022 0.000 0.944 15 G HN 0.448 nan 8.290 nan 0.000 0.558 16 A N 0.112 122.887 122.820 -0.075 0.000 2.265 16 A HA 0.448 4.768 4.320 -0.000 0.000 0.213 16 A C 1.335 178.814 177.584 -0.174 0.000 1.255 16 A CA 1.229 53.214 52.037 -0.088 0.000 0.862 16 A CB -0.272 18.689 19.000 -0.064 0.000 0.852 16 A HN 0.583 nan 8.150 nan 0.000 0.484 17 R N -2.651 117.641 120.500 -0.346 0.000 2.758 17 R HA 0.584 4.924 4.340 -0.000 0.000 0.265 17 R C -0.014 175.876 176.300 -0.683 0.000 1.016 17 R CA -0.514 55.183 56.100 -0.671 0.000 1.040 17 R CB 0.501 30.051 30.300 -1.250 0.000 1.152 17 R HN 0.421 nan 8.270 nan 0.000 0.503 18 Y N -0.905 119.348 120.300 -0.079 0.000 3.021 18 Y HA -0.355 4.195 4.550 -0.000 0.000 0.469 18 Y C 0.935 176.791 175.900 -0.073 0.000 1.266 18 Y CA 0.714 58.740 58.100 -0.123 0.000 2.486 18 Y CB -1.548 36.752 38.460 -0.266 0.000 0.892 18 Y HN 1.014 nan 8.280 nan 0.000 0.506 19 G N 0.110 108.947 108.800 0.062 0.000 2.663 19 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.686 19 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.686 19 G C 0.049 174.987 174.900 0.063 0.000 1.288 19 G CA -0.177 44.950 45.100 0.045 0.000 0.836 19 G HN 0.355 nan 8.290 nan 0.000 0.584 20 R N -0.228 120.299 120.500 0.045 0.000 2.292 20 R HA -0.120 4.220 4.340 -0.000 0.000 0.216 20 R C 2.686 179.019 176.300 0.054 0.000 1.071 20 R CA 2.469 58.598 56.100 0.048 0.000 0.838 20 R CB -1.188 29.131 30.300 0.031 0.000 0.800 20 R HN 0.549 nan 8.270 nan 0.000 0.434 21 V N 1.060 120.995 119.914 0.036 0.000 2.226 21 V HA -0.362 3.758 4.120 -0.000 0.000 0.254 21 V C 2.490 178.603 176.094 0.032 0.000 1.065 21 V CA 2.422 64.739 62.300 0.028 0.000 1.039 21 V CB -0.781 31.051 31.823 0.015 0.000 0.653 21 V HN 0.443 nan 8.190 nan 0.000 0.450 22 S N -0.071 115.642 115.700 0.022 0.000 2.369 22 S HA -0.260 4.210 4.470 -0.000 0.000 0.225 22 S C 1.772 176.411 174.600 0.065 0.000 1.043 22 S CA 2.209 60.409 58.200 -0.001 0.000 1.074 22 S CB -0.448 62.718 63.200 -0.057 0.000 0.962 22 S HN 0.802 nan 8.310 nan 0.000 0.433 23 R N 0.941 121.525 120.500 0.140 0.000 2.363 23 R HA 0.268 4.608 4.340 -0.000 0.000 0.236 23 R C 1.705 178.117 176.300 0.186 0.000 0.966 23 R CA 0.290 56.578 56.100 0.312 0.000 1.100 23 R CB -0.060 30.530 30.300 0.484 0.000 1.125 23 R HN 0.244 nan 8.270 nan 0.000 0.514 24 R N 0.537 121.101 120.500 0.108 0.000 2.191 24 R HA 0.186 4.526 4.340 -0.000 0.000 0.196 24 R C 1.672 178.000 176.300 0.047 0.000 0.991 24 R CA -0.004 56.136 56.100 0.067 0.000 1.075 24 R CB 0.254 30.582 30.300 0.047 0.000 1.040 24 R HN 0.159 nan 8.270 nan 0.000 0.526 25 R N 0.206 120.729 120.500 0.038 0.000 2.073 25 R HA -0.007 4.333 4.340 -0.000 0.000 0.229 25 R C 2.157 178.456 176.300 -0.002 0.000 1.120 25 R CA 1.378 57.483 56.100 0.007 0.000 0.967 25 R CB -0.227 30.064 30.300 -0.015 0.000 0.862 25 R HN 0.051 nan 8.270 nan 0.000 0.436 26 V N 1.462 121.400 119.914 0.041 0.000 2.469 26 V HA -0.286 3.834 4.120 -0.000 0.000 0.251 26 V C 2.446 178.547 176.094 0.011 0.000 1.064 26 V CA 1.967 64.296 62.300 0.048 0.000 1.066 26 V CB -0.831 31.137 31.823 0.242 0.000 0.667 26 V HN 0.384 nan 8.190 nan 0.000 0.461 27 A N 0.002 122.839 122.820 0.029 0.000 1.828 27 A HA -0.233 4.087 4.320 -0.000 0.000 0.215 27 A C 2.198 179.789 177.584 0.011 0.000 1.203 27 A CA 1.863 53.907 52.037 0.011 0.000 0.614 27 A CB -0.632 18.383 19.000 0.025 0.000 0.844 27 A HN 0.559 nan 8.150 nan 0.000 0.445 28 E N -0.325 119.885 120.200 0.016 0.000 2.049 28 E HA -0.204 4.146 4.350 -0.000 0.000 0.198 28 E C 1.957 178.571 176.600 0.022 0.000 1.007 28 E CA 1.466 57.879 56.400 0.021 0.000 0.809 28 E CB -0.396 29.315 29.700 0.018 0.000 0.749 28 E HN 0.663 nan 8.360 nan 0.000 0.450 29 I N 1.231 121.796 120.570 -0.008 0.000 2.118 29 I HA -0.304 3.866 4.170 -0.000 0.000 0.241 29 I C 2.136 178.265 176.117 0.021 0.000 1.070 29 I CA 1.490 62.769 61.300 -0.034 0.000 1.327 29 I CB -0.283 37.607 38.000 -0.184 0.000 1.034 29 I HN 0.117 nan 8.210 nan 0.000 0.405 30 E N -0.382 119.822 120.200 0.007 0.000 2.435 30 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 30 E C 2.128 178.769 176.600 0.069 0.000 1.029 30 E CA 0.698 57.124 56.400 0.043 0.000 0.865 30 E CB 0.092 29.791 29.700 -0.001 0.000 0.833 30 E HN 0.326 nan 8.360 nan 0.000 0.510 31 S N 0.996 116.730 115.700 0.058 0.000 2.362 31 S HA -0.124 4.346 4.470 -0.000 0.000 0.221 31 S C 1.851 176.515 174.600 0.107 0.000 1.032 31 S CA 0.778 59.016 58.200 0.064 0.000 0.973 31 S CB 0.086 63.311 63.200 0.042 0.000 0.849 31 S HN 0.201 nan 8.310 nan 0.000 0.465 32 E N -0.176 120.094 120.200 0.117 0.000 2.502 32 E HA 0.056 4.406 4.350 -0.000 0.000 0.194 32 E C 1.718 178.466 176.600 0.247 0.000 1.062 32 E CA 0.068 56.562 56.400 0.157 0.000 0.867 32 E CB -0.005 29.758 29.700 0.105 0.000 0.888 32 E HN 0.559 nan 8.360 nan 0.000 0.510 33 M N 0.158 119.911 119.600 0.255 0.000 2.276 33 M HA 0.008 4.488 4.480 -0.000 0.000 0.262 33 M C 0.723 177.309 176.300 0.477 0.000 1.098 33 M CA 0.872 56.394 55.300 0.370 0.000 1.167 33 M CB 0.426 33.196 32.600 0.283 0.000 1.337 33 M HN -0.072 nan 8.290 nan 0.000 0.446 34 N N 1.792 120.664 118.700 0.286 0.000 2.346 34 N HA 0.087 4.827 4.740 -0.000 0.000 0.225 34 N C -0.622 174.949 175.510 0.102 0.000 1.144 34 N CA 0.188 53.363 53.050 0.208 0.000 0.837 34 N CB 0.121 38.672 38.487 0.107 0.000 1.069 34 N HN 0.554 nan 8.380 nan 0.000 0.487 35 E N 0.300 120.548 120.200 0.079 0.000 3.218 35 E HA 0.177 4.527 4.350 -0.000 0.000 0.265 35 E C -0.618 175.671 176.600 -0.518 0.000 1.393 35 E CA -0.373 55.945 56.400 -0.136 0.000 1.160 35 E CB 0.658 30.353 29.700 -0.009 0.000 1.272 35 E HN 0.026 nan 8.360 nan 0.000 0.720 36 D N 1.228 121.381 120.400 -0.412 0.000 2.454 36 D HA 0.208 4.848 4.640 -0.000 0.000 0.225 36 D C -0.696 175.411 176.300 -0.320 0.000 1.081 36 D CA -0.203 53.588 54.000 -0.348 0.000 0.864 36 D CB 0.519 41.239 40.800 -0.133 0.000 1.040 36 D HN 0.291 nan 8.370 nan 0.000 0.517 37 H N 0.251 119.356 119.070 0.059 0.000 2.467 37 H HA 0.436 4.992 4.556 0.000 0.000 0.331 37 H C 0.212 175.561 175.328 0.036 0.000 1.120 37 H CA -0.816 55.246 56.048 0.024 0.000 1.270 37 H CB 1.208 30.958 29.762 -0.021 0.000 1.466 37 H HN 0.310 nan 8.280 nan 0.000 0.504 38 A N 2.492 125.381 122.820 0.114 0.000 2.489 38 A HA 0.078 4.398 4.320 -0.000 0.000 0.289 38 A C 0.721 178.340 177.584 0.058 0.000 1.216 38 A CA -0.299 51.774 52.037 0.060 0.000 0.883 38 A CB -0.905 18.108 19.000 0.023 0.000 1.110 38 A HN 0.800 nan 8.150 nan 0.000 0.523 39 C N 5.318 124.673 119.300 0.091 0.000 2.634 39 C HA 0.206 4.666 4.460 -0.000 0.000 0.418 39 C C -0.459 174.504 174.990 -0.045 0.000 1.373 39 C CA -0.992 58.074 59.018 0.080 0.000 1.756 39 C CB -0.063 27.799 27.740 0.203 0.000 2.589 39 C HN 0.814 nan 8.230 nan 0.000 0.602 40 P HA -0.133 nan 4.420 nan 0.000 0.217 40 P C 1.263 178.432 177.300 -0.218 0.000 1.151 40 P CA 1.535 64.500 63.100 -0.225 0.000 0.849 40 P CB 0.048 31.530 31.700 -0.363 0.000 0.787 41 N N -0.821 117.708 118.700 -0.286 0.000 2.006 41 N HA -0.133 4.607 4.740 -0.000 0.000 0.196 41 N C 1.068 176.471 175.510 -0.179 0.000 1.070 41 N CA 1.727 54.524 53.050 -0.421 0.000 0.859 41 N CB -0.764 37.445 38.487 -0.463 0.000 1.060 41 N HN 0.248 nan 8.380 nan 0.000 0.424 42 C N -3.015 116.253 119.300 -0.053 0.000 2.123 42 C HA 0.803 5.263 4.460 -0.000 0.000 0.304 42 C C 1.648 176.644 174.990 0.010 0.000 2.981 42 C CA -0.109 58.916 59.018 0.011 0.000 1.895 42 C CB 0.455 28.271 27.740 0.127 0.000 2.561 42 C HN 0.409 nan 8.230 nan 0.000 0.336 43 G N -0.001 108.814 108.800 0.026 0.000 3.651 43 G HA2 0.385 4.345 3.960 -0.000 0.000 0.279 43 G HA3 0.385 4.345 3.960 -0.000 0.000 0.279 43 G C -0.123 174.775 174.900 -0.003 0.000 1.024 43 G CA 0.192 45.293 45.100 0.002 0.000 0.813 43 G HN 0.690 nan 8.290 nan 0.000 0.518 44 E N 0.681 120.890 120.200 0.014 0.000 2.331 44 E HA 0.243 4.593 4.350 -0.000 0.000 0.272 44 E C 0.500 177.111 176.600 0.019 0.000 1.036 44 E CA -0.472 55.909 56.400 -0.032 0.000 0.864 44 E CB 0.927 30.562 29.700 -0.108 0.000 1.035 44 E HN 0.032 nan 8.360 nan 0.000 0.408 45 D N 3.271 123.665 120.400 -0.011 0.000 2.349 45 D HA -0.045 4.595 4.640 -0.000 0.000 0.224 45 D C 0.126 176.437 176.300 0.018 0.000 1.029 45 D CA 0.266 54.269 54.000 0.005 0.000 0.879 45 D CB 0.150 40.932 40.800 -0.029 0.000 0.906 45 D HN 0.250 nan 8.370 nan 0.000 0.528 46 R N 0.726 121.256 120.500 0.050 0.000 4.160 46 R HA 0.102 4.442 4.340 -0.000 0.000 0.216 46 R C -0.144 176.257 176.300 0.169 0.000 2.009 46 R CA -0.030 56.125 56.100 0.091 0.000 1.664 46 R CB -0.205 30.166 30.300 0.117 0.000 1.216 46 R HN -0.096 nan 8.270 nan 0.000 0.648 47 V N 1.318 121.345 119.914 0.189 0.000 2.439 47 V HA 0.185 4.305 4.120 -0.000 0.000 0.282 47 V C -0.018 176.307 176.094 0.384 0.000 1.039 47 V CA -0.406 62.104 62.300 0.350 0.000 0.913 47 V CB 1.544 33.650 31.823 0.471 0.000 0.983 47 V HN 0.320 nan 8.190 nan 0.000 0.460 48 D N 3.602 124.247 120.400 0.407 0.000 2.879 48 D HA 0.283 4.923 4.640 -0.000 0.000 0.236 48 D C -0.362 176.066 176.300 0.214 0.000 1.171 48 D CA -0.726 53.468 54.000 0.324 0.000 0.868 48 D CB 2.236 43.126 40.800 0.149 0.000 1.598 48 D HN 0.371 nan 8.370 nan 0.000 0.497 49 R N 1.114 121.579 120.500 -0.058 0.000 2.570 49 R HA -0.006 4.334 4.340 -0.000 0.000 0.277 49 R C 0.123 176.169 176.300 -0.424 0.000 1.039 49 R CA 0.276 55.916 56.100 -0.767 0.000 1.065 49 R CB 0.494 30.228 30.300 -0.943 0.000 0.964 49 R HN 0.309 nan 8.270 nan 0.000 0.428 50 Q N 2.383 121.897 119.800 -0.476 0.000 2.182 50 Q HA 0.236 4.576 4.340 -0.000 0.000 0.270 50 Q C 0.073 175.904 176.000 -0.282 0.000 0.861 50 Q CA 0.273 55.910 55.803 -0.278 0.000 1.098 50 Q CB 1.519 30.134 28.738 -0.205 0.000 1.188 50 Q HN 0.998 nan 8.270 nan 0.000 0.464 51 G N -0.201 108.391 108.800 -0.346 0.000 2.343 51 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.562 51 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.562 51 G C -0.749 173.943 174.900 -0.346 0.000 1.269 51 G CA -1.014 43.923 45.100 -0.270 0.000 1.011 51 G HN -0.016 nan 8.290 nan 0.000 0.498 52 T N 1.455 115.859 114.554 -0.249 0.000 2.765 52 T HA 0.443 4.793 4.350 -0.000 0.000 0.284 52 T C 1.704 176.238 174.700 -0.277 0.000 0.946 52 T CA 2.135 64.079 62.100 -0.259 0.000 1.185 52 T CB 0.221 68.984 68.868 -0.175 0.000 0.887 52 T HN 2.475 nan 8.240 nan 0.000 0.532 53 G N 3.799 112.407 108.800 -0.320 0.000 2.189 53 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.267 53 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.267 53 G C 0.197 174.962 174.900 -0.225 0.000 0.975 53 G CA -0.099 44.895 45.100 -0.177 0.000 0.644 53 G HN 0.705 nan 8.290 nan 0.000 0.537 54 I N -0.520 119.756 120.570 -0.489 0.000 2.412 54 I HA 0.662 4.832 4.170 -0.000 0.000 0.296 54 I C 0.027 175.641 176.117 -0.838 0.000 0.987 54 I CA -0.975 60.046 61.300 -0.466 0.000 1.180 54 I CB 1.043 38.855 38.000 -0.313 0.000 1.340 54 I HN 0.116 nan 8.210 nan 0.000 0.455 55 W N 4.057 125.046 121.300 -0.519 0.000 2.975 55 W HA 0.710 5.370 4.660 -0.000 0.000 0.342 55 W C -0.597 175.668 176.519 -0.425 0.000 1.168 55 W CA -0.489 56.531 57.345 -0.542 0.000 1.141 55 W CB 1.269 30.185 29.460 -0.906 0.000 1.445 55 W HN 0.306 nan 8.180 nan 0.000 0.560 56 Q N 0.579 120.456 119.800 0.129 0.000 2.479 56 Q HA 0.428 4.768 4.340 -0.000 0.000 0.276 56 Q C -1.887 174.292 176.000 0.299 0.000 0.989 56 Q CA -0.662 55.260 55.803 0.199 0.000 0.864 56 Q CB 2.021 30.809 28.738 0.085 0.000 1.444 56 Q HN 0.702 nan 8.270 nan 0.000 0.388 57 C N 3.421 122.921 119.300 0.332 0.000 2.176 57 C HA 0.383 4.843 4.460 -0.000 0.000 0.329 57 C C 1.704 176.837 174.990 0.238 0.000 1.113 57 C CA 0.328 59.531 59.018 0.309 0.000 1.562 57 C CB -0.891 27.061 27.740 0.352 0.000 2.040 57 C HN 0.925 nan 8.230 nan 0.000 0.460 58 S N 4.124 119.941 115.700 0.195 0.000 2.444 58 S HA -0.284 4.186 4.470 -0.000 0.000 0.244 58 S C 1.463 176.171 174.600 0.181 0.000 1.025 58 S CA 1.814 60.105 58.200 0.152 0.000 0.995 58 S CB -0.628 62.648 63.200 0.126 0.000 0.781 58 S HN 0.953 nan 8.310 nan 0.000 0.496 59 Y N 2.666 123.018 120.300 0.085 0.000 2.113 59 Y HA -0.134 4.416 4.550 -0.000 0.000 0.269 59 Y C 2.769 178.712 175.900 0.072 0.000 1.098 59 Y CA 1.206 59.347 58.100 0.068 0.000 1.083 59 Y CB -1.137 37.361 38.460 0.063 0.000 0.997 59 Y HN 0.543 nan 8.280 nan 0.000 0.476 60 C N 0.155 119.349 119.300 -0.178 0.000 2.673 60 C HA 0.284 4.744 4.460 -0.000 0.000 0.274 60 C C 0.262 175.243 174.990 -0.015 0.000 1.276 60 C CA -0.031 58.837 59.018 -0.250 0.000 1.701 60 C CB -1.330 26.297 27.740 -0.188 0.000 1.836 60 C HN 0.665 nan 8.230 nan 0.000 0.596 61 D N -1.445 118.996 120.400 0.069 0.000 2.945 61 D HA -0.243 4.397 4.640 -0.000 0.000 0.225 61 D C -0.326 176.090 176.300 0.192 0.000 1.158 61 D CA 1.248 55.312 54.000 0.107 0.000 0.805 61 D CB -1.970 38.862 40.800 0.053 0.000 1.098 61 D HN 0.774 nan 8.370 nan 0.000 0.426 62 Y N 1.833 122.197 120.300 0.106 0.000 2.585 62 Y HA 0.271 4.821 4.550 -0.000 0.000 0.354 62 Y C 0.559 176.631 175.900 0.288 0.000 1.024 62 Y CA -0.575 57.618 58.100 0.154 0.000 1.321 62 Y CB 0.278 38.809 38.460 0.119 0.000 1.151 62 Y HN -0.147 nan 8.280 nan 0.000 0.525 63 K N 7.696 128.065 120.400 -0.051 0.000 2.276 63 K HA 0.370 4.690 4.320 -0.000 0.000 0.285 63 K C -1.306 175.151 176.600 -0.238 0.000 1.062 63 K CA -0.292 55.938 56.287 -0.094 0.000 0.918 63 K CB 0.219 32.689 32.500 -0.049 0.000 1.055 63 K HN 0.607 nan 8.250 nan 0.000 0.477 64 F N -0.146 119.598 119.950 -0.344 0.000 2.664 64 F HA 0.485 5.012 4.527 -0.000 0.000 0.317 64 F C -0.452 175.336 175.800 -0.021 0.000 1.108 64 F CA -1.134 56.684 58.000 -0.302 0.000 0.957 64 F CB 0.966 39.659 39.000 -0.511 0.000 1.365 64 F HN 0.369 nan 8.300 nan 0.000 0.475 65 T N -0.871 113.712 114.554 0.048 0.000 2.922 65 T HA 0.854 5.204 4.350 -0.000 0.000 0.285 65 T C -0.130 174.652 174.700 0.136 0.000 1.005 65 T CA 0.127 62.250 62.100 0.038 0.000 1.061 65 T CB 1.195 70.098 68.868 0.059 0.000 1.007 65 T HN 1.514 nan 8.240 nan 0.000 0.502 66 G N 0.189 109.070 108.800 0.135 0.000 2.588 66 G HA2 0.636 4.596 3.960 -0.000 0.000 0.281 66 G HA3 0.636 4.596 3.960 -0.000 0.000 0.281 66 G C 0.052 175.028 174.900 0.127 0.000 1.223 66 G CA -0.417 44.735 45.100 0.088 0.000 0.871 66 G HN 0.979 nan 8.290 nan 0.000 0.492 67 G N -0.783 108.063 108.800 0.076 0.000 2.716 67 G HA2 0.369 4.329 3.960 -0.000 0.000 0.251 67 G HA3 0.369 4.329 3.960 -0.000 0.000 0.251 67 G C 1.230 176.213 174.900 0.140 0.000 1.224 67 G CA 0.983 46.134 45.100 0.085 0.000 0.891 67 G HN 1.092 nan 8.290 nan 0.000 0.561 68 S N -1.254 114.396 115.700 -0.084 0.000 2.414 68 S HA 0.036 4.506 4.470 -0.000 0.000 0.227 68 S C 1.468 175.737 174.600 -0.552 0.000 1.022 68 S CA 1.062 59.012 58.200 -0.416 0.000 0.958 68 S CB -0.175 62.590 63.200 -0.725 0.000 0.797 68 S HN 0.589 nan 8.310 nan 0.000 0.493 69 Y N 0.162 120.593 120.300 0.217 0.000 2.452 69 Y HA 0.456 5.006 4.550 -0.000 0.000 0.262 69 Y C 0.545 176.696 175.900 0.419 0.000 1.089 69 Y CA -0.628 57.621 58.100 0.247 0.000 1.262 69 Y CB 0.590 39.127 38.460 0.129 0.000 1.236 69 Y HN -0.055 nan 8.280 nan 0.000 0.512 70 K N 1.506 122.122 120.400 0.360 0.000 2.281 70 K HA 0.278 4.598 4.320 -0.000 0.000 0.242 70 K C -2.203 174.118 176.600 -0.465 0.000 0.971 70 K CA -2.057 54.194 56.287 -0.061 0.000 0.834 70 K CB 1.707 34.157 32.500 -0.084 0.000 1.181 70 K HN -0.290 nan 8.250 nan 0.000 0.435 71 P HA -0.074 nan 4.420 nan 0.000 0.227 71 P C -0.691 176.329 177.300 -0.467 0.000 1.161 71 P CA 1.054 63.305 63.100 -1.414 0.000 0.788 71 P CB 0.530 31.471 31.700 -1.265 0.000 0.822 72 E N -0.567 119.450 120.200 -0.306 0.000 2.314 72 E HA 0.394 4.744 4.350 -0.000 0.000 0.272 72 E C -0.387 176.164 176.600 -0.082 0.000 0.884 72 E CA -0.704 55.620 56.400 -0.128 0.000 0.753 72 E CB 2.030 31.669 29.700 -0.101 0.000 1.213 72 E HN -0.074 nan 8.360 nan 0.000 0.432 73 T N -1.444 113.089 114.554 -0.034 0.000 2.932 73 T HA 0.373 4.723 4.350 -0.000 0.000 0.289 73 T C -2.184 172.513 174.700 -0.005 0.000 1.039 73 T CA -2.212 59.882 62.100 -0.010 0.000 1.024 73 T CB 1.702 70.575 68.868 0.008 0.000 1.090 73 T HN 0.020 nan 8.240 nan 0.000 0.496 74 P HA -0.024 nan 4.420 nan 0.000 0.216 74 P C 1.711 179.013 177.300 0.003 0.000 1.154 74 P CA 1.515 64.617 63.100 0.003 0.000 0.865 74 P CB -0.313 31.393 31.700 0.009 0.000 0.789 75 G N -1.020 107.784 108.800 0.007 0.000 2.430 75 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.216 75 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.216 75 G C 1.754 176.658 174.900 0.006 0.000 1.146 75 G CA 0.698 45.802 45.100 0.007 0.000 0.793 75 G HN 0.354 nan 8.290 nan 0.000 0.537 76 G N 0.945 109.749 108.800 0.006 0.000 2.432 76 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 76 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 76 G C 1.771 176.673 174.900 0.004 0.000 1.135 76 G CA 0.961 46.066 45.100 0.008 0.000 0.767 76 G HN 0.473 nan 8.290 nan 0.000 0.550 77 K N -0.105 120.293 120.400 -0.003 0.000 2.217 77 K HA -0.009 4.311 4.320 -0.000 0.000 0.202 77 K C 2.652 179.250 176.600 -0.003 0.000 1.051 77 K CA 1.211 57.494 56.287 -0.006 0.000 0.952 77 K CB -0.163 32.331 32.500 -0.011 0.000 0.736 77 K HN 0.168 nan 8.250 nan 0.000 0.453 78 T N 1.229 115.783 114.554 -0.000 0.000 2.788 78 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 78 T C 1.975 176.676 174.700 0.002 0.000 1.044 78 T CA 1.142 63.243 62.100 0.001 0.000 1.139 78 T CB -0.192 68.678 68.868 0.003 0.000 0.867 78 T HN -0.051 nan 8.240 nan 0.000 0.454 79 V N 1.690 121.607 119.914 0.004 0.000 2.380 79 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 79 V C 2.537 178.632 176.094 0.003 0.000 1.063 79 V CA 1.737 64.040 62.300 0.005 0.000 1.055 79 V CB -0.681 31.147 31.823 0.009 0.000 0.657 79 V HN 0.440 nan 8.190 nan 0.000 0.455 80 R N -0.360 120.140 120.500 0.000 0.000 2.070 80 R HA -0.137 4.203 4.340 -0.000 0.000 0.233 80 R C 2.484 178.782 176.300 -0.003 0.000 1.137 80 R CA 1.579 57.677 56.100 -0.003 0.000 0.945 80 R CB -0.432 29.864 30.300 -0.007 0.000 0.845 80 R HN 0.486 nan 8.270 nan 0.000 0.430 81 R N 0.978 121.476 120.500 -0.003 0.000 2.292 81 R HA -0.136 4.204 4.340 -0.000 0.000 0.216 81 R C 1.482 177.781 176.300 -0.002 0.000 1.071 81 R CA 1.790 57.888 56.100 -0.003 0.000 0.838 81 R CB -0.851 29.448 30.300 -0.002 0.000 0.800 81 R HN 0.289 nan 8.270 nan 0.000 0.434 82 S N 0.000 115.700 115.700 -0.000 0.000 2.498 82 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 82 S CA 0.000 58.200 58.200 0.000 0.000 1.107 82 S CB 0.000 63.201 63.200 0.001 0.000 0.593 82 S HN 0.000 nan 8.310 nan 0.000 0.517