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 1bf4_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATVKFKYKGE EKEVDISKIK KVWRVGKMIS FTYDEGGGKT GRGAVSEKDA DATA SEQUENCE PKELLQMLEK QKK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.553 177.584 -0.052 0.000 1.274 2 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 2 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 3 T N -1.781 112.742 114.554 -0.052 0.000 2.906 3 T HA 0.735 5.089 4.350 0.007 0.000 0.295 3 T C -0.916 173.750 174.700 -0.057 0.000 1.061 3 T CA -0.631 61.435 62.100 -0.057 0.000 1.000 3 T CB 1.386 70.230 68.868 -0.039 0.000 1.103 3 T HN 1.448 nan 8.240 nan 0.000 0.486 4 V N 2.008 121.887 119.914 -0.058 0.000 2.417 4 V HA 0.565 4.689 4.120 0.007 0.000 0.291 4 V C 0.112 176.309 176.094 0.172 0.000 1.024 4 V CA -0.848 61.444 62.300 -0.014 0.000 0.861 4 V CB 1.376 33.080 31.823 -0.199 0.000 0.985 4 V HN 0.949 nan 8.190 nan 0.000 0.436 5 K N 4.485 124.992 120.400 0.179 0.000 2.182 5 K HA 0.811 5.136 4.320 0.007 0.000 0.262 5 K C -1.302 175.504 176.600 0.343 0.000 0.957 5 K CA -0.453 55.927 56.287 0.154 0.000 0.842 5 K CB 1.527 34.054 32.500 0.044 0.000 1.099 5 K HN 0.651 nan 8.250 nan 0.000 0.438 6 F N -0.586 119.389 119.950 0.043 0.000 2.744 6 F HA 0.431 4.961 4.527 0.006 0.000 0.311 6 F C -1.667 174.184 175.800 0.084 0.000 1.144 6 F CA -1.276 56.770 58.000 0.077 0.000 0.938 6 F CB 0.819 39.902 39.000 0.138 0.000 1.292 6 F HN 0.172 nan 8.300 nan 0.000 0.444 7 K N 1.460 121.972 120.400 0.187 0.000 2.206 7 K HA 0.520 4.844 4.320 0.007 0.000 0.264 7 K C -2.182 174.569 176.600 0.250 0.000 0.967 7 K CA -0.905 55.436 56.287 0.091 0.000 0.844 7 K CB 2.308 34.842 32.500 0.056 0.000 1.099 7 K HN 0.782 nan 8.250 nan 0.000 0.441 8 Y N 1.868 122.197 120.300 0.050 0.000 2.354 8 Y HA 0.119 4.675 4.550 0.010 0.000 0.330 8 Y C -0.735 175.198 175.900 0.054 0.000 1.011 8 Y CA -0.628 57.538 58.100 0.111 0.000 1.099 8 Y CB 1.228 39.826 38.460 0.230 0.000 1.179 8 Y HN 0.630 nan 8.280 nan 0.000 0.442 9 K N 4.537 124.780 120.400 -0.262 0.000 3.278 9 K HA -0.228 4.097 4.320 0.007 0.000 0.270 9 K C 0.839 177.419 176.600 -0.033 0.000 0.955 9 K CA 1.025 57.220 56.287 -0.152 0.000 0.723 9 K CB -1.538 30.916 32.500 -0.076 0.000 1.382 9 K HN 1.312 nan 8.250 nan 0.000 0.461 10 G N -0.292 108.489 108.800 -0.032 0.000 2.166 10 G HA2 -0.311 3.653 3.960 0.007 0.000 0.260 10 G HA3 -0.311 3.653 3.960 0.007 0.000 0.260 10 G C -0.248 174.654 174.900 0.003 0.000 0.986 10 G CA 0.744 45.837 45.100 -0.011 0.000 0.683 10 G HN 0.412 nan 8.290 nan 0.000 0.527 11 E N -0.103 120.108 120.200 0.019 0.000 2.248 11 E HA 0.471 4.825 4.350 0.007 0.000 0.267 11 E C -0.314 176.266 176.600 -0.033 0.000 0.877 11 E CA -0.909 55.494 56.400 0.006 0.000 0.759 11 E CB 1.832 31.549 29.700 0.030 0.000 1.182 11 E HN 0.281 nan 8.360 nan 0.000 0.418 12 E N 2.531 122.692 120.200 -0.066 0.000 2.316 12 E HA 0.143 4.497 4.350 0.007 0.000 0.275 12 E C -0.894 175.574 176.600 -0.219 0.000 1.029 12 E CA -0.188 56.137 56.400 -0.126 0.000 0.871 12 E CB 0.483 30.131 29.700 -0.086 0.000 1.022 12 E HN 0.077 nan 8.360 nan 0.000 0.418 13 K N 3.658 123.793 120.400 -0.442 0.000 2.385 13 K HA 0.452 4.776 4.320 0.007 0.000 0.248 13 K C -0.874 175.394 176.600 -0.552 0.000 0.955 13 K CA -0.741 55.172 56.287 -0.624 0.000 0.816 13 K CB 1.986 33.705 32.500 -1.302 0.000 1.250 13 K HN 0.595 nan 8.250 nan 0.000 0.434 14 E N 1.544 121.550 120.200 -0.324 0.000 2.432 14 E HA 0.255 4.609 4.350 0.007 0.000 0.272 14 E C -1.627 174.912 176.600 -0.101 0.000 0.937 14 E CA -0.398 55.910 56.400 -0.152 0.000 0.812 14 E CB 1.565 31.207 29.700 -0.096 0.000 1.377 14 E HN 0.194 nan 8.360 nan 0.000 0.399 15 V N 3.869 123.753 119.914 -0.049 0.000 2.459 15 V HA 0.176 4.301 4.120 0.007 0.000 0.295 15 V C 0.154 176.193 176.094 -0.091 0.000 1.029 15 V CA -0.822 61.417 62.300 -0.102 0.000 0.874 15 V CB 1.695 33.348 31.823 -0.282 0.000 0.985 15 V HN 0.705 nan 8.190 nan 0.000 0.438 16 D N 3.342 123.705 120.400 -0.062 0.000 2.455 16 D HA 0.063 4.707 4.640 0.007 0.000 0.241 16 D C 1.233 177.484 176.300 -0.081 0.000 1.138 16 D CA 0.098 54.066 54.000 -0.054 0.000 0.877 16 D CB 1.104 41.889 40.800 -0.024 0.000 1.187 16 D HN 0.476 nan 8.370 nan 0.000 0.451 17 I N 2.486 122.999 120.570 -0.094 0.000 2.567 17 I HA -0.282 3.892 4.170 0.007 0.000 0.257 17 I C 2.413 178.483 176.117 -0.077 0.000 1.184 17 I CA 0.638 61.864 61.300 -0.123 0.000 1.451 17 I CB -0.422 37.503 38.000 -0.126 0.000 1.089 17 I HN 0.366 nan 8.210 nan 0.000 0.441 18 S N 0.997 116.671 115.700 -0.042 0.000 2.419 18 S HA -0.135 4.339 4.470 0.007 0.000 0.233 18 S C 1.826 176.429 174.600 0.006 0.000 1.016 18 S CA 0.756 58.947 58.200 -0.016 0.000 0.974 18 S CB -0.196 63.000 63.200 -0.006 0.000 0.786 18 S HN 0.337 nan 8.310 nan 0.000 0.492 19 K N 0.860 121.270 120.400 0.016 0.000 2.418 19 K HA 0.274 4.598 4.320 0.007 0.000 0.195 19 K C 0.382 177.046 176.600 0.107 0.000 1.035 19 K CA -0.101 56.230 56.287 0.073 0.000 1.003 19 K CB -0.353 32.217 32.500 0.117 0.000 0.793 19 K HN 0.418 nan 8.250 nan 0.000 0.494 20 I N 2.389 122.978 120.570 0.032 0.000 2.662 20 I HA -0.060 4.114 4.170 0.007 0.000 0.285 20 I C 1.589 177.755 176.117 0.082 0.000 1.161 20 I CA 0.431 61.755 61.300 0.039 0.000 1.415 20 I CB 0.475 38.393 38.000 -0.137 0.000 1.385 20 I HN 0.097 nan 8.210 nan 0.000 0.552 21 K N 6.140 126.629 120.400 0.148 0.000 2.056 21 K HA 0.071 4.396 4.320 0.007 0.000 0.205 21 K C 0.738 177.422 176.600 0.140 0.000 1.035 21 K CA 0.695 57.058 56.287 0.126 0.000 0.955 21 K CB 0.463 33.038 32.500 0.124 0.000 0.769 21 K HN 0.504 nan 8.250 nan 0.000 0.447 22 K N 0.633 121.161 120.400 0.212 0.000 2.426 22 K HA 0.335 4.659 4.320 0.007 0.000 0.251 22 K C -1.991 174.808 176.600 0.330 0.000 0.941 22 K CA -0.732 55.715 56.287 0.266 0.000 0.808 22 K CB 2.371 35.062 32.500 0.320 0.000 1.265 22 K HN 0.017 nan 8.250 nan 0.000 0.432 23 V N 4.523 124.621 119.914 0.306 0.000 2.841 23 V HA 0.803 4.928 4.120 0.007 0.000 0.310 23 V C -2.212 174.078 176.094 0.326 0.000 1.090 23 V CA -0.370 62.052 62.300 0.203 0.000 0.930 23 V CB 1.273 33.132 31.823 0.061 0.000 1.014 23 V HN 0.919 nan 8.190 nan 0.000 0.425 24 W N 4.577 125.915 121.300 0.064 0.000 3.075 24 W HA 0.767 5.429 4.660 0.003 0.000 0.334 24 W C -1.160 175.381 176.519 0.036 0.000 1.243 24 W CA -1.098 56.269 57.345 0.037 0.000 1.170 24 W CB 1.240 30.715 29.460 0.024 0.000 1.452 24 W HN 0.763 nan 8.180 nan 0.000 0.572 25 R N 1.477 122.095 120.500 0.195 0.000 2.407 25 R HA 0.665 5.009 4.340 0.007 0.000 0.303 25 R C -1.652 174.743 176.300 0.159 0.000 0.981 25 R CA -0.672 55.480 56.100 0.088 0.000 0.905 25 R CB 1.624 31.970 30.300 0.076 0.000 1.099 25 R HN 0.615 nan 8.270 nan 0.000 0.459 26 V N 5.564 125.528 119.914 0.083 0.000 2.383 26 V HA 0.375 4.499 4.120 0.007 0.000 0.264 26 V C 0.881 177.007 176.094 0.053 0.000 1.001 26 V CA 0.149 62.514 62.300 0.108 0.000 0.828 26 V CB 0.210 32.107 31.823 0.124 0.000 1.069 26 V HN 1.199 nan 8.190 nan 0.000 0.451 27 G N 4.299 113.129 108.800 0.050 0.000 2.557 27 G HA2 -0.306 3.659 3.960 0.007 0.000 0.292 27 G HA3 -0.306 3.659 3.960 0.007 0.000 0.292 27 G C 0.751 175.664 174.900 0.021 0.000 1.162 27 G CA 0.683 45.802 45.100 0.032 0.000 0.964 27 G HN 0.550 nan 8.290 nan 0.000 0.541 28 K N 0.263 120.671 120.400 0.013 0.000 2.393 28 K HA 0.341 4.665 4.320 0.007 0.000 0.193 28 K C 1.319 177.917 176.600 -0.003 0.000 1.026 28 K CA 0.160 56.451 56.287 0.006 0.000 1.064 28 K CB 0.361 32.865 32.500 0.007 0.000 0.833 28 K HN 0.469 nan 8.250 nan 0.000 0.521 29 M N 2.110 121.704 119.600 -0.010 0.000 2.188 29 M HA 0.199 4.683 4.480 0.007 0.000 0.357 29 M C -1.039 175.217 176.300 -0.074 0.000 1.204 29 M CA -0.429 54.849 55.300 -0.037 0.000 1.095 29 M CB 0.687 33.264 32.600 -0.038 0.000 1.604 29 M HN -0.163 nan 8.290 nan 0.000 0.464 30 I N 3.949 124.466 120.570 -0.089 0.000 2.307 30 I HA 0.272 4.446 4.170 0.007 0.000 0.289 30 I C -0.040 175.939 176.117 -0.230 0.000 1.021 30 I CA -0.069 61.161 61.300 -0.117 0.000 1.224 30 I CB 0.614 38.590 38.000 -0.039 0.000 1.376 30 I HN 0.634 nan 8.210 nan 0.000 0.470 31 S N 7.067 122.438 115.700 -0.548 0.000 2.549 31 S HA 0.885 5.359 4.470 0.007 0.000 0.297 31 S C -0.662 173.236 174.600 -1.171 0.000 1.115 31 S CA -0.331 57.280 58.200 -0.983 0.000 1.059 31 S CB 0.988 63.433 63.200 -1.258 0.000 1.046 31 S HN 0.390 nan 8.310 nan 0.000 0.506 32 F N -0.098 119.307 119.950 -0.908 0.000 2.741 32 F HA 0.761 5.292 4.527 0.007 0.000 0.313 32 F C -0.496 175.178 175.800 -0.210 0.000 1.153 32 F CA -0.995 56.664 58.000 -0.568 0.000 0.931 32 F CB 0.974 39.774 39.000 -0.333 0.000 1.335 32 F HN 0.497 nan 8.300 nan 0.000 0.460 33 T N -0.718 114.000 114.554 0.273 0.000 2.924 33 T HA 0.830 5.184 4.350 0.007 0.000 0.291 33 T C -1.426 173.514 174.700 0.400 0.000 1.045 33 T CA -0.664 61.581 62.100 0.242 0.000 1.015 33 T CB 2.082 71.072 68.868 0.204 0.000 1.103 33 T HN 1.346 nan 8.240 nan 0.000 0.496 34 Y N -1.534 118.854 120.300 0.147 0.000 2.609 34 Y HA 0.696 5.248 4.550 0.003 0.000 0.336 34 Y C -1.430 174.520 175.900 0.083 0.000 1.129 34 Y CA -1.482 56.693 58.100 0.125 0.000 1.040 34 Y CB 0.599 39.160 38.460 0.168 0.000 1.310 34 Y HN 0.455 nan 8.280 nan 0.000 0.460 35 D N 2.392 122.901 120.400 0.182 0.000 2.351 35 D HA 0.292 4.937 4.640 0.007 0.000 0.251 35 D C -0.475 175.894 176.300 0.116 0.000 1.137 35 D CA 0.116 54.161 54.000 0.076 0.000 0.879 35 D CB 1.369 42.219 40.800 0.083 0.000 1.181 35 D HN 0.691 nan 8.370 nan 0.000 0.448 36 E N -0.028 120.178 120.200 0.011 0.000 2.412 36 E HA 0.610 4.964 4.350 0.007 0.000 0.255 36 E C 0.346 176.966 176.600 0.034 0.000 0.933 36 E CA -1.271 55.157 56.400 0.047 0.000 0.823 36 E CB 1.133 30.814 29.700 -0.032 0.000 1.352 36 E HN 0.362 nan 8.360 nan 0.000 0.406 37 G N -1.144 107.679 108.800 0.039 0.000 2.634 37 G HA2 0.346 4.310 3.960 0.007 0.000 0.255 37 G HA3 0.346 4.310 3.960 0.007 0.000 0.255 37 G C 0.697 175.605 174.900 0.012 0.000 1.205 37 G CA 0.170 45.287 45.100 0.028 0.000 0.884 37 G HN 0.706 nan 8.290 nan 0.000 0.549 38 G N -1.445 107.361 108.800 0.011 0.000 2.179 38 G HA2 0.185 4.149 3.960 0.007 0.000 0.257 38 G HA3 0.185 4.149 3.960 0.007 0.000 0.257 38 G C 1.454 176.355 174.900 0.000 0.000 1.010 38 G CA 1.076 46.179 45.100 0.005 0.000 0.736 38 G HN 2.567 nan 8.290 nan 0.000 0.513 39 G N -1.652 107.149 108.800 0.001 0.000 2.179 39 G HA2 -0.264 3.700 3.960 0.007 0.000 0.257 39 G HA3 -0.264 3.700 3.960 0.007 0.000 0.257 39 G C 0.477 175.369 174.900 -0.013 0.000 1.010 39 G CA 1.301 46.399 45.100 -0.002 0.000 0.736 39 G HN 0.841 nan 8.290 nan 0.000 0.513 40 K N -0.125 120.261 120.400 -0.023 0.000 2.106 40 K HA 0.731 5.055 4.320 0.007 0.000 0.246 40 K C 0.144 176.693 176.600 -0.084 0.000 0.987 40 K CA -0.366 55.894 56.287 -0.046 0.000 0.904 40 K CB 1.178 33.650 32.500 -0.046 0.000 1.071 40 K HN 0.059 nan 8.250 nan 0.000 0.453 41 T N 0.546 115.031 114.554 -0.116 0.000 2.786 41 T HA 0.465 4.820 4.350 0.007 0.000 0.283 41 T C 0.017 174.531 174.700 -0.310 0.000 0.992 41 T CA -0.717 61.273 62.100 -0.184 0.000 0.954 41 T CB 1.426 70.237 68.868 -0.096 0.000 0.934 41 T HN 0.615 nan 8.240 nan 0.000 0.440 42 G N 2.464 110.857 108.800 -0.679 0.000 2.477 42 G HA2 0.682 4.646 3.960 0.007 0.000 0.304 42 G HA3 0.682 4.646 3.960 0.007 0.000 0.304 42 G C -0.613 173.909 174.900 -0.630 0.000 1.175 42 G CA -0.717 43.857 45.100 -0.877 0.000 0.907 42 G HN 0.585 nan 8.290 nan 0.000 0.509 43 R N -1.085 119.165 120.500 -0.417 0.000 2.740 43 R HA 0.705 5.049 4.340 0.007 0.000 0.282 43 R C -0.159 175.783 176.300 -0.596 0.000 0.969 43 R CA -0.417 55.454 56.100 -0.383 0.000 0.918 43 R CB 2.452 32.570 30.300 -0.303 0.000 1.175 43 R HN 0.811 nan 8.270 nan 0.000 0.464 44 G N -0.088 108.124 108.800 -0.979 0.000 2.677 44 G HA2 0.692 4.656 3.960 0.007 0.000 0.291 44 G HA3 0.692 4.656 3.960 0.007 0.000 0.291 44 G C -1.947 171.913 174.900 -1.733 0.000 1.435 44 G CA -0.426 43.801 45.100 -1.455 0.000 0.826 44 G HN 0.666 nan 8.290 nan 0.000 0.491 45 A N -0.655 121.614 122.820 -0.918 0.000 2.547 45 A HA 0.957 5.281 4.320 0.007 0.000 0.297 45 A C -0.593 176.922 177.584 -0.115 0.000 1.056 45 A CA -0.092 51.654 52.037 -0.486 0.000 0.688 45 A CB 1.612 20.449 19.000 -0.271 0.000 1.282 45 A HN 2.310 nan 8.150 nan 0.000 0.400 46 V N -0.985 118.921 119.914 -0.013 0.000 3.130 46 V HA 0.911 5.035 4.120 0.007 0.000 0.310 46 V C 0.151 176.257 176.094 0.020 0.000 1.158 46 V CA -0.334 62.000 62.300 0.057 0.000 1.029 46 V CB 1.312 33.197 31.823 0.103 0.000 1.057 46 V HN 1.537 nan 8.190 nan 0.000 0.436 47 S N 0.223 115.940 115.700 0.028 0.000 2.576 47 S HA 0.180 4.654 4.470 0.007 0.000 0.276 47 S C 1.159 175.763 174.600 0.007 0.000 1.339 47 S CA 0.485 58.693 58.200 0.013 0.000 1.039 47 S CB 0.835 64.046 63.200 0.019 0.000 0.902 47 S HN 1.127 nan 8.310 nan 0.000 0.516 48 E N 3.768 123.968 120.200 -0.000 0.000 2.204 48 E HA -0.202 4.152 4.350 0.007 0.000 0.195 48 E C 1.429 178.028 176.600 -0.001 0.000 0.990 48 E CA 1.114 57.512 56.400 -0.003 0.000 0.821 48 E CB -0.148 29.551 29.700 -0.002 0.000 0.750 48 E HN 0.699 nan 8.360 nan 0.000 0.477 49 K N 0.961 121.363 120.400 0.003 0.000 2.057 49 K HA -0.161 4.163 4.320 0.007 0.000 0.207 49 K C 2.087 178.690 176.600 0.004 0.000 1.049 49 K CA 1.500 57.789 56.287 0.004 0.000 0.931 49 K CB -0.193 32.311 32.500 0.006 0.000 0.714 49 K HN 0.240 nan 8.250 nan 0.000 0.440 50 D N 1.323 121.728 120.400 0.009 0.000 2.088 50 D HA -0.134 4.510 4.640 0.007 0.000 0.196 50 D C 0.086 176.387 176.300 0.001 0.000 0.983 50 D CA 0.937 54.945 54.000 0.013 0.000 0.846 50 D CB -0.131 40.687 40.800 0.030 0.000 0.992 50 D HN 0.078 nan 8.370 nan 0.000 0.448 51 A N 1.872 124.690 122.820 -0.004 0.000 1.910 51 A HA -0.134 4.191 4.320 0.007 0.000 0.339 51 A C -2.163 175.400 177.584 -0.035 0.000 0.767 51 A CA -0.095 51.927 52.037 -0.025 0.000 1.520 51 A CB -0.900 18.085 19.000 -0.025 0.000 0.618 51 A HN 0.247 nan 8.150 nan 0.000 0.216 52 P HA 0.096 nan 4.420 nan 0.000 0.269 52 P C 0.807 178.076 177.300 -0.052 0.000 1.209 52 P CA -0.147 62.922 63.100 -0.052 0.000 0.776 52 P CB 0.554 32.211 31.700 -0.072 0.000 0.876 53 K N 1.387 121.764 120.400 -0.039 0.000 2.147 53 K HA -0.197 4.127 4.320 0.007 0.000 0.205 53 K C 1.779 178.354 176.600 -0.041 0.000 1.049 53 K CA 1.269 57.536 56.287 -0.034 0.000 0.936 53 K CB -0.018 32.468 32.500 -0.024 0.000 0.722 53 K HN 0.555 nan 8.250 nan 0.000 0.446 54 E N 0.880 121.050 120.200 -0.050 0.000 2.077 54 E HA -0.218 4.137 4.350 0.007 0.000 0.193 54 E C 1.973 178.530 176.600 -0.072 0.000 0.989 54 E CA 0.890 57.257 56.400 -0.055 0.000 0.800 54 E CB 0.052 29.715 29.700 -0.061 0.000 0.746 54 E HN 0.106 nan 8.360 nan 0.000 0.452 55 L N 0.753 121.915 121.223 -0.101 0.000 2.027 55 L HA -0.129 4.215 4.340 0.007 0.000 0.206 55 L C 2.154 178.975 176.870 -0.082 0.000 1.074 55 L CA 1.446 56.207 54.840 -0.132 0.000 0.745 55 L CB -0.343 41.596 42.059 -0.200 0.000 0.898 55 L HN 0.197 nan 8.230 nan 0.000 0.433 56 L N -1.042 120.145 121.223 -0.060 0.000 2.131 56 L HA -0.240 4.104 4.340 0.007 0.000 0.210 56 L C 2.591 179.448 176.870 -0.020 0.000 1.092 56 L CA 1.259 56.079 54.840 -0.034 0.000 0.759 56 L CB -0.538 41.505 42.059 -0.027 0.000 0.903 56 L HN 0.404 nan 8.230 nan 0.000 0.435 57 Q N -0.698 119.088 119.800 -0.024 0.000 2.119 57 Q HA -0.184 4.160 4.340 0.007 0.000 0.201 57 Q C 2.337 178.332 176.000 -0.009 0.000 0.972 57 Q CA 1.357 57.151 55.803 -0.015 0.000 0.847 57 Q CB -0.102 28.625 28.738 -0.018 0.000 0.903 57 Q HN 0.524 nan 8.270 nan 0.000 0.433 58 M N 0.134 119.723 119.600 -0.017 0.000 2.159 58 M HA -0.195 4.289 4.480 0.007 0.000 0.263 58 M C 2.100 178.410 176.300 0.016 0.000 1.063 58 M CA 1.249 56.546 55.300 -0.005 0.000 1.110 58 M CB -0.216 32.372 32.600 -0.020 0.000 1.374 58 M HN 0.292 nan 8.290 nan 0.000 0.411 59 L N 0.512 121.745 121.223 0.016 0.000 1.955 59 L HA -0.279 4.066 4.340 0.007 0.000 0.213 59 L C 2.628 179.520 176.870 0.037 0.000 1.072 59 L CA 2.097 56.961 54.840 0.039 0.000 0.755 59 L CB -0.592 41.486 42.059 0.031 0.000 0.888 59 L HN 0.402 nan 8.230 nan 0.000 0.432 60 E N -0.166 120.048 120.200 0.023 0.000 2.118 60 E HA -0.288 4.067 4.350 0.007 0.000 0.195 60 E C 1.737 178.349 176.600 0.020 0.000 0.992 60 E CA 1.409 57.821 56.400 0.021 0.000 0.804 60 E CB -0.309 29.399 29.700 0.012 0.000 0.741 60 E HN 0.491 nan 8.360 nan 0.000 0.458 61 K N 0.009 120.419 120.400 0.017 0.000 2.444 61 K HA 0.057 4.381 4.320 0.007 0.000 0.193 61 K C 1.624 178.237 176.600 0.022 0.000 1.024 61 K CA 0.412 56.708 56.287 0.015 0.000 1.077 61 K CB 0.297 32.802 32.500 0.009 0.000 0.833 61 K HN 0.257 nan 8.250 nan 0.000 0.517 62 Q N -0.401 119.418 119.800 0.032 0.000 2.341 62 Q HA 0.145 4.489 4.340 0.007 0.000 0.173 62 Q C -0.053 175.976 176.000 0.048 0.000 0.659 62 Q CA -0.479 55.349 55.803 0.041 0.000 0.776 62 Q CB 0.677 29.448 28.738 0.055 0.000 1.108 62 Q HN -0.129 nan 8.270 nan 0.000 0.538 63 K N 0.859 121.299 120.400 0.068 0.000 3.130 63 K HA -0.171 4.153 4.320 0.007 0.000 0.282 63 K C -0.819 175.815 176.600 0.057 0.000 1.145 63 K CA 1.152 57.483 56.287 0.073 0.000 0.831 63 K CB -1.035 31.496 32.500 0.052 0.000 1.226 63 K HN 0.306 nan 8.250 nan 0.000 0.478 64 K N 0.000 120.435 120.400 0.059 0.000 2.780 64 K HA 0.000 4.324 4.320 0.007 0.000 0.191 64 K CA 0.000 56.307 56.287 0.033 0.000 0.838 64 K CB 0.000 32.514 32.500 0.023 0.000 1.064 64 K HN 0.000 nan 8.250 nan 0.000 0.543