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 1wap_1_H DATA FIRST_RESID 8 DATA SEQUENCE DFVVIKAVED GVNVIGLTRG TDTKFHHSEK LDKGEVIIAQ FTEHTSAIKV DATA SEQUENCE RGEALIQTAY GEMKSEK 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.403 176.300 0.171 0.000 2.045 8 D CA 0.000 54.033 54.000 0.055 0.000 0.868 8 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 9 F N -0.413 119.555 119.950 0.030 0.000 2.662 9 F HA 0.802 5.417 4.527 0.148 0.000 0.312 9 F C -1.283 174.462 175.800 -0.092 0.000 1.113 9 F CA -1.093 56.861 58.000 -0.076 0.000 0.951 9 F CB 0.825 39.783 39.000 -0.071 0.000 1.344 9 F HN 0.163 nan 8.300 nan 0.000 0.462 10 V N 0.033 120.095 119.914 0.246 0.000 2.735 10 V HA 0.896 5.113 4.120 0.162 0.000 0.310 10 V C -1.519 174.675 176.094 0.167 0.000 1.061 10 V CA -0.986 61.392 62.300 0.129 0.000 0.913 10 V CB 1.317 33.128 31.823 -0.019 0.000 1.005 10 V HN 0.902 nan 8.190 nan 0.000 0.428 11 V N 5.554 125.550 119.914 0.136 0.000 2.435 11 V HA 0.621 4.838 4.120 0.162 0.000 0.290 11 V C -0.226 175.882 176.094 0.024 0.000 1.030 11 V CA -0.294 62.046 62.300 0.067 0.000 0.881 11 V CB 1.338 33.216 31.823 0.091 0.000 0.983 11 V HN 0.838 nan 8.190 nan 0.000 0.445 12 I N 4.580 125.148 120.570 -0.003 0.000 2.512 12 I HA 0.460 4.727 4.170 0.162 0.000 0.287 12 I C -0.400 175.708 176.117 -0.015 0.000 1.069 12 I CA -0.463 60.831 61.300 -0.010 0.000 1.056 12 I CB 1.936 39.923 38.000 -0.022 0.000 1.229 12 I HN 0.510 nan 8.210 nan 0.000 0.429 13 K N 5.538 125.932 120.400 -0.010 0.000 2.274 13 K HA 0.775 5.192 4.320 0.162 0.000 0.262 13 K C -0.573 176.020 176.600 -0.012 0.000 0.961 13 K CA -0.498 55.782 56.287 -0.011 0.000 0.833 13 K CB 1.674 34.170 32.500 -0.007 0.000 1.102 13 K HN 0.722 nan 8.250 nan 0.000 0.436 14 A N 3.710 126.521 122.820 -0.015 0.000 2.409 14 A HA 0.219 4.636 4.320 0.162 0.000 0.267 14 A C 0.678 178.255 177.584 -0.011 0.000 1.127 14 A CA -0.508 51.521 52.037 -0.014 0.000 0.795 14 A CB 0.828 19.818 19.000 -0.017 0.000 1.061 14 A HN 0.628 nan 8.150 nan 0.000 0.502 15 V N 1.930 121.839 119.914 -0.009 0.000 3.471 15 V HA 0.118 4.334 4.120 0.162 0.000 0.258 15 V C 0.674 176.764 176.094 -0.007 0.000 1.192 15 V CA 1.117 63.413 62.300 -0.006 0.000 1.116 15 V CB -0.572 31.248 31.823 -0.004 0.000 0.792 15 V HN 0.826 nan 8.190 nan 0.000 0.459 16 E N -0.918 119.277 120.200 -0.008 0.000 2.456 16 E HA 0.368 4.815 4.350 0.162 0.000 0.276 16 E C -1.386 175.208 176.600 -0.010 0.000 0.981 16 E CA -0.772 55.623 56.400 -0.008 0.000 0.814 16 E CB 1.142 30.838 29.700 -0.007 0.000 1.382 16 E HN -0.011 nan 8.360 nan 0.000 0.459 17 D N -0.385 120.009 120.400 -0.010 0.000 2.382 17 D HA 0.312 5.049 4.640 0.162 0.000 0.240 17 D C 0.685 176.976 176.300 -0.015 0.000 1.146 17 D CA 1.326 55.319 54.000 -0.012 0.000 0.897 17 D CB 0.433 41.228 40.800 -0.010 0.000 1.197 17 D HN 0.636 nan 8.370 nan 0.000 0.432 18 G N 0.709 109.499 108.800 -0.018 0.000 2.338 18 G HA2 -0.214 3.843 3.960 0.162 0.000 0.296 18 G HA3 -0.214 3.843 3.960 0.162 0.000 0.296 18 G C 0.237 175.121 174.900 -0.027 0.000 1.040 18 G CA 0.089 45.176 45.100 -0.022 0.000 1.004 18 G HN 0.404 nan 8.290 nan 0.000 0.509 19 V N 0.026 119.923 119.914 -0.029 0.000 2.686 19 V HA 0.342 4.559 4.120 0.162 0.000 0.295 19 V C 0.679 176.742 176.094 -0.051 0.000 1.055 19 V CA -0.097 62.181 62.300 -0.035 0.000 1.050 19 V CB 1.425 33.230 31.823 -0.030 0.000 0.984 19 V HN 0.525 nan 8.190 nan 0.000 0.482 20 N N 2.180 120.840 118.700 -0.066 0.000 2.314 20 N HA 0.584 5.421 4.740 0.162 0.000 0.294 20 N C -1.238 174.204 175.510 -0.113 0.000 1.029 20 N CA -0.445 52.546 53.050 -0.098 0.000 0.845 20 N CB 2.176 40.594 38.487 -0.116 0.000 1.321 20 N HN 0.407 nan 8.380 nan 0.000 0.481 21 V N 3.629 123.471 119.914 -0.119 0.000 2.334 21 V HA 0.462 4.679 4.120 0.162 0.000 0.281 21 V C -0.272 175.719 176.094 -0.171 0.000 1.016 21 V CA -0.572 61.656 62.300 -0.121 0.000 0.832 21 V CB 0.488 32.266 31.823 -0.075 0.000 0.999 21 V HN 0.562 nan 8.190 nan 0.000 0.439 22 I N 3.864 124.286 120.570 -0.247 0.000 2.404 22 I HA 0.634 4.900 4.170 0.162 0.000 0.293 22 I C 0.847 176.785 176.117 -0.299 0.000 0.992 22 I CA -0.358 60.715 61.300 -0.377 0.000 1.149 22 I CB 1.840 39.413 38.000 -0.712 0.000 1.315 22 I HN 0.659 nan 8.210 nan 0.000 0.446 23 G N 6.405 115.016 108.800 -0.316 0.000 2.332 23 G HA2 0.631 4.688 3.960 0.162 0.000 0.310 23 G HA3 0.631 4.688 3.960 0.162 0.000 0.310 23 G C -0.898 173.838 174.900 -0.272 0.000 1.123 23 G CA -0.384 44.544 45.100 -0.286 0.000 0.873 23 G HN 0.290 nan 8.290 nan 0.000 0.460 24 L N 1.783 123.042 121.223 0.061 0.000 2.309 24 L HA 0.406 4.843 4.340 0.162 0.000 0.282 24 L C 1.221 178.302 176.870 0.351 0.000 1.036 24 L CA -0.506 54.476 54.840 0.236 0.000 0.806 24 L CB 1.786 43.987 42.059 0.237 0.000 1.220 24 L HN 0.668 nan 8.230 nan 0.000 0.429 25 T N 0.243 115.017 114.554 0.366 0.000 2.916 25 T HA 0.220 4.666 4.350 0.162 0.000 0.303 25 T C 0.298 175.115 174.700 0.195 0.000 1.025 25 T CA -0.639 61.647 62.100 0.310 0.000 1.142 25 T CB 0.399 69.405 68.868 0.230 0.000 0.947 25 T HN 0.560 nan 8.240 nan 0.000 0.544 26 R N 1.790 122.384 120.500 0.156 0.000 2.438 26 R HA 0.524 4.961 4.340 0.162 0.000 0.287 26 R C 0.724 177.063 176.300 0.066 0.000 1.077 26 R CA 0.859 57.014 56.100 0.092 0.000 1.034 26 R CB -0.281 30.047 30.300 0.047 0.000 0.993 26 R HN 1.160 nan 8.270 nan 0.000 0.459 27 G N 0.961 109.791 108.800 0.049 0.000 2.293 27 G HA2 -0.226 3.831 3.960 0.162 0.000 0.282 27 G HA3 -0.226 3.831 3.960 0.162 0.000 0.282 27 G C 0.430 175.351 174.900 0.036 0.000 1.299 27 G CA -0.119 45.003 45.100 0.037 0.000 1.018 27 G HN 0.563 nan 8.290 nan 0.000 0.478 28 T N -1.953 112.619 114.554 0.030 0.000 2.867 28 T HA 0.130 4.576 4.350 0.162 0.000 0.268 28 T C 0.534 175.252 174.700 0.030 0.000 1.057 28 T CA 2.059 64.174 62.100 0.025 0.000 1.136 28 T CB -0.180 68.700 68.868 0.019 0.000 0.874 28 T HN 0.446 nan 8.240 nan 0.000 0.466 29 D N 1.583 122.006 120.400 0.038 0.000 2.225 29 D HA 0.479 5.216 4.640 0.162 0.000 0.249 29 D C -0.724 175.613 176.300 0.061 0.000 1.052 29 D CA -0.073 53.952 54.000 0.041 0.000 0.909 29 D CB 1.583 42.407 40.800 0.040 0.000 1.186 29 D HN 0.143 nan 8.370 nan 0.000 0.431 30 T N 2.293 116.881 114.554 0.056 0.000 2.892 30 T HA 0.437 4.884 4.350 0.162 0.000 0.311 30 T C -0.164 174.575 174.700 0.066 0.000 1.033 30 T CA -0.939 61.211 62.100 0.083 0.000 0.991 30 T CB 0.751 69.665 68.868 0.078 0.000 0.981 30 T HN 0.343 nan 8.240 nan 0.000 0.457 31 K N 1.369 121.834 120.400 0.108 0.000 2.509 31 K HA 0.645 5.062 4.320 0.162 0.000 0.266 31 K C -1.357 175.384 176.600 0.234 0.000 0.987 31 K CA -1.026 55.298 56.287 0.063 0.000 0.868 31 K CB 1.275 33.791 32.500 0.027 0.000 1.421 31 K HN 0.103 nan 8.250 nan 0.000 0.444 32 F N 2.766 122.737 119.950 0.035 0.000 2.504 32 F HA 0.148 4.773 4.527 0.163 0.000 0.369 32 F C 1.455 177.269 175.800 0.023 0.000 1.082 32 F CA -0.400 57.592 58.000 -0.012 0.000 1.216 32 F CB 0.125 39.101 39.000 -0.041 0.000 1.108 32 F HN 0.806 nan 8.300 nan 0.000 0.554 33 H N -0.724 118.497 119.070 0.252 0.000 2.654 33 H HA 0.262 4.838 4.556 0.033 0.000 0.264 33 H C -0.276 175.177 175.328 0.208 0.000 0.954 33 H CA 0.236 56.392 56.048 0.180 0.000 1.199 33 H CB 0.189 30.034 29.762 0.139 0.000 1.446 33 H HN 0.602 nan 8.280 nan 0.000 0.516 34 H N -0.450 118.478 119.070 -0.236 0.000 3.140 34 H HA 0.432 5.096 4.556 0.181 0.000 0.336 34 H C -1.737 173.479 175.328 -0.187 0.000 1.142 34 H CA -0.619 55.354 56.048 -0.124 0.000 1.308 34 H CB 1.824 31.560 29.762 -0.044 0.000 1.970 34 H HN 0.165 nan 8.280 nan 0.000 0.521 35 S N 3.574 118.868 115.700 -0.676 0.000 2.707 35 S HA 0.315 4.882 4.470 0.162 0.000 0.312 35 S C -1.046 173.189 174.600 -0.608 0.000 1.116 35 S CA -0.711 57.186 58.200 -0.504 0.000 1.078 35 S CB 0.851 63.875 63.200 -0.293 0.000 0.997 35 S HN 0.619 nan 8.310 nan 0.000 0.477 36 E N 3.683 123.675 120.200 -0.346 0.000 2.130 36 E HA 0.248 4.695 4.350 0.162 0.000 0.284 36 E C -0.351 176.193 176.600 -0.093 0.000 1.018 36 E CA -0.356 55.972 56.400 -0.120 0.000 0.817 36 E CB 0.720 30.477 29.700 0.095 0.000 1.078 36 E HN 0.572 nan 8.360 nan 0.000 0.396 37 K N 5.323 125.678 120.400 -0.076 0.000 2.339 37 K HA 0.201 4.618 4.320 0.162 0.000 0.286 37 K C -0.847 175.733 176.600 -0.033 0.000 1.050 37 K CA -0.295 55.958 56.287 -0.056 0.000 0.956 37 K CB 0.431 32.904 32.500 -0.046 0.000 0.990 37 K HN 0.597 nan 8.250 nan 0.000 0.475 38 L N 4.800 126.003 121.223 -0.034 0.000 2.319 38 L HA 0.267 4.704 4.340 0.162 0.000 0.281 38 L C -0.443 176.413 176.870 -0.022 0.000 1.005 38 L CA -0.837 53.988 54.840 -0.026 0.000 0.828 38 L CB 1.680 43.722 42.059 -0.028 0.000 1.227 38 L HN 0.728 nan 8.230 nan 0.000 0.415 39 D N 3.009 123.398 120.400 -0.018 0.000 2.354 39 D HA 0.101 4.838 4.640 0.162 0.000 0.247 39 D C 0.056 176.348 176.300 -0.014 0.000 1.138 39 D CA -0.348 53.643 54.000 -0.015 0.000 0.958 39 D CB 1.354 42.146 40.800 -0.013 0.000 1.144 39 D HN 0.274 nan 8.370 nan 0.000 0.458 40 K N 0.004 120.397 120.400 -0.012 0.000 2.491 40 K HA 0.098 4.515 4.320 0.162 0.000 0.279 40 K C 0.925 177.519 176.600 -0.010 0.000 1.026 40 K CA 0.901 57.182 56.287 -0.011 0.000 1.070 40 K CB -0.039 32.456 32.500 -0.009 0.000 0.887 40 K HN 0.624 nan 8.250 nan 0.000 0.481 41 G N 2.785 111.579 108.800 -0.010 0.000 2.205 41 G HA2 -0.287 3.769 3.960 0.162 0.000 0.261 41 G HA3 -0.287 3.769 3.960 0.162 0.000 0.261 41 G C -0.098 174.795 174.900 -0.012 0.000 0.980 41 G CA 0.423 45.517 45.100 -0.010 0.000 0.632 41 G HN 0.692 nan 8.290 nan 0.000 0.533 42 E N -0.548 119.644 120.200 -0.014 0.000 2.349 42 E HA 0.557 5.004 4.350 0.162 0.000 0.262 42 E C -0.127 176.462 176.600 -0.019 0.000 1.088 42 E CA -0.337 56.053 56.400 -0.017 0.000 0.899 42 E CB 1.790 31.479 29.700 -0.017 0.000 1.044 42 E HN 0.140 nan 8.360 nan 0.000 0.420 43 V N 2.902 122.802 119.914 -0.024 0.000 2.656 43 V HA 0.452 4.669 4.120 0.162 0.000 0.307 43 V C -0.505 175.566 176.094 -0.038 0.000 1.051 43 V CA -0.720 61.562 62.300 -0.029 0.000 0.893 43 V CB 1.794 33.600 31.823 -0.029 0.000 0.999 43 V HN 0.544 nan 8.190 nan 0.000 0.426 44 I N 4.653 125.197 120.570 -0.042 0.000 2.545 44 I HA 0.628 4.895 4.170 0.162 0.000 0.292 44 I C -1.451 174.623 176.117 -0.072 0.000 1.040 44 I CA -0.804 60.462 61.300 -0.056 0.000 1.068 44 I CB 1.871 39.844 38.000 -0.045 0.000 1.251 44 I HN 0.558 nan 8.210 nan 0.000 0.424 45 I N 7.712 128.214 120.570 -0.114 0.000 2.355 45 I HA 0.631 4.898 4.170 0.162 0.000 0.288 45 I C -0.153 175.866 176.117 -0.165 0.000 0.999 45 I CA -0.055 61.141 61.300 -0.173 0.000 1.163 45 I CB 1.657 39.458 38.000 -0.332 0.000 1.316 45 I HN 0.545 nan 8.210 nan 0.000 0.454 46 A N 5.888 128.645 122.820 -0.106 0.000 2.371 46 A HA 0.745 5.162 4.320 0.162 0.000 0.311 46 A C -0.626 176.901 177.584 -0.094 0.000 1.068 46 A CA -0.625 51.348 52.037 -0.106 0.000 0.744 46 A CB 1.117 20.046 19.000 -0.119 0.000 1.239 46 A HN 0.667 nan 8.150 nan 0.000 0.435 47 Q N 0.449 120.208 119.800 -0.068 0.000 2.212 47 Q HA 0.516 4.953 4.340 0.162 0.000 0.238 47 Q C -1.213 174.699 176.000 -0.147 0.000 0.955 47 Q CA -0.385 55.406 55.803 -0.020 0.000 0.906 47 Q CB 1.209 29.988 28.738 0.068 0.000 1.215 47 Q HN 0.661 nan 8.270 nan 0.000 0.478 48 F N 0.728 120.728 119.950 0.083 0.000 2.418 48 F HA 0.263 4.897 4.527 0.178 0.000 0.341 48 F C 0.988 176.819 175.800 0.052 0.000 1.120 48 F CA 0.147 58.186 58.000 0.064 0.000 1.232 48 F CB 1.110 40.137 39.000 0.045 0.000 1.175 48 F HN 0.504 nan 8.300 nan 0.000 0.569 49 T N -2.097 112.596 114.554 0.231 0.000 2.681 49 T HA 0.244 4.690 4.350 0.162 0.000 0.296 49 T C 0.681 175.403 174.700 0.037 0.000 1.157 49 T CA -0.731 61.437 62.100 0.113 0.000 1.025 49 T CB 1.317 70.243 68.868 0.098 0.000 1.441 49 T HN 0.647 nan 8.240 nan 0.000 0.504 50 E N -0.282 119.873 120.200 -0.074 0.000 2.130 50 E HA -0.246 4.201 4.350 0.162 0.000 0.196 50 E C 1.244 177.611 176.600 -0.388 0.000 0.998 50 E CA 1.759 58.002 56.400 -0.262 0.000 0.806 50 E CB -0.192 29.251 29.700 -0.429 0.000 0.738 50 E HN 0.770 nan 8.360 nan 0.000 0.459 51 H N -1.685 117.380 119.070 -0.008 0.000 2.648 51 H HA 0.204 4.822 4.556 0.102 0.000 0.265 51 H C -0.318 175.012 175.328 0.003 0.000 0.961 51 H CA 0.597 56.599 56.048 -0.077 0.000 1.185 51 H CB 1.046 30.663 29.762 -0.242 0.000 1.449 51 H HN -0.114 nan 8.280 nan 0.000 0.523 52 T N 0.167 114.842 114.554 0.203 0.000 2.833 52 T HA 0.198 4.645 4.350 0.162 0.000 0.297 52 T C 0.448 175.360 174.700 0.353 0.000 1.015 52 T CA -0.498 61.803 62.100 0.334 0.000 0.963 52 T CB 1.252 70.331 68.868 0.351 0.000 0.955 52 T HN 0.283 nan 8.240 nan 0.000 0.449 53 S N 0.968 116.857 115.700 0.315 0.000 2.629 53 S HA 0.662 5.229 4.470 0.162 0.000 0.236 53 S C 0.397 175.147 174.600 0.249 0.000 1.010 53 S CA -0.443 57.909 58.200 0.252 0.000 0.981 53 S CB 0.488 63.742 63.200 0.089 0.000 0.919 53 S HN 0.854 nan 8.310 nan 0.000 0.514 54 A N 0.893 123.945 122.820 0.387 0.000 2.566 54 A HA 0.776 5.193 4.320 0.162 0.000 0.297 54 A C -1.436 176.326 177.584 0.296 0.000 1.059 54 A CA -0.691 51.567 52.037 0.369 0.000 0.691 54 A CB 1.026 20.146 19.000 0.200 0.000 1.282 54 A HN 0.380 nan 8.150 nan 0.000 0.401 55 I N 1.363 122.078 120.570 0.242 0.000 2.466 55 I HA 0.435 4.702 4.170 0.162 0.000 0.289 55 I C -0.221 175.904 176.117 0.015 0.000 1.026 55 I CA -0.435 60.891 61.300 0.043 0.000 1.078 55 I CB 2.271 40.221 38.000 -0.082 0.000 1.249 55 I HN 0.687 nan 8.210 nan 0.000 0.429 56 K N 5.580 125.933 120.400 -0.079 0.000 2.244 56 K HA 0.728 5.145 4.320 0.162 0.000 0.260 56 K C -1.503 175.025 176.600 -0.119 0.000 0.951 56 K CA -0.555 55.676 56.287 -0.094 0.000 0.826 56 K CB 1.864 34.271 32.500 -0.156 0.000 1.108 56 K HN 0.385 nan 8.250 nan 0.000 0.433 57 V N 4.776 124.649 119.914 -0.069 0.000 2.409 57 V HA 0.466 4.683 4.120 0.162 0.000 0.291 57 V C -0.448 175.616 176.094 -0.051 0.000 1.020 57 V CA -0.837 61.425 62.300 -0.063 0.000 0.848 57 V CB 1.316 33.117 31.823 -0.036 0.000 0.990 57 V HN 0.764 nan 8.190 nan 0.000 0.430 58 R N 3.504 123.967 120.500 -0.061 0.000 2.480 58 R HA 0.751 5.188 4.340 0.162 0.000 0.306 58 R C -0.031 176.249 176.300 -0.034 0.000 0.958 58 R CA 0.508 56.583 56.100 -0.041 0.000 0.861 58 R CB 1.828 32.098 30.300 -0.050 0.000 1.171 58 R HN 1.173 nan 8.270 nan 0.000 0.445 59 G N 2.203 110.991 108.800 -0.020 0.000 2.462 59 G HA2 -0.166 3.891 3.960 0.162 0.000 0.685 59 G HA3 -0.166 3.891 3.960 0.162 0.000 0.685 59 G C -1.377 173.516 174.900 -0.012 0.000 1.295 59 G CA -0.832 44.258 45.100 -0.016 0.000 0.941 59 G HN 0.639 nan 8.290 nan 0.000 0.554 60 E N 0.246 120.440 120.200 -0.010 0.000 2.129 60 E HA 0.540 4.987 4.350 0.162 0.000 0.283 60 E C 0.269 176.864 176.600 -0.008 0.000 1.080 60 E CA 0.358 56.754 56.400 -0.006 0.000 0.867 60 E CB 0.485 30.182 29.700 -0.005 0.000 1.056 60 E HN 1.338 nan 8.360 nan 0.000 0.404 61 A N 4.125 126.941 122.820 -0.006 0.000 2.604 61 A HA 0.438 4.855 4.320 0.162 0.000 0.295 61 A C -1.883 175.701 177.584 -0.001 0.000 1.067 61 A CA -0.788 51.245 52.037 -0.006 0.000 0.683 61 A CB 1.287 20.280 19.000 -0.012 0.000 1.281 61 A HN 0.504 nan 8.150 nan 0.000 0.407 62 L N 1.818 123.041 121.223 0.000 0.000 2.275 62 L HA 0.730 5.167 4.340 0.162 0.000 0.288 62 L C -0.869 176.005 176.870 0.007 0.000 1.046 62 L CA -0.285 54.558 54.840 0.005 0.000 0.805 62 L CB 0.500 42.562 42.059 0.005 0.000 1.193 62 L HN 0.522 nan 8.230 nan 0.000 0.426 63 I N 4.772 125.349 120.570 0.012 0.000 2.436 63 I HA 0.404 4.671 4.170 0.162 0.000 0.289 63 I C -0.529 175.601 176.117 0.021 0.000 1.010 63 I CA -0.572 60.737 61.300 0.016 0.000 1.098 63 I CB 1.743 39.754 38.000 0.017 0.000 1.266 63 I HN 0.543 nan 8.210 nan 0.000 0.434 64 Q N 4.488 124.304 119.800 0.025 0.000 2.337 64 Q HA 0.623 5.060 4.340 0.162 0.000 0.266 64 Q C -0.468 175.535 176.000 0.003 0.000 1.023 64 Q CA -0.723 55.093 55.803 0.022 0.000 0.829 64 Q CB 2.876 31.635 28.738 0.035 0.000 1.306 64 Q HN 0.792 nan 8.270 nan 0.000 0.449 65 T N -2.576 111.952 114.554 -0.043 0.000 2.716 65 T HA 0.602 5.049 4.350 0.162 0.000 0.286 65 T C 0.753 175.320 174.700 -0.221 0.000 1.052 65 T CA -0.160 61.849 62.100 -0.152 0.000 1.024 65 T CB 0.952 69.709 68.868 -0.185 0.000 1.349 65 T HN 0.477 nan 8.240 nan 0.000 0.525 66 A N -0.297 122.274 122.820 -0.414 0.000 2.076 66 A HA 0.021 4.438 4.320 0.162 0.000 0.220 66 A C 1.373 178.845 177.584 -0.188 0.000 1.160 66 A CA 1.309 53.127 52.037 -0.366 0.000 0.653 66 A CB -1.192 17.504 19.000 -0.506 0.000 0.801 66 A HN 0.813 nan 8.150 nan 0.000 0.455 67 Y N -0.801 119.488 120.300 -0.019 0.000 2.468 67 Y HA 0.448 5.097 4.550 0.165 0.000 0.268 67 Y C 1.459 177.357 175.900 -0.002 0.000 1.177 67 Y CA -0.388 57.707 58.100 -0.009 0.000 1.265 67 Y CB -0.719 37.739 38.460 -0.004 0.000 1.103 67 Y HN 0.481 nan 8.280 nan 0.000 0.522 68 G N 0.087 108.940 108.800 0.088 0.000 2.318 68 G HA2 -0.076 3.981 3.960 0.162 0.000 0.367 68 G HA3 -0.076 3.981 3.960 0.162 0.000 0.367 68 G C -1.153 173.774 174.900 0.044 0.000 1.260 68 G CA -1.096 44.042 45.100 0.064 0.000 1.055 68 G HN 0.027 nan 8.290 nan 0.000 0.484 69 E N -0.626 119.599 120.200 0.042 0.000 2.207 69 E HA 0.677 5.124 4.350 0.162 0.000 0.270 69 E C -0.564 176.058 176.600 0.036 0.000 0.927 69 E CA -0.780 55.639 56.400 0.033 0.000 0.799 69 E CB 2.163 31.878 29.700 0.025 0.000 1.172 69 E HN 0.486 nan 8.360 nan 0.000 0.404 70 M N 1.955 121.574 119.600 0.032 0.000 2.501 70 M HA 0.278 4.855 4.480 0.162 0.000 0.293 70 M C -1.697 174.616 176.300 0.022 0.000 1.192 70 M CA -0.530 54.788 55.300 0.031 0.000 0.886 70 M CB 2.193 34.817 32.600 0.040 0.000 1.710 70 M HN 0.271 nan 8.290 nan 0.000 0.457 71 K N 2.184 122.595 120.400 0.018 0.000 2.323 71 K HA 0.682 5.099 4.320 0.162 0.000 0.259 71 K C -1.101 175.506 176.600 0.011 0.000 0.947 71 K CA -0.395 55.899 56.287 0.013 0.000 0.819 71 K CB 1.105 33.611 32.500 0.010 0.000 1.109 71 K HN 0.876 nan 8.250 nan 0.000 0.429 72 S N 2.737 118.442 115.700 0.007 0.000 2.601 72 S HA 0.331 4.898 4.470 0.162 0.000 0.271 72 S C -0.313 174.289 174.600 0.003 0.000 1.305 72 S CA -0.715 57.488 58.200 0.005 0.000 1.022 72 S CB 1.529 64.729 63.200 -0.001 0.000 0.940 72 S HN 0.659 nan 8.310 nan 0.000 0.525 73 E N 0.278 120.480 120.200 0.003 0.000 2.277 73 E HA 0.783 5.230 4.350 0.162 0.000 0.266 73 E C -0.811 175.790 176.600 0.001 0.000 0.901 73 E CA -0.864 55.537 56.400 0.003 0.000 0.782 73 E CB 1.606 31.309 29.700 0.005 0.000 1.228 73 E HN 0.557 nan 8.360 nan 0.000 0.424 74 K N 0.000 120.400 120.400 0.000 0.000 2.780 74 K HA 0.000 4.417 4.320 0.162 0.000 0.191 74 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 74 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 74 K HN 0.000 nan 8.250 nan 0.000 0.543