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 2occ_1_F DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N 0.952 116.652 115.700 -0.000 0.000 2.548 2 S HA 0.529 4.999 4.470 0.000 0.000 0.277 2 S C 1.195 175.795 174.600 -0.000 0.000 1.315 2 S CA 0.698 58.898 58.200 -0.000 0.000 1.050 2 S CB 0.730 63.930 63.200 -0.000 0.000 0.918 2 S HN 1.761 nan 8.310 nan 0.000 0.497 3 G N 2.483 111.283 108.800 -0.000 0.000 3.441 3 G HA2 0.516 4.476 3.960 0.000 0.000 0.263 3 G HA3 0.516 4.476 3.960 0.000 0.000 0.263 3 G C 0.781 175.680 174.900 -0.000 0.000 1.014 3 G CA 0.322 45.422 45.100 -0.000 0.000 0.833 3 G HN 1.423 nan 8.290 nan 0.000 0.514 4 G N -0.141 108.659 108.800 -0.000 0.000 2.601 4 G HA2 0.287 4.247 3.960 0.000 0.000 0.261 4 G HA3 0.287 4.247 3.960 0.000 0.000 0.261 4 G C 1.043 175.943 174.900 -0.000 0.000 1.289 4 G CA 1.061 46.161 45.100 -0.000 0.000 0.920 4 G HN 1.882 nan 8.290 nan 0.000 0.571 5 G N -3.476 105.323 108.800 -0.000 0.000 2.255 5 G HA2 0.251 4.211 3.960 0.000 0.000 0.196 5 G HA3 0.251 4.211 3.960 0.000 0.000 0.196 5 G C 1.022 175.921 174.900 -0.001 0.000 0.998 5 G CA 1.318 46.417 45.100 -0.001 0.000 0.656 5 G HN 2.509 nan 8.290 nan 0.000 0.490 6 V N 0.649 120.563 119.914 -0.001 0.000 2.427 6 V HA 0.828 4.948 4.120 0.000 0.000 0.286 6 V C -1.423 174.670 176.094 -0.001 0.000 1.034 6 V CA -1.935 60.365 62.300 -0.001 0.000 0.893 6 V CB 0.928 32.750 31.823 -0.001 0.000 0.982 6 V HN 0.107 nan 8.190 nan 0.000 0.452 7 P HA 0.306 nan 4.420 nan 0.000 0.269 7 P C -0.034 177.265 177.300 -0.002 0.000 1.217 7 P CA 0.098 63.197 63.100 -0.002 0.000 0.783 7 P CB 0.292 31.991 31.700 -0.002 0.000 0.898 8 T N -2.935 111.618 114.554 -0.001 0.000 2.948 8 T HA 0.277 4.627 4.350 0.000 0.000 0.285 8 T C 0.667 175.366 174.700 -0.002 0.000 1.019 8 T CA -0.673 61.426 62.100 -0.001 0.000 1.013 8 T CB 1.143 70.011 68.868 -0.000 0.000 1.117 8 T HN 0.152 nan 8.240 nan 0.000 0.533 9 D N 0.223 120.622 120.400 -0.002 0.000 2.097 9 D HA -0.102 4.538 4.640 0.000 0.000 0.195 9 D C 1.856 178.155 176.300 -0.002 0.000 0.989 9 D CA 1.472 55.471 54.000 -0.003 0.000 0.827 9 D CB -0.264 40.535 40.800 -0.003 0.000 0.966 9 D HN 0.865 nan 8.370 nan 0.000 0.456 10 E N 1.183 121.383 120.200 -0.000 0.000 2.187 10 E HA -0.227 4.123 4.350 0.000 0.000 0.199 10 E C 1.712 178.312 176.600 0.000 0.000 1.004 10 E CA 1.735 58.135 56.400 0.001 0.000 0.813 10 E CB -0.094 29.607 29.700 0.001 0.000 0.736 10 E HN 0.556 nan 8.360 nan 0.000 0.468 11 E N -1.054 119.145 120.200 -0.001 0.000 2.415 11 E HA -0.043 4.307 4.350 0.000 0.000 0.197 11 E C 1.951 178.550 176.600 -0.002 0.000 1.007 11 E CA 0.404 56.804 56.400 -0.001 0.000 0.890 11 E CB 0.043 29.742 29.700 -0.000 0.000 0.891 11 E HN 0.291 nan 8.360 nan 0.000 0.496 12 Q N 0.581 120.380 119.800 -0.003 0.000 2.245 12 Q HA 0.296 4.636 4.340 0.000 0.000 0.250 12 Q C 0.184 176.181 176.000 -0.006 0.000 0.830 12 Q CA 0.124 55.925 55.803 -0.004 0.000 0.950 12 Q CB 0.918 29.653 28.738 -0.004 0.000 1.124 12 Q HN 0.242 nan 8.270 nan 0.000 0.502 13 A N 0.647 123.464 122.820 -0.007 0.000 2.531 13 A HA 0.319 4.639 4.320 0.000 0.000 0.236 13 A C 0.186 177.763 177.584 -0.011 0.000 1.062 13 A CA 0.728 52.759 52.037 -0.010 0.000 0.760 13 A CB 0.562 19.556 19.000 -0.010 0.000 0.995 13 A HN 0.254 nan 8.150 nan 0.000 0.501 14 T N 0.476 115.021 114.554 -0.016 0.000 2.693 14 T HA 0.659 5.009 4.350 0.000 0.000 0.278 14 T C 0.919 175.604 174.700 -0.026 0.000 0.994 14 T CA 1.064 63.155 62.100 -0.016 0.000 1.033 14 T CB 0.531 69.391 68.868 -0.012 0.000 1.342 14 T HN 2.519 nan 8.240 nan 0.000 0.538 15 G N 1.025 109.810 108.800 -0.024 0.000 2.578 15 G HA2 -0.266 3.694 3.960 0.000 0.000 0.313 15 G HA3 -0.266 3.694 3.960 0.000 0.000 0.313 15 G C 0.919 175.782 174.900 -0.063 0.000 1.324 15 G CA 0.655 45.733 45.100 -0.036 0.000 0.955 15 G HN 1.044 nan 8.290 nan 0.000 0.541 16 L N 0.846 122.007 121.223 -0.103 0.000 2.127 16 L HA -0.002 4.338 4.340 0.000 0.000 0.211 16 L C 2.676 179.442 176.870 -0.172 0.000 1.089 16 L CA 3.033 57.754 54.840 -0.198 0.000 0.757 16 L CB -0.676 41.224 42.059 -0.264 0.000 0.899 16 L HN 0.812 nan 8.230 nan 0.000 0.434 17 E N -0.662 119.475 120.200 -0.105 0.000 2.077 17 E HA -0.301 4.049 4.350 0.000 0.000 0.193 17 E C 2.410 178.980 176.600 -0.051 0.000 0.989 17 E CA 1.273 57.629 56.400 -0.073 0.000 0.800 17 E CB -0.113 29.558 29.700 -0.048 0.000 0.746 17 E HN 0.492 nan 8.360 nan 0.000 0.452 18 R N 0.454 120.930 120.500 -0.040 0.000 2.075 18 R HA -0.132 4.208 4.340 0.000 0.000 0.232 18 R C 2.246 178.540 176.300 -0.010 0.000 1.126 18 R CA 1.610 57.699 56.100 -0.019 0.000 0.963 18 R CB -0.026 30.267 30.300 -0.012 0.000 0.858 18 R HN 0.208 nan 8.270 nan 0.000 0.435 19 E N -0.078 120.110 120.200 -0.021 0.000 2.038 19 E HA -0.203 4.147 4.350 0.000 0.000 0.195 19 E C 1.965 178.596 176.600 0.050 0.000 1.000 19 E CA 1.865 58.277 56.400 0.020 0.000 0.803 19 E CB -0.131 29.580 29.700 0.018 0.000 0.750 19 E HN 0.351 nan 8.360 nan 0.000 0.448 20 V N -0.312 119.596 119.914 -0.009 0.000 2.626 20 V HA -0.220 3.900 4.120 0.000 0.000 0.252 20 V C 2.117 178.239 176.094 0.047 0.000 1.067 20 V CA 1.755 64.090 62.300 0.058 0.000 1.081 20 V CB -0.337 31.496 31.823 0.017 0.000 0.686 20 V HN 0.248 nan 8.190 nan 0.000 0.468 21 M N -0.307 119.304 119.600 0.019 0.000 2.077 21 M HA -0.045 4.435 4.480 0.000 0.000 0.261 21 M C 2.120 178.434 176.300 0.024 0.000 1.070 21 M CA 2.206 57.516 55.300 0.017 0.000 1.125 21 M CB -0.162 32.442 32.600 0.005 0.000 1.339 21 M HN 0.407 nan 8.290 nan 0.000 0.409 22 L N 0.311 121.550 121.223 0.026 0.000 1.994 22 L HA -0.154 4.186 4.340 0.000 0.000 0.208 22 L C 2.806 179.696 176.870 0.033 0.000 1.071 22 L CA 1.333 56.188 54.840 0.026 0.000 0.745 22 L CB -1.072 41.002 42.059 0.025 0.000 0.892 22 L HN 0.420 nan 8.230 nan 0.000 0.431 23 A N 0.003 122.854 122.820 0.051 0.000 1.978 23 A HA -0.222 4.098 4.320 0.000 0.000 0.220 23 A C 2.499 180.108 177.584 0.042 0.000 1.170 23 A CA 1.861 53.930 52.037 0.052 0.000 0.636 23 A CB -0.714 18.341 19.000 0.092 0.000 0.810 23 A HN 0.444 nan 8.150 nan 0.000 0.448 24 A N 0.721 123.568 122.820 0.046 0.000 1.930 24 A HA -0.159 4.161 4.320 0.000 0.000 0.217 24 A C 2.175 179.774 177.584 0.024 0.000 1.175 24 A CA 1.613 53.671 52.037 0.036 0.000 0.627 24 A CB -0.478 18.543 19.000 0.036 0.000 0.815 24 A HN 0.739 nan 8.150 nan 0.000 0.443 25 R N -0.491 120.021 120.500 0.020 0.000 2.276 25 R HA 0.084 4.424 4.340 0.000 0.000 0.203 25 R C 1.202 177.509 176.300 0.011 0.000 1.017 25 R CA 1.347 57.456 56.100 0.014 0.000 1.010 25 R CB -0.233 30.074 30.300 0.012 0.000 0.900 25 R HN 0.321 nan 8.270 nan 0.000 0.469 26 K N 0.256 120.663 120.400 0.012 0.000 2.404 26 K HA 0.146 4.466 4.320 0.000 0.000 0.194 26 K C 0.506 177.109 176.600 0.005 0.000 1.023 26 K CA 0.464 56.755 56.287 0.007 0.000 1.094 26 K CB 0.774 33.277 32.500 0.005 0.000 0.841 26 K HN 0.495 nan 8.250 nan 0.000 0.523 27 G N 1.544 110.350 108.800 0.009 0.000 2.179 27 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 27 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 27 G C -0.038 174.866 174.900 0.007 0.000 0.977 27 G CA 0.194 45.299 45.100 0.008 0.000 0.641 27 G HN 0.363 nan 8.290 nan 0.000 0.533 28 Q N -0.638 119.166 119.800 0.006 0.000 2.169 28 Q HA 0.605 4.945 4.340 0.000 0.000 0.234 28 Q C -0.627 175.383 176.000 0.017 0.000 0.980 28 Q CA -0.447 55.355 55.803 -0.002 0.000 0.941 28 Q CB 1.089 29.812 28.738 -0.025 0.000 1.199 28 Q HN 0.115 nan 8.270 nan 0.000 0.496 29 D N -0.083 120.322 120.400 0.008 0.000 2.968 29 D HA 0.175 4.815 4.640 0.000 0.000 0.301 29 D C -1.982 174.330 176.300 0.020 0.000 1.226 29 D CA -1.385 52.640 54.000 0.042 0.000 0.746 29 D CB 0.676 41.506 40.800 0.050 0.000 1.278 29 D HN 0.232 nan 8.370 nan 0.000 0.544 30 P HA -0.112 nan 4.420 nan 0.000 0.228 30 P C 0.245 177.295 177.300 -0.417 0.000 1.151 30 P CA 0.681 63.632 63.100 -0.248 0.000 0.770 30 P CB 0.022 31.462 31.700 -0.434 0.000 0.786 31 Y N -0.187 120.189 120.300 0.127 0.000 2.681 31 Y HA 0.251 4.801 4.550 0.000 0.000 0.267 31 Y C 0.695 176.628 175.900 0.054 0.000 1.166 31 Y CA -0.815 57.336 58.100 0.084 0.000 1.209 31 Y CB -0.804 37.690 38.460 0.056 0.000 1.161 31 Y HN -0.103 nan 8.280 nan 0.000 0.534 32 N N 1.087 119.853 118.700 0.110 0.000 2.699 32 N HA -0.260 4.480 4.740 0.000 0.000 0.256 32 N C 0.742 176.300 175.510 0.080 0.000 0.993 32 N CA 0.898 53.994 53.050 0.076 0.000 0.759 32 N CB -0.985 37.524 38.487 0.037 0.000 0.906 32 N HN 0.539 nan 8.380 nan 0.000 0.541 33 I N -0.910 119.716 120.570 0.093 0.000 3.030 33 I HA -0.032 4.138 4.170 0.000 0.000 0.270 33 I C 0.597 176.745 176.117 0.052 0.000 1.211 33 I CA 0.558 61.902 61.300 0.074 0.000 1.479 33 I CB 0.244 38.294 38.000 0.083 0.000 1.105 33 I HN 0.056 nan 8.210 nan 0.000 0.447 34 L N 0.279 121.532 121.223 0.051 0.000 2.330 34 L HA 0.530 4.870 4.340 0.000 0.000 0.271 34 L C 0.227 177.118 176.870 0.035 0.000 1.013 34 L CA -0.686 54.177 54.840 0.039 0.000 0.816 34 L CB 1.258 43.339 42.059 0.037 0.000 1.287 34 L HN -0.117 nan 8.230 nan 0.000 0.435 35 A N 3.257 126.094 122.820 0.029 0.000 2.320 35 A HA 0.667 4.987 4.320 0.000 0.000 0.287 35 A C -2.197 175.404 177.584 0.027 0.000 1.181 35 A CA -1.024 51.029 52.037 0.026 0.000 0.831 35 A CB -0.566 18.446 19.000 0.020 0.000 1.102 35 A HN 0.538 nan 8.150 nan 0.000 0.513 36 P HA 0.241 nan 4.420 nan 0.000 0.276 36 P C -0.733 176.587 177.300 0.033 0.000 1.230 36 P CA -0.189 62.933 63.100 0.036 0.000 0.776 36 P CB 0.749 32.477 31.700 0.047 0.000 0.888 37 K N 1.649 122.066 120.400 0.028 0.000 2.276 37 K HA 0.490 4.810 4.320 0.000 0.000 0.283 37 K C 0.298 176.912 176.600 0.023 0.000 1.044 37 K CA -0.309 55.991 56.287 0.022 0.000 0.944 37 K CB 0.685 33.195 32.500 0.016 0.000 1.012 37 K HN 0.540 nan 8.250 nan 0.000 0.472 38 A N 2.362 125.193 122.820 0.019 0.000 2.371 38 A HA 0.286 4.606 4.320 0.000 0.000 0.257 38 A C 0.459 178.039 177.584 -0.007 0.000 1.089 38 A CA -0.261 51.782 52.037 0.009 0.000 0.794 38 A CB 0.117 19.122 19.000 0.007 0.000 1.029 38 A HN 0.846 nan 8.150 nan 0.000 0.488 39 T N -1.437 113.103 114.554 -0.024 0.000 2.902 39 T HA 0.388 4.738 4.350 0.000 0.000 0.287 39 T C 1.396 176.074 174.700 -0.036 0.000 1.048 39 T CA 0.275 62.359 62.100 -0.026 0.000 0.941 39 T CB 0.256 69.106 68.868 -0.030 0.000 1.432 39 T HN 1.137 nan 8.240 nan 0.000 0.586 40 S N -1.004 114.676 115.700 -0.033 0.000 2.481 40 S HA 0.236 4.706 4.470 0.000 0.000 0.231 40 S C 1.978 176.556 174.600 -0.036 0.000 0.996 40 S CA 0.540 58.723 58.200 -0.029 0.000 0.942 40 S CB -1.257 61.930 63.200 -0.022 0.000 0.768 40 S HN 2.109 nan 8.310 nan 0.000 0.520 41 G N 1.669 110.434 108.800 -0.058 0.000 2.153 41 G HA2 -0.295 3.665 3.960 0.000 0.000 0.252 41 G HA3 -0.295 3.665 3.960 0.000 0.000 0.252 41 G C 0.252 175.192 174.900 0.067 0.000 0.994 41 G CA 0.625 45.686 45.100 -0.066 0.000 0.698 41 G HN 1.153 nan 8.290 nan 0.000 0.521 42 T N -2.924 111.637 114.554 0.011 0.000 2.788 42 T HA 0.517 4.867 4.350 0.000 0.000 0.280 42 T C 1.409 175.895 174.700 -0.356 0.000 0.984 42 T CA 0.470 62.553 62.100 -0.029 0.000 0.972 42 T CB 1.509 70.340 68.868 -0.062 0.000 1.039 42 T HN 0.217 nan 8.240 nan 0.000 0.530 43 K N 0.350 120.342 120.400 -0.681 0.000 2.152 43 K HA -0.145 4.175 4.320 0.000 0.000 0.206 43 K C 2.049 178.430 176.600 -0.364 0.000 1.048 43 K CA 1.635 57.394 56.287 -0.881 0.000 0.933 43 K CB -0.028 32.172 32.500 -0.501 0.000 0.721 43 K HN 0.779 nan 8.250 nan 0.000 0.447 44 E N -0.448 119.620 120.200 -0.220 0.000 2.340 44 E HA -0.090 4.260 4.350 0.000 0.000 0.194 44 E C 0.091 176.640 176.600 -0.085 0.000 0.996 44 E CA 0.595 56.923 56.400 -0.119 0.000 0.869 44 E CB 0.111 29.762 29.700 -0.082 0.000 0.835 44 E HN 0.129 nan 8.360 nan 0.000 0.493 45 D N 2.099 122.445 120.400 -0.089 0.000 2.795 45 D HA 0.205 4.845 4.640 0.000 0.000 0.335 45 D C -2.487 173.778 176.300 -0.058 0.000 1.262 45 D CA -2.538 51.428 54.000 -0.057 0.000 0.885 45 D CB 0.786 41.560 40.800 -0.044 0.000 1.047 45 D HN -0.067 nan 8.370 nan 0.000 0.500 46 P HA 0.063 nan 4.420 nan 0.000 0.272 46 P C -0.136 177.138 177.300 -0.044 0.000 1.240 46 P CA -0.406 62.674 63.100 -0.033 0.000 0.791 46 P CB 0.904 32.615 31.700 0.019 0.000 0.978 47 N N 1.326 119.958 118.700 -0.114 0.000 2.470 47 N HA 0.138 4.878 4.740 0.000 0.000 0.268 47 N C -0.164 175.385 175.510 0.065 0.000 1.136 47 N CA -0.073 52.941 53.050 -0.062 0.000 0.961 47 N CB 0.297 38.681 38.487 -0.172 0.000 1.067 47 N HN 0.350 nan 8.380 nan 0.000 0.468 48 L N 2.785 124.051 121.223 0.072 0.000 2.268 48 L HA 0.262 4.602 4.340 0.000 0.000 0.289 48 L C -0.070 176.870 176.870 0.116 0.000 1.064 48 L CA -0.671 54.225 54.840 0.093 0.000 0.824 48 L CB 0.900 42.996 42.059 0.062 0.000 1.202 48 L HN 0.098 nan 8.230 nan 0.000 0.433 49 V N 5.854 125.855 119.914 0.144 0.000 2.334 49 V HA 0.241 4.361 4.120 0.000 0.000 0.267 49 V C -1.979 174.178 176.094 0.105 0.000 1.040 49 V CA -1.645 60.731 62.300 0.126 0.000 0.866 49 V CB 0.849 32.752 31.823 0.134 0.000 1.019 49 V HN 0.553 nan 8.190 nan 0.000 0.468 50 P HA 0.287 nan 4.420 nan 0.000 0.272 50 P C -0.397 176.956 177.300 0.089 0.000 1.223 50 P CA 0.172 63.352 63.100 0.133 0.000 0.784 50 P CB 0.878 32.700 31.700 0.204 0.000 0.923 51 S N 1.602 117.369 115.700 0.112 0.000 2.537 51 S HA 0.391 4.861 4.470 0.000 0.000 0.271 51 S C -0.116 174.552 174.600 0.114 0.000 1.148 51 S CA -0.629 57.596 58.200 0.042 0.000 0.868 51 S CB 0.615 63.846 63.200 0.052 0.000 1.115 51 S HN 0.387 nan 8.310 nan 0.000 0.461 52 I N 2.869 123.453 120.570 0.024 0.000 3.875 52 I HA 0.240 4.410 4.170 0.000 0.000 0.329 52 I C -0.057 176.124 176.117 0.107 0.000 1.295 52 I CA 0.620 61.995 61.300 0.125 0.000 1.129 52 I CB -0.222 37.779 38.000 0.003 0.000 1.008 52 I HN 0.750 nan 8.210 nan 0.000 0.413 53 T N -1.285 113.253 114.554 -0.027 0.000 2.572 53 T HA 0.202 4.552 4.350 0.000 0.000 0.274 53 T C 0.324 174.853 174.700 -0.285 0.000 0.949 53 T CA -0.480 61.502 62.100 -0.198 0.000 1.126 53 T CB 0.689 69.500 68.868 -0.095 0.000 1.478 53 T HN 0.177 nan 8.240 nan 0.000 0.492 54 N N 0.414 118.988 118.700 -0.210 0.000 2.230 54 N HA 0.224 4.964 4.740 0.000 0.000 0.202 54 N C -0.332 175.162 175.510 -0.027 0.000 1.119 54 N CA -0.552 52.422 53.050 -0.127 0.000 0.851 54 N CB 0.089 38.509 38.487 -0.110 0.000 0.990 54 N HN 0.579 nan 8.380 nan 0.000 0.497 55 K N -0.871 119.508 120.400 -0.036 0.000 2.562 55 K HA 0.461 4.781 4.320 0.000 0.000 0.267 55 K C -1.578 175.131 176.600 0.183 0.000 0.938 55 K CA -0.986 55.288 56.287 -0.023 0.000 0.840 55 K CB 2.096 34.412 32.500 -0.307 0.000 1.390 55 K HN -0.017 nan 8.250 nan 0.000 0.428 56 R N 2.438 123.086 120.500 0.248 0.000 2.626 56 R HA 0.404 4.744 4.340 0.000 0.000 0.274 56 R C -1.224 175.022 176.300 -0.089 0.000 1.031 56 R CA -0.746 55.442 56.100 0.147 0.000 0.898 56 R CB 1.573 31.882 30.300 0.014 0.000 1.222 56 R HN 0.772 nan 8.270 nan 0.000 0.455 57 I N 3.524 123.788 120.570 -0.510 0.000 2.556 57 I HA 0.113 4.283 4.170 0.000 0.000 0.284 57 I C -0.065 175.764 176.117 -0.479 0.000 1.114 57 I CA -0.166 60.690 61.300 -0.740 0.000 1.418 57 I CB 1.345 38.783 38.000 -0.936 0.000 1.394 57 I HN 0.212 nan 8.210 nan 0.000 0.552 58 V N 5.512 125.010 119.914 -0.694 0.000 2.483 58 V HA 0.619 4.739 4.120 0.000 0.000 0.295 58 V C 0.465 176.108 176.094 -0.752 0.000 1.035 58 V CA -0.473 61.339 62.300 -0.813 0.000 0.896 58 V CB 1.740 32.757 31.823 -1.343 0.000 0.986 58 V HN 0.883 nan 8.190 nan 0.000 0.447 59 G N 2.335 110.791 108.800 -0.574 0.000 2.487 59 G HA2 0.485 4.445 3.960 0.000 0.000 0.314 59 G HA3 0.485 4.445 3.960 0.000 0.000 0.314 59 G C -0.878 173.616 174.900 -0.677 0.000 1.267 59 G CA -0.327 44.192 45.100 -0.969 0.000 0.937 59 G HN 0.822 nan 8.290 nan 0.000 0.481 60 C N 4.782 123.761 119.300 -0.535 0.000 2.298 60 C HA 0.599 5.059 4.460 0.000 0.000 0.323 60 C C 0.371 175.231 174.990 -0.216 0.000 1.284 60 C CA -0.919 57.965 59.018 -0.223 0.000 1.577 60 C CB -0.882 26.878 27.740 0.034 0.000 2.249 60 C HN 0.605 nan 8.230 nan 0.000 0.497 61 I N 7.885 128.363 120.570 -0.153 0.000 2.241 61 I HA 0.133 4.303 4.170 0.000 0.000 0.294 61 I C 1.446 177.531 176.117 -0.052 0.000 1.145 61 I CA -0.316 60.909 61.300 -0.124 0.000 1.261 61 I CB 0.243 38.183 38.000 -0.100 0.000 1.475 61 I HN 0.808 nan 8.210 nan 0.000 0.533 62 C N 3.490 122.764 119.300 -0.043 0.000 2.375 62 C HA -0.188 4.272 4.460 0.000 0.000 0.274 62 C C 1.166 176.151 174.990 -0.009 0.000 1.190 62 C CA 0.976 59.988 59.018 -0.011 0.000 1.775 62 C CB -1.156 26.577 27.740 -0.013 0.000 2.067 62 C HN 0.642 nan 8.230 nan 0.000 0.463 63 E N -1.097 119.093 120.200 -0.018 0.000 2.248 63 E HA 0.201 4.551 4.350 0.000 0.000 0.267 63 E C 0.375 176.965 176.600 -0.016 0.000 0.877 63 E CA -0.385 56.007 56.400 -0.013 0.000 0.759 63 E CB 1.351 31.045 29.700 -0.011 0.000 1.182 63 E HN 0.249 nan 8.360 nan 0.000 0.418 64 E N 1.763 121.956 120.200 -0.011 0.000 2.246 64 E HA -0.321 4.029 4.350 0.000 0.000 0.232 64 E C 0.107 176.700 176.600 -0.012 0.000 1.087 64 E CA 1.880 58.273 56.400 -0.011 0.000 0.964 64 E CB 0.112 29.809 29.700 -0.006 0.000 0.827 64 E HN 0.427 nan 8.360 nan 0.000 0.476 65 D N 0.552 120.946 120.400 -0.010 0.000 2.722 65 D HA 0.114 4.754 4.640 0.000 0.000 0.239 65 D C -0.784 175.509 176.300 -0.011 0.000 1.249 65 D CA -0.102 53.893 54.000 -0.009 0.000 0.830 65 D CB -0.304 40.493 40.800 -0.005 0.000 1.025 65 D HN 0.054 nan 8.370 nan 0.000 0.486 66 N N -0.178 118.511 118.700 -0.018 0.000 2.530 66 N HA 0.033 4.773 4.740 0.000 0.000 0.273 66 N C 1.250 176.748 175.510 -0.020 0.000 1.173 66 N CA 0.022 53.059 53.050 -0.021 0.000 0.967 66 N CB 1.226 39.692 38.487 -0.034 0.000 1.109 66 N HN -0.091 nan 8.380 nan 0.000 0.453 67 S N -1.130 114.563 115.700 -0.012 0.000 2.503 67 S HA 0.057 4.527 4.470 0.000 0.000 0.217 67 S C 0.344 174.945 174.600 0.002 0.000 0.999 67 S CA -0.019 58.180 58.200 -0.002 0.000 0.914 67 S CB -0.100 63.103 63.200 0.006 0.000 0.782 67 S HN 0.505 nan 8.310 nan 0.000 0.520 68 T N 2.160 116.706 114.554 -0.012 0.000 2.779 68 T HA 0.636 4.986 4.350 0.000 0.000 0.280 68 T C -0.393 174.253 174.700 -0.089 0.000 0.987 68 T CA -0.655 61.438 62.100 -0.012 0.000 0.966 68 T CB 1.846 70.716 68.868 0.003 0.000 0.933 68 T HN 0.012 nan 8.240 nan 0.000 0.442 69 V N 4.184 124.004 119.914 -0.156 0.000 2.607 69 V HA 0.313 4.433 4.120 0.000 0.000 0.289 69 V C 0.222 175.959 176.094 -0.595 0.000 1.053 69 V CA -0.950 61.063 62.300 -0.477 0.000 0.996 69 V CB 1.021 32.365 31.823 -0.799 0.000 0.995 69 V HN 0.751 nan 8.190 nan 0.000 0.476 70 I N 3.716 123.974 120.570 -0.520 0.000 2.315 70 I HA 0.305 4.475 4.170 0.000 0.000 0.291 70 I C -0.412 175.490 176.117 -0.358 0.000 1.006 70 I CA -0.389 60.751 61.300 -0.267 0.000 1.265 70 I CB 0.856 38.823 38.000 -0.055 0.000 1.387 70 I HN 0.667 nan 8.210 nan 0.000 0.475 71 W N 8.193 129.506 121.300 0.021 0.000 2.551 71 W HA 0.634 5.294 4.660 0.000 0.000 0.330 71 W C -0.348 176.188 176.519 0.028 0.000 1.063 71 W CA -0.555 56.721 57.345 -0.115 0.000 1.222 71 W CB 1.409 30.766 29.460 -0.171 0.000 1.349 71 W HN 0.363 nan 8.180 nan 0.000 0.536 72 F N -0.627 119.340 119.950 0.027 0.000 2.746 72 F HA 0.472 4.999 4.527 0.000 0.000 0.311 72 F C -1.490 174.263 175.800 -0.079 0.000 1.135 72 F CA -2.456 55.537 58.000 -0.010 0.000 0.954 72 F CB 0.466 39.482 39.000 0.028 0.000 1.276 72 F HN 0.301 nan 8.300 nan 0.000 0.440 73 W N 3.488 124.873 121.300 0.141 0.000 2.266 73 W HA 0.577 5.237 4.660 0.000 0.000 0.317 73 W C -0.529 176.016 176.519 0.044 0.000 1.310 73 W CA -0.556 56.756 57.345 -0.055 0.000 1.207 73 W CB 1.258 30.642 29.460 -0.128 0.000 1.199 73 W HN 0.520 nan 8.180 nan 0.000 0.544 74 L N 5.580 126.907 121.223 0.174 0.000 2.287 74 L HA 0.351 4.691 4.340 0.000 0.000 0.287 74 L C 0.022 176.932 176.870 0.067 0.000 1.022 74 L CA -0.571 54.394 54.840 0.208 0.000 0.814 74 L CB 0.400 42.540 42.059 0.135 0.000 1.217 74 L HN 0.449 nan 8.230 nan 0.000 0.420 75 H N 3.558 122.750 119.070 0.203 0.000 2.544 75 H HA 0.204 4.760 4.556 0.000 0.000 0.342 75 H C -0.557 174.832 175.328 0.103 0.000 1.185 75 H CA -0.768 55.354 56.048 0.122 0.000 1.264 75 H CB 1.915 31.723 29.762 0.078 0.000 1.607 75 H HN 0.441 nan 8.280 nan 0.000 0.550 76 K N 0.871 121.394 120.400 0.205 0.000 2.447 76 K HA 0.252 4.572 4.320 0.000 0.000 0.281 76 K C 0.212 176.892 176.600 0.132 0.000 1.031 76 K CA 0.633 57.003 56.287 0.140 0.000 1.019 76 K CB 0.077 32.633 32.500 0.094 0.000 0.918 76 K HN 0.915 nan 8.250 nan 0.000 0.476 77 G N 2.947 111.819 108.800 0.119 0.000 2.292 77 G HA2 -0.102 3.858 3.960 0.000 0.000 0.194 77 G HA3 -0.102 3.858 3.960 0.000 0.000 0.194 77 G C -1.293 173.667 174.900 0.101 0.000 1.329 77 G CA -0.803 44.356 45.100 0.097 0.000 1.100 77 G HN 0.532 nan 8.290 nan 0.000 0.470 78 E N 0.649 120.905 120.200 0.093 0.000 2.392 78 E HA 0.502 4.852 4.350 0.000 0.000 0.259 78 E C 0.878 177.556 176.600 0.130 0.000 1.108 78 E CA 0.347 56.803 56.400 0.094 0.000 0.916 78 E CB 1.215 30.962 29.700 0.077 0.000 0.989 78 E HN 1.011 nan 8.360 nan 0.000 0.432 79 A N 2.857 125.758 122.820 0.135 0.000 2.546 79 A HA -0.009 4.311 4.320 0.000 0.000 0.243 79 A C 0.194 177.911 177.584 0.221 0.000 1.063 79 A CA 0.413 52.566 52.037 0.193 0.000 0.757 79 A CB 0.032 19.147 19.000 0.192 0.000 0.991 79 A HN 0.483 nan 8.150 nan 0.000 0.503 80 Q N 0.979 120.922 119.800 0.238 0.000 2.248 80 Q HA 0.574 4.914 4.340 0.000 0.000 0.263 80 Q C -0.475 175.597 176.000 0.119 0.000 1.007 80 Q CA -0.630 55.275 55.803 0.170 0.000 0.877 80 Q CB 1.781 30.639 28.738 0.200 0.000 1.315 80 Q HN 0.793 nan 8.270 nan 0.000 0.454 81 R N -0.110 120.345 120.500 -0.075 0.000 2.664 81 R HA 0.427 4.767 4.340 0.000 0.000 0.286 81 R C -0.775 175.330 176.300 -0.324 0.000 0.967 81 R CA -0.786 55.190 56.100 -0.207 0.000 0.933 81 R CB 1.448 31.538 30.300 -0.349 0.000 1.146 81 R HN 0.647 nan 8.270 nan 0.000 0.468 82 C N 3.694 122.883 119.300 -0.185 0.000 2.648 82 C HA 0.153 4.613 4.460 0.000 0.000 0.415 82 C C -1.045 173.772 174.990 -0.287 0.000 1.366 82 C CA -1.476 57.360 59.018 -0.303 0.000 1.756 82 C CB -0.042 27.768 27.740 0.116 0.000 2.549 82 C HN 0.670 nan 8.230 nan 0.000 0.597 83 P HA -0.119 nan 4.420 nan 0.000 0.220 83 P C 1.555 178.794 177.300 -0.101 0.000 1.144 83 P CA 1.752 64.737 63.100 -0.191 0.000 0.800 83 P CB 0.161 31.770 31.700 -0.150 0.000 0.772 84 S N -1.567 114.088 115.700 -0.076 0.000 2.460 84 S HA -0.037 4.433 4.470 0.000 0.000 0.226 84 S C 1.730 176.308 174.600 -0.037 0.000 1.057 84 S CA 0.896 59.071 58.200 -0.042 0.000 0.948 84 S CB -0.703 62.483 63.200 -0.024 0.000 0.822 84 S HN 0.338 nan 8.310 nan 0.000 0.512 85 C N -0.164 119.116 119.300 -0.033 0.000 3.336 85 C HA 0.755 5.215 4.460 0.000 0.000 0.291 85 C C 1.870 176.832 174.990 -0.048 0.000 1.363 85 C CA 0.011 59.014 59.018 -0.026 0.000 1.737 85 C CB -0.494 27.244 27.740 -0.004 0.000 2.274 85 C HN 0.826 nan 8.230 nan 0.000 0.663 86 G N 1.366 110.114 108.800 -0.087 0.000 2.189 86 G HA2 -0.249 3.711 3.960 0.000 0.000 0.267 86 G HA3 -0.249 3.711 3.960 0.000 0.000 0.267 86 G C 0.165 174.924 174.900 -0.234 0.000 0.975 86 G CA 0.769 45.773 45.100 -0.160 0.000 0.644 86 G HN 0.663 nan 8.290 nan 0.000 0.537 87 T N 1.192 115.683 114.554 -0.105 0.000 2.946 87 T HA 0.340 4.690 4.350 0.000 0.000 0.311 87 T C 0.411 174.971 174.700 -0.234 0.000 1.063 87 T CA 0.475 62.502 62.100 -0.121 0.000 1.139 87 T CB 0.300 69.136 68.868 -0.054 0.000 0.994 87 T HN 0.426 nan 8.240 nan 0.000 0.547 88 H N 1.175 120.121 119.070 -0.206 0.000 2.487 88 H HA 0.495 5.051 4.556 0.000 0.000 0.333 88 H C -0.872 174.231 175.328 -0.375 0.000 1.114 88 H CA -0.057 55.901 56.048 -0.149 0.000 1.310 88 H CB 0.576 30.290 29.762 -0.081 0.000 1.462 88 H HN 0.554 nan 8.280 nan 0.000 0.516 89 Y N 0.676 121.101 120.300 0.210 0.000 2.492 89 Y HA 0.341 4.891 4.550 0.000 0.000 0.346 89 Y C -0.270 175.733 175.900 0.171 0.000 0.997 89 Y CA -0.976 57.232 58.100 0.180 0.000 1.025 89 Y CB 1.996 40.585 38.460 0.216 0.000 1.263 89 Y HN 0.454 nan 8.280 nan 0.000 0.454 90 K N 2.896 123.453 120.400 0.262 0.000 2.482 90 K HA 0.533 4.853 4.320 0.000 0.000 0.251 90 K C -1.806 174.898 176.600 0.173 0.000 0.936 90 K CA -0.833 55.571 56.287 0.195 0.000 0.791 90 K CB 1.729 34.308 32.500 0.131 0.000 1.213 90 K HN 0.667 nan 8.250 nan 0.000 0.428 91 L N 3.874 125.195 121.223 0.164 0.000 2.439 91 L HA 0.351 4.691 4.340 0.000 0.000 0.269 91 L C -0.970 175.976 176.870 0.127 0.000 1.179 91 L CA 0.280 55.206 54.840 0.142 0.000 0.828 91 L CB 1.328 43.470 42.059 0.138 0.000 1.106 91 L HN 0.444 nan 8.230 nan 0.000 0.467 92 V N 4.579 124.568 119.914 0.126 0.000 3.049 92 V HA 0.549 4.669 4.120 0.000 0.000 0.309 92 V C -2.354 173.825 176.094 0.141 0.000 1.148 92 V CA -1.254 61.115 62.300 0.114 0.000 0.990 92 V CB 2.379 34.256 31.823 0.091 0.000 1.039 92 V HN 0.742 nan 8.190 nan 0.000 0.430 93 P HA 0.300 nan 4.420 nan 0.000 0.276 93 P C -1.043 176.333 177.300 0.127 0.000 1.244 93 P CA -0.076 63.106 63.100 0.136 0.000 0.801 93 P CB 1.011 32.682 31.700 -0.048 0.000 1.006 94 H N 0.634 119.721 119.070 0.028 0.000 2.490 94 H HA 0.052 4.608 4.556 0.000 0.000 0.354 94 H C 1.632 176.938 175.328 -0.036 0.000 1.365 94 H CA 0.303 56.346 56.048 -0.007 0.000 1.413 94 H CB 0.756 30.516 29.762 -0.002 0.000 1.631 94 H HN 0.335 nan 8.280 nan 0.000 0.607 95 Q N 0.173 119.702 119.800 -0.451 0.000 2.152 95 Q HA -0.074 4.266 4.340 0.000 0.000 0.206 95 Q C 0.042 175.980 176.000 -0.105 0.000 0.985 95 Q CA 1.442 57.075 55.803 -0.283 0.000 0.863 95 Q CB -0.093 28.424 28.738 -0.368 0.000 0.904 95 Q HN 0.193 nan 8.270 nan 0.000 0.422 96 L N 1.768 122.983 121.223 -0.014 0.000 2.261 96 L HA 0.478 4.818 4.340 0.000 0.000 0.289 96 L C -0.571 176.317 176.870 0.030 0.000 1.059 96 L CA -0.434 54.425 54.840 0.031 0.000 0.816 96 L CB 0.381 42.489 42.059 0.082 0.000 1.191 96 L HN 0.350 nan 8.230 nan 0.000 0.431 97 A N 5.808 128.610 122.820 -0.029 0.000 2.898 97 A HA 0.170 4.490 4.320 0.000 0.000 0.288 97 A C 0.500 178.059 177.584 -0.042 0.000 1.771 97 A CA 0.264 52.232 52.037 -0.114 0.000 1.383 97 A CB -1.258 17.676 19.000 -0.110 0.000 1.028 97 A HN 0.976 nan 8.150 nan 0.000 0.595 98 H N 0.000 119.093 119.070 0.039 0.000 2.539 98 H HA 0.000 4.556 4.556 0.000 0.000 0.296 98 H CA 0.000 56.068 56.048 0.033 0.000 1.023 98 H CB 0.000 29.779 29.762 0.028 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496