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_O 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 0.000 176.423 176.300 0.206 0.000 2.045 8 D CA 0.000 54.077 54.000 0.128 0.000 0.868 8 D CB 0.000 40.803 40.800 0.005 0.000 0.688 9 F N -0.297 119.660 119.950 0.011 0.000 2.715 9 F HA 0.822 5.349 4.527 0.000 0.000 0.318 9 F C -1.395 174.338 175.800 -0.111 0.000 1.141 9 F CA -1.055 56.880 58.000 -0.108 0.000 0.950 9 F CB 0.770 39.716 39.000 -0.090 0.000 1.374 9 F HN 0.208 nan 8.300 nan 0.000 0.477 10 V N -0.449 119.562 119.914 0.163 0.000 2.789 10 V HA 0.867 4.987 4.120 0.000 0.000 0.311 10 V C -1.422 174.777 176.094 0.174 0.000 1.073 10 V CA -1.030 61.307 62.300 0.062 0.000 0.921 10 V CB 1.200 32.992 31.823 -0.051 0.000 1.009 10 V HN 0.880 nan 8.190 nan 0.000 0.426 11 V N 5.381 125.374 119.914 0.132 0.000 2.398 11 V HA 0.586 4.706 4.120 0.000 0.000 0.286 11 V C -0.151 175.965 176.094 0.035 0.000 1.026 11 V CA -0.246 62.113 62.300 0.099 0.000 0.868 11 V CB 1.237 33.132 31.823 0.119 0.000 0.982 11 V HN 0.812 nan 8.190 nan 0.000 0.443 12 I N 4.931 125.509 120.570 0.013 0.000 2.466 12 I HA 0.494 4.664 4.170 0.000 0.000 0.289 12 I C -0.312 175.802 176.117 -0.005 0.000 1.026 12 I CA -0.535 60.764 61.300 -0.002 0.000 1.078 12 I CB 1.904 39.895 38.000 -0.016 0.000 1.249 12 I HN 0.506 nan 8.210 nan 0.000 0.429 13 K N 5.688 126.086 120.400 -0.003 0.000 2.323 13 K HA 0.742 5.062 4.320 0.000 0.000 0.259 13 K C -0.681 175.914 176.600 -0.008 0.000 0.947 13 K CA -0.514 55.770 56.287 -0.005 0.000 0.819 13 K CB 1.803 34.302 32.500 -0.001 0.000 1.109 13 K HN 0.731 nan 8.250 nan 0.000 0.429 14 A N 3.672 126.486 122.820 -0.011 0.000 2.454 14 A HA 0.229 4.550 4.320 0.000 0.000 0.260 14 A C 0.635 178.213 177.584 -0.009 0.000 1.106 14 A CA -0.449 51.581 52.037 -0.012 0.000 0.780 14 A CB 0.633 19.624 19.000 -0.015 0.000 1.044 14 A HN 0.605 nan 8.150 nan 0.000 0.498 15 V N 2.050 121.960 119.914 -0.007 0.000 3.565 15 V HA 0.103 4.223 4.120 0.000 0.000 0.260 15 V C 0.820 176.911 176.094 -0.006 0.000 1.231 15 V CA 1.276 63.573 62.300 -0.005 0.000 1.100 15 V CB -0.584 31.237 31.823 -0.003 0.000 0.807 15 V HN 0.956 nan 8.190 nan 0.000 0.454 16 E N -0.131 120.065 120.200 -0.007 0.000 2.392 16 E HA 0.273 4.623 4.350 0.000 0.000 0.269 16 E C -1.554 175.040 176.600 -0.010 0.000 0.924 16 E CA -0.638 55.758 56.400 -0.007 0.000 0.784 16 E CB 1.822 31.518 29.700 -0.006 0.000 1.292 16 E HN 0.038 nan 8.360 nan 0.000 0.447 17 D N 0.104 120.499 120.400 -0.009 0.000 2.378 17 D HA 0.339 4.979 4.640 0.000 0.000 0.238 17 D C 0.879 177.171 176.300 -0.014 0.000 1.180 17 D CA 1.900 55.893 54.000 -0.011 0.000 0.895 17 D CB 0.432 41.226 40.800 -0.009 0.000 1.192 17 D HN 0.750 nan 8.370 nan 0.000 0.438 18 G N -0.110 108.680 108.800 -0.017 0.000 2.160 18 G HA2 -0.247 3.713 3.960 0.000 0.000 0.251 18 G HA3 -0.247 3.713 3.960 0.000 0.000 0.251 18 G C 0.366 175.250 174.900 -0.027 0.000 1.008 18 G CA 0.233 45.320 45.100 -0.021 0.000 0.724 18 G HN 0.448 nan 8.290 nan 0.000 0.514 19 V N 0.039 119.936 119.914 -0.028 0.000 2.872 19 V HA 0.295 4.415 4.120 0.000 0.000 0.307 19 V C 0.697 176.760 176.094 -0.051 0.000 1.072 19 V CA 0.325 62.604 62.300 -0.035 0.000 1.148 19 V CB 1.188 32.994 31.823 -0.030 0.000 0.954 19 V HN 0.468 nan 8.190 nan 0.000 0.490 20 N N 1.997 120.656 118.700 -0.068 0.000 2.354 20 N HA 0.548 5.288 4.740 0.000 0.000 0.287 20 N C -1.188 174.250 175.510 -0.120 0.000 1.016 20 N CA -0.463 52.526 53.050 -0.102 0.000 0.871 20 N CB 2.096 40.510 38.487 -0.122 0.000 1.299 20 N HN 0.413 nan 8.380 nan 0.000 0.482 21 V N 3.723 123.560 119.914 -0.128 0.000 2.328 21 V HA 0.443 4.563 4.120 0.000 0.000 0.278 21 V C -0.179 175.799 176.094 -0.193 0.000 1.021 21 V CA -0.556 61.665 62.300 -0.132 0.000 0.838 21 V CB 0.409 32.184 31.823 -0.080 0.000 0.999 21 V HN 0.568 nan 8.190 nan 0.000 0.447 22 I N 4.090 124.496 120.570 -0.273 0.000 2.378 22 I HA 0.600 4.771 4.170 0.000 0.000 0.291 22 I C 0.858 176.770 176.117 -0.342 0.000 0.992 22 I CA -0.333 60.715 61.300 -0.420 0.000 1.154 22 I CB 1.766 39.285 38.000 -0.802 0.000 1.315 22 I HN 0.659 nan 8.210 nan 0.000 0.448 23 G N 6.442 115.031 108.800 -0.352 0.000 2.348 23 G HA2 0.622 4.582 3.960 0.000 0.000 0.312 23 G HA3 0.622 4.582 3.960 0.000 0.000 0.312 23 G C -0.926 173.787 174.900 -0.313 0.000 1.126 23 G CA -0.369 44.546 45.100 -0.309 0.000 0.865 23 G HN 0.282 nan 8.290 nan 0.000 0.474 24 L N 1.684 122.929 121.223 0.038 0.000 2.317 24 L HA 0.413 4.753 4.340 0.000 0.000 0.281 24 L C 1.201 178.274 176.870 0.338 0.000 1.024 24 L CA -0.516 54.455 54.840 0.218 0.000 0.810 24 L CB 1.830 44.031 42.059 0.235 0.000 1.240 24 L HN 0.689 nan 8.230 nan 0.000 0.427 25 T N 0.426 115.200 114.554 0.367 0.000 2.902 25 T HA 0.181 4.531 4.350 0.000 0.000 0.301 25 T C 0.362 175.177 174.700 0.192 0.000 1.012 25 T CA -0.563 61.727 62.100 0.316 0.000 1.151 25 T CB 0.296 69.304 68.868 0.233 0.000 0.946 25 T HN 0.565 nan 8.240 nan 0.000 0.542 26 R N 1.852 122.440 120.500 0.146 0.000 2.491 26 R HA 0.509 4.849 4.340 0.000 0.000 0.283 26 R C 0.790 177.116 176.300 0.044 0.000 1.072 26 R CA 0.944 57.089 56.100 0.075 0.000 1.048 26 R CB -0.347 29.971 30.300 0.029 0.000 0.983 26 R HN 1.183 nan 8.270 nan 0.000 0.450 27 G N 1.002 109.821 108.800 0.032 0.000 2.298 27 G HA2 -0.243 3.717 3.960 0.000 0.000 0.309 27 G HA3 -0.243 3.717 3.960 0.000 0.000 0.309 27 G C 0.482 175.397 174.900 0.025 0.000 1.279 27 G CA -0.112 45.000 45.100 0.020 0.000 1.042 27 G HN 0.602 nan 8.290 nan 0.000 0.480 28 T N -1.938 112.628 114.554 0.020 0.000 2.788 28 T HA 0.091 4.441 4.350 0.000 0.000 0.268 28 T C 0.586 175.300 174.700 0.024 0.000 1.044 28 T CA 2.199 64.310 62.100 0.018 0.000 1.139 28 T CB -0.225 68.651 68.868 0.013 0.000 0.867 28 T HN 0.502 nan 8.240 nan 0.000 0.454 29 D N 1.331 121.750 120.400 0.032 0.000 2.181 29 D HA 0.488 5.128 4.640 0.000 0.000 0.248 29 D C -0.769 175.564 176.300 0.055 0.000 1.020 29 D CA -0.202 53.819 54.000 0.036 0.000 0.891 29 D CB 1.658 42.479 40.800 0.036 0.000 1.187 29 D HN 0.148 nan 8.370 nan 0.000 0.443 30 T N 2.062 116.646 114.554 0.050 0.000 2.864 30 T HA 0.475 4.825 4.350 0.000 0.000 0.310 30 T C -0.114 174.620 174.700 0.058 0.000 1.040 30 T CA -0.805 61.339 62.100 0.074 0.000 0.977 30 T CB 0.749 69.658 68.868 0.068 0.000 0.976 30 T HN 0.151 nan 8.240 nan 0.000 0.459 31 K N 1.427 121.889 120.400 0.103 0.000 2.480 31 K HA 0.648 4.968 4.320 0.000 0.000 0.258 31 K C -1.168 175.575 176.600 0.238 0.000 0.990 31 K CA -1.095 55.232 56.287 0.065 0.000 0.857 31 K CB 1.484 34.021 32.500 0.062 0.000 1.384 31 K HN 0.194 nan 8.250 nan 0.000 0.446 32 F N 2.725 122.692 119.950 0.028 0.000 2.467 32 F HA 0.128 4.655 4.527 0.000 0.000 0.362 32 F C 1.469 177.278 175.800 0.014 0.000 1.090 32 F CA -0.635 57.348 58.000 -0.028 0.000 1.202 32 F CB 0.080 39.051 39.000 -0.049 0.000 1.113 32 F HN 0.704 nan 8.300 nan 0.000 0.541 33 H N -0.576 118.645 119.070 0.252 0.000 2.654 33 H HA 0.255 4.812 4.556 0.001 0.000 0.264 33 H C -0.306 175.148 175.328 0.210 0.000 0.954 33 H CA 0.208 56.367 56.048 0.186 0.000 1.199 33 H CB 0.162 30.015 29.762 0.151 0.000 1.446 33 H HN 0.579 nan 8.280 nan 0.000 0.516 34 H N -0.480 118.466 119.070 -0.206 0.000 3.123 34 H HA 0.438 4.994 4.556 0.001 0.000 0.346 34 H C -1.704 173.523 175.328 -0.168 0.000 1.138 34 H CA -0.696 55.301 56.048 -0.085 0.000 1.273 34 H CB 1.841 31.617 29.762 0.023 0.000 1.926 34 H HN 0.146 nan 8.280 nan 0.000 0.524 35 S N 3.500 118.769 115.700 -0.719 0.000 2.669 35 S HA 0.290 4.760 4.470 0.000 0.000 0.315 35 S C -0.922 173.273 174.600 -0.675 0.000 1.106 35 S CA -0.685 57.189 58.200 -0.544 0.000 1.107 35 S CB 0.585 63.604 63.200 -0.301 0.000 0.990 35 S HN 0.618 nan 8.310 nan 0.000 0.471 36 E N 3.701 123.651 120.200 -0.417 0.000 2.194 36 E HA 0.252 4.603 4.350 0.000 0.000 0.284 36 E C -0.378 176.153 176.600 -0.116 0.000 1.035 36 E CA -0.248 56.050 56.400 -0.169 0.000 0.836 36 E CB 0.647 30.376 29.700 0.049 0.000 1.070 36 E HN 0.530 nan 8.360 nan 0.000 0.401 37 K N 4.800 125.147 120.400 -0.088 0.000 2.276 37 K HA 0.277 4.597 4.320 0.000 0.000 0.283 37 K C -0.782 175.796 176.600 -0.035 0.000 1.044 37 K CA -0.408 55.843 56.287 -0.061 0.000 0.944 37 K CB 0.509 32.979 32.500 -0.049 0.000 1.012 37 K HN 0.578 nan 8.250 nan 0.000 0.472 38 L N 4.207 125.410 121.223 -0.034 0.000 2.333 38 L HA 0.295 4.635 4.340 0.000 0.000 0.280 38 L C -0.465 176.393 176.870 -0.020 0.000 1.004 38 L CA -0.923 53.903 54.840 -0.024 0.000 0.820 38 L CB 1.784 43.828 42.059 -0.025 0.000 1.247 38 L HN 0.696 nan 8.230 nan 0.000 0.416 39 D N 2.598 122.989 120.400 -0.016 0.000 2.348 39 D HA 0.106 4.746 4.640 0.000 0.000 0.249 39 D C 0.043 176.336 176.300 -0.012 0.000 1.110 39 D CA -0.420 53.573 54.000 -0.013 0.000 0.967 39 D CB 1.273 42.066 40.800 -0.011 0.000 1.139 39 D HN 0.271 nan 8.370 nan 0.000 0.466 40 K N 0.062 120.456 120.400 -0.010 0.000 2.511 40 K HA 0.046 4.366 4.320 0.000 0.000 0.277 40 K C 0.954 177.550 176.600 -0.008 0.000 1.025 40 K CA 1.062 57.344 56.287 -0.009 0.000 1.112 40 K CB -0.187 32.309 32.500 -0.007 0.000 0.859 40 K HN 0.637 nan 8.250 nan 0.000 0.485 41 G N 2.839 111.635 108.800 -0.008 0.000 2.217 41 G HA2 -0.274 3.686 3.960 0.000 0.000 0.246 41 G HA3 -0.274 3.686 3.960 0.000 0.000 0.246 41 G C -0.203 174.692 174.900 -0.009 0.000 0.990 41 G CA 0.287 45.383 45.100 -0.007 0.000 0.627 41 G HN 0.682 nan 8.290 nan 0.000 0.522 42 E N -0.185 120.009 120.200 -0.010 0.000 2.373 42 E HA 0.526 4.876 4.350 0.000 0.000 0.263 42 E C -0.166 176.426 176.600 -0.013 0.000 1.073 42 E CA -0.266 56.127 56.400 -0.012 0.000 0.894 42 E CB 1.942 31.634 29.700 -0.013 0.000 1.008 42 E HN 0.154 nan 8.360 nan 0.000 0.420 43 V N 3.340 123.244 119.914 -0.016 0.000 2.656 43 V HA 0.456 4.576 4.120 0.000 0.000 0.307 43 V C -0.430 175.649 176.094 -0.024 0.000 1.051 43 V CA -0.752 61.538 62.300 -0.017 0.000 0.893 43 V CB 1.794 33.608 31.823 -0.015 0.000 0.999 43 V HN 0.560 nan 8.190 nan 0.000 0.426 44 I N 4.482 125.037 120.570 -0.025 0.000 2.509 44 I HA 0.622 4.792 4.170 0.000 0.000 0.293 44 I C -1.423 174.672 176.117 -0.038 0.000 1.020 44 I CA -0.766 60.513 61.300 -0.034 0.000 1.088 44 I CB 1.817 39.800 38.000 -0.029 0.000 1.267 44 I HN 0.544 nan 8.210 nan 0.000 0.430 45 I N 7.843 128.373 120.570 -0.068 0.000 2.354 45 I HA 0.617 4.787 4.170 0.000 0.000 0.286 45 I C -0.116 175.937 176.117 -0.106 0.000 1.007 45 I CA -0.023 61.220 61.300 -0.096 0.000 1.167 45 I CB 1.564 39.428 38.000 -0.226 0.000 1.320 45 I HN 0.539 nan 8.210 nan 0.000 0.458 46 A N 5.919 128.706 122.820 -0.055 0.000 2.356 46 A HA 0.729 5.049 4.320 0.000 0.000 0.310 46 A C -0.551 176.983 177.584 -0.085 0.000 1.075 46 A CA -0.631 51.356 52.037 -0.082 0.000 0.746 46 A CB 1.060 19.998 19.000 -0.102 0.000 1.221 46 A HN 0.654 nan 8.150 nan 0.000 0.443 47 Q N 0.500 120.254 119.800 -0.078 0.000 2.260 47 Q HA 0.490 4.830 4.340 0.000 0.000 0.238 47 Q C -1.187 174.682 176.000 -0.217 0.000 0.948 47 Q CA -0.298 55.475 55.803 -0.050 0.000 0.895 47 Q CB 1.092 29.855 28.738 0.042 0.000 1.218 47 Q HN 0.659 nan 8.270 nan 0.000 0.470 48 F N 0.654 120.660 119.950 0.093 0.000 2.389 48 F HA 0.262 4.789 4.527 -0.000 0.000 0.337 48 F C 1.018 176.859 175.800 0.069 0.000 1.112 48 F CA 0.089 58.133 58.000 0.074 0.000 1.192 48 F CB 1.106 40.137 39.000 0.052 0.000 1.185 48 F HN 0.513 nan 8.300 nan 0.000 0.552 49 T N -1.507 113.197 114.554 0.250 0.000 2.647 49 T HA 0.344 4.694 4.350 0.000 0.000 0.295 49 T C 0.573 175.334 174.700 0.102 0.000 1.126 49 T CA -0.752 61.439 62.100 0.152 0.000 1.040 49 T CB 1.165 70.113 68.868 0.134 0.000 1.472 49 T HN 0.304 nan 8.240 nan 0.000 0.500 50 E N 0.318 120.541 120.200 0.038 0.000 2.130 50 E HA -0.084 4.266 4.350 0.000 0.000 0.196 50 E C 1.545 177.969 176.600 -0.292 0.000 0.998 50 E CA 1.981 58.301 56.400 -0.133 0.000 0.806 50 E CB -0.528 29.039 29.700 -0.222 0.000 0.738 50 E HN 0.780 nan 8.360 nan 0.000 0.459 51 H N -1.628 117.442 119.070 0.000 0.000 2.595 51 H HA 0.280 4.836 4.556 -0.000 0.000 0.265 51 H C -0.225 175.123 175.328 0.034 0.000 0.953 51 H CA 0.769 56.784 56.048 -0.056 0.000 1.197 51 H CB 0.795 30.426 29.762 -0.219 0.000 1.438 51 H HN -0.118 nan 8.280 nan 0.000 0.531 52 T N 0.116 114.809 114.554 0.230 0.000 2.833 52 T HA 0.228 4.578 4.350 0.000 0.000 0.297 52 T C 0.480 175.399 174.700 0.365 0.000 1.015 52 T CA -0.446 61.860 62.100 0.344 0.000 0.963 52 T CB 1.292 70.366 68.868 0.342 0.000 0.955 52 T HN 0.290 nan 8.240 nan 0.000 0.449 53 S N 0.928 116.817 115.700 0.314 0.000 2.559 53 S HA 0.648 5.118 4.470 0.000 0.000 0.226 53 S C 0.475 175.210 174.600 0.225 0.000 1.000 53 S CA -0.441 57.899 58.200 0.234 0.000 0.948 53 S CB 0.510 63.759 63.200 0.081 0.000 0.870 53 S HN 0.854 nan 8.310 nan 0.000 0.497 54 A N 0.933 123.971 122.820 0.362 0.000 2.547 54 A HA 0.788 5.109 4.320 0.000 0.000 0.297 54 A C -1.405 176.359 177.584 0.299 0.000 1.056 54 A CA -0.726 51.525 52.037 0.356 0.000 0.688 54 A CB 1.065 20.178 19.000 0.188 0.000 1.282 54 A HN 0.366 nan 8.150 nan 0.000 0.400 55 I N 1.331 122.052 120.570 0.251 0.000 2.466 55 I HA 0.424 4.594 4.170 0.000 0.000 0.289 55 I C -0.160 175.966 176.117 0.015 0.000 1.026 55 I CA -0.450 60.882 61.300 0.053 0.000 1.078 55 I CB 2.215 40.184 38.000 -0.051 0.000 1.249 55 I HN 0.688 nan 8.210 nan 0.000 0.429 56 K N 5.588 125.938 120.400 -0.083 0.000 2.206 56 K HA 0.714 5.034 4.320 0.000 0.000 0.264 56 K C -1.408 175.119 176.600 -0.122 0.000 0.967 56 K CA -0.540 55.689 56.287 -0.098 0.000 0.844 56 K CB 1.694 34.097 32.500 -0.162 0.000 1.099 56 K HN 0.399 nan 8.250 nan 0.000 0.441 57 V N 4.507 124.380 119.914 -0.068 0.000 2.417 57 V HA 0.484 4.604 4.120 0.000 0.000 0.291 57 V C -0.421 175.643 176.094 -0.050 0.000 1.024 57 V CA -0.857 61.405 62.300 -0.064 0.000 0.861 57 V CB 1.387 33.187 31.823 -0.039 0.000 0.985 57 V HN 0.756 nan 8.190 nan 0.000 0.436 58 R N 2.727 123.192 120.500 -0.058 0.000 2.513 58 R HA 0.713 5.053 4.340 0.000 0.000 0.301 58 R C -0.053 176.228 176.300 -0.031 0.000 0.968 58 R CA 0.422 56.500 56.100 -0.038 0.000 0.872 58 R CB 1.780 32.054 30.300 -0.045 0.000 1.177 58 R HN 1.202 nan 8.270 nan 0.000 0.444 59 G N 2.175 110.964 108.800 -0.018 0.000 2.440 59 G HA2 -0.163 3.797 3.960 0.000 0.000 0.684 59 G HA3 -0.163 3.797 3.960 0.000 0.000 0.684 59 G C -1.388 173.504 174.900 -0.012 0.000 1.309 59 G CA -0.877 44.213 45.100 -0.016 0.000 0.931 59 G HN 0.620 nan 8.290 nan 0.000 0.612 60 E N 0.080 120.274 120.200 -0.009 0.000 2.180 60 E HA 0.580 4.930 4.350 0.000 0.000 0.283 60 E C 0.274 176.869 176.600 -0.008 0.000 1.061 60 E CA 0.230 56.627 56.400 -0.006 0.000 0.861 60 E CB 0.559 30.256 29.700 -0.004 0.000 1.056 60 E HN 1.530 nan 8.360 nan 0.000 0.407 61 A N 4.157 126.973 122.820 -0.006 0.000 2.612 61 A HA 0.468 4.788 4.320 0.000 0.000 0.293 61 A C -1.950 175.633 177.584 -0.002 0.000 1.075 61 A CA -0.800 51.234 52.037 -0.006 0.000 0.680 61 A CB 1.083 20.076 19.000 -0.012 0.000 1.279 61 A HN 0.476 nan 8.150 nan 0.000 0.411 62 L N 1.383 122.606 121.223 -0.000 0.000 2.289 62 L HA 0.614 4.954 4.340 0.000 0.000 0.285 62 L C -0.343 176.530 176.870 0.005 0.000 1.049 62 L CA -0.179 54.664 54.840 0.004 0.000 0.804 62 L CB 0.725 42.787 42.059 0.005 0.000 1.195 62 L HN 0.555 nan 8.230 nan 0.000 0.428 63 I N 3.275 123.850 120.570 0.008 0.000 2.436 63 I HA 0.385 4.555 4.170 0.000 0.000 0.289 63 I C -0.346 175.777 176.117 0.011 0.000 1.010 63 I CA -0.576 60.730 61.300 0.009 0.000 1.098 63 I CB 1.696 39.701 38.000 0.009 0.000 1.266 63 I HN 0.513 nan 8.210 nan 0.000 0.434 64 Q N 4.765 124.572 119.800 0.011 0.000 2.316 64 Q HA 0.625 4.965 4.340 0.000 0.000 0.264 64 Q C -0.420 175.560 176.000 -0.034 0.000 0.987 64 Q CA -0.735 55.069 55.803 0.002 0.000 0.852 64 Q CB 2.768 31.517 28.738 0.018 0.000 1.287 64 Q HN 0.781 nan 8.270 nan 0.000 0.448 65 T N -2.517 111.993 114.554 -0.074 0.000 2.804 65 T HA 0.589 4.939 4.350 0.000 0.000 0.290 65 T C 0.754 175.320 174.700 -0.223 0.000 1.099 65 T CA -0.158 61.827 62.100 -0.191 0.000 1.011 65 T CB 1.003 69.739 68.868 -0.221 0.000 1.291 65 T HN 0.472 nan 8.240 nan 0.000 0.523 66 A N -0.249 122.325 122.820 -0.410 0.000 2.084 66 A HA 0.002 4.322 4.320 0.000 0.000 0.221 66 A C 1.387 178.906 177.584 -0.108 0.000 1.161 66 A CA 1.389 53.212 52.037 -0.357 0.000 0.653 66 A CB -1.160 17.497 19.000 -0.572 0.000 0.802 66 A HN 0.801 nan 8.150 nan 0.000 0.457 67 Y N -0.953 119.326 120.300 -0.034 0.000 2.485 67 Y HA 0.438 4.989 4.550 0.000 0.000 0.260 67 Y C 1.488 177.381 175.900 -0.012 0.000 1.173 67 Y CA -0.314 57.775 58.100 -0.019 0.000 1.252 67 Y CB -0.627 37.825 38.460 -0.013 0.000 1.123 67 Y HN 0.488 nan 8.280 nan 0.000 0.524 68 G N 0.175 109.033 108.800 0.097 0.000 2.306 68 G HA2 -0.081 3.879 3.960 0.000 0.000 0.262 68 G HA3 -0.081 3.879 3.960 0.000 0.000 0.262 68 G C -1.052 173.869 174.900 0.035 0.000 1.263 68 G CA -1.069 44.067 45.100 0.059 0.000 1.088 68 G HN 0.064 nan 8.290 nan 0.000 0.489 69 E N -0.802 119.417 120.200 0.032 0.000 2.221 69 E HA 0.714 5.064 4.350 0.000 0.000 0.268 69 E C -0.542 176.075 176.600 0.028 0.000 0.933 69 E CA -0.823 55.591 56.400 0.024 0.000 0.809 69 E CB 2.124 31.836 29.700 0.019 0.000 1.190 69 E HN 0.543 nan 8.360 nan 0.000 0.406 70 M N 2.239 121.853 119.600 0.023 0.000 2.371 70 M HA 0.272 4.752 4.480 0.000 0.000 0.287 70 M C -1.901 174.409 176.300 0.017 0.000 1.149 70 M CA -0.638 54.677 55.300 0.024 0.000 0.929 70 M CB 1.912 34.531 32.600 0.031 0.000 1.683 70 M HN 0.279 nan 8.290 nan 0.000 0.470 71 K N 2.463 122.872 120.400 0.014 0.000 2.235 71 K HA 0.750 5.071 4.320 0.000 0.000 0.266 71 K C -1.004 175.601 176.600 0.009 0.000 0.980 71 K CA -0.389 55.904 56.287 0.010 0.000 0.849 71 K CB 1.209 33.715 32.500 0.008 0.000 1.098 71 K HN 0.735 nan 8.250 nan 0.000 0.445 72 S N 3.263 118.966 115.700 0.005 0.000 2.585 72 S HA 0.406 4.876 4.470 0.000 0.000 0.277 72 S C -0.526 174.075 174.600 0.001 0.000 1.241 72 S CA -0.715 57.486 58.200 0.003 0.000 1.041 72 S CB 1.072 64.271 63.200 -0.001 0.000 0.987 72 S HN 0.631 nan 8.310 nan 0.000 0.512 73 E N 1.495 121.696 120.200 0.002 0.000 2.244 73 E HA 0.326 4.676 4.350 0.000 0.000 0.266 73 E C -0.262 176.338 176.600 0.000 0.000 0.914 73 E CA -0.897 55.504 56.400 0.002 0.000 0.794 73 E CB 1.808 31.510 29.700 0.004 0.000 1.210 73 E HN 0.843 nan 8.360 nan 0.000 0.414 74 K N 0.000 120.400 120.400 -0.000 0.000 2.780 74 K HA 0.000 4.320 4.320 0.000 0.000 0.191 74 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 74 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 74 K HN 0.000 nan 8.250 nan 0.000 0.543