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 1hz9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQRGKVKWFN NEKGYGFIEV EGGSDVFVHF TAIQGEGFKT LEEGQAVSFE DATA SEQUENCE IVQGNRGPQA ANVVKL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.141 176.300 -0.266 0.000 1.140 1 M CA 0.000 55.176 55.300 -0.206 0.000 0.988 1 M CB 0.000 32.523 32.600 -0.128 0.000 1.302 2 Q N 2.446 121.993 119.800 -0.421 0.000 2.782 2 Q HA 0.665 5.005 4.340 0.000 0.000 0.308 2 Q C -1.817 173.968 176.000 -0.358 0.000 0.883 2 Q CA -1.305 54.276 55.803 -0.370 0.000 0.755 2 Q CB 2.134 30.646 28.738 -0.377 0.000 1.454 2 Q HN 0.833 nan 8.270 nan 0.000 0.452 3 R N -0.816 119.603 120.500 -0.135 0.000 2.854 3 R HA 0.904 5.244 4.340 0.000 0.000 0.271 3 R C -0.509 175.911 176.300 0.200 0.000 0.996 3 R CA -0.354 55.770 56.100 0.041 0.000 0.961 3 R CB 2.203 32.523 30.300 0.033 0.000 1.182 3 R HN 0.858 nan 8.270 nan 0.000 0.479 4 G N 0.529 109.502 108.800 0.289 0.000 2.731 4 G HA2 0.465 4.425 3.960 0.000 0.000 0.309 4 G HA3 0.465 4.425 3.960 0.000 0.000 0.309 4 G C -1.551 173.423 174.900 0.124 0.000 1.273 4 G CA -0.559 44.684 45.100 0.238 0.000 0.798 4 G HN 0.282 nan 8.290 nan 0.000 0.509 5 K N -0.529 119.913 120.400 0.071 0.000 2.477 5 K HA 0.560 4.880 4.320 0.000 0.000 0.255 5 K C -0.987 175.614 176.600 0.002 0.000 0.952 5 K CA -0.788 55.520 56.287 0.036 0.000 0.826 5 K CB 3.067 35.594 32.500 0.044 0.000 1.331 5 K HN 0.264 nan 8.250 nan 0.000 0.437 6 V N 3.458 123.366 119.914 -0.010 0.000 2.479 6 V HA -0.007 4.113 4.120 0.000 0.000 0.281 6 V C 1.513 177.630 176.094 0.039 0.000 1.031 6 V CA 0.373 62.660 62.300 -0.021 0.000 1.038 6 V CB 0.860 32.664 31.823 -0.031 0.000 0.981 6 V HN 0.778 nan 8.190 nan 0.000 0.478 7 K N 5.326 125.747 120.400 0.034 0.000 2.021 7 K HA 0.025 4.345 4.320 0.000 0.000 0.205 7 K C 0.311 177.083 176.600 0.287 0.000 1.047 7 K CA 1.092 57.456 56.287 0.129 0.000 0.943 7 K CB 0.332 32.902 32.500 0.117 0.000 0.725 7 K HN 0.827 nan 8.250 nan 0.000 0.439 8 W N -1.864 119.524 121.300 0.147 0.000 3.066 8 W HA 0.458 5.118 4.660 0.000 0.000 0.330 8 W C -2.012 174.633 176.519 0.210 0.000 1.253 8 W CA -1.179 56.251 57.345 0.142 0.000 1.187 8 W CB 0.252 29.776 29.460 0.108 0.000 1.434 8 W HN -0.116 nan 8.180 nan 0.000 0.572 9 F N 3.180 123.327 119.950 0.329 0.000 2.605 9 F HA 0.289 4.816 4.527 0.000 0.000 0.320 9 F C -0.890 175.024 175.800 0.190 0.000 1.159 9 F CA -0.641 57.425 58.000 0.111 0.000 0.999 9 F CB 1.431 40.416 39.000 -0.024 0.000 1.258 9 F HN 0.362 nan 8.300 nan 0.000 0.464 10 N N 4.853 123.394 118.700 -0.265 0.000 2.415 10 N HA 0.054 4.794 4.740 0.000 0.000 0.246 10 N C 0.446 175.726 175.510 -0.384 0.000 1.078 10 N CA 0.313 53.221 53.050 -0.236 0.000 0.942 10 N CB 0.787 39.093 38.487 -0.301 0.000 1.140 10 N HN 0.914 nan 8.380 nan 0.000 0.501 11 N N 3.051 121.742 118.700 -0.016 0.000 2.166 11 N HA -0.204 4.536 4.740 0.000 0.000 0.186 11 N C 1.282 176.809 175.510 0.029 0.000 1.019 11 N CA 1.362 54.499 53.050 0.146 0.000 0.856 11 N CB 0.131 38.753 38.487 0.225 0.000 0.993 11 N HN 0.643 nan 8.380 nan 0.000 0.426 12 E N 0.542 120.728 120.200 -0.023 0.000 2.077 12 E HA -0.106 4.245 4.350 0.000 0.000 0.193 12 E C 1.364 177.935 176.600 -0.049 0.000 0.989 12 E CA 1.467 57.855 56.400 -0.020 0.000 0.800 12 E CB 0.025 29.712 29.700 -0.021 0.000 0.746 12 E HN 0.328 nan 8.360 nan 0.000 0.452 13 K N -1.499 118.829 120.400 -0.120 0.000 2.361 13 K HA 0.155 4.475 4.320 0.000 0.000 0.196 13 K C 0.925 177.497 176.600 -0.047 0.000 1.039 13 K CA 0.544 56.795 56.287 -0.059 0.000 1.001 13 K CB 0.423 32.865 32.500 -0.097 0.000 0.795 13 K HN 0.293 nan 8.250 nan 0.000 0.495 14 G N 1.636 110.276 108.800 -0.266 0.000 2.137 14 G HA2 -0.276 3.684 3.960 0.000 0.000 0.237 14 G HA3 -0.276 3.684 3.960 0.000 0.000 0.237 14 G C -0.310 174.394 174.900 -0.326 0.000 1.002 14 G CA 0.802 45.783 45.100 -0.198 0.000 0.702 14 G HN 0.418 nan 8.290 nan 0.000 0.515 15 Y N -2.498 117.333 120.300 -0.782 0.000 2.655 15 Y HA 0.842 5.392 4.550 0.000 0.000 0.336 15 Y C 0.426 175.774 175.900 -0.920 0.000 1.154 15 Y CA -0.894 56.779 58.100 -0.713 0.000 1.055 15 Y CB 1.029 39.322 38.460 -0.278 0.000 1.295 15 Y HN 1.014 nan 8.280 nan 0.000 0.465 16 G N 0.316 108.731 108.800 -0.641 0.000 2.500 16 G HA2 0.552 4.512 3.960 0.000 0.000 0.299 16 G HA3 0.552 4.512 3.960 0.000 0.000 0.299 16 G C -2.450 171.808 174.900 -1.071 0.000 1.242 16 G CA -0.998 43.553 45.100 -0.914 0.000 0.859 16 G HN 0.560 nan 8.290 nan 0.000 0.481 17 F N -0.387 119.044 119.950 -0.866 0.000 2.588 17 F HA 0.706 5.233 4.527 0.000 0.000 0.310 17 F C 0.006 175.576 175.800 -0.383 0.000 1.082 17 F CA -0.637 57.033 58.000 -0.549 0.000 0.929 17 F CB 2.422 41.125 39.000 -0.495 0.000 1.254 17 F HN 0.239 nan 8.300 nan 0.000 0.455 18 I N 1.920 122.399 120.570 -0.151 0.000 2.412 18 I HA 0.320 4.490 4.170 0.000 0.000 0.296 18 I C -0.575 175.509 176.117 -0.055 0.000 0.987 18 I CA -0.667 60.523 61.300 -0.184 0.000 1.180 18 I CB 1.729 39.450 38.000 -0.465 0.000 1.340 18 I HN 0.601 nan 8.210 nan 0.000 0.455 19 E N 5.887 126.086 120.200 -0.000 0.000 2.191 19 E HA 0.587 4.937 4.350 0.000 0.000 0.278 19 E C -1.399 175.248 176.600 0.078 0.000 0.972 19 E CA -0.789 55.642 56.400 0.051 0.000 0.804 19 E CB 2.164 31.903 29.700 0.064 0.000 1.110 19 E HN 0.231 nan 8.360 nan 0.000 0.394 20 V N 2.814 122.790 119.914 0.104 0.000 2.417 20 V HA 0.117 4.237 4.120 0.000 0.000 0.291 20 V C 0.001 176.152 176.094 0.096 0.000 1.024 20 V CA -0.864 61.519 62.300 0.139 0.000 0.861 20 V CB 1.373 33.309 31.823 0.188 0.000 0.985 20 V HN 0.752 nan 8.190 nan 0.000 0.436 21 E N 3.448 123.699 120.200 0.086 0.000 2.491 21 E HA 0.258 4.608 4.350 0.000 0.000 0.250 21 E C 1.228 177.860 176.600 0.054 0.000 1.061 21 E CA 0.930 57.367 56.400 0.061 0.000 0.942 21 E CB 0.224 29.954 29.700 0.050 0.000 0.957 21 E HN 1.109 nan 8.360 nan 0.000 0.480 22 G N 2.766 111.595 108.800 0.047 0.000 2.153 22 G HA2 -0.245 3.715 3.960 0.000 0.000 0.252 22 G HA3 -0.245 3.715 3.960 0.000 0.000 0.252 22 G C 0.345 175.273 174.900 0.047 0.000 0.994 22 G CA -0.067 45.058 45.100 0.041 0.000 0.698 22 G HN 0.835 nan 8.290 nan 0.000 0.521 23 G N -1.433 107.403 108.800 0.061 0.000 2.727 23 G HA2 0.709 4.670 3.960 0.000 0.000 0.289 23 G HA3 0.709 4.670 3.960 0.000 0.000 0.289 23 G C -0.263 174.682 174.900 0.075 0.000 1.418 23 G CA 0.385 45.526 45.100 0.068 0.000 0.818 23 G HN 0.812 nan 8.290 nan 0.000 0.486 24 S N 0.458 116.206 115.700 0.080 0.000 2.576 24 S HA 0.297 4.767 4.470 0.000 0.000 0.276 24 S C -0.101 174.562 174.600 0.105 0.000 1.339 24 S CA -0.465 57.784 58.200 0.081 0.000 1.039 24 S CB 0.779 64.027 63.200 0.080 0.000 0.902 24 S HN 0.497 nan 8.310 nan 0.000 0.516 25 D N 1.173 121.629 120.400 0.094 0.000 2.443 25 D HA 0.167 4.807 4.640 0.000 0.000 0.234 25 D C -0.374 176.057 176.300 0.218 0.000 1.172 25 D CA 0.307 54.388 54.000 0.136 0.000 0.878 25 D CB 0.413 41.262 40.800 0.081 0.000 1.204 25 D HN 0.120 nan 8.370 nan 0.000 0.453 26 V N 2.641 122.667 119.914 0.187 0.000 2.487 26 V HA 0.188 4.308 4.120 0.000 0.000 0.298 26 V C -0.131 175.954 176.094 -0.014 0.000 1.028 26 V CA -1.022 61.340 62.300 0.104 0.000 0.860 26 V CB 1.371 33.139 31.823 -0.091 0.000 0.991 26 V HN 0.385 nan 8.190 nan 0.000 0.427 27 F N 5.702 125.501 119.950 -0.251 0.000 2.529 27 F HA 0.495 5.022 4.527 0.000 0.000 0.365 27 F C -0.026 175.499 175.800 -0.458 0.000 1.102 27 F CA 0.282 57.809 58.000 -0.789 0.000 1.271 27 F CB 1.018 39.675 39.000 -0.571 0.000 1.120 27 F HN 0.342 nan 8.300 nan 0.000 0.579 28 V N 7.278 126.429 119.914 -1.272 0.000 2.577 28 V HA 0.319 4.439 4.120 0.000 0.000 0.303 28 V C -1.189 174.417 176.094 -0.814 0.000 1.042 28 V CA -0.458 61.386 62.300 -0.760 0.000 0.872 28 V CB 1.177 32.743 31.823 -0.429 0.000 0.998 28 V HN 0.928 nan 8.190 nan 0.000 0.423 29 H N 5.500 124.241 119.070 -0.548 0.000 2.502 29 H HA 0.282 4.838 4.556 0.000 0.000 0.338 29 H C 0.803 176.085 175.328 -0.076 0.000 1.155 29 H CA 0.117 56.011 56.048 -0.255 0.000 1.237 29 H CB 1.843 31.523 29.762 -0.138 0.000 1.534 29 H HN 0.790 nan 8.280 nan 0.000 0.523 30 F N 1.583 121.303 119.950 -0.383 0.000 2.250 30 F HA -0.158 4.369 4.527 0.000 0.000 0.301 30 F C 2.013 177.761 175.800 -0.087 0.000 1.077 30 F CA 1.214 59.114 58.000 -0.166 0.000 1.348 30 F CB -1.018 37.879 39.000 -0.173 0.000 1.040 30 F HN 0.442 nan 8.300 nan 0.000 0.509 31 T N -2.040 112.122 114.554 -0.653 0.000 3.051 31 T HA 0.157 4.507 4.350 0.000 0.000 0.269 31 T C 1.811 176.444 174.700 -0.112 0.000 1.127 31 T CA 0.667 62.556 62.100 -0.352 0.000 1.107 31 T CB -0.614 68.083 68.868 -0.286 0.000 0.898 31 T HN 0.436 nan 8.240 nan 0.000 0.517 32 A N 0.818 123.596 122.820 -0.070 0.000 2.178 32 A HA 0.450 4.771 4.320 0.000 0.000 0.211 32 A C 0.993 178.557 177.584 -0.034 0.000 1.157 32 A CA -0.286 51.727 52.037 -0.039 0.000 0.780 32 A CB -0.358 18.621 19.000 -0.035 0.000 0.828 32 A HN 0.615 nan 8.150 nan 0.000 0.476 33 I N 1.709 122.255 120.570 -0.040 0.000 2.471 33 I HA 0.064 4.234 4.170 0.000 0.000 0.286 33 I C 0.119 176.221 176.117 -0.026 0.000 1.079 33 I CA -0.417 60.856 61.300 -0.045 0.000 1.398 33 I CB 0.736 38.694 38.000 -0.071 0.000 1.403 33 I HN 0.304 nan 8.210 nan 0.000 0.530 34 Q N 4.192 123.980 119.800 -0.021 0.000 2.316 34 Q HA 0.596 4.937 4.340 0.000 0.000 0.215 34 Q C 0.492 176.484 176.000 -0.013 0.000 1.020 34 Q CA -0.101 55.695 55.803 -0.011 0.000 0.970 34 Q CB 1.271 30.006 28.738 -0.005 0.000 1.187 34 Q HN 0.921 nan 8.270 nan 0.000 0.546 35 G N 0.633 109.430 108.800 -0.006 0.000 2.710 35 G HA2 -0.156 3.805 3.960 0.000 0.000 0.668 35 G HA3 -0.156 3.805 3.960 0.000 0.000 0.668 35 G C -0.688 174.212 174.900 0.000 0.000 1.320 35 G CA -0.071 45.027 45.100 -0.003 0.000 0.860 35 G HN 0.751 nan 8.290 nan 0.000 0.538 36 E N -0.352 119.852 120.200 0.005 0.000 2.267 36 E HA 0.752 5.103 4.350 0.000 0.000 0.258 36 E C 0.784 177.396 176.600 0.020 0.000 1.074 36 E CA 0.582 56.989 56.400 0.012 0.000 0.915 36 E CB 1.243 30.952 29.700 0.015 0.000 1.186 36 E HN 2.638 nan 8.360 nan 0.000 0.439 37 G N -0.229 108.591 108.800 0.034 0.000 2.707 37 G HA2 -0.171 3.789 3.960 0.000 0.000 0.686 37 G HA3 -0.171 3.789 3.960 0.000 0.000 0.686 37 G C -0.885 174.063 174.900 0.079 0.000 1.315 37 G CA -0.571 44.570 45.100 0.068 0.000 0.832 37 G HN 0.692 nan 8.290 nan 0.000 0.573 38 F N 1.588 121.525 119.950 -0.022 0.000 2.602 38 F HA 0.373 4.900 4.527 0.000 0.000 0.385 38 F C 1.261 177.039 175.800 -0.037 0.000 1.063 38 F CA 0.059 58.040 58.000 -0.031 0.000 1.233 38 F CB 0.585 39.562 39.000 -0.039 0.000 1.067 38 F HN 0.273 nan 8.300 nan 0.000 0.564 39 K N 5.373 125.455 120.400 -0.529 0.000 2.315 39 K HA 0.211 4.531 4.320 0.000 0.000 0.291 39 K C 0.017 176.466 176.600 -0.252 0.000 1.074 39 K CA -0.019 56.101 56.287 -0.277 0.000 0.936 39 K CB 0.586 33.018 32.500 -0.113 0.000 1.049 39 K HN 0.762 nan 8.250 nan 0.000 0.471 40 T N 2.250 116.710 114.554 -0.157 0.000 2.749 40 T HA 0.651 5.002 4.350 0.000 0.000 0.310 40 T C -1.656 172.721 174.700 -0.538 0.000 1.496 40 T CA -0.692 61.249 62.100 -0.265 0.000 1.006 40 T CB 0.955 69.926 68.868 0.171 0.000 1.457 40 T HN 0.380 nan 8.240 nan 0.000 0.497 41 L N 1.743 122.392 121.223 -0.958 0.000 2.393 41 L HA 0.704 5.044 4.340 0.000 0.000 0.260 41 L C -0.795 175.904 176.870 -0.285 0.000 1.002 41 L CA -1.009 53.444 54.840 -0.645 0.000 0.818 41 L CB 2.346 43.926 42.059 -0.799 0.000 1.369 41 L HN 0.547 nan 8.230 nan 0.000 0.412 42 E N 1.450 121.576 120.200 -0.124 0.000 2.199 42 E HA 0.182 4.532 4.350 0.000 0.000 0.269 42 E C -0.995 175.621 176.600 0.028 0.000 0.899 42 E CA -0.640 55.757 56.400 -0.005 0.000 0.772 42 E CB 2.393 32.091 29.700 -0.004 0.000 1.155 42 E HN 0.509 nan 8.360 nan 0.000 0.408 43 E N 0.693 120.945 120.200 0.087 0.000 2.608 43 E HA 0.010 4.360 4.350 0.000 0.000 0.259 43 E C 0.712 177.349 176.600 0.062 0.000 0.951 43 E CA 1.200 57.661 56.400 0.102 0.000 0.945 43 E CB 0.072 29.855 29.700 0.138 0.000 0.916 43 E HN 0.750 nan 8.360 nan 0.000 0.477 44 G N 3.444 112.277 108.800 0.055 0.000 2.241 44 G HA2 -0.370 3.590 3.960 0.000 0.000 0.244 44 G HA3 -0.370 3.590 3.960 0.000 0.000 0.244 44 G C 0.288 175.201 174.900 0.023 0.000 0.998 44 G CA 0.340 45.463 45.100 0.040 0.000 0.621 44 G HN 0.679 nan 8.290 nan 0.000 0.519 45 Q N 1.412 121.217 119.800 0.008 0.000 2.274 45 Q HA 0.568 4.908 4.340 0.000 0.000 0.280 45 Q C 0.679 176.679 176.000 0.000 0.000 1.047 45 Q CA 0.604 56.403 55.803 -0.006 0.000 0.907 45 Q CB 0.529 29.247 28.738 -0.033 0.000 1.171 45 Q HN 1.172 nan 8.270 nan 0.000 0.381 46 A N 3.852 126.679 122.820 0.011 0.000 2.388 46 A HA 0.535 4.855 4.320 0.000 0.000 0.257 46 A C -0.548 177.053 177.584 0.029 0.000 1.095 46 A CA -0.079 51.974 52.037 0.027 0.000 0.791 46 A CB 0.413 19.430 19.000 0.028 0.000 1.029 46 A HN 0.875 nan 8.150 nan 0.000 0.489 47 V N -0.360 119.592 119.914 0.063 0.000 3.114 47 V HA 0.855 4.975 4.120 0.000 0.000 0.308 47 V C -0.192 176.005 176.094 0.172 0.000 1.168 47 V CA -0.304 62.049 62.300 0.088 0.000 1.015 47 V CB 1.369 33.232 31.823 0.065 0.000 1.050 47 V HN 1.155 nan 8.190 nan 0.000 0.433 48 S N 2.247 118.035 115.700 0.146 0.000 2.509 48 S HA 0.972 5.442 4.470 0.000 0.000 0.297 48 S C -0.869 173.859 174.600 0.213 0.000 1.118 48 S CA -0.383 57.883 58.200 0.111 0.000 1.074 48 S CB 1.063 64.275 63.200 0.020 0.000 1.038 48 S HN 1.757 nan 8.310 nan 0.000 0.498 49 F N 0.518 120.458 119.950 -0.017 0.000 2.779 49 F HA 0.729 5.257 4.527 0.000 0.000 0.316 49 F C -1.124 174.669 175.800 -0.011 0.000 1.164 49 F CA -1.086 56.903 58.000 -0.019 0.000 0.924 49 F CB 0.719 39.705 39.000 -0.024 0.000 1.348 49 F HN 0.483 nan 8.300 nan 0.000 0.467 50 E N 1.218 121.471 120.200 0.088 0.000 2.244 50 E HA 0.651 5.001 4.350 0.000 0.000 0.266 50 E C -1.274 175.458 176.600 0.220 0.000 0.914 50 E CA -1.026 55.384 56.400 0.017 0.000 0.794 50 E CB 3.159 32.864 29.700 0.009 0.000 1.210 50 E HN 0.544 nan 8.360 nan 0.000 0.414 51 I N 2.300 122.953 120.570 0.139 0.000 2.354 51 I HA 0.298 4.468 4.170 0.000 0.000 0.292 51 I C -0.159 176.013 176.117 0.091 0.000 0.989 51 I CA -0.891 60.513 61.300 0.173 0.000 1.188 51 I CB 1.233 39.340 38.000 0.178 0.000 1.342 51 I HN 0.252 nan 8.210 nan 0.000 0.457 52 V N 3.051 123.013 119.914 0.081 0.000 3.074 52 V HA 0.579 4.699 4.120 0.000 0.000 0.314 52 V C -0.842 175.276 176.094 0.039 0.000 1.117 52 V CA -0.777 61.550 62.300 0.046 0.000 1.014 52 V CB 2.077 33.919 31.823 0.031 0.000 1.057 52 V HN 0.644 nan 8.190 nan 0.000 0.438 53 Q N 1.403 121.215 119.800 0.020 0.000 2.333 53 Q HA 0.634 4.974 4.340 0.000 0.000 0.265 53 Q C 0.029 176.024 176.000 -0.007 0.000 0.989 53 Q CA 0.010 55.819 55.803 0.009 0.000 0.842 53 Q CB 2.076 30.818 28.738 0.007 0.000 1.262 53 Q HN 1.154 nan 8.270 nan 0.000 0.451 54 G N 1.308 110.096 108.800 -0.021 0.000 2.938 54 G HA2 0.158 4.118 3.960 0.000 0.000 0.258 54 G HA3 0.158 4.118 3.960 0.000 0.000 0.258 54 G C 0.593 175.463 174.900 -0.049 0.000 1.356 54 G CA -0.496 44.581 45.100 -0.038 0.000 1.052 54 G HN 0.738 nan 8.290 nan 0.000 0.550 55 N N -1.263 117.401 118.700 -0.060 0.000 2.364 55 N HA -0.100 4.640 4.740 0.000 0.000 0.183 55 N C 1.591 177.056 175.510 -0.076 0.000 1.022 55 N CA 0.765 53.779 53.050 -0.061 0.000 0.883 55 N CB 0.127 38.578 38.487 -0.060 0.000 0.965 55 N HN 0.190 nan 8.380 nan 0.000 0.438 56 R N 0.049 120.486 120.500 -0.105 0.000 2.317 56 R HA 0.281 4.621 4.340 0.000 0.000 0.208 56 R C 0.779 177.010 176.300 -0.116 0.000 0.914 56 R CA 0.672 56.689 56.100 -0.137 0.000 1.060 56 R CB 0.145 30.307 30.300 -0.230 0.000 1.015 56 R HN 0.417 nan 8.270 nan 0.000 0.498 57 G N 1.584 110.339 108.800 -0.076 0.000 2.483 57 G HA2 -0.167 3.793 3.960 0.000 0.000 0.521 57 G HA3 -0.167 3.793 3.960 0.000 0.000 0.521 57 G C -2.864 172.024 174.900 -0.019 0.000 1.278 57 G CA -1.115 43.961 45.100 -0.040 0.000 0.965 57 G HN -0.068 nan 8.290 nan 0.000 0.504 58 P HA 0.313 nan 4.420 nan 0.000 0.268 58 P C -0.342 177.006 177.300 0.080 0.000 1.205 58 P CA 0.529 63.661 63.100 0.053 0.000 0.771 58 P CB 0.929 32.675 31.700 0.076 0.000 0.858 59 Q N 0.947 120.805 119.800 0.096 0.000 2.534 59 Q HA 0.737 5.077 4.340 0.000 0.000 0.290 59 Q C -1.486 174.571 176.000 0.094 0.000 0.991 59 Q CA -1.347 54.537 55.803 0.136 0.000 0.783 59 Q CB 1.300 30.149 28.738 0.186 0.000 1.470 59 Q HN 0.379 nan 8.270 nan 0.000 0.406 60 A N 0.606 123.444 122.820 0.031 0.000 2.351 60 A HA 0.813 5.133 4.320 0.000 0.000 0.257 60 A C -0.488 177.129 177.584 0.054 0.000 1.087 60 A CA 0.328 52.387 52.037 0.036 0.000 0.798 60 A CB 0.594 19.504 19.000 -0.151 0.000 1.033 60 A HN 0.948 nan 8.150 nan 0.000 0.488 61 A N 0.880 123.764 122.820 0.106 0.000 2.556 61 A HA 0.669 4.989 4.320 0.000 0.000 0.294 61 A C 0.241 177.872 177.584 0.078 0.000 1.091 61 A CA -0.071 52.004 52.037 0.063 0.000 0.704 61 A CB 0.475 19.504 19.000 0.048 0.000 1.300 61 A HN 1.564 nan 8.150 nan 0.000 0.406 62 N N -0.174 118.550 118.700 0.041 0.000 2.725 62 N HA -0.142 4.599 4.740 0.000 0.000 0.251 62 N C -0.599 174.948 175.510 0.061 0.000 1.031 62 N CA 0.289 53.361 53.050 0.037 0.000 0.720 62 N CB -0.671 37.834 38.487 0.029 0.000 0.930 62 N HN 0.532 nan 8.380 nan 0.000 0.543 63 V N 2.012 121.956 119.914 0.050 0.000 2.415 63 V HA 0.173 4.294 4.120 0.000 0.000 0.267 63 V C 0.641 176.747 176.094 0.020 0.000 1.042 63 V CA -0.049 62.282 62.300 0.053 0.000 1.000 63 V CB 1.258 33.071 31.823 -0.016 0.000 1.015 63 V HN 0.081 nan 8.190 nan 0.000 0.478 64 V N 6.271 126.208 119.914 0.038 0.000 2.384 64 V HA 0.330 4.450 4.120 0.000 0.000 0.287 64 V C 0.295 176.395 176.094 0.010 0.000 1.020 64 V CA -1.071 61.238 62.300 0.015 0.000 0.850 64 V CB 1.685 33.517 31.823 0.016 0.000 0.987 64 V HN 0.791 nan 8.190 nan 0.000 0.436 65 K N 5.432 125.826 120.400 -0.011 0.000 2.349 65 K HA 0.444 4.764 4.320 0.000 0.000 0.288 65 K C -0.382 176.216 176.600 -0.004 0.000 1.058 65 K CA -0.153 56.125 56.287 -0.016 0.000 0.953 65 K CB 0.714 33.194 32.500 -0.033 0.000 0.997 65 K HN 0.483 nan 8.250 nan 0.000 0.477 66 L N 0.000 121.225 121.223 0.003 0.000 2.949 66 L HA 0.000 4.340 4.340 0.000 0.000 0.249 66 L CA 0.000 54.843 54.840 0.006 0.000 0.813 66 L CB 0.000 42.067 42.059 0.013 0.000 0.961 66 L HN 0.000 nan 8.230 nan 0.000 0.502