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 1bj1_1_V DATA FIRST_RESID 14 DATA SEQUENCE VVKFMDVYQR SYcHPIETLV DIFQEYPDEI EYIFKPSCVP LMRcGGCcND DATA SEQUENCE EGLEcVPTEE SNITMQIMRI KPHQGQHIGE MSFLQHNKcE cRPK 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.113 176.094 0.031 0.000 1.182 14 V CA 0.000 62.317 62.300 0.028 0.000 1.235 14 V CB 0.000 31.841 31.823 0.030 0.000 1.184 15 V N 4.966 124.900 119.914 0.035 0.000 2.488 15 V HA 0.367 4.489 4.120 0.003 0.000 0.277 15 V C 0.608 176.734 176.094 0.053 0.000 1.046 15 V CA -0.778 61.542 62.300 0.034 0.000 0.986 15 V CB 1.210 33.049 31.823 0.026 0.000 0.989 15 V HN 0.713 nan 8.190 nan 0.000 0.475 16 K N 3.070 123.500 120.400 0.051 0.000 2.355 16 K HA 0.077 4.399 4.320 0.003 0.000 0.270 16 K C 0.803 177.466 176.600 0.105 0.000 1.003 16 K CA -0.158 56.178 56.287 0.081 0.000 0.957 16 K CB 0.336 32.873 32.500 0.061 0.000 0.939 16 K HN 0.624 nan 8.250 nan 0.000 0.482 17 F N 2.927 122.893 119.950 0.027 0.000 2.087 17 F HA -0.293 4.235 4.527 0.002 0.000 0.299 17 F C 2.201 178.042 175.800 0.068 0.000 1.100 17 F CA 1.957 59.984 58.000 0.044 0.000 1.226 17 F CB -0.136 38.879 39.000 0.025 0.000 0.983 17 F HN 0.630 nan 8.300 nan 0.000 0.479 18 M N 0.006 119.528 119.600 -0.129 0.000 2.108 18 M HA -0.229 4.253 4.480 0.003 0.000 0.261 18 M C 1.628 177.835 176.300 -0.155 0.000 1.066 18 M CA 2.257 57.434 55.300 -0.205 0.000 1.107 18 M CB -0.437 32.136 32.600 -0.044 0.000 1.356 18 M HN 0.089 nan 8.290 nan 0.000 0.406 19 D N -0.272 120.077 120.400 -0.085 0.000 2.117 19 D HA -0.122 4.520 4.640 0.003 0.000 0.198 19 D C 2.063 178.316 176.300 -0.079 0.000 0.982 19 D CA 1.429 55.393 54.000 -0.059 0.000 0.828 19 D CB -0.455 40.332 40.800 -0.023 0.000 0.967 19 D HN 0.293 nan 8.370 nan 0.000 0.464 20 V N 0.594 120.455 119.914 -0.089 0.000 2.307 20 V HA -0.260 3.862 4.120 0.003 0.000 0.245 20 V C 2.239 178.240 176.094 -0.156 0.000 1.045 20 V CA 1.310 63.558 62.300 -0.087 0.000 1.024 20 V CB -0.753 31.049 31.823 -0.035 0.000 0.651 20 V HN 0.131 nan 8.190 nan 0.000 0.449 21 Y N 1.081 121.163 120.300 -0.364 0.000 2.128 21 Y HA -0.291 4.260 4.550 0.003 0.000 0.284 21 Y C 2.754 178.522 175.900 -0.221 0.000 1.154 21 Y CA 2.141 60.020 58.100 -0.369 0.000 1.149 21 Y CB -0.268 37.783 38.460 -0.682 0.000 0.976 21 Y HN 0.275 nan 8.280 nan 0.000 0.505 22 Q N -0.435 119.319 119.800 -0.077 0.000 2.124 22 Q HA -0.187 4.155 4.340 0.003 0.000 0.202 22 Q C 2.212 178.110 176.000 -0.170 0.000 0.977 22 Q CA 1.467 57.222 55.803 -0.080 0.000 0.850 22 Q CB -0.179 28.533 28.738 -0.043 0.000 0.901 22 Q HN 0.469 nan 8.270 nan 0.000 0.429 23 R N 0.125 120.527 120.500 -0.164 0.000 2.189 23 R HA -0.031 4.311 4.340 0.003 0.000 0.218 23 R C 1.865 178.027 176.300 -0.229 0.000 1.074 23 R CA 1.365 57.361 56.100 -0.173 0.000 0.991 23 R CB 0.122 30.375 30.300 -0.079 0.000 0.883 23 R HN 0.227 nan 8.270 nan 0.000 0.457 24 S N -1.515 114.047 115.700 -0.229 0.000 2.559 24 S HA 0.055 4.527 4.470 0.003 0.000 0.226 24 S C 0.089 174.572 174.600 -0.195 0.000 1.000 24 S CA -0.638 57.459 58.200 -0.172 0.000 0.948 24 S CB -0.067 63.059 63.200 -0.123 0.000 0.870 24 S HN 0.198 nan 8.310 nan 0.000 0.497 25 Y N 2.508 122.551 120.300 -0.428 0.000 2.359 25 Y HA 0.341 4.893 4.550 0.003 0.000 0.330 25 Y C 0.801 176.590 175.900 -0.185 0.000 1.143 25 Y CA -1.683 56.214 58.100 -0.338 0.000 1.318 25 Y CB 0.481 38.734 38.460 -0.345 0.000 1.234 25 Y HN 0.348 nan 8.280 nan 0.000 0.522 26 c N 9.774 127.966 118.600 -0.680 0.000 1.279 26 c HA -0.024 4.548 4.570 0.003 0.000 0.485 26 c C -0.293 173.745 174.090 -0.087 0.000 1.403 26 c CA 0.992 57.073 56.329 -0.413 0.000 1.738 26 c CB -2.780 39.340 42.510 -0.650 0.000 3.179 26 c HN 0.985 nan 8.230 nan 0.000 0.591 27 H N 3.170 122.148 119.070 -0.153 0.000 2.932 27 H HA 0.583 5.141 4.556 0.003 0.000 0.307 27 H C -3.504 171.801 175.328 -0.040 0.000 1.391 27 H CA -2.364 53.642 56.048 -0.071 0.000 1.130 27 H CB 0.483 30.224 29.762 -0.035 0.000 1.836 27 H HN 0.219 nan 8.280 nan 0.000 0.522 28 P HA 0.347 nan 4.420 nan 0.000 0.286 28 P C -0.336 176.749 177.300 -0.358 0.000 1.321 28 P CA -0.170 62.815 63.100 -0.190 0.000 0.790 28 P CB 0.473 32.139 31.700 -0.057 0.000 0.897 29 I N 1.402 121.744 120.570 -0.380 0.000 2.530 29 I HA 0.339 4.511 4.170 0.003 0.000 0.297 29 I C 0.141 176.151 176.117 -0.179 0.000 1.011 29 I CA -1.308 59.794 61.300 -0.330 0.000 1.107 29 I CB 1.802 39.579 38.000 -0.371 0.000 1.285 29 I HN 0.200 nan 8.210 nan 0.000 0.436 30 E N 4.802 124.925 120.200 -0.129 0.000 2.415 30 E HA 0.116 4.468 4.350 0.003 0.000 0.260 30 E C -1.237 175.302 176.600 -0.101 0.000 1.016 30 E CA 0.226 56.563 56.400 -0.104 0.000 0.924 30 E CB 0.572 30.225 29.700 -0.079 0.000 0.961 30 E HN 0.586 nan 8.360 nan 0.000 0.459 31 T N 5.423 119.910 114.554 -0.112 0.000 2.848 31 T HA 0.316 4.668 4.350 0.003 0.000 0.285 31 T C -0.284 174.348 174.700 -0.113 0.000 0.995 31 T CA -0.664 61.374 62.100 -0.105 0.000 0.970 31 T CB 0.696 69.495 68.868 -0.115 0.000 0.976 31 T HN 0.410 nan 8.240 nan 0.000 0.441 32 L N 3.548 124.714 121.223 -0.094 0.000 2.295 32 L HA 0.427 4.768 4.340 0.003 0.000 0.288 32 L C -0.167 176.641 176.870 -0.103 0.000 1.079 32 L CA -0.656 54.123 54.840 -0.101 0.000 0.830 32 L CB 0.460 42.474 42.059 -0.074 0.000 1.200 32 L HN 0.350 nan 8.230 nan 0.000 0.438 33 V N 1.875 121.705 119.914 -0.140 0.000 2.539 33 V HA 0.163 4.285 4.120 0.003 0.000 0.292 33 V C -0.055 175.973 176.094 -0.110 0.000 1.045 33 V CA -0.715 61.509 62.300 -0.127 0.000 0.945 33 V CB 1.981 33.708 31.823 -0.161 0.000 0.993 33 V HN 0.633 nan 8.190 nan 0.000 0.464 34 D N 2.379 122.749 120.400 -0.050 0.000 2.312 34 D HA 0.270 4.912 4.640 0.003 0.000 0.252 34 D C 1.030 177.348 176.300 0.030 0.000 1.150 34 D CA -0.078 53.924 54.000 0.002 0.000 0.870 34 D CB 0.899 41.728 40.800 0.047 0.000 1.153 34 D HN 0.429 nan 8.370 nan 0.000 0.457 35 I N 2.927 123.516 120.570 0.032 0.000 2.208 35 I HA -0.214 3.958 4.170 0.003 0.000 0.245 35 I C 1.769 177.999 176.117 0.190 0.000 1.097 35 I CA 0.709 62.049 61.300 0.066 0.000 1.363 35 I CB -0.293 37.572 38.000 -0.226 0.000 1.051 35 I HN 0.497 nan 8.210 nan 0.000 0.413 36 F N 1.983 121.978 119.950 0.076 0.000 2.407 36 F HA -0.192 4.337 4.527 0.003 0.000 0.299 36 F C 2.558 178.434 175.800 0.126 0.000 1.097 36 F CA 1.435 59.543 58.000 0.179 0.000 1.422 36 F CB -0.431 38.719 39.000 0.249 0.000 1.067 36 F HN 0.220 nan 8.300 nan 0.000 0.539 37 Q N -0.711 119.082 119.800 -0.011 0.000 2.187 37 Q HA -0.111 4.231 4.340 0.003 0.000 0.199 37 Q C 1.564 177.481 176.000 -0.137 0.000 0.957 37 Q CA 1.288 57.013 55.803 -0.130 0.000 0.857 37 Q CB -0.491 28.212 28.738 -0.058 0.000 0.929 37 Q HN 0.229 nan 8.270 nan 0.000 0.453 38 E N 0.253 120.411 120.200 -0.069 0.000 2.152 38 E HA -0.058 4.294 4.350 0.003 0.000 0.192 38 E C -0.207 176.156 176.600 -0.395 0.000 0.983 38 E CA 0.819 57.109 56.400 -0.182 0.000 0.818 38 E CB 0.251 29.926 29.700 -0.042 0.000 0.758 38 E HN 0.471 nan 8.360 nan 0.000 0.467 39 Y N 0.577 120.854 120.300 -0.040 0.000 2.748 39 Y HA 0.204 4.755 4.550 0.003 0.000 0.359 39 Y C -1.722 174.157 175.900 -0.036 0.000 1.030 39 Y CA -1.924 56.174 58.100 -0.004 0.000 1.169 39 Y CB 1.497 39.988 38.460 0.052 0.000 1.127 39 Y HN -0.035 nan 8.280 nan 0.000 0.644 40 P HA -0.080 nan 4.420 nan 0.000 0.239 40 P C 0.150 177.432 177.300 -0.030 0.000 1.184 40 P CA 1.166 63.989 63.100 -0.463 0.000 0.760 40 P CB 0.570 32.067 31.700 -0.338 0.000 0.884 41 D N -0.076 120.448 120.400 0.207 0.000 2.369 41 D HA 0.019 4.661 4.640 0.003 0.000 0.211 41 D C 0.509 177.052 176.300 0.404 0.000 1.077 41 D CA 0.335 54.499 54.000 0.273 0.000 0.842 41 D CB 0.306 41.216 40.800 0.183 0.000 0.947 41 D HN 0.197 nan 8.370 nan 0.000 0.509 42 E N 0.981 121.563 120.200 0.635 0.000 2.364 42 E HA 0.097 4.449 4.350 0.003 0.000 0.270 42 E C 1.387 178.258 176.600 0.452 0.000 1.398 42 E CA -0.209 56.549 56.400 0.597 0.000 1.721 42 E CB 0.147 30.290 29.700 0.739 0.000 1.525 42 E HN 0.345 nan 8.360 nan 0.000 0.446 43 I N 0.976 121.769 120.570 0.372 0.000 2.361 43 I HA -0.260 3.912 4.170 0.003 0.000 0.251 43 I C 2.179 178.217 176.117 -0.131 0.000 1.133 43 I CA 1.216 62.562 61.300 0.076 0.000 1.413 43 I CB -0.272 37.846 38.000 0.197 0.000 1.073 43 I HN 0.083 nan 8.210 nan 0.000 0.424 44 E N 0.135 120.286 120.200 -0.082 0.000 2.479 44 E HA -0.003 4.349 4.350 0.003 0.000 0.193 44 E C -0.142 176.190 176.600 -0.447 0.000 1.049 44 E CA -0.002 56.251 56.400 -0.244 0.000 0.870 44 E CB -0.370 29.181 29.700 -0.247 0.000 0.944 44 E HN 0.423 nan 8.360 nan 0.000 0.492 45 Y N 0.283 120.377 120.300 -0.343 0.000 2.453 45 Y HA 0.504 5.056 4.550 0.003 0.000 0.326 45 Y C 0.486 175.956 175.900 -0.717 0.000 1.186 45 Y CA -0.897 56.871 58.100 -0.552 0.000 1.200 45 Y CB 1.438 39.429 38.460 -0.782 0.000 1.247 45 Y HN -0.178 nan 8.280 nan 0.000 0.482 46 I N 2.662 122.948 120.570 -0.474 0.000 2.406 46 I HA 0.305 4.477 4.170 0.003 0.000 0.290 46 I C -1.305 174.575 176.117 -0.396 0.000 0.999 46 I CA -0.546 60.540 61.300 -0.358 0.000 1.124 46 I CB 1.076 38.965 38.000 -0.185 0.000 1.289 46 I HN 0.342 nan 8.210 nan 0.000 0.441 47 F N 5.360 125.338 119.950 0.047 0.000 2.450 47 F HA 0.538 5.067 4.527 0.003 0.000 0.332 47 F C 0.138 175.960 175.800 0.037 0.000 1.093 47 F CA -0.811 57.220 58.000 0.053 0.000 1.003 47 F CB 1.317 40.358 39.000 0.069 0.000 1.151 47 F HN 0.142 nan 8.300 nan 0.000 0.474 48 K N 3.865 124.395 120.400 0.218 0.000 2.604 48 K HA 0.369 4.691 4.320 0.003 0.000 0.247 48 K C -2.897 173.769 176.600 0.111 0.000 0.956 48 K CA -1.789 54.572 56.287 0.124 0.000 0.896 48 K CB 1.917 34.464 32.500 0.078 0.000 1.131 48 K HN 0.279 nan 8.250 nan 0.000 0.440 49 P HA 0.096 nan 4.420 nan 0.000 0.276 49 P C 0.584 177.945 177.300 0.103 0.000 1.252 49 P CA -0.317 62.822 63.100 0.066 0.000 0.802 49 P CB 0.953 32.665 31.700 0.020 0.000 1.035 50 S N -0.759 115.000 115.700 0.098 0.000 2.562 50 S HA 0.075 4.547 4.470 0.003 0.000 0.221 50 S C 0.859 175.496 174.600 0.062 0.000 0.975 50 S CA -0.065 58.218 58.200 0.139 0.000 0.918 50 S CB -1.255 62.030 63.200 0.142 0.000 0.772 50 S HN 0.725 nan 8.310 nan 0.000 0.531 51 C N 0.181 119.479 119.300 -0.002 0.000 3.090 51 C HA 0.931 5.393 4.460 0.003 0.000 0.305 51 C C -0.631 174.276 174.990 -0.138 0.000 1.292 51 C CA -0.626 58.350 59.018 -0.070 0.000 1.482 51 C CB 1.181 28.893 27.740 -0.047 0.000 1.897 51 C HN 0.563 nan 8.230 nan 0.000 0.469 52 V N -1.666 118.100 119.914 -0.247 0.000 2.914 52 V HA 0.871 4.993 4.120 0.003 0.000 0.314 52 V C -2.827 173.108 176.094 -0.264 0.000 1.084 52 V CA -2.001 60.114 62.300 -0.308 0.000 0.963 52 V CB 1.961 33.419 31.823 -0.608 0.000 1.025 52 V HN 0.893 nan 8.190 nan 0.000 0.432 53 P HA 0.459 nan 4.420 nan 0.000 0.280 53 P C -1.021 176.179 177.300 -0.167 0.000 1.386 53 P CA -0.006 63.001 63.100 -0.154 0.000 0.899 53 P CB 0.710 32.346 31.700 -0.107 0.000 1.098 54 L N 3.917 125.034 121.223 -0.177 0.000 2.346 54 L HA 0.508 4.850 4.340 0.003 0.000 0.274 54 L C 0.758 177.537 176.870 -0.152 0.000 1.007 54 L CA -1.213 53.527 54.840 -0.167 0.000 0.818 54 L CB 1.815 43.755 42.059 -0.199 0.000 1.284 54 L HN 0.143 nan 8.230 nan 0.000 0.424 55 M N 3.704 123.225 119.600 -0.132 0.000 2.184 55 M HA 0.312 4.794 4.480 0.003 0.000 0.351 55 M C -0.279 175.913 176.300 -0.179 0.000 1.395 55 M CA 0.348 55.574 55.300 -0.124 0.000 1.117 55 M CB 0.153 32.706 32.600 -0.077 0.000 1.708 55 M HN 0.455 nan 8.290 nan 0.000 0.468 56 R N 1.325 121.721 120.500 -0.172 0.000 2.808 56 R HA 0.469 4.811 4.340 0.003 0.000 0.272 56 R C -1.169 175.119 176.300 -0.020 0.000 0.995 56 R CA -0.608 55.377 56.100 -0.191 0.000 0.917 56 R CB 1.587 31.741 30.300 -0.244 0.000 1.217 56 R HN 0.664 nan 8.270 nan 0.000 0.471 57 c N 0.991 119.707 118.600 0.192 0.000 2.653 57 c HA 0.644 5.216 4.570 0.003 0.000 0.421 57 c C 1.175 175.256 174.090 -0.014 0.000 1.334 57 c CA 0.315 56.681 56.329 0.061 0.000 1.885 57 c CB -0.004 42.540 42.510 0.056 0.000 2.645 57 c HN 0.847 nan 8.230 nan 0.000 0.601 58 G N 0.711 109.476 108.800 -0.059 0.000 2.645 58 G HA2 0.783 4.745 3.960 0.003 0.000 0.292 58 G HA3 0.783 4.745 3.960 0.003 0.000 0.292 58 G C -0.579 174.322 174.900 0.002 0.000 1.415 58 G CA 0.452 45.525 45.100 -0.046 0.000 0.785 58 G HN 1.689 nan 8.290 nan 0.000 0.483 59 G N -2.147 106.660 108.800 0.011 0.000 2.566 59 G HA2 0.403 4.365 3.960 0.003 0.000 0.599 59 G HA3 0.403 4.365 3.960 0.003 0.000 0.599 59 G C 0.109 174.967 174.900 -0.071 0.000 1.292 59 G CA 0.173 45.277 45.100 0.008 0.000 0.922 59 G HN 2.360 nan 8.290 nan 0.000 0.514 60 C N -2.301 116.931 119.300 -0.113 0.000 2.595 60 C HA 0.842 5.304 4.460 0.003 0.000 0.338 60 C C 1.491 176.398 174.990 -0.139 0.000 1.219 60 C CA -0.056 58.907 59.018 -0.092 0.000 1.811 60 C CB 1.114 28.832 27.740 -0.036 0.000 2.313 60 C HN 1.228 nan 8.230 nan 0.000 0.499 61 c N 0.465 119.046 118.600 -0.032 0.000 2.935 61 c HA 0.302 4.874 4.570 0.003 0.000 0.308 61 c C 0.748 174.978 174.090 0.234 0.000 1.263 61 c CA 0.103 56.476 56.329 0.073 0.000 1.738 61 c CB -1.487 41.034 42.510 0.019 0.000 2.237 61 c HN 0.998 nan 8.230 nan 0.000 0.600 62 N N 2.076 120.866 118.700 0.150 0.000 2.756 62 N HA -0.145 4.597 4.740 0.003 0.000 0.248 62 N C -1.006 174.583 175.510 0.132 0.000 1.062 62 N CA 1.640 54.784 53.050 0.158 0.000 0.696 62 N CB -0.997 37.636 38.487 0.243 0.000 0.946 62 N HN 0.683 nan 8.380 nan 0.000 0.548 63 D N -0.405 120.052 120.400 0.095 0.000 2.795 63 D HA 0.110 4.752 4.640 0.003 0.000 0.206 63 D C 0.368 176.698 176.300 0.050 0.000 1.278 63 D CA -0.287 53.757 54.000 0.073 0.000 0.839 63 D CB 0.930 41.779 40.800 0.082 0.000 1.700 63 D HN -0.161 nan 8.370 nan 0.000 0.549 64 E N 1.576 121.799 120.200 0.039 0.000 2.478 64 E HA 0.061 4.413 4.350 0.003 0.000 0.198 64 E C 1.391 178.004 176.600 0.021 0.000 1.046 64 E CA 0.450 56.866 56.400 0.027 0.000 0.870 64 E CB 0.367 30.081 29.700 0.024 0.000 0.818 64 E HN 0.568 nan 8.360 nan 0.000 0.527 65 G N -0.109 108.706 108.800 0.025 0.000 3.126 65 G HA2 0.244 4.206 3.960 0.003 0.000 0.224 65 G HA3 0.244 4.206 3.960 0.003 0.000 0.224 65 G C 0.556 175.468 174.900 0.019 0.000 1.142 65 G CA -0.184 44.928 45.100 0.020 0.000 0.759 65 G HN -0.008 nan 8.290 nan 0.000 0.550 66 L N 0.248 121.484 121.223 0.023 0.000 2.301 66 L HA 0.670 5.012 4.340 0.003 0.000 0.264 66 L C -0.633 176.239 176.870 0.003 0.000 1.016 66 L CA -1.069 53.782 54.840 0.018 0.000 0.821 66 L CB 2.363 44.444 42.059 0.037 0.000 1.346 66 L HN 0.287 nan 8.230 nan 0.000 0.429 67 E N -0.009 120.184 120.200 -0.012 0.000 2.331 67 E HA 0.269 4.621 4.350 0.003 0.000 0.275 67 E C -1.558 175.010 176.600 -0.053 0.000 0.895 67 E CA -0.825 55.557 56.400 -0.030 0.000 0.753 67 E CB 2.003 31.688 29.700 -0.025 0.000 1.216 67 E HN 0.495 nan 8.360 nan 0.000 0.434 68 c N 3.581 122.136 118.600 -0.074 0.000 2.555 68 c HA 0.543 5.115 4.570 0.003 0.000 0.385 68 c C 0.139 174.179 174.090 -0.083 0.000 1.296 68 c CA 0.028 56.296 56.329 -0.101 0.000 1.757 68 c CB -1.258 41.177 42.510 -0.125 0.000 2.445 68 c HN 0.499 nan 8.230 nan 0.000 0.571 69 V N 4.961 124.819 119.914 -0.093 0.000 2.962 69 V HA 0.775 4.897 4.120 0.003 0.000 0.313 69 V C -2.675 173.323 176.094 -0.160 0.000 1.099 69 V CA -2.167 60.064 62.300 -0.115 0.000 0.971 69 V CB 1.951 33.719 31.823 -0.092 0.000 1.028 69 V HN 0.716 nan 8.190 nan 0.000 0.430 70 P HA 0.213 nan 4.420 nan 0.000 0.276 70 P C 0.445 177.626 177.300 -0.199 0.000 1.243 70 P CA 0.303 63.194 63.100 -0.347 0.000 0.768 70 P CB 1.257 32.443 31.700 -0.858 0.000 0.856 71 T N -0.664 113.816 114.554 -0.124 0.000 3.054 71 T HA 0.216 4.568 4.350 0.003 0.000 0.255 71 T C 0.172 174.841 174.700 -0.052 0.000 1.035 71 T CA -0.157 61.899 62.100 -0.074 0.000 0.941 71 T CB 0.059 68.900 68.868 -0.045 0.000 1.026 71 T HN 0.525 nan 8.240 nan 0.000 0.533 72 E N 0.259 120.426 120.200 -0.056 0.000 2.506 72 E HA 0.289 4.641 4.350 0.003 0.000 0.308 72 E C -1.696 174.905 176.600 0.001 0.000 0.931 72 E CA -0.435 55.953 56.400 -0.021 0.000 0.800 72 E CB 1.570 31.266 29.700 -0.006 0.000 1.292 72 E HN 0.453 nan 8.360 nan 0.000 0.401 73 E N 1.278 121.489 120.200 0.018 0.000 2.339 73 E HA 0.706 5.058 4.350 0.003 0.000 0.262 73 E C -1.008 175.620 176.600 0.047 0.000 0.934 73 E CA -0.904 55.535 56.400 0.066 0.000 0.802 73 E CB 2.132 31.878 29.700 0.077 0.000 1.275 73 E HN 0.517 nan 8.360 nan 0.000 0.427 74 S N 0.479 116.212 115.700 0.055 0.000 2.636 74 S HA 0.445 4.917 4.470 0.003 0.000 0.266 74 S C -1.441 173.180 174.600 0.035 0.000 1.147 74 S CA -1.096 57.125 58.200 0.034 0.000 0.815 74 S CB 0.951 64.168 63.200 0.027 0.000 1.119 74 S HN 0.474 nan 8.310 nan 0.000 0.470 75 N N -0.434 118.283 118.700 0.028 0.000 2.370 75 N HA 0.779 5.520 4.740 0.003 0.000 0.303 75 N C -1.462 174.073 175.510 0.042 0.000 1.103 75 N CA -0.596 52.475 53.050 0.034 0.000 0.848 75 N CB 1.722 40.219 38.487 0.017 0.000 1.235 75 N HN 0.680 nan 8.380 nan 0.000 0.496 76 I N 0.224 120.838 120.570 0.073 0.000 2.608 76 I HA 0.444 4.616 4.170 0.003 0.000 0.295 76 I C -0.977 175.209 176.117 0.115 0.000 1.049 76 I CA -0.167 61.182 61.300 0.081 0.000 1.063 76 I CB 2.058 40.107 38.000 0.081 0.000 1.248 76 I HN 0.410 nan 8.210 nan 0.000 0.424 77 T N 8.406 123.007 114.554 0.079 0.000 2.797 77 T HA 0.690 5.042 4.350 0.003 0.000 0.279 77 T C -0.472 174.281 174.700 0.089 0.000 0.991 77 T CA -0.443 61.698 62.100 0.068 0.000 0.979 77 T CB 0.761 69.640 68.868 0.017 0.000 0.943 77 T HN 0.499 nan 8.240 nan 0.000 0.444 78 M N 2.339 122.018 119.600 0.131 0.000 2.501 78 M HA 0.387 4.868 4.480 0.003 0.000 0.293 78 M C -0.627 175.723 176.300 0.083 0.000 1.192 78 M CA -0.912 54.456 55.300 0.113 0.000 0.886 78 M CB 2.704 35.396 32.600 0.153 0.000 1.710 78 M HN 0.354 nan 8.290 nan 0.000 0.457 79 Q N 2.795 122.623 119.800 0.046 0.000 2.344 79 Q HA 0.450 4.792 4.340 0.003 0.000 0.253 79 Q C -0.969 175.057 176.000 0.043 0.000 1.050 79 Q CA 0.045 55.863 55.803 0.025 0.000 0.912 79 Q CB 0.779 29.524 28.738 0.011 0.000 1.258 79 Q HN 0.392 nan 8.270 nan 0.000 0.443 80 I N 2.444 123.045 120.570 0.052 0.000 2.530 80 I HA 0.347 4.519 4.170 0.003 0.000 0.297 80 I C -0.053 176.118 176.117 0.090 0.000 1.011 80 I CA -0.866 60.487 61.300 0.089 0.000 1.107 80 I CB 1.707 39.784 38.000 0.128 0.000 1.285 80 I HN 0.633 nan 8.210 nan 0.000 0.436 81 M N 5.617 125.290 119.600 0.121 0.000 2.180 81 M HA 0.358 4.840 4.480 0.003 0.000 0.358 81 M C -0.489 175.914 176.300 0.171 0.000 1.233 81 M CA -0.214 55.158 55.300 0.120 0.000 1.114 81 M CB 0.719 33.377 32.600 0.096 0.000 1.594 81 M HN 0.495 nan 8.290 nan 0.000 0.467 82 R N 4.866 125.466 120.500 0.167 0.000 2.532 82 R HA 0.726 5.068 4.340 0.003 0.000 0.295 82 R C -1.212 175.189 176.300 0.169 0.000 0.968 82 R CA -0.544 55.642 56.100 0.143 0.000 0.916 82 R CB 1.779 32.150 30.300 0.118 0.000 1.124 82 R HN 0.709 nan 8.270 nan 0.000 0.463 83 I N 2.132 122.749 120.570 0.078 0.000 2.500 83 I HA 0.236 4.408 4.170 0.003 0.000 0.286 83 I C -0.674 175.366 176.117 -0.127 0.000 1.063 83 I CA -0.566 60.725 61.300 -0.015 0.000 1.062 83 I CB 2.051 40.015 38.000 -0.060 0.000 1.223 83 I HN 0.354 nan 8.210 nan 0.000 0.435 84 K N 8.189 128.472 120.400 -0.195 0.000 2.316 84 K HA 0.477 4.799 4.320 0.003 0.000 0.267 84 K C -2.560 173.876 176.600 -0.275 0.000 1.025 84 K CA -1.689 54.369 56.287 -0.381 0.000 0.896 84 K CB 1.332 33.533 32.500 -0.499 0.000 1.124 84 K HN 0.133 nan 8.250 nan 0.000 0.451 85 P HA -0.031 nan 4.420 nan 0.000 0.261 85 P C -1.000 176.047 177.300 -0.421 0.000 1.183 85 P CA 0.682 63.526 63.100 -0.425 0.000 0.761 85 P CB 0.235 31.644 31.700 -0.485 0.000 0.785 86 H N -0.178 118.835 119.070 -0.094 0.000 3.882 86 H HA -0.206 4.352 4.556 0.003 0.000 0.165 86 H C 0.997 176.275 175.328 -0.084 0.000 0.896 86 H CA 1.518 57.519 56.048 -0.079 0.000 1.243 86 H CB -1.357 28.361 29.762 -0.073 0.000 0.958 86 H HN 0.537 nan 8.280 nan 0.000 0.400 87 Q N -0.204 119.574 119.800 -0.036 0.000 2.606 87 Q HA 0.430 4.772 4.340 0.003 0.000 0.215 87 Q C 1.240 177.188 176.000 -0.087 0.000 0.908 87 Q CA 0.784 56.553 55.803 -0.057 0.000 0.908 87 Q CB 1.643 30.331 28.738 -0.082 0.000 1.120 87 Q HN 0.344 nan 8.270 nan 0.000 0.628 88 G N 0.156 108.883 108.800 -0.123 0.000 2.559 88 G HA2 0.417 4.379 3.960 0.003 0.000 0.291 88 G HA3 0.417 4.379 3.960 0.003 0.000 0.291 88 G C -2.114 172.694 174.900 -0.153 0.000 1.424 88 G CA -0.390 44.616 45.100 -0.157 0.000 0.786 88 G HN -0.020 nan 8.290 nan 0.000 0.485 89 Q N -0.257 119.434 119.800 -0.182 0.000 2.327 89 Q HA 0.516 4.858 4.340 0.003 0.000 0.265 89 Q C -1.684 174.315 176.000 -0.000 0.000 0.993 89 Q CA -0.714 55.051 55.803 -0.063 0.000 0.885 89 Q CB 1.749 30.470 28.738 -0.029 0.000 1.379 89 Q HN 1.139 nan 8.270 nan 0.000 0.408 90 H N 1.778 120.862 119.070 0.022 0.000 2.984 90 H HA 0.539 5.097 4.556 0.003 0.000 0.298 90 H C -1.005 174.337 175.328 0.023 0.000 1.378 90 H CA -1.000 55.059 56.048 0.019 0.000 1.241 90 H CB 0.831 30.603 29.762 0.017 0.000 1.894 90 H HN 0.609 nan 8.280 nan 0.000 0.511 91 I N 0.062 120.672 120.570 0.067 0.000 2.676 91 I HA 0.930 5.102 4.170 0.003 0.000 0.309 91 I C 0.162 176.189 176.117 -0.151 0.000 0.990 91 I CA -0.411 60.872 61.300 -0.029 0.000 1.168 91 I CB 1.772 39.776 38.000 0.007 0.000 1.343 91 I HN 0.907 nan 8.210 nan 0.000 0.482 92 G N 3.032 111.747 108.800 -0.141 0.000 2.488 92 G HA2 0.337 4.299 3.960 0.003 0.000 0.301 92 G HA3 0.337 4.299 3.960 0.003 0.000 0.301 92 G C -1.867 172.971 174.900 -0.103 0.000 1.339 92 G CA -0.839 44.166 45.100 -0.160 0.000 0.803 92 G HN 0.710 nan 8.290 nan 0.000 0.482 93 E N 0.029 120.169 120.200 -0.101 0.000 2.259 93 E HA 0.538 4.889 4.350 0.003 0.000 0.281 93 E C -0.423 176.102 176.600 -0.124 0.000 1.027 93 E CA 0.073 56.425 56.400 -0.080 0.000 0.838 93 E CB 1.620 31.282 29.700 -0.063 0.000 1.066 93 E HN 0.281 nan 8.360 nan 0.000 0.401 94 M N 1.610 121.136 119.600 -0.123 0.000 2.457 94 M HA 0.255 4.737 4.480 0.003 0.000 0.300 94 M C -0.660 175.455 176.300 -0.308 0.000 1.141 94 M CA -0.602 54.532 55.300 -0.276 0.000 0.901 94 M CB 2.501 34.898 32.600 -0.339 0.000 1.687 94 M HN 0.332 nan 8.290 nan 0.000 0.449 95 S N 1.996 117.454 115.700 -0.404 0.000 2.489 95 S HA 0.802 5.274 4.470 0.003 0.000 0.291 95 S C -1.441 172.864 174.600 -0.491 0.000 1.151 95 S CA -0.391 57.641 58.200 -0.279 0.000 1.082 95 S CB 0.458 63.578 63.200 -0.134 0.000 1.019 95 S HN 0.439 nan 8.310 nan 0.000 0.492 96 F N 2.545 122.513 119.950 0.030 0.000 2.588 96 F HA 0.541 5.071 4.527 0.004 0.000 0.314 96 F C -0.344 175.434 175.800 -0.036 0.000 1.069 96 F CA -1.036 56.963 58.000 -0.000 0.000 0.931 96 F CB 1.383 40.373 39.000 -0.017 0.000 1.260 96 F HN 0.383 nan 8.300 nan 0.000 0.465 97 L N 2.685 123.987 121.223 0.132 0.000 2.305 97 L HA 0.421 4.763 4.340 0.003 0.000 0.281 97 L C -0.628 176.229 176.870 -0.022 0.000 1.085 97 L CA 0.249 55.113 54.840 0.039 0.000 0.813 97 L CB 0.580 42.643 42.059 0.008 0.000 1.157 97 L HN 0.566 nan 8.230 nan 0.000 0.436 98 Q N 3.458 123.253 119.800 -0.009 0.000 2.351 98 Q HA 0.404 4.746 4.340 0.003 0.000 0.273 98 Q C -1.319 174.716 176.000 0.059 0.000 1.077 98 Q CA -0.766 55.004 55.803 -0.056 0.000 0.843 98 Q CB 2.142 30.873 28.738 -0.010 0.000 1.367 98 Q HN 0.677 nan 8.270 nan 0.000 0.449 99 H N 0.900 119.953 119.070 -0.030 0.000 2.595 99 H HA 0.209 4.767 4.556 0.003 0.000 0.313 99 H C -0.056 175.253 175.328 -0.032 0.000 1.023 99 H CA -0.371 55.657 56.048 -0.034 0.000 1.218 99 H CB 0.964 30.698 29.762 -0.046 0.000 1.403 99 H HN 0.655 nan 8.280 nan 0.000 0.477 100 N N 2.143 120.900 118.700 0.094 0.000 2.395 100 N HA -0.026 4.716 4.740 0.003 0.000 0.175 100 N C -0.014 175.514 175.510 0.031 0.000 1.029 100 N CA 0.594 53.670 53.050 0.045 0.000 0.897 100 N CB 0.668 39.173 38.487 0.031 0.000 0.991 100 N HN 0.357 nan 8.380 nan 0.000 0.441 101 K N 0.072 120.484 120.400 0.020 0.000 2.525 101 K HA 0.475 4.797 4.320 0.003 0.000 0.254 101 K C -1.714 174.870 176.600 -0.026 0.000 0.934 101 K CA -0.608 55.681 56.287 0.004 0.000 0.802 101 K CB 1.564 34.064 32.500 0.001 0.000 1.295 101 K HN -0.044 nan 8.250 nan 0.000 0.433 102 c N 1.515 120.102 118.600 -0.021 0.000 2.630 102 c HA 0.674 5.246 4.570 0.003 0.000 0.346 102 c C -0.835 173.227 174.090 -0.047 0.000 1.245 102 c CA -0.602 55.695 56.329 -0.053 0.000 1.804 102 c CB 1.505 43.986 42.510 -0.048 0.000 2.279 102 c HN 0.897 nan 8.230 nan 0.000 0.498 103 E N -0.710 119.449 120.200 -0.069 0.000 2.381 103 E HA 0.274 4.626 4.350 0.003 0.000 0.286 103 E C -1.780 174.780 176.600 -0.067 0.000 0.960 103 E CA -0.396 55.974 56.400 -0.050 0.000 0.793 103 E CB 1.449 31.135 29.700 -0.023 0.000 1.225 103 E HN 0.711 nan 8.360 nan 0.000 0.420 104 c N 3.809 122.376 118.600 -0.055 0.000 2.442 104 c HA 0.470 5.042 4.570 0.003 0.000 0.362 104 c C -0.167 173.927 174.090 0.007 0.000 1.242 104 c CA -0.463 55.843 56.329 -0.037 0.000 1.741 104 c CB -1.221 41.291 42.510 0.003 0.000 2.378 104 c HN 0.349 nan 8.230 nan 0.000 0.549 105 R N 3.179 123.674 120.500 -0.008 0.000 2.807 105 R HA 0.497 4.839 4.340 0.003 0.000 0.276 105 R C -2.873 173.428 176.300 0.001 0.000 0.979 105 R CA -2.855 53.245 56.100 -0.000 0.000 0.928 105 R CB 0.399 30.692 30.300 -0.012 0.000 1.191 105 R HN 0.256 nan 8.270 nan 0.000 0.471 106 P HA -0.051 nan 4.420 nan 0.000 0.263 106 P C -0.042 177.258 177.300 -0.001 0.000 1.175 106 P CA 0.478 63.582 63.100 0.006 0.000 0.761 106 P CB 0.540 32.244 31.700 0.006 0.000 0.794 107 K N 0.000 120.400 120.400 0.000 0.000 2.780 107 K HA 0.000 4.322 4.320 0.003 0.000 0.191 107 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 107 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543