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 1jzb_1_A DATA FIRST_RESID 1 DATA SEQUENCE KEGYLVNKST GcKYGcLKLG ENEGcDKEcK AKNQGGSYGY cYAFAcWcEG DATA SEQUENCE LPESTPTYPL PNKScS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.578 176.600 -0.036 0.000 0.988 1 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 1 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 2 E N -0.499 119.687 120.200 -0.023 0.000 2.263 2 E HA 0.740 5.089 4.350 -0.003 0.000 0.264 2 E C -0.539 175.802 176.600 -0.431 0.000 0.923 2 E CA -1.021 55.318 56.400 -0.102 0.000 0.802 2 E CB 2.145 32.046 29.700 0.335 0.000 1.228 2 E HN 0.821 nan 8.360 nan 0.000 0.417 3 G N 0.498 108.510 108.800 -1.313 0.000 2.320 3 G HA2 0.128 4.086 3.960 -0.003 0.000 0.297 3 G HA3 0.128 4.086 3.960 -0.003 0.000 0.297 3 G C -2.006 171.931 174.900 -1.606 0.000 1.344 3 G CA -0.967 43.213 45.100 -1.534 0.000 0.851 3 G HN 0.313 nan 8.290 nan 0.000 0.567 4 Y N 0.206 120.035 120.300 -0.784 0.000 2.304 4 Y HA 0.530 5.079 4.550 -0.002 0.000 0.328 4 Y C 1.337 177.086 175.900 -0.251 0.000 1.123 4 Y CA -0.330 57.546 58.100 -0.373 0.000 1.218 4 Y CB 1.139 39.538 38.460 -0.101 0.000 1.207 4 Y HN 0.366 nan 8.280 nan 0.000 0.495 5 L N 3.910 125.063 121.223 -0.116 0.000 2.456 5 L HA 0.249 4.588 4.340 -0.003 0.000 0.272 5 L C -0.130 176.780 176.870 0.066 0.000 1.189 5 L CA -0.235 54.467 54.840 -0.230 0.000 0.846 5 L CB 0.508 42.149 42.059 -0.696 0.000 1.111 5 L HN 0.406 nan 8.230 nan 0.000 0.475 6 V N 4.532 124.542 119.914 0.159 0.000 2.656 6 V HA 0.292 4.411 4.120 -0.003 0.000 0.307 6 V C -0.161 176.191 176.094 0.430 0.000 1.051 6 V CA -0.802 61.700 62.300 0.337 0.000 0.893 6 V CB 1.988 33.967 31.823 0.260 0.000 0.999 6 V HN 0.822 nan 8.190 nan 0.000 0.426 7 N N 4.675 123.598 118.700 0.370 0.000 2.406 7 N HA 0.082 4.821 4.740 -0.003 0.000 0.265 7 N C 0.802 176.380 175.510 0.113 0.000 1.203 7 N CA -0.145 53.012 53.050 0.178 0.000 0.945 7 N CB 1.345 39.766 38.487 -0.109 0.000 1.165 7 N HN 0.657 nan 8.380 nan 0.000 0.485 8 K N 1.533 122.001 120.400 0.114 0.000 2.228 8 K HA -0.108 4.211 4.320 -0.003 0.000 0.205 8 K C 1.587 178.210 176.600 0.038 0.000 1.045 8 K CA 1.310 57.636 56.287 0.065 0.000 0.931 8 K CB 0.006 32.538 32.500 0.054 0.000 0.727 8 K HN 0.374 nan 8.250 nan 0.000 0.458 9 S N -0.751 114.965 115.700 0.026 0.000 2.439 9 S HA -0.026 4.442 4.470 -0.003 0.000 0.224 9 S C 1.736 176.338 174.600 0.002 0.000 1.029 9 S CA 1.207 59.411 58.200 0.008 0.000 0.946 9 S CB 0.059 63.258 63.200 -0.003 0.000 0.797 9 S HN 0.613 nan 8.310 nan 0.000 0.504 10 T N -2.109 112.444 114.554 -0.001 0.000 3.015 10 T HA 0.415 4.763 4.350 -0.003 0.000 0.250 10 T C 1.581 176.297 174.700 0.026 0.000 1.057 10 T CA 0.747 62.846 62.100 -0.002 0.000 1.066 10 T CB 0.197 69.048 68.868 -0.029 0.000 0.959 10 T HN 0.476 nan 8.240 nan 0.000 0.488 11 G N 0.784 109.616 108.800 0.053 0.000 2.162 11 G HA2 -0.270 3.689 3.960 -0.003 0.000 0.260 11 G HA3 -0.270 3.689 3.960 -0.003 0.000 0.260 11 G C 0.236 175.237 174.900 0.169 0.000 0.976 11 G CA -0.019 45.136 45.100 0.092 0.000 0.655 11 G HN 0.741 nan 8.290 nan 0.000 0.533 12 c N 0.882 119.542 118.600 0.100 0.000 2.398 12 c HA 0.664 5.233 4.570 -0.003 0.000 0.364 12 c C 1.095 175.225 174.090 0.066 0.000 1.219 12 c CA -0.814 55.553 56.329 0.064 0.000 2.312 12 c CB 1.243 43.737 42.510 -0.025 0.000 2.428 12 c HN 0.509 nan 8.230 nan 0.000 0.564 13 K N 0.438 120.824 120.400 -0.023 0.000 2.102 13 K HA 0.298 4.616 4.320 -0.003 0.000 0.244 13 K C -1.308 175.363 176.600 0.118 0.000 1.021 13 K CA -0.159 56.157 56.287 0.048 0.000 0.913 13 K CB 0.338 32.697 32.500 -0.235 0.000 1.062 13 K HN 0.512 nan 8.250 nan 0.000 0.485 14 Y N 0.287 120.578 120.300 -0.015 0.000 2.404 14 Y HA 0.230 4.778 4.550 -0.002 0.000 0.344 14 Y C 0.911 176.824 175.900 0.023 0.000 0.970 14 Y CA -0.696 57.408 58.100 0.006 0.000 1.180 14 Y CB 0.828 39.299 38.460 0.018 0.000 1.138 14 Y HN 0.638 nan 8.280 nan 0.000 0.510 15 G N 1.682 110.545 108.800 0.105 0.000 2.527 15 G HA2 0.436 4.394 3.960 -0.003 0.000 0.248 15 G HA3 0.436 4.394 3.960 -0.003 0.000 0.248 15 G C -0.906 174.068 174.900 0.122 0.000 1.231 15 G CA -0.398 44.755 45.100 0.088 0.000 0.838 15 G HN 0.932 nan 8.290 nan 0.000 0.570 16 c N 2.452 121.146 118.600 0.157 0.000 2.832 16 c HA 0.434 5.003 4.570 -0.003 0.000 0.383 16 c C 0.833 175.076 174.090 0.254 0.000 1.046 16 c CA -0.982 55.450 56.329 0.172 0.000 1.242 16 c CB 0.324 42.941 42.510 0.177 0.000 1.693 16 c HN 0.749 nan 8.230 nan 0.000 0.497 17 L N 2.821 124.147 121.223 0.173 0.000 1.961 17 L HA 0.142 4.480 4.340 -0.003 0.000 0.209 17 L C 1.459 178.503 176.870 0.290 0.000 1.075 17 L CA 1.879 56.837 54.840 0.197 0.000 0.749 17 L CB -0.402 41.704 42.059 0.078 0.000 0.890 17 L HN 0.844 nan 8.230 nan 0.000 0.433 18 K N 1.215 121.721 120.400 0.177 0.000 2.395 18 K HA 0.099 4.418 4.320 -0.003 0.000 0.283 18 K C -0.697 175.984 176.600 0.135 0.000 1.068 18 K CA -0.038 56.334 56.287 0.142 0.000 1.039 18 K CB -0.235 32.325 32.500 0.099 0.000 0.924 18 K HN 0.370 nan 8.250 nan 0.000 0.468 19 L N 3.811 125.095 121.223 0.102 0.000 2.439 19 L HA 0.377 4.716 4.340 -0.003 0.000 0.261 19 L C 1.186 178.094 176.870 0.062 0.000 1.153 19 L CA 0.417 55.285 54.840 0.048 0.000 0.808 19 L CB 0.849 42.865 42.059 -0.072 0.000 1.126 19 L HN 1.070 nan 8.230 nan 0.000 0.460 20 G N 0.954 109.806 108.800 0.087 0.000 2.525 20 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.248 20 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.248 20 G C -0.086 174.873 174.900 0.098 0.000 1.238 20 G CA 0.061 45.199 45.100 0.064 0.000 0.926 20 G HN 0.858 nan 8.290 nan 0.000 0.574 21 E N 1.119 121.359 120.200 0.068 0.000 2.918 21 E HA -0.008 4.341 4.350 -0.003 0.000 0.232 21 E C -0.066 176.590 176.600 0.094 0.000 1.073 21 E CA 0.316 56.776 56.400 0.099 0.000 0.949 21 E CB -0.372 29.380 29.700 0.087 0.000 0.937 21 E HN 0.480 nan 8.360 nan 0.000 0.536 22 N N 4.482 123.239 118.700 0.096 0.000 2.518 22 N HA 0.038 4.776 4.740 -0.003 0.000 0.254 22 N C -0.171 175.366 175.510 0.045 0.000 0.979 22 N CA -0.289 52.806 53.050 0.075 0.000 0.930 22 N CB 1.244 39.786 38.487 0.092 0.000 1.152 22 N HN 0.372 nan 8.380 nan 0.000 0.505 23 E N 1.730 121.960 120.200 0.051 0.000 2.209 23 E HA -0.067 4.281 4.350 -0.003 0.000 0.196 23 E C 1.682 178.300 176.600 0.030 0.000 0.993 23 E CA 1.349 57.774 56.400 0.042 0.000 0.819 23 E CB -0.009 29.719 29.700 0.047 0.000 0.745 23 E HN 0.767 nan 8.360 nan 0.000 0.477 24 G N -0.507 108.315 108.800 0.037 0.000 2.408 24 G HA2 -0.211 3.748 3.960 -0.003 0.000 0.215 24 G HA3 -0.211 3.748 3.960 -0.003 0.000 0.215 24 G C 1.584 176.498 174.900 0.023 0.000 1.156 24 G CA 0.714 45.837 45.100 0.039 0.000 0.793 24 G HN 0.351 nan 8.290 nan 0.000 0.535 25 c N -0.084 118.520 118.600 0.006 0.000 2.485 25 c HA 0.115 4.683 4.570 -0.003 0.000 0.278 25 c C 2.440 176.469 174.090 -0.102 0.000 1.356 25 c CA 0.568 56.872 56.329 -0.042 0.000 1.747 25 c CB -0.174 42.313 42.510 -0.039 0.000 2.001 25 c HN 0.574 nan 8.230 nan 0.000 0.501 26 D N 0.932 121.274 120.400 -0.096 0.000 2.144 26 D HA -0.146 4.492 4.640 -0.003 0.000 0.200 26 D C 2.211 178.479 176.300 -0.054 0.000 0.978 26 D CA 1.223 55.151 54.000 -0.120 0.000 0.833 26 D CB -0.135 40.610 40.800 -0.092 0.000 0.961 26 D HN 0.417 nan 8.370 nan 0.000 0.470 27 K N 0.264 120.650 120.400 -0.023 0.000 1.973 27 K HA -0.167 4.151 4.320 -0.003 0.000 0.212 27 K C 1.978 178.562 176.600 -0.026 0.000 1.047 27 K CA 1.341 57.624 56.287 -0.006 0.000 0.937 27 K CB -0.045 32.461 32.500 0.011 0.000 0.721 27 K HN 0.009 nan 8.250 nan 0.000 0.440 28 E N 0.531 120.709 120.200 -0.035 0.000 2.187 28 E HA -0.251 4.097 4.350 -0.003 0.000 0.199 28 E C 2.139 178.663 176.600 -0.127 0.000 1.004 28 E CA 1.135 57.495 56.400 -0.067 0.000 0.813 28 E CB -0.632 29.019 29.700 -0.081 0.000 0.736 28 E HN 0.430 nan 8.360 nan 0.000 0.468 29 c N 1.287 119.807 118.600 -0.134 0.000 2.466 29 c HA -0.045 4.523 4.570 -0.003 0.000 0.278 29 c C 2.214 176.251 174.090 -0.089 0.000 1.288 29 c CA 0.543 56.782 56.329 -0.150 0.000 1.722 29 c CB -0.420 41.988 42.510 -0.170 0.000 2.017 29 c HN 0.262 nan 8.230 nan 0.000 0.488 30 K N 1.454 121.826 120.400 -0.048 0.000 2.432 30 K HA 0.156 4.474 4.320 -0.003 0.000 0.196 30 K C 0.988 177.577 176.600 -0.018 0.000 1.038 30 K CA 0.670 56.947 56.287 -0.016 0.000 0.986 30 K CB -0.831 31.675 32.500 0.010 0.000 0.782 30 K HN 0.563 nan 8.250 nan 0.000 0.485 31 A N 2.613 125.416 122.820 -0.027 0.000 2.603 31 A HA -0.120 4.199 4.320 -0.003 0.000 0.235 31 A C 1.373 178.947 177.584 -0.015 0.000 1.035 31 A CA 0.233 52.260 52.037 -0.017 0.000 0.755 31 A CB 0.304 19.293 19.000 -0.019 0.000 0.954 31 A HN 0.047 nan 8.150 nan 0.000 0.511 32 K N 1.642 122.038 120.400 -0.006 0.000 2.113 32 K HA -0.190 4.128 4.320 -0.003 0.000 0.208 32 K C 1.682 178.278 176.600 -0.008 0.000 1.047 32 K CA 1.917 58.201 56.287 -0.004 0.000 0.928 32 K CB -0.252 32.248 32.500 0.001 0.000 0.716 32 K HN 0.985 nan 8.250 nan 0.000 0.446 33 N N -0.089 118.607 118.700 -0.006 0.000 2.459 33 N HA -0.136 4.602 4.740 -0.003 0.000 0.181 33 N C 1.296 176.795 175.510 -0.019 0.000 1.046 33 N CA 0.803 53.849 53.050 -0.006 0.000 0.904 33 N CB 0.109 38.599 38.487 0.004 0.000 0.964 33 N HN 0.140 nan 8.380 nan 0.000 0.444 34 Q N 0.025 119.805 119.800 -0.033 0.000 2.287 34 Q HA 0.152 4.490 4.340 -0.003 0.000 0.201 34 Q C 1.353 177.324 176.000 -0.049 0.000 0.946 34 Q CA 1.421 57.190 55.803 -0.057 0.000 0.868 34 Q CB -0.475 28.209 28.738 -0.090 0.000 0.967 34 Q HN 0.566 nan 8.270 nan 0.000 0.516 35 G N 0.606 109.386 108.800 -0.035 0.000 2.184 35 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.264 35 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.264 35 G C 0.609 175.494 174.900 -0.024 0.000 0.975 35 G CA 0.361 45.447 45.100 -0.024 0.000 0.642 35 G HN 0.597 nan 8.290 nan 0.000 0.536 36 G N -0.382 108.394 108.800 -0.041 0.000 2.684 36 G HA2 0.534 4.493 3.960 -0.003 0.000 0.255 36 G HA3 0.534 4.493 3.960 -0.003 0.000 0.255 36 G C 1.138 176.041 174.900 0.006 0.000 1.219 36 G CA 0.917 45.995 45.100 -0.036 0.000 0.901 36 G HN 1.419 nan 8.290 nan 0.000 0.548 37 S N -2.000 113.727 115.700 0.044 0.000 2.549 37 S HA 0.279 4.747 4.470 -0.003 0.000 0.225 37 S C -0.194 174.533 174.600 0.211 0.000 1.039 37 S CA -0.099 58.158 58.200 0.095 0.000 0.942 37 S CB 0.348 63.599 63.200 0.084 0.000 0.881 37 S HN 0.723 nan 8.310 nan 0.000 0.503 38 Y N 0.501 120.818 120.300 0.028 0.000 2.376 38 Y HA 0.578 5.127 4.550 -0.002 0.000 0.321 38 Y C -0.656 175.295 175.900 0.085 0.000 1.189 38 Y CA -0.652 57.492 58.100 0.073 0.000 1.069 38 Y CB 1.201 39.728 38.460 0.112 0.000 1.292 38 Y HN 0.254 nan 8.280 nan 0.000 0.430 39 G N 4.143 112.581 108.800 -0.602 0.000 2.620 39 G HA2 0.612 4.571 3.960 -0.003 0.000 0.301 39 G HA3 0.612 4.571 3.960 -0.003 0.000 0.301 39 G C -2.293 172.349 174.900 -0.430 0.000 1.347 39 G CA -0.759 44.062 45.100 -0.466 0.000 0.971 39 G HN 0.739 nan 8.290 nan 0.000 0.488 40 Y N -1.457 118.710 120.300 -0.221 0.000 2.597 40 Y HA 0.674 5.222 4.550 -0.003 0.000 0.340 40 Y C -0.437 175.498 175.900 0.058 0.000 1.097 40 Y CA -1.994 56.043 58.100 -0.105 0.000 1.037 40 Y CB 0.948 39.352 38.460 -0.092 0.000 1.305 40 Y HN 0.602 nan 8.280 nan 0.000 0.463 41 c N 3.782 122.523 118.600 0.235 0.000 2.464 41 c HA 0.576 5.144 4.570 -0.003 0.000 0.370 41 c C -0.890 173.381 174.090 0.301 0.000 1.267 41 c CA -0.250 56.210 56.329 0.217 0.000 1.781 41 c CB -1.898 40.717 42.510 0.174 0.000 2.431 41 c HN 0.771 nan 8.230 nan 0.000 0.556 42 Y N 5.245 125.636 120.300 0.151 0.000 2.346 42 Y HA 0.559 5.107 4.550 -0.002 0.000 0.332 42 Y C 0.218 176.210 175.900 0.153 0.000 0.985 42 Y CA -0.154 58.005 58.100 0.099 0.000 1.112 42 Y CB 1.200 39.677 38.460 0.028 0.000 1.170 42 Y HN 1.301 nan 8.280 nan 0.000 0.447 43 A N 4.775 127.268 122.820 -0.544 0.000 2.872 43 A HA -0.225 4.093 4.320 -0.003 0.000 0.273 43 A C 0.212 177.702 177.584 -0.156 0.000 1.442 43 A CA 1.049 52.762 52.037 -0.541 0.000 0.801 43 A CB -2.806 15.758 19.000 -0.727 0.000 1.031 43 A HN 1.500 nan 8.150 nan 0.000 0.582 44 F N -4.543 115.393 119.950 -0.023 0.000 2.985 44 F HA 0.050 4.576 4.527 -0.002 0.000 0.303 44 F C 0.724 176.541 175.800 0.030 0.000 0.976 44 F CA 1.581 59.586 58.000 0.008 0.000 1.013 44 F CB -1.720 37.262 39.000 -0.030 0.000 1.060 44 F HN 2.017 nan 8.300 nan 0.000 0.780 45 A N -1.369 121.616 122.820 0.276 0.000 2.597 45 A HA 0.696 5.014 4.320 -0.003 0.000 0.292 45 A C -0.841 176.961 177.584 0.363 0.000 1.057 45 A CA -0.522 51.690 52.037 0.292 0.000 0.674 45 A CB 0.870 20.002 19.000 0.219 0.000 1.278 45 A HN 0.308 nan 8.150 nan 0.000 0.416 46 c N 2.376 121.152 118.600 0.294 0.000 2.464 46 c HA 0.448 5.016 4.570 -0.003 0.000 0.370 46 c C 0.091 174.202 174.090 0.035 0.000 1.267 46 c CA -0.194 56.214 56.329 0.131 0.000 1.781 46 c CB -1.023 41.498 42.510 0.018 0.000 2.431 46 c HN 0.618 nan 8.230 nan 0.000 0.556 47 W N 3.695 124.787 121.300 -0.347 0.000 2.512 47 W HA 0.602 5.260 4.660 -0.003 0.000 0.335 47 W C -0.521 175.622 176.519 -0.626 0.000 1.088 47 W CA -0.381 56.587 57.345 -0.628 0.000 1.236 47 W CB 1.635 30.524 29.460 -0.953 0.000 1.307 47 W HN 0.523 nan 8.180 nan 0.000 0.567 48 c N 3.230 121.274 118.600 -0.927 0.000 2.971 48 c HA 0.581 5.150 4.570 -0.003 0.000 0.310 48 c C -0.340 173.574 174.090 -0.295 0.000 1.285 48 c CA -0.312 55.720 56.329 -0.495 0.000 1.593 48 c CB 2.240 44.493 42.510 -0.429 0.000 2.076 48 c HN 0.677 nan 8.230 nan 0.000 0.472 49 E N -0.547 119.616 120.200 -0.062 0.000 2.410 49 E HA 0.494 4.842 4.350 -0.003 0.000 0.269 49 E C 0.198 176.818 176.600 0.033 0.000 0.937 49 E CA -0.075 56.368 56.400 0.072 0.000 0.793 49 E CB 1.581 31.428 29.700 0.246 0.000 1.314 49 E HN 1.105 nan 8.360 nan 0.000 0.447 50 G N 1.364 110.191 108.800 0.046 0.000 2.379 50 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.297 50 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.297 50 G C -0.075 174.822 174.900 -0.005 0.000 1.004 50 G CA 0.472 45.588 45.100 0.027 0.000 0.921 50 G HN 0.224 nan 8.290 nan 0.000 0.511 51 L N 1.225 122.428 121.223 -0.034 0.000 2.349 51 L HA 0.379 4.717 4.340 -0.003 0.000 0.275 51 L C -1.098 175.752 176.870 -0.034 0.000 1.115 51 L CA -2.055 52.754 54.840 -0.052 0.000 0.820 51 L CB 0.949 42.952 42.059 -0.093 0.000 1.135 51 L HN 0.033 nan 8.230 nan 0.000 0.445 52 P HA 0.062 nan 4.420 nan 0.000 0.274 52 P C 0.049 177.335 177.300 -0.023 0.000 1.237 52 P CA -0.387 62.701 63.100 -0.020 0.000 0.793 52 P CB 1.039 32.729 31.700 -0.016 0.000 0.977 53 E N 1.115 121.305 120.200 -0.016 0.000 2.086 53 E HA -0.183 4.166 4.350 -0.003 0.000 0.200 53 E C 1.976 178.565 176.600 -0.018 0.000 1.012 53 E CA 2.145 58.536 56.400 -0.016 0.000 0.812 53 E CB -0.983 28.712 29.700 -0.010 0.000 0.743 53 E HN 0.610 nan 8.360 nan 0.000 0.453 54 S N 0.153 115.844 115.700 -0.015 0.000 2.402 54 S HA -0.110 4.359 4.470 -0.003 0.000 0.233 54 S C 1.202 175.791 174.600 -0.019 0.000 1.030 54 S CA 1.039 59.230 58.200 -0.014 0.000 1.003 54 S CB -0.657 62.536 63.200 -0.011 0.000 0.813 54 S HN 0.059 nan 8.310 nan 0.000 0.477 55 T N 5.295 119.834 114.554 -0.026 0.000 2.851 55 T HA 0.427 4.776 4.350 -0.003 0.000 0.298 55 T C -2.385 172.293 174.700 -0.037 0.000 0.977 55 T CA -1.139 60.942 62.100 -0.033 0.000 1.126 55 T CB 1.238 70.078 68.868 -0.047 0.000 0.916 55 T HN 0.331 nan 8.240 nan 0.000 0.529 56 P HA 0.332 nan 4.420 nan 0.000 0.286 56 P C -0.638 176.644 177.300 -0.030 0.000 1.261 56 P CA -0.499 62.586 63.100 -0.025 0.000 0.821 56 P CB 1.009 32.702 31.700 -0.010 0.000 1.013 57 T N -0.745 113.792 114.554 -0.028 0.000 2.924 57 T HA 0.327 4.675 4.350 -0.003 0.000 0.291 57 T C -0.395 174.340 174.700 0.058 0.000 1.045 57 T CA -0.805 61.286 62.100 -0.015 0.000 1.015 57 T CB 0.681 69.500 68.868 -0.082 0.000 1.103 57 T HN 0.300 nan 8.240 nan 0.000 0.496 58 Y N 3.958 124.260 120.300 0.004 0.000 2.805 58 Y HA 0.309 4.857 4.550 -0.003 0.000 0.337 58 Y C -1.784 174.141 175.900 0.042 0.000 1.252 58 Y CA -0.664 57.457 58.100 0.036 0.000 1.515 58 Y CB 0.424 38.922 38.460 0.063 0.000 1.305 58 Y HN 0.583 nan 8.280 nan 0.000 0.600 59 P HA 0.315 nan 4.420 nan 0.000 0.301 59 P C -1.473 175.606 177.300 -0.368 0.000 1.309 59 P CA -0.590 61.896 63.100 -1.023 0.000 0.782 59 P CB 1.555 32.623 31.700 -1.055 0.000 1.282 60 L N 1.359 122.415 121.223 -0.278 0.000 2.296 60 L HA 0.277 4.615 4.340 -0.003 0.000 0.286 60 L C -0.814 175.989 176.870 -0.111 0.000 1.023 60 L CA -1.938 52.828 54.840 -0.123 0.000 0.812 60 L CB 1.989 44.016 42.059 -0.054 0.000 1.223 60 L HN 0.316 nan 8.230 nan 0.000 0.421 61 P HA -0.197 nan 4.420 nan 0.000 0.217 61 P C 0.310 177.583 177.300 -0.046 0.000 1.151 61 P CA 1.680 64.744 63.100 -0.059 0.000 0.849 61 P CB 0.100 31.775 31.700 -0.042 0.000 0.787 62 N N -2.455 116.223 118.700 -0.037 0.000 2.170 62 N HA 0.161 4.899 4.740 -0.003 0.000 0.222 62 N C 0.113 175.610 175.510 -0.022 0.000 1.218 62 N CA -0.535 52.499 53.050 -0.026 0.000 0.889 62 N CB 0.335 38.811 38.487 -0.018 0.000 1.083 62 N HN -0.123 nan 8.380 nan 0.000 0.520 63 K N 1.370 121.753 120.400 -0.028 0.000 2.604 63 K HA 0.347 4.665 4.320 -0.003 0.000 0.247 63 K C -1.516 175.075 176.600 -0.016 0.000 0.956 63 K CA -0.332 55.946 56.287 -0.015 0.000 0.896 63 K CB 1.600 34.097 32.500 -0.003 0.000 1.131 63 K HN -0.030 nan 8.250 nan 0.000 0.440 64 S N 2.318 118.014 115.700 -0.006 0.000 2.525 64 S HA 0.312 4.780 4.470 -0.003 0.000 0.290 64 S C -0.419 174.203 174.600 0.037 0.000 1.152 64 S CA -0.720 57.484 58.200 0.006 0.000 1.072 64 S CB 1.361 64.561 63.200 -0.000 0.000 1.027 64 S HN 0.754 nan 8.310 nan 0.000 0.500 65 c N 3.061 121.711 118.600 0.082 0.000 3.098 65 c HA 0.675 5.243 4.570 -0.003 0.000 0.265 65 c C 0.466 174.608 174.090 0.086 0.000 1.572 65 c CA -0.079 56.302 56.329 0.086 0.000 1.788 65 c CB -1.764 40.823 42.510 0.128 0.000 2.982 65 c HN 0.805 nan 8.230 nan 0.000 0.532 66 S N 0.000 115.746 115.700 0.076 0.000 2.498 66 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 66 S CA 0.000 58.239 58.200 0.065 0.000 1.107 66 S CB 0.000 63.270 63.200 0.116 0.000 0.593 66 S HN 0.000 nan 8.310 nan 0.000 0.517