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 1vq7_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 0.000 176.198 176.300 -0.170 0.000 0.000 10 R CA 0.000 56.048 56.100 -0.087 0.000 0.000 10 R CB 0.000 30.275 30.300 -0.041 0.000 0.000 11 S N 0.479 116.097 115.700 -0.136 0.000 2.595 11 S HA 0.019 4.489 4.470 -0.000 0.000 0.235 11 S C 1.483 176.009 174.600 -0.124 0.000 0.974 11 S CA 0.706 58.788 58.200 -0.196 0.000 0.942 11 S CB -0.307 62.957 63.200 0.107 0.000 0.766 11 S HN 0.602 nan 8.310 nan 0.000 0.536 12 G N 2.703 111.448 108.800 -0.093 0.000 2.470 12 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 12 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 12 G C 1.456 176.329 174.900 -0.044 0.000 1.121 12 G CA 0.489 45.567 45.100 -0.037 0.000 0.766 12 G HN 0.674 nan 8.290 nan 0.000 0.553 13 R N -0.644 119.766 120.500 -0.149 0.000 2.189 13 R HA 0.133 4.473 4.340 -0.000 0.000 0.223 13 R C 1.762 178.097 176.300 0.059 0.000 1.092 13 R CA 0.739 56.775 56.100 -0.106 0.000 0.989 13 R CB -0.663 29.511 30.300 -0.209 0.000 0.876 13 R HN 0.394 nan 8.270 nan 0.000 0.457 14 F N 2.024 122.027 119.950 0.089 0.000 2.802 14 F HA 0.118 4.645 4.527 0.000 0.000 0.300 14 F C 1.812 177.613 175.800 0.002 0.000 1.168 14 F CA 0.001 58.083 58.000 0.137 0.000 1.433 14 F CB -0.015 39.141 39.000 0.260 0.000 1.115 14 F HN 0.389 nan 8.300 nan 0.000 0.582 15 G N 1.310 110.206 108.800 0.160 0.000 2.594 15 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.297 15 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.297 15 G C 0.743 175.659 174.900 0.026 0.000 1.273 15 G CA 0.068 45.202 45.100 0.057 0.000 0.974 15 G HN 0.465 nan 8.290 nan 0.000 0.552 16 A N 0.200 123.000 122.820 -0.033 0.000 2.411 16 A HA 0.525 4.845 4.320 -0.000 0.000 0.251 16 A C 1.244 178.748 177.584 -0.133 0.000 1.317 16 A CA 0.710 52.715 52.037 -0.052 0.000 0.904 16 A CB -0.147 18.827 19.000 -0.044 0.000 0.993 16 A HN 0.557 nan 8.150 nan 0.000 0.504 17 R N -1.995 118.348 120.500 -0.262 0.000 2.573 17 R HA 0.541 4.881 4.340 -0.000 0.000 0.272 17 R C -0.191 175.743 176.300 -0.610 0.000 1.009 17 R CA -0.508 55.223 56.100 -0.615 0.000 1.059 17 R CB 0.362 29.953 30.300 -1.182 0.000 1.112 17 R HN 0.452 nan 8.270 nan 0.000 0.517 18 Y N -1.066 119.174 120.300 -0.101 0.000 4.539 18 Y HA -0.319 4.231 4.550 -0.000 0.000 0.310 18 Y C 0.852 176.704 175.900 -0.079 0.000 1.063 18 Y CA 0.629 58.648 58.100 -0.136 0.000 1.767 18 Y CB -1.674 36.616 38.460 -0.283 0.000 0.963 18 Y HN 1.066 nan 8.280 nan 0.000 0.425 19 G N 0.036 108.868 108.800 0.054 0.000 2.746 19 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.685 19 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.685 19 G C 0.150 175.086 174.900 0.060 0.000 1.350 19 G CA -0.148 44.977 45.100 0.043 0.000 0.837 19 G HN 0.306 nan 8.290 nan 0.000 0.564 20 R N -0.071 120.456 120.500 0.044 0.000 2.096 20 R HA -0.055 4.285 4.340 -0.000 0.000 0.229 20 R C 2.775 179.104 176.300 0.048 0.000 1.134 20 R CA 2.123 58.251 56.100 0.047 0.000 0.917 20 R CB -0.908 29.411 30.300 0.031 0.000 0.832 20 R HN 0.464 nan 8.270 nan 0.000 0.430 21 V N 1.203 121.137 119.914 0.033 0.000 2.233 21 V HA -0.346 3.774 4.120 -0.000 0.000 0.252 21 V C 2.412 178.523 176.094 0.027 0.000 1.063 21 V CA 2.329 64.644 62.300 0.025 0.000 1.032 21 V CB -0.677 31.154 31.823 0.014 0.000 0.645 21 V HN 0.369 nan 8.190 nan 0.000 0.446 22 S N 0.090 115.804 115.700 0.024 0.000 2.359 22 S HA -0.263 4.207 4.470 -0.000 0.000 0.222 22 S C 1.997 176.633 174.600 0.060 0.000 1.038 22 S CA 2.252 60.456 58.200 0.006 0.000 1.051 22 S CB -0.440 62.739 63.200 -0.036 0.000 0.944 22 S HN 0.770 nan 8.310 nan 0.000 0.433 23 R N 1.423 122.002 120.500 0.131 0.000 2.148 23 R HA 0.106 4.446 4.340 -0.000 0.000 0.223 23 R C 2.312 178.706 176.300 0.157 0.000 1.088 23 R CA 1.038 57.293 56.100 0.258 0.000 0.985 23 R CB -0.392 30.160 30.300 0.419 0.000 0.880 23 R HN 0.292 nan 8.270 nan 0.000 0.451 24 R N 1.627 122.185 120.500 0.096 0.000 2.081 24 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 24 R C 1.939 178.265 176.300 0.043 0.000 1.131 24 R CA 1.501 57.637 56.100 0.060 0.000 0.960 24 R CB -0.060 30.266 30.300 0.043 0.000 0.856 24 R HN 0.246 nan 8.270 nan 0.000 0.436 25 R N -0.135 120.386 120.500 0.034 0.000 2.193 25 R HA 0.004 4.344 4.340 -0.000 0.000 0.213 25 R C 2.172 178.468 176.300 -0.006 0.000 1.055 25 R CA 0.825 56.929 56.100 0.006 0.000 0.995 25 R CB 0.113 30.408 30.300 -0.008 0.000 0.893 25 R HN 0.114 nan 8.270 nan 0.000 0.459 26 V N 0.822 120.758 119.914 0.036 0.000 2.379 26 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 26 V C 2.421 178.518 176.094 0.005 0.000 1.044 26 V CA 1.909 64.230 62.300 0.035 0.000 1.036 26 V CB -0.587 31.348 31.823 0.187 0.000 0.664 26 V HN 0.345 nan 8.190 nan 0.000 0.453 27 A N -0.106 122.728 122.820 0.023 0.000 1.851 27 A HA -0.273 4.047 4.320 -0.000 0.000 0.216 27 A C 2.158 179.745 177.584 0.006 0.000 1.195 27 A CA 2.100 54.141 52.037 0.006 0.000 0.622 27 A CB -0.635 18.375 19.000 0.016 0.000 0.831 27 A HN 0.591 nan 8.150 nan 0.000 0.444 28 E N -0.381 119.825 120.200 0.009 0.000 2.033 28 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 28 E C 1.963 178.568 176.600 0.009 0.000 1.011 28 E CA 1.621 58.027 56.400 0.010 0.000 0.815 28 E CB -0.382 29.323 29.700 0.009 0.000 0.755 28 E HN 0.690 nan 8.360 nan 0.000 0.451 29 I N 1.127 121.682 120.570 -0.024 0.000 2.099 29 I HA -0.300 3.870 4.170 -0.000 0.000 0.239 29 I C 2.321 178.442 176.117 0.008 0.000 1.066 29 I CA 1.452 62.722 61.300 -0.050 0.000 1.324 29 I CB -0.383 37.487 38.000 -0.217 0.000 1.037 29 I HN 0.130 nan 8.210 nan 0.000 0.401 30 E N 0.102 120.297 120.200 -0.008 0.000 2.204 30 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 30 E C 2.219 178.860 176.600 0.069 0.000 0.990 30 E CA 1.357 57.781 56.400 0.039 0.000 0.821 30 E CB -0.145 29.557 29.700 0.002 0.000 0.750 30 E HN 0.375 nan 8.360 nan 0.000 0.477 31 S N 1.007 116.736 115.700 0.049 0.000 2.348 31 S HA -0.235 4.235 4.470 -0.000 0.000 0.221 31 S C 2.042 176.694 174.600 0.087 0.000 1.033 31 S CA 1.466 59.697 58.200 0.052 0.000 1.010 31 S CB -0.090 63.129 63.200 0.032 0.000 0.891 31 S HN 0.294 nan 8.310 nan 0.000 0.442 32 E N 0.013 120.276 120.200 0.105 0.000 2.153 32 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 32 E C 2.093 178.863 176.600 0.283 0.000 0.988 32 E CA 1.099 57.592 56.400 0.154 0.000 0.811 32 E CB -0.226 29.556 29.700 0.136 0.000 0.746 32 E HN 0.663 nan 8.360 nan 0.000 0.466 33 M N 0.515 120.287 119.600 0.287 0.000 2.229 33 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 33 M C 0.606 177.195 176.300 0.482 0.000 1.063 33 M CA 1.305 56.867 55.300 0.435 0.000 1.114 33 M CB 0.216 33.032 32.600 0.361 0.000 1.387 33 M HN -0.029 nan 8.290 nan 0.000 0.420 34 N N 1.070 119.933 118.700 0.272 0.000 2.270 34 N HA 0.099 4.839 4.740 -0.000 0.000 0.198 34 N C -0.541 175.010 175.510 0.068 0.000 1.117 34 N CA 0.168 53.328 53.050 0.184 0.000 0.845 34 N CB 0.080 38.628 38.487 0.101 0.000 0.980 34 N HN 0.549 nan 8.380 nan 0.000 0.486 35 E N 0.630 120.814 120.200 -0.028 0.000 2.391 35 E HA 0.068 4.418 4.350 -0.000 0.000 0.255 35 E C -0.464 175.823 176.600 -0.522 0.000 1.187 35 E CA -0.244 56.002 56.400 -0.256 0.000 0.941 35 E CB 0.786 30.320 29.700 -0.277 0.000 1.010 35 E HN 0.053 nan 8.360 nan 0.000 0.458 36 D N 1.269 121.462 120.400 -0.344 0.000 2.390 36 D HA 0.096 4.736 4.640 -0.000 0.000 0.249 36 D C -0.465 175.598 176.300 -0.396 0.000 1.144 36 D CA 0.504 54.355 54.000 -0.248 0.000 0.880 36 D CB 0.480 41.215 40.800 -0.109 0.000 1.182 36 D HN 0.271 nan 8.370 nan 0.000 0.451 37 H N 0.158 119.259 119.070 0.053 0.000 2.538 37 H HA 0.431 4.987 4.556 0.000 0.000 0.353 37 H C -0.368 174.985 175.328 0.043 0.000 1.109 37 H CA -0.815 55.249 56.048 0.027 0.000 1.192 37 H CB 1.764 31.527 29.762 0.002 0.000 1.555 37 H HN 0.338 nan 8.280 nan 0.000 0.518 38 A N 2.365 125.261 122.820 0.127 0.000 2.395 38 A HA 0.138 4.458 4.320 -0.000 0.000 0.286 38 A C 0.843 178.470 177.584 0.072 0.000 1.193 38 A CA -0.374 51.704 52.037 0.069 0.000 0.852 38 A CB -0.648 18.366 19.000 0.023 0.000 1.118 38 A HN 0.845 nan 8.150 nan 0.000 0.524 39 C N 5.647 125.005 119.300 0.098 0.000 2.437 39 C HA 0.144 4.604 4.460 -0.000 0.000 0.399 39 C C -0.622 174.344 174.990 -0.039 0.000 1.478 39 C CA -0.817 58.262 59.018 0.100 0.000 1.538 39 C CB -0.280 27.552 27.740 0.154 0.000 2.506 39 C HN 0.786 nan 8.230 nan 0.000 0.603 40 P HA -0.070 nan 4.420 nan 0.000 0.217 40 P C 1.270 178.409 177.300 -0.269 0.000 1.150 40 P CA 1.404 64.352 63.100 -0.253 0.000 0.832 40 P CB 0.052 31.500 31.700 -0.420 0.000 0.787 41 N N -0.752 117.719 118.700 -0.380 0.000 2.022 41 N HA -0.127 4.613 4.740 -0.000 0.000 0.195 41 N C 1.515 176.914 175.510 -0.184 0.000 1.063 41 N CA 1.704 54.495 53.050 -0.431 0.000 0.851 41 N CB -0.982 37.148 38.487 -0.594 0.000 1.050 41 N HN 0.225 nan 8.380 nan 0.000 0.425 42 C N -3.295 115.962 119.300 -0.071 0.000 5.238 42 C HA 0.713 5.173 4.460 -0.000 0.000 0.153 42 C C 1.717 176.692 174.990 -0.025 0.000 2.227 42 C CA 0.567 59.582 59.018 -0.004 0.000 1.622 42 C CB -0.285 27.522 27.740 0.111 0.000 2.129 42 C HN 0.447 nan 8.230 nan 0.000 0.260 43 G N -0.362 108.432 108.800 -0.010 0.000 4.496 43 G HA2 0.243 4.203 3.960 -0.000 0.000 0.211 43 G HA3 0.243 4.203 3.960 -0.000 0.000 0.211 43 G C -0.602 174.280 174.900 -0.031 0.000 0.831 43 G CA -0.067 45.018 45.100 -0.025 0.000 0.815 43 G HN 0.583 nan 8.290 nan 0.000 0.528 44 E N 1.723 121.900 120.200 -0.039 0.000 2.316 44 E HA 0.336 4.686 4.350 -0.000 0.000 0.275 44 E C -0.285 176.308 176.600 -0.011 0.000 1.029 44 E CA -0.406 55.941 56.400 -0.087 0.000 0.871 44 E CB 0.658 30.216 29.700 -0.237 0.000 1.022 44 E HN 0.074 nan 8.360 nan 0.000 0.418 45 D N 4.723 125.110 120.400 -0.020 0.000 2.662 45 D HA 0.003 4.643 4.640 -0.000 0.000 0.228 45 D C 0.135 176.460 176.300 0.042 0.000 1.093 45 D CA 0.367 54.375 54.000 0.014 0.000 1.075 45 D CB 0.042 40.832 40.800 -0.018 0.000 1.122 45 D HN 0.250 nan 8.370 nan 0.000 0.475 46 R N 0.102 120.660 120.500 0.097 0.000 2.629 46 R HA 0.170 4.510 4.340 -0.000 0.000 0.408 46 R C -0.377 176.049 176.300 0.211 0.000 1.057 46 R CA -0.266 55.916 56.100 0.137 0.000 1.119 46 R CB 1.276 31.664 30.300 0.146 0.000 1.403 46 R HN -0.008 nan 8.270 nan 0.000 0.576 47 V N 2.011 122.084 119.914 0.265 0.000 2.432 47 V HA 0.211 4.331 4.120 -0.000 0.000 0.275 47 V C 0.031 176.374 176.094 0.415 0.000 1.043 47 V CA -0.135 62.384 62.300 0.364 0.000 0.925 47 V CB 1.515 33.605 31.823 0.444 0.000 0.985 47 V HN 0.121 nan 8.190 nan 0.000 0.466 48 D N 3.281 123.897 120.400 0.359 0.000 2.423 48 D HA 0.384 5.024 4.640 -0.000 0.000 0.235 48 D C -0.310 176.127 176.300 0.229 0.000 1.011 48 D CA -0.753 53.440 54.000 0.321 0.000 0.963 48 D CB 2.138 43.034 40.800 0.161 0.000 1.349 48 D HN 0.319 nan 8.370 nan 0.000 0.508 49 R N 0.894 121.377 120.500 -0.028 0.000 2.390 49 R HA 0.078 4.418 4.340 -0.000 0.000 0.291 49 R C 0.371 176.433 176.300 -0.397 0.000 1.070 49 R CA -0.163 55.553 56.100 -0.640 0.000 1.014 49 R CB 0.731 30.545 30.300 -0.809 0.000 1.007 49 R HN 0.323 nan 8.270 nan 0.000 0.466 50 Q N 1.558 121.078 119.800 -0.466 0.000 2.352 50 Q HA 0.254 4.594 4.340 -0.000 0.000 0.212 50 Q C 0.415 176.246 176.000 -0.282 0.000 0.888 50 Q CA 0.534 56.167 55.803 -0.285 0.000 0.934 50 Q CB 1.577 30.174 28.738 -0.236 0.000 1.093 50 Q HN 0.920 nan 8.270 nan 0.000 0.523 51 G N -0.459 108.105 108.800 -0.394 0.000 2.339 51 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.295 51 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.295 51 G C -1.125 173.541 174.900 -0.391 0.000 1.310 51 G CA -0.863 44.052 45.100 -0.309 0.000 0.870 51 G HN -0.171 nan 8.290 nan 0.000 0.559 52 T N 1.295 115.678 114.554 -0.286 0.000 2.542 52 T HA 0.345 4.695 4.350 -0.000 0.000 0.246 52 T C 1.758 176.272 174.700 -0.310 0.000 1.052 52 T CA 2.458 64.379 62.100 -0.297 0.000 1.251 52 T CB -0.322 68.425 68.868 -0.201 0.000 1.031 52 T HN 2.460 nan 8.240 nan 0.000 0.498 53 G N 3.611 112.196 108.800 -0.358 0.000 2.168 53 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.263 53 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.263 53 G C 0.157 174.881 174.900 -0.293 0.000 0.977 53 G CA -0.025 44.947 45.100 -0.213 0.000 0.659 53 G HN 0.749 nan 8.290 nan 0.000 0.533 54 I N -0.488 119.729 120.570 -0.589 0.000 2.406 54 I HA 0.600 4.770 4.170 -0.000 0.000 0.290 54 I C -0.222 175.353 176.117 -0.902 0.000 0.999 54 I CA -1.019 59.953 61.300 -0.548 0.000 1.124 54 I CB 1.041 38.825 38.000 -0.360 0.000 1.289 54 I HN 0.085 nan 8.210 nan 0.000 0.441 55 W N 4.703 125.641 121.300 -0.604 0.000 2.781 55 W HA 0.699 5.359 4.660 -0.000 0.000 0.345 55 W C -0.390 175.788 176.519 -0.568 0.000 1.085 55 W CA -0.551 56.399 57.345 -0.657 0.000 1.198 55 W CB 1.354 30.219 29.460 -0.992 0.000 1.423 55 W HN 0.326 nan 8.180 nan 0.000 0.532 56 Q N 1.282 121.097 119.800 0.024 0.000 2.353 56 Q HA 0.474 4.814 4.340 -0.000 0.000 0.275 56 Q C -1.546 174.609 176.000 0.259 0.000 1.029 56 Q CA -0.711 55.169 55.803 0.129 0.000 0.848 56 Q CB 2.339 31.098 28.738 0.035 0.000 1.390 56 Q HN 0.711 nan 8.270 nan 0.000 0.401 57 C N 2.784 122.279 119.300 0.326 0.000 2.394 57 C HA 0.386 4.846 4.460 -0.000 0.000 0.362 57 C C 1.715 176.843 174.990 0.230 0.000 1.268 57 C CA 0.346 59.551 59.018 0.311 0.000 1.828 57 C CB -0.299 27.657 27.740 0.361 0.000 2.442 57 C HN 0.928 nan 8.230 nan 0.000 0.549 58 S N 4.172 119.996 115.700 0.206 0.000 2.515 58 S HA -0.141 4.329 4.470 -0.000 0.000 0.231 58 S C 1.337 176.049 174.600 0.187 0.000 0.987 58 S CA 0.718 59.015 58.200 0.161 0.000 0.936 58 S CB -0.411 62.871 63.200 0.138 0.000 0.766 58 S HN 0.951 nan 8.310 nan 0.000 0.528 59 Y N 2.312 122.666 120.300 0.089 0.000 2.163 59 Y HA 0.052 4.602 4.550 -0.000 0.000 0.288 59 Y C 2.506 178.449 175.900 0.072 0.000 1.112 59 Y CA 0.997 59.139 58.100 0.070 0.000 1.104 59 Y CB -0.623 37.875 38.460 0.064 0.000 1.016 59 Y HN 0.520 nan 8.280 nan 0.000 0.497 60 C N -0.676 118.646 119.300 0.037 0.000 2.855 60 C HA 0.367 4.827 4.460 -0.000 0.000 0.279 60 C C 0.515 175.544 174.990 0.066 0.000 1.270 60 C CA -0.027 58.959 59.018 -0.054 0.000 1.702 60 C CB -0.598 27.152 27.740 0.017 0.000 1.949 60 C HN 0.642 nan 8.230 nan 0.000 0.618 61 D N -1.718 118.752 120.400 0.116 0.000 2.978 61 D HA -0.238 4.402 4.640 -0.000 0.000 0.205 61 D C -0.043 176.378 176.300 0.202 0.000 1.093 61 D CA 1.508 55.584 54.000 0.128 0.000 1.006 61 D CB -1.862 38.980 40.800 0.071 0.000 1.116 61 D HN 0.737 nan 8.370 nan 0.000 0.419 62 Y N 2.016 122.391 120.300 0.125 0.000 2.802 62 Y HA 0.082 4.632 4.550 0.000 0.000 0.333 62 Y C 0.683 176.749 175.900 0.277 0.000 1.244 62 Y CA 0.517 58.722 58.100 0.174 0.000 1.558 62 Y CB 0.329 38.886 38.460 0.162 0.000 1.233 62 Y HN -0.131 nan 8.280 nan 0.000 0.547 63 K N 7.845 128.140 120.400 -0.176 0.000 2.307 63 K HA 0.470 4.790 4.320 -0.000 0.000 0.263 63 K C -1.474 174.955 176.600 -0.284 0.000 0.973 63 K CA -0.567 55.623 56.287 -0.162 0.000 0.846 63 K CB 0.630 33.072 32.500 -0.097 0.000 1.100 63 K HN 0.597 nan 8.250 nan 0.000 0.438 64 F N -0.626 119.123 119.950 -0.335 0.000 2.692 64 F HA 0.523 5.050 4.527 -0.000 0.000 0.320 64 F C -0.552 175.244 175.800 -0.007 0.000 1.123 64 F CA -1.131 56.717 58.000 -0.253 0.000 0.961 64 F CB 1.031 39.823 39.000 -0.345 0.000 1.383 64 F HN 0.328 nan 8.300 nan 0.000 0.483 65 T N -0.806 113.832 114.554 0.141 0.000 2.875 65 T HA 0.835 5.185 4.350 -0.000 0.000 0.284 65 T C -0.212 174.631 174.700 0.239 0.000 0.995 65 T CA 0.061 62.225 62.100 0.106 0.000 1.060 65 T CB 1.108 70.025 68.868 0.081 0.000 0.967 65 T HN 1.388 nan 8.240 nan 0.000 0.476 66 G N 0.829 109.773 108.800 0.240 0.000 2.753 66 G HA2 0.702 4.662 3.960 -0.000 0.000 0.303 66 G HA3 0.702 4.662 3.960 -0.000 0.000 0.303 66 G C 0.073 175.101 174.900 0.212 0.000 1.242 66 G CA -0.476 44.739 45.100 0.192 0.000 0.810 66 G HN 0.966 nan 8.290 nan 0.000 0.515 67 G N -0.680 108.210 108.800 0.150 0.000 2.716 67 G HA2 0.375 4.335 3.960 -0.000 0.000 0.251 67 G HA3 0.375 4.335 3.960 -0.000 0.000 0.251 67 G C 1.126 176.121 174.900 0.158 0.000 1.224 67 G CA 0.771 45.945 45.100 0.123 0.000 0.891 67 G HN 0.658 nan 8.290 nan 0.000 0.561 68 S N -0.934 114.704 115.700 -0.103 0.000 2.406 68 S HA -0.026 4.444 4.470 -0.000 0.000 0.228 68 S C 1.257 175.513 174.600 -0.573 0.000 1.020 68 S CA 1.218 59.125 58.200 -0.488 0.000 0.965 68 S CB -0.207 62.450 63.200 -0.905 0.000 0.798 68 S HN 0.616 nan 8.310 nan 0.000 0.488 69 Y N 0.271 120.723 120.300 0.252 0.000 2.499 69 Y HA 0.427 4.977 4.550 -0.000 0.000 0.253 69 Y C 0.178 176.336 175.900 0.431 0.000 1.105 69 Y CA -0.570 57.712 58.100 0.303 0.000 1.240 69 Y CB 0.533 39.087 38.460 0.157 0.000 1.289 69 Y HN -0.087 nan 8.280 nan 0.000 0.534 70 K N 1.449 122.073 120.400 0.373 0.000 2.375 70 K HA 0.307 4.627 4.320 -0.000 0.000 0.249 70 K C -2.371 173.877 176.600 -0.587 0.000 0.942 70 K CA -2.034 54.170 56.287 -0.139 0.000 0.806 70 K CB 2.346 34.804 32.500 -0.069 0.000 1.227 70 K HN -0.328 nan 8.250 nan 0.000 0.430 71 P HA -0.047 nan 4.420 nan 0.000 0.231 71 P C -0.664 176.355 177.300 -0.468 0.000 1.168 71 P CA 0.876 63.049 63.100 -1.545 0.000 0.779 71 P CB 0.617 31.400 31.700 -1.529 0.000 0.844 72 E N -0.223 119.784 120.200 -0.321 0.000 2.272 72 E HA 0.363 4.713 4.350 -0.000 0.000 0.269 72 E C -0.356 176.201 176.600 -0.071 0.000 0.877 72 E CA -0.537 55.788 56.400 -0.125 0.000 0.755 72 E CB 2.254 31.896 29.700 -0.097 0.000 1.192 72 E HN -0.056 nan 8.360 nan 0.000 0.422 73 T N -0.828 113.713 114.554 -0.023 0.000 2.912 73 T HA 0.371 4.721 4.350 -0.000 0.000 0.288 73 T C -2.238 172.465 174.700 0.005 0.000 1.030 73 T CA -2.255 59.846 62.100 0.003 0.000 1.020 73 T CB 1.863 70.743 68.868 0.020 0.000 1.056 73 T HN 0.006 nan 8.240 nan 0.000 0.480 74 P HA -0.024 nan 4.420 nan 0.000 0.216 74 P C 1.736 179.042 177.300 0.011 0.000 1.150 74 P CA 1.434 64.541 63.100 0.011 0.000 0.843 74 P CB -0.294 31.416 31.700 0.016 0.000 0.787 75 G N -0.506 108.303 108.800 0.014 0.000 2.404 75 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.215 75 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.215 75 G C 1.805 176.712 174.900 0.012 0.000 1.174 75 G CA 0.847 45.956 45.100 0.014 0.000 0.780 75 G HN 0.357 nan 8.290 nan 0.000 0.537 76 G N 0.609 109.416 108.800 0.013 0.000 2.422 76 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 76 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 76 G C 1.796 176.699 174.900 0.006 0.000 1.146 76 G CA 1.003 46.111 45.100 0.013 0.000 0.769 76 G HN 0.469 nan 8.290 nan 0.000 0.547 77 K N -0.172 120.229 120.400 0.001 0.000 2.211 77 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 77 K C 2.572 179.171 176.600 -0.001 0.000 1.050 77 K CA 1.274 57.558 56.287 -0.004 0.000 0.945 77 K CB -0.103 32.393 32.500 -0.006 0.000 0.732 77 K HN 0.182 nan 8.250 nan 0.000 0.451 78 T N 0.910 115.465 114.554 0.003 0.000 2.951 78 T HA -0.052 4.298 4.350 -0.000 0.000 0.268 78 T C 1.957 176.659 174.700 0.004 0.000 1.073 78 T CA 0.670 62.772 62.100 0.003 0.000 1.134 78 T CB 0.004 68.875 68.868 0.005 0.000 0.884 78 T HN -0.064 nan 8.240 nan 0.000 0.479 79 V N 1.934 121.851 119.914 0.005 0.000 2.255 79 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 79 V C 2.553 178.649 176.094 0.003 0.000 1.051 79 V CA 1.688 63.992 62.300 0.006 0.000 1.018 79 V CB -0.633 31.197 31.823 0.010 0.000 0.641 79 V HN 0.411 nan 8.190 nan 0.000 0.445 80 R N -0.133 120.368 120.500 0.001 0.000 2.136 80 R HA -0.235 4.105 4.340 -0.000 0.000 0.242 80 R C 2.415 178.713 176.300 -0.003 0.000 1.131 80 R CA 2.063 58.161 56.100 -0.003 0.000 0.937 80 R CB -0.562 29.733 30.300 -0.008 0.000 0.863 80 R HN 0.526 nan 8.270 nan 0.000 0.435 81 R N 1.090 121.588 120.500 -0.003 0.000 2.325 81 R HA -0.123 4.217 4.340 -0.000 0.000 0.208 81 R C 1.521 177.820 176.300 -0.001 0.000 1.043 81 R CA 1.466 57.565 56.100 -0.003 0.000 0.829 81 R CB -1.033 29.265 30.300 -0.002 0.000 0.763 81 R HN 0.312 nan 8.270 nan 0.000 0.446 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