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 1zyv_1_A DATA FIRST_RESID 1 DATA SEQUENCE NSVRDAYIAD SHNcVYEcAR NEYcNDLcTK NGAKSGYcQW VGKYGNGcWc DATA SEQUENCE IELPDNVPIK GPGKcH 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.502 175.510 -0.014 0.000 1.280 1 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 1 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 2 S N -0.208 115.483 115.700 -0.014 0.000 2.383 2 S HA -0.044 4.430 4.470 0.006 0.000 0.229 2 S C 0.972 175.556 174.600 -0.027 0.000 1.030 2 S CA 1.511 59.699 58.200 -0.019 0.000 1.002 2 S CB -0.204 62.986 63.200 -0.016 0.000 0.829 2 S HN 0.551 nan 8.310 nan 0.000 0.467 3 V N -0.057 119.840 119.914 -0.028 0.000 3.078 3 V HA 0.904 5.027 4.120 0.006 0.000 0.311 3 V C -1.015 175.053 176.094 -0.044 0.000 1.138 3 V CA -1.326 60.949 62.300 -0.042 0.000 1.007 3 V CB 2.338 34.138 31.823 -0.039 0.000 1.045 3 V HN 0.371 nan 8.190 nan 0.000 0.432 4 R N 0.496 120.953 120.500 -0.072 0.000 2.692 4 R HA 0.554 4.897 4.340 0.006 0.000 0.269 4 R C -2.081 174.125 176.300 -0.157 0.000 1.030 4 R CA -0.486 55.565 56.100 -0.080 0.000 0.882 4 R CB 1.439 31.697 30.300 -0.070 0.000 1.250 4 R HN 0.686 nan 8.270 nan 0.000 0.465 5 D N 0.595 120.903 120.400 -0.153 0.000 2.249 5 D HA 0.748 5.392 4.640 0.006 0.000 0.246 5 D C -0.337 175.528 176.300 -0.724 0.000 1.114 5 D CA 0.202 54.007 54.000 -0.325 0.000 0.854 5 D CB 1.658 42.493 40.800 0.059 0.000 1.132 5 D HN 0.791 nan 8.370 nan 0.000 0.461 6 A N 1.702 123.677 122.820 -1.407 0.000 2.410 6 A HA 0.378 4.702 4.320 0.006 0.000 0.300 6 A C -1.723 175.174 177.584 -1.146 0.000 1.077 6 A CA -0.863 50.294 52.037 -1.466 0.000 0.610 6 A CB 0.179 18.899 19.000 -0.468 0.000 1.371 6 A HN 0.368 nan 8.150 nan 0.000 0.510 7 Y N 0.540 120.550 120.300 -0.483 0.000 2.402 7 Y HA 0.406 4.961 4.550 0.009 0.000 0.333 7 Y C 0.915 176.715 175.900 -0.167 0.000 1.076 7 Y CA 0.706 58.719 58.100 -0.145 0.000 1.299 7 Y CB 0.780 39.289 38.460 0.081 0.000 1.197 7 Y HN 0.610 nan 8.280 nan 0.000 0.517 8 I N 3.444 124.011 120.570 -0.004 0.000 2.696 8 I HA 0.475 4.649 4.170 0.006 0.000 0.284 8 I C -0.192 176.029 176.117 0.173 0.000 1.129 8 I CA 0.048 61.342 61.300 -0.010 0.000 1.410 8 I CB 0.398 38.317 38.000 -0.135 0.000 1.399 8 I HN 0.718 nan 8.210 nan 0.000 0.579 9 A N 5.428 128.339 122.820 0.151 0.000 2.532 9 A HA 0.590 4.914 4.320 0.006 0.000 0.290 9 A C -1.196 176.501 177.584 0.188 0.000 1.143 9 A CA -0.717 51.408 52.037 0.146 0.000 0.728 9 A CB 1.234 20.220 19.000 -0.022 0.000 1.317 9 A HN 0.772 nan 8.150 nan 0.000 0.414 10 D N -0.656 119.762 120.400 0.030 0.000 2.511 10 D HA 0.292 4.936 4.640 0.006 0.000 0.276 10 D C 1.143 177.459 176.300 0.026 0.000 1.220 10 D CA 0.342 54.373 54.000 0.051 0.000 1.077 10 D CB 0.031 40.793 40.800 -0.063 0.000 1.126 10 D HN 0.467 nan 8.370 nan 0.000 0.583 11 S N -2.033 113.696 115.700 0.048 0.000 2.603 11 S HA -0.089 4.385 4.470 0.006 0.000 0.229 11 S C 0.451 174.916 174.600 -0.226 0.000 0.972 11 S CA 0.352 58.504 58.200 -0.079 0.000 0.935 11 S CB -0.784 62.342 63.200 -0.123 0.000 0.769 11 S HN 0.518 nan 8.310 nan 0.000 0.536 12 H N 0.908 119.876 119.070 -0.169 0.000 2.542 12 H HA 0.395 4.955 4.556 0.006 0.000 0.283 12 H C 0.501 175.408 175.328 -0.702 0.000 1.059 12 H CA -0.255 55.539 56.048 -0.424 0.000 1.162 12 H CB -0.108 29.466 29.762 -0.313 0.000 1.539 12 H HN 0.405 nan 8.280 nan 0.000 0.543 13 N N 0.103 118.632 118.700 -0.284 0.000 2.758 13 N HA -0.187 4.557 4.740 0.006 0.000 0.248 13 N C -1.503 173.840 175.510 -0.278 0.000 1.076 13 N CA 0.513 53.407 53.050 -0.261 0.000 0.696 13 N CB -1.661 36.674 38.487 -0.253 0.000 0.979 13 N HN 0.343 nan 8.380 nan 0.000 0.550 14 c N 0.214 118.669 118.600 -0.240 0.000 2.417 14 c HA 0.758 5.332 4.570 0.006 0.000 0.324 14 c C 1.167 175.118 174.090 -0.232 0.000 1.240 14 c CA -1.043 55.136 56.329 -0.250 0.000 1.632 14 c CB 0.598 42.952 42.510 -0.260 0.000 2.241 14 c HN 0.340 nan 8.230 nan 0.000 0.499 15 V N 1.031 120.828 119.914 -0.195 0.000 3.319 15 V HA 0.390 4.514 4.120 0.006 0.000 0.303 15 V C -0.979 175.086 176.094 -0.050 0.000 1.094 15 V CA -0.254 62.013 62.300 -0.055 0.000 1.106 15 V CB 0.298 32.093 31.823 -0.047 0.000 1.099 15 V HN 0.735 nan 8.190 nan 0.000 0.476 16 Y N 0.974 121.306 120.300 0.053 0.000 2.385 16 Y HA 0.443 4.998 4.550 0.008 0.000 0.341 16 Y C 0.842 176.813 175.900 0.117 0.000 0.965 16 Y CA -0.323 57.830 58.100 0.088 0.000 1.180 16 Y CB 0.580 39.106 38.460 0.110 0.000 1.139 16 Y HN 0.745 nan 8.280 nan 0.000 0.502 17 E N 2.738 123.040 120.200 0.171 0.000 2.408 17 E HA 0.335 4.689 4.350 0.006 0.000 0.259 17 E C -0.599 176.057 176.600 0.094 0.000 1.110 17 E CA -0.092 56.368 56.400 0.099 0.000 0.929 17 E CB 0.641 30.360 29.700 0.030 0.000 0.971 17 E HN 0.700 nan 8.360 nan 0.000 0.438 18 c N -1.606 116.984 118.600 -0.016 0.000 3.086 18 c HA 0.805 5.378 4.570 0.006 0.000 0.311 18 c C 0.566 174.588 174.090 -0.112 0.000 1.260 18 c CA -0.462 55.820 56.329 -0.078 0.000 1.426 18 c CB 0.791 43.299 42.510 -0.004 0.000 1.826 18 c HN 0.767 nan 8.230 nan 0.000 0.474 19 A N 0.844 123.641 122.820 -0.039 0.000 2.226 19 A HA 0.522 4.846 4.320 0.006 0.000 0.207 19 A C 0.664 178.444 177.584 0.327 0.000 1.293 19 A CA -0.007 52.137 52.037 0.179 0.000 0.968 19 A CB 0.237 19.290 19.000 0.088 0.000 1.044 19 A HN 0.863 nan 8.150 nan 0.000 0.493 20 R N -0.263 120.353 120.500 0.193 0.000 2.744 20 R HA 0.377 4.720 4.340 0.006 0.000 0.279 20 R C -0.287 176.142 176.300 0.215 0.000 0.977 20 R CA -0.858 55.400 56.100 0.264 0.000 0.906 20 R CB 0.975 31.394 30.300 0.198 0.000 1.197 20 R HN 0.086 nan 8.270 nan 0.000 0.463 21 N N 1.415 120.269 118.700 0.256 0.000 2.188 21 N HA -0.177 4.567 4.740 0.006 0.000 0.184 21 N C 1.368 176.972 175.510 0.158 0.000 1.018 21 N CA 1.332 54.502 53.050 0.199 0.000 0.858 21 N CB 0.205 38.838 38.487 0.244 0.000 0.989 21 N HN 0.573 nan 8.380 nan 0.000 0.426 22 E N 0.652 120.946 120.200 0.157 0.000 2.118 22 E HA -0.197 4.157 4.350 0.006 0.000 0.195 22 E C 1.848 178.516 176.600 0.114 0.000 0.992 22 E CA 0.926 57.397 56.400 0.118 0.000 0.804 22 E CB -0.475 29.293 29.700 0.112 0.000 0.741 22 E HN 0.449 nan 8.360 nan 0.000 0.458 23 Y N -0.059 120.256 120.300 0.025 0.000 2.165 23 Y HA -0.275 4.279 4.550 0.007 0.000 0.286 23 Y C 2.224 178.104 175.900 -0.032 0.000 1.155 23 Y CA 1.944 60.044 58.100 0.001 0.000 1.164 23 Y CB -0.641 37.824 38.460 0.009 0.000 0.978 23 Y HN 0.179 nan 8.280 nan 0.000 0.513 24 c N 0.150 118.715 118.600 -0.058 0.000 2.457 24 c HA -0.102 4.472 4.570 0.006 0.000 0.278 24 c C 2.573 176.558 174.090 -0.174 0.000 1.309 24 c CA 1.335 57.550 56.329 -0.190 0.000 1.735 24 c CB -1.622 40.846 42.510 -0.069 0.000 1.992 24 c HN 0.698 nan 8.230 nan 0.000 0.493 25 N N 1.207 119.867 118.700 -0.067 0.000 2.120 25 N HA -0.158 4.586 4.740 0.006 0.000 0.188 25 N C 1.293 176.744 175.510 -0.099 0.000 1.024 25 N CA 1.894 54.915 53.050 -0.048 0.000 0.852 25 N CB -0.288 38.208 38.487 0.015 0.000 1.003 25 N HN 0.553 nan 8.380 nan 0.000 0.424 26 D N -0.650 119.679 120.400 -0.117 0.000 2.097 26 D HA -0.144 4.500 4.640 0.006 0.000 0.195 26 D C 1.933 178.108 176.300 -0.209 0.000 0.989 26 D CA 0.766 54.687 54.000 -0.132 0.000 0.827 26 D CB -0.269 40.468 40.800 -0.105 0.000 0.966 26 D HN 0.241 nan 8.370 nan 0.000 0.456 27 L N 0.166 121.179 121.223 -0.349 0.000 2.012 27 L HA -0.139 4.205 4.340 0.006 0.000 0.210 27 L C 2.213 178.885 176.870 -0.330 0.000 1.073 27 L CA 1.713 56.294 54.840 -0.432 0.000 0.748 27 L CB -0.763 40.872 42.059 -0.707 0.000 0.891 27 L HN 0.276 nan 8.230 nan 0.000 0.431 28 c N -0.727 117.704 118.600 -0.282 0.000 2.453 28 c HA -0.133 4.440 4.570 0.006 0.000 0.277 28 c C 2.843 176.835 174.090 -0.163 0.000 1.262 28 c CA 1.332 57.526 56.329 -0.224 0.000 1.718 28 c CB -1.422 40.969 42.510 -0.199 0.000 2.031 28 c HN 0.768 nan 8.230 nan 0.000 0.480 29 T N 1.221 115.697 114.554 -0.130 0.000 2.867 29 T HA -0.190 4.164 4.350 0.006 0.000 0.268 29 T C 1.575 176.220 174.700 -0.091 0.000 1.057 29 T CA 1.599 63.644 62.100 -0.093 0.000 1.136 29 T CB -0.500 68.329 68.868 -0.065 0.000 0.874 29 T HN 0.796 nan 8.240 nan 0.000 0.466 30 K N 1.132 121.467 120.400 -0.109 0.000 2.439 30 K HA 0.060 4.384 4.320 0.006 0.000 0.197 30 K C 1.110 177.654 176.600 -0.094 0.000 1.041 30 K CA 1.179 57.411 56.287 -0.093 0.000 0.970 30 K CB -0.340 32.101 32.500 -0.100 0.000 0.773 30 K HN 0.331 nan 8.250 nan 0.000 0.479 31 N N -0.084 118.546 118.700 -0.116 0.000 2.235 31 N HA 0.140 4.884 4.740 0.006 0.000 0.209 31 N C 0.274 175.730 175.510 -0.090 0.000 1.122 31 N CA 0.445 53.431 53.050 -0.107 0.000 0.845 31 N CB 1.464 39.867 38.487 -0.140 0.000 1.004 31 N HN 0.463 nan 8.380 nan 0.000 0.499 32 G N -0.608 108.144 108.800 -0.081 0.000 2.195 32 G HA2 -0.231 3.732 3.960 0.006 0.000 0.224 32 G HA3 -0.231 3.732 3.960 0.006 0.000 0.224 32 G C 0.351 175.209 174.900 -0.069 0.000 0.990 32 G CA -0.056 45.004 45.100 -0.067 0.000 0.639 32 G HN 0.518 nan 8.290 nan 0.000 0.514 33 A N 0.139 122.906 122.820 -0.088 0.000 2.327 33 A HA 0.715 5.039 4.320 0.006 0.000 0.255 33 A C 1.363 178.911 177.584 -0.060 0.000 1.099 33 A CA 1.206 53.191 52.037 -0.087 0.000 0.801 33 A CB 0.467 19.393 19.000 -0.123 0.000 1.062 33 A HN 0.465 nan 8.150 nan 0.000 0.496 34 K N -0.509 119.864 120.400 -0.044 0.000 2.116 34 K HA 0.009 4.333 4.320 0.006 0.000 0.203 34 K C 0.430 177.025 176.600 -0.009 0.000 1.052 34 K CA 1.466 57.742 56.287 -0.019 0.000 0.952 34 K CB -0.082 32.417 32.500 -0.002 0.000 0.729 34 K HN 0.917 nan 8.250 nan 0.000 0.446 35 S N -2.311 113.385 115.700 -0.008 0.000 2.655 35 S HA 0.671 5.145 4.470 0.006 0.000 0.266 35 S C -0.602 174.000 174.600 0.003 0.000 1.149 35 S CA -0.627 57.583 58.200 0.017 0.000 0.818 35 S CB 1.580 64.821 63.200 0.068 0.000 1.130 35 S HN 0.255 nan 8.310 nan 0.000 0.476 36 G N -0.245 108.578 108.800 0.039 0.000 2.601 36 G HA2 0.712 4.676 3.960 0.006 0.000 0.291 36 G HA3 0.712 4.676 3.960 0.006 0.000 0.291 36 G C -1.843 173.122 174.900 0.107 0.000 1.456 36 G CA -0.324 44.764 45.100 -0.021 0.000 0.804 36 G HN 1.788 nan 8.290 nan 0.000 0.499 37 Y N -2.313 118.015 120.300 0.046 0.000 2.689 37 Y HA 0.719 5.271 4.550 0.004 0.000 0.333 37 Y C -0.488 175.394 175.900 -0.029 0.000 1.208 37 Y CA -1.929 56.187 58.100 0.026 0.000 1.055 37 Y CB 0.827 39.318 38.460 0.051 0.000 1.304 37 Y HN 0.778 nan 8.280 nan 0.000 0.455 38 c N 2.253 120.905 118.600 0.086 0.000 2.415 38 c HA 0.477 5.051 4.570 0.006 0.000 0.369 38 c C -0.222 173.715 174.090 -0.254 0.000 1.279 38 c CA 0.101 56.261 56.329 -0.281 0.000 1.886 38 c CB -0.165 41.903 42.510 -0.737 0.000 2.468 38 c HN 0.875 nan 8.230 nan 0.000 0.553 39 Q N 4.568 124.234 119.800 -0.223 0.000 2.368 39 Q HA 0.251 4.595 4.340 0.006 0.000 0.256 39 Q C 0.281 176.228 176.000 -0.088 0.000 0.980 39 Q CA -0.341 55.439 55.803 -0.038 0.000 0.887 39 Q CB 0.699 29.403 28.738 -0.056 0.000 1.221 39 Q HN 0.943 nan 8.270 nan 0.000 0.458 40 W N 3.463 124.837 121.300 0.124 0.000 3.003 40 W HA 0.133 4.795 4.660 0.004 0.000 0.257 40 W C 0.125 176.703 176.519 0.099 0.000 1.308 40 W CA 0.304 57.712 57.345 0.106 0.000 1.529 40 W CB 0.796 30.299 29.460 0.073 0.000 1.115 40 W HN 0.399 nan 8.180 nan 0.000 0.659 41 V N -2.037 118.038 119.914 0.268 0.000 2.932 41 V HA 1.004 5.128 4.120 0.006 0.000 0.307 41 V C -0.235 175.949 176.094 0.149 0.000 1.147 41 V CA -0.682 61.728 62.300 0.184 0.000 0.951 41 V CB 1.184 33.091 31.823 0.141 0.000 1.031 41 V HN -0.017 nan 8.190 nan 0.000 0.426 42 G N 1.970 110.863 108.800 0.155 0.000 2.321 42 G HA2 0.324 4.288 3.960 0.006 0.000 0.296 42 G HA3 0.324 4.288 3.960 0.006 0.000 0.296 42 G C -0.140 174.848 174.900 0.147 0.000 1.287 42 G CA -0.092 45.103 45.100 0.158 0.000 0.846 42 G HN 0.921 nan 8.290 nan 0.000 0.508 43 K N -1.297 119.181 120.400 0.130 0.000 2.113 43 K HA -0.103 4.220 4.320 0.006 0.000 0.208 43 K C 0.770 177.150 176.600 -0.367 0.000 1.047 43 K CA 1.922 58.121 56.287 -0.146 0.000 0.928 43 K CB -0.216 32.145 32.500 -0.232 0.000 0.716 43 K HN 0.443 nan 8.250 nan 0.000 0.446 44 Y N -0.375 119.944 120.300 0.032 0.000 2.706 44 Y HA 0.280 4.833 4.550 0.005 0.000 0.255 44 Y C 0.735 176.587 175.900 -0.082 0.000 1.163 44 Y CA 0.050 58.047 58.100 -0.171 0.000 1.174 44 Y CB 1.050 39.190 38.460 -0.534 0.000 1.200 44 Y HN 0.314 nan 8.280 nan 0.000 0.544 45 G N 1.221 110.127 108.800 0.177 0.000 2.542 45 G HA2 -0.344 3.620 3.960 0.006 0.000 0.235 45 G HA3 -0.344 3.620 3.960 0.006 0.000 0.235 45 G C -0.371 174.681 174.900 0.253 0.000 1.286 45 G CA -0.411 44.795 45.100 0.176 0.000 0.904 45 G HN 0.459 nan 8.290 nan 0.000 0.577 46 N N 1.081 119.888 118.700 0.179 0.000 2.454 46 N HA 0.511 5.254 4.740 0.006 0.000 0.260 46 N C 0.360 175.991 175.510 0.201 0.000 1.218 46 N CA 1.852 54.986 53.050 0.140 0.000 0.904 46 N CB 0.436 38.970 38.487 0.078 0.000 1.065 46 N HN 1.820 nan 8.380 nan 0.000 0.462 47 G N 1.342 110.270 108.800 0.214 0.000 2.361 47 G HA2 0.147 4.111 3.960 0.006 0.000 0.299 47 G HA3 0.147 4.111 3.960 0.006 0.000 0.299 47 G C -1.243 173.767 174.900 0.183 0.000 1.544 47 G CA -0.893 44.396 45.100 0.315 0.000 0.860 47 G HN 0.729 nan 8.290 nan 0.000 0.610 48 c N 1.532 120.230 118.600 0.164 0.000 2.632 48 c HA 0.522 5.096 4.570 0.006 0.000 0.415 48 c C 0.253 174.287 174.090 -0.093 0.000 1.332 48 c CA -0.240 56.085 56.329 -0.007 0.000 1.874 48 c CB -0.206 42.280 42.510 -0.041 0.000 2.596 48 c HN 0.519 nan 8.230 nan 0.000 0.590 49 W N 3.986 124.973 121.300 -0.521 0.000 2.475 49 W HA 0.555 5.215 4.660 0.000 0.000 0.317 49 W C -1.118 175.065 176.519 -0.561 0.000 1.046 49 W CA -0.651 56.300 57.345 -0.658 0.000 1.215 49 W CB 1.542 30.421 29.460 -0.970 0.000 1.335 49 W HN 0.578 nan 8.180 nan 0.000 0.471 50 c N 6.453 124.616 118.600 -0.728 0.000 2.435 50 c HA 0.534 5.108 4.570 0.006 0.000 0.333 50 c C 0.331 174.147 174.090 -0.457 0.000 1.202 50 c CA -0.724 55.324 56.329 -0.468 0.000 1.830 50 c CB 0.961 43.254 42.510 -0.361 0.000 2.326 50 c HN 0.331 nan 8.230 nan 0.000 0.507 51 I N 2.460 122.923 120.570 -0.178 0.000 2.321 51 I HA 0.229 4.403 4.170 0.006 0.000 0.291 51 I C 0.739 176.808 176.117 -0.080 0.000 0.998 51 I CA 0.128 61.391 61.300 -0.062 0.000 1.227 51 I CB 0.309 38.351 38.000 0.070 0.000 1.368 51 I HN 0.863 nan 8.210 nan 0.000 0.466 52 E N 3.097 123.248 120.200 -0.081 0.000 2.246 52 E HA -0.235 4.119 4.350 0.006 0.000 0.211 52 E C -0.641 175.905 176.600 -0.091 0.000 1.278 52 E CA 0.099 56.458 56.400 -0.068 0.000 0.694 52 E CB -0.880 28.800 29.700 -0.033 0.000 1.166 52 E HN 0.340 nan 8.360 nan 0.000 0.370 53 L N 0.968 122.112 121.223 -0.132 0.000 2.319 53 L HA 0.314 4.658 4.340 0.006 0.000 0.280 53 L C -2.247 174.565 176.870 -0.097 0.000 1.099 53 L CA -1.495 53.266 54.840 -0.131 0.000 0.828 53 L CB 0.618 42.570 42.059 -0.178 0.000 1.150 53 L HN -0.174 nan 8.230 nan 0.000 0.442 54 P HA 0.023 nan 4.420 nan 0.000 0.267 54 P C -0.418 176.848 177.300 -0.057 0.000 1.200 54 P CA 0.042 63.107 63.100 -0.058 0.000 0.772 54 P CB 0.410 32.079 31.700 -0.051 0.000 0.855 55 D N 1.880 122.253 120.400 -0.045 0.000 2.371 55 D HA -0.122 4.522 4.640 0.006 0.000 0.234 55 D C 0.541 176.821 176.300 -0.034 0.000 1.049 55 D CA 0.503 54.479 54.000 -0.040 0.000 0.907 55 D CB -0.774 40.008 40.800 -0.031 0.000 0.891 55 D HN 0.327 nan 8.370 nan 0.000 0.531 56 N N 0.336 119.015 118.700 -0.035 0.000 2.280 56 N HA -0.029 4.715 4.740 0.006 0.000 0.192 56 N C -0.104 175.388 175.510 -0.031 0.000 1.109 56 N CA -0.167 52.866 53.050 -0.029 0.000 0.855 56 N CB 0.498 38.969 38.487 -0.026 0.000 0.974 56 N HN -0.002 nan 8.380 nan 0.000 0.482 57 V N 2.221 122.110 119.914 -0.040 0.000 2.483 57 V HA 0.411 4.534 4.120 0.006 0.000 0.295 57 V C -2.233 173.837 176.094 -0.039 0.000 1.035 57 V CA -1.737 60.538 62.300 -0.041 0.000 0.896 57 V CB 1.667 33.454 31.823 -0.061 0.000 0.986 57 V HN 0.012 nan 8.190 nan 0.000 0.447 58 P HA 0.395 nan 4.420 nan 0.000 0.272 58 P C -0.673 176.610 177.300 -0.028 0.000 1.223 58 P CA -0.050 63.037 63.100 -0.022 0.000 0.784 58 P CB 0.498 32.194 31.700 -0.007 0.000 0.923 59 I N -2.458 118.088 120.570 -0.040 0.000 2.934 59 I HA 0.662 4.836 4.170 0.006 0.000 0.306 59 I C -0.368 175.715 176.117 -0.056 0.000 1.110 59 I CA -1.825 59.447 61.300 -0.046 0.000 1.019 59 I CB 2.225 40.184 38.000 -0.068 0.000 1.227 59 I HN -0.060 nan 8.210 nan 0.000 0.434 60 K N 2.517 122.877 120.400 -0.066 0.000 2.379 60 K HA 0.628 4.952 4.320 0.006 0.000 0.284 60 K C -0.253 176.233 176.600 -0.191 0.000 1.044 60 K CA 0.290 56.443 56.287 -0.223 0.000 0.974 60 K CB 0.667 32.911 32.500 -0.426 0.000 0.962 60 K HN 0.915 nan 8.250 nan 0.000 0.474 61 G N 3.855 112.535 108.800 -0.201 0.000 2.816 61 G HA2 0.515 4.479 3.960 0.006 0.000 0.288 61 G HA3 0.515 4.479 3.960 0.006 0.000 0.288 61 G C -2.713 172.148 174.900 -0.064 0.000 1.334 61 G CA -1.783 43.283 45.100 -0.057 0.000 0.978 61 G HN 0.510 nan 8.290 nan 0.000 0.493 62 P HA 0.423 nan 4.420 nan 0.000 0.264 62 P C 0.489 177.807 177.300 0.030 0.000 1.183 62 P CA 1.432 64.591 63.100 0.099 0.000 0.763 62 P CB 0.956 32.717 31.700 0.102 0.000 0.807 63 G N 1.173 109.992 108.800 0.032 0.000 2.355 63 G HA2 0.108 4.072 3.960 0.006 0.000 0.619 63 G HA3 0.108 4.072 3.960 0.006 0.000 0.619 63 G C -1.290 173.607 174.900 -0.005 0.000 1.337 63 G CA -0.824 44.289 45.100 0.022 0.000 0.993 63 G HN 0.697 nan 8.290 nan 0.000 0.599 64 K N -1.616 118.801 120.400 0.029 0.000 2.090 64 K HA 0.668 4.992 4.320 0.006 0.000 0.250 64 K C 0.285 176.860 176.600 -0.042 0.000 1.004 64 K CA -0.366 55.927 56.287 0.010 0.000 0.919 64 K CB 1.611 34.141 32.500 0.050 0.000 1.045 64 K HN 1.191 nan 8.250 nan 0.000 0.471 65 c N 3.394 121.937 118.600 -0.095 0.000 2.373 65 c HA 0.432 5.005 4.570 0.006 0.000 0.354 65 c C -0.362 173.666 174.090 -0.104 0.000 1.249 65 c CA -0.236 55.979 56.329 -0.190 0.000 1.784 65 c CB -1.754 40.655 42.510 -0.169 0.000 2.408 65 c HN 1.027 nan 8.230 nan 0.000 0.542 66 H N 0.000 119.080 119.070 0.016 0.000 2.539 66 H HA 0.000 4.560 4.556 0.006 0.000 0.296 66 H CA 0.000 56.074 56.048 0.043 0.000 1.023 66 H CB 0.000 29.786 29.762 0.040 0.000 1.292 66 H HN 0.000 nan 8.280 nan 0.000 0.496