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 3d5d_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 0.000 177.307 177.300 0.012 0.000 1.155 2 P CA 0.000 63.106 63.100 0.010 0.000 0.800 2 P CB 0.000 31.705 31.700 0.008 0.000 0.726 3 K N 2.509 122.917 120.400 0.014 0.000 6.536 3 K HA -0.076 4.244 4.320 -0.000 0.000 0.703 3 K C 0.423 177.035 176.600 0.021 0.000 1.892 3 K CA 0.202 56.500 56.287 0.018 0.000 1.651 3 K CB -0.388 32.122 32.500 0.017 0.000 1.852 3 K HN 0.439 nan 8.250 nan 0.000 0.324 4 M N 2.899 122.514 119.600 0.024 0.000 2.240 4 M HA -0.044 4.436 4.480 -0.000 0.000 0.346 4 M C 0.627 176.945 176.300 0.031 0.000 1.236 4 M CA 1.196 56.513 55.300 0.028 0.000 0.986 4 M CB -0.180 32.440 32.600 0.032 0.000 1.786 4 M HN 0.245 nan 8.290 nan 0.000 0.457 5 K N 2.419 122.837 120.400 0.030 0.000 2.281 5 K HA 0.228 4.548 4.320 -0.000 0.000 0.272 5 K C -0.045 176.575 176.600 0.032 0.000 1.048 5 K CA -0.367 55.935 56.287 0.025 0.000 0.898 5 K CB 0.741 33.249 32.500 0.013 0.000 1.128 5 K HN 0.724 nan 8.250 nan 0.000 0.460 6 T N 0.160 114.732 114.554 0.031 0.000 2.822 6 T HA -0.116 4.234 4.350 -0.000 0.000 0.288 6 T C 0.485 175.195 174.700 0.015 0.000 0.991 6 T CA -0.256 61.859 62.100 0.026 0.000 1.176 6 T CB 0.111 68.976 68.868 -0.004 0.000 0.951 6 T HN 0.448 nan 8.240 nan 0.000 0.526 7 H N 4.491 123.537 119.070 -0.040 0.000 3.432 7 H HA 0.058 4.614 4.556 -0.000 0.000 0.252 7 H C 1.049 176.338 175.328 -0.064 0.000 1.397 7 H CA -0.230 55.794 56.048 -0.041 0.000 1.549 7 H CB 0.313 30.058 29.762 -0.029 0.000 1.699 7 H HN 0.615 nan 8.280 nan 0.000 0.523 8 K N 3.432 123.693 120.400 -0.231 0.000 2.034 8 K HA -0.149 4.171 4.320 -0.000 0.000 0.214 8 K C 2.175 178.696 176.600 -0.132 0.000 1.051 8 K CA 1.263 57.443 56.287 -0.177 0.000 0.931 8 K CB -0.811 31.589 32.500 -0.166 0.000 0.715 8 K HN 0.746 nan 8.250 nan 0.000 0.446 9 G N 1.100 109.747 108.800 -0.255 0.000 2.547 9 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.221 9 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.221 9 G C 1.699 176.693 174.900 0.158 0.000 1.140 9 G CA 1.711 46.789 45.100 -0.036 0.000 0.760 9 G HN 0.446 nan 8.290 nan 0.000 0.583 10 A N 0.255 123.315 122.820 0.401 0.000 1.897 10 A HA 0.089 4.409 4.320 -0.000 0.000 0.215 10 A C 2.265 179.884 177.584 0.058 0.000 1.181 10 A CA 2.018 54.168 52.037 0.188 0.000 0.620 10 A CB -0.359 18.706 19.000 0.109 0.000 0.821 10 A HN 0.291 nan 8.150 nan 0.000 0.443 11 K N 0.739 121.142 120.400 0.006 0.000 2.057 11 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 11 K C 1.493 178.048 176.600 -0.076 0.000 1.049 11 K CA 1.685 57.909 56.287 -0.106 0.000 0.931 11 K CB -0.314 32.015 32.500 -0.285 0.000 0.714 11 K HN 0.484 nan 8.250 nan 0.000 0.440 12 K N 0.462 120.830 120.400 -0.054 0.000 2.519 12 K HA -0.124 4.196 4.320 -0.000 0.000 0.196 12 K C 1.631 178.224 176.600 -0.011 0.000 1.041 12 K CA 1.147 57.413 56.287 -0.035 0.000 0.954 12 K CB 0.016 32.498 32.500 -0.031 0.000 0.774 12 K HN 0.331 nan 8.250 nan 0.000 0.480 13 R N -1.314 119.187 120.500 0.001 0.000 2.541 13 R HA 0.204 4.544 4.340 -0.000 0.000 0.332 13 R C -0.376 175.932 176.300 0.015 0.000 0.951 13 R CA -0.258 55.848 56.100 0.011 0.000 1.136 13 R CB 0.803 31.118 30.300 0.025 0.000 1.449 13 R HN -0.162 nan 8.270 nan 0.000 0.531 14 V N 1.357 121.278 119.914 0.013 0.000 2.777 14 V HA 0.354 4.474 4.120 -0.000 0.000 0.306 14 V C -1.328 174.781 176.094 0.025 0.000 1.112 14 V CA -0.857 61.458 62.300 0.024 0.000 0.917 14 V CB 2.443 34.288 31.823 0.036 0.000 1.018 14 V HN 0.198 nan 8.190 nan 0.000 0.426 15 K N 3.942 124.364 120.400 0.037 0.000 2.316 15 K HA 0.672 4.992 4.320 -0.000 0.000 0.251 15 K C -0.997 175.640 176.600 0.062 0.000 0.934 15 K CA -0.694 55.628 56.287 0.059 0.000 0.802 15 K CB 2.423 34.961 32.500 0.062 0.000 1.171 15 K HN 0.743 nan 8.250 nan 0.000 0.426 16 I N 3.562 124.179 120.570 0.078 0.000 2.472 16 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 16 I C 0.424 176.573 176.117 0.054 0.000 1.016 16 I CA -0.186 61.154 61.300 0.066 0.000 1.348 16 I CB 1.343 39.386 38.000 0.073 0.000 1.417 16 I HN 0.894 nan 8.210 nan 0.000 0.521 17 T N 3.723 118.303 114.554 0.044 0.000 2.701 17 T HA 0.247 4.597 4.350 -0.000 0.000 0.303 17 T C 1.116 175.833 174.700 0.029 0.000 1.030 17 T CA 0.020 62.141 62.100 0.034 0.000 1.010 17 T CB 1.228 70.115 68.868 0.032 0.000 1.007 17 T HN 0.731 nan 8.240 nan 0.000 0.532 18 A N 0.799 123.632 122.820 0.021 0.000 2.066 18 A HA 0.116 4.436 4.320 -0.000 0.000 0.218 18 A C 2.292 179.885 177.584 0.015 0.000 1.157 18 A CA 1.315 53.362 52.037 0.015 0.000 0.670 18 A CB -1.151 17.855 19.000 0.011 0.000 0.804 18 A HN 1.001 nan 8.150 nan 0.000 0.453 19 S N -1.011 114.699 115.700 0.017 0.000 2.479 19 S HA 0.429 4.899 4.470 -0.000 0.000 0.157 19 S C 1.272 175.883 174.600 0.018 0.000 1.101 19 S CA 0.613 58.822 58.200 0.016 0.000 1.696 19 S CB -0.678 62.531 63.200 0.016 0.000 0.580 19 S HN 0.891 nan 8.310 nan 0.000 0.407 20 G N 0.591 109.403 108.800 0.020 0.000 5.021 20 G HA2 0.435 4.395 3.960 -0.000 0.000 0.254 20 G HA3 0.435 4.395 3.960 -0.000 0.000 0.254 20 G C -0.472 174.442 174.900 0.024 0.000 0.932 20 G CA -0.536 44.577 45.100 0.021 0.000 0.743 20 G HN 0.394 nan 8.290 nan 0.000 0.441 21 K N -0.395 120.022 120.400 0.029 0.000 2.258 21 K HA 0.793 5.113 4.320 -0.000 0.000 0.236 21 K C -1.063 175.563 176.600 0.043 0.000 1.008 21 K CA -0.905 55.403 56.287 0.034 0.000 0.869 21 K CB 3.025 35.547 32.500 0.037 0.000 1.171 21 K HN -0.064 nan 8.250 nan 0.000 0.447 22 V N 1.658 121.604 119.914 0.052 0.000 2.588 22 V HA 0.390 4.510 4.120 -0.000 0.000 0.304 22 V C -0.927 175.224 176.094 0.095 0.000 1.042 22 V CA -0.846 61.491 62.300 0.063 0.000 0.877 22 V CB 1.895 33.750 31.823 0.053 0.000 0.996 22 V HN 0.437 nan 8.190 nan 0.000 0.425 23 V N 3.279 123.247 119.914 0.090 0.000 2.735 23 V HA 0.989 5.109 4.120 -0.000 0.000 0.310 23 V C 0.078 176.217 176.094 0.075 0.000 1.061 23 V CA -0.315 62.046 62.300 0.102 0.000 0.913 23 V CB 1.799 33.652 31.823 0.050 0.000 1.005 23 V HN 1.091 nan 8.190 nan 0.000 0.428 24 A N 4.250 127.105 122.820 0.058 0.000 2.594 24 A HA 0.876 5.196 4.320 -0.000 0.000 0.291 24 A C -0.791 176.576 177.584 -0.361 0.000 1.105 24 A CA -0.811 51.209 52.037 -0.028 0.000 0.694 24 A CB 1.776 20.864 19.000 0.147 0.000 1.291 24 A HN 0.630 nan 8.150 nan 0.000 0.410 25 M N 1.498 120.944 119.600 -0.256 0.000 2.243 25 M HA 0.192 4.672 4.480 -0.000 0.000 0.341 25 M C 0.411 176.454 176.300 -0.428 0.000 1.130 25 M CA -0.100 55.004 55.300 -0.327 0.000 1.162 25 M CB 0.420 32.935 32.600 -0.142 0.000 1.497 25 M HN 0.596 nan 8.290 nan 0.000 0.456 26 K N 2.189 122.327 120.400 -0.436 0.000 2.401 26 K HA 0.095 4.415 4.320 -0.000 0.000 0.278 26 K C 0.051 176.674 176.600 0.038 0.000 1.018 26 K CA 0.129 56.308 56.287 -0.181 0.000 0.981 26 K CB 0.374 32.823 32.500 -0.084 0.000 0.933 26 K HN 0.856 nan 8.250 nan 0.000 0.477 27 T N -1.116 113.547 114.554 0.182 0.000 2.918 27 T HA 0.497 4.847 4.350 -0.000 0.000 0.283 27 T C 0.528 175.287 174.700 0.099 0.000 1.001 27 T CA 0.047 62.225 62.100 0.130 0.000 1.041 27 T CB 1.233 70.190 68.868 0.148 0.000 1.028 27 T HN 0.713 nan 8.240 nan 0.000 0.511 28 G N 1.386 110.235 108.800 0.082 0.000 2.462 28 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.283 28 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.283 28 G C 0.030 174.975 174.900 0.076 0.000 1.043 28 G CA 0.440 45.589 45.100 0.083 0.000 1.300 28 G HN 1.034 nan 8.290 nan 0.000 0.518 29 K N -0.928 119.513 120.400 0.068 0.000 2.567 29 K HA 0.215 4.535 4.320 -0.000 0.000 0.218 29 K C 2.124 178.756 176.600 0.053 0.000 1.440 29 K CA -0.284 56.034 56.287 0.051 0.000 0.995 29 K CB 0.133 32.651 32.500 0.029 0.000 1.186 29 K HN 0.215 nan 8.250 nan 0.000 0.593 30 R N 0.041 120.585 120.500 0.073 0.000 2.015 30 R HA 0.085 4.425 4.340 -0.000 0.000 0.212 30 R C 2.099 178.459 176.300 0.099 0.000 1.304 30 R CA 0.993 57.138 56.100 0.075 0.000 1.040 30 R CB -0.967 29.378 30.300 0.075 0.000 0.915 30 R HN 0.266 nan 8.270 nan 0.000 0.465 31 H N 2.310 121.404 119.070 0.041 0.000 2.261 31 H HA -0.070 4.486 4.556 -0.000 0.000 0.301 31 H C 2.085 177.452 175.328 0.064 0.000 1.067 31 H CA 2.222 58.297 56.048 0.045 0.000 1.297 31 H CB -0.213 29.570 29.762 0.035 0.000 1.377 31 H HN 0.145 nan 8.280 nan 0.000 0.492 32 L N 0.413 121.745 121.223 0.182 0.000 2.137 32 L HA -0.125 4.215 4.340 -0.000 0.000 0.213 32 L C 1.240 178.178 176.870 0.114 0.000 1.085 32 L CA 1.304 56.225 54.840 0.136 0.000 0.760 32 L CB -1.081 41.087 42.059 0.182 0.000 0.893 32 L HN 0.204 nan 8.230 nan 0.000 0.434 33 N N -0.017 118.746 118.700 0.104 0.000 2.292 33 N HA -0.169 4.571 4.740 -0.000 0.000 0.242 33 N C 0.469 176.105 175.510 0.210 0.000 1.243 33 N CA 1.047 54.170 53.050 0.121 0.000 0.851 33 N CB 0.237 38.754 38.487 0.050 0.000 1.093 33 N HN 0.753 nan 8.380 nan 0.000 0.450 34 W N 2.158 123.436 121.300 -0.036 0.000 3.418 34 W HA 0.124 4.784 4.660 0.000 0.000 0.152 34 W C -0.722 175.783 176.519 -0.023 0.000 0.796 34 W CA -0.086 57.236 57.345 -0.038 0.000 1.358 34 W CB 0.385 29.820 29.460 -0.041 0.000 0.546 34 W HN 0.573 nan 8.180 nan 0.000 0.897 35 Q N 2.073 121.117 119.800 -1.260 0.000 4.218 35 Q HA 0.167 4.507 4.340 -0.000 0.000 0.143 35 Q C -1.508 173.938 176.000 -0.924 0.000 0.803 35 Q CA 0.072 55.151 55.803 -1.208 0.000 0.824 35 Q CB 0.292 28.015 28.738 -1.692 0.000 1.548 35 Q HN 0.077 nan 8.270 nan 0.000 0.439 36 K N 0.748 120.879 120.400 -0.449 0.000 2.130 36 K HA 0.433 4.753 4.320 -0.000 0.000 0.268 36 K C 0.248 176.757 176.600 -0.152 0.000 0.983 36 K CA -0.347 55.817 56.287 -0.204 0.000 0.893 36 K CB 1.335 33.797 32.500 -0.064 0.000 1.066 36 K HN 0.463 nan 8.250 nan 0.000 0.450 37 S N 0.764 116.404 115.700 -0.099 0.000 2.553 37 S HA -0.091 4.379 4.470 -0.000 0.000 0.293 37 S C 1.484 176.046 174.600 -0.062 0.000 1.296 37 S CA -0.112 58.044 58.200 -0.075 0.000 1.046 37 S CB 0.553 63.729 63.200 -0.039 0.000 0.810 37 S HN 0.847 nan 8.310 nan 0.000 0.505 38 G N 1.675 110.441 108.800 -0.058 0.000 2.475 38 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.220 38 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.220 38 G C 1.226 176.108 174.900 -0.030 0.000 1.125 38 G CA 1.128 46.200 45.100 -0.045 0.000 0.755 38 G HN 0.856 nan 8.290 nan 0.000 0.565 39 K N 0.301 120.688 120.400 -0.023 0.000 2.002 39 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 39 K C 2.390 178.987 176.600 -0.005 0.000 1.048 39 K CA 1.491 57.772 56.287 -0.011 0.000 0.930 39 K CB -0.174 32.323 32.500 -0.005 0.000 0.714 39 K HN 0.233 nan 8.250 nan 0.000 0.438 40 E N 1.392 121.588 120.200 -0.006 0.000 2.026 40 E HA -0.256 4.094 4.350 -0.000 0.000 0.206 40 E C 2.163 178.763 176.600 0.001 0.000 1.028 40 E CA 2.020 58.422 56.400 0.004 0.000 0.845 40 E CB -0.693 29.008 29.700 0.002 0.000 0.772 40 E HN 0.627 nan 8.360 nan 0.000 0.462 41 I N -0.544 120.018 120.570 -0.013 0.000 2.399 41 I HA -0.270 3.900 4.170 -0.000 0.000 0.254 41 I C 2.711 178.820 176.117 -0.012 0.000 1.146 41 I CA 1.733 63.024 61.300 -0.014 0.000 1.412 41 I CB -0.464 37.518 38.000 -0.030 0.000 1.076 41 I HN -0.007 nan 8.210 nan 0.000 0.432 42 R N 0.869 121.361 120.500 -0.012 0.000 2.055 42 R HA -0.091 4.249 4.340 -0.000 0.000 0.226 42 R C 2.434 178.731 176.300 -0.005 0.000 1.135 42 R CA 1.046 57.139 56.100 -0.011 0.000 0.959 42 R CB -0.124 30.169 30.300 -0.011 0.000 0.854 42 R HN 0.394 nan 8.270 nan 0.000 0.431 43 Q N 0.541 120.343 119.800 0.004 0.000 2.234 43 Q HA -0.128 4.212 4.340 -0.000 0.000 0.206 43 Q C 1.427 177.438 176.000 0.019 0.000 0.980 43 Q CA 1.063 56.876 55.803 0.017 0.000 0.869 43 Q CB 0.063 28.818 28.738 0.028 0.000 0.912 43 Q HN 0.222 nan 8.270 nan 0.000 0.436 44 K N -0.286 120.122 120.400 0.012 0.000 2.426 44 K HA 0.085 4.405 4.320 -0.000 0.000 0.193 44 K C 1.843 178.427 176.600 -0.028 0.000 1.028 44 K CA 0.599 56.891 56.287 0.008 0.000 1.047 44 K CB 0.014 32.527 32.500 0.021 0.000 0.821 44 K HN 0.257 nan 8.250 nan 0.000 0.513 45 G N 2.270 111.052 108.800 -0.030 0.000 2.394 45 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.215 45 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.215 45 G C 0.958 175.816 174.900 -0.070 0.000 1.165 45 G CA 0.128 45.203 45.100 -0.043 0.000 0.784 45 G HN 0.329 nan 8.290 nan 0.000 0.535 46 R N 0.069 120.526 120.500 -0.072 0.000 2.584 46 R HA 0.618 4.958 4.340 -0.000 0.000 0.253 46 R C -0.159 176.020 176.300 -0.200 0.000 1.251 46 R CA -0.464 55.579 56.100 -0.096 0.000 1.129 46 R CB 0.607 30.875 30.300 -0.053 0.000 1.239 46 R HN 0.039 nan 8.270 nan 0.000 0.595 47 K N -0.870 119.399 120.400 -0.220 0.000 2.400 47 K HA 0.536 4.856 4.320 -0.000 0.000 0.249 47 K C -0.761 175.663 176.600 -0.293 0.000 1.069 47 K CA -0.724 55.303 56.287 -0.434 0.000 0.965 47 K CB 0.749 33.084 32.500 -0.276 0.000 1.365 47 K HN 0.501 nan 8.250 nan 0.000 0.539 48 F N -2.528 117.427 119.950 0.007 0.000 2.926 48 F HA 0.448 4.975 4.527 -0.000 0.000 0.321 48 F C -1.124 174.680 175.800 0.006 0.000 1.168 48 F CA -1.528 56.475 58.000 0.006 0.000 0.890 48 F CB -0.354 38.649 39.000 0.005 0.000 1.357 48 F HN 0.122 nan 8.300 nan 0.000 0.468 49 V N 0.969 121.066 119.914 0.304 0.000 3.109 49 V HA 0.542 4.662 4.120 -0.000 0.000 0.317 49 V C 0.208 176.306 176.094 0.007 0.000 1.074 49 V CA -0.623 61.761 62.300 0.140 0.000 1.033 49 V CB 1.568 33.432 31.823 0.069 0.000 1.111 49 V HN 0.810 nan 8.190 nan 0.000 0.458 50 L N 0.922 122.135 121.223 -0.016 0.000 3.520 50 L HA 0.536 4.876 4.340 -0.000 0.000 0.323 50 L C 0.838 177.670 176.870 -0.064 0.000 1.246 50 L CA 0.602 55.387 54.840 -0.091 0.000 1.085 50 L CB 0.381 42.405 42.059 -0.057 0.000 1.477 50 L HN 0.984 nan 8.230 nan 0.000 0.624 51 A N 0.586 123.384 122.820 -0.037 0.000 5.351 51 A HA -0.387 3.933 4.320 -0.000 0.000 0.289 51 A C 1.337 178.908 177.584 -0.022 0.000 2.064 51 A CA 1.861 53.880 52.037 -0.030 0.000 0.716 51 A CB -1.208 17.766 19.000 -0.043 0.000 1.202 51 A HN 0.219 nan 8.150 nan 0.000 0.357 52 K N 1.355 121.739 120.400 -0.026 0.000 1.985 52 K HA 0.019 4.339 4.320 -0.000 0.000 0.210 52 K C -0.636 175.952 176.600 -0.019 0.000 1.047 52 K CA 2.225 58.500 56.287 -0.020 0.000 0.932 52 K CB -1.055 31.433 32.500 -0.021 0.000 0.716 52 K HN 0.652 nan 8.250 nan 0.000 0.439 53 P HA -0.180 nan 4.420 nan 0.000 0.222 53 P C 0.351 177.640 177.300 -0.018 0.000 1.142 53 P CA 1.271 64.356 63.100 -0.026 0.000 0.788 53 P CB 0.038 31.718 31.700 -0.033 0.000 0.767 54 E N 0.358 120.552 120.200 -0.011 0.000 2.118 54 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 54 E C 2.240 178.842 176.600 0.002 0.000 0.992 54 E CA 1.302 57.704 56.400 0.003 0.000 0.804 54 E CB -0.544 29.163 29.700 0.011 0.000 0.741 54 E HN 0.237 nan 8.360 nan 0.000 0.458 55 A N 1.350 124.169 122.820 -0.002 0.000 1.972 55 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 55 A C 1.925 179.507 177.584 -0.005 0.000 1.169 55 A CA 1.397 53.433 52.037 -0.001 0.000 0.635 55 A CB -0.296 18.702 19.000 -0.003 0.000 0.810 55 A HN 0.181 nan 8.150 nan 0.000 0.446 56 E N -0.467 119.726 120.200 -0.013 0.000 2.028 56 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 56 E C 2.321 178.906 176.600 -0.025 0.000 0.984 56 E CA 0.963 57.350 56.400 -0.021 0.000 0.800 56 E CB -0.188 29.494 29.700 -0.031 0.000 0.758 56 E HN 0.573 nan 8.360 nan 0.000 0.448 57 R N 0.612 121.096 120.500 -0.026 0.000 2.127 57 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 57 R C 2.328 178.625 176.300 -0.005 0.000 1.134 57 R CA 0.849 56.931 56.100 -0.029 0.000 0.975 57 R CB -0.277 30.012 30.300 -0.018 0.000 0.865 57 R HN 0.188 nan 8.270 nan 0.000 0.447 58 I N 1.705 122.279 120.570 0.007 0.000 2.264 58 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 58 I C 1.366 177.496 176.117 0.022 0.000 1.111 58 I CA 1.422 62.735 61.300 0.022 0.000 1.382 58 I CB -0.711 37.302 38.000 0.022 0.000 1.060 58 I HN 0.103 nan 8.210 nan 0.000 0.418 59 K N 1.093 121.499 120.400 0.010 0.000 2.743 59 K HA 0.078 4.398 4.320 -0.000 0.000 0.219 59 K C 1.234 177.843 176.600 0.015 0.000 1.003 59 K CA 0.381 56.675 56.287 0.012 0.000 1.156 59 K CB -0.009 32.492 32.500 0.003 0.000 0.932 59 K HN 0.425 nan 8.250 nan 0.000 0.490 60 L N -1.541 119.695 121.223 0.022 0.000 2.678 60 L HA 0.140 4.480 4.340 -0.000 0.000 0.187 60 L C 1.141 178.042 176.870 0.052 0.000 1.073 60 L CA -0.113 54.750 54.840 0.037 0.000 0.883 60 L CB -0.204 41.869 42.059 0.025 0.000 1.501 60 L HN -0.039 nan 8.230 nan 0.000 0.488 61 L N 1.362 122.615 121.223 0.049 0.000 2.777 61 L HA 0.110 4.450 4.340 -0.000 0.000 0.244 61 L C 1.677 178.623 176.870 0.126 0.000 1.235 61 L CA -0.126 54.756 54.840 0.070 0.000 1.062 61 L CB -0.522 41.564 42.059 0.045 0.000 1.340 61 L HN 0.289 nan 8.230 nan 0.000 0.439 62 L N 1.285 122.561 121.223 0.089 0.000 1.955 62 L HA -0.124 4.216 4.340 -0.000 0.000 0.213 62 L C 0.194 177.120 176.870 0.093 0.000 1.072 62 L CA 1.545 56.432 54.840 0.078 0.000 0.755 62 L CB -1.631 40.459 42.059 0.052 0.000 0.888 62 L HN 0.358 nan 8.230 nan 0.000 0.432 63 P HA -0.181 nan 4.420 nan 0.000 0.231 63 P C 0.271 177.643 177.300 0.120 0.000 1.158 63 P CA 1.073 64.225 63.100 0.087 0.000 0.763 63 P CB -0.096 31.653 31.700 0.081 0.000 0.805 64 Y N 0.000 120.309 120.300 0.015 0.000 2.660 64 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 64 Y CA 0.000 58.109 58.100 0.014 0.000 1.940 64 Y CB 0.000 38.471 38.460 0.018 0.000 1.050 64 Y HN 0.000 nan 8.280 nan 0.000 0.758