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 1vqk_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 0.000 176.191 176.300 -0.181 0.000 0.000 10 R CA 0.000 56.044 56.100 -0.093 0.000 0.000 10 R CB 0.000 30.273 30.300 -0.045 0.000 0.000 11 S N 0.656 116.273 115.700 -0.138 0.000 2.660 11 S HA 0.076 4.546 4.470 -0.000 0.000 0.223 11 S C 1.376 175.908 174.600 -0.114 0.000 0.963 11 S CA 0.477 58.559 58.200 -0.196 0.000 0.932 11 S CB 0.093 63.362 63.200 0.114 0.000 0.775 11 S HN 0.595 nan 8.310 nan 0.000 0.531 12 G N 2.759 111.500 108.800 -0.098 0.000 2.470 12 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 12 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 12 G C 1.463 176.336 174.900 -0.045 0.000 1.121 12 G CA 0.221 45.297 45.100 -0.040 0.000 0.766 12 G HN 0.645 nan 8.290 nan 0.000 0.553 13 R N -0.609 119.804 120.500 -0.145 0.000 2.276 13 R HA 0.183 4.523 4.340 -0.000 0.000 0.203 13 R C 1.520 177.866 176.300 0.075 0.000 1.017 13 R CA 0.436 56.478 56.100 -0.096 0.000 1.010 13 R CB -0.523 29.661 30.300 -0.195 0.000 0.900 13 R HN 0.412 nan 8.270 nan 0.000 0.469 14 F N 1.833 121.833 119.950 0.083 0.000 2.797 14 F HA 0.181 4.708 4.527 0.000 0.000 0.302 14 F C 1.779 177.553 175.800 -0.043 0.000 1.130 14 F CA -0.113 57.961 58.000 0.124 0.000 1.387 14 F CB 0.227 39.388 39.000 0.269 0.000 1.107 14 F HN 0.331 nan 8.300 nan 0.000 0.577 15 G N 1.523 110.404 108.800 0.135 0.000 2.614 15 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.303 15 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.303 15 G C 0.818 175.715 174.900 -0.005 0.000 1.270 15 G CA 0.148 45.268 45.100 0.034 0.000 0.988 15 G HN 0.449 nan 8.290 nan 0.000 0.551 16 A N 0.201 122.986 122.820 -0.059 0.000 2.411 16 A HA 0.524 4.844 4.320 -0.000 0.000 0.251 16 A C 1.279 178.768 177.584 -0.158 0.000 1.317 16 A CA 0.774 52.767 52.037 -0.074 0.000 0.904 16 A CB -0.144 18.822 19.000 -0.056 0.000 0.993 16 A HN 0.551 nan 8.150 nan 0.000 0.504 17 R N -2.246 118.067 120.500 -0.313 0.000 2.596 17 R HA 0.556 4.896 4.340 -0.000 0.000 0.267 17 R C -0.012 175.905 176.300 -0.639 0.000 1.026 17 R CA -0.449 55.257 56.100 -0.656 0.000 1.087 17 R CB 0.365 29.892 30.300 -1.290 0.000 1.132 17 R HN 0.448 nan 8.270 nan 0.000 0.531 18 Y N -1.085 119.163 120.300 -0.088 0.000 3.297 18 Y HA -0.358 4.192 4.550 -0.000 0.000 0.442 18 Y C 0.892 176.752 175.900 -0.067 0.000 1.265 18 Y CA 0.790 58.819 58.100 -0.119 0.000 2.337 18 Y CB -1.532 36.782 38.460 -0.244 0.000 0.876 18 Y HN 1.000 nan 8.280 nan 0.000 0.487 19 G N -0.226 108.614 108.800 0.068 0.000 2.612 19 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.686 19 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.686 19 G C 0.005 174.945 174.900 0.066 0.000 1.274 19 G CA -0.252 44.877 45.100 0.049 0.000 0.849 19 G HN 0.285 nan 8.290 nan 0.000 0.595 20 R N -0.191 120.337 120.500 0.047 0.000 2.171 20 R HA -0.087 4.253 4.340 -0.000 0.000 0.226 20 R C 2.733 179.065 176.300 0.054 0.000 1.113 20 R CA 2.344 58.474 56.100 0.049 0.000 0.887 20 R CB -1.049 29.270 30.300 0.032 0.000 0.830 20 R HN 0.493 nan 8.270 nan 0.000 0.432 21 V N 1.073 121.010 119.914 0.038 0.000 2.226 21 V HA -0.369 3.751 4.120 -0.000 0.000 0.254 21 V C 2.442 178.558 176.094 0.037 0.000 1.065 21 V CA 2.388 64.707 62.300 0.031 0.000 1.039 21 V CB -0.757 31.078 31.823 0.019 0.000 0.653 21 V HN 0.431 nan 8.190 nan 0.000 0.450 22 S N -0.088 115.632 115.700 0.033 0.000 2.380 22 S HA -0.289 4.181 4.470 -0.000 0.000 0.229 22 S C 1.832 176.475 174.600 0.072 0.000 1.050 22 S CA 2.368 60.579 58.200 0.018 0.000 1.100 22 S CB -0.472 62.719 63.200 -0.015 0.000 0.984 22 S HN 0.797 nan 8.310 nan 0.000 0.434 23 R N 0.915 121.501 120.500 0.143 0.000 2.310 23 R HA 0.242 4.582 4.340 -0.000 0.000 0.202 23 R C 1.942 178.333 176.300 0.151 0.000 0.933 23 R CA 0.386 56.639 56.100 0.253 0.000 1.054 23 R CB -0.090 30.458 30.300 0.412 0.000 0.985 23 R HN 0.252 nan 8.270 nan 0.000 0.489 24 R N 1.163 121.717 120.500 0.090 0.000 2.090 24 R HA 0.115 4.455 4.340 -0.000 0.000 0.219 24 R C 1.781 178.105 176.300 0.041 0.000 1.100 24 R CA 0.473 56.607 56.100 0.058 0.000 0.991 24 R CB 0.145 30.470 30.300 0.042 0.000 0.893 24 R HN 0.186 nan 8.270 nan 0.000 0.443 25 R N 0.068 120.587 120.500 0.033 0.000 2.092 25 R HA -0.031 4.309 4.340 -0.000 0.000 0.231 25 R C 2.225 178.521 176.300 -0.008 0.000 1.119 25 R CA 1.318 57.422 56.100 0.006 0.000 0.970 25 R CB -0.240 30.055 30.300 -0.008 0.000 0.864 25 R HN 0.076 nan 8.270 nan 0.000 0.440 26 V N 1.339 121.269 119.914 0.027 0.000 2.332 26 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 26 V C 2.491 178.586 176.094 0.002 0.000 1.055 26 V CA 2.021 64.337 62.300 0.027 0.000 1.038 26 V CB -0.774 31.160 31.823 0.184 0.000 0.651 26 V HN 0.393 nan 8.190 nan 0.000 0.450 27 A N -0.206 122.627 122.820 0.022 0.000 1.845 27 A HA -0.245 4.075 4.320 -0.000 0.000 0.215 27 A C 2.178 179.766 177.584 0.006 0.000 1.195 27 A CA 1.964 54.004 52.037 0.005 0.000 0.616 27 A CB -0.550 18.460 19.000 0.017 0.000 0.832 27 A HN 0.597 nan 8.150 nan 0.000 0.443 28 E N -0.264 119.942 120.200 0.011 0.000 2.023 28 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 28 E C 1.946 178.557 176.600 0.018 0.000 1.003 28 E CA 1.460 57.870 56.400 0.016 0.000 0.809 28 E CB -0.376 29.333 29.700 0.016 0.000 0.755 28 E HN 0.644 nan 8.360 nan 0.000 0.449 29 I N 1.281 121.845 120.570 -0.010 0.000 2.145 29 I HA -0.332 3.838 4.170 -0.000 0.000 0.244 29 I C 2.199 178.328 176.117 0.019 0.000 1.075 29 I CA 1.512 62.795 61.300 -0.028 0.000 1.332 29 I CB -0.328 37.564 38.000 -0.181 0.000 1.033 29 I HN 0.171 nan 8.210 nan 0.000 0.410 30 E N -0.338 119.862 120.200 0.000 0.000 2.285 30 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 30 E C 2.196 178.837 176.600 0.068 0.000 0.997 30 E CA 0.974 57.398 56.400 0.040 0.000 0.845 30 E CB -0.001 29.698 29.700 -0.001 0.000 0.782 30 E HN 0.351 nan 8.360 nan 0.000 0.491 31 S N 1.117 116.847 115.700 0.050 0.000 2.355 31 S HA -0.206 4.264 4.470 -0.000 0.000 0.222 31 S C 2.009 176.660 174.600 0.086 0.000 1.031 31 S CA 1.283 59.514 58.200 0.051 0.000 0.993 31 S CB -0.001 63.219 63.200 0.033 0.000 0.859 31 S HN 0.257 nan 8.310 nan 0.000 0.453 32 E N -0.029 120.236 120.200 0.108 0.000 2.152 32 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 32 E C 2.130 178.898 176.600 0.280 0.000 0.983 32 E CA 0.766 57.261 56.400 0.158 0.000 0.818 32 E CB -0.207 29.573 29.700 0.133 0.000 0.758 32 E HN 0.592 nan 8.360 nan 0.000 0.467 33 M N 0.635 120.400 119.600 0.275 0.000 2.159 33 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 33 M C 0.932 177.532 176.300 0.499 0.000 1.063 33 M CA 1.332 56.880 55.300 0.413 0.000 1.110 33 M CB 0.102 32.905 32.600 0.338 0.000 1.374 33 M HN 0.019 nan 8.290 nan 0.000 0.411 34 N N 0.743 119.613 118.700 0.284 0.000 2.336 34 N HA 0.064 4.804 4.740 -0.000 0.000 0.189 34 N C -0.413 175.135 175.510 0.063 0.000 1.113 34 N CA 0.184 53.354 53.050 0.200 0.000 0.858 34 N CB 0.102 38.653 38.487 0.108 0.000 0.970 34 N HN 0.540 nan 8.380 nan 0.000 0.471 35 E N 0.954 121.141 120.200 -0.021 0.000 2.425 35 E HA 0.020 4.370 4.350 -0.000 0.000 0.258 35 E C -0.473 175.778 176.600 -0.582 0.000 1.151 35 E CA 0.045 56.308 56.400 -0.229 0.000 0.958 35 E CB 0.656 30.251 29.700 -0.175 0.000 0.968 35 E HN 0.063 nan 8.360 nan 0.000 0.451 36 D N 1.481 121.655 120.400 -0.376 0.000 2.351 36 D HA 0.114 4.754 4.640 -0.000 0.000 0.251 36 D C -0.295 175.754 176.300 -0.418 0.000 1.137 36 D CA 0.344 54.160 54.000 -0.307 0.000 0.879 36 D CB 0.526 41.255 40.800 -0.119 0.000 1.181 36 D HN 0.281 nan 8.370 nan 0.000 0.448 37 H N 0.118 119.218 119.070 0.051 0.000 2.492 37 H HA 0.443 4.999 4.556 -0.000 0.000 0.345 37 H C -0.178 175.173 175.328 0.039 0.000 1.136 37 H CA -0.852 55.208 56.048 0.019 0.000 1.202 37 H CB 1.587 31.332 29.762 -0.028 0.000 1.524 37 H HN 0.354 nan 8.280 nan 0.000 0.506 38 A N 2.197 125.092 122.820 0.125 0.000 2.444 38 A HA 0.122 4.442 4.320 -0.000 0.000 0.273 38 A C 0.796 178.422 177.584 0.072 0.000 1.136 38 A CA -0.346 51.734 52.037 0.072 0.000 0.799 38 A CB -0.604 18.415 19.000 0.031 0.000 1.081 38 A HN 0.827 nan 8.150 nan 0.000 0.509 39 C N 5.606 124.960 119.300 0.091 0.000 2.634 39 C HA 0.293 4.753 4.460 -0.000 0.000 0.418 39 C C -0.760 174.200 174.990 -0.050 0.000 1.373 39 C CA -1.094 57.967 59.018 0.072 0.000 1.756 39 C CB -0.136 27.691 27.740 0.145 0.000 2.589 39 C HN 0.775 nan 8.230 nan 0.000 0.602 40 P HA -0.059 nan 4.420 nan 0.000 0.219 40 P C 1.197 178.339 177.300 -0.263 0.000 1.150 40 P CA 1.189 64.155 63.100 -0.223 0.000 0.814 40 P CB 0.064 31.567 31.700 -0.328 0.000 0.787 41 N N -0.327 118.152 118.700 -0.369 0.000 2.054 41 N HA -0.108 4.632 4.740 -0.000 0.000 0.193 41 N C 1.180 176.564 175.510 -0.209 0.000 1.066 41 N CA 1.510 54.272 53.050 -0.481 0.000 0.853 41 N CB -0.964 37.123 38.487 -0.666 0.000 1.048 41 N HN 0.186 nan 8.380 nan 0.000 0.431 42 C N -2.538 116.710 119.300 -0.087 0.000 1.319 42 C HA 0.751 5.211 4.460 -0.000 0.000 0.170 42 C C 1.833 176.829 174.990 0.011 0.000 3.029 42 C CA 0.255 59.276 59.018 0.005 0.000 1.842 42 C CB 0.022 27.844 27.740 0.137 0.000 2.315 42 C HN 0.459 nan 8.230 nan 0.000 0.249 43 G N -0.837 107.996 108.800 0.054 0.000 3.581 43 G HA2 0.323 4.283 3.960 -0.000 0.000 0.248 43 G HA3 0.323 4.283 3.960 -0.000 0.000 0.248 43 G C -0.039 174.880 174.900 0.031 0.000 1.037 43 G CA 0.075 45.190 45.100 0.024 0.000 0.902 43 G HN 0.654 nan 8.290 nan 0.000 0.512 44 E N 1.496 121.730 120.200 0.056 0.000 2.422 44 E HA 0.224 4.574 4.350 -0.000 0.000 0.260 44 E C -0.376 176.251 176.600 0.046 0.000 1.108 44 E CA 0.059 56.469 56.400 0.017 0.000 0.943 44 E CB 0.597 30.283 29.700 -0.022 0.000 0.961 44 E HN 0.060 nan 8.360 nan 0.000 0.443 45 D N 3.067 123.476 120.400 0.015 0.000 2.767 45 D HA 0.126 4.766 4.640 -0.000 0.000 0.241 45 D C 0.145 176.471 176.300 0.045 0.000 1.187 45 D CA 0.094 54.110 54.000 0.027 0.000 0.999 45 D CB 0.225 41.017 40.800 -0.013 0.000 1.042 45 D HN 0.200 nan 8.370 nan 0.000 0.510 46 R N -0.006 120.559 120.500 0.107 0.000 2.600 46 R HA 0.179 4.519 4.340 -0.000 0.000 0.392 46 R C -0.087 176.337 176.300 0.207 0.000 1.032 46 R CA -0.260 55.921 56.100 0.135 0.000 1.139 46 R CB 1.358 31.748 30.300 0.150 0.000 1.400 46 R HN 0.006 nan 8.270 nan 0.000 0.566 47 V N 2.284 122.356 119.914 0.262 0.000 2.530 47 V HA 0.137 4.257 4.120 -0.000 0.000 0.282 47 V C -0.010 176.345 176.094 0.434 0.000 1.048 47 V CA 0.146 62.673 62.300 0.378 0.000 0.997 47 V CB 1.271 33.370 31.823 0.460 0.000 0.987 47 V HN 0.122 nan 8.190 nan 0.000 0.477 48 D N 3.386 124.026 120.400 0.400 0.000 2.575 48 D HA 0.331 4.971 4.640 -0.000 0.000 0.236 48 D C -0.275 176.195 176.300 0.283 0.000 1.075 48 D CA -0.728 53.489 54.000 0.363 0.000 0.860 48 D CB 2.154 43.064 40.800 0.183 0.000 1.475 48 D HN 0.363 nan 8.370 nan 0.000 0.474 49 R N 0.956 121.499 120.500 0.072 0.000 2.543 49 R HA 0.035 4.375 4.340 -0.000 0.000 0.277 49 R C 0.422 176.507 176.300 -0.358 0.000 1.074 49 R CA 0.057 55.789 56.100 -0.612 0.000 1.076 49 R CB 0.657 30.442 30.300 -0.859 0.000 0.993 49 R HN 0.344 nan 8.270 nan 0.000 0.459 50 Q N 1.517 121.057 119.800 -0.433 0.000 2.378 50 Q HA 0.260 4.600 4.340 -0.000 0.000 0.229 50 Q C 0.455 176.299 176.000 -0.260 0.000 0.882 50 Q CA 0.685 56.333 55.803 -0.259 0.000 0.936 50 Q CB 1.636 30.248 28.738 -0.210 0.000 1.092 50 Q HN 0.888 nan 8.270 nan 0.000 0.535 51 G N -0.520 108.059 108.800 -0.368 0.000 2.341 51 G HA2 0.140 4.100 3.960 -0.000 0.000 0.299 51 G HA3 0.140 4.100 3.960 -0.000 0.000 0.299 51 G C -1.255 173.422 174.900 -0.372 0.000 1.274 51 G CA -0.754 44.173 45.100 -0.288 0.000 0.853 51 G HN -0.179 nan 8.290 nan 0.000 0.493 52 T N 1.263 115.655 114.554 -0.270 0.000 2.758 52 T HA 0.394 4.744 4.350 -0.000 0.000 0.281 52 T C 1.570 176.082 174.700 -0.314 0.000 0.963 52 T CA 2.090 64.020 62.100 -0.284 0.000 1.201 52 T CB 0.105 68.858 68.868 -0.191 0.000 0.906 52 T HN 2.263 nan 8.240 nan 0.000 0.528 53 G N 3.870 112.441 108.800 -0.382 0.000 2.166 53 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 53 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 53 G C 0.147 174.838 174.900 -0.348 0.000 0.986 53 G CA -0.162 44.785 45.100 -0.255 0.000 0.683 53 G HN 0.732 nan 8.290 nan 0.000 0.527 54 I N -0.429 119.756 120.570 -0.642 0.000 2.389 54 I HA 0.566 4.736 4.170 -0.000 0.000 0.288 54 I C -0.239 175.342 176.117 -0.892 0.000 0.999 54 I CA -0.985 59.969 61.300 -0.577 0.000 1.129 54 I CB 1.009 38.788 38.000 -0.367 0.000 1.288 54 I HN 0.100 nan 8.210 nan 0.000 0.444 55 W N 4.969 125.916 121.300 -0.587 0.000 2.781 55 W HA 0.693 5.353 4.660 -0.000 0.000 0.345 55 W C -0.333 175.889 176.519 -0.494 0.000 1.085 55 W CA -0.544 56.430 57.345 -0.619 0.000 1.198 55 W CB 1.334 30.216 29.460 -0.964 0.000 1.423 55 W HN 0.322 nan 8.180 nan 0.000 0.532 56 Q N 1.304 121.158 119.800 0.090 0.000 2.377 56 Q HA 0.508 4.848 4.340 -0.000 0.000 0.279 56 Q C -1.545 174.624 176.000 0.282 0.000 1.049 56 Q CA -0.731 55.175 55.803 0.171 0.000 0.825 56 Q CB 2.457 31.236 28.738 0.067 0.000 1.401 56 Q HN 0.715 nan 8.270 nan 0.000 0.404 57 C N 2.647 122.139 119.300 0.320 0.000 2.285 57 C HA 0.424 4.885 4.460 -0.000 0.000 0.335 57 C C 1.677 176.802 174.990 0.225 0.000 1.267 57 C CA 0.263 59.460 59.018 0.299 0.000 1.762 57 C CB -0.143 27.796 27.740 0.330 0.000 2.365 57 C HN 0.950 nan 8.230 nan 0.000 0.527 58 S N 4.334 120.157 115.700 0.205 0.000 2.481 58 S HA -0.155 4.315 4.470 -0.000 0.000 0.231 58 S C 1.352 176.079 174.600 0.211 0.000 0.996 58 S CA 0.813 59.114 58.200 0.169 0.000 0.942 58 S CB -0.420 62.863 63.200 0.139 0.000 0.768 58 S HN 0.952 nan 8.310 nan 0.000 0.520 59 Y N 2.567 122.919 120.300 0.087 0.000 2.159 59 Y HA 0.028 4.578 4.550 -0.000 0.000 0.285 59 Y C 2.665 178.607 175.900 0.070 0.000 1.106 59 Y CA 0.782 58.923 58.100 0.068 0.000 1.095 59 Y CB -0.961 37.535 38.460 0.060 0.000 1.015 59 Y HN 0.497 nan 8.280 nan 0.000 0.491 60 C N -0.319 118.917 119.300 -0.108 0.000 2.697 60 C HA 0.300 4.760 4.460 -0.000 0.000 0.267 60 C C 0.513 175.502 174.990 -0.003 0.000 1.278 60 C CA 0.210 59.107 59.018 -0.202 0.000 1.708 60 C CB -0.783 26.856 27.740 -0.169 0.000 1.860 60 C HN 0.657 nan 8.230 nan 0.000 0.589 61 D N -1.987 118.467 120.400 0.089 0.000 3.028 61 D HA -0.217 4.423 4.640 -0.000 0.000 0.207 61 D C -0.184 176.234 176.300 0.195 0.000 1.100 61 D CA 1.346 55.418 54.000 0.120 0.000 0.995 61 D CB -2.011 38.830 40.800 0.067 0.000 1.108 61 D HN 0.744 nan 8.370 nan 0.000 0.421 62 Y N 2.035 122.396 120.300 0.102 0.000 2.677 62 Y HA 0.181 4.731 4.550 -0.000 0.000 0.335 62 Y C 0.640 176.714 175.900 0.289 0.000 1.162 62 Y CA 0.186 58.375 58.100 0.148 0.000 1.483 62 Y CB 0.340 38.860 38.460 0.100 0.000 1.209 62 Y HN -0.140 nan 8.280 nan 0.000 0.528 63 K N 8.103 128.440 120.400 -0.105 0.000 2.265 63 K HA 0.459 4.779 4.320 -0.000 0.000 0.267 63 K C -1.476 174.980 176.600 -0.239 0.000 0.994 63 K CA -0.495 55.728 56.287 -0.107 0.000 0.860 63 K CB 0.468 32.931 32.500 -0.061 0.000 1.099 63 K HN 0.618 nan 8.250 nan 0.000 0.448 64 F N -0.525 119.214 119.950 -0.353 0.000 2.692 64 F HA 0.512 5.039 4.527 -0.000 0.000 0.320 64 F C -0.537 175.252 175.800 -0.018 0.000 1.123 64 F CA -1.165 56.667 58.000 -0.280 0.000 0.961 64 F CB 1.026 39.770 39.000 -0.426 0.000 1.383 64 F HN 0.341 nan 8.300 nan 0.000 0.483 65 T N -0.920 113.672 114.554 0.063 0.000 2.907 65 T HA 0.843 5.193 4.350 -0.000 0.000 0.284 65 T C -0.201 174.604 174.700 0.175 0.000 1.004 65 T CA 0.060 62.188 62.100 0.047 0.000 1.063 65 T CB 1.204 70.103 68.868 0.052 0.000 0.992 65 T HN 1.391 nan 8.240 nan 0.000 0.483 66 G N 0.534 109.456 108.800 0.203 0.000 2.753 66 G HA2 0.694 4.654 3.960 -0.000 0.000 0.303 66 G HA3 0.694 4.654 3.960 -0.000 0.000 0.303 66 G C 0.056 175.074 174.900 0.197 0.000 1.242 66 G CA -0.460 44.745 45.100 0.176 0.000 0.810 66 G HN 0.974 nan 8.290 nan 0.000 0.515 67 G N -0.698 108.193 108.800 0.152 0.000 2.683 67 G HA2 0.384 4.344 3.960 -0.000 0.000 0.260 67 G HA3 0.384 4.344 3.960 -0.000 0.000 0.260 67 G C 1.133 176.109 174.900 0.128 0.000 1.238 67 G CA 0.816 45.979 45.100 0.105 0.000 0.934 67 G HN 0.636 nan 8.290 nan 0.000 0.534 68 S N -1.135 114.488 115.700 -0.129 0.000 2.387 68 S HA -0.026 4.444 4.470 -0.000 0.000 0.226 68 S C 1.524 175.802 174.600 -0.536 0.000 1.026 68 S CA 1.244 59.148 58.200 -0.494 0.000 0.972 68 S CB -0.237 62.396 63.200 -0.945 0.000 0.814 68 S HN 0.593 nan 8.310 nan 0.000 0.477 69 Y N 0.411 120.845 120.300 0.223 0.000 2.426 69 Y HA 0.407 4.957 4.550 -0.000 0.000 0.249 69 Y C 0.305 176.452 175.900 0.412 0.000 1.103 69 Y CA -0.478 57.782 58.100 0.267 0.000 1.256 69 Y CB 0.519 39.065 38.460 0.142 0.000 1.208 69 Y HN -0.080 nan 8.280 nan 0.000 0.519 70 K N 1.381 121.999 120.400 0.364 0.000 2.375 70 K HA 0.287 4.607 4.320 -0.000 0.000 0.249 70 K C -2.316 173.998 176.600 -0.476 0.000 0.942 70 K CA -2.081 54.154 56.287 -0.087 0.000 0.806 70 K CB 2.123 34.587 32.500 -0.059 0.000 1.227 70 K HN -0.318 nan 8.250 nan 0.000 0.430 71 P HA -0.083 nan 4.420 nan 0.000 0.225 71 P C -0.675 176.352 177.300 -0.455 0.000 1.156 71 P CA 1.013 63.244 63.100 -1.448 0.000 0.787 71 P CB 0.530 31.348 31.700 -1.471 0.000 0.802 72 E N -0.342 119.681 120.200 -0.294 0.000 2.256 72 E HA 0.331 4.681 4.350 -0.000 0.000 0.268 72 E C -0.283 176.279 176.600 -0.063 0.000 0.877 72 E CA -0.595 55.737 56.400 -0.113 0.000 0.757 72 E CB 2.017 31.666 29.700 -0.086 0.000 1.183 72 E HN -0.045 nan 8.360 nan 0.000 0.418 73 T N -0.784 113.758 114.554 -0.020 0.000 2.952 73 T HA 0.363 4.713 4.350 -0.000 0.000 0.286 73 T C -2.105 172.598 174.700 0.005 0.000 1.024 73 T CA -2.109 59.993 62.100 0.003 0.000 1.029 73 T CB 1.737 70.615 68.868 0.017 0.000 1.094 73 T HN 0.021 nan 8.240 nan 0.000 0.515 74 P HA 0.016 nan 4.420 nan 0.000 0.215 74 P C 1.812 179.118 177.300 0.010 0.000 1.157 74 P CA 1.341 64.447 63.100 0.011 0.000 0.868 74 P CB -0.377 31.332 31.700 0.015 0.000 0.788 75 G N -0.664 108.144 108.800 0.013 0.000 2.422 75 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 75 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 75 G C 1.766 176.673 174.900 0.012 0.000 1.140 75 G CA 0.830 45.937 45.100 0.012 0.000 0.775 75 G HN 0.361 nan 8.290 nan 0.000 0.545 76 G N 0.716 109.523 108.800 0.013 0.000 2.432 76 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.219 76 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.219 76 G C 1.721 176.626 174.900 0.010 0.000 1.135 76 G CA 0.830 45.939 45.100 0.015 0.000 0.767 76 G HN 0.484 nan 8.290 nan 0.000 0.550 77 K N -0.027 120.376 120.400 0.004 0.000 2.486 77 K HA 0.063 4.383 4.320 -0.000 0.000 0.194 77 K C 2.385 178.986 176.600 0.002 0.000 1.033 77 K CA 0.732 57.020 56.287 0.000 0.000 1.004 77 K CB 0.097 32.595 32.500 -0.003 0.000 0.798 77 K HN 0.158 nan 8.250 nan 0.000 0.495 78 T N 0.779 115.336 114.554 0.005 0.000 2.809 78 T HA -0.077 4.273 4.350 -0.000 0.000 0.260 78 T C 1.979 176.682 174.700 0.005 0.000 1.039 78 T CA 0.858 62.961 62.100 0.005 0.000 1.141 78 T CB -0.046 68.826 68.868 0.007 0.000 0.869 78 T HN -0.085 nan 8.240 nan 0.000 0.437 79 V N 2.097 122.015 119.914 0.007 0.000 2.277 79 V HA -0.325 3.795 4.120 -0.000 0.000 0.253 79 V C 2.549 178.646 176.094 0.005 0.000 1.067 79 V CA 1.915 64.219 62.300 0.008 0.000 1.047 79 V CB -0.721 31.109 31.823 0.011 0.000 0.649 79 V HN 0.429 nan 8.190 nan 0.000 0.447 80 R N -0.396 120.106 120.500 0.003 0.000 2.143 80 R HA -0.234 4.106 4.340 -0.000 0.000 0.239 80 R C 2.395 178.695 176.300 -0.001 0.000 1.126 80 R CA 2.171 58.271 56.100 -0.001 0.000 0.927 80 R CB -0.547 29.750 30.300 -0.004 0.000 0.860 80 R HN 0.519 nan 8.270 nan 0.000 0.433 81 R N 0.978 121.477 120.500 -0.001 0.000 2.457 81 R HA -0.140 4.200 4.340 -0.000 0.000 0.198 81 R C 1.527 177.827 176.300 -0.000 0.000 0.965 81 R CA 1.549 57.648 56.100 -0.001 0.000 0.807 81 R CB -1.012 29.288 30.300 0.000 0.000 0.716 81 R HN 0.341 nan 8.270 nan 0.000 0.455 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 0.002 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