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 2opa_1_B 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 0.000 177.044 177.300 -0.427 0.000 1.155 1 P CA 0.000 62.966 63.100 -0.223 0.000 0.800 1 P CB 0.000 31.661 31.700 -0.065 0.000 0.726 2 Y N -0.432 119.920 120.300 0.087 0.000 2.328 2 Y HA 0.549 5.100 4.550 0.001 0.000 0.336 2 Y C 0.136 176.132 175.900 0.160 0.000 0.960 2 Y CA -0.824 57.376 58.100 0.166 0.000 1.134 2 Y CB 2.288 40.900 38.460 0.253 0.000 1.166 2 Y HN 0.004 nan 8.280 nan 0.000 0.464 3 V N 3.176 123.253 119.914 0.272 0.000 2.448 3 V HA 0.482 4.602 4.120 0.001 0.000 0.295 3 V C -0.248 176.018 176.094 0.287 0.000 1.025 3 V CA -0.680 61.741 62.300 0.202 0.000 0.859 3 V CB 1.777 33.656 31.823 0.093 0.000 0.988 3 V HN 0.794 nan 8.190 nan 0.000 0.431 4 T N 4.387 119.072 114.554 0.218 0.000 2.770 4 T HA 0.534 4.884 4.350 0.001 0.000 0.283 4 T C -0.359 174.406 174.700 0.108 0.000 0.988 4 T CA -0.349 61.870 62.100 0.197 0.000 0.957 4 T CB 1.511 70.434 68.868 0.091 0.000 0.930 4 T HN 0.353 nan 8.240 nan 0.000 0.443 5 V N 4.379 124.351 119.914 0.098 0.000 2.347 5 V HA 0.446 4.567 4.120 0.001 0.000 0.280 5 V C 0.173 176.286 176.094 0.032 0.000 1.021 5 V CA -0.814 61.516 62.300 0.050 0.000 0.847 5 V CB 1.309 33.155 31.823 0.039 0.000 0.990 5 V HN 0.702 nan 8.190 nan 0.000 0.444 6 K N 7.211 127.615 120.400 0.006 0.000 2.293 6 K HA 0.788 5.109 4.320 0.001 0.000 0.267 6 K C -0.570 175.994 176.600 -0.059 0.000 1.010 6 K CA -0.484 55.792 56.287 -0.018 0.000 0.875 6 K CB 0.922 33.409 32.500 -0.021 0.000 1.106 6 K HN 0.856 nan 8.250 nan 0.000 0.450 7 M N 2.330 121.891 119.600 -0.065 0.000 2.622 7 M HA 0.405 4.885 4.480 0.001 0.000 0.276 7 M C -1.322 174.918 176.300 -0.100 0.000 1.265 7 M CA -1.147 54.094 55.300 -0.099 0.000 0.850 7 M CB 1.213 33.776 32.600 -0.061 0.000 1.720 7 M HN 0.269 nan 8.290 nan 0.000 0.465 8 L N 1.857 123.005 121.223 -0.124 0.000 2.467 8 L HA 0.174 4.515 4.340 0.001 0.000 0.270 8 L C 0.516 177.360 176.870 -0.044 0.000 1.205 8 L CA 0.054 54.841 54.840 -0.089 0.000 0.828 8 L CB 0.352 42.360 42.059 -0.085 0.000 1.101 8 L HN 0.711 nan 8.230 nan 0.000 0.479 9 E N 0.916 121.099 120.200 -0.027 0.000 2.438 9 E HA 0.208 4.559 4.350 0.001 0.000 0.261 9 E C 0.788 177.380 176.600 -0.014 0.000 1.103 9 E CA 0.682 57.072 56.400 -0.015 0.000 0.959 9 E CB 0.404 30.097 29.700 -0.011 0.000 0.958 9 E HN 0.835 nan 8.360 nan 0.000 0.447 10 G N 1.229 110.023 108.800 -0.010 0.000 2.905 10 G HA2 -0.181 3.779 3.960 0.001 0.000 0.196 10 G HA3 -0.181 3.779 3.960 0.001 0.000 0.196 10 G C 0.086 174.982 174.900 -0.007 0.000 1.044 10 G CA -0.625 44.470 45.100 -0.008 0.000 0.778 10 G HN 0.330 nan 8.290 nan 0.000 0.474 11 R N 2.261 122.756 120.500 -0.008 0.000 2.679 11 R HA 0.499 4.839 4.340 0.001 0.000 0.268 11 R C 1.263 177.561 176.300 -0.004 0.000 1.044 11 R CA 0.879 56.976 56.100 -0.006 0.000 1.105 11 R CB 0.306 30.601 30.300 -0.007 0.000 0.989 11 R HN 0.541 nan 8.270 nan 0.000 0.447 12 T N -2.302 112.250 114.554 -0.003 0.000 2.816 12 T HA 0.066 4.416 4.350 0.001 0.000 0.282 12 T C 0.930 175.629 174.700 -0.002 0.000 0.993 12 T CA -0.517 61.582 62.100 -0.003 0.000 0.994 12 T CB 0.968 69.835 68.868 -0.003 0.000 1.025 12 T HN 0.591 nan 8.240 nan 0.000 0.529 13 D N -0.455 119.944 120.400 -0.002 0.000 2.178 13 D HA -0.146 4.495 4.640 0.001 0.000 0.201 13 D C 1.954 178.252 176.300 -0.004 0.000 0.980 13 D CA 0.979 54.977 54.000 -0.002 0.000 0.842 13 D CB -0.006 40.793 40.800 -0.002 0.000 0.948 13 D HN 0.601 nan 8.370 nan 0.000 0.472 14 E N 0.246 120.444 120.200 -0.004 0.000 2.051 14 E HA -0.181 4.169 4.350 0.001 0.000 0.192 14 E C 2.112 178.709 176.600 -0.005 0.000 0.991 14 E CA 0.955 57.352 56.400 -0.005 0.000 0.799 14 E CB -0.139 29.558 29.700 -0.004 0.000 0.748 14 E HN 0.528 nan 8.360 nan 0.000 0.449 15 Q N 0.147 119.944 119.800 -0.004 0.000 2.135 15 Q HA -0.155 4.185 4.340 0.001 0.000 0.204 15 Q C 2.203 178.200 176.000 -0.005 0.000 0.981 15 Q CA 1.389 57.189 55.803 -0.005 0.000 0.856 15 Q CB -0.067 28.669 28.738 -0.004 0.000 0.902 15 Q HN 0.166 nan 8.270 nan 0.000 0.425 16 K N 0.357 120.754 120.400 -0.004 0.000 2.097 16 K HA -0.147 4.174 4.320 0.001 0.000 0.205 16 K C 2.116 178.712 176.600 -0.007 0.000 1.050 16 K CA 0.930 57.214 56.287 -0.004 0.000 0.938 16 K CB -0.136 32.363 32.500 -0.001 0.000 0.718 16 K HN 0.085 nan 8.250 nan 0.000 0.442 17 R N 1.548 122.043 120.500 -0.008 0.000 2.081 17 R HA -0.124 4.217 4.340 0.001 0.000 0.235 17 R C 1.512 177.805 176.300 -0.012 0.000 1.131 17 R CA 1.866 57.959 56.100 -0.011 0.000 0.960 17 R CB -0.154 30.140 30.300 -0.010 0.000 0.856 17 R HN 0.293 nan 8.270 nan 0.000 0.436 18 N N 0.276 118.970 118.700 -0.010 0.000 2.216 18 N HA -0.152 4.588 4.740 0.001 0.000 0.183 18 N C 1.732 177.236 175.510 -0.010 0.000 1.017 18 N CA 0.782 53.827 53.050 -0.009 0.000 0.861 18 N CB -0.095 38.387 38.487 -0.007 0.000 0.986 18 N HN 0.096 nan 8.380 nan 0.000 0.428 19 L N 1.261 122.479 121.223 -0.008 0.000 2.012 19 L HA -0.113 4.227 4.340 0.001 0.000 0.210 19 L C 1.956 178.820 176.870 -0.010 0.000 1.073 19 L CA 1.487 56.323 54.840 -0.007 0.000 0.748 19 L CB -0.630 41.427 42.059 -0.003 0.000 0.891 19 L HN -0.043 nan 8.230 nan 0.000 0.431 20 V N 0.273 120.179 119.914 -0.014 0.000 2.343 20 V HA -0.283 3.837 4.120 0.001 0.000 0.247 20 V C 3.036 179.114 176.094 -0.027 0.000 1.051 20 V CA 2.220 64.506 62.300 -0.024 0.000 1.036 20 V CB -1.256 30.549 31.823 -0.031 0.000 0.654 20 V HN 0.713 nan 8.190 nan 0.000 0.451 21 E N -0.012 120.174 120.200 -0.023 0.000 2.028 21 E HA -0.255 4.096 4.350 0.001 0.000 0.191 21 E C 2.156 178.744 176.600 -0.019 0.000 0.988 21 E CA 1.414 57.801 56.400 -0.023 0.000 0.799 21 E CB -0.482 29.206 29.700 -0.019 0.000 0.755 21 E HN 0.500 nan 8.360 nan 0.000 0.447 22 K N 0.199 120.590 120.400 -0.015 0.000 2.026 22 K HA -0.049 4.271 4.320 0.001 0.000 0.208 22 K C 2.308 178.901 176.600 -0.012 0.000 1.048 22 K CA 1.289 57.569 56.287 -0.012 0.000 0.929 22 K CB -0.850 31.645 32.500 -0.008 0.000 0.713 22 K HN 0.318 nan 8.250 nan 0.000 0.439 23 V N 1.474 121.381 119.914 -0.012 0.000 2.343 23 V HA -0.224 3.897 4.120 0.001 0.000 0.247 23 V C 2.249 178.333 176.094 -0.017 0.000 1.051 23 V CA 2.067 64.362 62.300 -0.010 0.000 1.036 23 V CB -0.680 31.141 31.823 -0.004 0.000 0.654 23 V HN 0.379 nan 8.190 nan 0.000 0.451 24 T N -0.961 113.578 114.554 -0.026 0.000 2.746 24 T HA -0.177 4.173 4.350 0.001 0.000 0.267 24 T C 1.957 176.638 174.700 -0.030 0.000 1.039 24 T CA 1.302 63.380 62.100 -0.036 0.000 1.142 24 T CB -0.210 68.630 68.868 -0.045 0.000 0.866 24 T HN 0.372 nan 8.240 nan 0.000 0.444 25 E N 0.965 121.151 120.200 -0.024 0.000 2.106 25 E HA -0.022 4.328 4.350 0.001 0.000 0.192 25 E C 2.488 179.078 176.600 -0.016 0.000 0.984 25 E CA 1.026 57.414 56.400 -0.020 0.000 0.806 25 E CB -0.325 29.365 29.700 -0.016 0.000 0.750 25 E HN 0.466 nan 8.360 nan 0.000 0.458 26 A N 0.585 123.397 122.820 -0.013 0.000 1.902 26 A HA -0.149 4.171 4.320 0.001 0.000 0.217 26 A C 2.581 180.159 177.584 -0.011 0.000 1.181 26 A CA 1.599 53.631 52.037 -0.009 0.000 0.623 26 A CB -0.681 18.316 19.000 -0.006 0.000 0.818 26 A HN 0.158 nan 8.150 nan 0.000 0.443 27 V N 0.582 120.487 119.914 -0.015 0.000 2.307 27 V HA -0.260 3.860 4.120 0.001 0.000 0.245 27 V C 2.589 178.670 176.094 -0.021 0.000 1.045 27 V CA 2.300 64.590 62.300 -0.017 0.000 1.024 27 V CB -0.655 31.152 31.823 -0.026 0.000 0.651 27 V HN 0.689 nan 8.190 nan 0.000 0.449 28 K N 0.618 121.002 120.400 -0.026 0.000 2.032 28 K HA -0.246 4.075 4.320 0.001 0.000 0.209 28 K C 2.123 178.712 176.600 -0.018 0.000 1.048 28 K CA 2.304 58.575 56.287 -0.026 0.000 0.927 28 K CB -0.189 32.295 32.500 -0.028 0.000 0.712 28 K HN 0.562 nan 8.250 nan 0.000 0.441 29 E N 0.025 120.216 120.200 -0.015 0.000 2.347 29 E HA -0.095 4.256 4.350 0.001 0.000 0.196 29 E C 1.627 178.222 176.600 -0.008 0.000 1.008 29 E CA 1.551 57.945 56.400 -0.011 0.000 0.852 29 E CB -0.704 28.991 29.700 -0.010 0.000 0.783 29 E HN 0.477 nan 8.360 nan 0.000 0.505 30 T N -1.109 113.440 114.554 -0.008 0.000 3.014 30 T HA -0.006 4.345 4.350 0.001 0.000 0.250 30 T C 1.960 176.658 174.700 -0.004 0.000 1.060 30 T CA 1.612 63.709 62.100 -0.005 0.000 1.040 30 T CB 0.133 68.999 68.868 -0.003 0.000 0.971 30 T HN 0.583 nan 8.240 nan 0.000 0.497 31 T N -2.970 111.580 114.554 -0.007 0.000 2.975 31 T HA 0.435 4.785 4.350 0.001 0.000 0.257 31 T C 1.761 176.456 174.700 -0.009 0.000 1.003 31 T CA 1.018 63.114 62.100 -0.007 0.000 0.932 31 T CB 0.327 69.191 68.868 -0.008 0.000 1.087 31 T HN 0.413 nan 8.240 nan 0.000 0.512 32 G N 1.728 110.521 108.800 -0.012 0.000 2.199 32 G HA2 -0.074 3.886 3.960 0.001 0.000 0.254 32 G HA3 -0.074 3.886 3.960 0.001 0.000 0.254 32 G C 0.447 175.336 174.900 -0.018 0.000 0.982 32 G CA -0.044 45.048 45.100 -0.013 0.000 0.632 32 G HN 1.305 nan 8.290 nan 0.000 0.529 33 A N 0.252 123.058 122.820 -0.023 0.000 2.498 33 A HA 0.605 4.926 4.320 0.001 0.000 0.239 33 A C 0.934 178.496 177.584 -0.037 0.000 1.068 33 A CA 1.302 53.319 52.037 -0.033 0.000 0.766 33 A CB 0.471 19.443 19.000 -0.047 0.000 1.003 33 A HN 1.628 nan 8.150 nan 0.000 0.497 34 S N 0.655 116.332 115.700 -0.038 0.000 2.545 34 S HA 0.151 4.621 4.470 0.001 0.000 0.275 34 S C 1.157 175.727 174.600 -0.050 0.000 1.299 34 S CA -0.202 57.975 58.200 -0.037 0.000 1.048 34 S CB 0.241 63.422 63.200 -0.031 0.000 0.938 34 S HN 0.737 nan 8.310 nan 0.000 0.496 35 E N 1.955 122.127 120.200 -0.046 0.000 2.136 35 E HA -0.240 4.111 4.350 0.001 0.000 0.202 35 E C 1.703 178.265 176.600 -0.065 0.000 1.019 35 E CA 1.721 58.089 56.400 -0.053 0.000 0.819 35 E CB -0.088 29.587 29.700 -0.042 0.000 0.739 35 E HN 0.834 nan 8.360 nan 0.000 0.458 36 E N 0.724 120.891 120.200 -0.055 0.000 2.516 36 E HA -0.125 4.226 4.350 0.001 0.000 0.199 36 E C 1.326 177.881 176.600 -0.075 0.000 1.069 36 E CA 1.259 57.624 56.400 -0.058 0.000 0.876 36 E CB -0.085 29.592 29.700 -0.040 0.000 0.843 36 E HN 0.206 nan 8.360 nan 0.000 0.530 37 K N 1.103 121.448 120.400 -0.092 0.000 2.373 37 K HA 0.357 4.678 4.320 0.001 0.000 0.202 37 K C 0.845 177.319 176.600 -0.209 0.000 1.025 37 K CA 0.080 56.291 56.287 -0.127 0.000 1.115 37 K CB -0.121 32.323 32.500 -0.093 0.000 0.858 37 K HN 0.169 nan 8.250 nan 0.000 0.525 38 I N 1.830 122.292 120.570 -0.180 0.000 2.328 38 I HA 0.313 4.484 4.170 0.001 0.000 0.287 38 I C -0.795 175.192 176.117 -0.218 0.000 1.012 38 I CA -1.203 59.976 61.300 -0.201 0.000 1.195 38 I CB 1.915 39.840 38.000 -0.125 0.000 1.350 38 I HN -0.127 nan 8.210 nan 0.000 0.464 39 V N 7.310 127.043 119.914 -0.302 0.000 2.483 39 V HA 0.470 4.591 4.120 0.001 0.000 0.295 39 V C -0.032 175.915 176.094 -0.245 0.000 1.035 39 V CA -0.669 61.457 62.300 -0.291 0.000 0.896 39 V CB 2.305 33.958 31.823 -0.282 0.000 0.986 39 V HN 0.376 nan 8.190 nan 0.000 0.447 40 V N 4.885 124.612 119.914 -0.312 0.000 2.531 40 V HA 0.556 4.677 4.120 0.001 0.000 0.301 40 V C -0.909 175.013 176.094 -0.286 0.000 1.034 40 V CA -0.510 61.680 62.300 -0.183 0.000 0.865 40 V CB 1.606 33.377 31.823 -0.087 0.000 0.995 40 V HN 0.672 nan 8.190 nan 0.000 0.424 41 F N 4.463 124.440 119.950 0.045 0.000 2.469 41 F HA 0.665 5.192 4.527 0.000 0.000 0.332 41 F C 0.131 175.944 175.800 0.021 0.000 1.103 41 F CA -0.693 57.329 58.000 0.037 0.000 0.979 41 F CB 1.607 40.633 39.000 0.044 0.000 1.137 41 F HN 0.214 nan 8.300 nan 0.000 0.463 42 I N 2.458 123.141 120.570 0.189 0.000 2.404 42 I HA 0.350 4.521 4.170 0.001 0.000 0.293 42 I C -0.767 175.407 176.117 0.095 0.000 0.992 42 I CA -0.524 60.839 61.300 0.106 0.000 1.149 42 I CB 1.769 39.803 38.000 0.057 0.000 1.315 42 I HN 0.604 nan 8.210 nan 0.000 0.446 43 E N 5.749 125.986 120.200 0.062 0.000 2.218 43 E HA 0.360 4.710 4.350 0.001 0.000 0.263 43 E C -1.190 175.419 176.600 0.016 0.000 0.879 43 E CA -0.642 55.781 56.400 0.039 0.000 0.762 43 E CB 2.238 31.953 29.700 0.025 0.000 1.166 43 E HN 0.505 nan 8.360 nan 0.000 0.415 44 E N 3.083 123.292 120.200 0.016 0.000 2.231 44 E HA 0.408 4.759 4.350 0.001 0.000 0.277 44 E C -0.479 176.126 176.600 0.008 0.000 0.999 44 E CA -0.365 56.036 56.400 0.003 0.000 0.827 44 E CB 1.583 31.287 29.700 0.007 0.000 1.101 44 E HN 0.284 nan 8.360 nan 0.000 0.393 45 M N 1.646 121.240 119.600 -0.010 0.000 2.644 45 M HA 0.459 4.939 4.480 0.001 0.000 0.316 45 M C -0.135 176.176 176.300 0.018 0.000 1.200 45 M CA -0.671 54.639 55.300 0.018 0.000 0.944 45 M CB 1.899 34.484 32.600 -0.026 0.000 1.691 45 M HN 0.180 nan 8.290 nan 0.000 0.471 46 R N 0.442 120.970 120.500 0.048 0.000 2.474 46 R HA 0.314 4.655 4.340 0.001 0.000 0.295 46 R C 0.505 176.817 176.300 0.020 0.000 0.980 46 R CA -0.570 55.516 56.100 -0.024 0.000 0.934 46 R CB 1.364 31.560 30.300 -0.173 0.000 1.101 46 R HN 0.597 nan 8.270 nan 0.000 0.469 47 K N 0.974 121.380 120.400 0.011 0.000 2.281 47 K HA -0.154 4.166 4.320 0.001 0.000 0.203 47 K C 0.761 177.397 176.600 0.059 0.000 1.046 47 K CA 1.556 57.881 56.287 0.064 0.000 0.938 47 K CB 0.107 32.629 32.500 0.037 0.000 0.737 47 K HN 0.606 nan 8.250 nan 0.000 0.458 48 D N -0.987 119.396 120.400 -0.028 0.000 2.339 48 D HA -0.075 4.566 4.640 0.001 0.000 0.217 48 D C 0.733 177.094 176.300 0.100 0.000 1.050 48 D CA 0.580 54.567 54.000 -0.022 0.000 0.856 48 D CB 0.086 40.826 40.800 -0.100 0.000 0.922 48 D HN 0.183 nan 8.370 nan 0.000 0.518 49 H N -1.093 118.024 119.070 0.078 0.000 2.784 49 H HA 0.207 4.764 4.556 0.001 0.000 0.273 49 H C -1.146 174.271 175.328 0.148 0.000 1.112 49 H CA -0.545 55.552 56.048 0.082 0.000 1.162 49 H CB 0.063 29.865 29.762 0.066 0.000 1.586 49 H HN 0.162 nan 8.280 nan 0.000 0.548 50 Y N 1.165 121.532 120.300 0.112 0.000 2.373 50 Y HA 0.630 5.180 4.550 0.001 0.000 0.336 50 Y C -1.340 174.585 175.900 0.042 0.000 0.979 50 Y CA -1.344 56.793 58.100 0.063 0.000 1.080 50 Y CB 0.928 39.417 38.460 0.049 0.000 1.190 50 Y HN 0.066 nan 8.280 nan 0.000 0.446 51 A N 4.716 127.237 122.820 -0.500 0.000 2.454 51 A HA 0.901 5.222 4.320 0.001 0.000 0.302 51 A C -1.975 175.292 177.584 -0.529 0.000 1.079 51 A CA -0.725 51.054 52.037 -0.430 0.000 0.731 51 A CB 1.667 20.561 19.000 -0.177 0.000 1.299 51 A HN 0.584 nan 8.150 nan 0.000 0.413 52 V N 0.640 120.345 119.914 -0.350 0.000 2.686 52 V HA 0.625 4.745 4.120 0.001 0.000 0.306 52 V C 0.693 176.713 176.094 -0.124 0.000 1.065 52 V CA 0.364 62.524 62.300 -0.233 0.000 0.894 52 V CB 1.152 32.856 31.823 -0.199 0.000 1.004 52 V HN 2.540 nan 8.190 nan 0.000 0.424 53 A N 3.459 126.227 122.820 -0.086 0.000 2.872 53 A HA 0.071 4.391 4.320 0.001 0.000 0.273 53 A C 1.728 179.281 177.584 -0.052 0.000 1.442 53 A CA 1.431 53.436 52.037 -0.055 0.000 0.801 53 A CB -1.596 17.379 19.000 -0.041 0.000 1.031 53 A HN 2.816 nan 8.150 nan 0.000 0.582 54 G N -3.696 105.067 108.800 -0.062 0.000 2.162 54 G HA2 0.339 4.300 3.960 0.001 0.000 0.260 54 G HA3 0.339 4.300 3.960 0.001 0.000 0.260 54 G C 0.393 175.264 174.900 -0.048 0.000 0.976 54 G CA 1.828 46.898 45.100 -0.050 0.000 0.655 54 G HN 2.618 nan 8.290 nan 0.000 0.533 55 K N 0.671 121.034 120.400 -0.063 0.000 2.502 55 K HA 0.792 5.113 4.320 0.001 0.000 0.254 55 K C 0.399 176.957 176.600 -0.069 0.000 0.947 55 K CA -0.458 55.799 56.287 -0.051 0.000 0.834 55 K CB 0.729 33.206 32.500 -0.038 0.000 1.112 55 K HN 0.591 nan 8.250 nan 0.000 0.427 56 R N 1.484 121.958 120.500 -0.045 0.000 2.734 56 R HA 0.159 4.500 4.340 0.001 0.000 0.266 56 R C 0.857 177.149 176.300 -0.014 0.000 1.044 56 R CA -0.613 55.466 56.100 -0.034 0.000 1.128 56 R CB 0.404 30.709 30.300 0.009 0.000 1.010 56 R HN 0.571 nan 8.270 nan 0.000 0.461 57 L N 1.733 122.967 121.223 0.018 0.000 2.131 57 L HA -0.189 4.152 4.340 0.001 0.000 0.210 57 L C 2.278 179.171 176.870 0.038 0.000 1.092 57 L CA 1.904 56.776 54.840 0.052 0.000 0.759 57 L CB -0.573 41.571 42.059 0.142 0.000 0.903 57 L HN 0.773 nan 8.230 nan 0.000 0.435 58 S N -2.430 113.289 115.700 0.032 0.000 2.555 58 S HA -0.060 4.410 4.470 0.001 0.000 0.230 58 S C 1.128 175.733 174.600 0.009 0.000 0.978 58 S CA 0.823 59.032 58.200 0.016 0.000 0.934 58 S CB -0.216 62.987 63.200 0.005 0.000 0.766 58 S HN 0.378 nan 8.310 nan 0.000 0.533 59 D N 0.645 121.049 120.400 0.007 0.000 2.431 59 D HA 0.327 4.968 4.640 0.001 0.000 0.213 59 D C 0.037 176.338 176.300 0.001 0.000 1.130 59 D CA 0.043 54.044 54.000 0.002 0.000 0.834 59 D CB 0.234 41.034 40.800 -0.001 0.000 0.985 59 D HN 0.461 nan 8.370 nan 0.000 0.504 60 M N 1.138 120.741 119.600 0.004 0.000 2.235 60 M HA 0.243 4.724 4.480 0.001 0.000 0.351 60 M C 0.599 176.901 176.300 0.005 0.000 1.178 60 M CA 0.152 55.454 55.300 0.003 0.000 1.143 60 M CB 1.309 33.913 32.600 0.007 0.000 1.530 60 M HN -0.063 nan 8.290 nan 0.000 0.461 61 E N 0.000 120.202 120.200 0.003 0.000 2.725 61 E HA 0.000 4.351 4.350 0.001 0.000 0.291 61 E CA 0.000 56.402 56.400 0.003 0.000 0.976 61 E CB 0.000 29.701 29.700 0.002 0.000 0.812 61 E HN 0.000 nan 8.360 nan 0.000 0.440