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 2c06_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERGEIWLVS LDPTAGHEQQ GTRPVLIVTP AAFNRVTRLP VVVPVTSGGN DATA SEQUENCE FARTAGFAVS LDGVGIRTTG VVRCDQPRTI DMKARGGKRL ERVPETIMNE DATA SEQUENCE VLGRLSTILT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.376 176.300 0.127 0.000 1.140 1 M CA 0.000 55.417 55.300 0.195 0.000 0.988 1 M CB 0.000 32.507 32.600 -0.154 0.000 1.302 2 E N 2.120 122.428 120.200 0.179 0.000 2.316 2 E HA 0.424 nan 4.350 nan 0.000 0.258 2 E C -1.829 174.836 176.600 0.109 0.000 0.952 2 E CA -2.355 54.114 56.400 0.114 0.000 0.818 2 E CB 3.738 33.497 29.700 0.099 0.000 1.260 2 E HN 0.712 9.691 8.360 0.278 -0.451 0.416 3 R N -0.431 120.113 120.500 0.073 0.000 2.442 3 R HA -0.272 nan 4.340 nan 0.000 0.291 3 R C 0.398 176.738 176.300 0.066 0.000 1.069 3 R CA 1.239 57.374 56.100 0.059 0.000 1.022 3 R CB 0.075 30.396 30.300 0.036 0.000 0.976 3 R HN 0.436 8.743 8.270 0.062 0.000 0.443 4 G N 5.894 114.737 108.800 0.071 0.000 2.176 4 G HA2 -0.473 nan 3.960 nan 0.000 0.232 4 G HA3 -0.473 nan 3.960 nan 0.000 0.232 4 G C -1.252 173.701 174.900 0.089 0.000 0.986 4 G CA -0.202 44.937 45.100 0.065 0.000 0.643 4 G HN 0.268 8.600 8.290 0.070 0.000 0.522 5 E N 0.721 121.012 120.200 0.150 0.000 2.343 5 E HA 0.462 nan 4.350 nan 0.000 0.269 5 E C -1.078 175.669 176.600 0.245 0.000 1.047 5 E CA -0.604 55.913 56.400 0.194 0.000 0.874 5 E CB 1.473 31.388 29.700 0.358 0.000 1.033 5 E HN -0.876 7.524 8.360 0.164 0.058 0.409 6 I N 1.627 122.259 120.570 0.103 0.000 2.330 6 I HA 0.366 nan 4.170 nan 0.000 0.289 6 I C -1.372 174.758 176.117 0.021 0.000 1.001 6 I CA -0.853 60.507 61.300 0.101 0.000 1.193 6 I CB 0.853 38.862 38.000 0.015 0.000 1.345 6 I HN 0.585 8.789 8.210 -0.009 0.000 0.461 7 W N 6.537 127.837 121.300 -0.001 0.000 2.532 7 W HA 0.488 nan 4.660 nan 0.000 0.321 7 W C -1.576 174.941 176.519 -0.002 0.000 1.037 7 W CA -1.671 55.674 57.345 -0.000 0.000 1.220 7 W CB 2.017 31.479 29.460 0.002 0.000 1.361 7 W HN 0.877 9.294 8.180 0.394 0.000 0.468 8 L N 5.514 126.830 121.223 0.155 0.000 2.331 8 L HA 0.573 nan 4.340 nan 0.000 0.278 8 L C -2.119 174.822 176.870 0.119 0.000 1.106 8 L CA 0.068 54.966 54.840 0.097 0.000 0.824 8 L CB 0.619 42.700 42.059 0.037 0.000 1.142 8 L HN 0.987 9.148 8.230 0.084 0.119 0.443 9 V N 6.277 126.242 119.914 0.085 0.000 3.258 9 V HA 0.376 nan 4.120 nan 0.000 0.299 9 V C -2.663 173.455 176.094 0.040 0.000 1.376 9 V CA -1.627 60.714 62.300 0.069 0.000 1.063 9 V CB 4.440 36.308 31.823 0.075 0.000 1.103 9 V HN 0.108 8.339 8.190 0.069 0.000 0.451 10 S N 1.016 116.733 115.700 0.029 0.000 2.489 10 S HA 0.405 nan 4.470 nan 0.000 0.291 10 S C 0.348 174.954 174.600 0.009 0.000 1.151 10 S CA -0.269 57.941 58.200 0.016 0.000 1.082 10 S CB 1.543 64.751 63.200 0.013 0.000 1.019 10 S HN 0.365 8.693 8.310 0.031 0.000 0.492 11 L N 1.951 123.175 121.223 0.001 0.000 2.585 11 L HA 0.028 nan 4.340 nan 0.000 0.226 11 L C -0.608 176.257 176.870 -0.008 0.000 1.113 11 L CA 0.212 55.048 54.840 -0.005 0.000 0.876 11 L CB 0.438 42.489 42.059 -0.013 0.000 1.072 11 L HN 0.407 8.637 8.230 0.000 0.000 0.468 12 D N -1.532 118.865 120.400 -0.005 0.000 2.377 12 D HA 0.131 nan 4.640 nan 0.000 0.245 12 D C -1.590 174.709 176.300 -0.002 0.000 1.196 12 D CA -0.292 53.705 54.000 -0.005 0.000 0.962 12 D CB 0.581 41.379 40.800 -0.003 0.000 1.127 12 D HN -0.589 7.727 8.370 -0.003 0.053 0.471 13 P HA 0.215 nan 4.420 nan 0.000 0.276 13 P C -1.408 175.889 177.300 -0.005 0.000 1.230 13 P CA -0.088 63.011 63.100 -0.002 0.000 0.776 13 P CB 0.768 32.468 31.700 -0.000 0.000 0.888 14 T N -2.008 112.542 114.554 -0.006 0.000 2.940 14 T HA 0.549 nan 4.350 nan 0.000 0.288 14 T C -1.033 173.667 174.700 -0.001 0.000 1.033 14 T CA -2.452 59.642 62.100 -0.009 0.000 1.033 14 T CB 2.067 70.922 68.868 -0.021 0.000 1.079 14 T HN -0.237 8.205 8.240 -0.005 -0.205 0.496 15 A N 0.793 123.614 122.820 0.002 0.000 2.475 15 A HA 0.515 nan 4.320 nan 0.000 0.301 15 A C -0.268 177.331 177.584 0.025 0.000 1.059 15 A CA -0.747 51.298 52.037 0.012 0.000 0.710 15 A CB 2.145 21.150 19.000 0.009 0.000 1.288 15 A HN 0.626 9.197 8.150 -0.003 -0.423 0.408 16 G N 1.924 110.747 108.800 0.039 0.000 4.766 16 G HA2 -0.382 nan 3.960 nan 0.000 0.314 16 G HA3 -0.382 nan 3.960 nan 0.000 0.314 16 G C -0.018 174.962 174.900 0.133 0.000 1.427 16 G CA 2.040 47.177 45.100 0.062 0.000 1.024 16 G HN 0.467 8.776 8.290 0.032 0.000 0.754 17 H N 4.238 123.300 119.070 -0.012 0.000 3.510 17 H HA 0.263 nan 4.556 nan 0.000 0.209 17 H C -1.588 173.730 175.328 -0.017 0.000 1.326 17 H CA -0.513 55.526 56.048 -0.014 0.000 1.236 17 H CB 0.547 30.300 29.762 -0.016 0.000 2.594 17 H HN -0.045 8.292 8.280 0.095 0.000 0.527 18 E N -0.502 119.631 120.200 -0.111 0.000 2.405 18 E HA 0.086 nan 4.350 nan 0.000 0.253 18 E C -0.739 175.748 176.600 -0.190 0.000 1.257 18 E CA -0.714 55.605 56.400 -0.136 0.000 0.960 18 E CB 1.183 30.844 29.700 -0.065 0.000 1.077 18 E HN -0.519 7.818 8.360 -0.038 0.000 0.512 19 Q N 0.371 120.088 119.800 -0.139 0.000 2.431 19 Q HA -0.096 nan 4.340 nan 0.000 0.234 19 Q C -0.540 175.415 176.000 -0.075 0.000 1.203 19 Q CA -0.253 55.479 55.803 -0.118 0.000 0.902 19 Q CB -1.159 27.527 28.738 -0.086 0.000 1.455 19 Q HN 0.258 8.462 8.270 -0.110 0.000 0.515 20 Q N 2.239 121.996 119.800 -0.072 0.000 2.260 20 Q HA 0.330 nan 4.340 nan 0.000 0.238 20 Q C -0.051 175.933 176.000 -0.027 0.000 0.948 20 Q CA -1.129 54.651 55.803 -0.039 0.000 0.895 20 Q CB 1.181 29.903 28.738 -0.028 0.000 1.218 20 Q HN -0.278 7.933 8.270 -0.098 0.000 0.470 21 G N 0.816 109.607 108.800 -0.015 0.000 3.225 21 G HA2 -0.259 nan 3.960 nan 0.000 0.686 21 G HA3 -0.259 nan 3.960 nan 0.000 0.686 21 G C -1.151 173.746 174.900 -0.005 0.000 1.105 21 G CA -0.520 44.574 45.100 -0.009 0.000 0.831 21 G HN 0.755 9.517 8.290 -0.012 -0.479 0.578 22 T N 3.396 117.950 114.554 0.000 0.000 2.867 22 T HA 0.211 nan 4.350 nan 0.000 0.297 22 T C -0.357 174.346 174.700 0.006 0.000 0.989 22 T CA 1.001 63.105 62.100 0.006 0.000 1.159 22 T CB -0.334 68.540 68.868 0.009 0.000 0.928 22 T HN 0.220 8.461 8.240 0.000 0.000 0.538 23 R N 3.464 123.971 120.500 0.012 0.000 2.692 23 R HA 0.524 nan 4.340 nan 0.000 0.269 23 R C -3.239 173.077 176.300 0.027 0.000 1.030 23 R CA -3.069 53.038 56.100 0.012 0.000 0.882 23 R CB 0.423 30.726 30.300 0.004 0.000 1.250 23 R HN 0.239 8.519 8.270 0.017 0.000 0.465 24 P HA 0.219 nan 4.420 nan 0.000 0.276 24 P C -1.357 175.978 177.300 0.057 0.000 1.235 24 P CA -0.205 62.923 63.100 0.048 0.000 0.772 24 P CB -0.307 31.407 31.700 0.025 0.000 0.871 25 V N -1.109 118.860 119.914 0.092 0.000 2.732 25 V HA 0.748 nan 4.120 nan 0.000 0.310 25 V C -1.569 174.591 176.094 0.111 0.000 1.053 25 V CA -3.268 59.080 62.300 0.081 0.000 0.957 25 V CB 2.465 34.327 31.823 0.065 0.000 1.018 25 V HN 0.901 9.057 8.190 0.128 0.112 0.452 26 L N 1.797 123.067 121.223 0.079 0.000 2.295 26 L HA 0.679 nan 4.340 nan 0.000 0.285 26 L C -0.832 176.079 176.870 0.069 0.000 1.035 26 L CA -1.399 53.493 54.840 0.087 0.000 0.806 26 L CB 2.630 44.723 42.059 0.056 0.000 1.214 26 L HN -0.462 7.801 8.230 0.055 0.000 0.426 27 I N 6.890 127.514 120.570 0.090 0.000 2.406 27 I HA -0.094 nan 4.170 nan 0.000 0.293 27 I C 0.377 176.506 176.117 0.020 0.000 1.101 27 I CA -0.445 60.876 61.300 0.036 0.000 1.334 27 I CB -2.222 35.801 38.000 0.037 0.000 1.421 27 I HN 0.153 8.451 8.210 0.147 0.000 0.513 28 V N 8.791 128.701 119.914 -0.005 0.000 2.599 28 V HA -0.096 nan 4.120 nan 0.000 0.245 28 V C 0.562 176.629 176.094 -0.045 0.000 1.046 28 V CA 2.806 65.094 62.300 -0.021 0.000 1.065 28 V CB -0.378 31.426 31.823 -0.030 0.000 0.703 28 V HN 0.730 8.913 8.190 -0.012 0.000 0.464 29 T N -1.457 113.061 114.554 -0.060 0.000 2.913 29 T HA 0.328 nan 4.350 nan 0.000 0.297 29 T C -2.057 172.633 174.700 -0.017 0.000 1.029 29 T CA -2.452 59.594 62.100 -0.089 0.000 1.104 29 T CB -0.945 67.868 68.868 -0.091 0.000 0.964 29 T HN -0.594 7.617 8.240 -0.048 0.000 0.532 30 P HA 0.085 nan 4.420 nan 0.000 0.272 30 P C 0.012 177.361 177.300 0.083 0.000 1.230 30 P CA -1.058 62.068 63.100 0.043 0.000 0.788 30 P CB 0.624 32.353 31.700 0.048 0.000 0.949 31 A N 2.049 124.907 122.820 0.063 0.000 1.940 31 A HA -0.298 nan 4.320 nan 0.000 0.219 31 A C 2.234 179.855 177.584 0.062 0.000 1.176 31 A CA 3.613 55.682 52.037 0.054 0.000 0.631 31 A CB -0.737 18.291 19.000 0.047 0.000 0.814 31 A HN 0.474 8.656 8.150 0.053 0.000 0.446 32 A N -2.167 120.699 122.820 0.076 0.000 1.908 32 A HA -0.167 nan 4.320 nan 0.000 0.218 32 A C 1.958 179.589 177.584 0.080 0.000 1.181 32 A CA 2.667 54.745 52.037 0.067 0.000 0.627 32 A CB -0.981 18.064 19.000 0.074 0.000 0.818 32 A HN 0.278 8.463 8.150 0.075 0.010 0.445 33 F N -0.893 119.046 119.950 -0.017 0.000 2.128 33 F HA -0.332 nan 4.527 nan 0.000 0.295 33 F C 1.392 177.173 175.800 -0.032 0.000 1.100 33 F CA 3.790 61.777 58.000 -0.022 0.000 1.260 33 F CB 0.425 39.412 39.000 -0.020 0.000 1.009 33 F HN -0.759 7.607 8.300 0.269 0.096 0.476 34 N N -1.277 117.522 118.700 0.165 0.000 2.223 34 N HA -0.315 nan 4.740 nan 0.000 0.185 34 N C 2.718 178.213 175.510 -0.026 0.000 1.016 34 N CA 3.023 56.104 53.050 0.051 0.000 0.863 34 N CB -0.617 37.874 38.487 0.008 0.000 0.983 34 N HN -0.063 8.436 8.380 0.198 0.000 0.429 35 R N 0.755 121.240 120.500 -0.025 0.000 2.075 35 R HA -0.187 nan 4.340 nan 0.000 0.232 35 R C 1.701 177.956 176.300 -0.074 0.000 1.126 35 R CA 3.289 59.364 56.100 -0.042 0.000 0.963 35 R CB 0.195 30.481 30.300 -0.023 0.000 0.858 35 R HN -0.053 8.106 8.270 0.006 0.115 0.435 36 V N -2.413 117.430 119.914 -0.119 0.000 2.500 36 V HA -0.078 nan 4.120 nan 0.000 0.243 36 V C 1.526 177.506 176.094 -0.191 0.000 1.039 36 V CA 2.651 64.858 62.300 -0.156 0.000 1.053 36 V CB -0.036 31.673 31.823 -0.188 0.000 0.695 36 V HN -0.466 7.649 8.190 -0.125 0.000 0.463 37 T N -0.531 113.865 114.554 -0.264 0.000 2.978 37 T HA 0.044 nan 4.350 nan 0.000 0.262 37 T C 0.132 174.769 174.700 -0.106 0.000 1.063 37 T CA 0.613 62.577 62.100 -0.228 0.000 1.140 37 T CB 0.410 69.073 68.868 -0.341 0.000 0.886 37 T HN 0.329 8.382 8.240 -0.310 0.000 0.470 38 R N -3.691 116.761 120.500 -0.081 0.000 3.878 38 R HA -0.378 nan 4.340 nan 0.000 0.330 38 R C -1.913 174.361 176.300 -0.044 0.000 1.186 38 R CA 1.225 57.288 56.100 -0.061 0.000 0.885 38 R CB -2.294 27.969 30.300 -0.062 0.000 1.377 38 R HN -0.243 7.868 8.270 -0.090 0.105 0.523 39 L N -1.790 119.428 121.223 -0.008 0.000 2.454 39 L HA 0.341 nan 4.340 nan 0.000 0.258 39 L C -2.538 174.365 176.870 0.055 0.000 1.025 39 L CA -2.977 51.871 54.840 0.013 0.000 0.901 39 L CB 1.524 43.600 42.059 0.028 0.000 1.210 39 L HN -0.126 8.060 8.230 0.008 0.049 0.457 40 P HA 0.106 nan 4.420 nan 0.000 0.285 40 P C -1.329 175.960 177.300 -0.018 0.000 1.259 40 P CA -1.202 61.894 63.100 -0.006 0.000 0.794 40 P CB 0.756 32.405 31.700 -0.085 0.000 0.940 41 V N 4.298 124.201 119.914 -0.019 0.000 2.470 41 V HA 0.068 nan 4.120 nan 0.000 0.276 41 V C -0.734 175.345 176.094 -0.025 0.000 1.040 41 V CA 0.531 62.815 62.300 -0.027 0.000 1.008 41 V CB -0.294 31.499 31.823 -0.049 0.000 0.990 41 V HN 0.254 8.431 8.190 -0.022 0.000 0.477 42 V N 1.942 121.847 119.914 -0.016 0.000 2.864 42 V HA 0.865 nan 4.120 nan 0.000 0.314 42 V C -1.625 174.471 176.094 0.003 0.000 1.073 42 V CA -2.877 59.421 62.300 -0.003 0.000 0.956 42 V CB 2.636 34.459 31.823 0.001 0.000 1.023 42 V HN -0.139 8.042 8.190 -0.015 0.000 0.435 43 V N -3.957 115.965 119.914 0.013 0.000 2.628 43 V HA 0.762 nan 4.120 nan 0.000 0.306 43 V C -2.315 173.789 176.094 0.017 0.000 1.045 43 V CA -4.619 57.690 62.300 0.015 0.000 0.905 43 V CB 1.289 33.125 31.823 0.021 0.000 0.997 43 V HN -0.107 8.095 8.190 0.021 0.000 0.436 44 P HA 0.251 nan 4.420 nan 0.000 0.282 44 P C -1.505 175.799 177.300 0.007 0.000 1.249 44 P CA -0.837 62.265 63.100 0.005 0.000 0.806 44 P CB 0.682 32.376 31.700 -0.010 0.000 0.984 45 V N 1.432 121.349 119.914 0.005 0.000 2.350 45 V HA 0.584 nan 4.120 nan 0.000 0.276 45 V C -0.165 175.925 176.094 -0.007 0.000 1.028 45 V CA -0.811 61.490 62.300 0.001 0.000 0.860 45 V CB 0.584 32.408 31.823 0.001 0.000 0.990 45 V HN 0.455 8.649 8.190 0.006 0.000 0.453 46 T N 7.966 122.515 114.554 -0.008 0.000 2.573 46 T HA 0.590 nan 4.350 nan 0.000 0.259 46 T C -1.744 172.949 174.700 -0.012 0.000 0.886 46 T CA -1.544 60.549 62.100 -0.011 0.000 1.110 46 T CB 2.544 71.404 68.868 -0.012 0.000 1.421 46 T HN 0.896 9.134 8.240 -0.003 0.000 0.523 47 S N -1.034 114.661 115.700 -0.008 0.000 2.671 47 S HA 0.338 nan 4.470 nan 0.000 0.272 47 S C 0.633 175.234 174.600 0.003 0.000 1.174 47 S CA -1.003 57.192 58.200 -0.009 0.000 1.004 47 S CB 1.540 64.739 63.200 -0.003 0.000 1.077 47 S HN 0.039 8.346 8.310 -0.006 0.000 0.553 48 G N -2.467 106.337 108.800 0.006 0.000 2.529 48 G HA2 0.152 nan 3.960 nan 0.000 0.193 48 G HA3 0.152 nan 3.960 nan 0.000 0.193 48 G C -1.272 173.650 174.900 0.037 0.000 1.230 48 G CA -0.149 44.966 45.100 0.025 0.000 0.668 48 G HN 0.200 8.489 8.290 -0.002 0.000 0.665 49 G N 0.056 108.879 108.800 0.039 0.000 3.326 49 G HA2 -0.155 nan 3.960 nan 0.000 0.138 49 G HA3 -0.155 nan 3.960 nan 0.000 0.138 49 G C -1.021 173.915 174.900 0.059 0.000 1.172 49 G CA 0.262 45.391 45.100 0.048 0.000 1.485 49 G HN -0.297 8.012 8.290 0.031 0.000 0.725 50 N N -0.885 117.867 118.700 0.087 0.000 2.278 50 N HA 0.217 nan 4.740 nan 0.000 0.181 50 N C -0.286 175.343 175.510 0.198 0.000 1.023 50 N CA 0.902 54.021 53.050 0.115 0.000 0.862 50 N CB 0.480 39.030 38.487 0.105 0.000 1.003 50 N HN 0.151 8.585 8.380 0.090 0.000 0.431 51 F N -0.931 119.025 119.950 0.010 0.000 2.620 51 F HA 0.279 nan 4.527 nan 0.000 0.320 51 F C -1.644 174.163 175.800 0.010 0.000 1.069 51 F CA -1.836 56.169 58.000 0.009 0.000 0.953 51 F CB 2.128 41.132 39.000 0.007 0.000 1.322 51 F HN -0.587 7.849 8.300 0.228 0.000 0.479 52 A N 5.300 127.723 122.820 -0.662 0.000 3.048 52 A HA 0.248 nan 4.320 nan 0.000 0.264 52 A C -1.793 175.694 177.584 -0.161 0.000 1.796 52 A CA 0.138 51.942 52.037 -0.388 0.000 1.445 52 A CB -1.567 17.153 19.000 -0.466 0.000 1.074 52 A HN 0.636 7.851 8.150 -1.558 0.000 0.621 53 R N -1.810 118.718 120.500 0.045 0.000 3.080 53 R HA 0.548 nan 4.340 nan 0.000 0.248 53 R C -1.311 175.035 176.300 0.076 0.000 1.324 53 R CA -2.069 54.104 56.100 0.122 0.000 1.036 53 R CB 1.539 31.996 30.300 0.261 0.000 1.360 53 R HN -0.358 7.885 8.270 0.057 0.062 0.479 54 T N -1.624 112.971 114.554 0.069 0.000 2.831 54 T HA -0.153 nan 4.350 nan 0.000 0.291 54 T C 0.090 174.817 174.700 0.046 0.000 0.981 54 T CA 1.051 63.177 62.100 0.043 0.000 1.174 54 T CB -0.713 68.171 68.868 0.026 0.000 0.929 54 T HN 0.185 8.472 8.240 0.079 0.000 0.532 55 A N 5.717 128.564 122.820 0.046 0.000 3.216 55 A HA 0.289 nan 4.320 nan 0.000 0.321 55 A C -0.048 177.577 177.584 0.068 0.000 1.042 55 A CA -0.859 51.211 52.037 0.056 0.000 0.838 55 A CB 0.297 19.335 19.000 0.063 0.000 1.136 55 A HN 0.612 8.659 8.150 0.044 0.129 0.483 56 G N 4.615 113.432 108.800 0.029 0.000 3.274 56 G HA2 -0.376 nan 3.960 nan 0.000 0.313 56 G HA3 -0.376 nan 3.960 nan 0.000 0.313 56 G C 0.265 175.115 174.900 -0.083 0.000 1.295 56 G CA 1.315 46.413 45.100 -0.003 0.000 1.004 56 G HN 0.308 8.603 8.290 0.009 0.000 0.614 57 F N 3.634 123.589 119.950 0.008 0.000 2.789 57 F HA -0.008 nan 4.527 nan 0.000 0.300 57 F C -1.106 174.696 175.800 0.003 0.000 1.132 57 F CA -0.285 57.718 58.000 0.004 0.000 1.404 57 F CB 1.126 40.128 39.000 0.003 0.000 1.114 57 F HN -0.464 8.063 8.300 0.378 0.000 0.584 58 A N -0.751 122.158 122.820 0.148 0.000 2.301 58 A HA 0.554 nan 4.320 nan 0.000 0.298 58 A C -0.994 176.618 177.584 0.047 0.000 1.185 58 A CA -1.143 50.946 52.037 0.087 0.000 0.830 58 A CB 1.034 20.077 19.000 0.071 0.000 1.112 58 A HN -0.524 7.543 8.150 0.146 0.171 0.508 59 V N -1.502 118.433 119.914 0.035 0.000 3.134 59 V HA 0.659 nan 4.120 nan 0.000 0.313 59 V C -0.793 175.314 176.094 0.022 0.000 1.069 59 V CA -3.120 59.192 62.300 0.021 0.000 1.048 59 V CB 1.298 33.131 31.823 0.016 0.000 1.119 59 V HN 0.836 8.944 8.190 0.039 0.106 0.461 60 S N 0.379 116.093 115.700 0.024 0.000 2.564 60 S HA 0.110 nan 4.470 nan 0.000 0.278 60 S C -0.915 173.696 174.600 0.020 0.000 1.333 60 S CA 1.509 59.729 58.200 0.034 0.000 1.048 60 S CB 0.514 63.741 63.200 0.045 0.000 0.900 60 S HN 0.220 8.975 8.310 0.020 -0.433 0.505 61 L N 1.837 123.065 121.223 0.009 0.000 2.598 61 L HA 0.199 nan 4.340 nan 0.000 0.205 61 L C -0.815 176.049 176.870 -0.009 0.000 1.054 61 L CA 0.806 55.641 54.840 -0.009 0.000 0.934 61 L CB 1.619 43.658 42.059 -0.034 0.000 1.704 61 L HN -0.071 8.166 8.230 0.012 0.000 0.491 62 D N -0.305 120.072 120.400 -0.038 0.000 2.382 62 D HA -0.176 nan 4.640 nan 0.000 0.259 62 D C 0.441 176.803 176.300 0.104 0.000 1.224 62 D CA 2.566 56.556 54.000 -0.018 0.000 0.894 62 D CB 0.303 40.984 40.800 -0.199 0.000 1.127 62 D HN -0.349 7.973 8.370 -0.081 0.000 0.487 63 G N 3.456 112.301 108.800 0.075 0.000 3.465 63 G HA2 -0.138 nan 3.960 nan 0.000 0.219 63 G HA3 -0.138 nan 3.960 nan 0.000 0.219 63 G C -0.204 174.723 174.900 0.045 0.000 0.984 63 G CA 0.277 45.425 45.100 0.079 0.000 0.864 63 G HN -0.159 8.157 8.290 0.044 0.000 0.485 64 V N -2.059 117.873 119.914 0.031 0.000 3.406 64 V HA 0.248 nan 4.120 nan 0.000 0.263 64 V C 0.601 176.703 176.094 0.014 0.000 1.172 64 V CA -0.127 62.185 62.300 0.019 0.000 1.140 64 V CB -0.005 31.826 31.823 0.014 0.000 0.784 64 V HN -0.486 7.722 8.190 0.028 0.000 0.467 65 G N 1.315 110.123 108.800 0.014 0.000 2.623 65 G HA2 -0.381 nan 3.960 nan 0.000 0.281 65 G HA3 -0.381 nan 3.960 nan 0.000 0.281 65 G C -0.724 174.175 174.900 -0.001 0.000 1.087 65 G CA 0.234 45.339 45.100 0.008 0.000 1.244 65 G HN 0.171 8.424 8.290 0.019 0.048 0.544 66 I N -4.924 115.641 120.570 -0.008 0.000 3.133 66 I HA 0.574 nan 4.170 nan 0.000 0.311 66 I C -0.956 175.150 176.117 -0.020 0.000 1.072 66 I CA -3.102 58.189 61.300 -0.015 0.000 1.015 66 I CB 2.732 40.722 38.000 -0.016 0.000 1.233 66 I HN -0.531 7.674 8.210 -0.009 0.000 0.473 67 R N -0.159 120.326 120.500 -0.024 0.000 2.189 67 R HA 0.094 nan 4.340 nan 0.000 0.203 67 R C 0.339 176.622 176.300 -0.029 0.000 1.012 67 R CA 0.771 56.855 56.100 -0.026 0.000 1.015 67 R CB 1.322 31.604 30.300 -0.029 0.000 0.938 67 R HN 0.169 8.911 8.270 -0.025 -0.487 0.472 68 T N 3.291 117.827 114.554 -0.030 0.000 2.743 68 T HA 0.091 nan 4.350 nan 0.000 0.290 68 T C -0.158 174.519 174.700 -0.039 0.000 0.908 68 T CA 0.621 62.703 62.100 -0.030 0.000 1.092 68 T CB -0.692 68.161 68.868 -0.024 0.000 0.882 68 T HN -0.290 8.255 8.240 -0.028 -0.321 0.531 69 T N 8.004 122.532 114.554 -0.043 0.000 2.727 69 T HA 0.243 nan 4.350 nan 0.000 0.298 69 T C -0.631 174.032 174.700 -0.062 0.000 0.942 69 T CA 0.128 62.191 62.100 -0.061 0.000 0.997 69 T CB 0.071 68.903 68.868 -0.059 0.000 0.917 69 T HN 0.391 8.609 8.240 -0.036 0.000 0.487 70 G N 3.704 112.458 108.800 -0.077 0.000 2.325 70 G HA2 0.144 nan 3.960 nan 0.000 0.295 70 G HA3 0.144 nan 3.960 nan 0.000 0.295 70 G C -2.593 172.266 174.900 -0.068 0.000 1.274 70 G CA 0.786 45.846 45.100 -0.066 0.000 0.857 70 G HN -0.384 7.852 8.290 -0.091 0.000 0.499 71 V N 0.120 120.007 119.914 -0.044 0.000 2.483 71 V HA 0.285 nan 4.120 nan 0.000 0.297 71 V C -0.643 175.447 176.094 -0.006 0.000 1.027 71 V CA -0.768 61.515 62.300 -0.029 0.000 0.855 71 V CB 2.743 34.553 31.823 -0.022 0.000 0.995 71 V HN 0.562 8.731 8.190 -0.034 0.000 0.424 72 V N 7.863 127.778 119.914 0.003 0.000 2.479 72 V HA 0.103 nan 4.120 nan 0.000 0.281 72 V C -0.542 175.571 176.094 0.030 0.000 1.031 72 V CA 0.337 62.646 62.300 0.015 0.000 1.038 72 V CB -0.786 31.047 31.823 0.017 0.000 0.981 72 V HN 0.533 8.722 8.190 -0.002 0.000 0.478 73 R N 7.444 127.965 120.500 0.035 0.000 2.514 73 R HA 0.600 nan 4.340 nan 0.000 0.301 73 R C -0.229 176.109 176.300 0.064 0.000 0.962 73 R CA -1.507 54.629 56.100 0.060 0.000 0.882 73 R CB 2.065 32.392 30.300 0.046 0.000 1.143 73 R HN 0.492 8.777 8.270 0.024 0.000 0.452 74 C N 3.374 122.743 119.300 0.115 0.000 2.548 74 C HA 0.288 nan 4.460 nan 0.000 0.297 74 C C -0.309 174.771 174.990 0.150 0.000 1.422 74 C CA -1.546 57.541 59.018 0.114 0.000 1.785 74 C CB -0.087 27.724 27.740 0.118 0.000 2.593 74 C HN 0.517 8.845 8.230 0.164 0.000 0.545 75 D N 0.317 120.752 120.400 0.059 0.000 2.197 75 D HA -0.206 nan 4.640 nan 0.000 0.212 75 D C -0.581 175.625 176.300 -0.157 0.000 0.963 75 D CA 1.473 55.370 54.000 -0.171 0.000 0.864 75 D CB -0.003 40.620 40.800 -0.296 0.000 1.009 75 D HN 0.112 8.432 8.370 0.052 0.082 0.479 76 Q N -1.242 118.501 119.800 -0.095 0.000 2.788 76 Q HA 0.480 nan 4.340 nan 0.000 0.285 76 Q C -1.967 174.005 176.000 -0.047 0.000 1.063 76 Q CA -2.812 52.942 55.803 -0.082 0.000 0.958 76 Q CB -0.260 28.422 28.738 -0.094 0.000 1.211 76 Q HN 0.084 8.312 8.270 -0.069 0.000 0.478 77 P HA 0.581 nan 4.420 nan 0.000 0.285 77 P C -1.742 175.547 177.300 -0.018 0.000 1.280 77 P CA -0.641 62.449 63.100 -0.017 0.000 0.862 77 P CB 1.260 32.958 31.700 -0.003 0.000 1.153 78 R N -2.279 118.212 120.500 -0.014 0.000 2.728 78 R HA 0.193 nan 4.340 nan 0.000 0.259 78 R C -1.472 174.822 176.300 -0.010 0.000 1.057 78 R CA -0.295 55.797 56.100 -0.013 0.000 0.908 78 R CB 0.736 31.026 30.300 -0.016 0.000 1.259 78 R HN 0.102 8.364 8.270 -0.012 0.000 0.472 79 T N 4.963 119.513 114.554 -0.007 0.000 2.987 79 T HA 0.283 nan 4.350 nan 0.000 0.288 79 T C 0.177 174.872 174.700 -0.008 0.000 0.981 79 T CA -0.058 62.038 62.100 -0.006 0.000 1.031 79 T CB -1.439 67.430 68.868 0.002 0.000 0.976 79 T HN 0.212 8.449 8.240 -0.006 0.000 0.612 80 I N 0.755 121.318 120.570 -0.011 0.000 3.468 80 I HA 0.179 nan 4.170 nan 0.000 0.276 80 I C -1.386 174.722 176.117 -0.014 0.000 1.182 80 I CA -1.481 59.813 61.300 -0.011 0.000 0.881 80 I CB 1.000 38.995 38.000 -0.008 0.000 1.609 80 I HN -0.405 7.797 8.210 -0.012 0.000 0.780 81 D N -0.536 119.857 120.400 -0.012 0.000 2.264 81 D HA -0.061 nan 4.640 nan 0.000 0.250 81 D C -1.492 174.798 176.300 -0.017 0.000 1.113 81 D CA 0.437 54.428 54.000 -0.014 0.000 0.871 81 D CB 1.232 42.026 40.800 -0.009 0.000 1.167 81 D HN 0.046 8.411 8.370 -0.008 0.000 0.447 82 M N 4.083 123.665 119.600 -0.031 0.000 2.705 82 M HA 0.153 nan 4.480 nan 0.000 0.387 82 M C -1.103 175.176 176.300 -0.037 0.000 1.204 82 M CA -1.112 54.164 55.300 -0.041 0.000 0.905 82 M CB 0.371 32.917 32.600 -0.090 0.000 1.394 82 M HN 0.141 8.410 8.290 -0.034 0.000 0.515 83 K N -1.455 118.932 120.400 -0.022 0.000 2.325 83 K HA 0.106 nan 4.320 nan 0.000 0.203 83 K C 0.849 177.447 176.600 -0.003 0.000 1.128 83 K CA 1.002 57.280 56.287 -0.016 0.000 0.931 83 K CB 0.942 33.431 32.500 -0.018 0.000 1.125 83 K HN 0.026 8.544 8.250 -0.017 -0.279 0.487 84 A N -1.581 121.239 122.820 -0.001 0.000 2.063 84 A HA 0.172 nan 4.320 nan 0.000 0.211 84 A C 1.165 178.755 177.584 0.010 0.000 1.177 84 A CA 1.199 53.239 52.037 0.004 0.000 0.759 84 A CB 0.385 19.386 19.000 0.002 0.000 0.857 84 A HN 0.173 8.773 8.150 -0.004 -0.453 0.468 85 R N -2.008 118.499 120.500 0.012 0.000 2.080 85 R HA -0.048 nan 4.340 nan 0.000 0.222 85 R C -0.278 176.042 176.300 0.033 0.000 1.107 85 R CA 1.171 57.283 56.100 0.020 0.000 0.980 85 R CB 1.023 31.333 30.300 0.018 0.000 0.879 85 R HN -0.683 7.801 8.270 0.006 -0.210 0.439 86 G N -3.323 105.501 108.800 0.039 0.000 3.172 86 G HA2 -0.254 nan 3.960 nan 0.000 0.686 86 G HA3 -0.254 nan 3.960 nan 0.000 0.686 86 G C -1.523 173.444 174.900 0.112 0.000 1.009 86 G CA -0.552 44.588 45.100 0.068 0.000 0.787 86 G HN -0.261 8.044 8.290 0.025 0.000 0.559 87 G N 1.623 110.536 108.800 0.189 0.000 2.356 87 G HA2 0.466 nan 3.960 nan 0.000 0.322 87 G HA3 0.466 nan 3.960 nan 0.000 0.322 87 G C -1.361 173.811 174.900 0.454 0.000 1.125 87 G CA -1.042 44.272 45.100 0.358 0.000 0.885 87 G HN 0.204 8.598 8.290 0.172 0.000 0.467 88 K N 3.794 124.352 120.400 0.263 0.000 2.293 88 K HA 0.242 nan 4.320 nan 0.000 0.267 88 K C -0.645 175.813 176.600 -0.237 0.000 1.010 88 K CA -1.780 54.522 56.287 0.024 0.000 0.875 88 K CB 1.694 34.195 32.500 0.002 0.000 1.106 88 K HN 0.151 8.545 8.250 0.239 0.000 0.450 89 R N 6.778 126.879 120.500 -0.665 0.000 2.401 89 R HA 0.047 nan 4.340 nan 0.000 0.299 89 R C -0.650 175.363 176.300 -0.477 0.000 1.064 89 R CA 1.371 56.865 56.100 -1.011 0.000 1.000 89 R CB 0.124 29.645 30.300 -1.297 0.000 0.973 89 R HN 0.624 8.547 8.270 -0.578 0.000 0.438 90 L N 6.719 127.723 121.223 -0.365 0.000 2.630 90 L HA 0.223 nan 4.340 nan 0.000 0.180 90 L C -0.044 176.724 176.870 -0.171 0.000 1.221 90 L CA 0.853 55.572 54.840 -0.202 0.000 0.853 90 L CB 0.784 42.768 42.059 -0.126 0.000 1.172 90 L HN 0.591 8.569 8.230 -0.419 0.000 0.508 91 E N -3.996 116.118 120.200 -0.144 0.000 2.350 91 E HA 0.335 nan 4.350 nan 0.000 0.243 91 E C -2.367 174.189 176.600 -0.073 0.000 0.959 91 E CA -1.242 55.099 56.400 -0.098 0.000 0.883 91 E CB 2.326 31.989 29.700 -0.062 0.000 1.820 91 E HN -0.269 8.006 8.360 -0.143 0.000 0.441 92 R N -2.701 117.778 120.500 -0.036 0.000 2.740 92 R HA 0.713 nan 4.340 nan 0.000 0.273 92 R C -1.163 175.138 176.300 0.003 0.000 0.998 92 R CA -1.027 55.070 56.100 -0.005 0.000 0.900 92 R CB 2.937 33.241 30.300 0.007 0.000 1.223 92 R HN -0.029 8.220 8.270 -0.034 0.000 0.466 93 V N -3.723 116.200 119.914 0.015 0.000 2.713 93 V HA 0.656 nan 4.120 nan 0.000 0.307 93 V C -2.249 173.854 176.094 0.015 0.000 1.052 93 V CA -3.631 58.677 62.300 0.013 0.000 0.967 93 V CB 0.346 32.178 31.823 0.015 0.000 1.019 93 V HN 0.432 8.638 8.190 0.026 0.000 0.459 94 P HA 0.235 nan 4.420 nan 0.000 0.273 94 P C 0.392 177.700 177.300 0.014 0.000 1.250 94 P CA -1.162 61.945 63.100 0.012 0.000 0.793 94 P CB 0.864 32.571 31.700 0.011 0.000 1.011 95 E N -0.527 119.680 120.200 0.013 0.000 2.265 95 E HA -0.251 nan 4.350 nan 0.000 0.196 95 E C 2.216 178.821 176.600 0.009 0.000 0.996 95 E CA 3.539 59.946 56.400 0.011 0.000 0.832 95 E CB -1.028 28.678 29.700 0.010 0.000 0.756 95 E HN 0.576 8.944 8.360 0.012 0.000 0.491 96 T N 0.513 115.072 114.554 0.010 0.000 2.746 96 T HA -0.208 nan 4.350 nan 0.000 0.267 96 T C 2.080 176.786 174.700 0.009 0.000 1.039 96 T CA 3.147 65.253 62.100 0.009 0.000 1.142 96 T CB -0.732 68.142 68.868 0.011 0.000 0.866 96 T HN 0.227 8.427 8.240 0.010 0.046 0.444 97 I N 1.509 122.086 120.570 0.011 0.000 2.500 97 I HA -0.139 nan 4.170 nan 0.000 0.252 97 I C 1.249 177.372 176.117 0.011 0.000 1.142 97 I CA 0.766 62.074 61.300 0.012 0.000 1.451 97 I CB -1.388 36.620 38.000 0.013 0.000 1.093 97 I HN -0.531 7.686 8.210 0.012 0.000 0.430 98 M N 0.439 120.045 119.600 0.011 0.000 2.108 98 M HA -0.445 nan 4.480 nan 0.000 0.261 98 M C 1.677 177.979 176.300 0.003 0.000 1.066 98 M CA 3.054 58.360 55.300 0.010 0.000 1.107 98 M CB -0.364 32.243 32.600 0.011 0.000 1.356 98 M HN -0.462 7.750 8.290 0.012 0.085 0.406 99 N N -1.583 117.118 118.700 0.002 0.000 2.188 99 N HA -0.310 nan 4.740 nan 0.000 0.184 99 N C 1.374 176.881 175.510 -0.005 0.000 1.018 99 N CA 3.200 56.249 53.050 -0.003 0.000 0.858 99 N CB 0.133 38.619 38.487 -0.002 0.000 0.989 99 N HN -0.439 7.944 8.380 0.004 0.000 0.426 100 E N -1.257 118.942 120.200 -0.001 0.000 2.051 100 E HA -0.204 nan 4.350 nan 0.000 0.192 100 E C 2.757 179.355 176.600 -0.004 0.000 0.991 100 E CA 2.743 59.141 56.400 -0.003 0.000 0.799 100 E CB 0.240 29.942 29.700 0.003 0.000 0.748 100 E HN -0.674 7.574 8.360 0.002 0.113 0.449 101 V N 0.423 120.338 119.914 0.003 0.000 2.343 101 V HA -0.262 nan 4.120 nan 0.000 0.247 101 V C 2.384 178.478 176.094 -0.000 0.000 1.051 101 V CA 3.999 66.303 62.300 0.007 0.000 1.036 101 V CB -0.476 31.353 31.823 0.011 0.000 0.654 101 V HN -0.419 7.774 8.190 0.005 0.000 0.451 102 L N -3.459 117.759 121.223 -0.007 0.000 2.633 102 L HA -0.220 nan 4.340 nan 0.000 0.235 102 L C 0.582 177.442 176.870 -0.017 0.000 1.163 102 L CA 1.374 56.206 54.840 -0.015 0.000 0.859 102 L CB -0.980 41.069 42.059 -0.018 0.000 0.973 102 L HN -0.405 7.821 8.230 -0.006 0.000 0.451 103 G N -4.943 103.845 108.800 -0.019 0.000 3.192 103 G HA2 0.155 nan 3.960 nan 0.000 0.239 103 G HA3 0.155 nan 3.960 nan 0.000 0.239 103 G C -0.020 174.854 174.900 -0.043 0.000 1.084 103 G CA -0.150 44.932 45.100 -0.030 0.000 0.784 103 G HN -0.565 7.509 8.290 -0.015 0.206 0.540 104 R N -0.992 119.493 120.500 -0.026 0.000 2.254 104 R HA 0.168 nan 4.340 nan 0.000 0.193 104 R C 1.460 177.785 176.300 0.041 0.000 0.929 104 R CA -0.615 55.470 56.100 -0.025 0.000 1.038 104 R CB -0.054 30.253 30.300 0.013 0.000 1.009 104 R HN -0.390 7.769 8.270 -0.010 0.105 0.512 105 L N -1.918 119.324 121.223 0.032 0.000 2.291 105 L HA -0.228 nan 4.340 nan 0.000 0.214 105 L C 1.111 178.000 176.870 0.031 0.000 1.120 105 L CA 2.412 57.276 54.840 0.039 0.000 0.799 105 L CB -0.499 41.566 42.059 0.011 0.000 0.925 105 L HN -0.811 7.426 8.230 0.012 0.000 0.446 106 S N -2.040 113.667 115.700 0.011 0.000 2.428 106 S HA -0.178 nan 4.470 nan 0.000 0.230 106 S C 1.863 176.474 174.600 0.018 0.000 1.014 106 S CA 2.337 60.540 58.200 0.006 0.000 0.957 106 S CB -0.147 63.047 63.200 -0.010 0.000 0.784 106 S HN 0.070 8.350 8.310 0.000 0.030 0.499 107 T N 2.103 116.670 114.554 0.021 0.000 3.035 107 T HA -0.080 nan 4.350 nan 0.000 0.268 107 T C 0.517 175.292 174.700 0.124 0.000 1.109 107 T CA 2.220 64.342 62.100 0.037 0.000 1.119 107 T CB -0.537 68.297 68.868 -0.057 0.000 0.900 107 T HN -0.255 7.967 8.240 0.010 0.024 0.503 108 I N -4.316 116.337 120.570 0.138 0.000 3.603 108 I HA 0.158 nan 4.170 nan 0.000 0.297 108 I C -0.754 175.403 176.117 0.065 0.000 1.269 108 I CA 0.243 61.620 61.300 0.129 0.000 1.361 108 I CB 0.796 38.868 38.000 0.120 0.000 1.063 108 I HN -0.853 7.383 8.210 0.114 0.042 0.448 109 L N 2.309 123.560 121.223 0.048 0.000 2.375 109 L HA 0.043 nan 4.340 nan 0.000 0.276 109 L C -0.533 176.353 176.870 0.026 0.000 1.162 109 L CA -0.012 54.845 54.840 0.028 0.000 0.991 109 L CB -1.398 40.671 42.059 0.017 0.000 1.315 109 L HN -0.621 7.488 8.230 0.050 0.150 0.431 110 T N 0.000 114.570 114.554 0.027 0.000 3.816 110 T HA 0.000 nan 4.350 nan 0.000 0.228 110 T CA 0.000 62.114 62.100 0.023 0.000 1.349 110 T CB 0.000 68.886 68.868 0.030 0.000 0.612 110 T HN 0.000 8.256 8.240 0.027 0.000 0.658