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 1ca5_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKVKFKYKGE EKEVDTSKIK KVWRVGKMVS FTYDDNGKTG RGAVSEKDAP DATA SEQUENCE KELLDMLARA EREKK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.056 176.094 -0.063 0.000 1.182 2 V CA 0.000 62.271 62.300 -0.048 0.000 1.235 2 V CB 0.000 31.795 31.823 -0.047 0.000 1.184 3 K N 0.952 121.317 120.400 -0.058 0.000 2.385 3 K HA 0.857 5.156 4.320 -0.036 0.000 0.248 3 K C -1.077 175.488 176.600 -0.058 0.000 0.955 3 K CA -0.544 55.704 56.287 -0.064 0.000 0.816 3 K CB 2.519 34.992 32.500 -0.045 0.000 1.250 3 K HN 1.451 nan 8.250 nan 0.000 0.434 4 V N -0.499 119.380 119.914 -0.058 0.000 2.487 4 V HA 0.548 4.647 4.120 -0.036 0.000 0.298 4 V C -1.049 175.147 176.094 0.169 0.000 1.028 4 V CA -0.833 61.466 62.300 -0.002 0.000 0.860 4 V CB 1.115 32.844 31.823 -0.158 0.000 0.991 4 V HN 0.783 nan 8.190 nan 0.000 0.427 5 K N 5.414 125.911 120.400 0.161 0.000 2.159 5 K HA 0.861 5.159 4.320 -0.036 0.000 0.266 5 K C -0.890 175.877 176.600 0.277 0.000 0.975 5 K CA -0.488 55.871 56.287 0.119 0.000 0.865 5 K CB 1.681 34.189 32.500 0.014 0.000 1.087 5 K HN 0.854 nan 8.250 nan 0.000 0.446 6 F N -1.273 118.712 119.950 0.058 0.000 2.715 6 F HA 0.554 5.062 4.527 -0.032 0.000 0.318 6 F C -1.331 174.525 175.800 0.094 0.000 1.141 6 F CA -1.420 56.636 58.000 0.094 0.000 0.950 6 F CB 1.388 40.491 39.000 0.171 0.000 1.374 6 F HN 0.502 nan 8.300 nan 0.000 0.477 7 K N 0.897 121.490 120.400 0.322 0.000 2.206 7 K HA 0.620 4.918 4.320 -0.036 0.000 0.264 7 K C -2.478 174.364 176.600 0.403 0.000 0.967 7 K CA -0.580 55.841 56.287 0.223 0.000 0.844 7 K CB 1.431 34.011 32.500 0.132 0.000 1.099 7 K HN 0.812 nan 8.250 nan 0.000 0.441 8 Y N 3.989 124.364 120.300 0.124 0.000 2.314 8 Y HA 0.116 4.644 4.550 -0.036 0.000 0.317 8 Y C 0.101 176.042 175.900 0.068 0.000 1.234 8 Y CA -0.255 57.919 58.100 0.123 0.000 1.111 8 Y CB 1.107 39.700 38.460 0.222 0.000 1.283 8 Y HN 0.973 nan 8.280 nan 0.000 0.418 9 K N 2.607 122.954 120.400 -0.089 0.000 4.636 9 K HA -0.236 4.062 4.320 -0.036 0.000 0.209 9 K C 0.550 177.141 176.600 -0.016 0.000 0.939 9 K CA 2.234 58.497 56.287 -0.041 0.000 0.667 9 K CB -1.777 30.746 32.500 0.039 0.000 0.733 9 K HN 1.377 nan 8.250 nan 0.000 0.724 10 G N -0.212 108.593 108.800 0.009 0.000 4.449 10 G HA2 0.072 4.010 3.960 -0.036 0.000 0.195 10 G HA3 0.072 4.010 3.960 -0.036 0.000 0.195 10 G C -0.014 174.882 174.900 -0.007 0.000 0.806 10 G CA 0.413 45.513 45.100 -0.001 0.000 0.774 10 G HN 0.372 nan 8.290 nan 0.000 0.508 11 E N 1.300 121.497 120.200 -0.005 0.000 2.512 11 E HA 0.206 4.534 4.350 -0.036 0.000 0.195 11 E C 0.699 177.270 176.600 -0.048 0.000 1.083 11 E CA 0.627 57.016 56.400 -0.018 0.000 0.873 11 E CB 0.063 29.759 29.700 -0.007 0.000 0.897 11 E HN 0.681 nan 8.360 nan 0.000 0.514 12 E N 0.647 120.808 120.200 -0.066 0.000 8.367 12 E HA -0.213 4.116 4.350 -0.036 0.000 0.467 12 E C -0.929 175.534 176.600 -0.229 0.000 0.968 12 E CA 0.621 56.949 56.400 -0.120 0.000 1.684 12 E CB -0.038 29.612 29.700 -0.083 0.000 0.997 12 E HN -0.015 nan 8.360 nan 0.000 0.275 13 K N 1.536 121.689 120.400 -0.412 0.000 2.556 13 K HA 0.631 4.929 4.320 -0.036 0.000 0.274 13 K C -1.560 174.668 176.600 -0.619 0.000 0.966 13 K CA -0.427 55.477 56.287 -0.639 0.000 0.865 13 K CB 1.645 33.448 32.500 -1.162 0.000 1.444 13 K HN 0.478 nan 8.250 nan 0.000 0.433 14 E N 0.785 120.748 120.200 -0.395 0.000 2.331 14 E HA 0.577 4.905 4.350 -0.036 0.000 0.275 14 E C -1.734 174.811 176.600 -0.091 0.000 0.895 14 E CA -1.167 55.142 56.400 -0.151 0.000 0.753 14 E CB 2.842 32.485 29.700 -0.094 0.000 1.216 14 E HN 0.226 nan 8.360 nan 0.000 0.434 15 V N 1.823 121.727 119.914 -0.017 0.000 2.932 15 V HA 0.236 4.334 4.120 -0.036 0.000 0.307 15 V C -1.564 174.455 176.094 -0.125 0.000 1.147 15 V CA -0.702 61.531 62.300 -0.113 0.000 0.951 15 V CB 2.334 33.974 31.823 -0.306 0.000 1.031 15 V HN 0.685 nan 8.190 nan 0.000 0.426 16 D N 2.994 123.337 120.400 -0.096 0.000 2.425 16 D HA 0.231 4.849 4.640 -0.036 0.000 0.247 16 D C 1.561 177.791 176.300 -0.117 0.000 1.147 16 D CA 0.967 54.918 54.000 -0.083 0.000 0.879 16 D CB 1.859 42.632 40.800 -0.046 0.000 1.179 16 D HN 0.845 nan 8.370 nan 0.000 0.456 17 T N -0.829 113.648 114.554 -0.129 0.000 2.977 17 T HA -0.143 4.186 4.350 -0.036 0.000 0.271 17 T C 1.559 176.202 174.700 -0.095 0.000 1.105 17 T CA 0.910 62.917 62.100 -0.154 0.000 1.116 17 T CB -0.136 68.647 68.868 -0.141 0.000 0.878 17 T HN 0.239 nan 8.240 nan 0.000 0.509 18 S N 1.369 117.033 115.700 -0.060 0.000 2.481 18 S HA 0.114 4.562 4.470 -0.036 0.000 0.231 18 S C 1.501 176.095 174.600 -0.009 0.000 0.996 18 S CA 0.326 58.509 58.200 -0.029 0.000 0.942 18 S CB -0.154 63.034 63.200 -0.019 0.000 0.768 18 S HN 0.524 nan 8.310 nan 0.000 0.520 19 K N 0.657 121.051 120.400 -0.009 0.000 2.437 19 K HA 0.370 4.669 4.320 -0.036 0.000 0.205 19 K C -0.566 176.088 176.600 0.090 0.000 1.026 19 K CA -0.064 56.251 56.287 0.047 0.000 1.153 19 K CB 0.218 32.760 32.500 0.071 0.000 0.863 19 K HN 0.318 nan 8.250 nan 0.000 0.502 20 I N 1.531 122.116 120.570 0.023 0.000 2.306 20 I HA 0.068 4.216 4.170 -0.036 0.000 0.288 20 I C 0.758 176.914 176.117 0.066 0.000 1.036 20 I CA -0.272 61.051 61.300 0.038 0.000 1.221 20 I CB 1.148 39.061 38.000 -0.145 0.000 1.385 20 I HN 0.060 nan 8.210 nan 0.000 0.472 21 K N 5.372 125.841 120.400 0.115 0.000 1.965 21 K HA -0.006 4.292 4.320 -0.036 0.000 0.214 21 K C 0.209 176.882 176.600 0.122 0.000 1.042 21 K CA 1.038 57.384 56.287 0.099 0.000 0.950 21 K CB 0.032 32.587 32.500 0.092 0.000 0.733 21 K HN 0.397 nan 8.250 nan 0.000 0.441 22 K N 1.275 121.788 120.400 0.188 0.000 2.259 22 K HA 0.460 4.758 4.320 -0.036 0.000 0.252 22 K C -0.765 176.037 176.600 0.337 0.000 0.936 22 K CA -0.636 55.810 56.287 0.265 0.000 0.810 22 K CB 2.368 35.050 32.500 0.304 0.000 1.143 22 K HN -0.129 nan 8.250 nan 0.000 0.427 23 V N 2.411 122.514 119.914 0.316 0.000 2.656 23 V HA 0.657 4.755 4.120 -0.036 0.000 0.307 23 V C -1.340 174.969 176.094 0.360 0.000 1.051 23 V CA -0.546 61.880 62.300 0.210 0.000 0.893 23 V CB 1.285 33.166 31.823 0.097 0.000 0.999 23 V HN 1.025 nan 8.190 nan 0.000 0.426 24 W N 3.221 124.549 121.300 0.047 0.000 2.989 24 W HA 0.725 5.384 4.660 -0.001 0.000 0.344 24 W C -1.366 175.166 176.519 0.022 0.000 1.233 24 W CA -1.085 56.274 57.345 0.024 0.000 1.187 24 W CB 1.305 30.772 29.460 0.011 0.000 1.443 24 W HN 0.481 nan 8.180 nan 0.000 0.573 25 R N 1.773 122.422 120.500 0.248 0.000 2.295 25 R HA 0.623 4.941 4.340 -0.036 0.000 0.324 25 R C -1.632 174.788 176.300 0.200 0.000 0.968 25 R CA -0.683 55.487 56.100 0.116 0.000 0.837 25 R CB 1.547 31.902 30.300 0.092 0.000 1.133 25 R HN 0.536 nan 8.270 nan 0.000 0.450 26 V N 5.743 125.717 119.914 0.101 0.000 2.284 26 V HA 0.396 4.495 4.120 -0.036 0.000 0.274 26 V C 1.033 177.166 176.094 0.065 0.000 1.023 26 V CA 0.250 62.630 62.300 0.134 0.000 0.808 26 V CB 0.424 32.324 31.823 0.128 0.000 1.035 26 V HN 1.172 nan 8.190 nan 0.000 0.445 27 G N 5.677 114.515 108.800 0.064 0.000 2.574 27 G HA2 -0.310 3.628 3.960 -0.036 0.000 0.301 27 G HA3 -0.310 3.628 3.960 -0.036 0.000 0.301 27 G C 0.376 175.293 174.900 0.029 0.000 1.166 27 G CA 0.609 45.734 45.100 0.041 0.000 0.971 27 G HN 0.646 nan 8.290 nan 0.000 0.542 28 K N 0.335 120.746 120.400 0.018 0.000 2.861 28 K HA 0.565 4.864 4.320 -0.036 0.000 0.210 28 K C 0.308 176.909 176.600 0.002 0.000 1.112 28 K CA 0.051 56.345 56.287 0.012 0.000 1.076 28 K CB 0.896 33.403 32.500 0.012 0.000 0.853 28 K HN 0.541 nan 8.250 nan 0.000 0.463 29 M N 0.201 119.795 119.600 -0.009 0.000 2.530 29 M HA 0.404 4.862 4.480 -0.036 0.000 0.307 29 M C -1.535 174.718 176.300 -0.079 0.000 1.161 29 M CA -0.905 54.374 55.300 -0.036 0.000 0.903 29 M CB 1.805 34.384 32.600 -0.036 0.000 1.711 29 M HN -0.180 nan 8.290 nan 0.000 0.451 30 V N 2.620 122.471 119.914 -0.105 0.000 2.435 30 V HA 0.580 4.678 4.120 -0.036 0.000 0.290 30 V C -0.362 175.534 176.094 -0.330 0.000 1.030 30 V CA -0.465 61.740 62.300 -0.158 0.000 0.881 30 V CB 1.451 33.247 31.823 -0.045 0.000 0.983 30 V HN 0.896 nan 8.190 nan 0.000 0.445 31 S N 4.387 119.680 115.700 -0.678 0.000 2.513 31 S HA 0.936 5.384 4.470 -0.036 0.000 0.299 31 S C -1.030 172.826 174.600 -1.240 0.000 1.087 31 S CA -0.490 57.038 58.200 -1.119 0.000 1.012 31 S CB 1.049 63.404 63.200 -1.409 0.000 1.044 31 S HN 0.644 nan 8.310 nan 0.000 0.485 32 F N 0.112 119.557 119.950 -0.842 0.000 2.686 32 F HA 0.791 5.294 4.527 -0.039 0.000 0.311 32 F C -0.456 175.191 175.800 -0.255 0.000 1.128 32 F CA -0.930 56.770 58.000 -0.501 0.000 0.946 32 F CB 1.032 39.839 39.000 -0.321 0.000 1.336 32 F HN 0.475 nan 8.300 nan 0.000 0.457 33 T N -0.497 114.193 114.554 0.226 0.000 2.908 33 T HA 0.824 5.153 4.350 -0.036 0.000 0.290 33 T C -1.126 173.729 174.700 0.259 0.000 1.034 33 T CA -0.377 61.810 62.100 0.145 0.000 1.010 33 T CB 2.185 71.123 68.868 0.116 0.000 1.068 33 T HN 1.275 nan 8.240 nan 0.000 0.481 34 Y N -0.755 119.609 120.300 0.107 0.000 3.133 34 Y HA 0.778 5.307 4.550 -0.036 0.000 0.279 34 Y C -0.473 175.469 175.900 0.070 0.000 1.930 34 Y CA -0.789 57.362 58.100 0.085 0.000 1.059 34 Y CB -0.094 38.423 38.460 0.094 0.000 1.966 34 Y HN 0.888 nan 8.280 nan 0.000 0.435 35 D N -0.488 120.089 120.400 0.295 0.000 7.203 35 D HA -0.162 4.456 4.640 -0.036 0.000 0.324 35 D C -0.974 175.382 176.300 0.093 0.000 2.597 35 D CA 1.435 55.538 54.000 0.172 0.000 1.714 35 D CB -0.397 40.358 40.800 -0.075 0.000 1.143 35 D HN 1.066 nan 8.370 nan 0.000 1.213 36 D N -0.961 119.478 120.400 0.065 0.000 1.874 36 D HA -0.127 4.491 4.640 -0.036 0.000 0.411 36 D C 1.043 177.364 176.300 0.034 0.000 1.282 36 D CA 0.637 54.663 54.000 0.045 0.000 1.161 36 D CB -1.060 39.772 40.800 0.053 0.000 2.504 36 D HN 0.518 nan 8.370 nan 0.000 0.334 37 N N 1.688 120.413 118.700 0.043 0.000 2.381 37 N HA 0.063 4.782 4.740 -0.036 0.000 0.182 37 N C 1.188 176.715 175.510 0.029 0.000 1.025 37 N CA 1.464 54.535 53.050 0.034 0.000 0.888 37 N CB 0.186 38.696 38.487 0.039 0.000 0.965 37 N HN 0.340 nan 8.380 nan 0.000 0.438 38 G N -0.469 108.349 108.800 0.030 0.000 3.107 38 G HA2 0.413 4.351 3.960 -0.036 0.000 0.232 38 G HA3 0.413 4.351 3.960 -0.036 0.000 0.232 38 G C -0.855 174.042 174.900 -0.005 0.000 1.339 38 G CA -0.929 44.181 45.100 0.017 0.000 1.033 38 G HN 0.155 nan 8.290 nan 0.000 0.567 39 K N -0.703 119.687 120.400 -0.017 0.000 2.181 39 K HA 0.332 4.630 4.320 -0.036 0.000 0.239 39 K C -0.023 176.525 176.600 -0.087 0.000 1.073 39 K CA 0.206 56.471 56.287 -0.036 0.000 0.839 39 K CB 0.022 32.507 32.500 -0.026 0.000 1.116 39 K HN 0.236 nan 8.250 nan 0.000 0.518 40 T N 1.098 115.593 114.554 -0.099 0.000 2.723 40 T HA 0.224 4.553 4.350 -0.036 0.000 0.297 40 T C 0.183 174.710 174.700 -0.289 0.000 0.925 40 T CA -0.459 61.542 62.100 -0.164 0.000 1.030 40 T CB 0.437 69.249 68.868 -0.093 0.000 0.905 40 T HN 0.591 nan 8.240 nan 0.000 0.502 41 G N 3.524 111.956 108.800 -0.612 0.000 2.539 41 G HA2 0.548 4.486 3.960 -0.036 0.000 0.258 41 G HA3 0.548 4.486 3.960 -0.036 0.000 0.258 41 G C -0.435 174.006 174.900 -0.766 0.000 1.202 41 G CA -0.618 43.933 45.100 -0.916 0.000 0.851 41 G HN 0.632 nan 8.290 nan 0.000 0.556 42 R N -0.351 119.836 120.500 -0.522 0.000 2.686 42 R HA 0.681 5.000 4.340 -0.036 0.000 0.283 42 R C -0.221 175.544 176.300 -0.891 0.000 0.978 42 R CA -0.575 55.153 56.100 -0.621 0.000 0.897 42 R CB 2.561 32.456 30.300 -0.674 0.000 1.192 42 R HN 0.825 nan 8.270 nan 0.000 0.457 43 G N 0.129 108.237 108.800 -1.153 0.000 2.649 43 G HA2 0.748 4.686 3.960 -0.036 0.000 0.290 43 G HA3 0.748 4.686 3.960 -0.036 0.000 0.290 43 G C -1.930 172.036 174.900 -1.557 0.000 1.426 43 G CA -0.374 43.936 45.100 -1.316 0.000 0.794 43 G HN 0.677 nan 8.290 nan 0.000 0.483 44 A N -1.146 121.179 122.820 -0.826 0.000 2.604 44 A HA 0.959 5.258 4.320 -0.036 0.000 0.295 44 A C -0.736 176.782 177.584 -0.109 0.000 1.067 44 A CA -0.028 51.707 52.037 -0.503 0.000 0.683 44 A CB 1.507 20.329 19.000 -0.297 0.000 1.281 44 A HN 2.341 nan 8.150 nan 0.000 0.407 45 V N -1.204 118.698 119.914 -0.020 0.000 3.159 45 V HA 0.867 4.966 4.120 -0.036 0.000 0.308 45 V C -0.007 176.101 176.094 0.024 0.000 1.190 45 V CA -0.568 61.772 62.300 0.066 0.000 1.037 45 V CB 1.336 33.241 31.823 0.136 0.000 1.060 45 V HN 1.248 nan 8.190 nan 0.000 0.437 46 S N 0.633 116.352 115.700 0.032 0.000 2.568 46 S HA 0.113 4.561 4.470 -0.036 0.000 0.282 46 S C 0.876 175.483 174.600 0.011 0.000 1.338 46 S CA 0.551 58.761 58.200 0.017 0.000 1.045 46 S CB 0.808 64.020 63.200 0.020 0.000 0.873 46 S HN 1.030 nan 8.310 nan 0.000 0.516 47 E N 1.574 121.776 120.200 0.004 0.000 2.285 47 E HA -0.141 4.187 4.350 -0.036 0.000 0.194 47 E C 1.754 178.357 176.600 0.005 0.000 0.997 47 E CA 0.933 57.334 56.400 0.002 0.000 0.845 47 E CB 0.031 29.732 29.700 0.001 0.000 0.782 47 E HN 0.733 nan 8.360 nan 0.000 0.491 48 K N 0.167 120.571 120.400 0.007 0.000 2.005 48 K HA -0.071 4.227 4.320 -0.036 0.000 0.206 48 K C 0.930 177.534 176.600 0.008 0.000 1.044 48 K CA 1.388 57.680 56.287 0.007 0.000 0.942 48 K CB -0.147 32.357 32.500 0.008 0.000 0.727 48 K HN -0.047 nan 8.250 nan 0.000 0.439 49 D N 1.863 122.270 120.400 0.012 0.000 2.346 49 D HA 0.094 4.713 4.640 -0.036 0.000 0.248 49 D C -0.098 176.211 176.300 0.015 0.000 1.173 49 D CA 0.260 54.268 54.000 0.014 0.000 0.878 49 D CB -0.037 40.776 40.800 0.021 0.000 0.919 49 D HN 0.390 nan 8.370 nan 0.000 0.513 50 A N 2.210 125.036 122.820 0.009 0.000 2.327 50 A HA 0.443 4.742 4.320 -0.036 0.000 0.283 50 A C -2.075 175.501 177.584 -0.013 0.000 1.127 50 A CA -1.225 50.812 52.037 0.001 0.000 0.810 50 A CB 0.398 19.397 19.000 -0.003 0.000 1.066 50 A HN -0.061 nan 8.150 nan 0.000 0.492 51 P HA 0.104 nan 4.420 nan 0.000 0.271 51 P C 0.306 177.584 177.300 -0.036 0.000 1.220 51 P CA -0.217 62.864 63.100 -0.032 0.000 0.768 51 P CB 1.102 32.773 31.700 -0.047 0.000 0.848 52 K N 3.221 123.605 120.400 -0.027 0.000 2.163 52 K HA -0.287 4.011 4.320 -0.036 0.000 0.210 52 K C 1.841 178.423 176.600 -0.031 0.000 1.048 52 K CA 2.296 58.569 56.287 -0.024 0.000 0.928 52 K CB -0.427 32.062 32.500 -0.018 0.000 0.716 52 K HN 0.350 nan 8.250 nan 0.000 0.459 53 E N 0.254 120.429 120.200 -0.041 0.000 2.058 53 E HA -0.187 4.142 4.350 -0.036 0.000 0.194 53 E C 1.824 178.387 176.600 -0.061 0.000 0.997 53 E CA 1.479 57.849 56.400 -0.049 0.000 0.801 53 E CB -0.528 29.137 29.700 -0.058 0.000 0.746 53 E HN 0.336 nan 8.360 nan 0.000 0.450 54 L N -0.175 120.998 121.223 -0.084 0.000 2.042 54 L HA -0.121 4.198 4.340 -0.036 0.000 0.210 54 L C 2.039 178.876 176.870 -0.055 0.000 1.076 54 L CA 1.443 56.221 54.840 -0.103 0.000 0.749 54 L CB -0.683 41.289 42.059 -0.144 0.000 0.893 54 L HN 0.238 nan 8.230 nan 0.000 0.432 55 L N -0.470 120.730 121.223 -0.038 0.000 2.131 55 L HA -0.208 4.111 4.340 -0.036 0.000 0.210 55 L C 2.183 179.046 176.870 -0.012 0.000 1.092 55 L CA 1.492 56.321 54.840 -0.019 0.000 0.759 55 L CB -1.317 40.734 42.059 -0.014 0.000 0.903 55 L HN 0.307 nan 8.230 nan 0.000 0.435 56 D N -1.255 119.134 120.400 -0.019 0.000 2.144 56 D HA -0.149 4.469 4.640 -0.036 0.000 0.200 56 D C 2.351 178.646 176.300 -0.008 0.000 0.978 56 D CA 1.041 55.033 54.000 -0.012 0.000 0.833 56 D CB -0.045 40.745 40.800 -0.017 0.000 0.961 56 D HN 0.294 nan 8.370 nan 0.000 0.470 57 M N -0.345 119.246 119.600 -0.016 0.000 2.200 57 M HA -0.058 4.400 4.480 -0.036 0.000 0.265 57 M C 2.051 178.361 176.300 0.016 0.000 1.066 57 M CA 0.564 55.860 55.300 -0.006 0.000 1.127 57 M CB -0.040 32.544 32.600 -0.027 0.000 1.379 57 M HN 0.030 nan 8.290 nan 0.000 0.420 58 L N 0.925 122.156 121.223 0.014 0.000 2.027 58 L HA -0.031 4.287 4.340 -0.036 0.000 0.206 58 L C 2.585 179.478 176.870 0.038 0.000 1.074 58 L CA 2.005 56.867 54.840 0.036 0.000 0.745 58 L CB -0.766 41.307 42.059 0.024 0.000 0.898 58 L HN 0.187 nan 8.230 nan 0.000 0.433 59 A N -0.526 122.308 122.820 0.023 0.000 1.978 59 A HA -0.253 4.045 4.320 -0.036 0.000 0.220 59 A C 2.525 180.123 177.584 0.023 0.000 1.170 59 A CA 1.861 53.911 52.037 0.021 0.000 0.636 59 A CB -0.665 18.342 19.000 0.012 0.000 0.810 59 A HN 0.515 nan 8.150 nan 0.000 0.448 60 R N -0.631 119.882 120.500 0.022 0.000 2.066 60 R HA -0.065 4.253 4.340 -0.036 0.000 0.232 60 R C 2.290 178.609 176.300 0.031 0.000 1.131 60 R CA 1.284 57.397 56.100 0.022 0.000 0.955 60 R CB -0.337 29.974 30.300 0.018 0.000 0.851 60 R HN 0.456 nan 8.270 nan 0.000 0.432 61 A N 0.599 123.447 122.820 0.046 0.000 2.067 61 A HA -0.076 4.222 4.320 -0.036 0.000 0.219 61 A C 1.567 179.186 177.584 0.058 0.000 1.158 61 A CA 1.018 53.092 52.037 0.062 0.000 0.661 61 A CB -0.104 18.956 19.000 0.099 0.000 0.801 61 A HN 0.252 nan 8.150 nan 0.000 0.452 62 E N -0.078 120.153 120.200 0.051 0.000 2.481 62 E HA -0.017 4.312 4.350 -0.036 0.000 0.195 62 E C 1.509 178.127 176.600 0.031 0.000 1.047 62 E CA 0.441 56.868 56.400 0.046 0.000 0.867 62 E CB -0.040 29.686 29.700 0.043 0.000 0.858 62 E HN 0.696 nan 8.360 nan 0.000 0.513 63 R N 0.961 121.477 120.500 0.026 0.000 2.404 63 R HA 0.099 4.417 4.340 -0.036 0.000 0.237 63 R C 0.447 176.756 176.300 0.016 0.000 0.907 63 R CA -0.120 55.991 56.100 0.018 0.000 1.063 63 R CB 0.313 30.622 30.300 0.015 0.000 1.134 63 R HN 0.172 nan 8.270 nan 0.000 0.529 64 E N 2.341 122.552 120.200 0.019 0.000 2.452 64 E HA 0.015 4.344 4.350 -0.036 0.000 0.261 64 E C -0.812 175.794 176.600 0.009 0.000 0.987 64 E CA -0.162 56.246 56.400 0.014 0.000 0.926 64 E CB 0.548 30.258 29.700 0.018 0.000 0.934 64 E HN -0.348 nan 8.360 nan 0.000 0.452 65 K N 2.948 123.351 120.400 0.006 0.000 2.416 65 K HA 0.027 4.325 4.320 -0.036 0.000 0.283 65 K C -0.667 175.932 176.600 -0.001 0.000 1.037 65 K CA 0.342 56.630 56.287 0.002 0.000 0.995 65 K CB 0.350 32.851 32.500 0.001 0.000 0.938 65 K HN 0.740 nan 8.250 nan 0.000 0.475 66 K N 0.000 120.398 120.400 -0.003 0.000 0.000 66 K HA 0.000 4.298 4.320 -0.036 0.000 0.000 66 K CA 0.000 56.281 56.287 -0.009 0.000 0.000 66 K CB 0.000 32.493 32.500 -0.011 0.000 0.000 66 K HN 0.000 nan 8.250 nan 0.000 0.000