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 2wdj_1_8 DATA FIRST_RESID 2 DATA SEQUENCE PKMKTHKGAK KRVKITASGK VVAMKTGKRH LNWQKSGKEI RQKGRKFVLA DATA SEQUENCE KPEAERIKLL LPYE 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 0.000 177.305 177.300 0.008 0.000 1.155 2 P CA 0.000 63.104 63.100 0.006 0.000 0.800 2 P CB 0.000 31.703 31.700 0.005 0.000 0.726 3 K N 2.413 122.818 120.400 0.009 0.000 2.811 3 K HA -0.155 4.165 4.320 -0.000 0.000 0.291 3 K C 0.059 176.667 176.600 0.013 0.000 0.979 3 K CA 0.626 56.920 56.287 0.011 0.000 1.044 3 K CB -0.285 32.221 32.500 0.010 0.000 1.159 3 K HN 0.419 nan 8.250 nan 0.000 0.453 4 M N 3.979 123.589 119.600 0.017 0.000 2.252 4 M HA -0.019 4.461 4.480 -0.000 0.000 0.329 4 M C 0.473 176.787 176.300 0.025 0.000 1.101 4 M CA 0.989 56.302 55.300 0.021 0.000 1.117 4 M CB 0.423 33.038 32.600 0.025 0.000 1.563 4 M HN 0.361 nan 8.290 nan 0.000 0.445 5 K N 1.438 121.852 120.400 0.025 0.000 2.156 5 K HA 0.253 4.572 4.320 -0.000 0.000 0.271 5 K C -0.002 176.623 176.600 0.041 0.000 0.995 5 K CA -0.525 55.776 56.287 0.024 0.000 0.890 5 K CB 1.004 33.508 32.500 0.008 0.000 1.073 5 K HN 0.659 nan 8.250 nan 0.000 0.454 6 T N -0.014 114.569 114.554 0.049 0.000 2.799 6 T HA -0.043 4.307 4.350 -0.000 0.000 0.296 6 T C 0.372 175.120 174.700 0.081 0.000 0.947 6 T CA -0.554 61.593 62.100 0.078 0.000 1.141 6 T CB 0.256 69.181 68.868 0.096 0.000 0.891 6 T HN 0.491 nan 8.240 nan 0.000 0.533 7 H N 3.536 122.611 119.070 0.009 0.000 3.342 7 H HA 0.078 4.634 4.556 -0.000 0.000 0.237 7 H C 0.813 176.143 175.328 0.003 0.000 1.044 7 H CA 0.047 56.096 56.048 0.001 0.000 1.436 7 H CB 0.467 30.222 29.762 -0.012 0.000 1.569 7 H HN 0.676 nan 8.280 nan 0.000 0.507 8 K N 3.130 123.473 120.400 -0.095 0.000 2.209 8 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 8 K C 2.188 178.809 176.600 0.036 0.000 1.048 8 K CA 1.019 57.297 56.287 -0.014 0.000 0.940 8 K CB -0.204 32.268 32.500 -0.046 0.000 0.729 8 K HN 0.778 nan 8.250 nan 0.000 0.451 9 G N -0.209 108.571 108.800 -0.033 0.000 2.422 9 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 9 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 9 G C 1.509 176.580 174.900 0.284 0.000 1.140 9 G CA 0.881 46.084 45.100 0.171 0.000 0.775 9 G HN 0.375 nan 8.290 nan 0.000 0.545 10 A N 0.858 123.943 122.820 0.443 0.000 1.843 10 A HA 0.125 4.445 4.320 -0.000 0.000 0.213 10 A C 2.166 179.770 177.584 0.035 0.000 1.202 10 A CA 1.881 53.966 52.037 0.079 0.000 0.607 10 A CB -0.533 18.404 19.000 -0.105 0.000 0.847 10 A HN 0.307 nan 8.150 nan 0.000 0.445 11 K N 0.314 120.743 120.400 0.048 0.000 2.107 11 K HA -0.252 4.068 4.320 -0.000 0.000 0.211 11 K C 1.651 178.283 176.600 0.053 0.000 1.049 11 K CA 2.041 58.337 56.287 0.015 0.000 0.927 11 K CB -0.227 32.340 32.500 0.111 0.000 0.714 11 K HN 0.446 nan 8.250 nan 0.000 0.452 12 K N 0.002 120.441 120.400 0.066 0.000 2.515 12 K HA -0.120 4.200 4.320 -0.000 0.000 0.196 12 K C 1.159 177.785 176.600 0.042 0.000 1.038 12 K CA 1.116 57.437 56.287 0.057 0.000 0.967 12 K CB 0.025 32.555 32.500 0.050 0.000 0.780 12 K HN 0.376 nan 8.250 nan 0.000 0.483 13 R N -0.645 119.872 120.500 0.028 0.000 2.582 13 R HA 0.241 4.581 4.340 -0.000 0.000 0.453 13 R C -0.943 175.357 176.300 0.001 0.000 0.969 13 R CA -0.323 55.788 56.100 0.018 0.000 1.113 13 R CB 0.676 30.988 30.300 0.020 0.000 1.507 13 R HN -0.076 nan 8.270 nan 0.000 0.587 14 V N 0.935 120.841 119.914 -0.014 0.000 2.851 14 V HA 0.306 4.426 4.120 -0.000 0.000 0.290 14 V C -1.728 174.330 176.094 -0.061 0.000 1.330 14 V CA -0.730 61.549 62.300 -0.035 0.000 0.944 14 V CB 2.307 34.092 31.823 -0.063 0.000 1.090 14 V HN 0.370 nan 8.190 nan 0.000 0.436 15 K N 6.061 126.454 120.400 -0.013 0.000 2.164 15 K HA 0.668 4.988 4.320 -0.000 0.000 0.258 15 K C -0.890 175.708 176.600 -0.004 0.000 0.951 15 K CA -0.704 55.592 56.287 0.015 0.000 0.844 15 K CB 1.917 34.472 32.500 0.092 0.000 1.099 15 K HN 0.768 nan 8.250 nan 0.000 0.435 16 I N 3.243 123.809 120.570 -0.006 0.000 2.437 16 I HA 0.259 4.429 4.170 -0.000 0.000 0.298 16 I C 0.215 176.383 176.117 0.086 0.000 0.984 16 I CA -0.216 61.089 61.300 0.008 0.000 1.214 16 I CB 1.632 39.611 38.000 -0.035 0.000 1.365 16 I HN 0.914 nan 8.210 nan 0.000 0.469 17 T N 3.300 117.890 114.554 0.061 0.000 2.902 17 T HA 0.515 4.865 4.350 -0.000 0.000 0.287 17 T C 1.083 175.816 174.700 0.056 0.000 1.048 17 T CA 0.018 62.160 62.100 0.070 0.000 0.941 17 T CB 1.136 70.049 68.868 0.075 0.000 1.432 17 T HN 0.678 nan 8.240 nan 0.000 0.586 18 A N 0.274 123.123 122.820 0.048 0.000 1.929 18 A HA 0.113 4.433 4.320 -0.000 0.000 0.216 18 A C 2.475 180.070 177.584 0.018 0.000 1.176 18 A CA 1.439 53.496 52.037 0.035 0.000 0.628 18 A CB -1.286 17.733 19.000 0.033 0.000 0.816 18 A HN 0.732 nan 8.150 nan 0.000 0.444 19 S N -1.408 114.298 115.700 0.010 0.000 2.555 19 S HA 0.291 4.761 4.470 -0.000 0.000 0.230 19 S C 1.379 175.958 174.600 -0.035 0.000 0.978 19 S CA 0.945 59.136 58.200 -0.014 0.000 0.934 19 S CB -0.102 63.083 63.200 -0.026 0.000 0.766 19 S HN 1.636 nan 8.310 nan 0.000 0.533 20 G N 1.498 110.283 108.800 -0.025 0.000 2.131 20 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.223 20 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.223 20 G C -0.179 174.677 174.900 -0.075 0.000 0.990 20 G CA -0.301 44.777 45.100 -0.035 0.000 0.671 20 G HN 0.456 nan 8.290 nan 0.000 0.521 21 K N -0.185 120.158 120.400 -0.094 0.000 2.154 21 K HA 0.604 4.924 4.320 -0.000 0.000 0.264 21 K C 0.149 176.706 176.600 -0.071 0.000 1.008 21 K CA -0.638 55.547 56.287 -0.169 0.000 0.937 21 K CB 2.113 34.444 32.500 -0.283 0.000 1.002 21 K HN 0.031 nan 8.250 nan 0.000 0.469 22 V N 2.750 122.622 119.914 -0.069 0.000 2.398 22 V HA 0.260 4.380 4.120 -0.000 0.000 0.286 22 V C -0.433 175.699 176.094 0.064 0.000 1.026 22 V CA -0.852 61.438 62.300 -0.016 0.000 0.868 22 V CB 1.519 33.316 31.823 -0.044 0.000 0.982 22 V HN 0.434 nan 8.190 nan 0.000 0.443 23 V N 3.949 123.906 119.914 0.072 0.000 2.540 23 V HA 0.934 5.054 4.120 -0.000 0.000 0.302 23 V C 0.237 176.364 176.094 0.055 0.000 1.035 23 V CA -0.290 62.072 62.300 0.104 0.000 0.873 23 V CB 1.430 33.323 31.823 0.116 0.000 0.992 23 V HN 1.043 nan 8.190 nan 0.000 0.428 24 A N 4.998 127.848 122.820 0.050 0.000 2.530 24 A HA 0.954 5.274 4.320 -0.000 0.000 0.288 24 A C -0.427 177.173 177.584 0.027 0.000 1.172 24 A CA -0.870 51.185 52.037 0.029 0.000 0.733 24 A CB 1.581 20.592 19.000 0.019 0.000 1.320 24 A HN 0.600 nan 8.150 nan 0.000 0.419 25 M N 0.359 119.971 119.600 0.021 0.000 1.878 25 M HA 0.315 4.795 4.480 -0.000 0.000 0.236 25 M C 0.030 176.340 176.300 0.016 0.000 1.315 25 M CA 0.181 55.491 55.300 0.018 0.000 0.986 25 M CB -0.149 32.462 32.600 0.019 0.000 1.324 25 M HN 0.447 nan 8.290 nan 0.000 0.474 26 K N 1.680 122.088 120.400 0.014 0.000 2.240 26 K HA 0.291 4.611 4.320 -0.000 0.000 0.271 26 K C -0.544 176.068 176.600 0.020 0.000 1.018 26 K CA -0.203 56.092 56.287 0.013 0.000 0.874 26 K CB 0.714 33.218 32.500 0.006 0.000 1.098 26 K HN 0.805 nan 8.250 nan 0.000 0.458 27 T N -1.316 113.251 114.554 0.022 0.000 2.919 27 T HA 0.475 4.825 4.350 -0.000 0.000 0.302 27 T C 0.989 175.708 174.700 0.031 0.000 1.031 27 T CA 0.283 62.400 62.100 0.029 0.000 1.127 27 T CB 1.121 70.005 68.868 0.028 0.000 0.952 27 T HN 0.722 nan 8.240 nan 0.000 0.540 28 G N 2.098 110.924 108.800 0.042 0.000 2.273 28 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.162 28 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.162 28 G C 0.165 175.092 174.900 0.045 0.000 1.006 28 G CA -0.009 45.115 45.100 0.040 0.000 0.704 28 G HN 1.127 nan 8.290 nan 0.000 0.487 29 K N -0.580 119.854 120.400 0.057 0.000 2.761 29 K HA 0.446 4.766 4.320 -0.000 0.000 0.196 29 K C 1.225 177.876 176.600 0.085 0.000 1.134 29 K CA -0.738 55.586 56.287 0.060 0.000 1.082 29 K CB 0.327 32.851 32.500 0.039 0.000 0.768 29 K HN -0.007 nan 8.250 nan 0.000 0.475 30 R N 1.118 121.691 120.500 0.122 0.000 2.240 30 R HA 0.002 4.342 4.340 -0.000 0.000 0.203 30 R C 0.767 177.195 176.300 0.212 0.000 1.011 30 R CA 1.310 57.486 56.100 0.127 0.000 1.007 30 R CB -0.114 30.237 30.300 0.086 0.000 0.911 30 R HN 0.721 nan 8.270 nan 0.000 0.468 31 H N -3.355 115.737 119.070 0.036 0.000 3.652 31 H HA 0.055 4.611 4.556 -0.000 0.000 0.262 31 H C 1.096 176.461 175.328 0.062 0.000 1.104 31 H CA -0.355 55.719 56.048 0.045 0.000 1.182 31 H CB -0.324 29.457 29.762 0.032 0.000 1.756 31 H HN -0.119 nan 8.280 nan 0.000 0.867 32 L N 1.833 122.965 121.223 -0.152 0.000 2.043 32 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 32 L C 0.505 177.366 176.870 -0.016 0.000 1.075 32 L CA 1.315 56.056 54.840 -0.164 0.000 0.752 32 L CB -1.326 40.716 42.059 -0.028 0.000 0.891 32 L HN 0.304 nan 8.230 nan 0.000 0.432 33 N N -1.137 117.589 118.700 0.043 0.000 2.181 33 N HA -0.148 4.592 4.740 -0.000 0.000 0.251 33 N C 0.561 176.196 175.510 0.209 0.000 1.234 33 N CA 1.119 54.225 53.050 0.093 0.000 0.835 33 N CB 0.125 38.653 38.487 0.069 0.000 1.082 33 N HN 0.519 nan 8.380 nan 0.000 0.460 34 W N 0.722 122.004 121.300 -0.031 0.000 0.954 34 W HA -0.006 4.654 4.660 0.000 0.000 0.137 34 W C -1.526 174.981 176.519 -0.019 0.000 0.596 34 W CA -0.049 57.281 57.345 -0.025 0.000 0.452 34 W CB 0.196 29.634 29.460 -0.037 0.000 0.579 34 W HN 0.559 nan 8.180 nan 0.000 0.418 35 Q N 2.419 121.873 119.800 -0.576 0.000 2.869 35 Q HA 0.296 4.636 4.340 -0.000 0.000 0.213 35 Q C -1.782 173.966 176.000 -0.421 0.000 0.762 35 Q CA -0.237 55.066 55.803 -0.834 0.000 1.065 35 Q CB 0.403 28.107 28.738 -1.723 0.000 1.594 35 Q HN 0.144 nan 8.270 nan 0.000 0.503 36 K N 1.093 121.363 120.400 -0.217 0.000 2.498 36 K HA 0.494 4.814 4.320 -0.000 0.000 0.254 36 K C -0.472 176.066 176.600 -0.103 0.000 0.933 36 K CA -0.787 55.437 56.287 -0.105 0.000 0.806 36 K CB 1.990 34.469 32.500 -0.036 0.000 1.301 36 K HN 0.619 nan 8.250 nan 0.000 0.432 37 S N 0.115 115.768 115.700 -0.078 0.000 2.559 37 S HA -0.028 4.442 4.470 -0.000 0.000 0.282 37 S C 1.401 175.969 174.600 -0.054 0.000 1.336 37 S CA 0.063 58.224 58.200 -0.066 0.000 1.037 37 S CB 0.679 63.851 63.200 -0.047 0.000 0.853 37 S HN 0.859 nan 8.310 nan 0.000 0.523 38 G N 1.151 109.920 108.800 -0.050 0.000 2.475 38 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 38 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 38 G C 1.227 176.109 174.900 -0.030 0.000 1.125 38 G CA 1.016 46.092 45.100 -0.040 0.000 0.755 38 G HN 0.841 nan 8.290 nan 0.000 0.565 39 K N 0.188 120.571 120.400 -0.029 0.000 2.103 39 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 39 K C 2.240 178.828 176.600 -0.020 0.000 1.048 39 K CA 1.384 57.657 56.287 -0.023 0.000 0.930 39 K CB -0.059 32.428 32.500 -0.022 0.000 0.716 39 K HN 0.258 nan 8.250 nan 0.000 0.444 40 E N 0.955 121.142 120.200 -0.021 0.000 1.998 40 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 40 E C 2.169 178.763 176.600 -0.010 0.000 0.994 40 E CA 1.579 57.971 56.400 -0.014 0.000 0.835 40 E CB -0.527 29.164 29.700 -0.015 0.000 0.786 40 E HN 0.371 nan 8.360 nan 0.000 0.467 41 I N 0.966 121.529 120.570 -0.012 0.000 2.113 41 I HA -0.362 3.808 4.170 -0.000 0.000 0.242 41 I C 2.892 179.004 176.117 -0.007 0.000 1.057 41 I CA 1.878 63.174 61.300 -0.006 0.000 1.314 41 I CB -0.714 37.279 38.000 -0.011 0.000 1.022 41 I HN 0.091 nan 8.210 nan 0.000 0.408 42 R N 1.523 122.016 120.500 -0.013 0.000 2.112 42 R HA -0.216 4.124 4.340 -0.000 0.000 0.242 42 R C 1.624 177.917 176.300 -0.012 0.000 1.137 42 R CA 1.808 57.900 56.100 -0.013 0.000 0.944 42 R CB -0.337 29.953 30.300 -0.016 0.000 0.857 42 R HN 0.499 nan 8.270 nan 0.000 0.435 43 Q N 0.818 120.610 119.800 -0.013 0.000 2.383 43 Q HA -0.024 4.316 4.340 -0.000 0.000 0.210 43 Q C -0.675 175.318 176.000 -0.012 0.000 0.891 43 Q CA 0.492 56.286 55.803 -0.015 0.000 0.985 43 Q CB 0.226 28.954 28.738 -0.016 0.000 1.409 43 Q HN 0.001 nan 8.270 nan 0.000 0.391 44 K N 0.190 120.585 120.400 -0.009 0.000 2.762 44 K HA 0.277 4.597 4.320 -0.000 0.000 0.180 44 K C -0.075 176.522 176.600 -0.005 0.000 1.067 44 K CA -0.200 56.085 56.287 -0.004 0.000 0.973 44 K CB 1.076 33.578 32.500 0.004 0.000 1.290 44 K HN 0.294 nan 8.250 nan 0.000 0.604 45 G N 0.281 109.073 108.800 -0.013 0.000 2.945 45 G HA2 0.371 4.331 3.960 -0.000 0.000 0.156 45 G HA3 0.371 4.331 3.960 -0.000 0.000 0.156 45 G C 0.066 174.959 174.900 -0.012 0.000 1.375 45 G CA -0.355 44.737 45.100 -0.014 0.000 1.039 45 G HN 0.320 nan 8.290 nan 0.000 0.586 46 R N -0.582 119.907 120.500 -0.018 0.000 2.271 46 R HA 0.634 4.974 4.340 -0.000 0.000 0.175 46 R C -0.347 175.938 176.300 -0.026 0.000 1.055 46 R CA -0.028 56.067 56.100 -0.009 0.000 1.336 46 R CB 0.326 30.627 30.300 0.003 0.000 1.733 46 R HN 0.731 nan 8.270 nan 0.000 0.565 47 K N -1.360 119.030 120.400 -0.017 0.000 3.423 47 K HA 0.056 4.376 4.320 -0.000 0.000 0.374 47 K C -1.404 175.270 176.600 0.124 0.000 1.110 47 K CA -0.679 55.585 56.287 -0.038 0.000 0.868 47 K CB -0.133 32.356 32.500 -0.018 0.000 1.445 47 K HN 0.253 nan 8.250 nan 0.000 0.454 48 F N 0.366 120.314 119.950 -0.004 0.000 2.291 48 F HA 0.705 5.232 4.527 -0.000 0.000 0.305 48 F C 0.390 176.184 175.800 -0.009 0.000 1.171 48 F CA -0.471 57.526 58.000 -0.006 0.000 1.090 48 F CB 1.730 40.728 39.000 -0.005 0.000 1.436 48 F HN 0.428 nan 8.300 nan 0.000 0.509 49 V N 0.337 120.362 119.914 0.186 0.000 3.108 49 V HA 0.544 4.664 4.120 -0.000 0.000 0.287 49 V C -1.849 174.252 176.094 0.011 0.000 1.436 49 V CA -0.943 61.400 62.300 0.073 0.000 1.001 49 V CB 1.351 33.194 31.823 0.034 0.000 1.141 49 V HN 0.564 nan 8.190 nan 0.000 0.443 50 L N 2.876 124.099 121.223 0.001 0.000 2.393 50 L HA 1.048 5.388 4.340 -0.000 0.000 0.260 50 L C 0.742 177.597 176.870 -0.025 0.000 1.002 50 L CA 0.874 55.696 54.840 -0.030 0.000 0.818 50 L CB 1.666 43.712 42.059 -0.022 0.000 1.369 50 L HN 2.553 nan 8.230 nan 0.000 0.412 51 A N 2.263 125.062 122.820 -0.035 0.000 1.344 51 A HA -0.362 3.958 4.320 -0.000 0.000 0.222 51 A C 1.703 179.269 177.584 -0.031 0.000 0.391 51 A CA 1.852 53.872 52.037 -0.029 0.000 1.096 51 A CB -1.877 17.112 19.000 -0.019 0.000 1.468 51 A HN 0.751 nan 8.150 nan 0.000 0.722 52 K N 0.483 120.867 120.400 -0.027 0.000 2.097 52 K HA 0.007 4.327 4.320 -0.000 0.000 0.206 52 K C -0.577 175.997 176.600 -0.044 0.000 1.049 52 K CA 2.005 58.273 56.287 -0.032 0.000 0.933 52 K CB -0.814 31.671 32.500 -0.025 0.000 0.717 52 K HN 0.724 nan 8.250 nan 0.000 0.442 53 P HA -0.077 nan 4.420 nan 0.000 0.222 53 P C 0.353 177.615 177.300 -0.062 0.000 1.153 53 P CA 1.064 64.130 63.100 -0.058 0.000 0.798 53 P CB 0.251 31.916 31.700 -0.057 0.000 0.796 54 E N 0.111 120.278 120.200 -0.055 0.000 2.265 54 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 54 E C 2.067 178.639 176.600 -0.047 0.000 0.996 54 E CA 1.280 57.650 56.400 -0.050 0.000 0.832 54 E CB -0.342 29.333 29.700 -0.043 0.000 0.756 54 E HN 0.273 nan 8.360 nan 0.000 0.491 55 A N 0.412 123.201 122.820 -0.050 0.000 1.901 55 A HA -0.044 4.276 4.320 -0.000 0.000 0.210 55 A C 1.976 179.517 177.584 -0.071 0.000 1.208 55 A CA 0.620 52.625 52.037 -0.053 0.000 0.644 55 A CB -0.204 18.766 19.000 -0.050 0.000 0.863 55 A HN 0.066 nan 8.150 nan 0.000 0.454 56 E N 0.630 120.780 120.200 -0.083 0.000 2.108 56 E HA -0.241 4.109 4.350 -0.000 0.000 0.203 56 E C 2.119 178.654 176.600 -0.110 0.000 1.022 56 E CA 1.942 58.276 56.400 -0.110 0.000 0.823 56 E CB -0.269 29.370 29.700 -0.102 0.000 0.744 56 E HN 0.569 nan 8.360 nan 0.000 0.456 57 R N -0.384 120.063 120.500 -0.088 0.000 2.081 57 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 57 R C 2.265 178.532 176.300 -0.054 0.000 1.131 57 R CA 1.321 57.375 56.100 -0.077 0.000 0.960 57 R CB -0.372 29.893 30.300 -0.058 0.000 0.856 57 R HN 0.253 nan 8.270 nan 0.000 0.436 58 I N 1.496 122.039 120.570 -0.045 0.000 2.623 58 I HA -0.267 3.903 4.170 -0.000 0.000 0.261 58 I C 1.595 177.700 176.117 -0.021 0.000 1.204 58 I CA 1.570 62.853 61.300 -0.027 0.000 1.444 58 I CB -0.571 37.413 38.000 -0.026 0.000 1.094 58 I HN 0.221 nan 8.210 nan 0.000 0.451 59 K N 0.206 120.581 120.400 -0.041 0.000 2.323 59 K HA 0.166 4.486 4.320 -0.000 0.000 0.197 59 K C 0.822 177.428 176.600 0.009 0.000 1.043 59 K CA 0.255 56.531 56.287 -0.019 0.000 0.997 59 K CB 0.374 32.828 32.500 -0.077 0.000 0.807 59 K HN 0.250 nan 8.250 nan 0.000 0.497 60 L N 3.029 124.235 121.223 -0.029 0.000 2.783 60 L HA 0.146 4.486 4.340 -0.000 0.000 0.235 60 L C 0.613 177.511 176.870 0.047 0.000 1.260 60 L CA -0.455 54.379 54.840 -0.010 0.000 1.184 60 L CB -0.018 41.928 42.059 -0.190 0.000 1.472 60 L HN 0.003 nan 8.230 nan 0.000 0.426 61 L N -0.129 121.126 121.223 0.053 0.000 1.938 61 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 61 L C 2.032 178.944 176.870 0.070 0.000 1.085 61 L CA 1.452 56.322 54.840 0.051 0.000 0.760 61 L CB -0.990 41.092 42.059 0.038 0.000 0.888 61 L HN 0.243 nan 8.230 nan 0.000 0.433 62 L N 0.377 121.640 121.223 0.068 0.000 2.131 62 L HA -0.005 4.335 4.340 -0.000 0.000 0.210 62 L C -1.203 175.719 176.870 0.087 0.000 1.092 62 L CA 0.193 55.070 54.840 0.062 0.000 0.759 62 L CB -1.864 40.224 42.059 0.048 0.000 0.903 62 L HN 0.384 nan 8.230 nan 0.000 0.435 63 P HA 0.201 nan 4.420 nan 0.000 0.285 63 P C -0.767 176.773 177.300 0.401 0.000 1.269 63 P CA -0.281 62.963 63.100 0.241 0.000 0.844 63 P CB 1.118 33.047 31.700 0.382 0.000 1.094 64 Y N -2.492 117.814 120.300 0.010 0.000 3.344 64 Y HA 0.015 4.565 4.550 -0.000 0.000 0.383 64 Y C 0.929 176.832 175.900 0.004 0.000 1.088 64 Y CA 1.566 59.670 58.100 0.008 0.000 1.269 64 Y CB -2.047 36.419 38.460 0.009 0.000 0.992 64 Y HN 0.867 nan 8.280 nan 0.000 0.533 65 E N 0.000 120.317 120.200 0.195 0.000 2.725 65 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 65 E CA 0.000 nan 56.400 nan 0.000 0.976 65 E CB 0.000 nan 29.700 nan 0.000 0.812 65 E HN 0.000 nan 8.360 nan 0.000 0.440