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 3f1f_1_8 DATA FIRST_RESID 2 DATA SEQUENCE PKMKTHKGAK KRVKITASGK VVAMKTGKRH LNWQKSGKEI RQKGRKFVLA DATA SEQUENCE KPEAERIKLL LPY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.304 177.300 0.007 0.000 1.155 2 P CA 0.000 63.103 63.100 0.006 0.000 0.800 2 P CB 0.000 31.703 31.700 0.004 0.000 0.726 3 K N 2.770 123.175 120.400 0.009 0.000 6.074 3 K HA -0.078 4.242 4.320 0.000 0.000 0.850 3 K C -0.507 176.102 176.600 0.015 0.000 2.043 3 K CA 0.164 56.458 56.287 0.012 0.000 1.609 3 K CB -0.459 32.047 32.500 0.010 0.000 2.376 3 K HN 0.535 nan 8.250 nan 0.000 0.262 4 M N 4.092 123.703 119.600 0.019 0.000 2.243 4 M HA 0.146 4.626 4.480 0.000 0.000 0.341 4 M C 0.414 176.731 176.300 0.028 0.000 1.130 4 M CA 0.446 55.760 55.300 0.023 0.000 1.162 4 M CB 0.574 33.191 32.600 0.028 0.000 1.497 4 M HN 0.290 nan 8.290 nan 0.000 0.456 5 K N 1.828 122.243 120.400 0.025 0.000 2.213 5 K HA 0.277 4.597 4.320 0.000 0.000 0.270 5 K C -0.157 176.464 176.600 0.035 0.000 1.002 5 K CA -0.500 55.800 56.287 0.022 0.000 0.868 5 K CB 1.078 33.578 32.500 -0.001 0.000 1.093 5 K HN 0.705 nan 8.250 nan 0.000 0.454 6 T N -0.080 114.503 114.554 0.048 0.000 2.867 6 T HA -0.075 4.275 4.350 0.000 0.000 0.297 6 T C 0.451 175.175 174.700 0.039 0.000 0.989 6 T CA -0.400 61.735 62.100 0.059 0.000 1.159 6 T CB 0.245 69.153 68.868 0.065 0.000 0.928 6 T HN 0.454 nan 8.240 nan 0.000 0.538 7 H N 4.097 123.149 119.070 -0.030 0.000 3.432 7 H HA 0.094 4.650 4.556 -0.000 0.000 0.252 7 H C 1.029 176.320 175.328 -0.063 0.000 1.397 7 H CA -0.316 55.710 56.048 -0.038 0.000 1.549 7 H CB 0.231 29.974 29.762 -0.032 0.000 1.699 7 H HN 0.596 nan 8.280 nan 0.000 0.523 8 K N 3.001 123.365 120.400 -0.061 0.000 2.173 8 K HA -0.125 4.195 4.320 0.000 0.000 0.207 8 K C 2.034 178.656 176.600 0.038 0.000 1.046 8 K CA 1.118 57.379 56.287 -0.044 0.000 0.929 8 K CB -0.500 31.953 32.500 -0.078 0.000 0.720 8 K HN 0.716 nan 8.250 nan 0.000 0.453 9 G N 0.587 109.462 108.800 0.124 0.000 2.448 9 G HA2 -0.166 3.794 3.960 0.000 0.000 0.219 9 G HA3 -0.166 3.794 3.960 0.000 0.000 0.219 9 G C 1.615 176.630 174.900 0.192 0.000 1.127 9 G CA 1.045 46.269 45.100 0.206 0.000 0.766 9 G HN 0.398 nan 8.290 nan 0.000 0.552 10 A N 0.653 123.621 122.820 0.247 0.000 1.850 10 A HA 0.175 4.495 4.320 0.000 0.000 0.212 10 A C 2.139 179.691 177.584 -0.052 0.000 1.208 10 A CA 1.711 53.723 52.037 -0.041 0.000 0.609 10 A CB -0.425 18.465 19.000 -0.183 0.000 0.860 10 A HN 0.269 nan 8.150 nan 0.000 0.448 11 K N 0.225 120.582 120.400 -0.071 0.000 2.286 11 K HA -0.155 4.165 4.320 0.000 0.000 0.203 11 K C 1.393 177.920 176.600 -0.122 0.000 1.045 11 K CA 1.428 57.622 56.287 -0.156 0.000 0.935 11 K CB -0.136 32.170 32.500 -0.324 0.000 0.737 11 K HN 0.398 nan 8.250 nan 0.000 0.460 12 K N 0.125 120.481 120.400 -0.074 0.000 2.555 12 K HA -0.086 4.234 4.320 0.000 0.000 0.193 12 K C 1.214 177.787 176.600 -0.044 0.000 1.032 12 K CA 0.760 57.014 56.287 -0.054 0.000 1.004 12 K CB 0.181 32.663 32.500 -0.031 0.000 0.804 12 K HN 0.318 nan 8.250 nan 0.000 0.496 13 R N -1.627 118.841 120.500 -0.053 0.000 2.526 13 R HA 0.214 4.554 4.340 0.000 0.000 0.346 13 R C -0.350 175.906 176.300 -0.074 0.000 0.926 13 R CA -0.273 55.796 56.100 -0.052 0.000 1.147 13 R CB 0.625 30.901 30.300 -0.041 0.000 1.629 13 R HN -0.176 nan 8.270 nan 0.000 0.516 14 V N 1.338 121.203 119.914 -0.082 0.000 3.049 14 V HA 0.447 4.567 4.120 0.000 0.000 0.309 14 V C -1.491 174.558 176.094 -0.075 0.000 1.148 14 V CA -0.853 61.390 62.300 -0.095 0.000 0.990 14 V CB 2.839 34.600 31.823 -0.103 0.000 1.039 14 V HN 0.230 nan 8.190 nan 0.000 0.430 15 K N 3.121 123.479 120.400 -0.071 0.000 2.371 15 K HA 0.674 4.994 4.320 0.000 0.000 0.251 15 K C -1.477 175.104 176.600 -0.032 0.000 0.934 15 K CA -0.397 55.868 56.287 -0.038 0.000 0.798 15 K CB 1.989 34.471 32.500 -0.031 0.000 1.204 15 K HN 0.630 nan 8.250 nan 0.000 0.427 16 I N 4.275 124.844 120.570 -0.002 0.000 2.312 16 I HA 0.249 4.419 4.170 0.000 0.000 0.290 16 I C -0.276 175.843 176.117 0.004 0.000 1.008 16 I CA -0.239 61.061 61.300 0.000 0.000 1.226 16 I CB 1.185 39.197 38.000 0.019 0.000 1.371 16 I HN 0.889 nan 8.210 nan 0.000 0.468 17 T N 3.919 118.470 114.554 -0.006 0.000 2.918 17 T HA 0.263 4.613 4.350 0.000 0.000 0.302 17 T C 1.374 176.076 174.700 0.003 0.000 1.045 17 T CA -0.034 62.065 62.100 -0.003 0.000 1.114 17 T CB 1.619 70.484 68.868 -0.006 0.000 0.965 17 T HN 0.725 nan 8.240 nan 0.000 0.540 18 A N 2.794 125.617 122.820 0.004 0.000 2.042 18 A HA -0.113 4.207 4.320 0.000 0.000 0.222 18 A C 2.659 180.245 177.584 0.003 0.000 1.167 18 A CA 2.355 54.395 52.037 0.004 0.000 0.649 18 A CB -1.393 17.609 19.000 0.003 0.000 0.809 18 A HN 1.264 nan 8.150 nan 0.000 0.457 19 S N -2.268 113.434 115.700 0.003 0.000 2.395 19 S HA 0.333 4.803 4.470 0.000 0.000 0.225 19 S C 1.445 176.047 174.600 0.003 0.000 1.027 19 S CA 1.520 59.722 58.200 0.003 0.000 0.965 19 S CB -0.139 63.063 63.200 0.004 0.000 0.812 19 S HN 1.778 nan 8.310 nan 0.000 0.482 20 G N 0.194 108.995 108.800 0.003 0.000 2.834 20 G HA2 -0.018 3.942 3.960 0.000 0.000 0.217 20 G HA3 -0.018 3.942 3.960 0.000 0.000 0.217 20 G C -0.181 174.719 174.900 -0.000 0.000 0.974 20 G CA -0.492 44.609 45.100 0.003 0.000 0.826 20 G HN 0.487 nan 8.290 nan 0.000 0.584 21 K N 0.140 120.539 120.400 -0.003 0.000 2.090 21 K HA 0.663 4.983 4.320 0.000 0.000 0.250 21 K C -0.081 176.506 176.600 -0.021 0.000 1.004 21 K CA -0.566 55.716 56.287 -0.007 0.000 0.919 21 K CB 2.034 34.532 32.500 -0.003 0.000 1.045 21 K HN -0.003 nan 8.250 nan 0.000 0.471 22 V N 2.094 121.987 119.914 -0.035 0.000 2.357 22 V HA 0.235 4.355 4.120 0.000 0.000 0.284 22 V C -0.291 175.738 176.094 -0.109 0.000 1.018 22 V CA -0.920 61.342 62.300 -0.064 0.000 0.841 22 V CB 1.306 33.089 31.823 -0.066 0.000 0.991 22 V HN 0.398 nan 8.190 nan 0.000 0.437 23 V N 4.096 123.938 119.914 -0.120 0.000 2.532 23 V HA 0.927 5.047 4.120 0.000 0.000 0.295 23 V C 0.367 176.312 176.094 -0.248 0.000 1.041 23 V CA -0.008 62.185 62.300 -0.178 0.000 0.926 23 V CB 1.727 33.487 31.823 -0.104 0.000 0.992 23 V HN 1.098 nan 8.190 nan 0.000 0.457 24 A N 5.234 127.797 122.820 -0.428 0.000 2.587 24 A HA 0.828 5.148 4.320 0.000 0.000 0.293 24 A C -0.604 176.741 177.584 -0.399 0.000 1.087 24 A CA -0.811 50.984 52.037 -0.403 0.000 0.692 24 A CB 1.624 20.355 19.000 -0.449 0.000 1.291 24 A HN 0.610 nan 8.150 nan 0.000 0.407 25 M N 1.011 120.512 119.600 -0.165 0.000 2.167 25 M HA 0.228 4.708 4.480 0.000 0.000 0.300 25 M C 0.350 176.755 176.300 0.174 0.000 1.171 25 M CA 0.318 55.613 55.300 -0.007 0.000 1.171 25 M CB -0.059 32.551 32.600 0.017 0.000 1.396 25 M HN 0.529 nan 8.290 nan 0.000 0.466 26 K N 1.389 121.948 120.400 0.263 0.000 2.143 26 K HA 0.323 4.643 4.320 0.000 0.000 0.272 26 K C -0.212 176.502 176.600 0.191 0.000 1.001 26 K CA -0.137 56.355 56.287 0.341 0.000 0.915 26 K CB 0.835 33.454 32.500 0.198 0.000 1.047 26 K HN 0.786 nan 8.250 nan 0.000 0.458 27 T N -2.188 112.467 114.554 0.168 0.000 2.816 27 T HA 0.449 4.799 4.350 0.000 0.000 0.282 27 T C 0.925 175.663 174.700 0.062 0.000 0.993 27 T CA -0.013 62.146 62.100 0.099 0.000 0.994 27 T CB 1.051 69.972 68.868 0.087 0.000 1.025 27 T HN 0.714 nan 8.240 nan 0.000 0.529 28 G N 0.299 109.135 108.800 0.059 0.000 2.165 28 G HA2 -0.206 3.754 3.960 0.000 0.000 0.226 28 G HA3 -0.206 3.754 3.960 0.000 0.000 0.226 28 G C -0.065 174.870 174.900 0.058 0.000 1.035 28 G CA 0.262 45.393 45.100 0.051 0.000 0.744 28 G HN 0.970 nan 8.290 nan 0.000 0.501 29 K N -0.585 119.855 120.400 0.068 0.000 2.950 29 K HA 0.573 4.893 4.320 0.000 0.000 0.199 29 K C 0.578 177.224 176.600 0.077 0.000 1.144 29 K CA -0.891 55.438 56.287 0.069 0.000 0.983 29 K CB 0.335 32.870 32.500 0.058 0.000 1.187 29 K HN 0.082 nan 8.250 nan 0.000 0.595 30 R N 0.642 121.204 120.500 0.103 0.000 2.344 30 R HA 0.079 4.419 4.340 0.000 0.000 0.186 30 R C -0.585 175.830 176.300 0.192 0.000 0.603 30 R CA 0.482 56.648 56.100 0.110 0.000 0.827 30 R CB -0.547 29.797 30.300 0.073 0.000 1.419 30 R HN 0.739 nan 8.270 nan 0.000 0.489 31 H N -1.195 117.898 119.070 0.040 0.000 2.963 31 H HA 0.080 4.636 4.556 -0.000 0.000 0.119 31 H C 1.295 176.647 175.328 0.041 0.000 1.241 31 H CA 1.213 57.282 56.048 0.035 0.000 1.137 31 H CB -0.453 29.321 29.762 0.020 0.000 0.727 31 H HN -0.125 nan 8.280 nan 0.000 0.218 32 L N 1.193 122.358 121.223 -0.097 0.000 2.151 32 L HA -0.138 4.202 4.340 0.000 0.000 0.215 32 L C 0.900 177.738 176.870 -0.052 0.000 1.084 32 L CA 1.973 56.714 54.840 -0.165 0.000 0.764 32 L CB -1.310 40.714 42.059 -0.059 0.000 0.891 32 L HN 0.383 nan 8.230 nan 0.000 0.435 33 N N 0.438 119.176 118.700 0.064 0.000 2.292 33 N HA -0.161 4.579 4.740 0.000 0.000 0.242 33 N C 0.371 176.049 175.510 0.281 0.000 1.243 33 N CA 1.171 54.327 53.050 0.177 0.000 0.851 33 N CB 0.253 38.814 38.487 0.123 0.000 1.093 33 N HN 0.715 nan 8.380 nan 0.000 0.450 34 W N 1.335 122.617 121.300 -0.030 0.000 0.988 34 W HA 0.176 4.836 4.660 0.000 0.000 0.142 34 W C -1.129 175.380 176.519 -0.018 0.000 0.641 34 W CA -0.052 57.277 57.345 -0.027 0.000 0.526 34 W CB -0.579 28.857 29.460 -0.040 0.000 0.660 34 W HN 0.651 nan 8.180 nan 0.000 0.440 35 Q N 1.939 121.500 119.800 -0.398 0.000 3.559 35 Q HA 0.148 4.488 4.340 0.000 0.000 0.168 35 Q C -1.435 174.488 176.000 -0.130 0.000 0.841 35 Q CA 0.122 55.632 55.803 -0.488 0.000 1.207 35 Q CB 0.213 28.408 28.738 -0.906 0.000 1.528 35 Q HN 0.118 nan 8.270 nan 0.000 0.599 36 K N 0.553 120.980 120.400 0.045 0.000 2.123 36 K HA 0.551 4.871 4.320 0.000 0.000 0.248 36 K C 0.347 176.958 176.600 0.018 0.000 0.969 36 K CA -0.361 55.977 56.287 0.085 0.000 0.882 36 K CB 1.422 33.985 32.500 0.106 0.000 1.080 36 K HN 0.538 nan 8.250 nan 0.000 0.441 37 S N -0.086 115.627 115.700 0.021 0.000 2.572 37 S HA -0.029 4.441 4.470 0.000 0.000 0.262 37 S C 1.335 175.935 174.600 -0.000 0.000 1.375 37 S CA 0.132 58.333 58.200 0.001 0.000 0.996 37 S CB 0.645 63.849 63.200 0.007 0.000 0.892 37 S HN 0.761 nan 8.310 nan 0.000 0.562 38 G N 0.877 109.672 108.800 -0.007 0.000 2.408 38 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 38 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 38 G C 1.311 176.213 174.900 0.003 0.000 1.150 38 G CA 0.848 45.946 45.100 -0.004 0.000 0.776 38 G HN 0.825 nan 8.290 nan 0.000 0.542 39 K N 0.224 120.625 120.400 0.002 0.000 2.063 39 K HA -0.125 4.195 4.320 0.000 0.000 0.208 39 K C 2.288 178.893 176.600 0.008 0.000 1.048 39 K CA 1.277 57.566 56.287 0.004 0.000 0.928 39 K CB -0.099 32.402 32.500 0.002 0.000 0.713 39 K HN 0.203 nan 8.250 nan 0.000 0.442 40 E N 0.970 121.177 120.200 0.012 0.000 1.997 40 E HA -0.224 4.126 4.350 0.000 0.000 0.201 40 E C 2.135 178.746 176.600 0.020 0.000 1.011 40 E CA 1.759 58.169 56.400 0.017 0.000 0.847 40 E CB -0.561 29.156 29.700 0.028 0.000 0.787 40 E HN 0.494 nan 8.360 nan 0.000 0.472 41 I N -0.124 120.460 120.570 0.024 0.000 2.236 41 I HA -0.296 3.874 4.170 0.000 0.000 0.249 41 I C 2.361 178.492 176.117 0.024 0.000 1.102 41 I CA 1.684 63.001 61.300 0.028 0.000 1.365 41 I CB -0.445 37.572 38.000 0.027 0.000 1.051 41 I HN -0.042 nan 8.210 nan 0.000 0.420 42 R N 0.612 121.123 120.500 0.018 0.000 2.070 42 R HA -0.143 4.197 4.340 0.000 0.000 0.233 42 R C 2.382 178.695 176.300 0.020 0.000 1.137 42 R CA 2.165 58.275 56.100 0.017 0.000 0.945 42 R CB -0.502 29.805 30.300 0.012 0.000 0.845 42 R HN 0.621 nan 8.270 nan 0.000 0.430 43 Q N 0.116 119.925 119.800 0.016 0.000 2.436 43 Q HA -0.048 4.292 4.340 0.000 0.000 0.209 43 Q C 1.373 177.386 176.000 0.022 0.000 0.965 43 Q CA 0.596 56.408 55.803 0.015 0.000 0.910 43 Q CB 0.226 28.965 28.738 0.003 0.000 0.980 43 Q HN 0.092 nan 8.270 nan 0.000 0.491 44 K N 0.059 120.476 120.400 0.028 0.000 2.459 44 K HA 0.040 4.360 4.320 0.000 0.000 0.193 44 K C 1.776 178.409 176.600 0.056 0.000 1.030 44 K CA 0.640 56.951 56.287 0.041 0.000 1.026 44 K CB 0.042 32.566 32.500 0.040 0.000 0.809 44 K HN 0.269 nan 8.250 nan 0.000 0.504 45 G N 2.207 111.035 108.800 0.047 0.000 2.430 45 G HA2 -0.171 3.789 3.960 0.000 0.000 0.216 45 G HA3 -0.171 3.789 3.960 0.000 0.000 0.216 45 G C 0.928 175.861 174.900 0.056 0.000 1.146 45 G CA -0.007 45.121 45.100 0.047 0.000 0.793 45 G HN 0.355 nan 8.290 nan 0.000 0.537 46 R N 0.448 120.986 120.500 0.063 0.000 3.064 46 R HA 0.404 4.744 4.340 0.000 0.000 0.280 46 R C 0.002 176.371 176.300 0.115 0.000 1.182 46 R CA -0.079 56.066 56.100 0.075 0.000 1.155 46 R CB 0.091 30.435 30.300 0.073 0.000 1.112 46 R HN 0.243 nan 8.270 nan 0.000 0.564 47 K N -0.751 119.724 120.400 0.125 0.000 2.480 47 K HA 0.464 4.784 4.320 0.000 0.000 0.258 47 K C -1.022 175.704 176.600 0.209 0.000 0.990 47 K CA -0.921 55.450 56.287 0.139 0.000 0.857 47 K CB 2.023 34.533 32.500 0.017 0.000 1.384 47 K HN 0.647 nan 8.250 nan 0.000 0.446 48 F N -1.484 118.467 119.950 0.003 0.000 3.205 48 F HA 0.762 5.289 4.527 -0.000 0.000 0.336 48 F C -1.089 174.712 175.800 0.001 0.000 1.255 48 F CA -1.129 56.872 58.000 0.002 0.000 0.998 48 F CB 0.494 39.495 39.000 0.002 0.000 1.531 48 F HN 0.322 nan 8.300 nan 0.000 0.521 49 V N -0.943 119.104 119.914 0.222 0.000 3.130 49 V HA 0.574 4.694 4.120 0.000 0.000 0.310 49 V C -0.803 175.413 176.094 0.203 0.000 1.158 49 V CA -0.765 61.580 62.300 0.075 0.000 1.029 49 V CB 1.512 33.386 31.823 0.084 0.000 1.057 49 V HN 0.944 nan 8.190 nan 0.000 0.436 50 L N 1.291 122.565 121.223 0.084 0.000 2.526 50 L HA 0.845 5.185 4.340 0.000 0.000 0.210 50 L C 1.520 178.442 176.870 0.086 0.000 1.048 50 L CA 1.350 56.261 54.840 0.119 0.000 0.852 50 L CB -0.290 41.796 42.059 0.046 0.000 1.128 50 L HN 1.394 nan 8.230 nan 0.000 0.482 51 A N -0.530 122.320 122.820 0.050 0.000 4.276 51 A HA -0.282 4.038 4.320 0.000 0.000 0.265 51 A C 1.459 179.055 177.584 0.021 0.000 2.293 51 A CA 1.152 53.210 52.037 0.035 0.000 0.772 51 A CB -1.573 17.451 19.000 0.038 0.000 1.111 51 A HN 0.116 nan 8.150 nan 0.000 0.397 52 K N 0.671 121.084 120.400 0.020 0.000 2.078 52 K HA 0.248 4.568 4.320 0.000 0.000 0.203 52 K C -0.963 175.642 176.600 0.007 0.000 1.043 52 K CA 1.438 57.732 56.287 0.012 0.000 0.960 52 K CB -1.270 31.237 32.500 0.011 0.000 0.761 52 K HN 0.460 nan 8.250 nan 0.000 0.448 53 P HA -0.164 nan 4.420 nan 0.000 0.218 53 P C 0.756 178.050 177.300 -0.010 0.000 1.146 53 P CA 1.194 64.294 63.100 -0.001 0.000 0.813 53 P CB 0.126 31.831 31.700 0.008 0.000 0.778 54 E N -0.447 119.751 120.200 -0.004 0.000 2.068 54 E HA -0.266 4.084 4.350 0.000 0.000 0.207 54 E C 1.993 178.584 176.600 -0.016 0.000 1.032 54 E CA 1.622 58.013 56.400 -0.014 0.000 0.839 54 E CB -0.609 29.088 29.700 -0.004 0.000 0.758 54 E HN 0.168 nan 8.360 nan 0.000 0.457 55 A N 0.759 123.575 122.820 -0.008 0.000 2.125 55 A HA -0.216 4.104 4.320 0.000 0.000 0.219 55 A C 1.822 179.399 177.584 -0.011 0.000 1.156 55 A CA 1.226 53.259 52.037 -0.007 0.000 0.671 55 A CB -0.319 18.680 19.000 -0.001 0.000 0.794 55 A HN 0.233 nan 8.150 nan 0.000 0.459 56 E N -0.570 119.620 120.200 -0.016 0.000 2.028 56 E HA -0.155 4.195 4.350 0.000 0.000 0.191 56 E C 2.336 178.915 176.600 -0.036 0.000 0.988 56 E CA 1.004 57.391 56.400 -0.023 0.000 0.799 56 E CB -0.116 29.569 29.700 -0.026 0.000 0.755 56 E HN 0.542 nan 8.360 nan 0.000 0.447 57 R N 0.527 120.997 120.500 -0.050 0.000 2.092 57 R HA -0.067 4.273 4.340 0.000 0.000 0.231 57 R C 2.436 178.711 176.300 -0.041 0.000 1.119 57 R CA 0.792 56.850 56.100 -0.069 0.000 0.970 57 R CB -0.165 30.084 30.300 -0.086 0.000 0.864 57 R HN 0.195 nan 8.270 nan 0.000 0.440 58 I N 1.222 121.776 120.570 -0.025 0.000 2.229 58 I HA -0.361 3.809 4.170 0.000 0.000 0.250 58 I C 1.946 178.064 176.117 0.003 0.000 1.096 58 I CA 1.561 62.857 61.300 -0.008 0.000 1.358 58 I CB -0.637 37.361 38.000 -0.003 0.000 1.047 58 I HN 0.182 nan 8.210 nan 0.000 0.422 59 K N 0.652 121.052 120.400 -0.001 0.000 2.288 59 K HA 0.016 4.336 4.320 0.000 0.000 0.201 59 K C 1.933 178.542 176.600 0.016 0.000 1.048 59 K CA 0.661 56.953 56.287 0.008 0.000 0.956 59 K CB 0.002 32.505 32.500 0.005 0.000 0.746 59 K HN 0.407 nan 8.250 nan 0.000 0.461 60 L N 0.593 121.819 121.223 0.006 0.000 2.599 60 L HA -0.003 4.337 4.340 0.000 0.000 0.230 60 L C 1.402 178.303 176.870 0.052 0.000 1.141 60 L CA 0.241 55.097 54.840 0.027 0.000 0.877 60 L CB -0.086 41.955 42.059 -0.030 0.000 1.009 60 L HN 0.037 nan 8.230 nan 0.000 0.447 61 L N -2.101 119.148 121.223 0.043 0.000 3.194 61 L HA 0.281 4.621 4.340 0.000 0.000 0.183 61 L C 1.399 178.326 176.870 0.094 0.000 1.359 61 L CA -0.291 54.593 54.840 0.073 0.000 1.759 61 L CB -0.376 41.724 42.059 0.068 0.000 1.854 61 L HN -0.141 nan 8.230 nan 0.000 0.906 62 L N -2.276 119.000 121.223 0.088 0.000 3.542 62 L HA -0.316 4.024 4.340 0.000 0.000 0.060 62 L C -1.182 175.730 176.870 0.070 0.000 4.389 62 L CA 1.020 55.900 54.840 0.066 0.000 0.557 62 L CB -2.902 39.184 42.059 0.046 0.000 3.528 62 L HN 0.241 nan 8.230 nan 0.000 0.847 63 P HA -0.124 nan 4.420 nan 0.000 0.222 63 P C 0.344 177.672 177.300 0.047 0.000 1.142 63 P CA 1.531 64.664 63.100 0.056 0.000 0.788 63 P CB 0.007 31.749 31.700 0.070 0.000 0.767 64 Y N 0.000 120.303 120.300 0.004 0.000 2.660 64 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 64 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 64 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 64 Y HN 0.000 nan 8.280 nan 0.000 0.758