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 2b2u_1_C DATA FIRST_RESID 13 DATA SEQUENCE FETIERFMDC RIGRKGATGA TTTIYAVEAD GDPNAGFEKN KEPGEIQYLI DATA SEQUENCE KWKGWSHIHN TWETEETLKQ QNVRGMKKLD NYKKKDQ 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 13 F HA 0.000 nan 4.527 nan 0.000 0.279 13 F C 0.000 175.817 175.800 0.029 0.000 0.967 13 F CA 0.000 58.011 58.000 0.019 0.000 1.383 13 F CB 0.000 39.009 39.000 0.014 0.000 1.145 14 E N 1.336 121.563 120.200 0.045 0.000 2.326 14 E HA -0.012 4.338 4.350 -0.001 0.000 0.195 14 E C -0.202 176.523 176.600 0.208 0.000 1.367 14 E CA 1.110 57.558 56.400 0.079 0.000 0.666 14 E CB -1.219 28.443 29.700 -0.064 0.000 1.147 14 E HN 1.946 nan 8.360 nan 0.000 0.384 15 T N -0.017 114.668 114.554 0.219 0.000 2.828 15 T HA 0.506 4.856 4.350 -0.001 0.000 0.290 15 T C 0.688 175.586 174.700 0.331 0.000 1.019 15 T CA -0.856 61.386 62.100 0.237 0.000 1.031 15 T CB 0.547 69.495 68.868 0.133 0.000 1.001 15 T HN 0.275 nan 8.240 nan 0.000 0.531 16 I N 3.137 123.813 120.570 0.177 0.000 2.342 16 I HA 0.245 4.414 4.170 -0.001 0.000 0.291 16 I C 1.277 177.386 176.117 -0.014 0.000 1.010 16 I CA 0.023 61.302 61.300 -0.036 0.000 1.308 16 I CB 1.273 39.230 38.000 -0.072 0.000 1.400 16 I HN 0.984 nan 8.210 nan 0.000 0.488 17 E N 6.248 126.401 120.200 -0.077 0.000 2.307 17 E HA 0.117 4.466 4.350 -0.001 0.000 0.195 17 E C 0.452 177.022 176.600 -0.049 0.000 0.975 17 E CA 0.170 56.547 56.400 -0.038 0.000 0.878 17 E CB 0.926 30.609 29.700 -0.029 0.000 0.845 17 E HN 0.601 nan 8.360 nan 0.000 0.488 18 R N -0.574 119.863 120.500 -0.104 0.000 2.858 18 R HA 0.139 4.478 4.340 -0.001 0.000 0.252 18 R C -1.900 174.340 176.300 -0.101 0.000 1.063 18 R CA -0.492 55.584 56.100 -0.039 0.000 0.955 18 R CB 0.358 30.632 30.300 -0.044 0.000 1.259 18 R HN -0.016 nan 8.270 nan 0.000 0.477 19 F N 5.011 124.728 119.950 -0.388 0.000 2.424 19 F HA 0.204 4.730 4.527 -0.001 0.000 0.356 19 F C 1.523 177.041 175.800 -0.469 0.000 1.110 19 F CA -0.667 56.988 58.000 -0.574 0.000 1.161 19 F CB 1.246 39.646 39.000 -1.000 0.000 1.115 19 F HN 0.390 nan 8.300 nan 0.000 0.507 20 M N 0.712 120.131 119.600 -0.303 0.000 2.447 20 M HA 0.097 4.576 4.480 -0.001 0.000 0.266 20 M C 0.280 176.504 176.300 -0.126 0.000 1.120 20 M CA 1.103 56.294 55.300 -0.181 0.000 1.166 20 M CB -0.386 32.103 32.600 -0.185 0.000 1.349 20 M HN 0.468 nan 8.290 nan 0.000 0.463 21 D N -1.886 118.398 120.400 -0.195 0.000 2.752 21 D HA 0.399 5.039 4.640 -0.001 0.000 0.313 21 D C -1.565 174.829 176.300 0.156 0.000 1.225 21 D CA -0.287 53.722 54.000 0.015 0.000 0.976 21 D CB 3.139 43.951 40.800 0.020 0.000 1.443 21 D HN 0.176 nan 8.370 nan 0.000 0.515 22 C N 0.381 119.922 119.300 0.402 0.000 3.239 22 C HA 0.919 5.378 4.460 -0.001 0.000 0.317 22 C C -1.695 173.529 174.990 0.390 0.000 1.310 22 C CA -0.261 59.061 59.018 0.506 0.000 1.371 22 C CB 1.387 29.505 27.740 0.630 0.000 1.714 22 C HN 0.856 nan 8.230 nan 0.000 0.473 23 R N 2.567 123.177 120.500 0.182 0.000 2.829 23 R HA 0.618 4.958 4.340 -0.001 0.000 0.283 23 R C -2.420 173.766 176.300 -0.190 0.000 1.013 23 R CA -0.718 55.356 56.100 -0.044 0.000 0.848 23 R CB 0.376 30.527 30.300 -0.249 0.000 1.291 23 R HN 0.453 nan 8.270 nan 0.000 0.496 24 I N 1.309 121.760 120.570 -0.198 0.000 2.312 24 I HA 0.655 4.824 4.170 -0.001 0.000 0.290 24 I C 0.202 175.956 176.117 -0.604 0.000 1.008 24 I CA 0.277 61.432 61.300 -0.241 0.000 1.226 24 I CB 1.605 39.589 38.000 -0.027 0.000 1.371 24 I HN 0.797 nan 8.210 nan 0.000 0.468 25 G N 4.661 112.917 108.800 -0.908 0.000 2.694 25 G HA2 0.489 4.449 3.960 -0.001 0.000 0.290 25 G HA3 0.489 4.449 3.960 -0.001 0.000 0.290 25 G C -0.985 173.087 174.900 -1.381 0.000 1.386 25 G CA -1.096 43.045 45.100 -1.600 0.000 0.872 25 G HN 0.480 nan 8.290 nan 0.000 0.475 26 R N 0.604 120.361 120.500 -1.238 0.000 2.500 26 R HA 0.001 4.341 4.340 -0.001 0.000 0.281 26 R C 0.912 177.116 176.300 -0.160 0.000 0.953 26 R CA -0.136 55.863 56.100 -0.168 0.000 1.108 26 R CB 0.503 30.852 30.300 0.083 0.000 0.901 26 R HN 0.521 nan 8.270 nan 0.000 0.410 27 K N 4.116 124.499 120.400 -0.028 0.000 2.485 27 K HA -0.021 4.298 4.320 -0.001 0.000 0.277 27 K C 0.664 177.243 176.600 -0.035 0.000 0.990 27 K CA 1.002 57.268 56.287 -0.036 0.000 0.994 27 K CB 0.629 33.133 32.500 0.008 0.000 0.906 27 K HN 0.797 nan 8.250 nan 0.000 0.488 28 G N 2.158 110.935 108.800 -0.039 0.000 2.284 28 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.247 28 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.247 28 G C 0.572 175.448 174.900 -0.040 0.000 1.012 28 G CA 0.435 45.519 45.100 -0.026 0.000 0.618 28 G HN 1.165 nan 8.290 nan 0.000 0.521 29 A N 1.263 124.034 122.820 -0.082 0.000 2.900 29 A HA 0.569 4.888 4.320 -0.001 0.000 0.246 29 A C 1.073 178.612 177.584 -0.076 0.000 1.725 29 A CA 1.783 53.756 52.037 -0.106 0.000 1.400 29 A CB -1.042 17.838 19.000 -0.200 0.000 0.973 29 A HN 1.792 nan 8.150 nan 0.000 0.635 30 T N -3.832 110.717 114.554 -0.010 0.000 2.901 30 T HA 0.807 5.156 4.350 -0.001 0.000 0.293 30 T C 0.310 175.044 174.700 0.056 0.000 1.084 30 T CA 0.017 62.153 62.100 0.061 0.000 1.008 30 T CB 1.633 70.540 68.868 0.064 0.000 1.170 30 T HN 2.030 nan 8.240 nan 0.000 0.509 31 G N 0.543 109.395 108.800 0.087 0.000 2.545 31 G HA2 0.255 4.214 3.960 -0.001 0.000 0.216 31 G HA3 0.255 4.214 3.960 -0.001 0.000 0.216 31 G C 0.981 175.884 174.900 0.006 0.000 1.314 31 G CA 0.301 45.427 45.100 0.042 0.000 0.906 31 G HN 1.731 nan 8.290 nan 0.000 0.563 32 A N -1.127 121.668 122.820 -0.041 0.000 1.927 32 A HA 0.004 4.324 4.320 -0.001 0.000 0.220 32 A C 2.645 180.178 177.584 -0.084 0.000 1.185 32 A CA 3.911 55.902 52.037 -0.076 0.000 0.639 32 A CB -1.431 17.527 19.000 -0.070 0.000 0.820 32 A HN 2.449 nan 8.150 nan 0.000 0.451 33 T N -2.322 112.203 114.554 -0.049 0.000 3.155 33 T HA -0.006 4.344 4.350 -0.001 0.000 0.264 33 T C 1.106 175.779 174.700 -0.046 0.000 1.160 33 T CA 1.570 63.641 62.100 -0.048 0.000 1.075 33 T CB -0.844 68.008 68.868 -0.026 0.000 0.921 33 T HN 0.678 nan 8.240 nan 0.000 0.533 34 T N -1.185 113.351 114.554 -0.030 0.000 3.084 34 T HA 0.201 4.551 4.350 -0.001 0.000 0.270 34 T C 0.796 175.484 174.700 -0.020 0.000 1.008 34 T CA -0.099 62.025 62.100 0.040 0.000 0.900 34 T CB -0.292 68.706 68.868 0.216 0.000 1.084 34 T HN 0.536 nan 8.240 nan 0.000 0.538 35 T N 0.730 115.158 114.554 -0.209 0.000 2.860 35 T HA 0.407 4.756 4.350 -0.001 0.000 0.299 35 T C 1.650 176.134 174.700 -0.360 0.000 1.045 35 T CA -0.667 61.190 62.100 -0.406 0.000 1.071 35 T CB 0.455 68.733 68.868 -0.983 0.000 0.985 35 T HN 0.238 nan 8.240 nan 0.000 0.537 36 I N 0.462 120.881 120.570 -0.252 0.000 2.286 36 I HA -0.145 4.025 4.170 -0.001 0.000 0.248 36 I C 2.311 178.384 176.117 -0.073 0.000 1.115 36 I CA 1.367 62.610 61.300 -0.094 0.000 1.392 36 I CB -1.020 36.981 38.000 0.003 0.000 1.065 36 I HN 0.837 nan 8.210 nan 0.000 0.418 37 Y N 1.212 121.496 120.300 -0.026 0.000 2.373 37 Y HA 0.226 4.776 4.550 -0.001 0.000 0.293 37 Y C 2.508 178.401 175.900 -0.012 0.000 1.129 37 Y CA 0.538 58.623 58.100 -0.026 0.000 1.226 37 Y CB -0.991 37.440 38.460 -0.048 0.000 1.000 37 Y HN 0.034 nan 8.280 nan 0.000 0.549 38 A N 0.621 123.317 122.820 -0.206 0.000 1.935 38 A HA 0.033 4.353 4.320 -0.001 0.000 0.214 38 A C 2.242 179.796 177.584 -0.051 0.000 1.178 38 A CA 1.145 53.127 52.037 -0.092 0.000 0.640 38 A CB -1.026 17.864 19.000 -0.182 0.000 0.825 38 A HN 0.294 nan 8.150 nan 0.000 0.447 39 V N 0.451 120.322 119.914 -0.070 0.000 2.261 39 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 39 V C 2.394 178.486 176.094 -0.003 0.000 1.047 39 V CA 2.353 64.637 62.300 -0.027 0.000 1.015 39 V CB -0.814 30.999 31.823 -0.015 0.000 0.642 39 V HN 0.634 nan 8.190 nan 0.000 0.446 40 E N -0.028 120.178 120.200 0.009 0.000 2.153 40 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 40 E C 2.211 178.829 176.600 0.030 0.000 0.988 40 E CA 1.221 57.636 56.400 0.026 0.000 0.811 40 E CB -0.261 29.464 29.700 0.041 0.000 0.746 40 E HN 0.629 nan 8.360 nan 0.000 0.466 41 A N 2.048 124.891 122.820 0.038 0.000 1.826 41 A HA -0.129 4.191 4.320 -0.001 0.000 0.214 41 A C 1.423 179.021 177.584 0.024 0.000 1.212 41 A CA 1.439 53.501 52.037 0.041 0.000 0.605 41 A CB -0.083 18.954 19.000 0.062 0.000 0.861 41 A HN 0.143 nan 8.150 nan 0.000 0.447 42 D N -0.608 119.801 120.400 0.016 0.000 2.559 42 D HA 0.406 5.045 4.640 -0.001 0.000 0.234 42 D C 0.727 177.028 176.300 0.002 0.000 1.226 42 D CA 0.665 54.670 54.000 0.008 0.000 0.830 42 D CB -0.260 40.544 40.800 0.007 0.000 1.028 42 D HN 0.753 nan 8.370 nan 0.000 0.492 43 G N 1.645 110.446 108.800 0.002 0.000 2.755 43 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.686 43 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.686 43 G C -0.820 174.075 174.900 -0.008 0.000 1.427 43 G CA -0.826 44.273 45.100 -0.001 0.000 0.873 43 G HN 0.236 nan 8.290 nan 0.000 0.580 44 D N 1.314 121.709 120.400 -0.010 0.000 2.348 44 D HA 0.448 5.088 4.640 -0.001 0.000 0.253 44 D C -0.107 176.177 176.300 -0.027 0.000 1.161 44 D CA -1.717 52.271 54.000 -0.020 0.000 0.876 44 D CB 1.294 42.082 40.800 -0.020 0.000 1.160 44 D HN 0.145 nan 8.370 nan 0.000 0.459 45 P HA -0.007 nan 4.420 nan 0.000 0.245 45 P C 0.541 177.808 177.300 -0.054 0.000 1.206 45 P CA 0.318 63.395 63.100 -0.038 0.000 0.781 45 P CB 0.288 31.965 31.700 -0.038 0.000 0.994 46 N N 0.094 118.739 118.700 -0.091 0.000 2.270 46 N HA 0.095 4.835 4.740 -0.001 0.000 0.198 46 N C 0.232 175.732 175.510 -0.016 0.000 1.117 46 N CA -0.250 52.731 53.050 -0.115 0.000 0.845 46 N CB 0.142 38.465 38.487 -0.274 0.000 0.980 46 N HN -0.042 nan 8.380 nan 0.000 0.486 47 A N -0.210 122.604 122.820 -0.009 0.000 2.555 47 A HA 0.324 4.644 4.320 -0.001 0.000 0.233 47 A C 1.448 179.055 177.584 0.039 0.000 1.060 47 A CA 0.934 52.975 52.037 0.006 0.000 0.759 47 A CB -0.390 18.611 19.000 0.001 0.000 0.995 47 A HN 0.466 nan 8.150 nan 0.000 0.506 48 G N 0.250 109.070 108.800 0.034 0.000 2.189 48 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.267 48 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.267 48 G C 0.230 175.149 174.900 0.031 0.000 0.975 48 G CA 0.676 45.789 45.100 0.021 0.000 0.644 48 G HN 1.506 nan 8.290 nan 0.000 0.537 49 F N 1.984 121.892 119.950 -0.069 0.000 2.472 49 F HA 0.536 5.063 4.527 -0.000 0.000 0.312 49 F C 0.673 176.434 175.800 -0.064 0.000 1.256 49 F CA 0.546 58.502 58.000 -0.074 0.000 1.275 49 F CB 0.610 39.548 39.000 -0.104 0.000 1.228 49 F HN 0.649 nan 8.300 nan 0.000 0.567 50 E N -0.109 119.369 120.200 -1.203 0.000 2.972 50 E HA 0.239 4.588 4.350 -0.001 0.000 0.311 50 E C -1.506 174.514 176.600 -0.967 0.000 1.132 50 E CA -0.714 55.288 56.400 -0.663 0.000 0.912 50 E CB -0.178 29.347 29.700 -0.292 0.000 1.174 50 E HN 0.679 nan 8.360 nan 0.000 0.462 51 K N 2.698 122.827 120.400 -0.452 0.000 1.948 51 K HA 0.052 4.372 4.320 -0.001 0.000 0.231 51 K C 0.259 176.731 176.600 -0.212 0.000 1.136 51 K CA 0.976 57.114 56.287 -0.250 0.000 1.185 51 K CB -1.351 31.137 32.500 -0.020 0.000 1.090 51 K HN 0.692 nan 8.250 nan 0.000 0.302 52 N N -2.292 116.244 118.700 -0.274 0.000 1.855 52 N HA 0.067 4.807 4.740 -0.001 0.000 0.227 52 N C 0.172 175.580 175.510 -0.171 0.000 1.470 52 N CA 0.311 53.259 53.050 -0.169 0.000 0.703 52 N CB -0.317 38.084 38.487 -0.143 0.000 1.030 52 N HN 0.581 nan 8.380 nan 0.000 0.600 53 K N 0.532 120.776 120.400 -0.261 0.000 2.098 53 K HA 0.636 4.955 4.320 -0.001 0.000 0.261 53 K C -0.293 176.260 176.600 -0.078 0.000 0.987 53 K CA -0.397 55.786 56.287 -0.174 0.000 0.916 53 K CB 0.524 32.884 32.500 -0.233 0.000 1.039 53 K HN 0.212 nan 8.250 nan 0.000 0.455 54 E N 1.998 122.188 120.200 -0.017 0.000 2.360 54 E HA 0.236 4.585 4.350 -0.001 0.000 0.253 54 E C -1.843 174.790 176.600 0.056 0.000 1.189 54 E CA -1.611 54.800 56.400 0.019 0.000 1.252 54 E CB 0.957 30.660 29.700 0.005 0.000 1.408 54 E HN 0.602 nan 8.360 nan 0.000 0.464 55 P HA 0.228 nan 4.420 nan 0.000 0.256 55 P C 0.292 177.660 177.300 0.114 0.000 1.054 55 P CA -0.074 63.100 63.100 0.123 0.000 1.117 55 P CB 0.182 32.000 31.700 0.197 0.000 1.070 56 G N 1.991 110.927 108.800 0.227 0.000 2.761 56 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.344 56 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.344 56 G C -0.355 174.560 174.900 0.025 0.000 0.127 56 G CA 0.537 45.739 45.100 0.170 0.000 1.225 56 G HN 0.420 nan 8.290 nan 0.000 0.515 57 E N 0.858 121.012 120.200 -0.077 0.000 2.408 57 E HA 0.458 4.807 4.350 -0.001 0.000 0.275 57 E C -0.232 176.271 176.600 -0.161 0.000 0.935 57 E CA -1.074 55.267 56.400 -0.098 0.000 0.775 57 E CB 1.898 31.533 29.700 -0.110 0.000 1.277 57 E HN 0.396 nan 8.360 nan 0.000 0.455 58 I N 2.006 122.484 120.570 -0.154 0.000 2.331 58 I HA 0.195 4.365 4.170 -0.001 0.000 0.292 58 I C -0.290 175.586 176.117 -0.403 0.000 0.998 58 I CA -0.134 61.014 61.300 -0.255 0.000 1.267 58 I CB 1.033 38.910 38.000 -0.204 0.000 1.386 58 I HN 0.267 nan 8.210 nan 0.000 0.476 59 Q N 5.131 124.689 119.800 -0.404 0.000 2.353 59 Q HA 0.510 4.850 4.340 -0.001 0.000 0.268 59 Q C -1.734 174.216 176.000 -0.083 0.000 1.045 59 Q CA -0.690 54.973 55.803 -0.232 0.000 0.811 59 Q CB 2.666 31.339 28.738 -0.108 0.000 1.305 59 Q HN 0.405 nan 8.270 nan 0.000 0.447 60 Y N 1.031 121.492 120.300 0.268 0.000 2.377 60 Y HA 0.391 4.941 4.550 -0.000 0.000 0.339 60 Y C -0.509 175.185 175.900 -0.342 0.000 1.011 60 Y CA -1.158 56.961 58.100 0.031 0.000 1.093 60 Y CB 1.023 39.399 38.460 -0.140 0.000 1.201 60 Y HN 0.456 nan 8.280 nan 0.000 0.455 61 L N 6.057 126.888 121.223 -0.653 0.000 2.363 61 L HA 0.361 4.701 4.340 -0.001 0.000 0.286 61 L C -0.641 175.736 176.870 -0.821 0.000 1.106 61 L CA -0.687 53.451 54.840 -1.170 0.000 0.859 61 L CB -0.656 40.525 42.059 -1.463 0.000 1.223 61 L HN 0.480 nan 8.230 nan 0.000 0.446 62 I N 2.594 122.668 120.570 -0.826 0.000 2.317 62 I HA 0.357 4.527 4.170 -0.001 0.000 0.286 62 I C 0.291 175.710 176.117 -1.162 0.000 1.119 62 I CA -1.189 59.478 61.300 -1.055 0.000 1.228 62 I CB 0.013 37.234 38.000 -1.298 0.000 1.476 62 I HN 0.532 nan 8.210 nan 0.000 0.514 63 K N 4.734 124.668 120.400 -0.776 0.000 2.530 63 K HA 0.019 4.339 4.320 -0.001 0.000 0.280 63 K C -1.174 175.050 176.600 -0.626 0.000 1.004 63 K CA 0.444 56.366 56.287 -0.609 0.000 1.071 63 K CB 0.305 32.501 32.500 -0.507 0.000 0.876 63 K HN 0.575 nan 8.250 nan 0.000 0.487 64 W N 3.990 125.244 121.300 -0.077 0.000 2.448 64 W HA 0.294 4.954 4.660 -0.001 0.000 0.339 64 W C 0.088 176.647 176.519 0.067 0.000 1.124 64 W CA -0.797 56.567 57.345 0.031 0.000 1.262 64 W CB 0.672 30.214 29.460 0.136 0.000 1.251 64 W HN 0.416 nan 8.180 nan 0.000 0.597 65 K N 1.443 122.022 120.400 0.298 0.000 2.368 65 K HA 0.333 4.652 4.320 -0.001 0.000 0.282 65 K C 0.999 177.652 176.600 0.089 0.000 1.035 65 K CA 1.075 57.446 56.287 0.141 0.000 0.973 65 K CB 0.204 32.769 32.500 0.109 0.000 0.957 65 K HN 0.869 nan 8.250 nan 0.000 0.474 66 G N 3.562 112.325 108.800 -0.062 0.000 2.176 66 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.253 66 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.253 66 G C -0.843 173.676 174.900 -0.635 0.000 0.979 66 G CA 0.176 45.068 45.100 -0.347 0.000 0.641 66 G HN 0.671 nan 8.290 nan 0.000 0.530 67 W N 0.857 122.178 121.300 0.035 0.000 3.022 67 W HA 0.634 5.294 4.660 -0.000 0.000 0.335 67 W C 0.653 177.247 176.519 0.125 0.000 1.133 67 W CA -0.375 56.994 57.345 0.041 0.000 1.219 67 W CB 1.408 30.865 29.460 -0.004 0.000 1.409 67 W HN 0.388 nan 8.180 nan 0.000 0.507 68 S N -0.425 115.560 115.700 0.475 0.000 2.624 68 S HA 0.072 4.542 4.470 -0.001 0.000 0.263 68 S C 0.615 175.404 174.600 0.315 0.000 1.287 68 S CA -0.207 58.197 58.200 0.340 0.000 0.990 68 S CB 0.689 64.078 63.200 0.314 0.000 0.950 68 S HN 0.634 nan 8.310 nan 0.000 0.561 69 H N 0.768 119.938 119.070 0.167 0.000 2.426 69 H HA -0.102 4.454 4.556 -0.001 0.000 0.298 69 H C 1.811 177.192 175.328 0.088 0.000 1.107 69 H CA 1.905 58.016 56.048 0.104 0.000 1.298 69 H CB -0.685 29.101 29.762 0.040 0.000 1.377 69 H HN 0.693 nan 8.280 nan 0.000 0.519 70 I N -1.383 119.287 120.570 0.168 0.000 2.530 70 I HA -0.224 3.946 4.170 -0.001 0.000 0.257 70 I C 1.255 177.391 176.117 0.032 0.000 1.179 70 I CA 1.722 63.056 61.300 0.058 0.000 1.440 70 I CB -0.232 37.761 38.000 -0.012 0.000 1.087 70 I HN 0.300 nan 8.210 nan 0.000 0.440 71 H N 1.304 120.513 119.070 0.232 0.000 2.539 71 H HA 0.234 4.790 4.556 -0.000 0.000 0.269 71 H C 0.105 175.504 175.328 0.119 0.000 0.980 71 H CA -0.182 55.970 56.048 0.173 0.000 1.152 71 H CB -0.294 29.544 29.762 0.126 0.000 1.407 71 H HN 0.426 nan 8.280 nan 0.000 0.564 72 N N 2.341 121.139 118.700 0.163 0.000 2.407 72 N HA -0.024 4.715 4.740 -0.001 0.000 0.250 72 N C 0.851 176.352 175.510 -0.016 0.000 1.236 72 N CA 0.476 53.544 53.050 0.031 0.000 0.879 72 N CB 0.861 39.250 38.487 -0.163 0.000 1.088 72 N HN 0.327 nan 8.380 nan 0.000 0.450 73 T N -2.617 111.950 114.554 0.021 0.000 2.888 73 T HA 0.616 4.966 4.350 -0.001 0.000 0.288 73 T C -1.026 173.573 174.700 -0.169 0.000 1.063 73 T CA -0.909 61.193 62.100 0.004 0.000 1.010 73 T CB 0.873 69.855 68.868 0.190 0.000 1.214 73 T HN 0.399 nan 8.240 nan 0.000 0.533 74 W N 1.226 122.515 121.300 -0.019 0.000 2.349 74 W HA 0.611 5.271 4.660 -0.000 0.000 0.309 74 W C 0.271 176.775 176.519 -0.026 0.000 1.083 74 W CA -0.394 56.915 57.345 -0.060 0.000 1.224 74 W CB 1.205 30.613 29.460 -0.087 0.000 1.256 74 W HN 0.595 nan 8.180 nan 0.000 0.461 75 E N 1.265 121.570 120.200 0.175 0.000 2.370 75 E HA 0.613 4.963 4.350 -0.001 0.000 0.259 75 E C -0.882 175.816 176.600 0.163 0.000 0.947 75 E CA -0.952 55.542 56.400 0.158 0.000 0.809 75 E CB 2.021 31.816 29.700 0.157 0.000 1.300 75 E HN 0.092 nan 8.360 nan 0.000 0.419 76 T N 0.090 114.742 114.554 0.163 0.000 2.903 76 T HA 0.136 4.485 4.350 -0.001 0.000 0.299 76 T C 0.864 175.701 174.700 0.227 0.000 1.093 76 T CA -0.528 61.675 62.100 0.172 0.000 1.002 76 T CB 1.817 70.729 68.868 0.074 0.000 1.127 76 T HN 0.524 nan 8.240 nan 0.000 0.488 77 E N 1.285 121.663 120.200 0.297 0.000 2.108 77 E HA -0.255 4.094 4.350 -0.001 0.000 0.203 77 E C 1.786 178.478 176.600 0.153 0.000 1.022 77 E CA 2.261 58.803 56.400 0.237 0.000 0.823 77 E CB 0.099 29.934 29.700 0.225 0.000 0.744 77 E HN 0.717 nan 8.360 nan 0.000 0.456 78 E N -0.573 119.701 120.200 0.123 0.000 2.077 78 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 78 E C 2.046 178.698 176.600 0.087 0.000 0.989 78 E CA 1.963 58.416 56.400 0.089 0.000 0.800 78 E CB -0.164 29.576 29.700 0.068 0.000 0.746 78 E HN 0.466 nan 8.360 nan 0.000 0.452 79 T N -0.313 114.300 114.554 0.098 0.000 2.777 79 T HA -0.101 4.249 4.350 -0.001 0.000 0.266 79 T C 2.031 176.800 174.700 0.115 0.000 1.040 79 T CA 0.741 62.897 62.100 0.094 0.000 1.141 79 T CB -0.184 68.744 68.868 0.100 0.000 0.868 79 T HN 0.042 nan 8.240 nan 0.000 0.444 80 L N 2.301 123.611 121.223 0.146 0.000 2.046 80 L HA 0.021 4.361 4.340 -0.001 0.000 0.208 80 L C 2.672 179.617 176.870 0.124 0.000 1.077 80 L CA 2.192 57.131 54.840 0.166 0.000 0.747 80 L CB -1.615 40.544 42.059 0.167 0.000 0.896 80 L HN 0.510 nan 8.230 nan 0.000 0.432 81 K N 1.779 122.244 120.400 0.108 0.000 2.001 81 K HA -0.302 4.017 4.320 -0.001 0.000 0.223 81 K C 1.816 178.455 176.600 0.066 0.000 1.055 81 K CA 2.556 58.892 56.287 0.083 0.000 0.965 81 K CB -0.794 31.751 32.500 0.074 0.000 0.730 81 K HN 0.408 nan 8.250 nan 0.000 0.449 82 Q N 0.017 119.851 119.800 0.057 0.000 2.515 82 Q HA -0.023 4.317 4.340 -0.001 0.000 0.212 82 Q C 1.740 177.759 176.000 0.032 0.000 0.970 82 Q CA 1.244 57.071 55.803 0.040 0.000 0.941 82 Q CB 0.068 28.826 28.738 0.033 0.000 0.998 82 Q HN 0.627 nan 8.270 nan 0.000 0.518 83 Q N 0.013 119.838 119.800 0.042 0.000 2.297 83 Q HA 0.105 4.445 4.340 -0.001 0.000 0.203 83 Q C -0.254 175.763 176.000 0.029 0.000 0.931 83 Q CA 0.248 56.063 55.803 0.020 0.000 0.885 83 Q CB 0.549 29.293 28.738 0.010 0.000 0.991 83 Q HN 0.455 nan 8.270 nan 0.000 0.498 84 N N 0.287 119.020 118.700 0.055 0.000 2.862 84 N HA -0.119 4.620 4.740 -0.001 0.000 0.246 84 N C -0.551 175.003 175.510 0.074 0.000 1.101 84 N CA 0.800 53.885 53.050 0.058 0.000 0.679 84 N CB -2.008 36.501 38.487 0.038 0.000 0.986 84 N HN 0.207 nan 8.380 nan 0.000 0.557 85 V N -1.111 118.872 119.914 0.116 0.000 2.775 85 V HA 0.527 4.646 4.120 -0.001 0.000 0.299 85 V C 1.079 177.258 176.094 0.141 0.000 1.062 85 V CA -0.497 61.904 62.300 0.168 0.000 1.063 85 V CB 1.333 33.351 31.823 0.325 0.000 0.994 85 V HN 0.171 nan 8.190 nan 0.000 0.483 86 R N 2.784 123.363 120.500 0.132 0.000 2.549 86 R HA 0.688 5.028 4.340 -0.001 0.000 0.267 86 R C 0.940 177.303 176.300 0.105 0.000 1.045 86 R CA -0.233 55.926 56.100 0.097 0.000 1.115 86 R CB 0.432 30.777 30.300 0.074 0.000 1.121 86 R HN 1.774 nan 8.270 nan 0.000 0.543 87 G N 0.236 109.081 108.800 0.076 0.000 2.163 87 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.213 87 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.213 87 G C 0.826 175.768 174.900 0.070 0.000 0.991 87 G CA 0.037 45.178 45.100 0.068 0.000 0.653 87 G HN 0.398 nan 8.290 nan 0.000 0.518 88 M N 0.185 119.828 119.600 0.072 0.000 2.195 88 M HA -0.090 4.389 4.480 -0.001 0.000 0.260 88 M C 2.369 178.673 176.300 0.006 0.000 1.066 88 M CA 2.272 57.612 55.300 0.066 0.000 1.089 88 M CB -0.891 31.745 32.600 0.061 0.000 1.377 88 M HN 0.389 nan 8.290 nan 0.000 0.411 89 K N 1.186 121.582 120.400 -0.008 0.000 2.089 89 K HA -0.185 4.135 4.320 -0.001 0.000 0.210 89 K C 1.757 178.295 176.600 -0.103 0.000 1.048 89 K CA 1.651 57.913 56.287 -0.042 0.000 0.926 89 K CB -0.255 32.228 32.500 -0.028 0.000 0.714 89 K HN 0.274 nan 8.250 nan 0.000 0.448 90 K N 0.459 120.790 120.400 -0.115 0.000 2.074 90 K HA -0.181 4.138 4.320 -0.001 0.000 0.209 90 K C 2.165 178.412 176.600 -0.589 0.000 1.048 90 K CA 1.539 57.668 56.287 -0.264 0.000 0.926 90 K CB -0.554 31.867 32.500 -0.132 0.000 0.713 90 K HN 0.289 nan 8.250 nan 0.000 0.444 91 L N 1.732 122.687 121.223 -0.446 0.000 1.970 91 L HA -0.272 4.068 4.340 -0.001 0.000 0.212 91 L C 1.999 178.663 176.870 -0.343 0.000 1.071 91 L CA 1.781 56.335 54.840 -0.476 0.000 0.751 91 L CB -0.536 41.494 42.059 -0.048 0.000 0.889 91 L HN 0.265 nan 8.230 nan 0.000 0.432 92 D N 0.020 120.308 120.400 -0.186 0.000 2.160 92 D HA -0.249 4.391 4.640 -0.001 0.000 0.189 92 D C 1.763 177.965 176.300 -0.163 0.000 1.003 92 D CA 1.730 55.651 54.000 -0.131 0.000 0.846 92 D CB -0.570 40.179 40.800 -0.085 0.000 0.949 92 D HN 0.420 nan 8.370 nan 0.000 0.446 93 N N -0.105 118.487 118.700 -0.180 0.000 2.289 93 N HA -0.177 4.563 4.740 -0.001 0.000 0.184 93 N C 1.767 177.158 175.510 -0.199 0.000 1.016 93 N CA 0.518 53.470 53.050 -0.164 0.000 0.872 93 N CB -0.478 37.925 38.487 -0.140 0.000 0.973 93 N HN 0.354 nan 8.380 nan 0.000 0.433 94 Y N 1.674 121.702 120.300 -0.453 0.000 2.286 94 Y HA 0.060 4.610 4.550 -0.001 0.000 0.293 94 Y C 1.197 176.947 175.900 -0.250 0.000 1.124 94 Y CA 1.049 58.877 58.100 -0.454 0.000 1.178 94 Y CB 0.019 37.932 38.460 -0.911 0.000 1.010 94 Y HN -0.115 nan 8.280 nan 0.000 0.536 95 K N 0.878 121.096 120.400 -0.302 0.000 2.773 95 K HA -0.075 4.245 4.320 -0.001 0.000 0.222 95 K C -0.071 176.411 176.600 -0.196 0.000 0.985 95 K CA 0.354 56.521 56.287 -0.201 0.000 1.126 95 K CB -0.195 32.252 32.500 -0.087 0.000 0.919 95 K HN -0.086 nan 8.250 nan 0.000 0.487 96 K N 1.732 121.973 120.400 -0.266 0.000 2.423 96 K HA 0.187 4.506 4.320 -0.001 0.000 0.234 96 K C -1.477 175.018 176.600 -0.175 0.000 1.051 96 K CA -0.334 55.845 56.287 -0.180 0.000 1.021 96 K CB 0.652 33.066 32.500 -0.143 0.000 1.474 96 K HN -0.162 nan 8.250 nan 0.000 0.474 97 K N 0.912 121.230 120.400 -0.136 0.000 2.535 97 K HA 0.545 4.865 4.320 -0.001 0.000 0.251 97 K C -0.879 175.683 176.600 -0.062 0.000 0.942 97 K CA -0.446 55.779 56.287 -0.103 0.000 0.798 97 K CB 1.765 34.193 32.500 -0.119 0.000 1.267 97 K HN 0.440 nan 8.250 nan 0.000 0.434 98 D N 0.611 120.984 120.400 -0.045 0.000 2.687 98 D HA 0.796 5.436 4.640 -0.001 0.000 0.264 98 D C -0.444 175.844 176.300 -0.021 0.000 1.091 98 D CA -0.165 53.817 54.000 -0.030 0.000 1.123 98 D CB 0.781 41.565 40.800 -0.027 0.000 1.407 98 D HN 0.591 nan 8.370 nan 0.000 0.591 99 Q N 0.000 119.791 119.800 -0.014 0.000 2.315 99 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 99 Q CA 0.000 55.797 55.803 -0.009 0.000 1.022 99 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 99 Q HN 0.000 nan 8.270 nan 0.000 0.481