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 2p6z_1_B DATA FIRST_RESID 5 DATA SEQUENCE DREWEKFKTK HITSQSVADF NcNRTMNDPA YTPDGQcKPI NTFIHSTTGP DATA SEQUENCE VKEIcRRATG RVNKSSTQQF TLTTcKNPIR cKYSQSNTTN FIcITcRDNY DATA SEQUENCE PVHFVKTGKc 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.272 176.300 -0.047 0.000 2.045 5 D CA 0.000 nan 54.000 nan 0.000 0.868 5 D CB 0.000 nan 40.800 nan 0.000 0.688 6 R N -0.411 120.069 120.500 -0.033 0.000 2.066 6 R HA 0.173 4.525 4.340 0.020 0.000 0.224 6 R C 2.007 178.340 176.300 0.055 0.000 1.122 6 R CA 2.330 58.434 56.100 0.008 0.000 0.974 6 R CB -1.282 29.019 30.300 0.002 0.000 0.871 6 R HN 0.710 nan 8.270 nan 0.000 0.435 7 E N -0.531 119.716 120.200 0.079 0.000 2.110 7 E HA -0.175 4.187 4.350 0.020 0.000 0.193 7 E C 1.960 178.725 176.600 0.276 0.000 0.988 7 E CA 1.066 57.559 56.400 0.155 0.000 0.804 7 E CB -0.208 29.578 29.700 0.143 0.000 0.745 7 E HN 0.771 nan 8.360 nan 0.000 0.458 8 W N 1.986 123.304 121.300 0.030 0.000 2.358 8 W HA -0.197 4.474 4.660 0.018 0.000 0.303 8 W C 1.601 178.216 176.519 0.161 0.000 1.208 8 W CA 0.792 58.198 57.345 0.101 0.000 1.274 8 W CB 0.171 29.669 29.460 0.064 0.000 1.138 8 W HN -0.016 nan 8.180 nan 0.000 0.515 9 E N 0.774 120.951 120.200 -0.038 0.000 2.085 9 E HA -0.263 4.099 4.350 0.020 0.000 0.194 9 E C 1.942 178.488 176.600 -0.090 0.000 0.994 9 E CA 1.444 57.741 56.400 -0.172 0.000 0.801 9 E CB -0.643 29.007 29.700 -0.083 0.000 0.743 9 E HN 0.374 nan 8.360 nan 0.000 0.453 10 K N -0.052 120.361 120.400 0.023 0.000 2.026 10 K HA -0.154 4.178 4.320 0.020 0.000 0.208 10 K C 2.209 178.859 176.600 0.084 0.000 1.048 10 K CA 1.040 57.355 56.287 0.047 0.000 0.929 10 K CB -0.302 32.252 32.500 0.090 0.000 0.713 10 K HN 0.042 nan 8.250 nan 0.000 0.439 11 F N 2.065 122.041 119.950 0.043 0.000 2.069 11 F HA -0.251 4.287 4.527 0.019 0.000 0.298 11 F C 1.951 177.737 175.800 -0.024 0.000 1.113 11 F CA 1.804 59.869 58.000 0.108 0.000 1.214 11 F CB 0.017 39.179 39.000 0.269 0.000 0.978 11 F HN -0.034 nan 8.300 nan 0.000 0.474 12 K N -0.469 119.926 120.400 -0.008 0.000 2.032 12 K HA -0.179 4.153 4.320 0.020 0.000 0.209 12 K C 1.979 178.517 176.600 -0.103 0.000 1.048 12 K CA 2.123 58.301 56.287 -0.181 0.000 0.927 12 K CB -0.905 31.326 32.500 -0.448 0.000 0.712 12 K HN 0.271 nan 8.250 nan 0.000 0.441 13 T N 1.361 115.869 114.554 -0.077 0.000 2.684 13 T HA -0.184 4.178 4.350 0.020 0.000 0.267 13 T C 1.895 176.619 174.700 0.040 0.000 1.036 13 T CA 1.528 63.637 62.100 0.015 0.000 1.148 13 T CB -0.060 68.771 68.868 -0.062 0.000 0.863 13 T HN 0.266 nan 8.240 nan 0.000 0.436 14 K N -0.761 119.548 120.400 -0.152 0.000 2.186 14 K HA -0.027 4.305 4.320 0.020 0.000 0.202 14 K C 1.594 177.716 176.600 -0.798 0.000 1.052 14 K CA 0.867 56.919 56.287 -0.392 0.000 0.965 14 K CB 0.194 32.413 32.500 -0.468 0.000 0.746 14 K HN 0.411 nan 8.250 nan 0.000 0.457 15 H N -1.413 117.338 119.070 -0.533 0.000 3.360 15 H HA 0.262 4.829 4.556 0.018 0.000 0.262 15 H C -0.322 174.727 175.328 -0.466 0.000 1.149 15 H CA -0.050 55.530 56.048 -0.779 0.000 1.181 15 H CB 1.041 30.052 29.762 -1.251 0.000 1.564 15 H HN -0.000 nan 8.280 nan 0.000 0.565 16 I N 1.507 121.986 120.570 -0.150 0.000 2.389 16 I HA 0.160 4.342 4.170 0.020 0.000 0.288 16 I C 0.137 176.226 176.117 -0.046 0.000 0.999 16 I CA -0.395 60.866 61.300 -0.064 0.000 1.129 16 I CB 2.357 40.367 38.000 0.016 0.000 1.288 16 I HN -0.136 nan 8.210 nan 0.000 0.444 17 T N 2.669 117.138 114.554 -0.141 0.000 2.823 17 T HA 0.218 4.580 4.350 0.020 0.000 0.279 17 T C 0.941 175.579 174.700 -0.104 0.000 0.998 17 T CA -0.489 61.504 62.100 -0.179 0.000 0.994 17 T CB 1.274 69.904 68.868 -0.397 0.000 0.960 17 T HN 0.726 nan 8.240 nan 0.000 0.448 18 S N 3.463 119.138 115.700 -0.041 0.000 2.558 18 S HA 0.176 4.658 4.470 0.020 0.000 0.217 18 S C 0.619 175.242 174.600 0.037 0.000 0.975 18 S CA -0.200 58.008 58.200 0.013 0.000 0.912 18 S CB -0.141 63.072 63.200 0.022 0.000 0.776 18 S HN 0.775 nan 8.310 nan 0.000 0.526 19 Q N 2.272 122.096 119.800 0.041 0.000 2.260 19 Q HA 0.436 4.789 4.340 0.020 0.000 0.242 19 Q C 0.234 176.363 176.000 0.214 0.000 0.932 19 Q CA -0.430 55.435 55.803 0.104 0.000 0.891 19 Q CB 1.309 30.122 28.738 0.124 0.000 1.222 19 Q HN 0.552 nan 8.270 nan 0.000 0.453 20 S N -0.129 115.665 115.700 0.157 0.000 2.600 20 S HA 0.056 4.538 4.470 0.020 0.000 0.265 20 S C 1.187 175.848 174.600 0.103 0.000 1.325 20 S CA -0.728 57.541 58.200 0.115 0.000 1.002 20 S CB 0.691 63.915 63.200 0.040 0.000 0.921 20 S HN 0.463 nan 8.310 nan 0.000 0.554 21 V N 1.933 121.749 119.914 -0.163 0.000 2.332 21 V HA -0.204 3.929 4.120 0.020 0.000 0.248 21 V C 2.943 179.027 176.094 -0.017 0.000 1.055 21 V CA 2.518 64.663 62.300 -0.259 0.000 1.038 21 V CB -1.741 29.885 31.823 -0.329 0.000 0.651 21 V HN 1.012 nan 8.190 nan 0.000 0.450 22 A N -0.578 122.236 122.820 -0.010 0.000 1.929 22 A HA -0.200 4.132 4.320 0.020 0.000 0.216 22 A C 1.961 179.563 177.584 0.030 0.000 1.176 22 A CA 1.901 53.944 52.037 0.009 0.000 0.628 22 A CB -0.498 18.499 19.000 -0.005 0.000 0.816 22 A HN 0.536 nan 8.150 nan 0.000 0.444 23 D N -1.530 118.898 120.400 0.046 0.000 2.194 23 D HA 0.067 4.719 4.640 0.020 0.000 0.204 23 D C 0.444 176.757 176.300 0.022 0.000 0.964 23 D CA 0.133 54.148 54.000 0.026 0.000 0.846 23 D CB -0.237 40.576 40.800 0.021 0.000 0.962 23 D HN 0.355 nan 8.370 nan 0.000 0.490 24 F N 1.746 121.665 119.950 -0.052 0.000 2.607 24 F HA 0.048 4.586 4.527 0.019 0.000 0.374 24 F C 0.576 176.292 175.800 -0.140 0.000 1.104 24 F CA 0.239 58.168 58.000 -0.118 0.000 1.296 24 F CB 0.326 39.294 39.000 -0.053 0.000 1.085 24 F HN -0.236 nan 8.300 nan 0.000 0.584 25 N N 5.656 123.808 118.700 -0.914 0.000 2.540 25 N HA 0.143 4.895 4.740 0.020 0.000 0.275 25 N C 0.221 175.258 175.510 -0.788 0.000 1.053 25 N CA -0.524 52.177 53.050 -0.583 0.000 0.876 25 N CB 1.128 39.395 38.487 -0.366 0.000 1.284 25 N HN 0.790 nan 8.380 nan 0.000 0.518 26 c N 2.635 120.974 118.600 -0.435 0.000 2.401 26 c HA -0.101 4.481 4.570 0.020 0.000 0.276 26 c C 2.249 176.171 174.090 -0.280 0.000 1.233 26 c CA 0.572 56.700 56.329 -0.336 0.000 1.753 26 c CB -0.879 41.569 42.510 -0.104 0.000 2.029 26 c HN 0.714 nan 8.230 nan 0.000 0.478 27 N N 0.272 118.911 118.700 -0.102 0.000 2.244 27 N HA -0.099 4.653 4.740 0.020 0.000 0.183 27 N C 1.818 177.292 175.510 -0.061 0.000 1.016 27 N CA 0.972 54.039 53.050 0.029 0.000 0.866 27 N CB -0.454 38.060 38.487 0.045 0.000 0.980 27 N HN 0.577 nan 8.380 nan 0.000 0.430 28 R N 0.117 120.508 120.500 -0.182 0.000 2.055 28 R HA 0.054 4.407 4.340 0.020 0.000 0.226 28 R C 1.831 178.004 176.300 -0.212 0.000 1.135 28 R CA 1.544 57.532 56.100 -0.187 0.000 0.959 28 R CB -0.276 29.883 30.300 -0.235 0.000 0.854 28 R HN 0.092 nan 8.270 nan 0.000 0.431 29 T N 1.025 115.338 114.554 -0.401 0.000 2.737 29 T HA -0.078 4.284 4.350 0.020 0.000 0.265 29 T C 1.675 176.295 174.700 -0.134 0.000 1.038 29 T CA 1.119 62.989 62.100 -0.383 0.000 1.144 29 T CB -0.042 68.321 68.868 -0.841 0.000 0.866 29 T HN 0.125 nan 8.240 nan 0.000 0.434 30 M N 1.863 121.364 119.600 -0.166 0.000 2.446 30 M HA 0.029 4.521 4.480 0.020 0.000 0.263 30 M C 1.004 177.330 176.300 0.044 0.000 1.066 30 M CA 1.010 56.270 55.300 -0.067 0.000 1.087 30 M CB -0.864 31.498 32.600 -0.396 0.000 1.406 30 M HN 0.220 nan 8.290 nan 0.000 0.459 31 N N -0.102 118.619 118.700 0.035 0.000 2.187 31 N HA 0.027 4.779 4.740 0.020 0.000 0.212 31 N C -0.274 175.257 175.510 0.035 0.000 1.152 31 N CA 0.072 53.156 53.050 0.057 0.000 0.872 31 N CB 0.850 39.377 38.487 0.066 0.000 1.025 31 N HN 0.202 nan 8.380 nan 0.000 0.514 32 D N 1.360 121.785 120.400 0.042 0.000 2.317 32 D HA 0.233 4.885 4.640 0.020 0.000 0.234 32 D C -1.729 174.598 176.300 0.046 0.000 1.112 32 D CA -2.113 51.920 54.000 0.056 0.000 0.840 32 D CB 2.132 43.009 40.800 0.128 0.000 1.078 32 D HN -0.092 nan 8.370 nan 0.000 0.486 33 P HA -0.129 nan 4.420 nan 0.000 0.218 33 P C 0.916 178.165 177.300 -0.086 0.000 1.146 33 P CA 1.132 64.215 63.100 -0.027 0.000 0.813 33 P CB 0.235 31.915 31.700 -0.032 0.000 0.778 34 A N -2.099 120.628 122.820 -0.154 0.000 2.070 34 A HA -0.155 4.177 4.320 0.020 0.000 0.220 34 A C 1.192 178.408 177.584 -0.614 0.000 1.159 34 A CA 1.341 53.139 52.037 -0.399 0.000 0.656 34 A CB -1.342 17.340 19.000 -0.530 0.000 0.800 34 A HN 0.264 nan 8.150 nan 0.000 0.453 35 Y N -0.660 119.618 120.300 -0.035 0.000 2.641 35 Y HA 0.199 4.760 4.550 0.019 0.000 0.248 35 Y C 0.624 176.507 175.900 -0.027 0.000 1.170 35 Y CA 0.317 58.404 58.100 -0.022 0.000 1.201 35 Y CB 0.637 39.100 38.460 0.004 0.000 1.232 35 Y HN 0.248 nan 8.280 nan 0.000 0.537 36 T N -2.600 111.980 114.554 0.044 0.000 3.504 36 T HA 0.226 4.588 4.350 0.020 0.000 0.286 36 T C -2.311 172.379 174.700 -0.018 0.000 1.530 36 T CA -1.900 60.208 62.100 0.012 0.000 1.652 36 T CB 1.006 69.897 68.868 0.037 0.000 0.895 36 T HN -0.115 nan 8.240 nan 0.000 0.674 37 P HA 0.084 nan 4.420 nan 0.000 0.230 37 P C 0.260 177.556 177.300 -0.008 0.000 1.158 37 P CA 0.649 63.733 63.100 -0.027 0.000 0.769 37 P CB 0.266 31.949 31.700 -0.028 0.000 0.807 38 D N -0.335 120.061 120.400 -0.006 0.000 2.349 38 D HA 0.279 4.931 4.640 0.020 0.000 0.214 38 D C 1.126 177.434 176.300 0.014 0.000 1.063 38 D CA 0.578 54.585 54.000 0.011 0.000 0.847 38 D CB 0.658 41.470 40.800 0.020 0.000 0.933 38 D HN 0.167 nan 8.370 nan 0.000 0.513 39 G N 0.727 109.533 108.800 0.010 0.000 2.484 39 G HA2 -0.071 3.902 3.960 0.020 0.000 0.685 39 G HA3 -0.071 3.902 3.960 0.020 0.000 0.685 39 G C -0.991 173.927 174.900 0.030 0.000 1.294 39 G CA -1.015 44.097 45.100 0.019 0.000 0.879 39 G HN -0.035 nan 8.290 nan 0.000 0.646 40 Q N -1.216 118.607 119.800 0.038 0.000 2.256 40 Q HA 0.620 4.972 4.340 0.020 0.000 0.232 40 Q C 1.328 177.382 176.000 0.090 0.000 0.965 40 Q CA 0.667 56.506 55.803 0.059 0.000 0.908 40 Q CB 1.311 30.079 28.738 0.050 0.000 1.209 40 Q HN 2.040 nan 8.270 nan 0.000 0.489 41 c N 1.218 119.908 118.600 0.150 0.000 4.365 41 c HA -0.149 4.433 4.570 0.020 0.000 0.299 41 c C -0.228 173.985 174.090 0.205 0.000 1.409 41 c CA 0.102 56.562 56.329 0.219 0.000 2.007 41 c CB -1.471 41.104 42.510 0.109 0.000 1.264 41 c HN 0.558 nan 8.230 nan 0.000 0.777 42 K N 0.617 121.140 120.400 0.205 0.000 2.319 42 K HA 0.179 4.511 4.320 0.020 0.000 0.265 42 K C -0.924 175.811 176.600 0.225 0.000 1.000 42 K CA -0.639 55.740 56.287 0.153 0.000 0.943 42 K CB 0.300 32.852 32.500 0.087 0.000 0.950 42 K HN 0.179 nan 8.250 nan 0.000 0.485 43 P HA -0.064 nan 4.420 nan 0.000 0.217 43 P C 0.101 177.516 177.300 0.191 0.000 1.148 43 P CA 1.249 64.431 63.100 0.137 0.000 0.828 43 P CB 0.292 32.042 31.700 0.085 0.000 0.783 44 I N -3.180 117.486 120.570 0.160 0.000 2.828 44 I HA 0.437 4.619 4.170 0.020 0.000 0.295 44 I C -1.909 174.218 176.117 0.016 0.000 1.459 44 I CA -0.816 60.554 61.300 0.116 0.000 1.015 44 I CB 2.264 40.318 38.000 0.090 0.000 1.345 44 I HN -0.311 nan 8.210 nan 0.000 0.449 45 N N 2.266 120.927 118.700 -0.065 0.000 2.555 45 N HA 0.517 5.269 4.740 0.020 0.000 0.265 45 N C -1.894 173.395 175.510 -0.368 0.000 1.135 45 N CA -0.347 52.535 53.050 -0.281 0.000 0.925 45 N CB 2.359 40.561 38.487 -0.475 0.000 1.662 45 N HN 0.472 nan 8.380 nan 0.000 0.489 46 T N 2.364 116.580 114.554 -0.564 0.000 2.779 46 T HA 0.505 4.867 4.350 0.020 0.000 0.280 46 T C -0.964 173.260 174.700 -0.793 0.000 0.987 46 T CA -0.132 61.640 62.100 -0.547 0.000 0.966 46 T CB 0.058 68.567 68.868 -0.598 0.000 0.933 46 T HN 0.240 nan 8.240 nan 0.000 0.442 47 F N 2.334 122.028 119.950 -0.428 0.000 2.436 47 F HA 0.555 5.097 4.527 0.024 0.000 0.340 47 F C 0.358 175.881 175.800 -0.461 0.000 1.113 47 F CA -1.180 56.499 58.000 -0.534 0.000 1.022 47 F CB 0.989 39.489 39.000 -0.834 0.000 1.128 47 F HN 0.363 nan 8.300 nan 0.000 0.466 48 I N 3.773 124.206 120.570 -0.229 0.000 2.315 48 I HA 0.169 4.351 4.170 0.020 0.000 0.291 48 I C -0.084 175.944 176.117 -0.148 0.000 1.006 48 I CA -0.490 60.738 61.300 -0.120 0.000 1.265 48 I CB 0.620 38.544 38.000 -0.126 0.000 1.387 48 I HN 0.495 nan 8.210 nan 0.000 0.475 49 H N 5.266 124.335 119.070 -0.002 0.000 3.014 49 H HA 0.355 4.923 4.556 0.020 0.000 0.266 49 H C -0.286 175.106 175.328 0.107 0.000 1.455 49 H CA -0.057 55.997 56.048 0.009 0.000 1.402 49 H CB 0.808 30.559 29.762 -0.018 0.000 1.626 49 H HN 0.537 nan 8.280 nan 0.000 0.520 50 S N 1.754 117.557 115.700 0.173 0.000 2.570 50 S HA 0.249 4.731 4.470 0.020 0.000 0.270 50 S C -0.194 174.508 174.600 0.170 0.000 1.149 50 S CA -0.815 57.523 58.200 0.231 0.000 0.837 50 S CB 1.285 64.700 63.200 0.357 0.000 1.124 50 S HN 0.568 nan 8.310 nan 0.000 0.465 51 T N 0.923 115.584 114.554 0.178 0.000 2.856 51 T HA 0.227 4.589 4.350 0.020 0.000 0.306 51 T C 1.798 176.624 174.700 0.211 0.000 1.062 51 T CA 0.326 62.523 62.100 0.162 0.000 1.083 51 T CB 0.365 69.319 68.868 0.143 0.000 0.984 51 T HN 0.869 nan 8.240 nan 0.000 0.542 52 T N -1.091 113.597 114.554 0.225 0.000 2.904 52 T HA 0.062 4.424 4.350 0.020 0.000 0.267 52 T C 2.291 177.210 174.700 0.364 0.000 1.059 52 T CA 0.849 63.160 62.100 0.352 0.000 1.137 52 T CB -1.113 67.985 68.868 0.384 0.000 0.879 52 T HN 0.779 nan 8.240 nan 0.000 0.467 53 G N 2.974 111.923 108.800 0.249 0.000 2.514 53 G HA2 -0.126 3.846 3.960 0.020 0.000 0.217 53 G HA3 -0.126 3.846 3.960 0.020 0.000 0.217 53 G C -0.449 174.539 174.900 0.147 0.000 1.198 53 G CA 0.885 46.084 45.100 0.166 0.000 0.780 53 G HN 0.455 nan 8.290 nan 0.000 0.565 54 P HA -0.057 nan 4.420 nan 0.000 0.217 54 P C 2.049 179.550 177.300 0.335 0.000 1.148 54 P CA 0.891 64.146 63.100 0.257 0.000 0.828 54 P CB -0.072 31.822 31.700 0.322 0.000 0.783 55 V N 0.031 120.111 119.914 0.277 0.000 2.323 55 V HA -0.207 3.925 4.120 0.020 0.000 0.244 55 V C 2.461 178.562 176.094 0.013 0.000 1.041 55 V CA 1.661 64.039 62.300 0.130 0.000 1.025 55 V CB -1.001 30.926 31.823 0.173 0.000 0.656 55 V HN 0.097 nan 8.190 nan 0.000 0.451 56 K N -0.047 120.321 120.400 -0.055 0.000 2.113 56 K HA -0.226 4.106 4.320 0.020 0.000 0.208 56 K C 2.027 178.472 176.600 -0.259 0.000 1.047 56 K CA 1.557 57.612 56.287 -0.387 0.000 0.928 56 K CB -0.067 32.154 32.500 -0.465 0.000 0.716 56 K HN 0.381 nan 8.250 nan 0.000 0.446 57 E N 0.563 120.705 120.200 -0.097 0.000 2.409 57 E HA -0.122 4.240 4.350 0.020 0.000 0.198 57 E C 1.778 178.356 176.600 -0.038 0.000 1.024 57 E CA 0.523 56.883 56.400 -0.067 0.000 0.861 57 E CB -0.111 29.584 29.700 -0.009 0.000 0.788 57 E HN 0.464 nan 8.360 nan 0.000 0.521 58 I N 0.122 120.688 120.570 -0.008 0.000 2.248 58 I HA -0.305 3.877 4.170 0.020 0.000 0.248 58 I C 1.691 177.767 176.117 -0.068 0.000 1.107 58 I CA 0.924 62.226 61.300 0.003 0.000 1.373 58 I CB -0.222 37.793 38.000 0.025 0.000 1.055 58 I HN 0.080 nan 8.210 nan 0.000 0.418 59 c N 0.323 118.839 118.600 -0.141 0.000 2.625 59 c HA 0.106 4.688 4.570 0.020 0.000 0.285 59 c C 2.560 176.553 174.090 -0.161 0.000 1.279 59 c CA -0.527 55.702 56.329 -0.167 0.000 1.698 59 c CB -1.633 40.729 42.510 -0.247 0.000 1.821 59 c HN 0.426 nan 8.230 nan 0.000 0.600 60 R N 1.742 122.163 120.500 -0.131 0.000 2.113 60 R HA -0.160 4.192 4.340 0.020 0.000 0.244 60 R C 1.670 177.910 176.300 -0.099 0.000 1.142 60 R CA 1.599 57.628 56.100 -0.118 0.000 0.953 60 R CB -0.026 30.227 30.300 -0.078 0.000 0.860 60 R HN 0.516 nan 8.270 nan 0.000 0.438 61 R N -0.732 119.721 120.500 -0.079 0.000 2.468 61 R HA 0.280 4.633 4.340 0.020 0.000 0.280 61 R C -0.320 175.942 176.300 -0.063 0.000 0.963 61 R CA -0.059 56.002 56.100 -0.064 0.000 1.083 61 R CB 1.264 31.535 30.300 -0.048 0.000 1.200 61 R HN 0.090 nan 8.270 nan 0.000 0.541 62 A N 1.587 124.360 122.820 -0.078 0.000 2.401 62 A HA 0.361 4.693 4.320 0.020 0.000 0.259 62 A C 0.333 177.879 177.584 -0.062 0.000 1.103 62 A CA -0.007 51.988 52.037 -0.069 0.000 0.789 62 A CB 0.409 19.360 19.000 -0.081 0.000 1.035 62 A HN 0.217 nan 8.150 nan 0.000 0.491 63 T N -0.231 114.296 114.554 -0.045 0.000 2.893 63 T HA 0.731 5.093 4.350 0.020 0.000 0.293 63 T C 0.488 175.173 174.700 -0.025 0.000 1.027 63 T CA 0.146 62.226 62.100 -0.034 0.000 0.988 63 T CB 1.165 70.016 68.868 -0.029 0.000 1.043 63 T HN 2.561 nan 8.240 nan 0.000 0.461 64 G N 1.798 110.589 108.800 -0.016 0.000 2.575 64 G HA2 -0.219 3.754 3.960 0.020 0.000 0.267 64 G HA3 -0.219 3.754 3.960 0.020 0.000 0.267 64 G C -0.380 174.513 174.900 -0.011 0.000 1.264 64 G CA -0.091 45.003 45.100 -0.010 0.000 0.935 64 G HN 1.005 nan 8.290 nan 0.000 0.568 65 R N -0.396 120.098 120.500 -0.010 0.000 2.265 65 R HA 0.598 4.950 4.340 0.020 0.000 0.328 65 R C -1.116 175.175 176.300 -0.016 0.000 0.969 65 R CA -0.166 55.928 56.100 -0.009 0.000 0.832 65 R CB 1.074 31.371 30.300 -0.005 0.000 1.139 65 R HN 1.200 nan 8.270 nan 0.000 0.457 66 V N 4.880 124.782 119.914 -0.020 0.000 2.924 66 V HA 0.287 4.419 4.120 0.020 0.000 0.300 66 V C -1.509 174.568 176.094 -0.028 0.000 1.227 66 V CA -1.048 61.237 62.300 -0.025 0.000 0.954 66 V CB 2.449 34.254 31.823 -0.030 0.000 1.055 66 V HN 0.797 nan 8.190 nan 0.000 0.429 67 N N 5.039 123.723 118.700 -0.027 0.000 2.497 67 N HA 0.390 5.142 4.740 0.020 0.000 0.268 67 N C -0.712 174.772 175.510 -0.043 0.000 1.171 67 N CA 0.009 53.040 53.050 -0.032 0.000 0.948 67 N CB 0.630 39.099 38.487 -0.030 0.000 1.069 67 N HN 0.520 nan 8.380 nan 0.000 0.460 68 K N 0.850 121.220 120.400 -0.051 0.000 2.378 68 K HA 0.382 4.714 4.320 0.020 0.000 0.252 68 K C -0.577 175.998 176.600 -0.042 0.000 0.931 68 K CA -0.613 55.645 56.287 -0.048 0.000 0.794 68 K CB 1.959 34.429 32.500 -0.050 0.000 1.181 68 K HN 0.358 nan 8.250 nan 0.000 0.425 69 S N 1.036 116.715 115.700 -0.036 0.000 2.565 69 S HA 0.158 4.640 4.470 0.020 0.000 0.274 69 S C 0.309 174.934 174.600 0.040 0.000 1.309 69 S CA -0.544 57.645 58.200 -0.018 0.000 1.043 69 S CB 0.748 63.903 63.200 -0.075 0.000 0.939 69 S HN 0.610 nan 8.310 nan 0.000 0.504 70 S N 2.335 118.121 115.700 0.144 0.000 2.564 70 S HA 0.122 4.604 4.470 0.020 0.000 0.278 70 S C 1.033 175.766 174.600 0.223 0.000 1.333 70 S CA -0.501 57.852 58.200 0.256 0.000 1.048 70 S CB 0.674 64.186 63.200 0.520 0.000 0.900 70 S HN 0.637 nan 8.310 nan 0.000 0.505 71 T N 1.541 116.195 114.554 0.167 0.000 2.937 71 T HA -0.015 4.347 4.350 0.020 0.000 0.260 71 T C 0.966 175.805 174.700 0.232 0.000 1.051 71 T CA 1.033 63.213 62.100 0.133 0.000 1.141 71 T CB -0.256 68.648 68.868 0.061 0.000 0.879 71 T HN 0.878 nan 8.240 nan 0.000 0.459 72 Q N 1.381 121.247 119.800 0.110 0.000 2.227 72 Q HA 0.321 4.673 4.340 0.020 0.000 0.245 72 Q C -0.898 175.003 176.000 -0.165 0.000 0.926 72 Q CA -0.656 55.097 55.803 -0.084 0.000 0.895 72 Q CB 0.911 29.472 28.738 -0.295 0.000 1.230 72 Q HN 0.322 nan 8.270 nan 0.000 0.450 73 Q N 1.276 120.868 119.800 -0.347 0.000 2.259 73 Q HA 0.411 4.764 4.340 0.020 0.000 0.246 73 Q C -1.192 174.553 176.000 -0.424 0.000 0.920 73 Q CA -0.164 55.395 55.803 -0.407 0.000 0.895 73 Q CB 0.980 29.401 28.738 -0.529 0.000 1.220 73 Q HN 0.488 nan 8.270 nan 0.000 0.439 74 F N -0.392 119.535 119.950 -0.038 0.000 2.538 74 F HA 0.316 4.856 4.527 0.021 0.000 0.325 74 F C 0.316 176.124 175.800 0.014 0.000 1.066 74 F CA -0.853 57.162 58.000 0.025 0.000 0.946 74 F CB 1.960 41.014 39.000 0.091 0.000 1.199 74 F HN 0.290 nan 8.300 nan 0.000 0.473 75 T N 4.099 118.791 114.554 0.229 0.000 2.794 75 T HA 0.550 4.912 4.350 0.020 0.000 0.296 75 T C -0.421 174.415 174.700 0.226 0.000 0.949 75 T CA -0.203 61.976 62.100 0.131 0.000 1.101 75 T CB 0.027 68.917 68.868 0.036 0.000 0.905 75 T HN 0.264 nan 8.240 nan 0.000 0.516 76 L N 2.940 124.260 121.223 0.162 0.000 2.410 76 L HA 0.488 4.840 4.340 0.020 0.000 0.270 76 L C 0.109 177.054 176.870 0.124 0.000 0.983 76 L CA -0.892 54.046 54.840 0.164 0.000 0.822 76 L CB 2.283 44.413 42.059 0.118 0.000 1.285 76 L HN 0.522 nan 8.230 nan 0.000 0.409 77 T N 0.711 115.330 114.554 0.109 0.000 2.794 77 T HA 0.417 4.780 4.350 0.020 0.000 0.280 77 T C -0.149 174.584 174.700 0.056 0.000 0.987 77 T CA -0.349 61.788 62.100 0.060 0.000 0.993 77 T CB 1.474 70.332 68.868 -0.016 0.000 0.939 77 T HN 0.457 nan 8.240 nan 0.000 0.449 78 T N 2.821 117.421 114.554 0.077 0.000 2.758 78 T HA 0.362 4.724 4.350 0.020 0.000 0.285 78 T C -0.130 174.645 174.700 0.124 0.000 0.981 78 T CA -0.484 61.664 62.100 0.079 0.000 0.965 78 T CB 0.166 69.075 68.868 0.069 0.000 0.927 78 T HN 0.646 nan 8.240 nan 0.000 0.448 79 c N 5.272 123.952 118.600 0.133 0.000 2.255 79 c HA 0.723 5.305 4.570 0.020 0.000 0.326 79 c C 0.402 174.607 174.090 0.192 0.000 1.258 79 c CA -0.950 55.442 56.329 0.104 0.000 1.676 79 c CB -1.050 41.396 42.510 -0.107 0.000 2.314 79 c HN 1.011 nan 8.230 nan 0.000 0.509 80 K N 1.439 122.049 120.400 0.350 0.000 2.548 80 K HA 0.526 4.858 4.320 0.020 0.000 0.282 80 K C -0.674 176.080 176.600 0.257 0.000 1.006 80 K CA -0.740 55.735 56.287 0.312 0.000 0.892 80 K CB 0.598 33.197 32.500 0.165 0.000 1.499 80 K HN 0.329 nan 8.250 nan 0.000 0.433 81 N N 0.133 118.911 118.700 0.130 0.000 2.727 81 N HA -0.092 4.661 4.740 0.020 0.000 0.251 81 N C -2.515 172.938 175.510 -0.093 0.000 1.040 81 N CA 0.702 53.767 53.050 0.025 0.000 0.712 81 N CB -1.497 37.013 38.487 0.038 0.000 0.912 81 N HN 0.645 nan 8.380 nan 0.000 0.545 82 P HA 0.178 nan 4.420 nan 0.000 0.271 82 P C 0.141 177.277 177.300 -0.274 0.000 1.218 82 P CA -0.057 62.706 63.100 -0.560 0.000 0.780 82 P CB 0.937 32.084 31.700 -0.923 0.000 0.901 83 I N 3.968 124.401 120.570 -0.228 0.000 2.354 83 I HA 0.249 4.431 4.170 0.020 0.000 0.286 83 I C 1.089 177.127 176.117 -0.132 0.000 1.007 83 I CA -0.643 60.577 61.300 -0.133 0.000 1.167 83 I CB 0.474 38.425 38.000 -0.082 0.000 1.320 83 I HN 0.565 nan 8.210 nan 0.000 0.458 84 R N 3.548 123.982 120.500 -0.110 0.000 3.333 84 R HA -0.199 4.153 4.340 0.020 0.000 0.256 84 R C 0.382 176.620 176.300 -0.103 0.000 1.010 84 R CA 0.550 56.600 56.100 -0.083 0.000 0.680 84 R CB -1.718 28.550 30.300 -0.053 0.000 1.102 84 R HN 0.914 nan 8.270 nan 0.000 0.440 85 c N -2.847 115.642 118.600 -0.185 0.000 4.358 85 c HA -0.189 4.393 4.570 0.020 0.000 0.287 85 c C 0.384 174.367 174.090 -0.178 0.000 1.414 85 c CA 1.247 57.455 56.329 -0.202 0.000 1.949 85 c CB -2.191 40.316 42.510 -0.005 0.000 1.274 85 c HN 0.508 nan 8.230 nan 0.000 0.793 86 K N -0.948 119.310 120.400 -0.237 0.000 2.274 86 K HA 0.667 5.000 4.320 0.020 0.000 0.262 86 K C -0.763 175.726 176.600 -0.184 0.000 0.961 86 K CA -0.299 55.934 56.287 -0.090 0.000 0.833 86 K CB 1.650 34.126 32.500 -0.040 0.000 1.102 86 K HN 0.354 nan 8.250 nan 0.000 0.436 87 Y N 0.053 120.359 120.300 0.010 0.000 2.457 87 Y HA 0.424 4.984 4.550 0.017 0.000 0.333 87 Y C 1.040 176.958 175.900 0.029 0.000 1.119 87 Y CA -0.623 57.493 58.100 0.027 0.000 1.143 87 Y CB 2.023 40.510 38.460 0.045 0.000 1.230 87 Y HN 0.619 nan 8.280 nan 0.000 0.469 88 S N 2.276 118.098 115.700 0.203 0.000 2.481 88 S HA 0.150 4.632 4.470 0.020 0.000 0.276 88 S C -0.625 174.082 174.600 0.179 0.000 1.247 88 S CA -0.549 57.740 58.200 0.148 0.000 1.053 88 S CB 0.106 63.370 63.200 0.106 0.000 0.925 88 S HN 0.682 nan 8.310 nan 0.000 0.491 89 Q N 3.577 123.459 119.800 0.136 0.000 2.331 89 Q HA 0.597 4.949 4.340 0.020 0.000 0.267 89 Q C -1.058 175.000 176.000 0.097 0.000 1.006 89 Q CA -0.575 55.307 55.803 0.131 0.000 0.818 89 Q CB 1.258 30.072 28.738 0.126 0.000 1.276 89 Q HN 0.804 nan 8.270 nan 0.000 0.450 90 S N 2.313 118.068 115.700 0.092 0.000 2.588 90 S HA 0.691 5.173 4.470 0.020 0.000 0.275 90 S C -1.186 173.447 174.600 0.055 0.000 1.130 90 S CA -1.030 57.208 58.200 0.064 0.000 0.855 90 S CB 1.237 64.472 63.200 0.058 0.000 1.116 90 S HN 0.848 nan 8.310 nan 0.000 0.472 91 N N -0.583 118.135 118.700 0.029 0.000 2.240 91 N HA 0.817 5.570 4.740 0.020 0.000 0.302 91 N C -0.812 174.702 175.510 0.007 0.000 1.106 91 N CA -0.722 52.335 53.050 0.012 0.000 0.778 91 N CB 2.299 40.764 38.487 -0.036 0.000 1.431 91 N HN 0.882 nan 8.380 nan 0.000 0.479 92 T N -2.547 112.016 114.554 0.014 0.000 2.841 92 T HA 0.577 4.939 4.350 0.020 0.000 0.296 92 T C -0.917 173.788 174.700 0.008 0.000 1.166 92 T CA -0.775 61.332 62.100 0.011 0.000 1.007 92 T CB 1.359 70.245 68.868 0.030 0.000 1.253 92 T HN 0.439 nan 8.240 nan 0.000 0.511 93 T N 2.549 117.094 114.554 -0.015 0.000 2.797 93 T HA 0.774 5.136 4.350 0.020 0.000 0.279 93 T C -0.676 173.980 174.700 -0.073 0.000 0.991 93 T CA -0.596 61.482 62.100 -0.037 0.000 0.979 93 T CB 0.969 69.792 68.868 -0.076 0.000 0.943 93 T HN 0.755 nan 8.240 nan 0.000 0.444 94 N N 0.730 119.389 118.700 -0.068 0.000 2.961 94 N HA 0.431 5.183 4.740 0.020 0.000 0.245 94 N C -1.326 174.122 175.510 -0.103 0.000 1.404 94 N CA -1.003 51.967 53.050 -0.134 0.000 0.880 94 N CB 0.881 39.389 38.487 0.036 0.000 1.461 94 N HN 0.353 nan 8.380 nan 0.000 0.510 95 F N 0.972 120.994 119.950 0.121 0.000 2.480 95 F HA 0.376 4.915 4.527 0.018 0.000 0.319 95 F C 1.226 177.129 175.800 0.171 0.000 1.230 95 F CA -0.216 57.876 58.000 0.153 0.000 1.285 95 F CB 0.290 39.339 39.000 0.081 0.000 1.208 95 F HN 0.299 nan 8.300 nan 0.000 0.579 96 I N -1.043 119.752 120.570 0.373 0.000 2.934 96 I HA 0.613 4.795 4.170 0.020 0.000 0.306 96 I C -1.497 174.626 176.117 0.010 0.000 1.110 96 I CA -0.873 60.514 61.300 0.146 0.000 1.019 96 I CB 1.946 40.039 38.000 0.157 0.000 1.227 96 I HN 0.583 nan 8.210 nan 0.000 0.434 97 c N 6.725 125.199 118.600 -0.209 0.000 2.319 97 c HA 0.832 5.414 4.570 0.020 0.000 0.323 97 c C -0.083 173.812 174.090 -0.326 0.000 1.277 97 c CA -0.453 55.754 56.329 -0.204 0.000 1.517 97 c CB -0.445 41.960 42.510 -0.174 0.000 2.206 97 c HN 0.766 nan 8.230 nan 0.000 0.486 98 I N 3.033 123.498 120.570 -0.176 0.000 2.892 98 I HA 0.633 4.815 4.170 0.020 0.000 0.306 98 I C -0.203 175.881 176.117 -0.055 0.000 1.078 98 I CA -0.323 60.901 61.300 -0.127 0.000 1.032 98 I CB 2.212 40.154 38.000 -0.097 0.000 1.229 98 I HN 0.399 nan 8.210 nan 0.000 0.435 99 T N 3.095 117.662 114.554 0.022 0.000 2.743 99 T HA 0.355 4.717 4.350 0.020 0.000 0.293 99 T C -0.315 174.375 174.700 -0.017 0.000 0.945 99 T CA -0.191 61.928 62.100 0.032 0.000 1.030 99 T CB 0.307 69.239 68.868 0.106 0.000 0.912 99 T HN 0.577 nan 8.240 nan 0.000 0.483 100 c N 3.407 121.980 118.600 -0.044 0.000 2.365 100 c HA 0.652 5.235 4.570 0.020 0.000 0.351 100 c C 0.771 174.846 174.090 -0.026 0.000 1.240 100 c CA -0.882 55.405 56.329 -0.069 0.000 2.062 100 c CB 0.335 42.788 42.510 -0.094 0.000 2.387 100 c HN 0.830 nan 8.230 nan 0.000 0.537 101 R N 2.512 123.011 120.500 -0.001 0.000 2.310 101 R HA 0.342 4.694 4.340 0.020 0.000 0.316 101 R C 0.339 176.663 176.300 0.040 0.000 1.004 101 R CA 0.233 56.350 56.100 0.028 0.000 0.900 101 R CB -0.189 30.145 30.300 0.057 0.000 1.152 101 R HN 0.933 nan 8.270 nan 0.000 0.513 102 D N 1.777 122.177 120.400 0.001 0.000 3.574 102 D HA -0.347 4.305 4.640 0.020 0.000 0.153 102 D C 0.382 176.617 176.300 -0.108 0.000 0.965 102 D CA 1.942 55.926 54.000 -0.027 0.000 1.047 102 D CB -0.451 40.361 40.800 0.020 0.000 0.492 102 D HN 0.742 nan 8.370 nan 0.000 0.492 103 N N 0.828 119.405 118.700 -0.205 0.000 2.521 103 N HA -0.104 4.649 4.740 0.020 0.000 0.188 103 N C -0.064 175.014 175.510 -0.719 0.000 1.146 103 N CA 0.641 53.419 53.050 -0.454 0.000 0.893 103 N CB -0.226 37.936 38.487 -0.541 0.000 0.975 103 N HN 0.433 nan 8.380 nan 0.000 0.451 104 Y N 0.565 120.675 120.300 -0.318 0.000 2.341 104 Y HA 0.441 5.002 4.550 0.019 0.000 0.338 104 Y C -2.246 173.421 175.900 -0.388 0.000 0.965 104 Y CA -2.694 55.122 58.100 -0.473 0.000 1.108 104 Y CB 1.941 40.221 38.460 -0.300 0.000 1.180 104 Y HN -0.138 nan 8.280 nan 0.000 0.458 105 P HA -0.038 nan 4.420 nan 0.000 0.267 105 P C 0.417 177.606 177.300 -0.185 0.000 1.209 105 P CA 0.352 63.177 63.100 -0.457 0.000 0.763 105 P CB 0.764 31.915 31.700 -0.915 0.000 0.816 106 V N 0.345 120.242 119.914 -0.029 0.000 3.502 106 V HA 0.394 4.526 4.120 0.020 0.000 0.288 106 V C 0.001 176.337 176.094 0.403 0.000 1.461 106 V CA 0.346 62.771 62.300 0.208 0.000 1.029 106 V CB -0.619 31.299 31.823 0.159 0.000 0.843 106 V HN 0.503 nan 8.190 nan 0.000 0.438 107 H N -0.281 118.955 119.070 0.276 0.000 3.086 107 H HA 0.512 5.078 4.556 0.016 0.000 0.353 107 H C -1.842 173.719 175.328 0.388 0.000 1.134 107 H CA -0.737 55.525 56.048 0.356 0.000 1.248 107 H CB 1.830 31.695 29.762 0.172 0.000 1.878 107 H HN 0.179 nan 8.280 nan 0.000 0.527 108 F N 6.255 125.965 119.950 -0.400 0.000 2.413 108 F HA 0.287 4.824 4.527 0.016 0.000 0.359 108 F C -0.019 175.489 175.800 -0.486 0.000 1.122 108 F CA -0.114 57.607 58.000 -0.465 0.000 1.160 108 F CB 0.473 38.745 39.000 -1.214 0.000 1.146 108 F HN 0.429 nan 8.300 nan 0.000 0.514 109 V N 5.000 124.588 119.914 -0.542 0.000 2.300 109 V HA 0.030 4.162 4.120 0.020 0.000 0.241 109 V C 0.000 175.923 176.094 -0.286 0.000 1.034 109 V CA 1.389 63.559 62.300 -0.217 0.000 1.021 109 V CB -0.568 31.191 31.823 -0.108 0.000 0.662 109 V HN 0.792 nan 8.190 nan 0.000 0.458 110 K N -1.836 118.190 120.400 -0.625 0.000 2.685 110 K HA 0.318 4.651 4.320 0.020 0.000 0.290 110 K C -0.760 175.642 176.600 -0.330 0.000 1.018 110 K CA -0.542 55.575 56.287 -0.282 0.000 0.860 110 K CB 1.298 33.753 32.500 -0.076 0.000 1.498 110 K HN -0.108 nan 8.250 nan 0.000 0.390 111 T N -0.066 114.531 114.554 0.071 0.000 2.860 111 T HA 0.534 4.896 4.350 0.020 0.000 0.299 111 T C 0.507 175.262 174.700 0.093 0.000 1.045 111 T CA 1.590 63.781 62.100 0.152 0.000 1.071 111 T CB -0.071 68.924 68.868 0.213 0.000 0.985 111 T HN 1.291 nan 8.240 nan 0.000 0.537 112 G N 3.134 112.030 108.800 0.160 0.000 2.756 112 G HA2 -0.101 3.871 3.960 0.020 0.000 0.678 112 G HA3 -0.101 3.871 3.960 0.020 0.000 0.678 112 G C -0.842 174.139 174.900 0.135 0.000 1.349 112 G CA -0.771 44.446 45.100 0.195 0.000 0.847 112 G HN 0.819 nan 8.290 nan 0.000 0.548 113 K N -0.619 119.826 120.400 0.075 0.000 2.380 113 K HA 0.305 4.638 4.320 0.020 0.000 0.267 113 K C 1.334 177.907 176.600 -0.046 0.000 0.990 113 K CA -0.050 56.202 56.287 -0.058 0.000 0.946 113 K CB 0.333 32.715 32.500 -0.198 0.000 0.937 113 K HN 0.698 nan 8.250 nan 0.000 0.491 114 c N 0.000 118.563 118.600 -0.061 0.000 2.653 114 c HA 0.000 4.582 4.570 0.020 0.000 0.325 114 c CA 0.000 56.295 56.329 -0.056 0.000 1.963 114 c CB 0.000 42.476 42.510 -0.057 0.000 2.134 114 c HN 0.000 nan 8.230 nan 0.000 0.568