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 2op8_1_A DATA FIRST_RESID 1 DATA SEQUENCE PYVTVKMLEG RTDEQKRNLV EKVTEAVKET TGASEEKIVV FIEEMRKDHY DATA SEQUENCE AVAGKRLSDM E 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.050 177.300 -0.417 0.000 1.155 1 P CA 0.000 62.983 63.100 -0.194 0.000 0.800 1 P CB 0.000 31.644 31.700 -0.093 0.000 0.726 2 Y N 0.139 120.474 120.300 0.059 0.000 2.334 2 Y HA 0.581 5.131 4.550 0.000 0.000 0.336 2 Y C 0.025 175.998 175.900 0.122 0.000 0.960 2 Y CA -0.877 57.291 58.100 0.113 0.000 1.164 2 Y CB 1.852 40.440 38.460 0.213 0.000 1.155 2 Y HN 0.002 nan 8.280 nan 0.000 0.478 3 V N 3.546 123.569 119.914 0.181 0.000 2.384 3 V HA 0.435 4.555 4.120 0.001 0.000 0.287 3 V C -0.175 176.061 176.094 0.236 0.000 1.020 3 V CA -0.634 61.757 62.300 0.151 0.000 0.850 3 V CB 1.681 33.531 31.823 0.045 0.000 0.987 3 V HN 0.782 nan 8.190 nan 0.000 0.436 4 T N 4.610 119.298 114.554 0.224 0.000 2.779 4 T HA 0.547 4.898 4.350 0.001 0.000 0.280 4 T C -0.359 174.411 174.700 0.116 0.000 0.987 4 T CA -0.346 61.889 62.100 0.224 0.000 0.966 4 T CB 1.543 70.505 68.868 0.157 0.000 0.933 4 T HN 0.337 nan 8.240 nan 0.000 0.442 5 V N 4.390 124.364 119.914 0.099 0.000 2.334 5 V HA 0.426 4.547 4.120 0.001 0.000 0.281 5 V C 0.129 176.239 176.094 0.027 0.000 1.016 5 V CA -0.810 61.518 62.300 0.048 0.000 0.832 5 V CB 1.367 33.210 31.823 0.034 0.000 0.999 5 V HN 0.696 nan 8.190 nan 0.000 0.439 6 K N 7.008 127.407 120.400 -0.002 0.000 2.281 6 K HA 0.774 5.094 4.320 0.001 0.000 0.272 6 K C -0.545 176.007 176.600 -0.080 0.000 1.048 6 K CA -0.397 55.867 56.287 -0.037 0.000 0.898 6 K CB 0.907 33.379 32.500 -0.046 0.000 1.128 6 K HN 0.847 nan 8.250 nan 0.000 0.460 7 M N 2.013 121.562 119.600 -0.085 0.000 2.622 7 M HA 0.413 4.894 4.480 0.001 0.000 0.276 7 M C -1.289 174.943 176.300 -0.112 0.000 1.265 7 M CA -1.131 54.103 55.300 -0.109 0.000 0.850 7 M CB 1.184 33.748 32.600 -0.059 0.000 1.720 7 M HN 0.212 nan 8.290 nan 0.000 0.465 8 L N 1.708 122.859 121.223 -0.119 0.000 2.467 8 L HA 0.205 4.546 4.340 0.001 0.000 0.270 8 L C 0.490 177.336 176.870 -0.041 0.000 1.205 8 L CA -0.000 54.792 54.840 -0.080 0.000 0.828 8 L CB 0.287 42.319 42.059 -0.045 0.000 1.101 8 L HN 0.703 nan 8.230 nan 0.000 0.479 9 E N 0.932 121.114 120.200 -0.030 0.000 2.418 9 E HA 0.253 4.603 4.350 0.001 0.000 0.261 9 E C 0.722 177.315 176.600 -0.013 0.000 1.070 9 E CA 0.695 57.083 56.400 -0.021 0.000 0.931 9 E CB 0.385 30.072 29.700 -0.022 0.000 0.954 9 E HN 0.837 nan 8.360 nan 0.000 0.439 10 G N 1.414 110.208 108.800 -0.010 0.000 2.155 10 G HA2 -0.155 3.806 3.960 0.001 0.000 0.130 10 G HA3 -0.155 3.806 3.960 0.001 0.000 0.130 10 G C -0.198 174.699 174.900 -0.004 0.000 1.027 10 G CA -0.637 44.459 45.100 -0.005 0.000 0.705 10 G HN 0.294 nan 8.290 nan 0.000 0.496 11 R N 1.114 121.611 120.500 -0.006 0.000 2.664 11 R HA 0.714 5.055 4.340 0.001 0.000 0.286 11 R C 0.939 177.237 176.300 -0.004 0.000 0.967 11 R CA 0.287 56.384 56.100 -0.005 0.000 0.933 11 R CB 1.097 31.393 30.300 -0.006 0.000 1.146 11 R HN 0.324 nan 8.270 nan 0.000 0.468 12 T N -1.996 112.556 114.554 -0.003 0.000 2.813 12 T HA 0.021 4.372 4.350 0.001 0.000 0.297 12 T C 0.863 175.561 174.700 -0.003 0.000 1.036 12 T CA -0.459 61.639 62.100 -0.003 0.000 1.044 12 T CB 0.881 69.747 68.868 -0.003 0.000 0.993 12 T HN 0.605 nan 8.240 nan 0.000 0.535 13 D N 0.150 120.549 120.400 -0.003 0.000 2.218 13 D HA -0.087 4.554 4.640 0.001 0.000 0.204 13 D C 1.813 178.111 176.300 -0.004 0.000 0.976 13 D CA 1.118 55.116 54.000 -0.003 0.000 0.853 13 D CB 0.006 40.804 40.800 -0.003 0.000 0.939 13 D HN 0.703 nan 8.370 nan 0.000 0.481 14 E N -0.012 120.185 120.200 -0.005 0.000 2.072 14 E HA -0.111 4.240 4.350 0.001 0.000 0.190 14 E C 2.154 178.751 176.600 -0.006 0.000 0.982 14 E CA 0.785 57.182 56.400 -0.005 0.000 0.803 14 E CB -0.174 29.523 29.700 -0.005 0.000 0.755 14 E HN 0.409 nan 8.360 nan 0.000 0.453 15 Q N 0.384 120.181 119.800 -0.005 0.000 2.135 15 Q HA -0.158 4.182 4.340 0.001 0.000 0.204 15 Q C 1.909 177.905 176.000 -0.006 0.000 0.981 15 Q CA 1.326 57.126 55.803 -0.005 0.000 0.856 15 Q CB -0.082 28.653 28.738 -0.004 0.000 0.902 15 Q HN 0.183 nan 8.270 nan 0.000 0.425 16 K N 0.207 120.603 120.400 -0.006 0.000 2.097 16 K HA -0.122 4.198 4.320 0.001 0.000 0.205 16 K C 2.104 178.699 176.600 -0.010 0.000 1.050 16 K CA 0.816 57.099 56.287 -0.006 0.000 0.938 16 K CB -0.103 32.395 32.500 -0.004 0.000 0.718 16 K HN 0.071 nan 8.250 nan 0.000 0.442 17 R N 1.178 121.672 120.500 -0.010 0.000 2.092 17 R HA -0.167 4.174 4.340 0.001 0.000 0.231 17 R C 2.270 178.561 176.300 -0.015 0.000 1.119 17 R CA 1.710 57.802 56.100 -0.014 0.000 0.970 17 R CB -0.469 29.824 30.300 -0.012 0.000 0.864 17 R HN 0.297 nan 8.270 nan 0.000 0.440 18 N N 1.352 120.045 118.700 -0.012 0.000 2.188 18 N HA -0.141 4.600 4.740 0.001 0.000 0.184 18 N C 1.853 177.355 175.510 -0.013 0.000 1.018 18 N CA 1.268 54.311 53.050 -0.012 0.000 0.858 18 N CB -0.509 37.973 38.487 -0.009 0.000 0.989 18 N HN 0.210 nan 8.380 nan 0.000 0.426 19 L N 0.584 121.800 121.223 -0.012 0.000 1.989 19 L HA -0.071 4.270 4.340 0.001 0.000 0.211 19 L C 2.438 179.297 176.870 -0.017 0.000 1.071 19 L CA 1.751 56.584 54.840 -0.012 0.000 0.749 19 L CB -0.554 41.500 42.059 -0.008 0.000 0.890 19 L HN 0.259 nan 8.230 nan 0.000 0.431 20 V N 0.269 120.170 119.914 -0.022 0.000 2.332 20 V HA -0.286 3.835 4.120 0.001 0.000 0.248 20 V C 3.029 179.101 176.094 -0.036 0.000 1.055 20 V CA 2.190 64.469 62.300 -0.034 0.000 1.038 20 V CB -1.448 30.351 31.823 -0.041 0.000 0.651 20 V HN 0.713 nan 8.190 nan 0.000 0.450 21 E N 0.299 120.481 120.200 -0.029 0.000 2.007 21 E HA -0.330 4.020 4.350 0.001 0.000 0.194 21 E C 2.078 178.662 176.600 -0.026 0.000 0.999 21 E CA 1.916 58.300 56.400 -0.028 0.000 0.811 21 E CB -0.663 29.023 29.700 -0.022 0.000 0.762 21 E HN 0.535 nan 8.360 nan 0.000 0.450 22 K N -0.045 120.343 120.400 -0.020 0.000 2.020 22 K HA -0.062 4.258 4.320 0.001 0.000 0.212 22 K C 2.223 178.811 176.600 -0.019 0.000 1.050 22 K CA 1.276 57.553 56.287 -0.017 0.000 0.929 22 K CB -0.920 31.573 32.500 -0.012 0.000 0.714 22 K HN 0.269 nan 8.250 nan 0.000 0.443 23 V N 0.712 120.615 119.914 -0.019 0.000 2.332 23 V HA -0.282 3.838 4.120 0.001 0.000 0.248 23 V C 1.955 178.032 176.094 -0.029 0.000 1.055 23 V CA 2.312 64.601 62.300 -0.020 0.000 1.038 23 V CB -0.660 31.152 31.823 -0.017 0.000 0.651 23 V HN 0.432 nan 8.190 nan 0.000 0.450 24 T N -0.673 113.858 114.554 -0.039 0.000 2.788 24 T HA -0.212 4.139 4.350 0.001 0.000 0.268 24 T C 1.907 176.582 174.700 -0.041 0.000 1.044 24 T CA 1.735 63.805 62.100 -0.050 0.000 1.139 24 T CB -0.170 68.662 68.868 -0.059 0.000 0.867 24 T HN 0.499 nan 8.240 nan 0.000 0.454 25 E N 1.522 121.703 120.200 -0.032 0.000 2.072 25 E HA 0.044 4.394 4.350 0.001 0.000 0.191 25 E C 2.244 178.831 176.600 -0.022 0.000 0.985 25 E CA 1.224 57.608 56.400 -0.026 0.000 0.801 25 E CB -0.590 29.097 29.700 -0.021 0.000 0.750 25 E HN 0.402 nan 8.360 nan 0.000 0.452 26 A N 0.055 122.864 122.820 -0.019 0.000 1.940 26 A HA -0.158 4.163 4.320 0.001 0.000 0.219 26 A C 2.458 180.033 177.584 -0.015 0.000 1.176 26 A CA 1.785 53.814 52.037 -0.014 0.000 0.631 26 A CB -0.699 18.295 19.000 -0.011 0.000 0.814 26 A HN 0.211 nan 8.150 nan 0.000 0.446 27 V N 0.002 119.903 119.914 -0.021 0.000 2.488 27 V HA -0.194 3.927 4.120 0.001 0.000 0.246 27 V C 2.478 178.556 176.094 -0.027 0.000 1.046 27 V CA 2.112 64.398 62.300 -0.023 0.000 1.053 27 V CB -0.581 31.222 31.823 -0.033 0.000 0.679 27 V HN 0.692 nan 8.190 nan 0.000 0.458 28 K N 0.951 121.333 120.400 -0.031 0.000 2.063 28 K HA -0.250 4.071 4.320 0.001 0.000 0.208 28 K C 2.130 178.716 176.600 -0.022 0.000 1.048 28 K CA 2.104 58.373 56.287 -0.031 0.000 0.928 28 K CB -0.109 32.372 32.500 -0.032 0.000 0.713 28 K HN 0.757 nan 8.250 nan 0.000 0.442 29 E N -0.534 119.656 120.200 -0.018 0.000 2.371 29 E HA -0.073 4.278 4.350 0.001 0.000 0.194 29 E C 1.243 177.837 176.600 -0.010 0.000 1.012 29 E CA 1.274 57.666 56.400 -0.014 0.000 0.860 29 E CB 0.105 29.797 29.700 -0.012 0.000 0.811 29 E HN 0.365 nan 8.360 nan 0.000 0.502 30 T N -1.820 112.728 114.554 -0.010 0.000 3.022 30 T HA 0.034 4.385 4.350 0.001 0.000 0.250 30 T C 1.772 176.469 174.700 -0.006 0.000 1.060 30 T CA 0.720 62.816 62.100 -0.006 0.000 1.013 30 T CB 0.356 69.221 68.868 -0.004 0.000 0.982 30 T HN 0.214 nan 8.240 nan 0.000 0.508 31 T N -2.700 111.849 114.554 -0.009 0.000 3.043 31 T HA 0.486 4.836 4.350 0.001 0.000 0.272 31 T C 1.776 176.470 174.700 -0.010 0.000 0.990 31 T CA 0.513 62.609 62.100 -0.007 0.000 0.897 31 T CB -0.141 68.722 68.868 -0.008 0.000 1.111 31 T HN 0.793 nan 8.240 nan 0.000 0.529 32 G N 1.709 110.502 108.800 -0.012 0.000 2.203 32 G HA2 -0.071 3.889 3.960 0.001 0.000 0.263 32 G HA3 -0.071 3.889 3.960 0.001 0.000 0.263 32 G C 0.340 175.230 174.900 -0.017 0.000 1.012 32 G CA 0.065 45.158 45.100 -0.013 0.000 0.749 32 G HN 1.293 nan 8.290 nan 0.000 0.512 33 A N -0.180 122.626 122.820 -0.023 0.000 2.388 33 A HA 0.728 5.048 4.320 0.001 0.000 0.257 33 A C 0.897 178.459 177.584 -0.037 0.000 1.095 33 A CA 0.882 52.899 52.037 -0.033 0.000 0.791 33 A CB 0.767 19.740 19.000 -0.045 0.000 1.029 33 A HN 1.435 nan 8.150 nan 0.000 0.489 34 S N 0.314 115.991 115.700 -0.039 0.000 2.549 34 S HA 0.057 4.528 4.470 0.001 0.000 0.279 34 S C 1.251 175.819 174.600 -0.053 0.000 1.321 34 S CA 0.090 58.267 58.200 -0.038 0.000 1.054 34 S CB 0.427 63.607 63.200 -0.032 0.000 0.899 34 S HN 0.839 nan 8.310 nan 0.000 0.497 35 E N 2.333 122.504 120.200 -0.048 0.000 2.086 35 E HA -0.228 4.122 4.350 0.001 0.000 0.200 35 E C 1.672 178.231 176.600 -0.068 0.000 1.012 35 E CA 1.757 58.123 56.400 -0.056 0.000 0.812 35 E CB -0.118 29.556 29.700 -0.044 0.000 0.743 35 E HN 0.857 nan 8.360 nan 0.000 0.453 36 E N 0.323 120.488 120.200 -0.058 0.000 2.515 36 E HA -0.169 4.181 4.350 0.001 0.000 0.201 36 E C 0.972 177.523 176.600 -0.082 0.000 1.071 36 E CA 0.701 57.063 56.400 -0.062 0.000 0.880 36 E CB 0.121 29.795 29.700 -0.042 0.000 0.828 36 E HN 0.167 nan 8.360 nan 0.000 0.540 37 K N 0.620 120.961 120.400 -0.098 0.000 2.353 37 K HA 0.295 4.616 4.320 0.001 0.000 0.195 37 K C 0.649 177.111 176.600 -0.230 0.000 1.031 37 K CA -0.119 56.086 56.287 -0.136 0.000 1.079 37 K CB 0.814 33.255 32.500 -0.100 0.000 0.857 37 K HN 0.216 nan 8.250 nan 0.000 0.535 38 I N 2.294 122.746 120.570 -0.195 0.000 2.301 38 I HA 0.106 4.277 4.170 0.001 0.000 0.292 38 I C -0.235 175.727 176.117 -0.258 0.000 1.046 38 I CA -0.640 60.525 61.300 -0.226 0.000 1.282 38 I CB 1.188 39.102 38.000 -0.144 0.000 1.409 38 I HN -0.364 nan 8.210 nan 0.000 0.484 39 V N 7.528 127.221 119.914 -0.368 0.000 2.483 39 V HA 0.452 4.573 4.120 0.001 0.000 0.295 39 V C 0.005 175.878 176.094 -0.368 0.000 1.035 39 V CA -0.640 61.431 62.300 -0.382 0.000 0.896 39 V CB 2.270 33.844 31.823 -0.415 0.000 0.986 39 V HN 0.390 nan 8.190 nan 0.000 0.447 40 V N 4.903 124.566 119.914 -0.418 0.000 2.540 40 V HA 0.572 4.692 4.120 0.001 0.000 0.302 40 V C -0.903 174.936 176.094 -0.425 0.000 1.035 40 V CA -0.552 61.565 62.300 -0.305 0.000 0.873 40 V CB 1.672 33.407 31.823 -0.147 0.000 0.992 40 V HN 0.678 nan 8.190 nan 0.000 0.428 41 F N 4.228 124.199 119.950 0.035 0.000 2.495 41 F HA 0.658 5.185 4.527 0.001 0.000 0.327 41 F C 0.070 175.879 175.800 0.014 0.000 1.103 41 F CA -0.637 57.381 58.000 0.030 0.000 0.949 41 F CB 1.731 40.755 39.000 0.040 0.000 1.142 41 F HN 0.216 nan 8.300 nan 0.000 0.457 42 I N 2.501 123.182 120.570 0.185 0.000 2.378 42 I HA 0.326 4.496 4.170 0.001 0.000 0.291 42 I C -0.766 175.404 176.117 0.088 0.000 0.992 42 I CA -0.469 60.891 61.300 0.100 0.000 1.154 42 I CB 1.757 39.788 38.000 0.052 0.000 1.315 42 I HN 0.617 nan 8.210 nan 0.000 0.448 43 E N 5.807 126.039 120.200 0.054 0.000 2.216 43 E HA 0.321 4.671 4.350 0.001 0.000 0.260 43 E C -1.171 175.427 176.600 -0.003 0.000 0.880 43 E CA -0.581 55.834 56.400 0.026 0.000 0.765 43 E CB 1.912 31.621 29.700 0.015 0.000 1.174 43 E HN 0.497 nan 8.360 nan 0.000 0.417 44 E N 3.289 123.486 120.200 -0.005 0.000 2.216 44 E HA 0.347 4.698 4.350 0.001 0.000 0.279 44 E C -0.452 176.130 176.600 -0.030 0.000 0.997 44 E CA -0.287 56.099 56.400 -0.024 0.000 0.817 44 E CB 1.466 31.156 29.700 -0.017 0.000 1.096 44 E HN 0.286 nan 8.360 nan 0.000 0.393 45 M N 2.070 121.636 119.600 -0.056 0.000 2.472 45 M HA 0.410 4.891 4.480 0.001 0.000 0.331 45 M C -0.051 176.231 176.300 -0.029 0.000 1.170 45 M CA -0.543 54.732 55.300 -0.042 0.000 1.009 45 M CB 1.660 34.187 32.600 -0.120 0.000 1.672 45 M HN 0.176 nan 8.290 nan 0.000 0.453 46 R N 1.028 121.517 120.500 -0.019 0.000 2.368 46 R HA 0.272 4.613 4.340 0.001 0.000 0.302 46 R C 0.567 176.890 176.300 0.040 0.000 1.002 46 R CA -0.519 55.542 56.100 -0.064 0.000 0.929 46 R CB 1.259 31.394 30.300 -0.274 0.000 1.073 46 R HN 0.629 nan 8.270 nan 0.000 0.464 47 K N 1.136 121.566 120.400 0.050 0.000 2.218 47 K HA -0.180 4.140 4.320 0.001 0.000 0.205 47 K C 0.757 177.429 176.600 0.119 0.000 1.046 47 K CA 1.736 58.091 56.287 0.114 0.000 0.933 47 K CB 0.056 32.600 32.500 0.073 0.000 0.728 47 K HN 0.615 nan 8.250 nan 0.000 0.454 48 D N -1.288 119.161 120.400 0.082 0.000 2.328 48 D HA -0.080 4.561 4.640 0.001 0.000 0.226 48 D C 0.604 177.105 176.300 0.334 0.000 1.066 48 D CA 0.636 54.718 54.000 0.138 0.000 0.861 48 D CB -0.263 40.591 40.800 0.090 0.000 0.912 48 D HN 0.373 nan 8.370 nan 0.000 0.521 49 H N -1.740 117.379 119.070 0.082 0.000 2.916 49 H HA 0.109 4.666 4.556 0.001 0.000 0.262 49 H C -0.935 174.490 175.328 0.162 0.000 1.178 49 H CA -0.494 55.606 56.048 0.087 0.000 1.090 49 H CB 0.837 30.638 29.762 0.065 0.000 1.657 49 H HN 0.021 nan 8.280 nan 0.000 0.601 50 Y N 1.681 122.050 120.300 0.115 0.000 2.354 50 Y HA 0.590 5.141 4.550 0.001 0.000 0.330 50 Y C -1.587 174.337 175.900 0.041 0.000 1.011 50 Y CA -1.153 56.985 58.100 0.062 0.000 1.099 50 Y CB 0.860 39.351 38.460 0.052 0.000 1.179 50 Y HN 0.082 nan 8.280 nan 0.000 0.442 51 A N 4.544 127.159 122.820 -0.341 0.000 2.423 51 A HA 0.942 5.263 4.320 0.001 0.000 0.304 51 A C -1.853 175.455 177.584 -0.460 0.000 1.104 51 A CA -0.737 51.086 52.037 -0.357 0.000 0.757 51 A CB 1.699 20.613 19.000 -0.143 0.000 1.313 51 A HN 0.604 nan 8.150 nan 0.000 0.423 52 V N 0.211 119.930 119.914 -0.325 0.000 2.733 52 V HA 0.606 4.726 4.120 0.001 0.000 0.306 52 V C 0.633 176.651 176.094 -0.126 0.000 1.084 52 V CA 0.272 62.436 62.300 -0.226 0.000 0.905 52 V CB 1.157 32.842 31.823 -0.231 0.000 1.010 52 V HN 2.537 nan 8.190 nan 0.000 0.424 53 A N 3.241 126.012 122.820 -0.082 0.000 2.832 53 A HA 0.070 4.391 4.320 0.001 0.000 0.280 53 A C 1.815 179.369 177.584 -0.051 0.000 1.464 53 A CA 1.639 53.644 52.037 -0.053 0.000 0.804 53 A CB -1.558 17.415 19.000 -0.044 0.000 1.020 53 A HN 2.866 nan 8.150 nan 0.000 0.563 54 G N -3.779 104.986 108.800 -0.058 0.000 2.179 54 G HA2 0.334 4.294 3.960 0.001 0.000 0.260 54 G HA3 0.334 4.294 3.960 0.001 0.000 0.260 54 G C 0.434 175.304 174.900 -0.049 0.000 0.977 54 G CA 1.796 46.868 45.100 -0.047 0.000 0.641 54 G HN 2.576 nan 8.290 nan 0.000 0.533 55 K N 0.740 121.101 120.400 -0.065 0.000 2.376 55 K HA 0.810 5.131 4.320 0.001 0.000 0.257 55 K C 0.357 176.908 176.600 -0.081 0.000 0.939 55 K CA -0.496 55.757 56.287 -0.057 0.000 0.809 55 K CB 0.740 33.212 32.500 -0.045 0.000 1.121 55 K HN 0.588 nan 8.250 nan 0.000 0.425 56 R N 1.661 122.129 120.500 -0.054 0.000 2.590 56 R HA 0.164 4.504 4.340 0.001 0.000 0.274 56 R C 0.668 176.947 176.300 -0.036 0.000 1.061 56 R CA -0.619 55.454 56.100 -0.046 0.000 1.081 56 R CB 0.422 30.727 30.300 0.008 0.000 0.984 56 R HN 0.565 nan 8.270 nan 0.000 0.448 57 L N 1.955 123.160 121.223 -0.031 0.000 2.265 57 L HA -0.187 4.154 4.340 0.001 0.000 0.215 57 L C 2.318 179.204 176.870 0.027 0.000 1.117 57 L CA 1.723 56.567 54.840 0.008 0.000 0.782 57 L CB -0.564 41.542 42.059 0.078 0.000 0.914 57 L HN 0.757 nan 8.230 nan 0.000 0.441 58 S N -2.248 113.473 115.700 0.034 0.000 2.515 58 S HA -0.061 4.410 4.470 0.001 0.000 0.231 58 S C 1.061 175.672 174.600 0.018 0.000 0.987 58 S CA 0.724 58.942 58.200 0.030 0.000 0.936 58 S CB -0.216 63.007 63.200 0.038 0.000 0.766 58 S HN 0.386 nan 8.310 nan 0.000 0.528 59 D N 0.878 121.284 120.400 0.010 0.000 2.424 59 D HA 0.412 5.053 4.640 0.001 0.000 0.220 59 D C -0.070 176.230 176.300 -0.001 0.000 1.150 59 D CA 0.165 54.168 54.000 0.004 0.000 0.831 59 D CB 0.265 41.065 40.800 -0.000 0.000 0.981 59 D HN 0.467 nan 8.370 nan 0.000 0.500 60 M N 0.154 119.755 119.600 0.001 0.000 2.690 60 M HA 0.428 4.908 4.480 0.001 0.000 0.302 60 M C 0.733 177.036 176.300 0.005 0.000 1.234 60 M CA -0.789 54.511 55.300 -0.000 0.000 0.853 60 M CB 1.701 34.298 32.600 -0.005 0.000 1.748 60 M HN -0.116 nan 8.290 nan 0.000 0.469 61 E N 0.000 120.203 120.200 0.004 0.000 2.725 61 E HA 0.000 4.351 4.350 0.001 0.000 0.291 61 E CA 0.000 56.404 56.400 0.006 0.000 0.976 61 E CB 0.000 29.703 29.700 0.005 0.000 0.812 61 E HN 0.000 nan 8.360 nan 0.000 0.440