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 1vql_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 0.000 176.194 176.300 -0.177 0.000 0.000 10 R CA 0.000 56.046 56.100 -0.090 0.000 0.000 10 R CB 0.000 30.274 30.300 -0.044 0.000 0.000 11 S N 0.694 116.313 115.700 -0.136 0.000 2.701 11 S HA 0.097 4.567 4.470 -0.000 0.000 0.220 11 S C 1.341 175.885 174.600 -0.093 0.000 0.954 11 S CA 0.394 58.475 58.200 -0.199 0.000 0.936 11 S CB 0.299 63.571 63.200 0.120 0.000 0.777 11 S HN 0.601 nan 8.310 nan 0.000 0.518 12 G N 2.690 111.442 108.800 -0.081 0.000 2.509 12 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 12 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 12 G C 1.443 176.324 174.900 -0.031 0.000 1.124 12 G CA 0.127 45.211 45.100 -0.028 0.000 0.776 12 G HN 0.637 nan 8.290 nan 0.000 0.547 13 R N -0.710 119.719 120.500 -0.119 0.000 2.276 13 R HA 0.218 4.558 4.340 -0.000 0.000 0.203 13 R C 1.443 177.793 176.300 0.083 0.000 1.017 13 R CA 0.288 56.340 56.100 -0.079 0.000 1.010 13 R CB -0.455 29.740 30.300 -0.175 0.000 0.900 13 R HN 0.403 nan 8.270 nan 0.000 0.469 14 F N 1.776 121.768 119.950 0.070 0.000 2.797 14 F HA 0.195 4.722 4.527 0.000 0.000 0.302 14 F C 1.689 177.444 175.800 -0.075 0.000 1.130 14 F CA -0.084 57.978 58.000 0.103 0.000 1.387 14 F CB 0.342 39.488 39.000 0.244 0.000 1.107 14 F HN 0.339 nan 8.300 nan 0.000 0.577 15 G N 1.444 110.316 108.800 0.120 0.000 2.582 15 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.288 15 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.288 15 G C 0.642 175.529 174.900 -0.021 0.000 1.247 15 G CA -0.000 45.111 45.100 0.018 0.000 0.972 15 G HN 0.453 nan 8.290 nan 0.000 0.557 16 A N 0.248 123.026 122.820 -0.070 0.000 2.579 16 A HA 0.570 4.890 4.320 -0.000 0.000 0.273 16 A C 1.170 178.659 177.584 -0.159 0.000 1.363 16 A CA 0.715 52.705 52.037 -0.079 0.000 0.953 16 A CB -0.193 18.773 19.000 -0.056 0.000 1.034 16 A HN 0.568 nan 8.150 nan 0.000 0.536 17 R N -2.259 118.053 120.500 -0.314 0.000 2.828 17 R HA 0.607 4.947 4.340 -0.000 0.000 0.264 17 R C -0.095 175.850 176.300 -0.591 0.000 1.022 17 R CA -0.654 55.082 56.100 -0.606 0.000 1.021 17 R CB 0.559 30.163 30.300 -1.161 0.000 1.163 17 R HN 0.429 nan 8.270 nan 0.000 0.494 18 Y N -0.982 119.268 120.300 -0.084 0.000 3.297 18 Y HA -0.349 4.201 4.550 -0.000 0.000 0.442 18 Y C 0.900 176.761 175.900 -0.065 0.000 1.265 18 Y CA 0.683 58.712 58.100 -0.118 0.000 2.337 18 Y CB -1.490 36.823 38.460 -0.245 0.000 0.876 18 Y HN 1.020 nan 8.280 nan 0.000 0.487 19 G N -0.053 108.791 108.800 0.073 0.000 2.663 19 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.686 19 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.686 19 G C 0.041 174.981 174.900 0.066 0.000 1.288 19 G CA -0.210 44.921 45.100 0.051 0.000 0.836 19 G HN 0.295 nan 8.290 nan 0.000 0.584 20 R N -0.241 120.287 120.500 0.047 0.000 2.205 20 R HA -0.087 4.253 4.340 -0.000 0.000 0.221 20 R C 2.713 179.046 176.300 0.055 0.000 1.101 20 R CA 2.344 58.472 56.100 0.048 0.000 0.869 20 R CB -1.110 29.209 30.300 0.032 0.000 0.815 20 R HN 0.500 nan 8.270 nan 0.000 0.434 21 V N 1.023 120.960 119.914 0.039 0.000 2.223 21 V HA -0.367 3.753 4.120 -0.000 0.000 0.253 21 V C 2.470 178.587 176.094 0.038 0.000 1.061 21 V CA 2.383 64.702 62.300 0.032 0.000 1.035 21 V CB -0.791 31.044 31.823 0.020 0.000 0.653 21 V HN 0.446 nan 8.190 nan 0.000 0.454 22 S N -0.192 115.528 115.700 0.033 0.000 2.380 22 S HA -0.288 4.182 4.470 -0.000 0.000 0.229 22 S C 1.806 176.451 174.600 0.074 0.000 1.050 22 S CA 2.392 60.602 58.200 0.018 0.000 1.100 22 S CB -0.438 62.751 63.200 -0.018 0.000 0.984 22 S HN 0.789 nan 8.310 nan 0.000 0.434 23 R N 0.729 121.316 120.500 0.146 0.000 2.335 23 R HA 0.266 4.606 4.340 -0.000 0.000 0.223 23 R C 1.860 178.256 176.300 0.160 0.000 0.940 23 R CA 0.251 56.512 56.100 0.268 0.000 1.086 23 R CB -0.071 30.496 30.300 0.445 0.000 1.073 23 R HN 0.249 nan 8.270 nan 0.000 0.504 24 R N 1.027 121.584 120.500 0.095 0.000 2.128 24 R HA 0.139 4.479 4.340 -0.000 0.000 0.211 24 R C 1.659 177.983 176.300 0.042 0.000 1.067 24 R CA 0.319 56.455 56.100 0.060 0.000 1.010 24 R CB 0.207 30.533 30.300 0.043 0.000 0.922 24 R HN 0.185 nan 8.270 nan 0.000 0.457 25 R N 0.047 120.567 120.500 0.034 0.000 2.093 25 R HA 0.010 4.350 4.340 -0.000 0.000 0.224 25 R C 2.207 178.502 176.300 -0.008 0.000 1.101 25 R CA 1.134 57.237 56.100 0.007 0.000 0.979 25 R CB -0.153 30.142 30.300 -0.008 0.000 0.877 25 R HN 0.052 nan 8.270 nan 0.000 0.441 26 V N 1.495 121.425 119.914 0.027 0.000 2.392 26 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 26 V C 2.501 178.594 176.094 -0.002 0.000 1.059 26 V CA 2.037 64.352 62.300 0.025 0.000 1.051 26 V CB -0.789 31.147 31.823 0.188 0.000 0.658 26 V HN 0.380 nan 8.190 nan 0.000 0.455 27 A N -0.130 122.701 122.820 0.018 0.000 1.845 27 A HA -0.255 4.065 4.320 -0.000 0.000 0.215 27 A C 2.182 179.768 177.584 0.003 0.000 1.195 27 A CA 2.011 54.049 52.037 0.001 0.000 0.616 27 A CB -0.589 18.420 19.000 0.015 0.000 0.832 27 A HN 0.596 nan 8.150 nan 0.000 0.443 28 E N -0.292 119.913 120.200 0.009 0.000 2.023 28 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 28 E C 1.957 178.567 176.600 0.017 0.000 1.003 28 E CA 1.445 57.854 56.400 0.015 0.000 0.809 28 E CB -0.387 29.322 29.700 0.015 0.000 0.755 28 E HN 0.647 nan 8.360 nan 0.000 0.449 29 I N 1.309 121.871 120.570 -0.013 0.000 2.145 29 I HA -0.339 3.831 4.170 -0.000 0.000 0.244 29 I C 2.235 178.363 176.117 0.018 0.000 1.075 29 I CA 1.541 62.821 61.300 -0.035 0.000 1.332 29 I CB -0.346 37.535 38.000 -0.198 0.000 1.033 29 I HN 0.170 nan 8.210 nan 0.000 0.410 30 E N -0.320 119.879 120.200 -0.001 0.000 2.285 30 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 30 E C 2.202 178.844 176.600 0.070 0.000 0.997 30 E CA 1.017 57.441 56.400 0.042 0.000 0.845 30 E CB -0.017 29.681 29.700 -0.002 0.000 0.782 30 E HN 0.352 nan 8.360 nan 0.000 0.491 31 S N 1.153 116.883 115.700 0.050 0.000 2.345 31 S HA -0.199 4.271 4.470 -0.000 0.000 0.220 31 S C 1.989 176.641 174.600 0.087 0.000 1.031 31 S CA 1.200 59.431 58.200 0.052 0.000 0.996 31 S CB -0.038 63.181 63.200 0.033 0.000 0.882 31 S HN 0.246 nan 8.310 nan 0.000 0.445 32 E N -0.148 120.114 120.200 0.103 0.000 2.347 32 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 32 E C 1.972 178.722 176.600 0.251 0.000 1.008 32 E CA 0.502 56.989 56.400 0.145 0.000 0.852 32 E CB -0.124 29.645 29.700 0.115 0.000 0.783 32 E HN 0.589 nan 8.360 nan 0.000 0.505 33 M N 0.362 120.115 119.600 0.255 0.000 2.193 33 M HA -0.081 4.399 4.480 -0.000 0.000 0.265 33 M C 1.019 177.608 176.300 0.481 0.000 1.071 33 M CA 1.159 56.694 55.300 0.392 0.000 1.140 33 M CB 0.210 33.008 32.600 0.330 0.000 1.369 33 M HN 0.011 nan 8.290 nan 0.000 0.423 34 N N 0.820 119.686 118.700 0.276 0.000 2.336 34 N HA 0.046 4.786 4.740 -0.000 0.000 0.189 34 N C -0.373 175.164 175.510 0.045 0.000 1.113 34 N CA 0.200 53.368 53.050 0.196 0.000 0.858 34 N CB 0.045 38.597 38.487 0.107 0.000 0.970 34 N HN 0.540 nan 8.380 nan 0.000 0.471 35 E N 1.067 121.244 120.200 -0.037 0.000 2.447 35 E HA -0.003 4.347 4.350 -0.000 0.000 0.259 35 E C -0.481 175.753 176.600 -0.609 0.000 1.196 35 E CA 0.167 56.426 56.400 -0.235 0.000 0.995 35 E CB 0.586 30.198 29.700 -0.146 0.000 0.974 35 E HN 0.050 nan 8.360 nan 0.000 0.465 36 D N 1.579 121.752 120.400 -0.379 0.000 2.317 36 D HA 0.105 4.745 4.640 -0.000 0.000 0.252 36 D C -0.303 175.779 176.300 -0.363 0.000 1.174 36 D CA 0.226 54.040 54.000 -0.310 0.000 0.866 36 D CB 0.454 41.181 40.800 -0.122 0.000 1.127 36 D HN 0.280 nan 8.370 nan 0.000 0.467 37 H N 0.262 119.354 119.070 0.037 0.000 2.479 37 H HA 0.436 4.992 4.556 -0.000 0.000 0.335 37 H C -0.036 175.309 175.328 0.029 0.000 1.142 37 H CA -0.846 55.206 56.048 0.007 0.000 1.234 37 H CB 1.408 31.144 29.762 -0.044 0.000 1.503 37 H HN 0.337 nan 8.280 nan 0.000 0.510 38 A N 2.073 124.968 122.820 0.124 0.000 2.438 38 A HA 0.132 4.452 4.320 -0.000 0.000 0.280 38 A C 0.805 178.432 177.584 0.072 0.000 1.160 38 A CA -0.387 51.693 52.037 0.071 0.000 0.821 38 A CB -0.679 18.341 19.000 0.033 0.000 1.101 38 A HN 0.827 nan 8.150 nan 0.000 0.515 39 C N 5.593 124.949 119.300 0.093 0.000 2.634 39 C HA 0.286 4.746 4.460 -0.000 0.000 0.418 39 C C -0.802 174.167 174.990 -0.035 0.000 1.373 39 C CA -1.078 57.988 59.018 0.079 0.000 1.756 39 C CB -0.068 27.763 27.740 0.152 0.000 2.589 39 C HN 0.768 nan 8.230 nan 0.000 0.602 40 P HA -0.060 nan 4.420 nan 0.000 0.217 40 P C 1.022 178.175 177.300 -0.244 0.000 1.151 40 P CA 1.357 64.333 63.100 -0.207 0.000 0.828 40 P CB -0.110 31.406 31.700 -0.306 0.000 0.788 41 N N -1.433 117.059 118.700 -0.347 0.000 2.567 41 N HA -0.041 4.699 4.740 -0.000 0.000 0.195 41 N C 0.293 175.693 175.510 -0.185 0.000 1.242 41 N CA 0.281 53.074 53.050 -0.428 0.000 0.884 41 N CB -0.315 37.792 38.487 -0.633 0.000 1.007 41 N HN 0.250 nan 8.380 nan 0.000 0.450 42 C N -6.099 113.146 119.300 -0.091 0.000 3.156 42 C HA 0.590 5.050 4.460 -0.000 0.000 0.314 42 C C 0.950 175.945 174.990 0.008 0.000 3.088 42 C CA -0.197 58.818 59.018 -0.005 0.000 1.122 42 C CB 0.535 28.335 27.740 0.100 0.000 3.304 42 C HN 0.049 nan 8.230 nan 0.000 0.376 43 G N 0.514 109.343 108.800 0.048 0.000 4.399 43 G HA2 0.475 4.435 3.960 -0.000 0.000 0.268 43 G HA3 0.475 4.435 3.960 -0.000 0.000 0.268 43 G C -0.411 174.508 174.900 0.031 0.000 1.038 43 G CA 0.275 45.390 45.100 0.026 0.000 0.811 43 G HN 0.772 nan 8.290 nan 0.000 0.408 44 E N 1.153 121.390 120.200 0.062 0.000 2.390 44 E HA 0.299 4.649 4.350 -0.000 0.000 0.261 44 E C -0.273 176.355 176.600 0.048 0.000 1.076 44 E CA -0.160 56.254 56.400 0.023 0.000 0.905 44 E CB 0.756 30.459 29.700 0.004 0.000 0.984 44 E HN 0.027 nan 8.360 nan 0.000 0.427 45 D N 3.342 123.750 120.400 0.012 0.000 3.110 45 D HA 0.104 4.744 4.640 -0.000 0.000 0.254 45 D C -0.024 176.296 176.300 0.033 0.000 1.283 45 D CA 0.123 54.134 54.000 0.019 0.000 0.944 45 D CB 0.171 40.958 40.800 -0.021 0.000 1.066 45 D HN 0.194 nan 8.370 nan 0.000 0.496 46 R N -0.011 120.548 120.500 0.098 0.000 2.662 46 R HA 0.203 4.543 4.340 -0.000 0.000 0.396 46 R C -0.181 176.241 176.300 0.203 0.000 1.096 46 R CA -0.263 55.913 56.100 0.127 0.000 1.081 46 R CB 1.274 31.662 30.300 0.146 0.000 1.382 46 R HN -0.051 nan 8.270 nan 0.000 0.580 47 V N 2.003 122.068 119.914 0.252 0.000 2.461 47 V HA 0.184 4.304 4.120 -0.000 0.000 0.275 47 V C -0.034 176.332 176.094 0.452 0.000 1.047 47 V CA -0.144 62.386 62.300 0.384 0.000 0.955 47 V CB 1.345 33.442 31.823 0.457 0.000 0.988 47 V HN 0.158 nan 8.190 nan 0.000 0.471 48 D N 3.442 124.093 120.400 0.417 0.000 2.527 48 D HA 0.356 4.996 4.640 -0.000 0.000 0.233 48 D C -0.265 176.231 176.300 0.326 0.000 1.063 48 D CA -0.737 53.492 54.000 0.382 0.000 0.880 48 D CB 2.212 43.125 40.800 0.188 0.000 1.457 48 D HN 0.343 nan 8.370 nan 0.000 0.475 49 R N 0.887 121.441 120.500 0.089 0.000 2.438 49 R HA 0.054 4.394 4.340 -0.000 0.000 0.287 49 R C 0.357 176.446 176.300 -0.352 0.000 1.077 49 R CA -0.024 55.715 56.100 -0.602 0.000 1.034 49 R CB 0.636 30.430 30.300 -0.843 0.000 0.993 49 R HN 0.331 nan 8.270 nan 0.000 0.459 50 Q N 1.523 121.068 119.800 -0.425 0.000 2.246 50 Q HA 0.264 4.604 4.340 -0.000 0.000 0.222 50 Q C 0.374 176.220 176.000 -0.256 0.000 0.851 50 Q CA 0.452 56.103 55.803 -0.254 0.000 0.945 50 Q CB 1.811 30.429 28.738 -0.200 0.000 1.122 50 Q HN 0.909 nan 8.270 nan 0.000 0.508 51 G N -0.433 108.151 108.800 -0.360 0.000 2.323 51 G HA2 0.067 4.027 3.960 -0.000 0.000 0.291 51 G HA3 0.067 4.027 3.960 -0.000 0.000 0.291 51 G C -1.239 173.444 174.900 -0.362 0.000 1.278 51 G CA -0.828 44.104 45.100 -0.281 0.000 0.860 51 G HN -0.175 nan 8.290 nan 0.000 0.504 52 T N 1.275 115.671 114.554 -0.263 0.000 2.765 52 T HA 0.413 4.763 4.350 -0.000 0.000 0.284 52 T C 1.561 176.077 174.700 -0.306 0.000 0.946 52 T CA 2.113 64.047 62.100 -0.278 0.000 1.185 52 T CB 0.203 68.959 68.868 -0.186 0.000 0.887 52 T HN 2.320 nan 8.240 nan 0.000 0.532 53 G N 3.853 112.428 108.800 -0.375 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 0.132 174.826 174.900 -0.344 0.000 0.983 53 G CA -0.162 44.782 45.100 -0.259 0.000 0.676 53 G HN 0.730 nan 8.290 nan 0.000 0.528 54 I N -0.538 119.661 120.570 -0.618 0.000 2.389 54 I HA 0.582 4.752 4.170 -0.000 0.000 0.288 54 I C -0.221 175.378 176.117 -0.863 0.000 0.999 54 I CA -1.024 59.940 61.300 -0.560 0.000 1.129 54 I CB 1.061 38.847 38.000 -0.357 0.000 1.288 54 I HN 0.089 nan 8.210 nan 0.000 0.444 55 W N 4.576 125.526 121.300 -0.583 0.000 2.781 55 W HA 0.697 5.357 4.660 -0.000 0.000 0.345 55 W C -0.364 175.853 176.519 -0.503 0.000 1.085 55 W CA -0.599 56.383 57.345 -0.605 0.000 1.198 55 W CB 1.340 30.258 29.460 -0.904 0.000 1.423 55 W HN 0.322 nan 8.180 nan 0.000 0.532 56 Q N 1.271 121.127 119.800 0.093 0.000 2.309 56 Q HA 0.469 4.809 4.340 -0.000 0.000 0.273 56 Q C -1.577 174.601 176.000 0.297 0.000 1.040 56 Q CA -0.666 55.241 55.803 0.175 0.000 0.834 56 Q CB 2.150 30.932 28.738 0.074 0.000 1.345 56 Q HN 0.707 nan 8.270 nan 0.000 0.414 57 C N 3.518 123.033 119.300 0.358 0.000 2.281 57 C HA 0.376 4.836 4.460 -0.000 0.000 0.336 57 C C 1.722 176.860 174.990 0.246 0.000 1.217 57 C CA 0.299 59.514 59.018 0.327 0.000 1.730 57 C CB -0.625 27.330 27.740 0.359 0.000 2.338 57 C HN 0.986 nan 8.230 nan 0.000 0.521 58 S N 4.770 120.598 115.700 0.214 0.000 2.419 58 S HA -0.226 4.244 4.470 -0.000 0.000 0.235 58 S C 1.558 176.286 174.600 0.213 0.000 1.019 58 S CA 1.351 59.656 58.200 0.175 0.000 0.982 58 S CB -0.584 62.702 63.200 0.143 0.000 0.789 58 S HN 0.957 nan 8.310 nan 0.000 0.490 59 Y N 2.940 123.294 120.300 0.090 0.000 2.060 59 Y HA -0.155 4.395 4.550 -0.000 0.000 0.276 59 Y C 2.661 178.603 175.900 0.070 0.000 1.127 59 Y CA 1.081 59.223 58.100 0.069 0.000 1.104 59 Y CB -1.155 37.342 38.460 0.061 0.000 0.983 59 Y HN 0.553 nan 8.280 nan 0.000 0.483 60 C N -0.516 118.702 119.300 -0.136 0.000 2.754 60 C HA 0.336 4.796 4.460 -0.000 0.000 0.276 60 C C 0.391 175.378 174.990 -0.006 0.000 1.264 60 C CA -0.023 58.857 59.018 -0.230 0.000 1.700 60 C CB -0.915 26.662 27.740 -0.273 0.000 1.885 60 C HN 0.619 nan 8.230 nan 0.000 0.607 61 D N -1.299 119.153 120.400 0.087 0.000 3.041 61 D HA -0.219 4.421 4.640 -0.000 0.000 0.220 61 D C -0.309 176.111 176.300 0.201 0.000 1.157 61 D CA 1.196 55.269 54.000 0.121 0.000 0.876 61 D CB -1.807 39.035 40.800 0.071 0.000 1.107 61 D HN 0.761 nan 8.370 nan 0.000 0.422 62 Y N 1.797 122.160 120.300 0.105 0.000 2.531 62 Y HA 0.253 4.803 4.550 -0.000 0.000 0.347 62 Y C 0.588 176.676 175.900 0.314 0.000 1.024 62 Y CA -0.197 57.997 58.100 0.156 0.000 1.306 62 Y CB 0.357 38.877 38.460 0.100 0.000 1.149 62 Y HN -0.162 nan 8.280 nan 0.000 0.527 63 K N 7.919 128.285 120.400 -0.057 0.000 2.234 63 K HA 0.441 4.761 4.320 -0.000 0.000 0.277 63 K C -1.408 175.053 176.600 -0.231 0.000 1.038 63 K CA -0.400 55.831 56.287 -0.093 0.000 0.888 63 K CB 0.388 32.855 32.500 -0.055 0.000 1.091 63 K HN 0.620 nan 8.250 nan 0.000 0.467 64 F N -0.541 119.198 119.950 -0.353 0.000 2.715 64 F HA 0.493 5.020 4.527 -0.000 0.000 0.318 64 F C -0.546 175.233 175.800 -0.034 0.000 1.141 64 F CA -1.187 56.634 58.000 -0.298 0.000 0.950 64 F CB 0.957 39.667 39.000 -0.483 0.000 1.374 64 F HN 0.343 nan 8.300 nan 0.000 0.477 65 T N -0.968 113.621 114.554 0.059 0.000 2.907 65 T HA 0.845 5.195 4.350 -0.000 0.000 0.284 65 T C -0.194 174.611 174.700 0.175 0.000 1.004 65 T CA 0.067 62.192 62.100 0.042 0.000 1.063 65 T CB 1.223 70.122 68.868 0.052 0.000 0.992 65 T HN 1.395 nan 8.240 nan 0.000 0.483 66 G N 0.478 109.398 108.800 0.200 0.000 2.772 66 G HA2 0.695 4.654 3.960 -0.000 0.000 0.284 66 G HA3 0.695 4.654 3.960 -0.000 0.000 0.284 66 G C 0.043 175.060 174.900 0.195 0.000 1.217 66 G CA -0.447 44.770 45.100 0.195 0.000 0.831 66 G HN 0.976 nan 8.290 nan 0.000 0.523 67 G N -0.729 108.172 108.800 0.169 0.000 2.611 67 G HA2 0.390 4.350 3.960 -0.000 0.000 0.273 67 G HA3 0.390 4.350 3.960 -0.000 0.000 0.273 67 G C 1.093 176.060 174.900 0.111 0.000 1.305 67 G CA 0.817 45.980 45.100 0.104 0.000 1.010 67 G HN 0.620 nan 8.290 nan 0.000 0.509 68 S N -1.250 114.361 115.700 -0.148 0.000 2.395 68 S HA -0.005 4.465 4.470 -0.000 0.000 0.225 68 S C 1.502 175.764 174.600 -0.563 0.000 1.027 68 S CA 1.133 59.026 58.200 -0.511 0.000 0.965 68 S CB -0.220 62.408 63.200 -0.954 0.000 0.812 68 S HN 0.584 nan 8.310 nan 0.000 0.482 69 Y N 0.590 121.025 120.300 0.225 0.000 2.430 69 Y HA 0.384 4.934 4.550 -0.000 0.000 0.254 69 Y C 0.276 176.439 175.900 0.439 0.000 1.088 69 Y CA -0.531 57.734 58.100 0.274 0.000 1.267 69 Y CB 0.512 39.060 38.460 0.147 0.000 1.204 69 Y HN -0.038 nan 8.280 nan 0.000 0.515 70 K N 1.197 121.823 120.400 0.378 0.000 2.385 70 K HA 0.309 4.629 4.320 -0.000 0.000 0.248 70 K C -2.398 173.930 176.600 -0.454 0.000 0.955 70 K CA -2.148 54.085 56.287 -0.090 0.000 0.816 70 K CB 2.003 34.456 32.500 -0.078 0.000 1.250 70 K HN -0.344 nan 8.250 nan 0.000 0.434 71 P HA -0.103 nan 4.420 nan 0.000 0.225 71 P C -0.667 176.386 177.300 -0.412 0.000 1.156 71 P CA 1.095 63.391 63.100 -1.340 0.000 0.787 71 P CB 0.474 31.355 31.700 -1.365 0.000 0.802 72 E N -0.610 119.423 120.200 -0.278 0.000 2.293 72 E HA 0.384 4.734 4.350 -0.000 0.000 0.270 72 E C -0.383 176.182 176.600 -0.060 0.000 0.879 72 E CA -0.671 55.666 56.400 -0.106 0.000 0.756 72 E CB 2.110 31.759 29.700 -0.085 0.000 1.208 72 E HN -0.072 nan 8.360 nan 0.000 0.428 73 T N -1.350 113.193 114.554 -0.017 0.000 2.932 73 T HA 0.368 4.718 4.350 -0.000 0.000 0.289 73 T C -2.256 172.448 174.700 0.005 0.000 1.039 73 T CA -2.254 59.847 62.100 0.003 0.000 1.024 73 T CB 1.760 70.638 68.868 0.017 0.000 1.090 73 T HN 0.025 nan 8.240 nan 0.000 0.496 74 P HA 0.009 nan 4.420 nan 0.000 0.218 74 P C 1.607 178.914 177.300 0.010 0.000 1.146 74 P CA 1.234 64.341 63.100 0.011 0.000 0.813 74 P CB -0.220 31.489 31.700 0.016 0.000 0.778 75 G N -0.935 107.873 108.800 0.013 0.000 2.426 75 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.214 75 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.214 75 G C 1.726 176.633 174.900 0.012 0.000 1.156 75 G CA 0.648 45.755 45.100 0.013 0.000 0.802 75 G HN 0.330 nan 8.290 nan 0.000 0.534 76 G N 0.973 109.781 108.800 0.013 0.000 2.408 76 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 76 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 76 G C 1.705 176.611 174.900 0.009 0.000 1.150 76 G CA 0.783 45.892 45.100 0.015 0.000 0.776 76 G HN 0.457 nan 8.290 nan 0.000 0.542 77 K N -0.096 120.306 120.400 0.004 0.000 2.442 77 K HA 0.021 4.341 4.320 -0.000 0.000 0.198 77 K C 2.367 178.968 176.600 0.002 0.000 1.042 77 K CA 0.933 57.220 56.287 -0.000 0.000 0.958 77 K CB 0.011 32.509 32.500 -0.004 0.000 0.766 77 K HN 0.175 nan 8.250 nan 0.000 0.474 78 T N 0.521 115.078 114.554 0.005 0.000 2.937 78 T HA -0.038 4.312 4.350 -0.000 0.000 0.260 78 T C 1.912 176.615 174.700 0.005 0.000 1.051 78 T CA 0.531 62.634 62.100 0.005 0.000 1.141 78 T CB 0.089 68.961 68.868 0.006 0.000 0.879 78 T HN -0.086 nan 8.240 nan 0.000 0.459 79 V N 2.154 122.072 119.914 0.007 0.000 2.278 79 V HA -0.294 3.826 4.120 -0.000 0.000 0.251 79 V C 2.535 178.633 176.094 0.005 0.000 1.062 79 V CA 1.844 64.149 62.300 0.008 0.000 1.038 79 V CB -0.670 31.160 31.823 0.012 0.000 0.646 79 V HN 0.434 nan 8.190 nan 0.000 0.447 80 R N -0.259 120.243 120.500 0.004 0.000 2.122 80 R HA -0.227 4.113 4.340 -0.000 0.000 0.236 80 R C 2.423 178.722 176.300 -0.001 0.000 1.129 80 R CA 2.124 58.224 56.100 0.000 0.000 0.925 80 R CB -0.562 29.736 30.300 -0.004 0.000 0.850 80 R HN 0.507 nan 8.270 nan 0.000 0.431 81 R N 1.011 121.511 120.500 -0.001 0.000 2.369 81 R HA -0.145 4.195 4.340 -0.000 0.000 0.208 81 R C 1.569 177.870 176.300 0.000 0.000 1.030 81 R CA 1.666 57.766 56.100 -0.001 0.000 0.812 81 R CB -1.015 29.286 30.300 0.000 0.000 0.765 81 R HN 0.339 nan 8.270 nan 0.000 0.441 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