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 2x9a_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTDAEcLSKP AFDGTLSNVW KEGDSRYANF ENcIYELSGI GIGYDNDTSW DATA SEQUENCE NGHWTPVRAA D 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.703 174.700 0.005 0.000 1.109 2 T CA 0.000 62.101 62.100 0.002 0.000 1.349 2 T CB 0.000 68.870 68.868 0.003 0.000 0.612 3 T N 0.164 114.720 114.554 0.004 0.000 2.788 3 T HA 0.376 4.729 4.350 0.004 0.000 0.280 3 T C 0.962 175.664 174.700 0.004 0.000 0.984 3 T CA -0.417 61.685 62.100 0.004 0.000 0.972 3 T CB 0.792 69.662 68.868 0.003 0.000 1.039 3 T HN 0.324 nan 8.240 nan 0.000 0.530 4 D N 0.926 121.328 120.400 0.004 0.000 2.087 4 D HA -0.098 4.545 4.640 0.004 0.000 0.192 4 D C 2.444 178.743 176.300 -0.002 0.000 0.993 4 D CA 1.921 55.922 54.000 0.002 0.000 0.828 4 D CB -0.971 39.832 40.800 0.004 0.000 0.968 4 D HN 0.745 nan 8.370 nan 0.000 0.448 5 A N 1.052 123.873 122.820 0.001 0.000 1.917 5 A HA -0.257 4.066 4.320 0.004 0.000 0.219 5 A C 2.090 179.675 177.584 0.002 0.000 1.182 5 A CA 1.864 53.902 52.037 0.001 0.000 0.633 5 A CB -0.634 18.368 19.000 0.003 0.000 0.819 5 A HN 0.268 nan 8.150 nan 0.000 0.448 6 E N -0.896 119.305 120.200 0.002 0.000 2.051 6 E HA -0.189 4.164 4.350 0.004 0.000 0.192 6 E C 2.149 178.751 176.600 0.003 0.000 0.991 6 E CA 1.311 57.713 56.400 0.004 0.000 0.799 6 E CB -0.390 29.312 29.700 0.004 0.000 0.748 6 E HN 0.704 nan 8.360 nan 0.000 0.449 7 c N 0.824 119.420 118.600 -0.006 0.000 2.413 7 c HA -0.162 4.410 4.570 0.004 0.000 0.277 7 c C 2.654 176.717 174.090 -0.045 0.000 1.228 7 c CA 0.544 56.857 56.329 -0.026 0.000 1.731 7 c CB -1.036 41.448 42.510 -0.042 0.000 2.042 7 c HN 0.422 nan 8.230 nan 0.000 0.468 8 L N 1.627 122.829 121.223 -0.035 0.000 2.089 8 L HA -0.203 4.140 4.340 0.004 0.000 0.213 8 L C 2.644 179.514 176.870 -0.001 0.000 1.079 8 L CA 2.126 56.950 54.840 -0.028 0.000 0.758 8 L CB -0.532 41.520 42.059 -0.012 0.000 0.891 8 L HN 0.558 nan 8.230 nan 0.000 0.433 9 S N -1.624 114.082 115.700 0.011 0.000 2.522 9 S HA -0.018 4.455 4.470 0.004 0.000 0.227 9 S C 0.825 175.454 174.600 0.049 0.000 0.986 9 S CA -0.094 58.123 58.200 0.028 0.000 0.929 9 S CB -0.178 63.036 63.200 0.023 0.000 0.769 9 S HN 0.270 nan 8.310 nan 0.000 0.529 10 K N 2.399 122.835 120.400 0.060 0.000 2.219 10 K HA 0.362 4.684 4.320 0.004 0.000 0.258 10 K C -2.718 173.981 176.600 0.166 0.000 1.008 10 K CA -1.740 54.617 56.287 0.118 0.000 0.928 10 K CB -0.012 32.587 32.500 0.166 0.000 0.983 10 K HN 0.157 nan 8.250 nan 0.000 0.484 11 P HA 0.116 nan 4.420 nan 0.000 0.277 11 P C -1.202 176.312 177.300 0.356 0.000 1.240 11 P CA -0.443 62.794 63.100 0.229 0.000 0.798 11 P CB 1.064 32.883 31.700 0.198 0.000 0.979 12 A N 2.320 125.295 122.820 0.259 0.000 2.332 12 A HA 0.712 5.035 4.320 0.004 0.000 0.258 12 A C -0.370 177.334 177.584 0.201 0.000 1.087 12 A CA -0.018 52.118 52.037 0.165 0.000 0.802 12 A CB -0.383 18.618 19.000 0.002 0.000 1.042 12 A HN 0.591 nan 8.150 nan 0.000 0.489 13 F N -1.405 118.507 119.950 -0.064 0.000 2.686 13 F HA 0.639 5.167 4.527 0.001 0.000 0.311 13 F C -1.482 174.302 175.800 -0.026 0.000 1.128 13 F CA -1.401 56.592 58.000 -0.012 0.000 0.946 13 F CB 1.213 40.230 39.000 0.028 0.000 1.336 13 F HN 0.350 nan 8.300 nan 0.000 0.457 14 D N 0.877 121.439 120.400 0.270 0.000 2.303 14 D HA 0.643 5.286 4.640 0.004 0.000 0.236 14 D C 0.178 176.693 176.300 0.359 0.000 1.068 14 D CA 0.151 54.282 54.000 0.218 0.000 0.830 14 D CB 1.497 42.413 40.800 0.193 0.000 1.109 14 D HN 1.128 nan 8.370 nan 0.000 0.496 15 G N 0.655 109.685 108.800 0.383 0.000 2.317 15 G HA2 0.231 4.194 3.960 0.004 0.000 0.293 15 G HA3 0.231 4.194 3.960 0.004 0.000 0.293 15 G C -1.229 173.918 174.900 0.413 0.000 1.287 15 G CA -0.727 44.589 45.100 0.360 0.000 0.850 15 G HN 0.247 nan 8.290 nan 0.000 0.515 16 T N 1.177 115.876 114.554 0.241 0.000 2.767 16 T HA 0.627 4.979 4.350 0.004 0.000 0.288 16 T C 0.196 174.861 174.700 -0.058 0.000 0.963 16 T CA -0.032 62.187 62.100 0.199 0.000 1.019 16 T CB 0.753 69.728 68.868 0.178 0.000 0.923 16 T HN 0.448 nan 8.240 nan 0.000 0.468 17 L N 2.714 123.829 121.223 -0.180 0.000 2.330 17 L HA 0.690 5.033 4.340 0.004 0.000 0.271 17 L C 0.583 177.324 176.870 -0.215 0.000 1.013 17 L CA -0.759 53.792 54.840 -0.481 0.000 0.816 17 L CB 1.940 43.308 42.059 -1.152 0.000 1.287 17 L HN 0.730 nan 8.230 nan 0.000 0.435 18 S N -0.464 115.127 115.700 -0.183 0.000 2.751 18 S HA 0.467 4.939 4.470 0.004 0.000 0.310 18 S C -0.095 174.496 174.600 -0.016 0.000 1.128 18 S CA -0.813 57.338 58.200 -0.082 0.000 0.931 18 S CB 1.548 64.701 63.200 -0.079 0.000 1.177 18 S HN 0.680 nan 8.310 nan 0.000 0.530 19 N N -0.504 118.225 118.700 0.049 0.000 2.727 19 N HA -0.117 4.626 4.740 0.004 0.000 0.249 19 N C -0.593 175.038 175.510 0.203 0.000 1.048 19 N CA 0.621 53.750 53.050 0.131 0.000 0.714 19 N CB -1.720 36.848 38.487 0.136 0.000 0.959 19 N HN 0.540 nan 8.380 nan 0.000 0.544 20 V N 0.479 120.486 119.914 0.155 0.000 2.637 20 V HA 0.317 4.439 4.120 0.004 0.000 0.296 20 V C 0.776 177.001 176.094 0.218 0.000 1.046 20 V CA -0.087 62.279 62.300 0.110 0.000 1.066 20 V CB 0.222 32.164 31.823 0.197 0.000 0.968 20 V HN 0.410 nan 8.190 nan 0.000 0.483 21 W N 3.758 125.141 121.300 0.138 0.000 2.894 21 W HA 0.808 5.469 4.660 0.001 0.000 0.345 21 W C -0.729 175.866 176.519 0.127 0.000 1.152 21 W CA -1.526 55.887 57.345 0.114 0.000 1.089 21 W CB 1.253 30.770 29.460 0.095 0.000 1.454 21 W HN 0.404 nan 8.180 nan 0.000 0.589 22 K N 1.080 121.717 120.400 0.396 0.000 2.345 22 K HA 0.367 4.689 4.320 0.004 0.000 0.255 22 K C -1.216 175.596 176.600 0.354 0.000 0.934 22 K CA -0.442 55.989 56.287 0.240 0.000 0.801 22 K CB 1.617 34.177 32.500 0.099 0.000 1.137 22 K HN 0.676 nan 8.250 nan 0.000 0.424 23 E N 2.729 123.140 120.200 0.352 0.000 2.216 23 E HA 0.316 4.668 4.350 0.004 0.000 0.260 23 E C 0.205 176.918 176.600 0.189 0.000 0.880 23 E CA -0.633 55.923 56.400 0.260 0.000 0.765 23 E CB 1.710 31.549 29.700 0.233 0.000 1.174 23 E HN 0.909 nan 8.360 nan 0.000 0.417 24 G N 4.268 113.135 108.800 0.111 0.000 2.629 24 G HA2 -0.395 3.568 3.960 0.004 0.000 0.313 24 G HA3 -0.395 3.568 3.960 0.004 0.000 0.313 24 G C 0.431 175.356 174.900 0.042 0.000 1.217 24 G CA 0.701 45.842 45.100 0.069 0.000 0.994 24 G HN 0.628 nan 8.290 nan 0.000 0.549 25 D N 1.099 121.509 120.400 0.017 0.000 2.333 25 D HA 0.293 4.935 4.640 0.004 0.000 0.208 25 D C 1.321 177.564 176.300 -0.094 0.000 0.984 25 D CA 1.129 55.108 54.000 -0.035 0.000 0.873 25 D CB 0.205 40.980 40.800 -0.042 0.000 0.935 25 D HN 0.346 nan 8.370 nan 0.000 0.521 26 S N 0.106 115.768 115.700 -0.063 0.000 2.608 26 S HA 0.570 5.042 4.470 0.004 0.000 0.291 26 S C 0.203 174.635 174.600 -0.281 0.000 1.146 26 S CA -0.834 57.236 58.200 -0.217 0.000 1.043 26 S CB 2.175 65.246 63.200 -0.216 0.000 1.037 26 S HN -0.026 nan 8.310 nan 0.000 0.520 27 R N 0.786 120.936 120.500 -0.583 0.000 2.637 27 R HA 0.628 4.970 4.340 0.004 0.000 0.291 27 R C -1.454 174.394 176.300 -0.755 0.000 0.963 27 R CA -0.595 55.173 56.100 -0.552 0.000 0.901 27 R CB 1.233 31.146 30.300 -0.644 0.000 1.160 27 R HN 0.637 nan 8.270 nan 0.000 0.457 28 Y N -0.380 119.578 120.300 -0.570 0.000 2.609 28 Y HA 0.756 5.307 4.550 0.002 0.000 0.342 28 Y C -0.302 174.994 175.900 -1.007 0.000 1.058 28 Y CA -1.053 56.625 58.100 -0.703 0.000 1.055 28 Y CB 2.608 40.457 38.460 -1.018 0.000 1.292 28 Y HN 0.724 nan 8.280 nan 0.000 0.476 29 A N 1.177 123.651 122.820 -0.578 0.000 2.594 29 A HA 0.545 4.868 4.320 0.004 0.000 0.296 29 A C -1.905 175.650 177.584 -0.048 0.000 1.061 29 A CA -1.052 50.724 52.037 -0.435 0.000 0.689 29 A CB 1.157 19.843 19.000 -0.524 0.000 1.280 29 A HN 0.650 nan 8.150 nan 0.000 0.406 30 N N 0.534 119.349 118.700 0.192 0.000 2.514 30 N HA 0.689 5.432 4.740 0.004 0.000 0.277 30 N C -1.366 174.310 175.510 0.278 0.000 1.126 30 N CA 0.476 53.701 53.050 0.291 0.000 0.978 30 N CB 1.063 39.731 38.487 0.303 0.000 1.106 30 N HN 0.560 nan 8.380 nan 0.000 0.461 31 F N 0.339 120.359 119.950 0.116 0.000 2.639 31 F HA 0.154 4.685 4.527 0.006 0.000 0.320 31 F C -0.477 175.404 175.800 0.135 0.000 1.128 31 F CA -0.971 57.038 58.000 0.015 0.000 1.037 31 F CB 0.831 39.689 39.000 -0.236 0.000 1.288 31 F HN 0.615 nan 8.300 nan 0.000 0.463 32 E N 4.348 124.251 120.200 -0.496 0.000 2.228 32 E HA -0.305 4.047 4.350 0.004 0.000 0.213 32 E C 0.022 176.575 176.600 -0.079 0.000 1.282 32 E CA 0.856 57.028 56.400 -0.381 0.000 0.707 32 E CB -1.049 28.331 29.700 -0.534 0.000 1.150 32 E HN 0.692 nan 8.360 nan 0.000 0.362 33 N N -2.915 115.778 118.700 -0.012 0.000 2.713 33 N HA -0.227 4.515 4.740 0.004 0.000 0.251 33 N C -0.515 175.042 175.510 0.078 0.000 1.117 33 N CA 1.618 54.689 53.050 0.035 0.000 0.770 33 N CB -1.721 36.769 38.487 0.004 0.000 1.137 33 N HN 0.414 nan 8.380 nan 0.000 0.566 34 c N -0.054 118.634 118.600 0.148 0.000 2.848 34 c HA 0.698 5.270 4.570 0.004 0.000 0.317 34 c C 0.725 174.975 174.090 0.266 0.000 1.260 34 c CA -0.927 55.499 56.329 0.161 0.000 1.656 34 c CB 2.019 44.593 42.510 0.106 0.000 2.174 34 c HN 0.212 nan 8.230 nan 0.000 0.479 35 I N 1.436 122.119 120.570 0.188 0.000 2.354 35 I HA 0.370 4.542 4.170 0.004 0.000 0.292 35 I C -0.969 175.244 176.117 0.160 0.000 0.989 35 I CA -0.159 61.301 61.300 0.266 0.000 1.188 35 I CB 0.738 38.912 38.000 0.289 0.000 1.342 35 I HN 0.577 nan 8.210 nan 0.000 0.457 36 Y N 4.358 124.755 120.300 0.163 0.000 2.420 36 Y HA 0.433 4.988 4.550 0.008 0.000 0.334 36 Y C 0.137 176.184 175.900 0.245 0.000 1.094 36 Y CA -0.529 57.688 58.100 0.195 0.000 1.126 36 Y CB 1.720 40.278 38.460 0.163 0.000 1.217 36 Y HN 0.478 nan 8.280 nan 0.000 0.462 37 E N 2.169 122.529 120.200 0.267 0.000 2.212 37 E HA 0.437 4.789 4.350 0.004 0.000 0.268 37 E C -1.856 174.589 176.600 -0.258 0.000 0.902 37 E CA -1.071 55.267 56.400 -0.102 0.000 0.779 37 E CB 1.628 31.158 29.700 -0.284 0.000 1.172 37 E HN 0.538 nan 8.360 nan 0.000 0.409 38 L N 3.349 124.158 121.223 -0.689 0.000 2.312 38 L HA 0.471 4.813 4.340 0.004 0.000 0.281 38 L C -0.750 175.764 176.870 -0.593 0.000 1.070 38 L CA 0.323 54.534 54.840 -1.048 0.000 0.805 38 L CB 1.235 42.498 42.059 -1.326 0.000 1.174 38 L HN 0.656 nan 8.230 nan 0.000 0.434 39 S N 2.556 117.986 115.700 -0.451 0.000 2.720 39 S HA 0.992 5.465 4.470 0.004 0.000 0.287 39 S C 0.025 174.499 174.600 -0.210 0.000 1.168 39 S CA -0.234 57.806 58.200 -0.267 0.000 0.832 39 S CB 0.991 64.094 63.200 -0.162 0.000 1.166 39 S HN 1.783 nan 8.310 nan 0.000 0.493 40 G N 0.549 109.253 108.800 -0.160 0.000 2.525 40 G HA2 -0.153 3.809 3.960 0.004 0.000 0.248 40 G HA3 -0.153 3.809 3.960 0.004 0.000 0.248 40 G C -0.632 174.207 174.900 -0.101 0.000 1.238 40 G CA -0.187 44.836 45.100 -0.127 0.000 0.926 40 G HN 1.170 nan 8.290 nan 0.000 0.574 41 I N 2.374 122.904 120.570 -0.067 0.000 2.371 41 I HA 0.556 4.729 4.170 0.004 0.000 0.290 41 I C 1.114 177.226 176.117 -0.007 0.000 1.028 41 I CA 0.399 61.683 61.300 -0.027 0.000 1.345 41 I CB 1.193 39.186 38.000 -0.012 0.000 1.407 41 I HN 0.834 nan 8.210 nan 0.000 0.501 42 G N 7.090 115.926 108.800 0.061 0.000 2.482 42 G HA2 0.709 4.672 3.960 0.004 0.000 0.317 42 G HA3 0.709 4.672 3.960 0.004 0.000 0.317 42 G C -0.883 174.191 174.900 0.291 0.000 1.241 42 G CA -0.448 44.755 45.100 0.172 0.000 0.967 42 G HN 0.328 nan 8.290 nan 0.000 0.482 43 I N 1.275 121.945 120.570 0.166 0.000 2.406 43 I HA 0.525 4.698 4.170 0.004 0.000 0.290 43 I C 0.698 176.560 176.117 -0.425 0.000 0.999 43 I CA -0.820 60.437 61.300 -0.072 0.000 1.124 43 I CB 0.987 38.973 38.000 -0.022 0.000 1.289 43 I HN 0.544 nan 8.210 nan 0.000 0.441 44 G N 5.331 113.514 108.800 -1.027 0.000 2.441 44 G HA2 0.733 4.695 3.960 0.004 0.000 0.334 44 G HA3 0.733 4.695 3.960 0.004 0.000 0.334 44 G C -1.260 173.331 174.900 -0.515 0.000 1.161 44 G CA -0.326 43.813 45.100 -1.601 0.000 0.935 44 G HN 0.686 nan 8.290 nan 0.000 0.488 45 Y N -2.666 117.288 120.300 -0.577 0.000 2.953 45 Y HA 0.486 5.038 4.550 0.005 0.000 0.321 45 Y C -0.724 175.088 175.900 -0.148 0.000 1.514 45 Y CA -1.182 56.755 58.100 -0.272 0.000 1.091 45 Y CB 0.491 38.839 38.460 -0.187 0.000 1.700 45 Y HN 0.523 nan 8.280 nan 0.000 0.436 46 D N 1.704 122.156 120.400 0.087 0.000 2.803 46 D HA -0.200 4.442 4.640 0.004 0.000 0.233 46 D C -0.605 175.697 176.300 0.005 0.000 1.182 46 D CA 1.409 55.424 54.000 0.025 0.000 0.726 46 D CB -1.218 39.552 40.800 -0.050 0.000 0.987 46 D HN 0.767 nan 8.370 nan 0.000 0.412 47 N N 0.743 119.462 118.700 0.031 0.000 2.716 47 N HA -0.245 4.498 4.740 0.004 0.000 0.250 47 N C -0.188 175.372 175.510 0.083 0.000 1.033 47 N CA 1.647 54.727 53.050 0.051 0.000 0.727 47 N CB -0.544 37.977 38.487 0.057 0.000 0.950 47 N HN 0.578 nan 8.380 nan 0.000 0.541 48 D N -4.237 116.196 120.400 0.056 0.000 3.077 48 D HA -0.155 4.488 4.640 0.004 0.000 0.212 48 D C 1.091 177.626 176.300 0.392 0.000 1.125 48 D CA 1.874 56.016 54.000 0.237 0.000 0.970 48 D CB -1.600 39.398 40.800 0.330 0.000 1.110 48 D HN 0.699 nan 8.370 nan 0.000 0.419 49 T N -4.599 110.052 114.554 0.162 0.000 3.060 49 T HA 0.349 4.702 4.350 0.004 0.000 0.249 49 T C 0.586 175.344 174.700 0.097 0.000 1.079 49 T CA 0.046 62.251 62.100 0.175 0.000 1.013 49 T CB 0.594 69.525 68.868 0.104 0.000 0.975 49 T HN 0.032 nan 8.240 nan 0.000 0.518 50 S N 1.163 116.779 115.700 -0.139 0.000 2.552 50 S HA 0.594 5.067 4.470 0.004 0.000 0.314 50 S C -1.713 172.610 174.600 -0.463 0.000 1.099 50 S CA -0.846 57.120 58.200 -0.390 0.000 1.070 50 S CB 0.700 63.319 63.200 -0.968 0.000 0.998 50 S HN 0.492 nan 8.310 nan 0.000 0.474 51 W N 2.280 123.534 121.300 -0.076 0.000 2.739 51 W HA 0.460 5.123 4.660 0.005 0.000 0.331 51 W C -0.039 176.641 176.519 0.267 0.000 1.049 51 W CA -0.632 56.776 57.345 0.106 0.000 1.234 51 W CB 1.065 30.616 29.460 0.151 0.000 1.404 51 W HN 0.545 nan 8.180 nan 0.000 0.477 52 N N 1.794 120.703 118.700 0.348 0.000 2.426 52 N HA 0.733 5.476 4.740 0.004 0.000 0.275 52 N C 0.093 175.709 175.510 0.178 0.000 1.019 52 N CA 0.378 53.615 53.050 0.312 0.000 0.941 52 N CB 0.829 39.455 38.487 0.231 0.000 1.123 52 N HN 0.622 nan 8.380 nan 0.000 0.486 53 G N 1.222 110.067 108.800 0.075 0.000 2.441 53 G HA2 0.026 3.989 3.960 0.004 0.000 0.225 53 G HA3 0.026 3.989 3.960 0.004 0.000 0.225 53 G C -1.821 172.934 174.900 -0.242 0.000 1.200 53 G CA -0.723 44.300 45.100 -0.128 0.000 0.947 53 G HN 0.595 nan 8.290 nan 0.000 0.484 54 H N -0.201 118.604 119.070 -0.442 0.000 2.552 54 H HA 0.446 5.004 4.556 0.004 0.000 0.311 54 H C -1.223 173.738 175.328 -0.611 0.000 1.071 54 H CA -0.243 55.574 56.048 -0.386 0.000 1.307 54 H CB 0.718 30.339 29.762 -0.234 0.000 1.416 54 H HN 0.370 nan 8.280 nan 0.000 0.464 55 W N 3.792 124.639 121.300 -0.754 0.000 2.475 55 W HA 0.281 4.942 4.660 0.002 0.000 0.317 55 W C -0.382 175.879 176.519 -0.430 0.000 1.046 55 W CA -0.598 56.374 57.345 -0.621 0.000 1.215 55 W CB 1.794 30.640 29.460 -1.022 0.000 1.335 55 W HN 0.412 nan 8.180 nan 0.000 0.471 56 T N 5.113 119.740 114.554 0.121 0.000 2.848 56 T HA 0.354 4.707 4.350 0.004 0.000 0.285 56 T C -2.596 172.065 174.700 -0.066 0.000 0.995 56 T CA -1.637 60.504 62.100 0.069 0.000 0.970 56 T CB 1.759 70.640 68.868 0.022 0.000 0.976 56 T HN 0.026 nan 8.240 nan 0.000 0.441 57 P HA 0.123 nan 4.420 nan 0.000 0.268 57 P C 0.614 177.770 177.300 -0.241 0.000 1.204 57 P CA -0.176 62.496 63.100 -0.713 0.000 0.768 57 P CB 1.010 32.339 31.700 -0.619 0.000 0.842 58 V N 0.596 120.425 119.914 -0.143 0.000 3.371 58 V HA 0.356 4.478 4.120 0.004 0.000 0.246 58 V C 0.396 176.491 176.094 0.001 0.000 1.303 58 V CA 0.368 62.658 62.300 -0.016 0.000 1.156 58 V CB -0.427 31.447 31.823 0.084 0.000 0.929 58 V HN 0.634 nan 8.190 nan 0.000 0.459 59 R N 0.217 120.718 120.500 0.000 0.000 2.780 59 R HA 0.824 5.166 4.340 0.004 0.000 0.280 59 R C -0.553 175.765 176.300 0.030 0.000 1.016 59 R CA -0.009 56.101 56.100 0.016 0.000 0.854 59 R CB 0.535 30.856 30.300 0.034 0.000 1.293 59 R HN 0.410 nan 8.270 nan 0.000 0.483 60 A N 0.869 123.708 122.820 0.031 0.000 2.346 60 A HA 0.677 5.000 4.320 0.004 0.000 0.252 60 A C 0.521 178.146 177.584 0.068 0.000 1.089 60 A CA 0.011 52.073 52.037 0.041 0.000 0.797 60 A CB -0.224 18.791 19.000 0.025 0.000 1.047 60 A HN 0.990 nan 8.150 nan 0.000 0.494 61 A N 0.820 123.688 122.820 0.080 0.000 2.455 61 A HA 0.466 4.788 4.320 0.004 0.000 0.244 61 A C 0.439 178.053 177.584 0.050 0.000 1.099 61 A CA 0.804 52.898 52.037 0.096 0.000 0.786 61 A CB -0.470 18.584 19.000 0.090 0.000 1.051 61 A HN 1.239 nan 8.150 nan 0.000 0.508 62 D N 0.000 120.416 120.400 0.026 0.000 6.856 62 D HA 0.000 4.643 4.640 0.004 0.000 0.175 62 D CA 0.000 53.984 54.000 -0.026 0.000 0.868 62 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 62 D HN 0.000 nan 8.370 nan 0.000 0.683