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 1vqo_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 0.000 176.207 176.300 -0.155 0.000 0.000 10 R CA 0.000 56.053 56.100 -0.078 0.000 0.000 10 R CB 0.000 30.279 30.300 -0.035 0.000 0.000 11 S N 0.830 116.461 115.700 -0.115 0.000 2.701 11 S HA 0.104 4.574 4.470 -0.000 0.000 0.220 11 S C 1.323 175.870 174.600 -0.090 0.000 0.954 11 S CA 0.375 58.472 58.200 -0.171 0.000 0.936 11 S CB 0.288 63.565 63.200 0.128 0.000 0.777 11 S HN 0.592 nan 8.310 nan 0.000 0.518 12 G N 2.881 111.632 108.800 -0.082 0.000 2.470 12 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 12 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 12 G C 1.468 176.347 174.900 -0.034 0.000 1.121 12 G CA 0.234 45.316 45.100 -0.030 0.000 0.766 12 G HN 0.642 nan 8.290 nan 0.000 0.553 13 R N -0.577 119.844 120.500 -0.131 0.000 2.316 13 R HA 0.178 4.518 4.340 -0.000 0.000 0.202 13 R C 1.434 177.780 176.300 0.076 0.000 1.029 13 R CA 0.496 56.541 56.100 -0.093 0.000 1.018 13 R CB -0.500 29.682 30.300 -0.197 0.000 0.888 13 R HN 0.429 nan 8.270 nan 0.000 0.471 14 F N 1.550 121.550 119.950 0.083 0.000 2.765 14 F HA 0.213 4.740 4.527 0.000 0.000 0.302 14 F C 1.759 177.536 175.800 -0.039 0.000 1.111 14 F CA -0.169 57.908 58.000 0.129 0.000 1.359 14 F CB 0.389 39.551 39.000 0.270 0.000 1.097 14 F HN 0.316 nan 8.300 nan 0.000 0.577 15 G N 1.607 110.490 108.800 0.139 0.000 2.627 15 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.312 15 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.312 15 G C 0.889 175.788 174.900 -0.003 0.000 1.299 15 G CA 0.195 45.317 45.100 0.037 0.000 0.989 15 G HN 0.436 nan 8.290 nan 0.000 0.547 16 A N 0.164 122.949 122.820 -0.058 0.000 2.327 16 A HA 0.488 4.808 4.320 -0.000 0.000 0.228 16 A C 1.341 178.827 177.584 -0.162 0.000 1.275 16 A CA 0.861 52.853 52.037 -0.075 0.000 0.875 16 A CB -0.146 18.819 19.000 -0.057 0.000 0.925 16 A HN 0.549 nan 8.150 nan 0.000 0.493 17 R N -2.231 118.075 120.500 -0.322 0.000 2.596 17 R HA 0.526 4.866 4.340 -0.000 0.000 0.267 17 R C 0.007 175.901 176.300 -0.677 0.000 1.026 17 R CA -0.355 55.335 56.100 -0.685 0.000 1.087 17 R CB 0.300 29.801 30.300 -1.330 0.000 1.132 17 R HN 0.460 nan 8.270 nan 0.000 0.531 18 Y N -1.112 119.135 120.300 -0.089 0.000 3.297 18 Y HA -0.356 4.194 4.550 -0.000 0.000 0.442 18 Y C 0.897 176.757 175.900 -0.068 0.000 1.265 18 Y CA 0.784 58.812 58.100 -0.120 0.000 2.337 18 Y CB -1.596 36.717 38.460 -0.245 0.000 0.876 18 Y HN 1.007 nan 8.280 nan 0.000 0.487 19 G N -0.108 108.727 108.800 0.059 0.000 2.662 19 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.686 19 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.686 19 G C 0.041 174.979 174.900 0.063 0.000 1.271 19 G CA -0.229 44.898 45.100 0.044 0.000 0.816 19 G HN 0.320 nan 8.290 nan 0.000 0.608 20 R N -0.115 120.411 120.500 0.045 0.000 2.235 20 R HA -0.121 4.219 4.340 -0.000 0.000 0.222 20 R C 2.718 179.049 176.300 0.053 0.000 1.095 20 R CA 2.427 58.555 56.100 0.047 0.000 0.863 20 R CB -1.113 29.206 30.300 0.031 0.000 0.824 20 R HN 0.543 nan 8.270 nan 0.000 0.432 21 V N 0.995 120.931 119.914 0.037 0.000 2.230 21 V HA -0.388 3.732 4.120 -0.000 0.000 0.256 21 V C 2.454 178.569 176.094 0.035 0.000 1.064 21 V CA 2.430 64.748 62.300 0.030 0.000 1.050 21 V CB -0.778 31.056 31.823 0.018 0.000 0.666 21 V HN 0.464 nan 8.190 nan 0.000 0.457 22 S N -0.178 115.540 115.700 0.031 0.000 2.380 22 S HA -0.301 4.169 4.470 -0.000 0.000 0.229 22 S C 1.872 176.512 174.600 0.068 0.000 1.050 22 S CA 2.426 60.636 58.200 0.016 0.000 1.100 22 S CB -0.494 62.694 63.200 -0.019 0.000 0.984 22 S HN 0.792 nan 8.310 nan 0.000 0.434 23 R N 1.029 121.611 120.500 0.137 0.000 2.299 23 R HA 0.190 4.530 4.340 -0.000 0.000 0.197 23 R C 2.079 178.472 176.300 0.154 0.000 0.971 23 R CA 0.675 56.927 56.100 0.253 0.000 1.030 23 R CB -0.162 30.381 30.300 0.406 0.000 0.932 23 R HN 0.268 nan 8.270 nan 0.000 0.477 24 R N 1.294 121.849 120.500 0.092 0.000 2.100 24 R HA 0.072 4.412 4.340 -0.000 0.000 0.220 24 R C 1.841 178.166 176.300 0.042 0.000 1.091 24 R CA 0.741 56.876 56.100 0.059 0.000 0.986 24 R CB 0.105 30.430 30.300 0.043 0.000 0.888 24 R HN 0.210 nan 8.270 nan 0.000 0.444 25 R N -0.055 120.466 120.500 0.034 0.000 2.090 25 R HA -0.023 4.317 4.340 -0.000 0.000 0.228 25 R C 2.223 178.520 176.300 -0.006 0.000 1.110 25 R CA 1.234 57.338 56.100 0.008 0.000 0.973 25 R CB -0.169 30.127 30.300 -0.007 0.000 0.869 25 R HN 0.083 nan 8.270 nan 0.000 0.440 26 V N 1.272 121.204 119.914 0.029 0.000 2.343 26 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 26 V C 2.493 178.590 176.094 0.005 0.000 1.051 26 V CA 2.001 64.317 62.300 0.027 0.000 1.036 26 V CB -0.730 31.201 31.823 0.180 0.000 0.654 26 V HN 0.376 nan 8.190 nan 0.000 0.451 27 A N -0.286 122.549 122.820 0.025 0.000 1.877 27 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 27 A C 2.200 179.788 177.584 0.008 0.000 1.186 27 A CA 1.924 53.965 52.037 0.007 0.000 0.620 27 A CB -0.490 18.521 19.000 0.018 0.000 0.822 27 A HN 0.601 nan 8.150 nan 0.000 0.443 28 E N -0.325 119.882 120.200 0.012 0.000 2.031 28 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 28 E C 1.947 178.559 176.600 0.019 0.000 0.994 28 E CA 1.295 57.706 56.400 0.017 0.000 0.800 28 E CB -0.303 29.407 29.700 0.016 0.000 0.752 28 E HN 0.673 nan 8.360 nan 0.000 0.447 29 I N 1.279 121.844 120.570 -0.008 0.000 2.163 29 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 29 I C 2.187 178.321 176.117 0.027 0.000 1.085 29 I CA 1.411 62.697 61.300 -0.023 0.000 1.347 29 I CB -0.280 37.618 38.000 -0.170 0.000 1.044 29 I HN 0.129 nan 8.210 nan 0.000 0.408 30 E N -0.108 120.096 120.200 0.007 0.000 2.208 30 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 30 E C 2.227 178.870 176.600 0.072 0.000 0.988 30 E CA 1.108 57.537 56.400 0.047 0.000 0.828 30 E CB -0.063 29.640 29.700 0.005 0.000 0.763 30 E HN 0.329 nan 8.360 nan 0.000 0.478 31 S N 1.066 116.796 115.700 0.050 0.000 2.356 31 S HA -0.242 4.228 4.470 -0.000 0.000 0.223 31 S C 2.036 176.685 174.600 0.082 0.000 1.032 31 S CA 1.510 59.740 58.200 0.049 0.000 1.005 31 S CB -0.057 63.162 63.200 0.032 0.000 0.867 31 S HN 0.279 nan 8.310 nan 0.000 0.449 32 E N 0.018 120.279 120.200 0.101 0.000 2.072 32 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 32 E C 2.197 178.952 176.600 0.258 0.000 0.985 32 E CA 0.997 57.484 56.400 0.146 0.000 0.801 32 E CB -0.263 29.511 29.700 0.124 0.000 0.750 32 E HN 0.596 nan 8.360 nan 0.000 0.452 33 M N 0.821 120.578 119.600 0.263 0.000 2.082 33 M HA -0.191 4.289 4.480 -0.000 0.000 0.258 33 M C 1.170 177.758 176.300 0.479 0.000 1.069 33 M CA 1.550 57.091 55.300 0.402 0.000 1.102 33 M CB -0.057 32.742 32.600 0.333 0.000 1.336 33 M HN 0.057 nan 8.290 nan 0.000 0.404 34 N N 0.731 119.592 118.700 0.268 0.000 2.467 34 N HA 0.017 4.757 4.740 -0.000 0.000 0.184 34 N C -0.278 175.271 175.510 0.064 0.000 1.106 34 N CA 0.322 53.484 53.050 0.187 0.000 0.892 34 N CB -0.128 38.417 38.487 0.098 0.000 0.969 34 N HN 0.562 nan 8.380 nan 0.000 0.454 35 E N 1.059 121.253 120.200 -0.009 0.000 2.442 35 E HA 0.001 4.351 4.350 -0.000 0.000 0.260 35 E C -0.472 175.786 176.600 -0.571 0.000 1.148 35 E CA 0.113 56.386 56.400 -0.211 0.000 0.976 35 E CB 0.575 30.185 29.700 -0.151 0.000 0.967 35 E HN 0.062 nan 8.360 nan 0.000 0.454 36 D N 1.501 121.678 120.400 -0.372 0.000 2.348 36 D HA 0.115 4.755 4.640 -0.000 0.000 0.253 36 D C -0.331 175.727 176.300 -0.403 0.000 1.161 36 D CA 0.255 54.069 54.000 -0.309 0.000 0.876 36 D CB 0.520 41.250 40.800 -0.116 0.000 1.160 36 D HN 0.287 nan 8.370 nan 0.000 0.459 37 H N 0.161 119.269 119.070 0.064 0.000 2.492 37 H HA 0.448 5.004 4.556 0.000 0.000 0.345 37 H C -0.169 175.193 175.328 0.056 0.000 1.136 37 H CA -0.865 55.204 56.048 0.035 0.000 1.202 37 H CB 1.531 31.291 29.762 -0.004 0.000 1.524 37 H HN 0.342 nan 8.280 nan 0.000 0.506 38 A N 2.235 125.138 122.820 0.138 0.000 2.438 38 A HA 0.122 4.442 4.320 -0.000 0.000 0.280 38 A C 0.834 178.473 177.584 0.091 0.000 1.160 38 A CA -0.378 51.711 52.037 0.086 0.000 0.821 38 A CB -0.697 18.328 19.000 0.041 0.000 1.101 38 A HN 0.838 nan 8.150 nan 0.000 0.515 39 C N 5.706 125.076 119.300 0.116 0.000 2.596 39 C HA 0.251 4.711 4.460 -0.000 0.000 0.414 39 C C -0.694 174.274 174.990 -0.037 0.000 1.396 39 C CA -1.046 58.032 59.018 0.100 0.000 1.698 39 C CB -0.177 27.666 27.740 0.172 0.000 2.572 39 C HN 0.777 nan 8.230 nan 0.000 0.604 40 P HA -0.081 nan 4.420 nan 0.000 0.217 40 P C 1.294 178.431 177.300 -0.272 0.000 1.150 40 P CA 1.397 64.361 63.100 -0.227 0.000 0.832 40 P CB 0.035 31.538 31.700 -0.330 0.000 0.787 41 N N -0.468 117.988 118.700 -0.407 0.000 2.025 41 N HA -0.124 4.616 4.740 -0.000 0.000 0.194 41 N C 1.173 176.557 175.510 -0.211 0.000 1.069 41 N CA 1.630 54.389 53.050 -0.484 0.000 0.855 41 N CB -0.944 37.156 38.487 -0.645 0.000 1.054 41 N HN 0.206 nan 8.380 nan 0.000 0.427 42 C N -2.591 116.656 119.300 -0.089 0.000 1.426 42 C HA 0.736 5.196 4.460 -0.000 0.000 0.244 42 C C 1.831 176.839 174.990 0.029 0.000 3.046 42 C CA 0.198 59.226 59.018 0.017 0.000 1.838 42 C CB -0.003 27.841 27.740 0.173 0.000 2.265 42 C HN 0.461 nan 8.230 nan 0.000 0.275 43 G N -0.705 108.144 108.800 0.080 0.000 3.443 43 G HA2 0.354 4.314 3.960 -0.000 0.000 0.252 43 G HA3 0.354 4.314 3.960 -0.000 0.000 0.252 43 G C -0.047 174.879 174.900 0.043 0.000 1.015 43 G CA 0.071 45.195 45.100 0.040 0.000 0.891 43 G HN 0.653 nan 8.290 nan 0.000 0.510 44 E N 1.354 121.598 120.200 0.073 0.000 2.408 44 E HA 0.267 4.617 4.350 -0.000 0.000 0.259 44 E C -0.354 176.280 176.600 0.057 0.000 1.110 44 E CA -0.061 56.352 56.400 0.021 0.000 0.929 44 E CB 0.685 30.356 29.700 -0.048 0.000 0.971 44 E HN 0.047 nan 8.360 nan 0.000 0.438 45 D N 2.467 122.880 120.400 0.023 0.000 2.973 45 D HA 0.126 4.766 4.640 -0.000 0.000 0.263 45 D C 0.032 176.362 176.300 0.051 0.000 1.266 45 D CA 0.050 54.072 54.000 0.037 0.000 0.975 45 D CB 0.225 41.020 40.800 -0.007 0.000 1.032 45 D HN 0.163 nan 8.370 nan 0.000 0.510 46 R N 0.080 120.649 120.500 0.116 0.000 2.662 46 R HA 0.197 4.537 4.340 -0.000 0.000 0.396 46 R C -0.162 176.268 176.300 0.217 0.000 1.096 46 R CA -0.269 55.915 56.100 0.140 0.000 1.081 46 R CB 1.314 31.706 30.300 0.154 0.000 1.382 46 R HN -0.023 nan 8.270 nan 0.000 0.580 47 V N 2.224 122.302 119.914 0.275 0.000 2.432 47 V HA 0.145 4.265 4.120 -0.000 0.000 0.271 47 V C -0.051 176.330 176.094 0.478 0.000 1.046 47 V CA -0.032 62.513 62.300 0.408 0.000 0.945 47 V CB 1.210 33.333 31.823 0.500 0.000 0.992 47 V HN 0.132 nan 8.190 nan 0.000 0.471 48 D N 3.559 124.200 120.400 0.402 0.000 2.340 48 D HA 0.368 5.008 4.640 -0.000 0.000 0.240 48 D C -0.122 176.322 176.300 0.240 0.000 1.001 48 D CA -0.704 53.504 54.000 0.347 0.000 0.888 48 D CB 1.985 42.883 40.800 0.163 0.000 1.310 48 D HN 0.337 nan 8.370 nan 0.000 0.474 49 R N 0.997 121.479 120.500 -0.031 0.000 2.438 49 R HA 0.061 4.401 4.340 -0.000 0.000 0.287 49 R C 0.453 176.496 176.300 -0.429 0.000 1.077 49 R CA -0.070 55.577 56.100 -0.754 0.000 1.034 49 R CB 0.686 30.415 30.300 -0.952 0.000 0.993 49 R HN 0.339 nan 8.270 nan 0.000 0.459 50 Q N 1.558 121.062 119.800 -0.493 0.000 2.378 50 Q HA 0.247 4.587 4.340 -0.000 0.000 0.229 50 Q C 0.479 176.310 176.000 -0.281 0.000 0.882 50 Q CA 0.707 56.335 55.803 -0.292 0.000 0.936 50 Q CB 1.583 30.178 28.738 -0.238 0.000 1.092 50 Q HN 0.894 nan 8.270 nan 0.000 0.535 51 G N -0.557 108.011 108.800 -0.386 0.000 2.428 51 G HA2 0.148 4.108 3.960 -0.000 0.000 0.305 51 G HA3 0.148 4.108 3.960 -0.000 0.000 0.305 51 G C -1.270 173.413 174.900 -0.361 0.000 1.260 51 G CA -0.691 44.234 45.100 -0.291 0.000 0.853 51 G HN -0.158 nan 8.290 nan 0.000 0.480 52 T N 1.289 115.688 114.554 -0.257 0.000 2.761 52 T HA 0.418 4.768 4.350 -0.000 0.000 0.287 52 T C 1.486 176.019 174.700 -0.278 0.000 0.931 52 T CA 1.862 63.805 62.100 -0.262 0.000 1.164 52 T CB 0.226 68.988 68.868 -0.177 0.000 0.876 52 T HN 2.223 nan 8.240 nan 0.000 0.534 53 G N 3.865 112.472 108.800 -0.322 0.000 2.155 53 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.257 53 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.257 53 G C 0.141 174.883 174.900 -0.263 0.000 0.983 53 G CA -0.232 44.760 45.100 -0.179 0.000 0.676 53 G HN 0.726 nan 8.290 nan 0.000 0.528 54 I N -0.306 119.926 120.570 -0.563 0.000 2.389 54 I HA 0.551 4.721 4.170 -0.000 0.000 0.288 54 I C -0.167 175.422 176.117 -0.879 0.000 0.999 54 I CA -0.957 60.024 61.300 -0.531 0.000 1.129 54 I CB 0.898 38.687 38.000 -0.353 0.000 1.288 54 I HN 0.093 nan 8.210 nan 0.000 0.444 55 W N 4.937 125.880 121.300 -0.595 0.000 2.706 55 W HA 0.695 5.355 4.660 -0.000 0.000 0.346 55 W C -0.273 175.869 176.519 -0.629 0.000 1.071 55 W CA -0.529 56.404 57.345 -0.687 0.000 1.206 55 W CB 1.344 30.176 29.460 -1.046 0.000 1.413 55 W HN 0.327 nan 8.180 nan 0.000 0.542 56 Q N 1.249 121.046 119.800 -0.004 0.000 2.353 56 Q HA 0.487 4.827 4.340 -0.000 0.000 0.275 56 Q C -1.632 174.538 176.000 0.283 0.000 1.029 56 Q CA -0.707 55.176 55.803 0.133 0.000 0.848 56 Q CB 2.334 31.098 28.738 0.043 0.000 1.390 56 Q HN 0.699 nan 8.270 nan 0.000 0.401 57 C N 2.685 122.194 119.300 0.349 0.000 2.285 57 C HA 0.434 4.894 4.460 -0.000 0.000 0.335 57 C C 1.688 176.822 174.990 0.239 0.000 1.267 57 C CA 0.263 59.476 59.018 0.325 0.000 1.762 57 C CB -0.080 27.878 27.740 0.364 0.000 2.365 57 C HN 0.962 nan 8.230 nan 0.000 0.527 58 S N 4.461 120.288 115.700 0.213 0.000 2.474 58 S HA -0.167 4.303 4.470 -0.000 0.000 0.235 58 S C 1.386 176.116 174.600 0.218 0.000 0.997 58 S CA 0.904 59.208 58.200 0.173 0.000 0.949 58 S CB -0.433 62.851 63.200 0.140 0.000 0.766 58 S HN 0.948 nan 8.310 nan 0.000 0.517 59 Y N 2.716 123.071 120.300 0.092 0.000 2.144 59 Y HA -0.011 4.539 4.550 -0.000 0.000 0.279 59 Y C 2.733 178.676 175.900 0.073 0.000 1.099 59 Y CA 0.820 58.962 58.100 0.071 0.000 1.087 59 Y CB -1.091 37.407 38.460 0.064 0.000 1.007 59 Y HN 0.493 nan 8.280 nan 0.000 0.482 60 C N -0.153 119.063 119.300 -0.140 0.000 2.626 60 C HA 0.270 4.730 4.460 -0.000 0.000 0.266 60 C C 0.469 175.454 174.990 -0.008 0.000 1.317 60 C CA 0.252 59.132 59.018 -0.231 0.000 1.716 60 C CB -0.900 26.698 27.740 -0.237 0.000 1.819 60 C HN 0.667 nan 8.230 nan 0.000 0.578 61 D N -1.999 118.458 120.400 0.094 0.000 3.099 61 D HA -0.205 4.434 4.640 -0.000 0.000 0.213 61 D C -0.275 176.149 176.300 0.208 0.000 1.121 61 D CA 1.167 55.243 54.000 0.128 0.000 0.951 61 D CB -2.008 38.836 40.800 0.073 0.000 1.102 61 D HN 0.744 nan 8.370 nan 0.000 0.423 62 Y N 2.004 122.375 120.300 0.117 0.000 2.605 62 Y HA 0.210 4.760 4.550 0.000 0.000 0.336 62 Y C 0.642 176.741 175.900 0.331 0.000 1.111 62 Y CA 0.124 58.328 58.100 0.175 0.000 1.422 62 Y CB 0.362 38.898 38.460 0.127 0.000 1.193 62 Y HN -0.150 nan 8.280 nan 0.000 0.526 63 K N 7.903 128.272 120.400 -0.050 0.000 2.240 63 K HA 0.457 4.777 4.320 -0.000 0.000 0.271 63 K C -1.457 175.009 176.600 -0.223 0.000 1.018 63 K CA -0.447 55.783 56.287 -0.095 0.000 0.874 63 K CB 0.445 32.905 32.500 -0.066 0.000 1.098 63 K HN 0.619 nan 8.250 nan 0.000 0.458 64 F N -0.639 119.115 119.950 -0.326 0.000 2.715 64 F HA 0.485 5.012 4.527 -0.000 0.000 0.318 64 F C -0.580 175.208 175.800 -0.021 0.000 1.141 64 F CA -1.188 56.645 58.000 -0.277 0.000 0.950 64 F CB 0.969 39.703 39.000 -0.444 0.000 1.374 64 F HN 0.341 nan 8.300 nan 0.000 0.477 65 T N -0.958 113.668 114.554 0.119 0.000 2.907 65 T HA 0.852 5.202 4.350 -0.000 0.000 0.284 65 T C -0.199 174.635 174.700 0.223 0.000 1.004 65 T CA 0.056 62.214 62.100 0.097 0.000 1.063 65 T CB 1.224 70.135 68.868 0.071 0.000 0.992 65 T HN 1.417 nan 8.240 nan 0.000 0.483 66 G N 0.522 109.460 108.800 0.230 0.000 2.753 66 G HA2 0.689 4.649 3.960 -0.000 0.000 0.303 66 G HA3 0.689 4.649 3.960 -0.000 0.000 0.303 66 G C 0.045 175.047 174.900 0.171 0.000 1.242 66 G CA -0.452 44.746 45.100 0.163 0.000 0.810 66 G HN 0.971 nan 8.290 nan 0.000 0.515 67 G N -0.681 108.186 108.800 0.113 0.000 2.683 67 G HA2 0.385 4.345 3.960 -0.000 0.000 0.260 67 G HA3 0.385 4.345 3.960 -0.000 0.000 0.260 67 G C 1.115 176.093 174.900 0.129 0.000 1.238 67 G CA 0.806 45.959 45.100 0.087 0.000 0.934 67 G HN 0.636 nan 8.290 nan 0.000 0.534 68 S N -1.072 114.554 115.700 -0.123 0.000 2.387 68 S HA -0.021 4.449 4.470 -0.000 0.000 0.226 68 S C 1.422 175.715 174.600 -0.513 0.000 1.026 68 S CA 1.213 59.132 58.200 -0.468 0.000 0.972 68 S CB -0.227 62.430 63.200 -0.905 0.000 0.814 68 S HN 0.599 nan 8.310 nan 0.000 0.477 69 Y N 0.213 120.656 120.300 0.238 0.000 2.432 69 Y HA 0.419 4.969 4.550 -0.000 0.000 0.252 69 Y C 0.293 176.432 175.900 0.398 0.000 1.097 69 Y CA -0.514 57.757 58.100 0.285 0.000 1.250 69 Y CB 0.539 39.089 38.460 0.151 0.000 1.245 69 Y HN -0.102 nan 8.280 nan 0.000 0.522 70 K N 1.494 122.089 120.400 0.324 0.000 2.318 70 K HA 0.282 4.602 4.320 -0.000 0.000 0.249 70 K C -2.260 174.002 176.600 -0.564 0.000 0.942 70 K CA -2.082 54.129 56.287 -0.127 0.000 0.808 70 K CB 2.144 34.597 32.500 -0.078 0.000 1.189 70 K HN -0.307 nan 8.250 nan 0.000 0.428 71 P HA -0.109 nan 4.420 nan 0.000 0.222 71 P C -0.628 176.367 177.300 -0.508 0.000 1.153 71 P CA 1.157 63.346 63.100 -1.518 0.000 0.798 71 P CB 0.518 31.386 31.700 -1.385 0.000 0.796 72 E N -0.401 119.600 120.200 -0.331 0.000 2.248 72 E HA 0.357 4.707 4.350 -0.000 0.000 0.267 72 E C -0.237 176.313 176.600 -0.083 0.000 0.877 72 E CA -0.632 55.686 56.400 -0.137 0.000 0.759 72 E CB 1.998 31.638 29.700 -0.100 0.000 1.182 72 E HN -0.027 nan 8.360 nan 0.000 0.418 73 T N -0.949 113.584 114.554 -0.035 0.000 2.950 73 T HA 0.364 4.714 4.350 -0.000 0.000 0.288 73 T C -2.131 172.567 174.700 -0.003 0.000 1.035 73 T CA -2.126 59.969 62.100 -0.008 0.000 1.028 73 T CB 1.745 70.618 68.868 0.008 0.000 1.109 73 T HN 0.017 nan 8.240 nan 0.000 0.514 74 P HA 0.014 nan 4.420 nan 0.000 0.214 74 P C 1.853 179.156 177.300 0.006 0.000 1.163 74 P CA 1.427 64.531 63.100 0.006 0.000 0.883 74 P CB -0.430 31.277 31.700 0.012 0.000 0.788 75 G N -0.669 108.137 108.800 0.009 0.000 2.432 75 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 75 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 75 G C 1.761 176.666 174.900 0.008 0.000 1.135 75 G CA 0.931 46.036 45.100 0.009 0.000 0.767 75 G HN 0.375 nan 8.290 nan 0.000 0.550 76 G N 0.679 109.484 108.800 0.007 0.000 2.408 76 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 76 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 76 G C 1.638 176.540 174.900 0.003 0.000 1.150 76 G CA 0.698 45.803 45.100 0.008 0.000 0.776 76 G HN 0.482 nan 8.290 nan 0.000 0.542 77 K N 0.276 120.675 120.400 -0.001 0.000 2.551 77 K HA 0.087 4.407 4.320 -0.000 0.000 0.192 77 K C 1.945 178.544 176.600 -0.002 0.000 1.027 77 K CA 0.566 56.850 56.287 -0.004 0.000 1.059 77 K CB 0.171 32.667 32.500 -0.008 0.000 0.831 77 K HN 0.172 nan 8.250 nan 0.000 0.508 78 T N 0.034 114.589 114.554 0.001 0.000 2.983 78 T HA -0.027 4.323 4.350 -0.000 0.000 0.250 78 T C 1.911 176.612 174.700 0.002 0.000 1.037 78 T CA 0.379 62.480 62.100 0.002 0.000 1.142 78 T CB 0.162 69.032 68.868 0.004 0.000 0.876 78 T HN -0.078 nan 8.240 nan 0.000 0.455 79 V N 2.249 122.165 119.914 0.004 0.000 2.380 79 V HA -0.251 3.869 4.120 -0.000 0.000 0.251 79 V C 2.524 178.620 176.094 0.002 0.000 1.063 79 V CA 1.690 63.993 62.300 0.005 0.000 1.055 79 V CB -0.697 31.131 31.823 0.008 0.000 0.657 79 V HN 0.396 nan 8.190 nan 0.000 0.455 80 R N -0.158 120.342 120.500 0.000 0.000 2.113 80 R HA -0.181 4.159 4.340 -0.000 0.000 0.231 80 R C 2.469 178.767 176.300 -0.003 0.000 1.129 80 R CA 1.935 58.033 56.100 -0.003 0.000 0.915 80 R CB -0.513 29.784 30.300 -0.006 0.000 0.837 80 R HN 0.465 nan 8.270 nan 0.000 0.430 81 R N 0.984 121.483 120.500 -0.003 0.000 2.326 81 R HA -0.163 4.177 4.340 -0.000 0.000 0.216 81 R C 1.541 177.840 176.300 -0.001 0.000 1.064 81 R CA 1.798 57.896 56.100 -0.002 0.000 0.827 81 R CB -1.018 29.281 30.300 -0.001 0.000 0.809 81 R HN 0.344 nan 8.270 nan 0.000 0.430 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 0.001 0.000 1.107 82 S CB 0.000 63.201 63.200 0.002 0.000 0.593 82 S HN 0.000 nan 8.310 nan 0.000 0.517