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 1isu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTNAAMRKAF NYQDTAKNGK KCSGCAQFVP GASPTAAGGC KVIPGDNQIA DATA SEQUENCE PGGYCDAFIV KK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.885 174.900 -0.025 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 2 T N -1.570 112.968 114.554 -0.028 0.000 2.950 2 T HA 0.665 5.015 4.350 -0.001 0.000 0.288 2 T C -0.542 174.135 174.700 -0.038 0.000 1.035 2 T CA -0.908 61.164 62.100 -0.047 0.000 1.028 2 T CB 2.216 71.054 68.868 -0.050 0.000 1.109 2 T HN 0.622 nan 8.240 nan 0.000 0.514 3 N N 0.175 118.846 118.700 -0.048 0.000 2.706 3 N HA 0.429 5.168 4.740 -0.001 0.000 0.240 3 N C 0.889 176.386 175.510 -0.023 0.000 1.039 3 N CA -0.412 52.623 53.050 -0.026 0.000 0.888 3 N CB 0.998 39.477 38.487 -0.014 0.000 1.128 3 N HN 0.792 nan 8.380 nan 0.000 0.512 4 A N 3.002 125.814 122.820 -0.013 0.000 1.972 4 A HA -0.018 4.301 4.320 -0.001 0.000 0.219 4 A C 2.049 179.636 177.584 0.005 0.000 1.169 4 A CA 1.759 53.795 52.037 -0.002 0.000 0.635 4 A CB -0.498 18.504 19.000 0.003 0.000 0.810 4 A HN 0.654 nan 8.150 nan 0.000 0.446 5 A N -0.673 122.147 122.820 0.001 0.000 1.873 5 A HA -0.102 4.218 4.320 -0.001 0.000 0.215 5 A C 2.167 179.748 177.584 -0.006 0.000 1.186 5 A CA 1.917 53.950 52.037 -0.006 0.000 0.616 5 A CB -0.454 18.541 19.000 -0.008 0.000 0.823 5 A HN 0.418 nan 8.150 nan 0.000 0.442 6 M N -0.659 118.955 119.600 0.022 0.000 2.175 6 M HA -0.051 4.428 4.480 -0.001 0.000 0.264 6 M C 2.161 178.539 176.300 0.130 0.000 1.063 6 M CA 1.245 56.593 55.300 0.080 0.000 1.119 6 M CB -1.168 31.514 32.600 0.137 0.000 1.377 6 M HN 0.407 nan 8.290 nan 0.000 0.415 7 R N 0.197 120.744 120.500 0.079 0.000 2.081 7 R HA -0.160 4.180 4.340 -0.001 0.000 0.235 7 R C 2.306 178.692 176.300 0.142 0.000 1.131 7 R CA 1.470 57.642 56.100 0.120 0.000 0.960 7 R CB -0.317 30.007 30.300 0.040 0.000 0.856 7 R HN 0.339 nan 8.270 nan 0.000 0.436 8 K N 0.617 121.055 120.400 0.064 0.000 2.057 8 K HA -0.106 4.214 4.320 -0.001 0.000 0.207 8 K C 2.071 178.652 176.600 -0.031 0.000 1.049 8 K CA 1.338 57.643 56.287 0.031 0.000 0.931 8 K CB -0.102 32.401 32.500 0.005 0.000 0.714 8 K HN 0.153 nan 8.250 nan 0.000 0.440 9 A N 0.297 123.041 122.820 -0.125 0.000 1.908 9 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 9 A C 1.434 178.726 177.584 -0.487 0.000 1.181 9 A CA 1.384 53.200 52.037 -0.369 0.000 0.627 9 A CB -0.530 18.114 19.000 -0.592 0.000 0.818 9 A HN 0.383 nan 8.150 nan 0.000 0.445 10 F N -0.321 119.656 119.950 0.044 0.000 2.641 10 F HA 0.247 4.773 4.527 -0.001 0.000 0.302 10 F C 0.514 176.348 175.800 0.056 0.000 1.098 10 F CA -0.598 57.427 58.000 0.042 0.000 1.318 10 F CB -0.229 38.791 39.000 0.033 0.000 1.035 10 F HN 0.187 nan 8.300 nan 0.000 0.551 11 N N 0.531 119.332 118.700 0.169 0.000 2.725 11 N HA -0.318 4.422 4.740 -0.001 0.000 0.251 11 N C -0.220 175.399 175.510 0.181 0.000 1.031 11 N CA 0.442 53.583 53.050 0.152 0.000 0.720 11 N CB -1.789 36.772 38.487 0.123 0.000 0.930 11 N HN 0.490 nan 8.380 nan 0.000 0.543 12 Y N 1.693 122.055 120.300 0.102 0.000 2.597 12 Y HA 0.036 4.586 4.550 -0.000 0.000 0.336 12 Y C 0.974 176.929 175.900 0.092 0.000 1.216 12 Y CA 0.371 58.523 58.100 0.086 0.000 1.463 12 Y CB 0.604 39.114 38.460 0.084 0.000 1.303 12 Y HN 0.288 nan 8.280 nan 0.000 0.576 13 Q N 3.101 122.487 119.800 -0.690 0.000 2.421 13 Q HA 0.279 4.618 4.340 -0.001 0.000 0.280 13 Q C -0.899 174.698 176.000 -0.672 0.000 1.085 13 Q CA -0.734 54.816 55.803 -0.421 0.000 0.807 13 Q CB 1.785 30.441 28.738 -0.137 0.000 1.405 13 Q HN 0.700 nan 8.270 nan 0.000 0.419 14 D N 0.231 120.467 120.400 -0.273 0.000 2.328 14 D HA 0.001 4.640 4.640 -0.001 0.000 0.226 14 D C 0.042 176.279 176.300 -0.105 0.000 1.066 14 D CA 0.425 54.343 54.000 -0.137 0.000 0.861 14 D CB 0.133 40.949 40.800 0.027 0.000 0.912 14 D HN 0.610 nan 8.370 nan 0.000 0.521 15 T N -3.639 110.837 114.554 -0.130 0.000 2.907 15 T HA 0.755 5.105 4.350 -0.001 0.000 0.290 15 T C -0.045 174.579 174.700 -0.125 0.000 1.066 15 T CA -0.811 61.226 62.100 -0.104 0.000 1.012 15 T CB 1.821 70.634 68.868 -0.091 0.000 1.184 15 T HN 0.137 nan 8.240 nan 0.000 0.522 16 A N 0.802 123.539 122.820 -0.139 0.000 2.287 16 A HA 0.642 4.962 4.320 -0.001 0.000 0.273 16 A C 0.104 177.488 177.584 -0.333 0.000 1.091 16 A CA -0.713 51.204 52.037 -0.201 0.000 0.817 16 A CB 0.313 19.206 19.000 -0.179 0.000 1.069 16 A HN 0.926 nan 8.150 nan 0.000 0.492 17 K N 1.363 121.409 120.400 -0.590 0.000 2.507 17 K HA 0.252 4.572 4.320 -0.001 0.000 0.253 17 K C -0.603 175.675 176.600 -0.536 0.000 0.969 17 K CA -0.505 55.349 56.287 -0.721 0.000 0.908 17 K CB 0.133 31.791 32.500 -1.402 0.000 1.127 17 K HN 0.699 nan 8.250 nan 0.000 0.437 18 N N 3.239 121.742 118.700 -0.327 0.000 2.721 18 N HA -0.215 4.525 4.740 -0.001 0.000 0.249 18 N C 0.521 175.901 175.510 -0.216 0.000 1.072 18 N CA 1.537 54.448 53.050 -0.231 0.000 0.710 18 N CB -1.291 37.076 38.487 -0.199 0.000 0.993 18 N HN 1.095 nan 8.380 nan 0.000 0.547 19 G N -1.441 107.227 108.800 -0.220 0.000 2.176 19 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.253 19 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.253 19 G C -0.012 174.755 174.900 -0.222 0.000 0.979 19 G CA 0.722 45.718 45.100 -0.174 0.000 0.641 19 G HN 0.521 nan 8.290 nan 0.000 0.530 20 K N 1.157 121.324 120.400 -0.388 0.000 2.258 20 K HA 0.533 4.853 4.320 -0.001 0.000 0.284 20 K C 0.392 176.736 176.600 -0.427 0.000 1.051 20 K CA -0.025 55.866 56.287 -0.659 0.000 0.923 20 K CB 0.886 32.652 32.500 -1.223 0.000 1.046 20 K HN 0.593 nan 8.250 nan 0.000 0.474 21 K N 0.595 120.874 120.400 -0.201 0.000 2.536 21 K HA 0.298 4.617 4.320 -0.001 0.000 0.269 21 K C 0.179 176.819 176.600 0.066 0.000 0.965 21 K CA -0.959 55.304 56.287 -0.040 0.000 0.860 21 K CB 0.862 33.313 32.500 -0.080 0.000 1.423 21 K HN 0.429 nan 8.250 nan 0.000 0.438 22 C N 0.789 120.047 119.300 -0.070 0.000 2.391 22 C HA -0.205 4.254 4.460 -0.001 0.000 0.276 22 C C 2.813 177.445 174.990 -0.597 0.000 1.217 22 C CA 1.857 60.698 59.018 -0.295 0.000 1.766 22 C CB -1.336 26.099 27.740 -0.508 0.000 2.046 22 C HN 0.985 nan 8.230 nan 0.000 0.475 23 S N 0.677 116.027 115.700 -0.585 0.000 2.469 23 S HA -0.017 4.453 4.470 -0.001 0.000 0.238 23 S C 1.560 176.138 174.600 -0.038 0.000 0.998 23 S CA 1.498 59.481 58.200 -0.362 0.000 0.957 23 S CB -0.525 62.578 63.200 -0.162 0.000 0.764 23 S HN 0.695 nan 8.310 nan 0.000 0.514 24 G N -0.225 108.600 108.800 0.042 0.000 3.393 24 G HA2 0.290 4.249 3.960 -0.001 0.000 0.255 24 G HA3 0.290 4.249 3.960 -0.001 0.000 0.255 24 G C 0.029 175.007 174.900 0.129 0.000 1.097 24 G CA -0.094 45.086 45.100 0.134 0.000 0.780 24 G HN 0.559 nan 8.290 nan 0.000 0.540 25 C N 0.834 120.178 119.300 0.074 0.000 2.350 25 C HA 0.697 5.157 4.460 -0.001 0.000 0.348 25 C C 1.970 176.919 174.990 -0.069 0.000 1.260 25 C CA 0.019 58.950 59.018 -0.144 0.000 1.966 25 C CB 0.943 28.671 27.740 -0.020 0.000 2.380 25 C HN 0.424 nan 8.230 nan 0.000 0.535 26 A N 3.085 125.807 122.820 -0.163 0.000 2.121 26 A HA -0.076 4.243 4.320 -0.001 0.000 0.218 26 A C 1.973 179.538 177.584 -0.032 0.000 1.154 26 A CA 1.293 53.282 52.037 -0.079 0.000 0.679 26 A CB -0.236 18.697 19.000 -0.113 0.000 0.795 26 A HN 0.932 nan 8.150 nan 0.000 0.458 27 Q N -1.612 118.169 119.800 -0.032 0.000 2.424 27 Q HA 0.129 4.469 4.340 -0.001 0.000 0.204 27 Q C -0.104 175.946 176.000 0.083 0.000 0.933 27 Q CA -0.109 55.690 55.803 -0.008 0.000 0.929 27 Q CB -0.113 28.591 28.738 -0.056 0.000 1.037 27 Q HN 0.607 nan 8.270 nan 0.000 0.511 28 F N 1.239 121.165 119.950 -0.040 0.000 2.471 28 F HA 0.094 4.621 4.527 -0.000 0.000 0.353 28 F C -0.012 175.781 175.800 -0.011 0.000 1.113 28 F CA -0.731 57.264 58.000 -0.009 0.000 1.262 28 F CB 0.716 39.729 39.000 0.021 0.000 1.146 28 F HN -0.355 nan 8.300 nan 0.000 0.578 29 V N 7.722 127.272 119.914 -0.607 0.000 2.304 29 V HA 0.283 4.403 4.120 -0.001 0.000 0.278 29 V C -2.166 173.367 176.094 -0.935 0.000 1.018 29 V CA -1.849 60.138 62.300 -0.522 0.000 0.814 29 V CB 0.894 32.538 31.823 -0.298 0.000 1.021 29 V HN 0.625 nan 8.190 nan 0.000 0.440 30 P HA 0.180 nan 4.420 nan 0.000 0.268 30 P C 0.558 177.685 177.300 -0.287 0.000 1.208 30 P CA 0.436 63.219 63.100 -0.527 0.000 0.777 30 P CB 0.743 32.392 31.700 -0.084 0.000 0.875 31 G N 0.565 109.282 108.800 -0.137 0.000 2.535 31 G HA2 0.349 4.309 3.960 -0.001 0.000 0.282 31 G HA3 0.349 4.309 3.960 -0.001 0.000 0.282 31 G C 1.163 176.054 174.900 -0.016 0.000 1.350 31 G CA 0.005 45.072 45.100 -0.055 0.000 1.039 31 G HN 0.453 nan 8.290 nan 0.000 0.509 32 A N -0.756 122.063 122.820 -0.003 0.000 1.948 32 A HA 0.151 4.471 4.320 -0.001 0.000 0.220 32 A C 1.752 179.348 177.584 0.019 0.000 1.177 32 A CA 2.240 54.280 52.037 0.004 0.000 0.636 32 A CB -0.721 18.282 19.000 0.005 0.000 0.815 32 A HN 1.561 nan 8.150 nan 0.000 0.449 33 S N -2.964 112.757 115.700 0.035 0.000 2.634 33 S HA 0.602 5.071 4.470 -0.001 0.000 0.296 33 S C -2.436 172.207 174.600 0.073 0.000 1.104 33 S CA -1.121 57.106 58.200 0.045 0.000 0.920 33 S CB 1.534 64.758 63.200 0.039 0.000 1.111 33 S HN -0.041 nan 8.310 nan 0.000 0.493 34 P HA 0.027 nan 4.420 nan 0.000 0.225 34 P C 1.140 178.502 177.300 0.103 0.000 1.148 34 P CA 1.216 64.376 63.100 0.099 0.000 0.779 34 P CB -0.219 31.525 31.700 0.074 0.000 0.780 35 T N -5.011 109.591 114.554 0.081 0.000 3.069 35 T HA 0.479 4.828 4.350 -0.001 0.000 0.252 35 T C 0.832 175.584 174.700 0.087 0.000 1.053 35 T CA -0.256 61.888 62.100 0.074 0.000 0.964 35 T CB -0.243 68.655 68.868 0.049 0.000 1.005 35 T HN -0.014 nan 8.240 nan 0.000 0.532 36 A N 1.398 124.276 122.820 0.096 0.000 2.304 36 A HA 0.816 5.136 4.320 -0.001 0.000 0.271 36 A C 0.767 178.432 177.584 0.134 0.000 1.091 36 A CA -0.384 51.707 52.037 0.090 0.000 0.812 36 A CB -0.064 18.973 19.000 0.062 0.000 1.056 36 A HN 0.755 nan 8.150 nan 0.000 0.489 37 A N 0.408 123.296 122.820 0.112 0.000 2.445 37 A HA 0.548 4.867 4.320 -0.001 0.000 0.242 37 A C 0.806 178.454 177.584 0.107 0.000 1.075 37 A CA 0.528 52.650 52.037 0.142 0.000 0.777 37 A CB -0.213 18.842 19.000 0.092 0.000 1.013 37 A HN 1.750 nan 8.150 nan 0.000 0.493 38 G N -0.157 108.724 108.800 0.135 0.000 3.262 38 G HA2 0.692 4.652 3.960 -0.001 0.000 0.229 38 G HA3 0.692 4.652 3.960 -0.001 0.000 0.229 38 G C 0.007 174.845 174.900 -0.104 0.000 1.280 38 G CA -0.169 44.851 45.100 -0.133 0.000 0.951 38 G HN 1.316 nan 8.290 nan 0.000 0.589 39 G N -2.287 106.358 108.800 -0.259 0.000 2.788 39 G HA2 0.527 4.486 3.960 -0.001 0.000 0.293 39 G HA3 0.527 4.486 3.960 -0.001 0.000 0.293 39 G C -1.471 173.375 174.900 -0.090 0.000 1.305 39 G CA -0.326 44.695 45.100 -0.132 0.000 1.005 39 G HN 1.297 nan 8.290 nan 0.000 0.496 40 C N -0.197 119.086 119.300 -0.028 0.000 2.891 40 C HA 0.552 5.012 4.460 -0.001 0.000 0.342 40 C C 1.211 176.186 174.990 -0.025 0.000 1.126 40 C CA -0.753 58.276 59.018 0.018 0.000 1.322 40 C CB 1.121 28.909 27.740 0.078 0.000 1.763 40 C HN 0.829 nan 8.230 nan 0.000 0.491 41 K N 2.716 123.094 120.400 -0.036 0.000 2.209 41 K HA -0.057 4.263 4.320 -0.001 0.000 0.204 41 K C 1.414 177.979 176.600 -0.059 0.000 1.048 41 K CA 1.265 57.523 56.287 -0.048 0.000 0.940 41 K CB 0.081 32.551 32.500 -0.051 0.000 0.729 41 K HN 0.659 nan 8.250 nan 0.000 0.451 42 V N 1.271 121.126 119.914 -0.099 0.000 3.406 42 V HA 0.027 4.147 4.120 -0.001 0.000 0.263 42 V C 1.029 177.090 176.094 -0.055 0.000 1.172 42 V CA 0.777 62.979 62.300 -0.164 0.000 1.140 42 V CB -0.123 31.454 31.823 -0.410 0.000 0.784 42 V HN 0.183 nan 8.190 nan 0.000 0.467 43 I N 2.389 122.950 120.570 -0.015 0.000 2.833 43 I HA 0.285 4.455 4.170 -0.001 0.000 0.286 43 I C -2.532 173.589 176.117 0.007 0.000 1.287 43 I CA -1.647 59.673 61.300 0.034 0.000 1.046 43 I CB 1.366 39.374 38.000 0.014 0.000 1.612 43 I HN 0.110 nan 8.210 nan 0.000 0.585 44 P HA 0.091 nan 4.420 nan 0.000 0.269 44 P C 0.943 178.240 177.300 -0.006 0.000 1.209 44 P CA 0.653 63.753 63.100 0.000 0.000 0.776 44 P CB 0.775 32.480 31.700 0.008 0.000 0.876 45 G N 0.566 109.357 108.800 -0.015 0.000 2.160 45 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.251 45 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.251 45 G C -0.289 174.596 174.900 -0.025 0.000 1.008 45 G CA 0.096 45.186 45.100 -0.017 0.000 0.724 45 G HN 0.723 nan 8.290 nan 0.000 0.514 46 D N 0.065 120.445 120.400 -0.034 0.000 2.593 46 D HA 0.396 5.036 4.640 -0.001 0.000 0.251 46 D C 0.555 176.829 176.300 -0.044 0.000 1.140 46 D CA -0.511 53.461 54.000 -0.048 0.000 0.855 46 D CB 0.721 41.475 40.800 -0.075 0.000 1.267 46 D HN 0.163 nan 8.370 nan 0.000 0.532 47 N N 1.967 120.646 118.700 -0.036 0.000 2.338 47 N HA 0.042 4.781 4.740 -0.001 0.000 0.251 47 N C -0.055 175.449 175.510 -0.010 0.000 1.199 47 N CA -0.113 52.919 53.050 -0.029 0.000 0.879 47 N CB 0.495 38.965 38.487 -0.028 0.000 1.159 47 N HN 0.328 nan 8.380 nan 0.000 0.514 48 Q N 0.266 120.058 119.800 -0.015 0.000 2.141 48 Q HA 0.307 4.646 4.340 -0.001 0.000 0.248 48 Q C -0.515 175.505 176.000 0.033 0.000 0.834 48 Q CA -0.429 55.381 55.803 0.011 0.000 1.096 48 Q CB 0.912 29.647 28.738 -0.004 0.000 1.189 48 Q HN 0.279 nan 8.270 nan 0.000 0.471 49 I N 1.840 122.449 120.570 0.065 0.000 2.517 49 I HA 0.113 4.283 4.170 -0.001 0.000 0.285 49 I C 0.684 176.991 176.117 0.315 0.000 1.106 49 I CA 0.021 61.421 61.300 0.167 0.000 1.402 49 I CB 0.175 38.326 38.000 0.252 0.000 1.399 49 I HN 0.104 nan 8.210 nan 0.000 0.535 50 A N 10.114 133.132 122.820 0.329 0.000 2.409 50 A HA 0.427 4.747 4.320 -0.001 0.000 0.262 50 A C -1.198 176.446 177.584 0.100 0.000 1.113 50 A CA -1.086 51.086 52.037 0.225 0.000 0.790 50 A CB -0.025 19.090 19.000 0.192 0.000 1.046 50 A HN 0.572 nan 8.150 nan 0.000 0.496 51 P HA -0.101 nan 4.420 nan 0.000 0.219 51 P C 1.176 178.364 177.300 -0.187 0.000 1.146 51 P CA 1.849 64.822 63.100 -0.212 0.000 0.808 51 P CB 0.130 31.825 31.700 -0.008 0.000 0.779 52 G N -0.939 107.820 108.800 -0.068 0.000 3.189 52 G HA2 0.270 4.229 3.960 -0.001 0.000 0.225 52 G HA3 0.270 4.229 3.960 -0.001 0.000 0.225 52 G C 0.812 175.671 174.900 -0.068 0.000 1.159 52 G CA 0.190 45.252 45.100 -0.063 0.000 0.763 52 G HN 0.402 nan 8.290 nan 0.000 0.549 53 G N -0.765 107.998 108.800 -0.061 0.000 2.535 53 G HA2 0.491 4.451 3.960 -0.001 0.000 0.282 53 G HA3 0.491 4.451 3.960 -0.001 0.000 0.282 53 G C -1.167 173.690 174.900 -0.072 0.000 1.350 53 G CA -0.713 44.309 45.100 -0.131 0.000 1.039 53 G HN 0.279 nan 8.290 nan 0.000 0.509 54 Y N -1.775 118.324 120.300 -0.336 0.000 2.641 54 Y HA 0.444 4.994 4.550 -0.000 0.000 0.333 54 Y C -0.540 175.272 175.900 -0.146 0.000 1.174 54 Y CA -1.349 56.636 58.100 -0.192 0.000 1.057 54 Y CB 1.134 39.456 38.460 -0.229 0.000 1.322 54 Y HN 1.070 nan 8.280 nan 0.000 0.457 55 C N 2.397 121.160 119.300 -0.895 0.000 3.241 55 C HA 0.490 4.949 4.460 -0.001 0.000 0.312 55 C C 0.421 174.945 174.990 -0.775 0.000 1.350 55 C CA -0.473 58.238 59.018 -0.513 0.000 1.415 55 C CB 1.568 29.321 27.740 0.022 0.000 1.770 55 C HN 0.928 nan 8.230 nan 0.000 0.466 56 D N 1.136 121.415 120.400 -0.202 0.000 2.265 56 D HA -0.030 4.610 4.640 -0.001 0.000 0.208 56 D C 1.933 178.220 176.300 -0.021 0.000 0.977 56 D CA 1.885 55.872 54.000 -0.021 0.000 0.871 56 D CB -0.183 40.722 40.800 0.175 0.000 0.925 56 D HN 0.852 nan 8.370 nan 0.000 0.485 57 A N 0.305 123.050 122.820 -0.125 0.000 2.259 57 A HA 0.032 4.351 4.320 -0.001 0.000 0.208 57 A C 0.624 178.136 177.584 -0.120 0.000 1.201 57 A CA -0.504 51.422 52.037 -0.185 0.000 0.824 57 A CB -0.895 17.802 19.000 -0.504 0.000 0.838 57 A HN 0.145 nan 8.150 nan 0.000 0.485 58 F N 0.456 120.258 119.950 -0.248 0.000 2.635 58 F HA 0.278 4.805 4.527 -0.000 0.000 0.379 58 F C -0.100 175.670 175.800 -0.049 0.000 1.094 58 F CA 0.450 58.359 58.000 -0.153 0.000 1.300 58 F CB 0.237 39.164 39.000 -0.122 0.000 1.035 58 F HN 0.187 nan 8.300 nan 0.000 0.581 59 I N 7.805 127.794 120.570 -0.969 0.000 2.586 59 I HA 0.304 4.473 4.170 -0.001 0.000 0.288 59 I C -1.387 174.181 176.117 -0.914 0.000 1.147 59 I CA -0.939 59.940 61.300 -0.701 0.000 1.047 59 I CB 1.571 39.385 38.000 -0.309 0.000 1.244 59 I HN 0.515 nan 8.210 nan 0.000 0.429 60 V N 8.058 127.562 119.914 -0.683 0.000 2.599 60 V HA 0.083 4.202 4.120 -0.001 0.000 0.300 60 V C 0.124 176.088 176.094 -0.217 0.000 1.034 60 V CA 0.123 62.186 62.300 -0.395 0.000 1.115 60 V CB 0.660 32.446 31.823 -0.063 0.000 0.934 60 V HN 0.813 nan 8.190 nan 0.000 0.485 61 K N 6.282 126.601 120.400 -0.135 0.000 2.322 61 K HA 0.434 4.753 4.320 -0.001 0.000 0.283 61 K C -0.465 176.117 176.600 -0.030 0.000 1.042 61 K CA -0.431 55.816 56.287 -0.067 0.000 0.958 61 K CB 1.069 33.556 32.500 -0.022 0.000 0.984 61 K HN 0.581 nan 8.250 nan 0.000 0.473 62 K N 0.000 120.384 120.400 -0.026 0.000 0.000 62 K HA 0.000 4.320 4.320 -0.001 0.000 0.000 62 K CA 0.000 56.280 56.287 -0.011 0.000 0.000 62 K CB 0.000 32.493 32.500 -0.012 0.000 0.000 62 K HN 0.000 nan 8.250 nan 0.000 0.000