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 1vyc_1_A DATA FIRST_RESID 1 DATA SEQUENCE RKCLIKYSQA NESSKTcPSG QLLCLKKWEI GNPSGKEVKR GcVATcPKPW DATA SEQUENCE KNEIIQccAK DKcNA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.304 176.300 0.007 0.000 0.893 1 R CA 0.000 56.102 56.100 0.004 0.000 0.921 1 R CB 0.000 30.301 30.300 0.001 0.000 0.687 2 K N 3.139 123.544 120.400 0.008 0.000 2.234 2 K HA 0.453 nan 4.320 nan 0.000 0.282 2 K C -1.599 175.008 176.600 0.013 0.000 1.039 2 K CA -0.275 56.019 56.287 0.012 0.000 0.928 2 K CB 1.653 34.160 32.500 0.012 0.000 1.039 2 K HN 0.045 8.463 8.250 0.007 -0.164 0.470 3 C N 4.930 124.240 119.300 0.017 0.000 2.626 3 C HA 0.334 nan 4.460 nan 0.000 0.310 3 C C -1.468 173.539 174.990 0.029 0.000 1.191 3 C CA -2.781 56.248 59.018 0.020 0.000 1.517 3 C CB 2.739 30.489 27.740 0.017 0.000 2.102 3 C HN 0.974 9.108 8.230 0.019 0.107 0.479 4 L N 6.354 127.597 121.223 0.033 0.000 2.540 4 L HA 0.069 nan 4.340 nan 0.000 0.276 4 L C -1.135 175.766 176.870 0.051 0.000 1.212 4 L CA 1.256 56.122 54.840 0.044 0.000 0.893 4 L CB -0.220 41.869 42.059 0.050 0.000 1.138 4 L HN 0.289 8.537 8.230 0.030 0.000 0.491 5 I N -3.563 117.042 120.570 0.059 0.000 2.525 5 I HA 0.558 nan 4.170 nan 0.000 0.301 5 I C -1.545 174.622 176.117 0.083 0.000 0.992 5 I CA -2.404 58.936 61.300 0.066 0.000 1.162 5 I CB 2.553 40.596 38.000 0.071 0.000 1.332 5 I HN 0.837 8.953 8.210 0.061 0.130 0.458 6 K N 5.010 125.455 120.400 0.075 0.000 2.357 6 K HA 0.105 nan 4.320 nan 0.000 0.251 6 K C -0.899 175.751 176.600 0.082 0.000 1.069 6 K CA -2.090 54.245 56.287 0.082 0.000 0.994 6 K CB -0.681 31.857 32.500 0.063 0.000 1.411 6 K HN -0.153 8.130 8.250 0.056 0.000 0.450 7 Y N 7.941 128.250 120.300 0.016 0.000 2.969 7 Y HA -0.337 nan 4.550 nan 0.000 0.339 7 Y C 1.127 177.034 175.900 0.012 0.000 1.272 7 Y CA -0.048 58.059 58.100 0.013 0.000 1.577 7 Y CB 1.245 39.711 38.460 0.009 0.000 1.234 7 Y HN 0.006 8.429 8.280 0.239 0.000 0.590 8 S N 5.569 120.849 115.700 -0.699 0.000 2.420 8 S HA -0.288 nan 4.470 nan 0.000 0.237 8 S C 0.469 174.918 174.600 -0.251 0.000 1.023 8 S CA 2.117 60.055 58.200 -0.438 0.000 0.991 8 S CB -0.175 62.748 63.200 -0.462 0.000 0.792 8 S HN 0.494 8.163 8.310 -1.069 0.000 0.488 9 Q N 0.663 120.351 119.800 -0.187 0.000 2.182 9 Q HA 0.096 nan 4.340 nan 0.000 0.270 9 Q C -1.655 174.530 176.000 0.309 0.000 0.861 9 Q CA -1.405 54.498 55.803 0.168 0.000 1.098 9 Q CB -0.132 28.769 28.738 0.271 0.000 1.188 9 Q HN -0.369 7.459 8.270 -0.703 0.020 0.464 10 A N -0.305 122.676 122.820 0.269 0.000 2.428 10 A HA -0.388 nan 4.320 nan 0.000 0.683 10 A C -1.841 175.860 177.584 0.196 0.000 0.144 10 A CA 0.937 53.093 52.037 0.200 0.000 0.064 10 A CB -0.419 18.640 19.000 0.098 0.000 3.958 10 A HN 0.179 8.275 8.150 0.173 0.158 0.546 11 N N 0.617 119.403 118.700 0.142 0.000 2.684 11 N HA -0.059 nan 4.740 nan 0.000 0.377 11 N C -2.605 172.941 175.510 0.059 0.000 0.877 11 N CA -0.111 52.968 53.050 0.048 0.000 1.907 11 N CB 1.222 39.689 38.487 -0.033 0.000 1.223 11 N HN 0.491 8.984 8.380 0.187 0.000 1.917 12 E N -1.240 118.987 120.200 0.045 0.000 2.472 12 E HA 0.292 nan 4.350 nan 0.000 0.290 12 E C -2.097 174.527 176.600 0.040 0.000 1.059 12 E CA -0.304 56.131 56.400 0.059 0.000 0.861 12 E CB 2.305 32.031 29.700 0.044 0.000 1.213 12 E HN -0.006 8.356 8.360 0.003 0.000 0.425 13 S N 0.113 115.850 115.700 0.061 0.000 2.672 13 S HA 0.370 nan 4.470 nan 0.000 0.271 13 S C -2.193 172.438 174.600 0.051 0.000 1.171 13 S CA -0.552 57.676 58.200 0.046 0.000 0.817 13 S CB 2.555 65.787 63.200 0.053 0.000 1.150 13 S HN 0.043 8.400 8.310 0.078 0.000 0.478 14 S N -0.341 115.384 115.700 0.040 0.000 2.502 14 S HA 0.743 nan 4.470 nan 0.000 0.304 14 S C -1.641 172.980 174.600 0.036 0.000 1.097 14 S CA -0.997 57.226 58.200 0.037 0.000 1.045 14 S CB 1.715 64.931 63.200 0.028 0.000 1.019 14 S HN 0.104 8.434 8.310 0.033 0.000 0.481 15 K N 4.351 124.773 120.400 0.036 0.000 2.435 15 K HA 0.308 nan 4.320 nan 0.000 0.251 15 K C -1.277 175.337 176.600 0.023 0.000 0.954 15 K CA -1.465 54.841 56.287 0.032 0.000 0.820 15 K CB 4.099 36.622 32.500 0.040 0.000 1.292 15 K HN 0.768 9.039 8.250 0.035 0.000 0.436 16 T N 3.749 118.315 114.554 0.019 0.000 2.752 16 T HA 0.139 nan 4.350 nan 0.000 0.295 16 T C 0.697 175.405 174.700 0.013 0.000 0.923 16 T CA 0.775 62.883 62.100 0.014 0.000 1.112 16 T CB -0.894 67.981 68.868 0.012 0.000 0.884 16 T HN 0.231 8.483 8.240 0.020 0.000 0.525 17 c N 8.873 127.480 118.600 0.011 0.000 2.702 17 c HA -0.016 nan 4.570 nan 0.000 0.411 17 c C -0.620 173.474 174.090 0.007 0.000 1.286 17 c CA -1.715 54.620 56.329 0.009 0.000 1.979 17 c CB -0.833 41.681 42.510 0.006 0.000 2.728 17 c HN 0.550 8.786 8.230 0.011 0.000 0.652 18 P HA 0.041 nan 4.420 nan 0.000 0.269 18 P C 0.203 177.505 177.300 0.003 0.000 1.209 18 P CA -0.131 62.972 63.100 0.005 0.000 0.776 18 P CB 0.578 32.280 31.700 0.004 0.000 0.876 19 S N 1.207 116.909 115.700 0.003 0.000 3.400 19 S HA -0.325 nan 4.470 nan 0.000 0.222 19 S C 0.287 174.888 174.600 0.001 0.000 0.914 19 S CA 0.753 58.955 58.200 0.002 0.000 1.190 19 S CB -1.989 61.213 63.200 0.002 0.000 1.268 19 S HN 0.417 8.730 8.310 0.004 0.000 0.479 20 G N -0.264 108.536 108.800 0.001 0.000 4.211 20 G HA2 -0.019 nan 3.960 nan 0.000 0.192 20 G HA3 -0.019 nan 3.960 nan 0.000 0.192 20 G C -1.712 173.187 174.900 -0.001 0.000 0.951 20 G CA 0.652 45.752 45.100 0.000 0.000 0.804 20 G HN 0.268 8.449 8.290 0.001 0.109 0.489 21 Q N 1.070 120.870 119.800 -0.000 0.000 2.464 21 Q HA 0.195 nan 4.340 nan 0.000 0.256 21 Q C -0.804 175.195 176.000 -0.001 0.000 1.020 21 Q CA -0.858 54.944 55.803 -0.001 0.000 0.716 21 Q CB 1.076 29.815 28.738 0.001 0.000 1.230 21 Q HN 0.103 8.374 8.270 0.001 0.000 0.494 22 L N 3.747 124.968 121.223 -0.003 0.000 2.700 22 L HA 0.252 nan 4.340 nan 0.000 0.234 22 L C -1.468 175.398 176.870 -0.007 0.000 1.156 22 L CA -0.338 54.500 54.840 -0.004 0.000 0.946 22 L CB 0.793 42.849 42.059 -0.005 0.000 1.216 22 L HN 0.317 8.544 8.230 -0.004 0.000 0.493 23 L N -3.577 117.641 121.223 -0.007 0.000 2.350 23 L HA 0.531 nan 4.340 nan 0.000 0.260 23 L C -1.731 175.134 176.870 -0.008 0.000 1.015 23 L CA -1.917 52.916 54.840 -0.011 0.000 0.821 23 L CB 4.411 46.460 42.059 -0.016 0.000 1.370 23 L HN -0.526 7.629 8.230 -0.005 0.072 0.416 24 C N 0.598 119.891 119.300 -0.011 0.000 2.382 24 C HA 0.847 nan 4.460 nan 0.000 0.327 24 C C -1.499 173.481 174.990 -0.018 0.000 1.250 24 C CA -1.836 57.178 59.018 -0.008 0.000 1.707 24 C CB 0.530 28.266 27.740 -0.006 0.000 2.272 24 C HN 0.860 8.966 8.230 -0.016 0.115 0.506 25 L N 1.729 122.946 121.223 -0.010 0.000 2.371 25 L HA 0.692 nan 4.340 nan 0.000 0.262 25 L C -2.197 174.671 176.870 -0.003 0.000 1.006 25 L CA -1.112 53.715 54.840 -0.022 0.000 0.818 25 L CB 3.156 45.204 42.059 -0.019 0.000 1.354 25 L HN 1.005 9.236 8.230 0.002 0.000 0.415 26 K N 0.275 120.654 120.400 -0.035 0.000 2.723 26 K HA 0.341 nan 4.320 nan 0.000 0.229 26 K C -1.979 174.573 176.600 -0.079 0.000 1.022 26 K CA -0.661 55.631 56.287 0.009 0.000 1.045 26 K CB 2.476 34.975 32.500 -0.001 0.000 1.227 26 K HN 0.816 8.911 8.250 -0.086 0.103 0.516 27 K N 6.372 126.812 120.400 0.065 0.000 2.205 27 K HA 0.395 nan 4.320 nan 0.000 0.279 27 K C -1.395 175.441 176.600 0.393 0.000 1.027 27 K CA -0.190 56.155 56.287 0.096 0.000 0.932 27 K CB 1.830 34.382 32.500 0.086 0.000 1.032 27 K HN 0.117 8.426 8.250 0.098 0.000 0.466 28 W N 5.751 127.054 121.300 0.004 0.000 2.338 28 W HA 0.369 nan 4.660 nan 0.000 0.315 28 W C -1.739 174.785 176.519 0.008 0.000 1.005 28 W CA -3.571 53.778 57.345 0.006 0.000 1.380 28 W CB -0.069 29.393 29.460 0.004 0.000 1.235 28 W HN 1.000 9.294 8.180 0.190 0.000 0.409 29 E N 3.668 123.984 120.200 0.194 0.000 2.081 29 E HA 0.199 nan 4.350 nan 0.000 0.281 29 E C -0.233 176.411 176.600 0.073 0.000 0.986 29 E CA -2.434 54.034 56.400 0.113 0.000 0.796 29 E CB 1.940 31.692 29.700 0.086 0.000 1.085 29 E HN 0.041 8.506 8.360 0.175 0.000 0.398 30 I N 2.547 123.160 120.570 0.071 0.000 2.593 30 I HA -0.020 nan 4.170 nan 0.000 0.304 30 I C -0.023 176.114 176.117 0.033 0.000 1.176 30 I CA 0.050 61.377 61.300 0.045 0.000 1.533 30 I CB -1.539 36.490 38.000 0.049 0.000 1.492 30 I HN 0.289 8.551 8.210 0.087 0.000 0.704 31 G N 7.783 116.595 108.800 0.020 0.000 2.440 31 G HA2 -0.362 nan 3.960 nan 0.000 0.218 31 G HA3 -0.362 nan 3.960 nan 0.000 0.218 31 G C -0.218 174.689 174.900 0.013 0.000 1.154 31 G CA 1.422 46.531 45.100 0.015 0.000 0.767 31 G HN 0.306 8.610 8.290 0.015 -0.006 0.552 32 N N -1.942 116.765 118.700 0.010 0.000 2.509 32 N HA 0.292 nan 4.740 nan 0.000 0.280 32 N C -1.741 173.776 175.510 0.013 0.000 1.306 32 N CA -2.478 50.577 53.050 0.010 0.000 0.782 32 N CB 0.902 39.391 38.487 0.003 0.000 1.493 32 N HN -0.586 7.783 8.380 0.008 0.016 0.498 33 P HA -0.077 nan 4.420 nan 0.000 0.227 33 P C -1.487 175.821 177.300 0.013 0.000 1.145 33 P CA 1.583 64.693 63.100 0.016 0.000 0.769 33 P CB 0.381 32.090 31.700 0.014 0.000 0.769 34 S N -3.043 112.660 115.700 0.005 0.000 3.148 34 S HA 0.046 nan 4.470 nan 0.000 0.246 34 S C 1.270 175.861 174.600 -0.015 0.000 1.041 34 S CA 0.093 58.291 58.200 -0.003 0.000 0.813 34 S CB 0.708 63.905 63.200 -0.005 0.000 0.813 34 S HN -0.312 7.897 8.310 0.004 0.104 0.546 35 G N 2.388 111.176 108.800 -0.019 0.000 2.466 35 G HA2 -0.060 nan 3.960 nan 0.000 0.279 35 G HA3 -0.060 nan 3.960 nan 0.000 0.279 35 G C -1.247 173.628 174.900 -0.041 0.000 1.410 35 G CA 0.087 45.165 45.100 -0.036 0.000 1.065 35 G HN -0.207 8.075 8.290 -0.013 0.000 0.547 36 K N -3.938 116.427 120.400 -0.058 0.000 4.273 36 K HA 0.037 nan 4.320 nan 0.000 0.528 36 K C -2.350 174.192 176.600 -0.097 0.000 1.013 36 K CA -0.599 55.648 56.287 -0.066 0.000 0.868 36 K CB 1.620 34.064 32.500 -0.094 0.000 1.646 36 K HN -0.279 7.936 8.250 -0.057 0.000 0.691 37 E N 0.757 120.893 120.200 -0.106 0.000 2.539 37 E HA 0.120 nan 4.350 nan 0.000 0.332 37 E C -1.947 174.626 176.600 -0.046 0.000 0.910 37 E CA -0.335 56.017 56.400 -0.080 0.000 0.785 37 E CB 1.803 31.496 29.700 -0.012 0.000 1.406 37 E HN 0.139 8.441 8.360 -0.097 0.000 0.391 38 V N 1.881 121.699 119.914 -0.160 0.000 2.341 38 V HA 0.227 nan 4.120 nan 0.000 0.248 38 V C -0.910 175.273 176.094 0.149 0.000 1.107 38 V CA -1.620 60.690 62.300 0.017 0.000 1.069 38 V CB -1.486 30.209 31.823 -0.213 0.000 1.177 38 V HN 0.292 8.321 8.190 -0.268 0.000 0.492 39 K N 8.727 129.247 120.400 0.200 0.000 2.244 39 K HA 0.212 nan 4.320 nan 0.000 0.263 39 K C -0.754 175.920 176.600 0.123 0.000 1.103 39 K CA -1.549 54.812 56.287 0.123 0.000 0.966 39 K CB 0.719 33.274 32.500 0.092 0.000 1.429 39 K HN 0.827 9.136 8.250 0.279 0.108 0.434 40 R N 3.903 124.471 120.500 0.114 0.000 2.641 40 R HA 0.310 nan 4.340 nan 0.000 0.269 40 R C -0.193 176.142 176.300 0.058 0.000 1.074 40 R CA 0.535 56.689 56.100 0.090 0.000 1.133 40 R CB 1.071 31.426 30.300 0.091 0.000 1.029 40 R HN -0.076 8.260 8.270 0.110 0.000 0.488 41 G N -0.745 108.081 108.800 0.043 0.000 2.342 41 G HA2 0.015 nan 3.960 nan 0.000 0.297 41 G HA3 0.015 nan 3.960 nan 0.000 0.297 41 G C -2.714 172.197 174.900 0.018 0.000 1.313 41 G CA 0.130 45.247 45.100 0.028 0.000 0.830 41 G HN 0.011 8.326 8.290 0.041 0.000 0.506 42 c N 0.434 119.042 118.600 0.013 0.000 2.382 42 c HA 0.817 nan 4.570 nan 0.000 0.327 42 c C -0.559 173.533 174.090 0.004 0.000 1.250 42 c CA -0.408 55.926 56.329 0.008 0.000 1.707 42 c CB 0.748 43.263 42.510 0.009 0.000 2.272 42 c HN 0.288 8.525 8.230 0.012 0.000 0.506 43 V N 3.364 123.278 119.914 -0.000 0.000 3.130 43 V HA 0.396 nan 4.120 nan 0.000 0.310 43 V C -1.395 174.697 176.094 -0.004 0.000 1.158 43 V CA -1.558 60.740 62.300 -0.002 0.000 1.029 43 V CB 5.087 36.907 31.823 -0.006 0.000 1.057 43 V HN 0.778 8.967 8.190 -0.001 0.000 0.436 44 A N 2.540 125.358 122.820 -0.003 0.000 2.178 44 A HA 0.182 nan 4.320 nan 0.000 0.211 44 A C -1.368 176.212 177.584 -0.007 0.000 1.157 44 A CA 1.961 53.995 52.037 -0.004 0.000 0.780 44 A CB 0.309 19.309 19.000 -0.001 0.000 0.828 44 A HN 0.341 8.490 8.150 -0.002 0.000 0.476 45 T N -9.063 105.485 114.554 -0.010 0.000 2.927 45 T HA -0.020 nan 4.350 nan 0.000 0.350 45 T C -1.556 173.131 174.700 -0.021 0.000 1.746 45 T CA -0.622 61.469 62.100 -0.015 0.000 1.081 45 T CB 1.082 69.942 68.868 -0.014 0.000 1.551 45 T HN -0.377 7.809 8.240 -0.010 0.049 0.489 46 c N 2.849 121.431 118.600 -0.031 0.000 2.531 46 c HA 0.165 nan 4.570 nan 0.000 0.401 46 c C -1.473 172.593 174.090 -0.040 0.000 1.473 46 c CA 0.002 56.306 56.329 -0.041 0.000 1.472 46 c CB -1.742 40.736 42.510 -0.054 0.000 2.429 46 c HN 0.604 8.815 8.230 -0.032 0.000 0.620 47 P HA -0.069 nan 4.420 nan 0.000 0.268 47 P C -2.176 175.102 177.300 -0.035 0.000 1.208 47 P CA -0.374 62.715 63.100 -0.018 0.000 0.777 47 P CB 0.564 32.261 31.700 -0.006 0.000 0.875 48 K N 2.541 122.931 120.400 -0.017 0.000 2.402 48 K HA 0.068 nan 4.320 nan 0.000 0.285 48 K C -1.512 175.065 176.600 -0.039 0.000 1.054 48 K CA -0.883 55.380 56.287 -0.039 0.000 1.001 48 K CB 0.346 32.878 32.500 0.053 0.000 0.946 48 K HN 0.095 8.350 8.250 0.008 0.000 0.473 49 P HA 0.207 nan 4.420 nan 0.000 0.304 49 P C -1.794 175.330 177.300 -0.294 0.000 1.365 49 P CA -0.629 62.404 63.100 -0.111 0.000 0.935 49 P CB 0.934 32.570 31.700 -0.107 0.000 1.091 50 W N 1.534 122.837 121.300 0.004 0.000 2.942 50 W HA 0.107 nan 4.660 nan 0.000 0.260 50 W C 0.590 177.113 176.519 0.007 0.000 1.101 50 W CA 0.570 57.917 57.345 0.004 0.000 1.436 50 W CB 1.237 30.700 29.460 0.004 0.000 0.883 50 W HN 0.059 8.379 8.180 0.233 0.000 0.646 51 K N -0.453 120.068 120.400 0.202 0.000 2.576 51 K HA 0.185 nan 4.320 nan 0.000 0.209 51 K C -1.192 175.459 176.600 0.085 0.000 1.049 51 K CA -1.158 55.212 56.287 0.139 0.000 1.140 51 K CB -0.098 32.475 32.500 0.122 0.000 0.871 51 K HN -0.251 8.174 8.250 0.162 -0.078 0.479 52 N N -3.032 115.702 118.700 0.057 0.000 2.782 52 N HA -0.265 nan 4.740 nan 0.000 0.251 52 N C -1.680 173.854 175.510 0.039 0.000 1.101 52 N CA 0.689 53.758 53.050 0.032 0.000 0.764 52 N CB -0.829 37.681 38.487 0.039 0.000 1.122 52 N HN -0.133 8.216 8.380 0.046 0.059 0.561 53 E N -0.867 119.363 120.200 0.050 0.000 2.257 53 E HA -0.026 nan 4.350 nan 0.000 0.278 53 E C -0.098 176.530 176.600 0.046 0.000 1.049 53 E CA -0.539 55.904 56.400 0.072 0.000 0.876 53 E CB 0.068 29.819 29.700 0.085 0.000 1.035 53 E HN -0.547 7.795 8.360 0.050 0.048 0.419 54 I N 5.383 125.992 120.570 0.065 0.000 2.752 54 I HA -0.181 nan 4.170 nan 0.000 0.289 54 I C -0.260 175.784 176.117 -0.121 0.000 1.197 54 I CA -0.115 61.171 61.300 -0.024 0.000 1.432 54 I CB -0.124 37.882 38.000 0.010 0.000 1.359 54 I HN 0.321 8.606 8.210 0.125 0.000 0.571 55 I N 5.364 125.826 120.570 -0.179 0.000 2.582 55 I HA 0.368 nan 4.170 nan 0.000 0.292 55 I C -1.466 174.506 176.117 -0.242 0.000 1.066 55 I CA -1.351 59.829 61.300 -0.201 0.000 1.053 55 I CB 2.773 40.707 38.000 -0.111 0.000 1.241 55 I HN -0.113 7.998 8.210 -0.165 0.000 0.421 56 Q N 6.601 126.240 119.800 -0.269 0.000 2.363 56 Q HA 0.407 nan 4.340 nan 0.000 0.265 56 Q C -1.963 173.956 176.000 -0.134 0.000 1.032 56 Q CA -1.465 54.207 55.803 -0.218 0.000 0.746 56 Q CB 2.144 30.711 28.738 -0.285 0.000 1.237 56 Q HN 0.645 8.632 8.270 -0.291 0.109 0.475 57 c N 5.054 123.591 118.600 -0.104 0.000 2.358 57 c HA 0.762 nan 4.570 nan 0.000 0.342 57 c C -0.376 173.677 174.090 -0.062 0.000 1.234 57 c CA -1.035 55.252 56.329 -0.071 0.000 1.969 57 c CB 0.462 42.933 42.510 -0.065 0.000 2.346 57 c HN 0.450 8.615 8.230 -0.110 0.000 0.525 58 c N 1.398 119.971 118.600 -0.045 0.000 3.247 58 c HA 0.301 nan 4.570 nan 0.000 0.375 58 c C -2.328 171.747 174.090 -0.026 0.000 1.102 58 c CA -1.555 54.752 56.329 -0.037 0.000 1.227 58 c CB 2.686 45.172 42.510 -0.039 0.000 1.586 58 c HN 0.972 9.178 8.230 -0.040 0.000 0.544 59 A N 3.172 125.978 122.820 -0.022 0.000 2.366 59 A HA 0.544 nan 4.320 nan 0.000 0.322 59 A C -1.448 176.128 177.584 -0.013 0.000 1.397 59 A CA -0.068 51.959 52.037 -0.016 0.000 0.984 59 A CB -0.117 18.873 19.000 -0.016 0.000 1.149 59 A HN 0.619 8.754 8.150 -0.025 0.000 0.540 60 K N 1.552 121.945 120.400 -0.010 0.000 3.255 60 K HA -0.010 nan 4.320 nan 0.000 0.324 60 K C -2.528 174.070 176.600 -0.004 0.000 1.085 60 K CA -0.676 55.607 56.287 -0.007 0.000 0.804 60 K CB 2.888 35.383 32.500 -0.008 0.000 1.480 60 K HN -0.077 8.168 8.250 -0.009 0.000 0.406 61 D N -0.064 120.335 120.400 -0.001 0.000 2.225 61 D HA 0.296 nan 4.640 nan 0.000 0.249 61 D C 0.129 176.432 176.300 0.004 0.000 1.052 61 D CA -0.428 53.574 54.000 0.003 0.000 0.909 61 D CB 0.211 41.013 40.800 0.004 0.000 1.186 61 D HN 0.037 8.406 8.370 -0.001 0.000 0.431 62 K N -1.323 119.082 120.400 0.008 0.000 2.960 62 K HA -0.457 nan 4.320 nan 0.000 0.259 62 K C 0.582 177.188 176.600 0.010 0.000 1.025 62 K CA 1.127 57.421 56.287 0.012 0.000 0.756 62 K CB -1.810 30.698 32.500 0.013 0.000 1.221 62 K HN 0.757 8.881 8.250 0.010 0.131 0.483 63 c N -2.345 116.257 118.600 0.003 0.000 2.413 63 c HA -0.236 nan 4.570 nan 0.000 0.277 63 c C 0.391 174.479 174.090 -0.002 0.000 1.265 63 c CA 1.889 58.216 56.329 -0.004 0.000 1.752 63 c CB -0.521 41.981 42.510 -0.013 0.000 1.998 63 c HN 0.384 8.553 8.230 0.001 0.062 0.489 64 N N 0.708 119.412 118.700 0.006 0.000 3.298 64 N HA 0.098 nan 4.740 nan 0.000 0.292 64 N C -1.130 174.408 175.510 0.047 0.000 1.271 64 N CA -0.729 52.332 53.050 0.018 0.000 1.184 64 N CB -1.502 36.996 38.487 0.019 0.000 1.452 64 N HN -0.041 8.327 8.380 0.007 0.016 0.534 65 A N 0.000 122.847 122.820 0.044 0.000 0.000 65 A HA 0.000 nan 4.320 nan 0.000 0.000 65 A CA 0.000 52.072 52.037 0.058 0.000 0.000 65 A CB 0.000 19.027 19.000 0.044 0.000 0.000 65 A HN 0.000 8.099 8.150 0.030 0.069 0.000