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 2h2c_1_A DATA FIRST_RESID 14 DATA SEQUENCE GSHMIWEQHT VTLHRAPGFG FGIAISGGRD NPHFQSGETS IVISDVLKGG DATA SEQUENCE PAEGQLQEND RVAMVNGVSM DNVEHAFAVQ QLRKSGKNAK ITIRRKKGGG DATA SEQUENCE WRRTTWV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.948 3.960 -0.020 0.000 0.244 14 G C 0.000 174.846 174.900 -0.090 0.000 0.946 14 G CA 0.000 45.082 45.100 -0.029 0.000 0.502 15 S N -1.181 114.428 115.700 -0.151 0.000 2.570 15 S HA 0.633 5.091 4.470 -0.020 0.000 0.270 15 S C -0.885 173.579 174.600 -0.227 0.000 1.149 15 S CA -0.926 57.171 58.200 -0.172 0.000 0.837 15 S CB 1.267 64.411 63.200 -0.092 0.000 1.124 15 S HN 0.851 nan 8.310 nan 0.000 0.465 16 H N 1.629 120.645 119.070 -0.090 0.000 2.871 16 H HA 0.261 4.805 4.556 -0.020 0.000 0.355 16 H C 0.583 175.794 175.328 -0.195 0.000 1.092 16 H CA -0.015 55.964 56.048 -0.114 0.000 1.420 16 H CB 0.294 30.015 29.762 -0.068 0.000 1.400 16 H HN 0.412 nan 8.280 nan 0.000 0.604 17 M N 3.644 123.151 119.600 -0.155 0.000 2.249 17 M HA 0.138 4.607 4.480 -0.020 0.000 0.340 17 M C 0.242 176.181 176.300 -0.602 0.000 1.166 17 M CA 0.500 55.497 55.300 -0.506 0.000 1.115 17 M CB -0.493 31.659 32.600 -0.747 0.000 1.606 17 M HN 0.593 nan 8.290 nan 0.000 0.448 18 I N -1.124 119.019 120.570 -0.713 0.000 3.042 18 I HA 0.679 4.837 4.170 -0.020 0.000 0.310 18 I C -1.692 174.044 176.117 -0.635 0.000 1.117 18 I CA -0.869 60.157 61.300 -0.456 0.000 1.003 18 I CB 2.851 40.763 38.000 -0.147 0.000 1.228 18 I HN 0.577 nan 8.210 nan 0.000 0.443 19 W N 2.382 123.672 121.300 -0.016 0.000 2.587 19 W HA 0.417 5.070 4.660 -0.012 0.000 0.324 19 W C -0.988 175.508 176.519 -0.037 0.000 1.008 19 W CA -0.326 57.008 57.345 -0.018 0.000 1.265 19 W CB 1.829 31.277 29.460 -0.020 0.000 1.328 19 W HN 0.547 nan 8.180 nan 0.000 0.432 20 E N 2.086 122.359 120.200 0.121 0.000 2.259 20 E HA 0.073 4.411 4.350 -0.020 0.000 0.281 20 E C -0.146 176.383 176.600 -0.118 0.000 1.037 20 E CA -0.163 56.223 56.400 -0.024 0.000 0.854 20 E CB 1.702 31.391 29.700 -0.019 0.000 1.051 20 E HN 0.303 nan 8.360 nan 0.000 0.409 21 Q N 3.553 123.223 119.800 -0.216 0.000 2.274 21 Q HA 0.111 4.439 4.340 -0.020 0.000 0.256 21 Q C -1.025 174.731 176.000 -0.407 0.000 0.927 21 Q CA -0.339 55.354 55.803 -0.184 0.000 0.939 21 Q CB 0.632 29.315 28.738 -0.092 0.000 1.201 21 Q HN 0.537 nan 8.270 nan 0.000 0.426 22 H N 2.389 121.469 119.070 0.016 0.000 2.679 22 H HA 0.344 4.888 4.556 -0.020 0.000 0.360 22 H C -0.984 174.338 175.328 -0.009 0.000 1.105 22 H CA -0.593 55.457 56.048 0.004 0.000 1.196 22 H CB 2.219 31.983 29.762 0.003 0.000 1.636 22 H HN 0.552 nan 8.280 nan 0.000 0.531 23 T N 3.205 117.818 114.554 0.098 0.000 2.779 23 T HA 0.433 4.771 4.350 -0.020 0.000 0.280 23 T C 0.296 175.013 174.700 0.027 0.000 0.987 23 T CA -0.719 61.404 62.100 0.039 0.000 0.966 23 T CB 1.034 69.910 68.868 0.012 0.000 0.933 23 T HN 0.466 nan 8.240 nan 0.000 0.442 24 V N 0.853 120.760 119.914 -0.011 0.000 3.001 24 V HA 0.886 4.994 4.120 -0.020 0.000 0.314 24 V C -0.529 175.513 176.094 -0.086 0.000 1.099 24 V CA -0.808 61.467 62.300 -0.043 0.000 0.989 24 V CB 2.274 34.062 31.823 -0.058 0.000 1.040 24 V HN 0.743 nan 8.190 nan 0.000 0.434 25 T N 4.777 119.263 114.554 -0.112 0.000 2.809 25 T HA 0.621 4.959 4.350 -0.020 0.000 0.296 25 T C -0.341 174.141 174.700 -0.364 0.000 1.015 25 T CA -0.234 61.760 62.100 -0.176 0.000 0.954 25 T CB 0.642 69.460 68.868 -0.083 0.000 0.950 25 T HN 0.652 nan 8.240 nan 0.000 0.450 26 L N 4.259 125.273 121.223 -0.348 0.000 2.357 26 L HA 0.543 4.871 4.340 -0.020 0.000 0.273 26 L C 0.182 176.913 176.870 -0.232 0.000 1.080 26 L CA -1.067 53.587 54.840 -0.310 0.000 0.803 26 L CB 0.705 42.687 42.059 -0.129 0.000 1.174 26 L HN 0.560 nan 8.230 nan 0.000 0.443 27 H N 2.038 121.264 119.070 0.260 0.000 2.495 27 H HA 0.410 4.954 4.556 -0.019 0.000 0.348 27 H C -0.563 174.880 175.328 0.191 0.000 1.113 27 H CA -0.860 55.337 56.048 0.249 0.000 1.195 27 H CB 1.253 31.089 29.762 0.122 0.000 1.521 27 H HN 0.454 nan 8.280 nan 0.000 0.509 28 R N 1.149 121.716 120.500 0.112 0.000 2.537 28 R HA 0.449 4.777 4.340 -0.020 0.000 0.280 28 R C 0.000 176.294 176.300 -0.010 0.000 1.058 28 R CA -0.181 55.801 56.100 -0.198 0.000 1.057 28 R CB 0.545 30.590 30.300 -0.425 0.000 0.973 28 R HN 0.622 nan 8.270 nan 0.000 0.438 29 A N 4.622 127.463 122.820 0.035 0.000 2.340 29 A HA 0.517 4.825 4.320 -0.020 0.000 0.331 29 A C -2.316 175.302 177.584 0.057 0.000 1.140 29 A CA -2.107 50.005 52.037 0.125 0.000 0.801 29 A CB 0.853 20.030 19.000 0.295 0.000 1.234 29 A HN 0.424 nan 8.150 nan 0.000 0.469 30 P HA 0.249 nan 4.420 nan 0.000 0.263 30 P C 1.027 178.124 177.300 -0.339 0.000 1.195 30 P CA 1.998 65.025 63.100 -0.121 0.000 0.762 30 P CB 0.561 32.208 31.700 -0.089 0.000 0.799 31 G N 1.912 110.504 108.800 -0.347 0.000 2.184 31 G HA2 -0.323 3.625 3.960 -0.020 0.000 0.264 31 G HA3 -0.323 3.625 3.960 -0.020 0.000 0.264 31 G C 0.462 174.997 174.900 -0.608 0.000 0.975 31 G CA -0.003 44.788 45.100 -0.516 0.000 0.642 31 G HN 0.449 nan 8.290 nan 0.000 0.536 32 F N 0.251 120.175 119.950 -0.043 0.000 2.778 32 F HA 0.477 4.992 4.527 -0.020 0.000 0.314 32 F C 2.038 177.805 175.800 -0.056 0.000 1.073 32 F CA 0.676 58.656 58.000 -0.033 0.000 1.218 32 F CB -0.017 38.973 39.000 -0.016 0.000 1.037 32 F HN 0.848 nan 8.300 nan 0.000 0.594 33 G N 1.149 109.958 108.800 0.016 0.000 2.547 33 G HA2 -0.356 3.592 3.960 -0.020 0.000 0.271 33 G HA3 -0.356 3.592 3.960 -0.020 0.000 0.271 33 G C 0.563 175.362 174.900 -0.169 0.000 1.209 33 G CA 0.415 45.424 45.100 -0.152 0.000 0.959 33 G HN 0.122 nan 8.290 nan 0.000 0.563 34 F N 2.441 122.428 119.950 0.061 0.000 2.710 34 F HA 0.367 4.882 4.527 -0.019 0.000 0.298 34 F C 2.389 178.210 175.800 0.035 0.000 1.137 34 F CA 1.548 59.570 58.000 0.037 0.000 1.444 34 F CB -0.160 38.843 39.000 0.005 0.000 1.111 34 F HN 1.748 nan 8.300 nan 0.000 0.580 35 G N 1.650 110.565 108.800 0.192 0.000 2.198 35 G HA2 -0.282 3.666 3.960 -0.020 0.000 0.257 35 G HA3 -0.282 3.666 3.960 -0.020 0.000 0.257 35 G C 0.077 175.034 174.900 0.095 0.000 1.042 35 G CA 0.377 45.552 45.100 0.124 0.000 0.791 35 G HN 0.504 nan 8.290 nan 0.000 0.502 36 I N -3.129 117.511 120.570 0.116 0.000 2.730 36 I HA 0.892 5.051 4.170 -0.020 0.000 0.298 36 I C 0.054 176.219 176.117 0.080 0.000 1.089 36 I CA -1.360 59.988 61.300 0.080 0.000 1.041 36 I CB 2.400 40.437 38.000 0.063 0.000 1.235 36 I HN 0.408 nan 8.210 nan 0.000 0.423 37 A N 6.269 129.128 122.820 0.066 0.000 2.288 37 A HA 0.771 5.079 4.320 -0.020 0.000 0.320 37 A C -0.553 177.077 177.584 0.077 0.000 1.217 37 A CA -0.536 51.544 52.037 0.073 0.000 0.840 37 A CB 0.643 19.683 19.000 0.066 0.000 1.179 37 A HN 0.558 nan 8.150 nan 0.000 0.504 38 I N 2.262 122.893 120.570 0.101 0.000 2.336 38 I HA 0.495 4.653 4.170 -0.020 0.000 0.292 38 I C 0.421 176.684 176.117 0.244 0.000 0.991 38 I CA 0.142 61.514 61.300 0.119 0.000 1.227 38 I CB 0.786 38.813 38.000 0.046 0.000 1.366 38 I HN 0.578 nan 8.210 nan 0.000 0.466 39 S N 2.677 118.489 115.700 0.187 0.000 2.811 39 S HA 0.937 5.396 4.470 -0.020 0.000 0.311 39 S C 0.119 174.806 174.600 0.146 0.000 1.152 39 S CA -0.071 58.213 58.200 0.139 0.000 0.864 39 S CB 2.034 65.254 63.200 0.034 0.000 1.226 39 S HN 1.165 nan 8.310 nan 0.000 0.541 40 G N -0.588 108.235 108.800 0.039 0.000 2.741 40 G HA2 0.396 4.344 3.960 -0.020 0.000 0.222 40 G HA3 0.396 4.344 3.960 -0.020 0.000 0.222 40 G C 0.127 175.090 174.900 0.106 0.000 1.364 40 G CA -0.310 44.818 45.100 0.046 0.000 0.866 40 G HN 2.162 nan 8.290 nan 0.000 0.555 41 G N -2.000 106.843 108.800 0.071 0.000 2.428 41 G HA2 0.482 4.430 3.960 -0.020 0.000 0.681 41 G HA3 0.482 4.430 3.960 -0.020 0.000 0.681 41 G C 0.526 175.445 174.900 0.031 0.000 1.340 41 G CA 0.594 45.742 45.100 0.079 0.000 0.915 41 G HN 2.157 nan 8.290 nan 0.000 0.645 42 R N -0.535 119.977 120.500 0.021 0.000 2.189 42 R HA 0.009 4.337 4.340 -0.020 0.000 0.223 42 R C 1.211 177.513 176.300 0.003 0.000 1.092 42 R CA 2.069 58.170 56.100 0.002 0.000 0.989 42 R CB -0.113 30.179 30.300 -0.013 0.000 0.876 42 R HN 0.497 nan 8.270 nan 0.000 0.457 43 D N -0.595 119.813 120.400 0.014 0.000 2.388 43 D HA 0.012 4.640 4.640 -0.020 0.000 0.221 43 D C -0.462 175.832 176.300 -0.010 0.000 1.133 43 D CA -0.362 53.645 54.000 0.011 0.000 0.831 43 D CB 0.031 40.847 40.800 0.027 0.000 0.962 43 D HN 0.258 nan 8.370 nan 0.000 0.502 44 N N 0.806 119.485 118.700 -0.035 0.000 2.679 44 N HA 0.157 4.885 4.740 -0.020 0.000 0.240 44 N C -3.003 172.423 175.510 -0.141 0.000 1.537 44 N CA -0.939 52.042 53.050 -0.115 0.000 0.793 44 N CB 1.063 39.464 38.487 -0.144 0.000 1.391 44 N HN -0.131 nan 8.380 nan 0.000 0.524 45 P HA 0.073 nan 4.420 nan 0.000 0.274 45 P C -0.397 176.795 177.300 -0.180 0.000 1.237 45 P CA -0.023 63.027 63.100 -0.083 0.000 0.793 45 P CB 0.540 32.229 31.700 -0.019 0.000 0.977 46 H N 1.866 120.845 119.070 -0.153 0.000 3.004 46 H HA -0.010 4.534 4.556 -0.021 0.000 0.316 46 H C 0.596 175.886 175.328 -0.063 0.000 1.014 46 H CA 0.281 56.238 56.048 -0.151 0.000 1.454 46 H CB 0.234 29.965 29.762 -0.052 0.000 1.472 46 H HN 0.240 nan 8.280 nan 0.000 0.571 47 F N 2.823 122.577 119.950 -0.327 0.000 2.250 47 F HA -0.198 4.317 4.527 -0.020 0.000 0.301 47 F C 2.671 178.461 175.800 -0.018 0.000 1.077 47 F CA 1.273 59.180 58.000 -0.156 0.000 1.348 47 F CB -0.255 38.632 39.000 -0.187 0.000 1.040 47 F HN 0.628 nan 8.300 nan 0.000 0.509 48 Q N -0.470 119.507 119.800 0.295 0.000 2.226 48 Q HA -0.075 4.253 4.340 -0.020 0.000 0.199 48 Q C 2.135 178.288 176.000 0.255 0.000 0.945 48 Q CA 1.349 57.332 55.803 0.299 0.000 0.861 48 Q CB 0.115 29.047 28.738 0.324 0.000 0.953 48 Q HN 0.402 nan 8.270 nan 0.000 0.490 49 S N -2.173 113.720 115.700 0.322 0.000 2.497 49 S HA 0.255 4.713 4.470 -0.020 0.000 0.218 49 S C 1.411 176.076 174.600 0.109 0.000 1.023 49 S CA 0.575 58.854 58.200 0.133 0.000 0.913 49 S CB 0.864 64.070 63.200 0.011 0.000 0.800 49 S HN 0.577 nan 8.310 nan 0.000 0.505 50 G N 1.162 110.047 108.800 0.142 0.000 2.179 50 G HA2 -0.308 3.640 3.960 -0.020 0.000 0.260 50 G HA3 -0.308 3.640 3.960 -0.020 0.000 0.260 50 G C -0.079 174.857 174.900 0.060 0.000 0.977 50 G CA 0.316 45.470 45.100 0.090 0.000 0.641 50 G HN 0.765 nan 8.290 nan 0.000 0.533 51 E N 1.527 121.764 120.200 0.062 0.000 2.480 51 E HA 0.397 4.735 4.350 -0.020 0.000 0.258 51 E C 1.633 178.247 176.600 0.024 0.000 0.984 51 E CA 1.046 57.461 56.400 0.026 0.000 0.930 51 E CB 0.496 30.194 29.700 -0.002 0.000 0.936 51 E HN 0.534 nan 8.360 nan 0.000 0.466 52 T N 0.366 114.921 114.554 0.003 0.000 3.069 52 T HA 0.185 4.523 4.350 -0.020 0.000 0.252 52 T C 0.453 175.153 174.700 0.000 0.000 1.053 52 T CA -0.310 61.789 62.100 -0.000 0.000 0.964 52 T CB 0.102 68.966 68.868 -0.007 0.000 1.005 52 T HN 0.221 nan 8.240 nan 0.000 0.532 53 S N 2.508 118.203 115.700 -0.009 0.000 2.563 53 S HA 0.223 4.681 4.470 -0.020 0.000 0.284 53 S C 0.583 175.194 174.600 0.019 0.000 1.331 53 S CA -0.512 57.682 58.200 -0.010 0.000 1.047 53 S CB 0.049 63.231 63.200 -0.030 0.000 0.859 53 S HN 0.319 nan 8.310 nan 0.000 0.514 54 I N 3.021 123.608 120.570 0.027 0.000 2.618 54 I HA 0.118 4.276 4.170 -0.020 0.000 0.284 54 I C 0.169 176.309 176.117 0.039 0.000 1.146 54 I CA 0.398 61.728 61.300 0.049 0.000 1.425 54 I CB -0.350 37.676 38.000 0.043 0.000 1.383 54 I HN 0.241 nan 8.210 nan 0.000 0.562 55 V N 6.832 126.779 119.914 0.055 0.000 2.709 55 V HA 0.352 4.460 4.120 -0.020 0.000 0.308 55 V C 0.144 176.270 176.094 0.052 0.000 1.062 55 V CA -0.790 61.539 62.300 0.049 0.000 0.901 55 V CB 2.691 34.545 31.823 0.053 0.000 1.003 55 V HN 0.341 nan 8.190 nan 0.000 0.425 56 I N 4.212 124.807 120.570 0.041 0.000 2.389 56 I HA 0.105 4.263 4.170 -0.020 0.000 0.295 56 I C 1.493 177.637 176.117 0.045 0.000 1.117 56 I CA 0.625 61.948 61.300 0.039 0.000 1.317 56 I CB 0.632 38.647 38.000 0.026 0.000 1.431 56 I HN 0.852 nan 8.210 nan 0.000 0.521 57 S N 3.016 118.748 115.700 0.053 0.000 2.503 57 S HA 0.122 4.580 4.470 -0.020 0.000 0.217 57 S C 0.453 175.081 174.600 0.046 0.000 0.999 57 S CA -0.155 58.078 58.200 0.054 0.000 0.914 57 S CB 0.480 63.716 63.200 0.060 0.000 0.782 57 S HN 0.672 nan 8.310 nan 0.000 0.520 58 D N -0.585 119.840 120.400 0.042 0.000 2.648 58 D HA 0.540 5.169 4.640 -0.020 0.000 0.244 58 D C -1.923 174.395 176.300 0.030 0.000 1.244 58 D CA -0.433 53.588 54.000 0.035 0.000 0.772 58 D CB 2.274 43.097 40.800 0.038 0.000 1.379 58 D HN -0.025 nan 8.370 nan 0.000 0.428 59 V N 2.117 122.042 119.914 0.019 0.000 2.686 59 V HA 0.385 4.493 4.120 -0.020 0.000 0.306 59 V C 0.048 176.140 176.094 -0.004 0.000 1.065 59 V CA -0.812 61.494 62.300 0.009 0.000 0.894 59 V CB 1.872 33.694 31.823 -0.002 0.000 1.004 59 V HN 0.511 nan 8.190 nan 0.000 0.424 60 L N 3.800 125.017 121.223 -0.010 0.000 2.410 60 L HA 0.264 4.592 4.340 -0.020 0.000 0.273 60 L C 0.432 177.245 176.870 -0.094 0.000 1.144 60 L CA -0.478 54.336 54.840 -0.044 0.000 0.863 60 L CB 0.604 42.634 42.059 -0.049 0.000 1.140 60 L HN 0.588 nan 8.230 nan 0.000 0.463 61 K N 2.651 122.998 120.400 -0.087 0.000 2.437 61 K HA 0.072 4.380 4.320 -0.020 0.000 0.277 61 K C 0.925 177.425 176.600 -0.166 0.000 1.073 61 K CA 0.995 57.225 56.287 -0.095 0.000 1.105 61 K CB -0.121 32.342 32.500 -0.063 0.000 0.881 61 K HN 0.798 nan 8.250 nan 0.000 0.475 62 G N 2.190 110.906 108.800 -0.140 0.000 2.225 62 G HA2 -0.258 3.690 3.960 -0.020 0.000 0.267 62 G HA3 -0.258 3.690 3.960 -0.020 0.000 0.267 62 G C 0.553 175.297 174.900 -0.260 0.000 1.024 62 G CA 0.230 45.234 45.100 -0.161 0.000 0.784 62 G HN 0.845 nan 8.290 nan 0.000 0.507 63 G N -0.824 107.816 108.800 -0.267 0.000 2.537 63 G HA2 0.643 4.591 3.960 -0.020 0.000 0.297 63 G HA3 0.643 4.591 3.960 -0.020 0.000 0.297 63 G C -0.495 174.346 174.900 -0.098 0.000 1.310 63 G CA -0.424 44.507 45.100 -0.281 0.000 1.027 63 G HN 0.051 nan 8.290 nan 0.000 0.505 64 P HA -0.148 nan 4.420 nan 0.000 0.217 64 P C 1.642 178.955 177.300 0.022 0.000 1.148 64 P CA 2.166 65.296 63.100 0.050 0.000 0.834 64 P CB 0.220 32.002 31.700 0.137 0.000 0.783 65 A N -1.229 121.596 122.820 0.010 0.000 2.238 65 A HA 0.022 4.330 4.320 -0.020 0.000 0.210 65 A C 0.997 178.564 177.584 -0.029 0.000 1.179 65 A CA -0.044 51.988 52.037 -0.010 0.000 0.827 65 A CB -0.811 18.190 19.000 0.001 0.000 0.856 65 A HN 0.096 nan 8.150 nan 0.000 0.488 66 E N -0.093 120.085 120.200 -0.037 0.000 2.652 66 E HA 0.282 4.620 4.350 -0.020 0.000 0.255 66 E C 1.295 177.872 176.600 -0.039 0.000 0.952 66 E CA 1.265 57.639 56.400 -0.043 0.000 0.947 66 E CB -0.263 29.405 29.700 -0.053 0.000 0.912 66 E HN 0.789 nan 8.360 nan 0.000 0.489 67 G N 3.593 112.368 108.800 -0.042 0.000 2.184 67 G HA2 -0.356 3.592 3.960 -0.020 0.000 0.264 67 G HA3 -0.356 3.592 3.960 -0.020 0.000 0.264 67 G C 0.777 175.640 174.900 -0.063 0.000 0.975 67 G CA 0.750 45.822 45.100 -0.047 0.000 0.642 67 G HN 0.586 nan 8.290 nan 0.000 0.536 68 Q N -1.283 118.479 119.800 -0.063 0.000 2.580 68 Q HA 0.440 4.768 4.340 -0.020 0.000 0.239 68 Q C 1.059 177.005 176.000 -0.090 0.000 0.873 68 Q CA 0.292 56.047 55.803 -0.079 0.000 0.951 68 Q CB 0.729 29.431 28.738 -0.060 0.000 1.172 68 Q HN 0.502 nan 8.270 nan 0.000 0.616 69 L N 0.996 122.182 121.223 -0.061 0.000 2.319 69 L HA 0.470 4.799 4.340 -0.020 0.000 0.267 69 L C -0.612 176.237 176.870 -0.035 0.000 1.011 69 L CA -0.640 54.172 54.840 -0.046 0.000 0.818 69 L CB 1.982 44.023 42.059 -0.030 0.000 1.316 69 L HN 0.023 nan 8.230 nan 0.000 0.432 70 Q N 0.530 120.317 119.800 -0.021 0.000 2.423 70 Q HA 0.256 4.584 4.340 -0.020 0.000 0.278 70 Q C -1.077 174.927 176.000 0.007 0.000 1.097 70 Q CA -0.845 54.951 55.803 -0.011 0.000 0.809 70 Q CB 3.066 31.795 28.738 -0.016 0.000 1.391 70 Q HN 0.495 nan 8.270 nan 0.000 0.428 71 E N 1.743 121.949 120.200 0.010 0.000 2.608 71 E HA -0.213 4.125 4.350 -0.020 0.000 0.259 71 E C -0.340 176.275 176.600 0.025 0.000 0.951 71 E CA 0.684 57.097 56.400 0.021 0.000 0.945 71 E CB 0.195 29.907 29.700 0.021 0.000 0.916 71 E HN 0.644 nan 8.360 nan 0.000 0.477 72 N N 1.840 120.561 118.700 0.034 0.000 2.980 72 N HA -0.161 4.567 4.740 -0.020 0.000 0.219 72 N C -1.138 174.405 175.510 0.056 0.000 0.883 72 N CA 1.144 54.217 53.050 0.038 0.000 1.018 72 N CB -1.215 37.288 38.487 0.027 0.000 1.041 72 N HN 0.552 nan 8.380 nan 0.000 0.592 73 D N 1.730 122.162 120.400 0.053 0.000 2.493 73 D HA 0.041 4.669 4.640 -0.020 0.000 0.240 73 D C 0.813 177.149 176.300 0.060 0.000 1.142 73 D CA 0.590 54.631 54.000 0.068 0.000 0.872 73 D CB 0.447 41.277 40.800 0.050 0.000 1.173 73 D HN 0.134 nan 8.370 nan 0.000 0.467 74 R N 1.353 121.894 120.500 0.069 0.000 2.297 74 R HA 0.352 4.680 4.340 -0.020 0.000 0.308 74 R C -0.561 175.748 176.300 0.016 0.000 1.029 74 R CA -0.781 55.338 56.100 0.032 0.000 0.929 74 R CB 1.144 31.446 30.300 0.003 0.000 1.046 74 R HN 0.156 nan 8.270 nan 0.000 0.461 75 V N 3.209 123.127 119.914 0.007 0.000 2.408 75 V HA 0.136 4.244 4.120 -0.020 0.000 0.267 75 V C 0.901 176.989 176.094 -0.011 0.000 1.047 75 V CA 0.188 62.487 62.300 -0.003 0.000 0.937 75 V CB 1.003 32.822 31.823 -0.006 0.000 0.999 75 V HN 1.012 nan 8.190 nan 0.000 0.472 76 A N 4.944 127.755 122.820 -0.016 0.000 2.014 76 A HA 0.502 4.810 4.320 -0.020 0.000 0.210 76 A C 0.665 178.241 177.584 -0.013 0.000 1.188 76 A CA 0.459 52.483 52.037 -0.023 0.000 0.731 76 A CB 0.255 19.236 19.000 -0.032 0.000 0.858 76 A HN 0.695 nan 8.150 nan 0.000 0.464 77 M N -0.340 119.251 119.600 -0.015 0.000 2.414 77 M HA 0.485 4.953 4.480 -0.020 0.000 0.287 77 M C -2.430 173.849 176.300 -0.036 0.000 1.181 77 M CA -0.342 54.950 55.300 -0.014 0.000 0.933 77 M CB 2.366 34.957 32.600 -0.015 0.000 1.732 77 M HN -0.128 nan 8.290 nan 0.000 0.486 78 V N 5.064 124.953 119.914 -0.042 0.000 2.443 78 V HA 0.427 4.535 4.120 -0.020 0.000 0.293 78 V C -0.286 175.766 176.094 -0.071 0.000 1.021 78 V CA -0.753 61.498 62.300 -0.081 0.000 0.848 78 V CB 1.595 33.351 31.823 -0.112 0.000 0.998 78 V HN 1.036 nan 8.190 nan 0.000 0.424 79 N N 4.108 122.764 118.700 -0.074 0.000 2.714 79 N HA -0.220 4.508 4.740 -0.020 0.000 0.252 79 N C 1.232 176.723 175.510 -0.031 0.000 1.014 79 N CA 1.495 54.513 53.050 -0.053 0.000 0.735 79 N CB -0.938 37.514 38.487 -0.058 0.000 0.924 79 N HN 1.565 nan 8.380 nan 0.000 0.540 80 G N -2.820 105.966 108.800 -0.023 0.000 2.184 80 G HA2 -0.334 3.615 3.960 -0.020 0.000 0.264 80 G HA3 -0.334 3.615 3.960 -0.020 0.000 0.264 80 G C 0.038 174.942 174.900 0.005 0.000 0.975 80 G CA 0.409 45.504 45.100 -0.008 0.000 0.642 80 G HN 0.513 nan 8.290 nan 0.000 0.536 81 V N 1.476 121.395 119.914 0.009 0.000 2.370 81 V HA 0.643 4.751 4.120 -0.020 0.000 0.279 81 V C 1.027 177.161 176.094 0.065 0.000 1.029 81 V CA 0.036 62.366 62.300 0.050 0.000 0.870 81 V CB 1.469 33.325 31.823 0.055 0.000 0.984 81 V HN 0.561 nan 8.190 nan 0.000 0.451 82 S N 5.415 121.157 115.700 0.070 0.000 2.560 82 S HA 0.145 4.603 4.470 -0.020 0.000 0.284 82 S C 0.896 175.553 174.600 0.095 0.000 1.327 82 S CA -0.281 57.949 58.200 0.051 0.000 1.055 82 S CB 0.296 63.508 63.200 0.020 0.000 0.868 82 S HN 0.619 nan 8.310 nan 0.000 0.506 83 M N 2.581 122.217 119.600 0.060 0.000 2.383 83 M HA 0.184 4.652 4.480 -0.020 0.000 0.247 83 M C 0.126 176.440 176.300 0.023 0.000 1.117 83 M CA -0.143 55.203 55.300 0.076 0.000 0.995 83 M CB -1.141 31.491 32.600 0.052 0.000 1.480 83 M HN 0.606 nan 8.290 nan 0.000 0.485 84 D N 2.734 123.130 120.400 -0.007 0.000 2.426 84 D HA -0.060 4.568 4.640 -0.020 0.000 0.261 84 D C 0.757 177.027 176.300 -0.049 0.000 1.245 84 D CA 0.935 54.914 54.000 -0.036 0.000 0.917 84 D CB -0.053 40.720 40.800 -0.045 0.000 1.123 84 D HN 0.391 nan 8.370 nan 0.000 0.508 85 N N 2.396 121.070 118.700 -0.044 0.000 2.735 85 N HA -0.224 4.504 4.740 -0.020 0.000 0.248 85 N C -0.215 175.254 175.510 -0.067 0.000 1.083 85 N CA 0.476 53.496 53.050 -0.050 0.000 0.703 85 N CB -0.665 37.787 38.487 -0.057 0.000 1.005 85 N HN 0.279 nan 8.380 nan 0.000 0.550 86 V N -2.161 117.724 119.914 -0.050 0.000 2.997 86 V HA 0.489 4.597 4.120 -0.020 0.000 0.311 86 V C 0.699 176.797 176.094 0.007 0.000 1.066 86 V CA -0.676 61.578 62.300 -0.078 0.000 1.039 86 V CB 1.686 33.501 31.823 -0.013 0.000 1.081 86 V HN 0.100 nan 8.190 nan 0.000 0.467 87 E N 0.275 120.486 120.200 0.018 0.000 2.374 87 E HA 0.133 4.471 4.350 -0.020 0.000 0.260 87 E C 0.655 177.346 176.600 0.151 0.000 1.101 87 E CA -0.005 56.444 56.400 0.082 0.000 0.907 87 E CB 0.851 30.593 29.700 0.069 0.000 1.014 87 E HN 0.935 nan 8.360 nan 0.000 0.427 88 H N 1.847 120.951 119.070 0.057 0.000 2.290 88 H HA -0.176 4.367 4.556 -0.022 0.000 0.298 88 H C 1.820 177.191 175.328 0.073 0.000 1.087 88 H CA 2.491 58.570 56.048 0.051 0.000 1.291 88 H CB -0.092 29.683 29.762 0.021 0.000 1.369 88 H HN 0.583 nan 8.280 nan 0.000 0.492 89 A N -0.321 122.528 122.820 0.048 0.000 1.972 89 A HA -0.138 4.170 4.320 -0.020 0.000 0.219 89 A C 2.364 179.954 177.584 0.010 0.000 1.169 89 A CA 1.406 53.442 52.037 -0.002 0.000 0.635 89 A CB -1.184 17.861 19.000 0.076 0.000 0.810 89 A HN 0.598 nan 8.150 nan 0.000 0.446 90 F N 0.813 120.727 119.950 -0.060 0.000 2.146 90 F HA 0.012 4.534 4.527 -0.008 0.000 0.298 90 F C 2.496 178.254 175.800 -0.070 0.000 1.096 90 F CA 1.138 59.109 58.000 -0.049 0.000 1.275 90 F CB -0.363 38.620 39.000 -0.029 0.000 1.008 90 F HN 0.247 nan 8.300 nan 0.000 0.480 91 A N 0.007 122.846 122.820 0.032 0.000 1.883 91 A HA -0.155 4.153 4.320 -0.020 0.000 0.217 91 A C 2.294 179.768 177.584 -0.184 0.000 1.186 91 A CA 2.103 54.088 52.037 -0.088 0.000 0.624 91 A CB -1.433 17.546 19.000 -0.035 0.000 0.822 91 A HN 0.274 nan 8.150 nan 0.000 0.444 92 V N 0.101 119.878 119.914 -0.228 0.000 2.287 92 V HA -0.313 3.795 4.120 -0.020 0.000 0.248 92 V C 2.796 178.805 176.094 -0.141 0.000 1.053 92 V CA 2.503 64.687 62.300 -0.194 0.000 1.027 92 V CB -0.808 30.870 31.823 -0.242 0.000 0.646 92 V HN 0.780 nan 8.190 nan 0.000 0.447 93 Q N -0.357 119.341 119.800 -0.171 0.000 2.119 93 Q HA -0.197 4.131 4.340 -0.020 0.000 0.201 93 Q C 2.205 178.079 176.000 -0.208 0.000 0.972 93 Q CA 1.642 57.346 55.803 -0.165 0.000 0.847 93 Q CB -0.313 28.328 28.738 -0.161 0.000 0.903 93 Q HN 0.563 nan 8.270 nan 0.000 0.433 94 Q N -0.153 119.452 119.800 -0.325 0.000 2.079 94 Q HA -0.079 4.249 4.340 -0.020 0.000 0.200 94 Q C 2.207 178.112 176.000 -0.158 0.000 0.974 94 Q CA 1.249 56.873 55.803 -0.299 0.000 0.840 94 Q CB -0.196 28.305 28.738 -0.395 0.000 0.898 94 Q HN 0.443 nan 8.270 nan 0.000 0.430 95 L N 0.081 121.229 121.223 -0.125 0.000 2.023 95 L HA -0.119 4.209 4.340 -0.020 0.000 0.205 95 L C 2.734 179.664 176.870 0.100 0.000 1.073 95 L CA 1.126 55.935 54.840 -0.052 0.000 0.745 95 L CB -0.449 41.581 42.059 -0.049 0.000 0.900 95 L HN 0.149 nan 8.230 nan 0.000 0.435 96 R N 1.420 121.955 120.500 0.057 0.000 2.117 96 R HA -0.222 4.106 4.340 -0.020 0.000 0.243 96 R C 2.131 178.468 176.300 0.061 0.000 1.143 96 R CA 1.962 58.105 56.100 0.072 0.000 0.968 96 R CB -0.137 30.170 30.300 0.011 0.000 0.863 96 R HN 0.436 nan 8.270 nan 0.000 0.444 97 K N -0.068 120.343 120.400 0.019 0.000 2.459 97 K HA 0.100 4.408 4.320 -0.020 0.000 0.193 97 K C -0.011 176.615 176.600 0.043 0.000 1.030 97 K CA 0.275 56.568 56.287 0.010 0.000 1.026 97 K CB 0.285 32.766 32.500 -0.032 0.000 0.809 97 K HN -0.082 nan 8.250 nan 0.000 0.504 98 S N 1.285 117.045 115.700 0.101 0.000 2.568 98 S HA 0.194 4.652 4.470 -0.020 0.000 0.282 98 S C 0.906 175.611 174.600 0.175 0.000 1.338 98 S CA -0.462 57.827 58.200 0.148 0.000 1.045 98 S CB 1.318 64.645 63.200 0.212 0.000 0.873 98 S HN 0.491 nan 8.310 nan 0.000 0.516 99 G N 1.394 110.278 108.800 0.140 0.000 3.022 99 G HA2 0.111 4.059 3.960 -0.020 0.000 0.157 99 G HA3 0.111 4.059 3.960 -0.020 0.000 0.157 99 G C 1.016 176.009 174.900 0.155 0.000 1.691 99 G CA 0.023 45.187 45.100 0.107 0.000 1.079 99 G HN 0.580 nan 8.290 nan 0.000 0.549 100 K N 0.345 120.822 120.400 0.128 0.000 2.057 100 K HA -0.023 4.285 4.320 -0.020 0.000 0.207 100 K C 0.546 177.337 176.600 0.319 0.000 1.049 100 K CA 0.868 57.250 56.287 0.158 0.000 0.931 100 K CB -0.230 32.333 32.500 0.105 0.000 0.714 100 K HN 0.362 nan 8.250 nan 0.000 0.440 101 N N 0.023 118.897 118.700 0.290 0.000 2.405 101 N HA 0.396 5.125 4.740 -0.020 0.000 0.299 101 N C -1.444 174.141 175.510 0.126 0.000 1.075 101 N CA -0.203 53.009 53.050 0.269 0.000 0.884 101 N CB 1.928 40.536 38.487 0.203 0.000 1.194 101 N HN 0.167 nan 8.380 nan 0.000 0.491 102 A N 1.369 124.117 122.820 -0.121 0.000 2.332 102 A HA 0.284 4.592 4.320 -0.020 0.000 0.300 102 A C -0.119 177.303 177.584 -0.269 0.000 1.153 102 A CA -0.773 51.049 52.037 -0.359 0.000 0.764 102 A CB 0.739 19.148 19.000 -0.984 0.000 1.174 102 A HN 0.603 nan 8.150 nan 0.000 0.467 103 K N 3.346 123.650 120.400 -0.161 0.000 2.312 103 K HA 0.570 4.878 4.320 -0.020 0.000 0.287 103 K C -1.183 175.339 176.600 -0.130 0.000 1.062 103 K CA 0.020 56.236 56.287 -0.119 0.000 0.934 103 K CB 0.229 32.691 32.500 -0.064 0.000 1.027 103 K HN 0.657 nan 8.250 nan 0.000 0.478 104 I N 3.323 123.821 120.570 -0.120 0.000 2.499 104 I HA 0.180 4.338 4.170 -0.020 0.000 0.288 104 I C -0.601 175.484 176.117 -0.053 0.000 1.048 104 I CA -0.818 60.420 61.300 -0.103 0.000 1.062 104 I CB 2.424 40.342 38.000 -0.137 0.000 1.238 104 I HN 0.510 nan 8.210 nan 0.000 0.426 105 T N 6.713 121.246 114.554 -0.035 0.000 2.771 105 T HA 0.700 5.038 4.350 -0.020 0.000 0.281 105 T C -0.349 174.352 174.700 0.001 0.000 0.982 105 T CA -0.340 61.755 62.100 -0.009 0.000 0.978 105 T CB 1.213 70.074 68.868 -0.013 0.000 0.930 105 T HN 0.452 nan 8.240 nan 0.000 0.447 106 I N 0.126 120.715 120.570 0.032 0.000 3.002 106 I HA 0.781 4.939 4.170 -0.020 0.000 0.310 106 I C -0.654 175.505 176.117 0.070 0.000 1.087 106 I CA -1.386 59.942 61.300 0.047 0.000 1.017 106 I CB 1.741 39.777 38.000 0.060 0.000 1.226 106 I HN 0.367 nan 8.210 nan 0.000 0.443 107 R N 2.062 122.609 120.500 0.078 0.000 2.437 107 R HA 0.620 4.948 4.340 -0.020 0.000 0.310 107 R C -0.808 175.628 176.300 0.227 0.000 0.955 107 R CA -0.775 55.404 56.100 0.131 0.000 0.851 107 R CB 1.974 32.308 30.300 0.057 0.000 1.161 107 R HN 0.637 nan 8.270 nan 0.000 0.446 108 R N 3.234 123.891 120.500 0.262 0.000 2.310 108 R HA 0.179 4.508 4.340 -0.020 0.000 0.324 108 R C -0.537 175.855 176.300 0.155 0.000 0.955 108 R CA -0.760 55.470 56.100 0.217 0.000 0.830 108 R CB 0.867 31.297 30.300 0.217 0.000 1.154 108 R HN 0.574 nan 8.270 nan 0.000 0.458 109 K N 3.868 124.321 120.400 0.088 0.000 2.326 109 K HA 0.190 4.498 4.320 -0.020 0.000 0.275 109 K C -0.808 175.659 176.600 -0.222 0.000 1.018 109 K CA -0.312 55.823 56.287 -0.254 0.000 0.962 109 K CB 0.882 33.252 32.500 -0.216 0.000 0.953 109 K HN 0.242 nan 8.250 nan 0.000 0.475 110 K N 1.679 121.875 120.400 -0.338 0.000 2.427 110 K HA 0.533 4.841 4.320 -0.020 0.000 0.252 110 K C -0.092 176.343 176.600 -0.276 0.000 0.931 110 K CA -0.209 55.945 56.287 -0.223 0.000 0.793 110 K CB 1.833 34.247 32.500 -0.143 0.000 1.211 110 K HN 1.053 nan 8.250 nan 0.000 0.426 111 G N 0.416 109.097 108.800 -0.198 0.000 2.466 111 G HA2 0.280 4.228 3.960 -0.020 0.000 0.316 111 G HA3 0.280 4.228 3.960 -0.020 0.000 0.316 111 G C -0.080 174.697 174.900 -0.205 0.000 1.270 111 G CA 0.158 45.145 45.100 -0.189 0.000 0.982 111 G HN 1.173 nan 8.290 nan 0.000 0.506 112 G N -2.469 106.202 108.800 -0.214 0.000 2.318 112 G HA2 0.570 4.518 3.960 -0.020 0.000 0.367 112 G HA3 0.570 4.518 3.960 -0.020 0.000 0.367 112 G C 0.988 175.723 174.900 -0.275 0.000 1.260 112 G CA 1.213 46.160 45.100 -0.255 0.000 1.055 112 G HN 3.184 nan 8.290 nan 0.000 0.484 113 G N -1.544 107.004 108.800 -0.419 0.000 2.512 113 G HA2 0.077 4.025 3.960 -0.020 0.000 0.254 113 G HA3 0.077 4.025 3.960 -0.020 0.000 0.254 113 G C 0.057 174.604 174.900 -0.589 0.000 1.199 113 G CA 0.714 45.540 45.100 -0.457 0.000 0.941 113 G HN 1.751 nan 8.290 nan 0.000 0.569 114 W N -0.773 120.479 121.300 -0.080 0.000 3.083 114 W HA 0.558 5.207 4.660 -0.018 0.000 0.333 114 W C 0.986 177.453 176.519 -0.088 0.000 1.217 114 W CA -0.600 56.696 57.345 -0.081 0.000 1.170 114 W CB 1.787 31.207 29.460 -0.067 0.000 1.437 114 W HN 0.837 nan 8.180 nan 0.000 0.557 115 R N 0.680 121.266 120.500 0.142 0.000 2.081 115 R HA -0.035 4.294 4.340 -0.020 0.000 0.235 115 R C 0.429 176.773 176.300 0.073 0.000 1.131 115 R CA 1.378 57.511 56.100 0.055 0.000 0.960 115 R CB 0.208 30.524 30.300 0.027 0.000 0.856 115 R HN 0.332 nan 8.270 nan 0.000 0.436 116 R N -0.135 120.417 120.500 0.086 0.000 2.599 116 R HA 0.340 4.668 4.340 -0.020 0.000 0.295 116 R C -1.238 175.039 176.300 -0.039 0.000 0.963 116 R CA -0.520 55.595 56.100 0.024 0.000 0.883 116 R CB 2.420 32.720 30.300 0.001 0.000 1.171 116 R HN -0.010 nan 8.270 nan 0.000 0.450 117 T N 1.243 115.764 114.554 -0.056 0.000 2.971 117 T HA 0.382 4.720 4.350 -0.020 0.000 0.304 117 T C -0.896 173.735 174.700 -0.115 0.000 1.038 117 T CA -0.506 61.499 62.100 -0.159 0.000 1.007 117 T CB 2.137 70.928 68.868 -0.129 0.000 1.055 117 T HN 0.427 nan 8.240 nan 0.000 0.451 118 T N 2.438 116.877 114.554 -0.192 0.000 2.879 118 T HA 0.396 4.734 4.350 -0.020 0.000 0.290 118 T C -0.963 173.644 174.700 -0.155 0.000 0.993 118 T CA -0.713 61.337 62.100 -0.083 0.000 0.975 118 T CB 0.724 69.562 68.868 -0.049 0.000 0.981 118 T HN 0.456 nan 8.240 nan 0.000 0.439 119 W N 3.617 124.888 121.300 -0.049 0.000 2.266 119 W HA 0.516 5.164 4.660 -0.019 0.000 0.317 119 W C 0.534 177.030 176.519 -0.038 0.000 1.310 119 W CA -0.343 56.976 57.345 -0.043 0.000 1.207 119 W CB 0.446 29.887 29.460 -0.031 0.000 1.199 119 W HN 0.562 nan 8.180 nan 0.000 0.544 120 V N 0.000 120.001 119.914 0.146 0.000 2.409 120 V HA 0.000 4.108 4.120 -0.020 0.000 0.244 120 V CA 0.000 62.350 62.300 0.084 0.000 1.235 120 V CB 0.000 31.831 31.823 0.014 0.000 1.184 120 V HN 0.000 nan 8.190 nan 0.000 0.556