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 1vqy_1_C DATA FIRST_RESID 0 DATA SEQUENCE HXIVEERIYR IRGGKXQEYL KLVREEGIAI QAPILGNLIG YFVTDIGPLS DATA SEQUENCE QVIHXWGYAS LDDRAERRGK LAEDQRWQAF IPRLSVLIES SENRILLPTD DATA SEQUENCE FSPLR 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.337 175.328 0.016 0.000 0.993 0 H CA 0.000 56.052 56.048 0.007 0.000 1.023 0 H CB 0.000 29.762 29.762 -0.001 0.000 1.292 3 V N 2.396 122.365 119.914 0.092 0.000 2.487 3 V HA 0.545 4.665 4.120 0.000 0.000 0.298 3 V C -0.315 175.859 176.094 0.133 0.000 1.028 3 V CA -0.394 61.965 62.300 0.099 0.000 0.860 3 V CB 1.539 33.386 31.823 0.040 0.000 0.991 3 V HN 0.864 nan 8.190 nan 0.000 0.427 4 E N 3.668 123.998 120.200 0.217 0.000 2.146 4 E HA 0.314 4.664 4.350 0.000 0.000 0.282 4 E C -0.553 176.138 176.600 0.151 0.000 0.989 4 E CA -0.396 56.131 56.400 0.212 0.000 0.799 4 E CB 1.122 31.024 29.700 0.336 0.000 1.088 4 E HN 0.785 nan 8.360 nan 0.000 0.397 5 E N 5.012 125.248 120.200 0.061 0.000 2.146 5 E HA 0.226 4.576 4.350 0.000 0.000 0.282 5 E C -0.867 175.695 176.600 -0.064 0.000 0.989 5 E CA -0.550 55.840 56.400 -0.016 0.000 0.799 5 E CB 0.783 30.467 29.700 -0.027 0.000 1.088 5 E HN 0.407 nan 8.360 nan 0.000 0.397 6 R N 4.297 124.661 120.500 -0.226 0.000 2.445 6 R HA 0.532 4.872 4.340 0.000 0.000 0.308 6 R C -0.668 175.349 176.300 -0.471 0.000 0.961 6 R CA -0.688 55.197 56.100 -0.359 0.000 0.862 6 R CB 1.396 31.327 30.300 -0.615 0.000 1.144 6 R HN 0.508 nan 8.270 nan 0.000 0.447 7 I N 3.596 124.051 120.570 -0.192 0.000 2.468 7 I HA 0.308 4.478 4.170 0.000 0.000 0.284 7 I C -1.187 175.052 176.117 0.204 0.000 1.038 7 I CA -0.796 60.466 61.300 -0.064 0.000 1.083 7 I CB 1.106 39.101 38.000 -0.009 0.000 1.223 7 I HN 0.362 nan 8.210 nan 0.000 0.443 8 Y N 4.341 124.653 120.300 0.021 0.000 2.429 8 Y HA 0.566 5.116 4.550 0.000 0.000 0.342 8 Y C 0.102 175.985 175.900 -0.029 0.000 1.004 8 Y CA -1.586 56.524 58.100 0.016 0.000 1.075 8 Y CB 1.724 40.209 38.460 0.042 0.000 1.214 8 Y HN 0.480 nan 8.280 nan 0.000 0.455 9 R N 3.492 124.063 120.500 0.117 0.000 2.255 9 R HA 0.558 4.898 4.340 0.000 0.000 0.326 9 R C -1.260 175.037 176.300 -0.005 0.000 0.986 9 R CA -0.494 55.629 56.100 0.038 0.000 0.847 9 R CB 0.423 30.739 30.300 0.028 0.000 1.111 9 R HN 0.496 nan 8.270 nan 0.000 0.452 10 I N 4.114 124.661 120.570 -0.039 0.000 2.428 10 I HA 0.306 4.476 4.170 0.000 0.000 0.296 10 I C 0.827 176.933 176.117 -0.018 0.000 0.985 10 I CA -0.785 60.475 61.300 -0.066 0.000 1.260 10 I CB 1.313 39.231 38.000 -0.137 0.000 1.389 10 I HN 0.644 nan 8.210 nan 0.000 0.484 11 R N 2.549 123.046 120.500 -0.005 0.000 2.640 11 R HA 0.187 4.527 4.340 0.000 0.000 0.270 11 R C 0.616 176.923 176.300 0.012 0.000 1.024 11 R CA -0.011 56.092 56.100 0.005 0.000 1.085 11 R CB 0.170 30.475 30.300 0.007 0.000 0.963 11 R HN 0.881 nan 8.270 nan 0.000 0.426 12 G N 0.507 109.313 108.800 0.011 0.000 2.265 12 G HA2 0.275 4.235 3.960 0.000 0.000 0.240 12 G HA3 0.275 4.235 3.960 0.000 0.000 0.240 12 G C 0.979 175.891 174.900 0.020 0.000 1.270 12 G CA 0.237 45.346 45.100 0.015 0.000 0.901 12 G HN 0.813 nan 8.290 nan 0.000 0.507 13 G N 1.253 110.068 108.800 0.025 0.000 2.179 13 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 13 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 13 G C 0.655 175.579 174.900 0.039 0.000 0.977 13 G CA 0.887 46.005 45.100 0.029 0.000 0.641 13 G HN 0.764 nan 8.290 nan 0.000 0.533 17 E N 0.231 120.493 120.200 0.105 0.000 2.072 17 E HA -0.141 4.210 4.350 0.000 0.000 0.191 17 E C 1.736 178.406 176.600 0.117 0.000 0.985 17 E CA 1.010 57.463 56.400 0.088 0.000 0.801 17 E CB -0.006 29.738 29.700 0.074 0.000 0.750 17 E HN 0.268 nan 8.360 nan 0.000 0.452 18 Y N 1.234 121.568 120.300 0.057 0.000 2.128 18 Y HA -0.238 4.312 4.550 0.000 0.000 0.284 18 Y C 1.943 177.899 175.900 0.094 0.000 1.154 18 Y CA 1.881 60.033 58.100 0.087 0.000 1.149 18 Y CB -0.192 38.339 38.460 0.117 0.000 0.976 18 Y HN 0.041 nan 8.280 nan 0.000 0.505 19 L N 0.307 121.665 121.223 0.225 0.000 2.083 19 L HA -0.227 4.113 4.340 0.000 0.000 0.209 19 L C 2.646 179.500 176.870 -0.027 0.000 1.083 19 L CA 1.765 56.661 54.840 0.093 0.000 0.752 19 L CB -0.611 41.526 42.059 0.131 0.000 0.899 19 L HN 0.196 nan 8.230 nan 0.000 0.433 20 K N 0.762 121.164 120.400 0.005 0.000 2.032 20 K HA -0.197 4.123 4.320 0.000 0.000 0.209 20 K C 2.171 178.757 176.600 -0.023 0.000 1.048 20 K CA 1.400 57.681 56.287 -0.010 0.000 0.927 20 K CB -0.102 32.405 32.500 0.012 0.000 0.712 20 K HN 0.223 nan 8.250 nan 0.000 0.441 21 L N 0.543 121.760 121.223 -0.010 0.000 2.012 21 L HA -0.208 4.132 4.340 0.000 0.000 0.210 21 L C 2.459 179.350 176.870 0.035 0.000 1.073 21 L CA 1.027 55.917 54.840 0.084 0.000 0.748 21 L CB -0.419 41.707 42.059 0.112 0.000 0.891 21 L HN 0.044 nan 8.230 nan 0.000 0.431 22 V N -0.236 119.616 119.914 -0.104 0.000 2.295 22 V HA -0.295 3.825 4.120 0.000 0.000 0.246 22 V C 2.663 178.637 176.094 -0.200 0.000 1.049 22 V CA 1.975 64.168 62.300 -0.179 0.000 1.024 22 V CB -0.671 30.952 31.823 -0.332 0.000 0.648 22 V HN 0.458 nan 8.190 nan 0.000 0.447 23 R N -0.000 120.392 120.500 -0.179 0.000 2.091 23 R HA -0.188 4.152 4.340 0.000 0.000 0.238 23 R C 2.154 178.383 176.300 -0.120 0.000 1.136 23 R CA 2.094 58.102 56.100 -0.153 0.000 0.959 23 R CB -0.089 30.143 30.300 -0.113 0.000 0.856 23 R HN 0.638 nan 8.270 nan 0.000 0.437 24 E N -1.211 118.929 120.200 -0.099 0.000 2.307 24 E HA -0.035 4.315 4.350 0.000 0.000 0.195 24 E C 1.328 177.863 176.600 -0.108 0.000 0.975 24 E CA 0.635 56.987 56.400 -0.080 0.000 0.878 24 E CB 0.497 30.170 29.700 -0.045 0.000 0.845 24 E HN 0.455 nan 8.360 nan 0.000 0.488 25 E N -0.237 119.857 120.200 -0.177 0.000 2.629 25 E HA 0.081 4.431 4.350 0.000 0.000 0.197 25 E C 1.973 178.250 176.600 -0.539 0.000 0.955 25 E CA 0.379 56.590 56.400 -0.314 0.000 1.191 25 E CB 0.105 29.624 29.700 -0.302 0.000 1.175 25 E HN 0.135 nan 8.360 nan 0.000 0.501 26 G N 1.753 110.081 108.800 -0.786 0.000 2.433 26 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 26 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 26 G C 1.532 176.370 174.900 -0.103 0.000 1.186 26 G CA 0.621 45.295 45.100 -0.710 0.000 0.779 26 G HN 0.099 nan 8.290 nan 0.000 0.543 27 I N 1.699 122.220 120.570 -0.082 0.000 2.454 27 I HA 0.001 4.171 4.170 0.000 0.000 0.254 27 I C 2.920 179.034 176.117 -0.004 0.000 1.156 27 I CA 1.028 62.331 61.300 0.005 0.000 1.433 27 I CB -0.121 37.832 38.000 -0.078 0.000 1.082 27 I HN 0.193 nan 8.210 nan 0.000 0.432 28 A N -0.036 122.749 122.820 -0.059 0.000 1.969 28 A HA -0.097 4.223 4.320 0.000 0.000 0.218 28 A C 2.248 179.813 177.584 -0.030 0.000 1.169 28 A CA 1.549 53.558 52.037 -0.046 0.000 0.635 28 A CB -0.738 18.224 19.000 -0.063 0.000 0.810 28 A HN 0.463 nan 8.150 nan 0.000 0.445 29 I N -1.198 119.356 120.570 -0.028 0.000 2.333 29 I HA -0.194 3.976 4.170 0.000 0.000 0.246 29 I C 2.708 178.781 176.117 -0.074 0.000 1.106 29 I CA 1.430 62.726 61.300 -0.006 0.000 1.411 29 I CB -0.250 37.813 38.000 0.105 0.000 1.082 29 I HN 0.440 nan 8.210 nan 0.000 0.420 30 Q N 1.070 120.818 119.800 -0.087 0.000 2.049 30 Q HA -0.139 4.201 4.340 0.000 0.000 0.198 30 Q C 2.356 178.280 176.000 -0.126 0.000 0.971 30 Q CA 1.596 57.243 55.803 -0.260 0.000 0.833 30 Q CB -0.035 28.608 28.738 -0.159 0.000 0.896 30 Q HN 0.507 nan 8.270 nan 0.000 0.434 31 A N 1.214 124.089 122.820 0.090 0.000 1.873 31 A HA -0.068 4.252 4.320 0.000 0.000 0.215 31 A C -0.515 177.122 177.584 0.088 0.000 1.186 31 A CA 1.044 53.214 52.037 0.222 0.000 0.616 31 A CB -1.504 17.622 19.000 0.210 0.000 0.823 31 A HN 0.383 nan 8.150 nan 0.000 0.442 32 P HA -0.137 nan 4.420 nan 0.000 0.216 32 P C 1.318 178.607 177.300 -0.018 0.000 1.150 32 P CA 1.012 64.113 63.100 0.002 0.000 0.837 32 P CB -0.104 31.590 31.700 -0.011 0.000 0.786 33 I N -1.547 118.986 120.570 -0.061 0.000 2.193 33 I HA -0.166 4.004 4.170 0.000 0.000 0.240 33 I C 2.277 178.347 176.117 -0.080 0.000 1.084 33 I CA 1.170 62.416 61.300 -0.090 0.000 1.365 33 I CB -0.609 37.296 38.000 -0.158 0.000 1.064 33 I HN -0.146 nan 8.210 nan 0.000 0.410 34 L N 0.190 121.333 121.223 -0.132 0.000 2.201 34 L HA -0.043 4.297 4.340 0.000 0.000 0.212 34 L C 1.960 178.837 176.870 0.012 0.000 1.105 34 L CA 1.196 55.984 54.840 -0.087 0.000 0.775 34 L CB -0.752 41.041 42.059 -0.444 0.000 0.913 34 L HN 0.596 nan 8.230 nan 0.000 0.440 35 G N -0.121 108.702 108.800 0.038 0.000 2.284 35 G HA2 -0.309 3.651 3.960 0.000 0.000 0.230 35 G HA3 -0.309 3.651 3.960 0.000 0.000 0.230 35 G C 0.305 175.227 174.900 0.038 0.000 1.021 35 G CA 0.274 45.394 45.100 0.034 0.000 0.619 35 G HN 0.371 nan 8.290 nan 0.000 0.510 36 N N -0.245 118.495 118.700 0.068 0.000 2.732 36 N HA 0.350 5.090 4.740 0.000 0.000 0.235 36 N C -0.592 174.923 175.510 0.008 0.000 1.466 36 N CA -0.507 52.548 53.050 0.008 0.000 0.751 36 N CB 0.276 38.719 38.487 -0.074 0.000 1.317 36 N HN 0.541 nan 8.380 nan 0.000 0.525 37 L N 2.667 123.861 121.223 -0.048 0.000 2.562 37 L HA 0.320 4.660 4.340 0.000 0.000 0.271 37 L C 0.802 177.456 176.870 -0.361 0.000 1.167 37 L CA 0.662 55.184 54.840 -0.530 0.000 0.917 37 L CB 0.076 41.821 42.059 -0.524 0.000 1.187 37 L HN 0.491 nan 8.230 nan 0.000 0.482 38 I N 3.628 123.959 120.570 -0.398 0.000 2.512 38 I HA 0.258 4.428 4.170 0.000 0.000 0.247 38 I C 1.159 177.133 176.117 -0.237 0.000 1.094 38 I CA 0.731 61.894 61.300 -0.229 0.000 1.427 38 I CB -0.110 37.801 38.000 -0.149 0.000 1.149 38 I HN 0.758 nan 8.210 nan 0.000 0.438 39 G N -1.068 107.525 108.800 -0.346 0.000 2.698 39 G HA2 0.523 4.483 3.960 0.000 0.000 0.293 39 G HA3 0.523 4.483 3.960 0.000 0.000 0.293 39 G C -2.301 172.157 174.900 -0.738 0.000 1.437 39 G CA -0.185 44.578 45.100 -0.562 0.000 0.852 39 G HN -0.114 nan 8.290 nan 0.000 0.499 40 Y N 0.187 119.818 120.300 -1.116 0.000 2.396 40 Y HA 0.717 5.267 4.550 0.000 0.000 0.332 40 Y C -1.417 174.048 175.900 -0.725 0.000 1.034 40 Y CA -1.334 56.371 58.100 -0.658 0.000 1.057 40 Y CB 1.803 40.045 38.460 -0.363 0.000 1.220 40 Y HN 0.492 nan 8.280 nan 0.000 0.440 41 F N 3.590 123.645 119.950 0.176 0.000 2.601 41 F HA 0.687 5.214 4.527 0.000 0.000 0.309 41 F C -0.986 174.891 175.800 0.129 0.000 1.089 41 F CA -1.350 56.719 58.000 0.115 0.000 0.940 41 F CB 1.600 40.615 39.000 0.025 0.000 1.273 41 F HN 0.045 nan 8.300 nan 0.000 0.450 42 V N 1.210 121.303 119.914 0.298 0.000 2.398 42 V HA 0.400 4.520 4.120 0.000 0.000 0.286 42 V C -0.128 176.048 176.094 0.137 0.000 1.026 42 V CA -0.779 61.637 62.300 0.193 0.000 0.868 42 V CB 1.626 33.543 31.823 0.156 0.000 0.982 42 V HN 0.823 nan 8.190 nan 0.000 0.443 43 T N 3.317 117.925 114.554 0.090 0.000 2.870 43 T HA 0.067 4.417 4.350 0.000 0.000 0.300 43 T C 0.791 175.517 174.700 0.042 0.000 0.989 43 T CA 0.237 62.365 62.100 0.046 0.000 1.139 43 T CB 0.987 69.869 68.868 0.023 0.000 0.920 43 T HN 0.930 nan 8.240 nan 0.000 0.537 44 D N 2.112 122.531 120.400 0.031 0.000 2.379 44 D HA 0.152 4.792 4.640 0.000 0.000 0.218 44 D C 0.059 176.368 176.300 0.015 0.000 1.006 44 D CA 0.259 54.276 54.000 0.027 0.000 0.893 44 D CB 0.380 41.197 40.800 0.029 0.000 1.019 44 D HN 0.537 nan 8.370 nan 0.000 0.503 45 I N 0.303 120.876 120.570 0.006 0.000 2.468 45 I HA 0.640 4.810 4.170 0.000 0.000 0.285 45 I C 0.373 176.487 176.117 -0.005 0.000 1.039 45 I CA -0.596 60.704 61.300 0.001 0.000 1.074 45 I CB 1.852 39.851 38.000 -0.002 0.000 1.228 45 I HN 0.169 nan 8.210 nan 0.000 0.436 46 G N 6.803 115.602 108.800 -0.002 0.000 2.260 46 G HA2 0.052 4.012 3.960 0.000 0.000 0.250 46 G HA3 0.052 4.012 3.960 0.000 0.000 0.250 46 G C -3.196 171.704 174.900 0.001 0.000 1.340 46 G CA -0.849 44.248 45.100 -0.005 0.000 1.056 46 G HN 0.353 nan 8.290 nan 0.000 0.471 47 P HA 0.517 nan 4.420 nan 0.000 0.267 47 P C -0.152 177.155 177.300 0.011 0.000 1.205 47 P CA 0.008 63.111 63.100 0.006 0.000 0.765 47 P CB 0.607 32.311 31.700 0.007 0.000 0.828 48 L N 1.280 122.511 121.223 0.013 0.000 2.358 48 L HA 0.354 4.694 4.340 0.000 0.000 0.268 48 L C 1.099 177.980 176.870 0.018 0.000 1.032 48 L CA -0.919 53.931 54.840 0.017 0.000 0.805 48 L CB 0.986 43.054 42.059 0.016 0.000 1.253 48 L HN 0.424 nan 8.230 nan 0.000 0.452 49 S N 0.779 116.492 115.700 0.022 0.000 3.631 49 S HA -0.218 4.252 4.470 0.000 0.000 0.366 49 S C -0.298 174.308 174.600 0.010 0.000 0.993 49 S CA 0.817 59.027 58.200 0.017 0.000 1.167 49 S CB -0.808 62.399 63.200 0.012 0.000 0.909 49 S HN 0.669 nan 8.310 nan 0.000 0.478 50 Q N 0.824 120.638 119.800 0.023 0.000 2.337 50 Q HA 0.657 4.997 4.340 0.000 0.000 0.270 50 Q C -0.470 175.560 176.000 0.050 0.000 1.043 50 Q CA -0.631 55.190 55.803 0.031 0.000 0.794 50 Q CB 1.976 30.732 28.738 0.030 0.000 1.281 50 Q HN 0.502 nan 8.270 nan 0.000 0.446 51 V N 1.656 121.602 119.914 0.053 0.000 2.581 51 V HA 0.731 4.851 4.120 0.000 0.000 0.303 51 V C -0.575 175.543 176.094 0.040 0.000 1.041 51 V CA -0.721 61.641 62.300 0.103 0.000 0.907 51 V CB 1.514 33.445 31.823 0.181 0.000 0.994 51 V HN 0.784 nan 8.190 nan 0.000 0.442 52 I N 4.597 125.203 120.570 0.059 0.000 2.509 52 I HA 0.735 4.905 4.170 0.000 0.000 0.293 52 I C -0.227 175.829 176.117 -0.101 0.000 1.020 52 I CA -0.371 60.910 61.300 -0.032 0.000 1.088 52 I CB 2.003 40.029 38.000 0.044 0.000 1.267 52 I HN 1.100 nan 8.210 nan 0.000 0.430 56 G N 1.531 110.230 108.800 -0.167 0.000 2.356 56 G HA2 0.719 4.679 3.960 0.000 0.000 0.322 56 G HA3 0.719 4.679 3.960 0.000 0.000 0.322 56 G C -1.929 172.696 174.900 -0.458 0.000 1.125 56 G CA -0.348 44.643 45.100 -0.183 0.000 0.885 56 G HN 0.341 nan 8.290 nan 0.000 0.467 57 Y N 0.084 120.431 120.300 0.078 0.000 2.553 57 Y HA 0.505 5.055 4.550 0.000 0.000 0.347 57 Y C 1.043 176.960 175.900 0.029 0.000 1.019 57 Y CA -0.369 57.761 58.100 0.049 0.000 1.032 57 Y CB 2.290 40.773 38.460 0.037 0.000 1.284 57 Y HN 0.617 nan 8.280 nan 0.000 0.466 58 A N 1.198 124.129 122.820 0.184 0.000 1.969 58 A HA 0.170 4.490 4.320 0.000 0.000 0.218 58 A C 0.693 178.329 177.584 0.086 0.000 1.169 58 A CA 1.700 53.798 52.037 0.102 0.000 0.635 58 A CB -0.368 18.677 19.000 0.074 0.000 0.810 58 A HN 0.751 nan 8.150 nan 0.000 0.445 59 S N -3.408 112.350 115.700 0.096 0.000 2.611 59 S HA 0.529 4.999 4.470 0.000 0.000 0.268 59 S C 0.263 174.865 174.600 0.003 0.000 1.156 59 S CA -0.356 57.871 58.200 0.044 0.000 0.817 59 S CB 0.239 63.451 63.200 0.019 0.000 1.122 59 S HN 0.089 nan 8.310 nan 0.000 0.466 60 L N 0.685 121.891 121.223 -0.029 0.000 2.156 60 L HA 0.030 4.370 4.340 0.000 0.000 0.208 60 L C 1.657 178.459 176.870 -0.114 0.000 1.095 60 L CA 1.237 56.024 54.840 -0.088 0.000 0.770 60 L CB -0.586 41.438 42.059 -0.058 0.000 0.914 60 L HN 0.681 nan 8.230 nan 0.000 0.439 61 D N -0.213 120.146 120.400 -0.070 0.000 2.144 61 D HA -0.203 4.437 4.640 0.000 0.000 0.200 61 D C 1.746 177.999 176.300 -0.078 0.000 0.978 61 D CA 1.150 55.111 54.000 -0.066 0.000 0.833 61 D CB -0.125 40.653 40.800 -0.037 0.000 0.961 61 D HN 0.235 nan 8.370 nan 0.000 0.470 62 D N 0.398 120.763 120.400 -0.059 0.000 2.104 62 D HA -0.172 4.468 4.640 0.000 0.000 0.194 62 D C 1.989 178.207 176.300 -0.136 0.000 0.994 62 D CA 1.046 55.022 54.000 -0.039 0.000 0.830 62 D CB 0.020 40.843 40.800 0.039 0.000 0.959 62 D HN 0.024 nan 8.370 nan 0.000 0.452 63 R N -0.108 120.186 120.500 -0.344 0.000 2.096 63 R HA -0.183 4.157 4.340 0.000 0.000 0.240 63 R C 2.116 178.152 176.300 -0.441 0.000 1.139 63 R CA 1.744 57.349 56.100 -0.825 0.000 0.952 63 R CB -0.409 29.283 30.300 -1.013 0.000 0.854 63 R HN 0.222 nan 8.270 nan 0.000 0.436 64 A N 0.545 123.208 122.820 -0.262 0.000 1.930 64 A HA -0.172 4.148 4.320 0.000 0.000 0.217 64 A C 2.029 179.536 177.584 -0.128 0.000 1.175 64 A CA 1.450 53.385 52.037 -0.169 0.000 0.627 64 A CB -0.500 18.431 19.000 -0.114 0.000 0.815 64 A HN 0.603 nan 8.150 nan 0.000 0.443 65 E N -0.262 119.872 120.200 -0.109 0.000 2.077 65 E HA -0.199 4.151 4.350 0.000 0.000 0.193 65 E C 2.280 178.835 176.600 -0.075 0.000 0.989 65 E CA 1.115 57.472 56.400 -0.072 0.000 0.800 65 E CB -0.048 29.624 29.700 -0.047 0.000 0.746 65 E HN 0.608 nan 8.360 nan 0.000 0.452 66 R N -0.154 120.294 120.500 -0.086 0.000 2.062 66 R HA 0.023 4.363 4.340 0.000 0.000 0.229 66 R C 2.572 178.796 176.300 -0.127 0.000 1.128 66 R CA 1.005 57.063 56.100 -0.069 0.000 0.960 66 R CB -0.162 30.153 30.300 0.026 0.000 0.855 66 R HN 0.060 nan 8.270 nan 0.000 0.432 67 R N 0.030 120.428 120.500 -0.169 0.000 2.120 67 R HA -0.083 4.257 4.340 0.000 0.000 0.234 67 R C 2.317 178.537 176.300 -0.133 0.000 1.123 67 R CA 1.311 57.300 56.100 -0.184 0.000 0.975 67 R CB -0.405 29.783 30.300 -0.187 0.000 0.866 67 R HN 0.344 nan 8.270 nan 0.000 0.446 68 G N 0.713 109.453 108.800 -0.099 0.000 2.408 68 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 68 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 68 G C 1.606 176.473 174.900 -0.055 0.000 1.150 68 G CA 0.349 45.412 45.100 -0.061 0.000 0.776 68 G HN 0.131 nan 8.290 nan 0.000 0.542 69 K N -0.124 120.233 120.400 -0.072 0.000 2.057 69 K HA 0.050 4.370 4.320 0.000 0.000 0.206 69 K C 2.454 178.998 176.600 -0.093 0.000 1.050 69 K CA 1.003 57.251 56.287 -0.065 0.000 0.935 69 K CB -0.816 31.646 32.500 -0.063 0.000 0.715 69 K HN 0.325 nan 8.250 nan 0.000 0.439 70 L N 0.984 122.099 121.223 -0.180 0.000 2.012 70 L HA -0.085 4.255 4.340 0.000 0.000 0.210 70 L C 2.360 179.120 176.870 -0.183 0.000 1.073 70 L CA 2.336 56.976 54.840 -0.334 0.000 0.748 70 L CB -0.978 40.720 42.059 -0.601 0.000 0.891 70 L HN 0.264 nan 8.230 nan 0.000 0.431 71 A N -1.104 121.683 122.820 -0.055 0.000 1.972 71 A HA -0.212 4.108 4.320 0.000 0.000 0.219 71 A C 2.110 179.776 177.584 0.137 0.000 1.169 71 A CA 1.855 53.969 52.037 0.130 0.000 0.635 71 A CB -0.582 18.467 19.000 0.082 0.000 0.810 71 A HN 0.663 nan 8.150 nan 0.000 0.446 72 E N -0.165 120.074 120.200 0.065 0.000 2.478 72 E HA -0.025 4.325 4.350 0.000 0.000 0.194 72 E C -0.033 176.613 176.600 0.076 0.000 1.045 72 E CA -0.169 56.268 56.400 0.061 0.000 0.868 72 E CB 0.114 29.830 29.700 0.027 0.000 0.885 72 E HN 0.564 nan 8.360 nan 0.000 0.505 73 D N 1.602 122.060 120.400 0.097 0.000 2.343 73 D HA -0.073 4.567 4.640 0.000 0.000 0.255 73 D C 0.982 177.374 176.300 0.153 0.000 1.187 73 D CA 0.047 54.109 54.000 0.104 0.000 0.875 73 D CB 1.165 42.017 40.800 0.086 0.000 1.136 73 D HN -0.009 nan 8.370 nan 0.000 0.469 74 Q N 4.728 124.591 119.800 0.104 0.000 2.133 74 Q HA -0.248 4.092 4.340 0.000 0.000 0.208 74 Q C 1.498 177.570 176.000 0.120 0.000 0.991 74 Q CA 1.678 57.537 55.803 0.094 0.000 0.867 74 Q CB 0.136 28.911 28.738 0.062 0.000 0.911 74 Q HN 0.603 nan 8.270 nan 0.000 0.417 75 R N -0.994 119.588 120.500 0.137 0.000 2.073 75 R HA -0.099 4.241 4.340 0.000 0.000 0.229 75 R C 2.197 178.644 176.300 0.246 0.000 1.120 75 R CA 1.301 57.490 56.100 0.149 0.000 0.967 75 R CB -0.562 29.806 30.300 0.114 0.000 0.862 75 R HN 0.457 nan 8.270 nan 0.000 0.436 76 W N 2.270 123.616 121.300 0.076 0.000 2.355 76 W HA -0.223 4.437 4.660 0.000 0.000 0.309 76 W C 1.564 178.178 176.519 0.157 0.000 1.206 76 W CA 1.455 58.884 57.345 0.141 0.000 1.284 76 W CB 0.008 29.523 29.460 0.092 0.000 1.145 76 W HN 0.218 nan 8.180 nan 0.000 0.502 77 Q N -0.048 119.877 119.800 0.208 0.000 2.124 77 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 77 Q C 2.346 178.340 176.000 -0.010 0.000 0.977 77 Q CA 1.764 57.607 55.803 0.067 0.000 0.850 77 Q CB -0.494 28.301 28.738 0.095 0.000 0.901 77 Q HN 0.241 nan 8.270 nan 0.000 0.429 78 A N -0.259 122.581 122.820 0.035 0.000 2.119 78 A HA -0.095 4.226 4.320 0.000 0.000 0.216 78 A C 1.611 179.191 177.584 -0.007 0.000 1.152 78 A CA 0.540 52.585 52.037 0.013 0.000 0.708 78 A CB -0.271 18.755 19.000 0.044 0.000 0.805 78 A HN 0.422 nan 8.150 nan 0.000 0.460 79 F N -0.442 119.396 119.950 -0.188 0.000 2.222 79 F HA 0.116 4.643 4.527 0.000 0.000 0.285 79 F C 1.663 177.226 175.800 -0.396 0.000 1.068 79 F CA 0.852 58.690 58.000 -0.269 0.000 1.265 79 F CB -0.341 38.488 39.000 -0.285 0.000 1.087 79 F HN 0.133 nan 8.300 nan 0.000 0.511 80 I N 1.836 121.908 120.570 -0.830 0.000 2.315 80 I HA -0.160 4.010 4.170 0.000 0.000 0.251 80 I C -1.132 174.626 176.117 -0.598 0.000 1.125 80 I CA 1.595 62.334 61.300 -0.934 0.000 1.392 80 I CB -1.346 36.120 38.000 -0.891 0.000 1.065 80 I HN 0.064 nan 8.210 nan 0.000 0.424 81 P HA -0.142 nan 4.420 nan 0.000 0.218 81 P C 1.510 178.633 177.300 -0.295 0.000 1.148 81 P CA 1.574 64.508 63.100 -0.278 0.000 0.822 81 P CB -0.131 31.455 31.700 -0.190 0.000 0.784 82 R N -1.365 118.893 120.500 -0.404 0.000 2.115 82 R HA 0.006 4.346 4.340 0.000 0.000 0.226 82 R C 2.080 178.157 176.300 -0.372 0.000 1.100 82 R CA 0.642 56.533 56.100 -0.349 0.000 0.980 82 R CB -0.873 29.227 30.300 -0.333 0.000 0.875 82 R HN 0.177 nan 8.270 nan 0.000 0.445 83 L N 0.205 121.081 121.223 -0.578 0.000 2.095 83 L HA -0.009 4.331 4.340 0.000 0.000 0.204 83 L C 1.993 178.781 176.870 -0.137 0.000 1.080 83 L CA 1.610 56.233 54.840 -0.361 0.000 0.759 83 L CB -0.197 41.572 42.059 -0.483 0.000 0.914 83 L HN -0.043 nan 8.230 nan 0.000 0.439 84 S N -1.358 114.228 115.700 -0.191 0.000 2.399 84 S HA -0.171 4.299 4.470 0.000 0.000 0.231 84 S C 1.943 176.493 174.600 -0.083 0.000 1.022 84 S CA 1.251 59.380 58.200 -0.117 0.000 0.983 84 S CB -0.384 62.736 63.200 -0.133 0.000 0.803 84 S HN 0.363 nan 8.310 nan 0.000 0.480 85 V N 1.694 121.555 119.914 -0.089 0.000 2.720 85 V HA -0.031 4.089 4.120 0.000 0.000 0.256 85 V C 1.437 177.515 176.094 -0.026 0.000 1.082 85 V CA 1.371 63.636 62.300 -0.059 0.000 1.101 85 V CB -0.374 31.409 31.823 -0.067 0.000 0.693 85 V HN 0.487 nan 8.190 nan 0.000 0.479 86 L N -0.540 120.684 121.223 0.003 0.000 2.529 86 L HA 0.270 4.610 4.340 0.000 0.000 0.223 86 L C 0.655 177.545 176.870 0.033 0.000 1.113 86 L CA 0.180 55.050 54.840 0.050 0.000 0.861 86 L CB -0.013 42.132 42.059 0.143 0.000 1.012 86 L HN 0.154 nan 8.230 nan 0.000 0.461 87 I N -0.075 120.494 120.570 -0.002 0.000 2.337 87 I HA -0.010 4.160 4.170 0.000 0.000 0.291 87 I C 1.293 177.377 176.117 -0.055 0.000 1.046 87 I CA -0.020 61.245 61.300 -0.058 0.000 1.324 87 I CB 1.691 39.599 38.000 -0.154 0.000 1.409 87 I HN -0.102 nan 8.210 nan 0.000 0.494 88 E N 3.141 123.318 120.200 -0.039 0.000 2.122 88 E HA 0.011 4.361 4.350 0.000 0.000 0.190 88 E C 0.587 177.170 176.600 -0.028 0.000 0.977 88 E CA 0.497 56.882 56.400 -0.026 0.000 0.820 88 E CB 0.645 30.337 29.700 -0.013 0.000 0.770 88 E HN 0.697 nan 8.360 nan 0.000 0.462 89 S N -1.424 114.260 115.700 -0.028 0.000 2.570 89 S HA 0.592 5.062 4.470 0.000 0.000 0.270 89 S C -1.424 173.175 174.600 -0.002 0.000 1.149 89 S CA -0.122 58.070 58.200 -0.014 0.000 0.837 89 S CB 1.884 65.090 63.200 0.009 0.000 1.124 89 S HN 0.390 nan 8.310 nan 0.000 0.465 90 S N 1.376 117.086 115.700 0.017 0.000 2.596 90 S HA 0.887 5.357 4.470 0.000 0.000 0.270 90 S C -1.498 173.172 174.600 0.117 0.000 1.155 90 S CA -0.843 57.420 58.200 0.106 0.000 0.827 90 S CB 1.901 65.096 63.200 -0.008 0.000 1.130 90 S HN 0.928 nan 8.310 nan 0.000 0.467 91 E N 0.187 120.489 120.200 0.171 0.000 2.416 91 E HA 0.644 4.994 4.350 0.000 0.000 0.280 91 E C -1.817 174.845 176.600 0.103 0.000 1.055 91 E CA -1.048 55.416 56.400 0.107 0.000 0.825 91 E CB 1.204 30.943 29.700 0.066 0.000 1.312 91 E HN 0.731 nan 8.360 nan 0.000 0.452 92 N N 0.138 118.879 118.700 0.067 0.000 2.732 92 N HA 0.603 5.343 4.740 0.000 0.000 0.259 92 N C -1.287 174.242 175.510 0.032 0.000 1.402 92 N CA -0.920 52.157 53.050 0.046 0.000 0.829 92 N CB 1.840 40.365 38.487 0.063 0.000 1.495 92 N HN 0.822 nan 8.380 nan 0.000 0.511 93 R N -0.942 119.574 120.500 0.027 0.000 2.734 93 R HA 0.605 4.945 4.340 0.000 0.000 0.271 93 R C -1.382 174.938 176.300 0.032 0.000 1.021 93 R CA -0.991 55.123 56.100 0.023 0.000 0.893 93 R CB 1.027 31.335 30.300 0.013 0.000 1.244 93 R HN 0.365 nan 8.270 nan 0.000 0.464 94 I N 3.004 123.591 120.570 0.028 0.000 2.355 94 I HA 0.343 4.513 4.170 0.000 0.000 0.288 94 I C -0.300 175.832 176.117 0.024 0.000 0.999 94 I CA -0.829 60.493 61.300 0.037 0.000 1.163 94 I CB 1.422 39.440 38.000 0.031 0.000 1.316 94 I HN 0.524 nan 8.210 nan 0.000 0.454 95 L N 6.678 127.917 121.223 0.027 0.000 2.295 95 L HA 0.521 4.861 4.340 0.000 0.000 0.285 95 L C -0.331 176.541 176.870 0.003 0.000 1.035 95 L CA -0.647 54.198 54.840 0.008 0.000 0.806 95 L CB 1.446 43.506 42.059 0.002 0.000 1.214 95 L HN 0.306 nan 8.230 nan 0.000 0.426 96 L N 4.462 125.677 121.223 -0.015 0.000 2.276 96 L HA 0.418 4.758 4.340 0.000 0.000 0.286 96 L C -1.987 174.848 176.870 -0.059 0.000 1.024 96 L CA -1.861 52.964 54.840 -0.025 0.000 0.826 96 L CB 1.183 43.228 42.059 -0.023 0.000 1.211 96 L HN 0.363 nan 8.230 nan 0.000 0.422 97 P HA 0.054 nan 4.420 nan 0.000 0.267 97 P C 0.130 177.326 177.300 -0.174 0.000 1.200 97 P CA -0.164 62.869 63.100 -0.113 0.000 0.772 97 P CB 0.469 32.117 31.700 -0.086 0.000 0.855 98 T N -1.774 112.592 114.554 -0.314 0.000 2.788 98 T HA 0.127 4.477 4.350 0.000 0.000 0.287 98 T C 0.852 175.312 174.700 -0.400 0.000 1.007 98 T CA -0.359 61.457 62.100 -0.474 0.000 1.005 98 T CB 0.432 68.662 68.868 -1.064 0.000 1.012 98 T HN 0.442 nan 8.240 nan 0.000 0.530 99 D N -0.596 119.628 120.400 -0.293 0.000 2.378 99 D HA -0.017 4.623 4.640 0.000 0.000 0.227 99 D C 0.668 176.966 176.300 -0.003 0.000 1.012 99 D CA 0.141 54.084 54.000 -0.095 0.000 0.905 99 D CB -0.733 40.073 40.800 0.010 0.000 0.895 99 D HN 0.672 nan 8.370 nan 0.000 0.532 100 F N -1.676 118.275 119.950 0.002 0.000 2.698 100 F HA 0.453 4.980 4.527 0.000 0.000 0.304 100 F C 0.295 176.094 175.800 -0.000 0.000 1.108 100 F CA -1.342 56.659 58.000 0.000 0.000 1.263 100 F CB -0.325 38.674 39.000 -0.001 0.000 1.013 100 F HN -0.078 nan 8.300 nan 0.000 0.532 101 S N 2.090 117.702 115.700 -0.147 0.000 2.452 101 S HA 0.371 4.841 4.470 0.000 0.000 0.284 101 S C -1.425 173.164 174.600 -0.019 0.000 1.171 101 S CA -1.213 56.931 58.200 -0.092 0.000 1.064 101 S CB 1.059 64.154 63.200 -0.176 0.000 0.967 101 S HN -0.016 nan 8.310 nan 0.000 0.484 102 P HA -0.049 nan 4.420 nan 0.000 0.217 102 P C -0.108 177.192 177.300 -0.000 0.000 1.148 102 P CA 0.583 63.692 63.100 0.016 0.000 0.828 102 P CB 0.140 31.854 31.700 0.024 0.000 0.783 103 L N 0.615 121.831 121.223 -0.011 0.000 2.259 103 L HA 0.374 4.714 4.340 0.000 0.000 0.288 103 L C 0.497 177.349 176.870 -0.029 0.000 1.051 103 L CA -0.291 54.539 54.840 -0.016 0.000 0.824 103 L CB -0.622 41.428 42.059 -0.014 0.000 1.206 103 L HN -0.017 nan 8.230 nan 0.000 0.429 104 R N 0.000 120.486 120.500 -0.024 0.000 2.786 104 R HA 0.000 4.340 4.340 0.000 0.000 0.208 104 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 104 R CB 0.000 30.272 30.300 -0.046 0.000 0.687 104 R HN 0.000 nan 8.270 nan 0.000 0.535