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 2z0r_1_D DATA FIRST_RESID 5 DATA SEQUENCE LSGTWYVLEG DPGEHLVVEA LGERLSGIWT SRELAEAFLA HHPHLGXRVS DATA SEQUENCE ALESRALKEA YLRALGXLQV EAVXVDYRPG THRAQVARVK DLLEEVR 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 177.096 176.870 0.377 0.000 1.165 5 L CA 0.000 54.947 54.840 0.179 0.000 0.813 5 L CB 0.000 42.102 42.059 0.072 0.000 0.961 6 S N -0.570 115.255 115.700 0.209 0.000 2.428 6 S HA 0.084 4.554 4.470 -0.000 0.000 0.230 6 S C 1.219 175.896 174.600 0.129 0.000 1.014 6 S CA 0.696 58.987 58.200 0.151 0.000 0.957 6 S CB 0.020 63.273 63.200 0.089 0.000 0.784 6 S HN 0.371 nan 8.310 nan 0.000 0.499 7 G N 0.986 109.887 108.800 0.169 0.000 2.509 7 G HA2 0.438 4.398 3.960 -0.000 0.000 0.269 7 G HA3 0.438 4.398 3.960 -0.000 0.000 0.269 7 G C -0.604 174.381 174.900 0.143 0.000 1.416 7 G CA -0.606 44.575 45.100 0.135 0.000 1.052 7 G HN 0.232 nan 8.290 nan 0.000 0.542 8 T N 1.436 116.049 114.554 0.100 0.000 2.769 8 T HA 0.133 4.483 4.350 -0.000 0.000 0.293 8 T C -0.558 174.164 174.700 0.038 0.000 0.931 8 T CA 0.139 62.211 62.100 -0.047 0.000 1.139 8 T CB 0.015 68.797 68.868 -0.142 0.000 0.881 8 T HN 0.248 nan 8.240 nan 0.000 0.532 9 W N 3.211 124.354 121.300 -0.261 0.000 2.202 9 W HA 0.372 5.032 4.660 0.000 0.000 0.332 9 W C -0.276 176.000 176.519 -0.405 0.000 1.263 9 W CA -1.303 55.924 57.345 -0.198 0.000 1.223 9 W CB -0.294 29.051 29.460 -0.193 0.000 1.128 9 W HN 0.569 nan 8.180 nan 0.000 0.573 10 Y N 1.767 122.213 120.300 0.244 0.000 2.331 10 Y HA 0.459 5.009 4.550 -0.000 0.000 0.334 10 Y C 0.386 176.444 175.900 0.263 0.000 0.960 10 Y CA -1.068 57.148 58.100 0.194 0.000 1.130 10 Y CB 1.317 39.885 38.460 0.179 0.000 1.164 10 Y HN 0.209 nan 8.280 nan 0.000 0.458 11 V N 0.798 120.864 119.914 0.254 0.000 3.126 11 V HA 0.674 4.794 4.120 -0.000 0.000 0.314 11 V C -1.267 174.970 176.094 0.239 0.000 1.138 11 V CA -1.298 61.168 62.300 0.276 0.000 1.034 11 V CB 2.050 33.871 31.823 -0.003 0.000 1.075 11 V HN 0.425 nan 8.190 nan 0.000 0.442 12 L N 2.003 123.405 121.223 0.299 0.000 2.289 12 L HA 0.641 4.981 4.340 -0.000 0.000 0.285 12 L C 0.199 177.176 176.870 0.177 0.000 1.049 12 L CA 0.292 55.255 54.840 0.204 0.000 0.804 12 L CB 0.758 42.954 42.059 0.228 0.000 1.195 12 L HN 0.861 nan 8.230 nan 0.000 0.428 13 E N 1.073 121.335 120.200 0.103 0.000 2.317 13 E HA 0.694 5.044 4.350 -0.000 0.000 0.270 13 E C -0.226 176.391 176.600 0.029 0.000 0.885 13 E CA -0.487 55.941 56.400 0.047 0.000 0.760 13 E CB 2.393 32.120 29.700 0.046 0.000 1.227 13 E HN 0.703 nan 8.360 nan 0.000 0.434 14 G N 1.689 110.488 108.800 -0.001 0.000 2.890 14 G HA2 0.099 4.059 3.960 -0.000 0.000 0.199 14 G HA3 0.099 4.059 3.960 -0.000 0.000 0.199 14 G C -0.441 174.457 174.900 -0.003 0.000 1.729 14 G CA -0.210 44.895 45.100 0.009 0.000 0.767 14 G HN 0.411 nan 8.290 nan 0.000 0.804 15 D N 1.963 122.358 120.400 -0.008 0.000 2.339 15 D HA 0.386 5.026 4.640 -0.000 0.000 0.245 15 D C -2.231 174.052 176.300 -0.027 0.000 1.115 15 D CA -0.820 53.175 54.000 -0.008 0.000 0.917 15 D CB 1.162 41.961 40.800 -0.002 0.000 1.192 15 D HN -0.118 nan 8.370 nan 0.000 0.428 16 P HA 0.135 nan 4.420 nan 0.000 0.264 16 P C 0.660 177.943 177.300 -0.029 0.000 1.193 16 P CA 0.435 63.525 63.100 -0.018 0.000 0.763 16 P CB 0.561 32.263 31.700 0.002 0.000 0.810 17 G N 1.634 110.401 108.800 -0.055 0.000 2.159 17 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.256 17 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.256 17 G C 0.076 174.924 174.900 -0.087 0.000 0.977 17 G CA -0.043 45.040 45.100 -0.029 0.000 0.652 17 G HN 0.629 nan 8.290 nan 0.000 0.531 18 E N 0.684 120.766 120.200 -0.198 0.000 2.197 18 E HA 0.578 4.928 4.350 -0.000 0.000 0.281 18 E C -0.515 175.874 176.600 -0.350 0.000 0.995 18 E CA -0.844 55.465 56.400 -0.151 0.000 0.808 18 E CB 0.596 30.260 29.700 -0.060 0.000 1.093 18 E HN 0.405 nan 8.360 nan 0.000 0.394 19 H N 3.700 122.810 119.070 0.066 0.000 2.717 19 H HA 0.225 4.781 4.556 -0.000 0.000 0.366 19 H C -0.591 174.787 175.328 0.084 0.000 1.132 19 H CA -0.763 55.338 56.048 0.088 0.000 1.180 19 H CB 1.562 31.349 29.762 0.041 0.000 1.678 19 H HN 0.518 nan 8.280 nan 0.000 0.537 20 L N 3.925 125.285 121.223 0.228 0.000 2.407 20 L HA 0.147 4.487 4.340 -0.000 0.000 0.282 20 L C -0.693 176.260 176.870 0.138 0.000 1.110 20 L CA -0.260 54.686 54.840 0.177 0.000 0.863 20 L CB -0.114 42.075 42.059 0.215 0.000 1.207 20 L HN 0.226 nan 8.230 nan 0.000 0.454 21 V N 5.583 125.555 119.914 0.098 0.000 2.513 21 V HA 0.468 4.588 4.120 -0.000 0.000 0.299 21 V C -0.054 176.059 176.094 0.032 0.000 1.035 21 V CA -0.603 61.725 62.300 0.046 0.000 0.889 21 V CB 2.230 34.073 31.823 0.034 0.000 0.988 21 V HN 0.400 nan 8.190 nan 0.000 0.440 22 V N 3.575 123.487 119.914 -0.003 0.000 2.680 22 V HA 0.475 4.595 4.120 -0.000 0.000 0.309 22 V C -0.319 175.764 176.094 -0.019 0.000 1.052 22 V CA -0.744 61.554 62.300 -0.003 0.000 0.908 22 V CB 2.105 33.913 31.823 -0.026 0.000 1.001 22 V HN 0.905 nan 8.190 nan 0.000 0.431 23 E N 2.892 123.090 120.200 -0.005 0.000 2.113 23 E HA 0.749 5.099 4.350 -0.000 0.000 0.273 23 E C -0.436 176.159 176.600 -0.009 0.000 0.924 23 E CA -0.254 56.140 56.400 -0.010 0.000 0.764 23 E CB 1.935 31.634 29.700 -0.001 0.000 1.104 23 E HN 0.873 nan 8.360 nan 0.000 0.406 24 A N 2.414 125.222 122.820 -0.020 0.000 2.586 24 A HA 0.431 4.751 4.320 -0.000 0.000 0.291 24 A C -0.352 177.219 177.584 -0.023 0.000 1.062 24 A CA -0.772 51.257 52.037 -0.014 0.000 0.666 24 A CB 0.497 19.490 19.000 -0.012 0.000 1.281 24 A HN 0.656 nan 8.150 nan 0.000 0.421 25 L N -0.275 120.940 121.223 -0.014 0.000 4.040 25 L HA -0.273 4.067 4.340 -0.000 0.000 0.410 25 L C 1.383 178.242 176.870 -0.019 0.000 1.187 25 L CA 0.862 55.692 54.840 -0.017 0.000 0.956 25 L CB -1.940 40.103 42.059 -0.026 0.000 2.022 25 L HN 2.632 nan 8.230 nan 0.000 0.897 26 G N -0.788 108.003 108.800 -0.015 0.000 2.166 26 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 26 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 26 G C 0.135 175.022 174.900 -0.022 0.000 0.986 26 G CA 1.080 46.171 45.100 -0.015 0.000 0.683 26 G HN 0.604 nan 8.290 nan 0.000 0.527 27 E N -1.327 118.856 120.200 -0.029 0.000 2.410 27 E HA 0.620 4.970 4.350 -0.000 0.000 0.269 27 E C -0.055 176.520 176.600 -0.042 0.000 0.937 27 E CA -1.104 55.274 56.400 -0.037 0.000 0.793 27 E CB 1.369 31.041 29.700 -0.047 0.000 1.314 27 E HN 0.215 nan 8.360 nan 0.000 0.447 28 R N 1.401 121.872 120.500 -0.048 0.000 2.229 28 R HA 0.450 4.790 4.340 -0.000 0.000 0.328 28 R C -0.813 175.444 176.300 -0.073 0.000 1.009 28 R CA -0.254 55.816 56.100 -0.050 0.000 0.864 28 R CB 0.455 30.729 30.300 -0.044 0.000 1.085 28 R HN 0.269 nan 8.270 nan 0.000 0.453 29 L N 0.935 122.109 121.223 -0.082 0.000 2.341 29 L HA 0.593 4.933 4.340 -0.000 0.000 0.267 29 L C 0.156 176.954 176.870 -0.120 0.000 1.009 29 L CA -0.540 54.229 54.840 -0.119 0.000 0.819 29 L CB 2.012 43.981 42.059 -0.150 0.000 1.323 29 L HN 0.547 nan 8.230 nan 0.000 0.425 30 S N -0.034 115.577 115.700 -0.148 0.000 3.132 30 S HA 0.953 5.423 4.470 -0.000 0.000 0.322 30 S C -0.894 173.573 174.600 -0.222 0.000 1.124 30 S CA -0.041 58.089 58.200 -0.117 0.000 0.906 30 S CB 1.991 65.155 63.200 -0.061 0.000 1.349 30 S HN 0.882 nan 8.310 nan 0.000 0.686 31 G N 0.500 109.178 108.800 -0.203 0.000 2.703 31 G HA2 0.612 4.572 3.960 -0.000 0.000 0.294 31 G HA3 0.612 4.572 3.960 -0.000 0.000 0.294 31 G C -1.545 173.020 174.900 -0.558 0.000 1.451 31 G CA -0.431 44.348 45.100 -0.535 0.000 0.869 31 G HN 1.103 nan 8.290 nan 0.000 0.516 32 I N -2.541 117.539 120.570 -0.817 0.000 2.828 32 I HA 0.814 4.984 4.170 -0.000 0.000 0.302 32 I C -1.220 174.450 176.117 -0.745 0.000 1.101 32 I CA -1.442 59.547 61.300 -0.518 0.000 1.031 32 I CB 2.734 40.456 38.000 -0.462 0.000 1.231 32 I HN 0.488 nan 8.210 nan 0.000 0.427 33 W N 2.221 123.477 121.300 -0.074 0.000 2.799 33 W HA 0.333 4.992 4.660 -0.000 0.000 0.349 33 W C 0.571 177.139 176.519 0.080 0.000 1.100 33 W CA -0.531 56.803 57.345 -0.020 0.000 1.174 33 W CB 2.344 31.812 29.460 0.014 0.000 1.427 33 W HN 0.719 nan 8.180 nan 0.000 0.547 34 T N -2.100 112.597 114.554 0.239 0.000 3.086 34 T HA 0.086 4.436 4.350 -0.000 0.000 0.250 34 T C 0.423 175.297 174.700 0.290 0.000 1.074 34 T CA 0.132 62.379 62.100 0.244 0.000 0.988 34 T CB 0.089 69.021 68.868 0.107 0.000 0.988 34 T HN 0.287 nan 8.240 nan 0.000 0.530 35 S N -0.481 115.311 115.700 0.154 0.000 2.556 35 S HA 0.522 4.992 4.470 -0.000 0.000 0.271 35 S C 0.475 174.687 174.600 -0.647 0.000 1.135 35 S CA -1.044 57.009 58.200 -0.245 0.000 0.858 35 S CB 2.320 65.458 63.200 -0.105 0.000 1.114 35 S HN 0.131 nan 8.310 nan 0.000 0.468 36 R N 1.130 120.919 120.500 -1.186 0.000 2.073 36 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 36 R C 1.745 177.836 176.300 -0.348 0.000 1.134 36 R CA 2.147 57.739 56.100 -0.847 0.000 0.952 36 R CB -0.383 29.559 30.300 -0.597 0.000 0.850 36 R HN 0.887 nan 8.270 nan 0.000 0.433 37 E N 0.247 120.296 120.200 -0.252 0.000 2.110 37 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 37 E C 2.059 178.586 176.600 -0.122 0.000 0.988 37 E CA 1.272 57.587 56.400 -0.143 0.000 0.804 37 E CB -0.059 29.584 29.700 -0.095 0.000 0.745 37 E HN 0.368 nan 8.360 nan 0.000 0.458 38 L N 0.538 121.697 121.223 -0.106 0.000 1.994 38 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 38 L C 2.652 179.341 176.870 -0.301 0.000 1.071 38 L CA 1.131 55.941 54.840 -0.050 0.000 0.745 38 L CB -0.556 41.593 42.059 0.149 0.000 0.892 38 L HN 0.138 nan 8.230 nan 0.000 0.431 39 A N -0.486 122.034 122.820 -0.501 0.000 1.933 39 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 39 A C 2.208 179.501 177.584 -0.484 0.000 1.175 39 A CA 1.460 52.908 52.037 -0.982 0.000 0.628 39 A CB -0.376 18.314 19.000 -0.517 0.000 0.814 39 A HN 0.376 nan 8.150 nan 0.000 0.444 40 E N -0.194 119.854 120.200 -0.254 0.000 2.150 40 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 40 E C 2.286 178.839 176.600 -0.078 0.000 0.985 40 E CA 1.076 57.395 56.400 -0.135 0.000 0.814 40 E CB -0.373 29.266 29.700 -0.101 0.000 0.752 40 E HN 0.605 nan 8.360 nan 0.000 0.466 41 A N 0.719 123.500 122.820 -0.064 0.000 1.897 41 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 41 A C 2.020 179.687 177.584 0.139 0.000 1.181 41 A CA 0.886 52.951 52.037 0.047 0.000 0.620 41 A CB -0.727 18.292 19.000 0.032 0.000 0.821 41 A HN 0.278 nan 8.150 nan 0.000 0.443 42 F N 0.340 120.211 119.950 -0.130 0.000 2.134 42 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 42 F C 1.895 177.747 175.800 0.087 0.000 1.097 42 F CA 1.604 59.577 58.000 -0.045 0.000 1.264 42 F CB -0.199 38.636 39.000 -0.275 0.000 1.001 42 F HN 0.181 nan 8.300 nan 0.000 0.479 43 L N -0.016 121.196 121.223 -0.019 0.000 2.046 43 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 43 L C 2.622 179.460 176.870 -0.054 0.000 1.077 43 L CA 1.487 56.297 54.840 -0.050 0.000 0.747 43 L CB -0.843 41.185 42.059 -0.052 0.000 0.896 43 L HN 0.290 nan 8.230 nan 0.000 0.432 44 A N -1.113 121.686 122.820 -0.035 0.000 2.024 44 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 44 A C 1.643 179.095 177.584 -0.219 0.000 1.164 44 A CA 1.715 53.686 52.037 -0.111 0.000 0.643 44 A CB -0.802 18.137 19.000 -0.102 0.000 0.806 44 A HN 0.618 nan 8.150 nan 0.000 0.451 45 H N -1.893 117.065 119.070 -0.187 0.000 2.539 45 H HA 0.165 4.721 4.556 -0.000 0.000 0.267 45 H C -0.338 174.612 175.328 -0.630 0.000 0.982 45 H CA 0.593 56.447 56.048 -0.323 0.000 1.146 45 H CB 0.061 29.648 29.762 -0.293 0.000 1.382 45 H HN 0.647 nan 8.280 nan 0.000 0.577 46 H N -0.492 118.424 119.070 -0.257 0.000 2.336 46 H HA 0.262 4.818 4.556 -0.000 0.000 0.230 46 H C -2.377 172.834 175.328 -0.195 0.000 1.426 46 H CA -2.095 53.812 56.048 -0.234 0.000 1.359 46 H CB 0.265 29.828 29.762 -0.332 0.000 1.555 46 H HN 0.199 nan 8.280 nan 0.000 0.512 47 P HA 0.040 nan 4.420 nan 0.000 0.272 47 P C -0.007 177.086 177.300 -0.345 0.000 1.240 47 P CA -0.003 62.843 63.100 -0.424 0.000 0.791 47 P CB 0.575 31.849 31.700 -0.709 0.000 0.978 48 H N -1.035 118.031 119.070 -0.006 0.000 2.899 48 H HA -0.121 4.435 4.556 -0.000 0.000 0.282 48 H C 0.259 175.599 175.328 0.021 0.000 1.198 48 H CA 0.507 56.557 56.048 0.004 0.000 1.140 48 H CB -2.236 27.525 29.762 -0.002 0.000 1.317 48 H HN 0.362 nan 8.280 nan 0.000 0.375 49 L N -0.621 120.656 121.223 0.089 0.000 2.766 49 L HA 0.350 4.690 4.340 -0.000 0.000 0.242 49 L C 1.585 178.496 176.870 0.068 0.000 1.136 49 L CA 0.344 55.237 54.840 0.088 0.000 0.933 49 L CB 0.667 42.783 42.059 0.096 0.000 1.241 49 L HN 0.493 nan 8.230 nan 0.000 0.522 53 V N 2.076 122.011 119.914 0.035 0.000 2.432 53 V HA 0.533 4.653 4.120 -0.000 0.000 0.275 53 V C -0.061 176.094 176.094 0.103 0.000 1.043 53 V CA -0.086 62.252 62.300 0.063 0.000 0.925 53 V CB 1.233 33.076 31.823 0.033 0.000 0.985 53 V HN 0.866 nan 8.190 nan 0.000 0.466 54 S N 3.469 119.242 115.700 0.122 0.000 2.570 54 S HA 0.908 5.378 4.470 -0.000 0.000 0.286 54 S C -0.494 174.137 174.600 0.053 0.000 1.099 54 S CA -0.631 57.624 58.200 0.093 0.000 0.913 54 S CB 2.095 65.328 63.200 0.055 0.000 1.085 54 S HN 1.129 nan 8.310 nan 0.000 0.480 55 A N 1.915 124.713 122.820 -0.038 0.000 2.312 55 A HA 0.753 5.073 4.320 -0.000 0.000 0.326 55 A C -0.544 176.900 177.584 -0.233 0.000 1.172 55 A CA -0.879 50.975 52.037 -0.304 0.000 0.821 55 A CB 0.254 19.027 19.000 -0.378 0.000 1.166 55 A HN 0.872 nan 8.150 nan 0.000 0.493 56 L N 2.744 123.793 121.223 -0.291 0.000 2.313 56 L HA 0.331 4.671 4.340 -0.000 0.000 0.273 56 L C 0.276 176.969 176.870 -0.294 0.000 1.028 56 L CA -0.170 54.527 54.840 -0.238 0.000 0.871 56 L CB 1.028 42.943 42.059 -0.239 0.000 1.242 56 L HN 0.888 nan 8.230 nan 0.000 0.434 57 E N 0.367 120.432 120.200 -0.224 0.000 2.190 57 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 57 E C 0.833 177.316 176.600 -0.195 0.000 0.978 57 E CA 0.387 56.670 56.400 -0.195 0.000 0.839 57 E CB 0.357 29.984 29.700 -0.123 0.000 0.787 57 E HN 0.649 nan 8.360 nan 0.000 0.473 58 S N -0.426 115.164 115.700 -0.183 0.000 2.713 58 S HA 0.352 4.821 4.470 -0.000 0.000 0.283 58 S C 0.817 175.284 174.600 -0.222 0.000 1.161 58 S CA -0.837 57.264 58.200 -0.166 0.000 0.999 58 S CB 1.720 64.853 63.200 -0.111 0.000 1.039 58 S HN -0.033 nan 8.310 nan 0.000 0.548 59 R N 0.080 120.472 120.500 -0.180 0.000 2.115 59 R HA 0.014 4.354 4.340 -0.000 0.000 0.226 59 R C 2.399 178.609 176.300 -0.150 0.000 1.100 59 R CA 1.089 57.075 56.100 -0.191 0.000 0.980 59 R CB -0.786 29.438 30.300 -0.128 0.000 0.875 59 R HN 0.800 nan 8.270 nan 0.000 0.445 60 A N 1.015 123.770 122.820 -0.108 0.000 1.898 60 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 60 A C 1.946 179.491 177.584 -0.065 0.000 1.181 60 A CA 1.072 53.066 52.037 -0.071 0.000 0.620 60 A CB -0.238 18.730 19.000 -0.052 0.000 0.819 60 A HN 0.071 nan 8.150 nan 0.000 0.442 61 L N -0.104 121.065 121.223 -0.090 0.000 2.056 61 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 61 L C 2.344 179.175 176.870 -0.065 0.000 1.078 61 L CA 1.875 56.675 54.840 -0.066 0.000 0.749 61 L CB -0.746 41.257 42.059 -0.093 0.000 0.901 61 L HN 0.334 nan 8.230 nan 0.000 0.433 62 K N -0.586 119.689 120.400 -0.208 0.000 2.026 62 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 62 K C 2.050 178.620 176.600 -0.051 0.000 1.048 62 K CA 1.588 57.692 56.287 -0.305 0.000 0.929 62 K CB -0.155 31.842 32.500 -0.839 0.000 0.713 62 K HN 0.354 nan 8.250 nan 0.000 0.439 63 E N 0.811 120.968 120.200 -0.073 0.000 2.077 63 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 63 E C 1.965 178.590 176.600 0.041 0.000 0.989 63 E CA 1.013 57.410 56.400 -0.004 0.000 0.800 63 E CB -0.042 29.640 29.700 -0.030 0.000 0.746 63 E HN 0.304 nan 8.360 nan 0.000 0.452 64 A N 0.462 123.309 122.820 0.045 0.000 1.940 64 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 64 A C 2.053 179.705 177.584 0.114 0.000 1.176 64 A CA 1.554 53.629 52.037 0.063 0.000 0.631 64 A CB -0.970 18.066 19.000 0.060 0.000 0.814 64 A HN 0.613 nan 8.150 nan 0.000 0.446 65 Y N 0.530 120.859 120.300 0.048 0.000 2.145 65 Y HA -0.158 4.392 4.550 -0.000 0.000 0.286 65 Y C 1.894 177.823 175.900 0.048 0.000 1.145 65 Y CA 1.925 60.087 58.100 0.103 0.000 1.148 65 Y CB -0.306 38.243 38.460 0.149 0.000 0.981 65 Y HN 0.211 nan 8.280 nan 0.000 0.507 66 L N -0.227 121.014 121.223 0.029 0.000 2.141 66 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 66 L C 2.510 179.310 176.870 -0.117 0.000 1.094 66 L CA 1.230 56.029 54.840 -0.069 0.000 0.763 66 L CB -0.451 41.672 42.059 0.108 0.000 0.908 66 L HN 0.152 nan 8.230 nan 0.000 0.437 67 R N -0.076 120.388 120.500 -0.061 0.000 2.115 67 R HA -0.062 4.278 4.340 -0.000 0.000 0.226 67 R C 2.435 178.690 176.300 -0.077 0.000 1.100 67 R CA 1.126 57.196 56.100 -0.051 0.000 0.980 67 R CB -0.355 29.936 30.300 -0.015 0.000 0.875 67 R HN 0.322 nan 8.270 nan 0.000 0.445 68 A N 1.302 124.063 122.820 -0.099 0.000 1.897 68 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 68 A C 2.154 179.618 177.584 -0.200 0.000 1.181 68 A CA 0.909 52.899 52.037 -0.078 0.000 0.620 68 A CB -0.458 18.575 19.000 0.054 0.000 0.821 68 A HN 0.144 nan 8.150 nan 0.000 0.443 69 L N -0.129 120.846 121.223 -0.415 0.000 2.042 69 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 69 L C 2.042 178.784 176.870 -0.214 0.000 1.076 69 L CA 0.475 55.060 54.840 -0.425 0.000 0.749 69 L CB -1.156 40.590 42.059 -0.521 0.000 0.893 69 L HN 0.500 nan 8.230 nan 0.000 0.432 73 Q N -0.161 119.607 119.800 -0.052 0.000 2.481 73 Q HA -0.157 4.183 4.340 -0.000 0.000 0.272 73 Q C -0.142 175.822 176.000 -0.061 0.000 1.157 73 Q CA 0.653 56.426 55.803 -0.049 0.000 0.935 73 Q CB -2.175 26.543 28.738 -0.032 0.000 1.338 73 Q HN 0.326 nan 8.270 nan 0.000 0.494 74 V N 0.819 120.679 119.914 -0.089 0.000 2.348 74 V HA 0.094 4.214 4.120 -0.000 0.000 0.270 74 V C 1.492 177.525 176.094 -0.103 0.000 1.037 74 V CA 0.020 62.257 62.300 -0.104 0.000 0.872 74 V CB 1.404 33.138 31.823 -0.149 0.000 1.002 74 V HN 0.229 nan 8.190 nan 0.000 0.464 75 E N 3.045 123.195 120.200 -0.084 0.000 2.250 75 E HA 0.314 4.664 4.350 -0.000 0.000 0.192 75 E C 0.627 177.177 176.600 -0.083 0.000 0.986 75 E CA 0.625 56.981 56.400 -0.074 0.000 0.849 75 E CB 0.774 30.439 29.700 -0.058 0.000 0.797 75 E HN 0.799 nan 8.360 nan 0.000 0.482 76 A N 0.579 123.339 122.820 -0.099 0.000 2.556 76 A HA 0.607 4.927 4.320 -0.000 0.000 0.294 76 A C -0.574 176.921 177.584 -0.148 0.000 1.091 76 A CA -0.720 51.249 52.037 -0.114 0.000 0.704 76 A CB 1.526 20.463 19.000 -0.104 0.000 1.300 76 A HN 0.011 nan 8.150 nan 0.000 0.406 80 D N 2.086 122.106 120.400 -0.635 0.000 2.689 80 D HA -0.225 4.414 4.640 -0.000 0.000 0.237 80 D C -0.179 176.049 176.300 -0.120 0.000 1.148 80 D CA 0.923 54.728 54.000 -0.325 0.000 0.656 80 D CB -0.477 40.272 40.800 -0.084 0.000 1.050 80 D HN 0.697 nan 8.370 nan 0.000 0.426 81 Y N 1.198 121.265 120.300 -0.387 0.000 2.729 81 Y HA 0.074 4.624 4.550 -0.000 0.000 0.331 81 Y C 0.854 176.854 175.900 0.166 0.000 1.208 81 Y CA 0.544 58.567 58.100 -0.129 0.000 1.521 81 Y CB 0.396 38.699 38.460 -0.262 0.000 1.233 81 Y HN -0.009 nan 8.280 nan 0.000 0.539 82 R N 6.173 126.492 120.500 -0.301 0.000 2.750 82 R HA 0.284 4.624 4.340 -0.000 0.000 0.281 82 R C -1.871 174.198 176.300 -0.386 0.000 0.972 82 R CA -1.853 54.119 56.100 -0.214 0.000 0.912 82 R CB 1.430 31.665 30.300 -0.109 0.000 1.187 82 R HN 0.412 nan 8.270 nan 0.000 0.464 83 P HA -0.035 nan 4.420 nan 0.000 0.225 83 P C -0.140 177.074 177.300 -0.143 0.000 1.148 83 P CA 0.701 63.679 63.100 -0.203 0.000 0.779 83 P CB 0.378 31.974 31.700 -0.174 0.000 0.780 84 G N -0.884 107.838 108.800 -0.131 0.000 2.417 84 G HA2 0.513 4.473 3.960 -0.000 0.000 0.282 84 G HA3 0.513 4.473 3.960 -0.000 0.000 0.282 84 G C -0.694 174.164 174.900 -0.070 0.000 1.388 84 G CA -0.150 44.904 45.100 -0.077 0.000 1.276 84 G HN 0.104 nan 8.290 nan 0.000 0.602 85 T N -1.237 113.282 114.554 -0.058 0.000 2.630 85 T HA 0.450 4.800 4.350 -0.000 0.000 0.300 85 T C 0.784 175.517 174.700 0.055 0.000 1.261 85 T CA -0.609 61.453 62.100 -0.064 0.000 1.060 85 T CB 0.834 69.572 68.868 -0.215 0.000 1.670 85 T HN 0.406 nan 8.240 nan 0.000 0.473 86 H N 0.589 119.650 119.070 -0.016 0.000 2.973 86 H HA 0.330 4.886 4.556 -0.000 0.000 0.305 86 H C 0.670 175.995 175.328 -0.004 0.000 1.008 86 H CA 0.004 56.047 56.048 -0.009 0.000 1.111 86 H CB 0.096 29.852 29.762 -0.009 0.000 1.572 86 H HN 0.057 nan 8.280 nan 0.000 0.805 87 R N 0.278 120.873 120.500 0.158 0.000 2.867 87 R HA 0.566 4.906 4.340 -0.000 0.000 0.268 87 R C -0.842 175.485 176.300 0.044 0.000 1.014 87 R CA -0.778 55.369 56.100 0.079 0.000 0.946 87 R CB 2.132 32.473 30.300 0.068 0.000 1.208 87 R HN 0.472 nan 8.270 nan 0.000 0.477 88 A N 1.424 124.273 122.820 0.048 0.000 2.445 88 A HA 0.172 4.492 4.320 -0.000 0.000 0.242 88 A C -0.301 177.277 177.584 -0.010 0.000 1.075 88 A CA 0.015 52.076 52.037 0.041 0.000 0.777 88 A CB 0.261 19.307 19.000 0.076 0.000 1.013 88 A HN 0.550 nan 8.150 nan 0.000 0.493 89 Q N 1.095 120.865 119.800 -0.050 0.000 2.400 89 Q HA 0.450 4.790 4.340 -0.000 0.000 0.255 89 Q C -1.150 174.781 176.000 -0.116 0.000 1.008 89 Q CA -0.451 55.306 55.803 -0.077 0.000 0.841 89 Q CB 1.636 30.317 28.738 -0.096 0.000 1.220 89 Q HN 0.496 nan 8.270 nan 0.000 0.474 90 V N 1.674 121.529 119.914 -0.098 0.000 2.427 90 V HA 0.693 4.813 4.120 -0.000 0.000 0.286 90 V C -0.145 175.881 176.094 -0.114 0.000 1.034 90 V CA -0.665 61.564 62.300 -0.118 0.000 0.893 90 V CB 1.361 33.129 31.823 -0.092 0.000 0.982 90 V HN 0.774 nan 8.190 nan 0.000 0.452 91 A N 5.150 127.884 122.820 -0.142 0.000 2.343 91 A HA 0.718 5.038 4.320 -0.000 0.000 0.316 91 A C -0.093 177.426 177.584 -0.108 0.000 1.104 91 A CA -0.841 51.121 52.037 -0.125 0.000 0.768 91 A CB 0.874 19.773 19.000 -0.168 0.000 1.213 91 A HN 0.828 nan 8.150 nan 0.000 0.456 92 R N 1.837 122.293 120.500 -0.073 0.000 2.491 92 R HA 0.202 4.542 4.340 -0.000 0.000 0.283 92 R C 0.917 177.187 176.300 -0.049 0.000 1.072 92 R CA -0.335 55.730 56.100 -0.060 0.000 1.048 92 R CB 0.882 31.157 30.300 -0.041 0.000 0.983 92 R HN 0.548 nan 8.270 nan 0.000 0.450 93 V N 3.780 123.662 119.914 -0.054 0.000 2.392 93 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 93 V C 2.456 178.549 176.094 -0.003 0.000 1.059 93 V CA 1.950 64.230 62.300 -0.033 0.000 1.051 93 V CB -0.514 31.270 31.823 -0.066 0.000 0.658 93 V HN 0.763 nan 8.190 nan 0.000 0.455 94 K N 0.112 120.503 120.400 -0.015 0.000 2.032 94 K HA -0.239 4.081 4.320 -0.000 0.000 0.209 94 K C 1.788 178.394 176.600 0.011 0.000 1.048 94 K CA 2.081 58.366 56.287 -0.004 0.000 0.927 94 K CB -0.254 32.238 32.500 -0.013 0.000 0.712 94 K HN 0.474 nan 8.250 nan 0.000 0.441 95 D N 0.852 121.256 120.400 0.007 0.000 2.178 95 D HA -0.132 4.508 4.640 -0.000 0.000 0.202 95 D C 2.068 178.397 176.300 0.047 0.000 0.974 95 D CA 0.909 54.919 54.000 0.017 0.000 0.841 95 D CB -0.060 40.740 40.800 0.002 0.000 0.953 95 D HN 0.287 nan 8.370 nan 0.000 0.478 96 L N 0.475 121.738 121.223 0.067 0.000 2.044 96 L HA -0.062 4.278 4.340 -0.000 0.000 0.205 96 L C 2.592 179.574 176.870 0.186 0.000 1.075 96 L CA 0.473 55.410 54.840 0.162 0.000 0.747 96 L CB -0.340 41.834 42.059 0.192 0.000 0.903 96 L HN 0.038 nan 8.230 nan 0.000 0.435 97 L N 0.017 121.316 121.223 0.128 0.000 2.187 97 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 97 L C 2.444 179.347 176.870 0.056 0.000 1.100 97 L CA 1.337 56.229 54.840 0.087 0.000 0.765 97 L CB -0.055 42.032 42.059 0.047 0.000 0.904 97 L HN 0.354 nan 8.230 nan 0.000 0.437 98 E N 0.274 120.506 120.200 0.053 0.000 2.028 98 E HA -0.218 4.132 4.350 -0.000 0.000 0.190 98 E C 1.968 178.592 176.600 0.040 0.000 0.984 98 E CA 1.340 57.761 56.400 0.036 0.000 0.800 98 E CB 0.042 29.759 29.700 0.029 0.000 0.758 98 E HN 0.428 nan 8.360 nan 0.000 0.448 99 E N -0.382 119.856 120.200 0.064 0.000 2.209 99 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 99 E C 2.031 178.657 176.600 0.043 0.000 0.993 99 E CA 1.207 57.647 56.400 0.066 0.000 0.819 99 E CB 0.113 29.880 29.700 0.111 0.000 0.745 99 E HN 0.171 nan 8.360 nan 0.000 0.477 100 V N 0.901 120.836 119.914 0.036 0.000 2.331 100 V HA -0.098 4.022 4.120 -0.000 0.000 0.242 100 V C 1.477 177.552 176.094 -0.031 0.000 1.034 100 V CA 0.981 63.263 62.300 -0.031 0.000 1.027 100 V CB -0.303 31.475 31.823 -0.076 0.000 0.667 100 V HN 0.116 nan 8.190 nan 0.000 0.457 101 R N 0.000 120.493 120.500 -0.012 0.000 2.786 101 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 101 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 101 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535