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_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 0.000 177.006 177.300 -0.491 0.000 1.155 1 P CA 0.000 62.949 63.100 -0.252 0.000 0.800 1 P CB 0.000 31.655 31.700 -0.075 0.000 0.726 2 Y N -0.500 119.853 120.300 0.088 0.000 2.328 2 Y HA 0.552 5.103 4.550 0.000 0.000 0.336 2 Y C 0.119 176.116 175.900 0.161 0.000 0.960 2 Y CA -0.869 57.330 58.100 0.166 0.000 1.134 2 Y CB 2.298 40.917 38.460 0.265 0.000 1.166 2 Y HN 0.005 nan 8.280 nan 0.000 0.464 3 V N 3.269 123.342 119.914 0.265 0.000 2.384 3 V HA 0.474 4.594 4.120 0.001 0.000 0.287 3 V C -0.244 176.024 176.094 0.290 0.000 1.020 3 V CA -0.655 61.764 62.300 0.199 0.000 0.850 3 V CB 1.711 33.586 31.823 0.087 0.000 0.987 3 V HN 0.811 nan 8.190 nan 0.000 0.436 4 T N 4.508 119.203 114.554 0.235 0.000 2.779 4 T HA 0.554 4.904 4.350 0.001 0.000 0.280 4 T C -0.356 174.414 174.700 0.116 0.000 0.987 4 T CA -0.353 61.877 62.100 0.218 0.000 0.966 4 T CB 1.550 70.483 68.868 0.110 0.000 0.933 4 T HN 0.348 nan 8.240 nan 0.000 0.442 5 V N 4.319 124.294 119.914 0.103 0.000 2.357 5 V HA 0.462 4.582 4.120 0.001 0.000 0.284 5 V C 0.124 176.237 176.094 0.032 0.000 1.018 5 V CA -0.814 61.517 62.300 0.052 0.000 0.841 5 V CB 1.439 33.286 31.823 0.039 0.000 0.991 5 V HN 0.697 nan 8.190 nan 0.000 0.437 6 K N 6.999 127.401 120.400 0.003 0.000 2.339 6 K HA 0.811 5.131 4.320 0.001 0.000 0.264 6 K C -0.644 175.916 176.600 -0.067 0.000 0.986 6 K CA -0.491 55.781 56.287 -0.025 0.000 0.866 6 K CB 1.077 33.559 32.500 -0.029 0.000 1.103 6 K HN 0.861 nan 8.250 nan 0.000 0.441 7 M N 2.143 121.698 119.600 -0.075 0.000 2.622 7 M HA 0.408 4.888 4.480 0.001 0.000 0.276 7 M C -1.317 174.917 176.300 -0.109 0.000 1.265 7 M CA -1.138 54.097 55.300 -0.108 0.000 0.850 7 M CB 1.146 33.708 32.600 -0.064 0.000 1.720 7 M HN 0.250 nan 8.290 nan 0.000 0.465 8 L N 1.751 122.898 121.223 -0.125 0.000 2.467 8 L HA 0.192 4.532 4.340 0.001 0.000 0.270 8 L C 0.453 177.295 176.870 -0.046 0.000 1.205 8 L CA -0.040 54.748 54.840 -0.087 0.000 0.828 8 L CB 0.332 42.350 42.059 -0.068 0.000 1.101 8 L HN 0.715 nan 8.230 nan 0.000 0.479 9 E N 0.748 120.928 120.200 -0.033 0.000 2.422 9 E HA 0.238 4.588 4.350 0.001 0.000 0.260 9 E C 0.809 177.399 176.600 -0.017 0.000 1.108 9 E CA 0.629 57.015 56.400 -0.022 0.000 0.943 9 E CB 0.367 30.054 29.700 -0.022 0.000 0.961 9 E HN 0.829 nan 8.360 nan 0.000 0.443 10 G N 0.972 109.764 108.800 -0.013 0.000 2.797 10 G HA2 -0.184 3.776 3.960 0.001 0.000 0.195 10 G HA3 -0.184 3.776 3.960 0.001 0.000 0.195 10 G C 0.121 175.017 174.900 -0.008 0.000 1.026 10 G CA -0.602 44.492 45.100 -0.009 0.000 0.759 10 G HN 0.322 nan 8.290 nan 0.000 0.475 11 R N 2.198 122.693 120.500 -0.009 0.000 2.679 11 R HA 0.506 4.846 4.340 0.001 0.000 0.268 11 R C 1.295 177.592 176.300 -0.006 0.000 1.044 11 R CA 0.861 56.956 56.100 -0.007 0.000 1.105 11 R CB 0.338 30.633 30.300 -0.008 0.000 0.989 11 R HN 0.518 nan 8.270 nan 0.000 0.447 12 T N -2.212 112.339 114.554 -0.005 0.000 2.788 12 T HA 0.050 4.400 4.350 0.001 0.000 0.287 12 T C 0.949 175.647 174.700 -0.005 0.000 1.007 12 T CA -0.469 61.628 62.100 -0.004 0.000 1.005 12 T CB 0.961 69.827 68.868 -0.004 0.000 1.012 12 T HN 0.597 nan 8.240 nan 0.000 0.530 13 D N -0.305 120.093 120.400 -0.004 0.000 2.144 13 D HA -0.145 4.495 4.640 0.001 0.000 0.199 13 D C 1.975 178.272 176.300 -0.006 0.000 0.984 13 D CA 1.049 55.046 54.000 -0.005 0.000 0.834 13 D CB -0.030 40.768 40.800 -0.004 0.000 0.955 13 D HN 0.591 nan 8.370 nan 0.000 0.465 14 E N 0.288 120.485 120.200 -0.005 0.000 2.051 14 E HA -0.192 4.158 4.350 0.001 0.000 0.192 14 E C 2.171 178.767 176.600 -0.006 0.000 0.991 14 E CA 0.957 57.353 56.400 -0.006 0.000 0.799 14 E CB -0.231 29.466 29.700 -0.005 0.000 0.748 14 E HN 0.542 nan 8.360 nan 0.000 0.449 15 Q N 0.210 120.007 119.800 -0.006 0.000 2.112 15 Q HA -0.183 4.157 4.340 0.001 0.000 0.206 15 Q C 2.212 178.208 176.000 -0.007 0.000 0.987 15 Q CA 1.561 57.361 55.803 -0.006 0.000 0.858 15 Q CB -0.147 28.588 28.738 -0.005 0.000 0.905 15 Q HN 0.193 nan 8.270 nan 0.000 0.420 16 K N 0.350 120.746 120.400 -0.006 0.000 2.097 16 K HA -0.150 4.170 4.320 0.001 0.000 0.206 16 K C 2.136 178.731 176.600 -0.010 0.000 1.049 16 K CA 0.952 57.236 56.287 -0.006 0.000 0.933 16 K CB -0.167 32.330 32.500 -0.004 0.000 0.717 16 K HN 0.095 nan 8.250 nan 0.000 0.442 17 R N 1.507 122.000 120.500 -0.010 0.000 2.096 17 R HA -0.111 4.230 4.340 0.001 0.000 0.235 17 R C 1.524 177.815 176.300 -0.014 0.000 1.127 17 R CA 1.736 57.828 56.100 -0.013 0.000 0.968 17 R CB -0.134 30.159 30.300 -0.012 0.000 0.861 17 R HN 0.304 nan 8.270 nan 0.000 0.440 18 N N 0.206 118.899 118.700 -0.011 0.000 2.216 18 N HA -0.147 4.593 4.740 0.001 0.000 0.183 18 N C 1.720 177.223 175.510 -0.011 0.000 1.017 18 N CA 0.650 53.693 53.050 -0.011 0.000 0.861 18 N CB -0.040 38.441 38.487 -0.008 0.000 0.986 18 N HN 0.087 nan 8.380 nan 0.000 0.428 19 L N 1.276 122.493 121.223 -0.010 0.000 1.976 19 L HA -0.122 4.219 4.340 0.001 0.000 0.209 19 L C 2.021 178.884 176.870 -0.012 0.000 1.071 19 L CA 1.488 56.323 54.840 -0.008 0.000 0.746 19 L CB -0.682 41.374 42.059 -0.005 0.000 0.890 19 L HN -0.065 nan 8.230 nan 0.000 0.432 20 V N -0.084 119.820 119.914 -0.017 0.000 2.282 20 V HA -0.352 3.769 4.120 0.001 0.000 0.249 20 V C 2.628 178.704 176.094 -0.030 0.000 1.057 20 V CA 2.213 64.497 62.300 -0.028 0.000 1.032 20 V CB -0.638 31.164 31.823 -0.035 0.000 0.645 20 V HN 0.613 nan 8.190 nan 0.000 0.447 21 E N -0.308 119.877 120.200 -0.025 0.000 2.017 21 E HA -0.225 4.125 4.350 0.001 0.000 0.193 21 E C 2.406 178.994 176.600 -0.021 0.000 0.997 21 E CA 1.162 57.548 56.400 -0.024 0.000 0.804 21 E CB -0.029 29.659 29.700 -0.020 0.000 0.757 21 E HN 0.353 nan 8.360 nan 0.000 0.448 22 K N 0.318 120.708 120.400 -0.016 0.000 2.032 22 K HA -0.129 4.192 4.320 0.001 0.000 0.209 22 K C 2.221 178.813 176.600 -0.013 0.000 1.048 22 K CA 0.935 57.214 56.287 -0.013 0.000 0.927 22 K CB -0.721 31.774 32.500 -0.009 0.000 0.712 22 K HN 0.127 nan 8.250 nan 0.000 0.441 23 V N 1.397 121.303 119.914 -0.013 0.000 2.407 23 V HA -0.230 3.891 4.120 0.001 0.000 0.248 23 V C 2.248 178.331 176.094 -0.018 0.000 1.055 23 V CA 2.078 64.371 62.300 -0.011 0.000 1.049 23 V CB -0.656 31.163 31.823 -0.006 0.000 0.662 23 V HN 0.392 nan 8.190 nan 0.000 0.455 24 T N -0.307 114.230 114.554 -0.028 0.000 2.777 24 T HA -0.149 4.202 4.350 0.001 0.000 0.266 24 T C 2.168 176.849 174.700 -0.032 0.000 1.040 24 T CA 1.773 63.850 62.100 -0.038 0.000 1.141 24 T CB -0.320 68.519 68.868 -0.048 0.000 0.868 24 T HN 0.768 nan 8.240 nan 0.000 0.444 25 E N 1.214 121.399 120.200 -0.025 0.000 2.106 25 E HA 0.133 4.483 4.350 0.001 0.000 0.192 25 E C 2.329 178.918 176.600 -0.017 0.000 0.984 25 E CA 1.329 57.717 56.400 -0.021 0.000 0.806 25 E CB -1.051 28.638 29.700 -0.017 0.000 0.750 25 E HN 0.608 nan 8.360 nan 0.000 0.458 26 A N 0.269 123.081 122.820 -0.014 0.000 1.972 26 A HA 0.052 4.372 4.320 0.001 0.000 0.219 26 A C 2.681 180.259 177.584 -0.011 0.000 1.169 26 A CA 1.713 53.744 52.037 -0.010 0.000 0.635 26 A CB -0.356 18.640 19.000 -0.006 0.000 0.810 26 A HN 0.424 nan 8.150 nan 0.000 0.446 27 V N 0.134 120.038 119.914 -0.016 0.000 2.302 27 V HA -0.207 3.914 4.120 0.001 0.000 0.243 27 V C 2.494 178.575 176.094 -0.022 0.000 1.036 27 V CA 2.120 64.410 62.300 -0.018 0.000 1.020 27 V CB -0.606 31.201 31.823 -0.027 0.000 0.657 27 V HN 0.689 nan 8.190 nan 0.000 0.453 28 K N 0.759 121.143 120.400 -0.027 0.000 2.020 28 K HA -0.269 4.052 4.320 0.001 0.000 0.212 28 K C 2.089 178.677 176.600 -0.019 0.000 1.050 28 K CA 2.460 58.731 56.287 -0.027 0.000 0.929 28 K CB -0.224 32.259 32.500 -0.028 0.000 0.714 28 K HN 0.543 nan 8.250 nan 0.000 0.443 29 E N -0.149 120.041 120.200 -0.015 0.000 2.347 29 E HA -0.086 4.264 4.350 0.001 0.000 0.196 29 E C 1.571 178.166 176.600 -0.009 0.000 1.008 29 E CA 1.476 57.869 56.400 -0.011 0.000 0.852 29 E CB -0.559 29.135 29.700 -0.010 0.000 0.783 29 E HN 0.467 nan 8.360 nan 0.000 0.505 30 T N -1.120 113.429 114.554 -0.008 0.000 3.001 30 T HA 0.027 4.377 4.350 0.001 0.000 0.251 30 T C 1.809 176.506 174.700 -0.004 0.000 1.040 30 T CA 1.447 63.544 62.100 -0.005 0.000 0.985 30 T CB 0.181 69.047 68.868 -0.003 0.000 1.011 30 T HN 0.579 nan 8.240 nan 0.000 0.509 31 T N -3.310 111.240 114.554 -0.007 0.000 2.986 31 T HA 0.435 4.785 4.350 0.001 0.000 0.264 31 T C 1.735 176.430 174.700 -0.008 0.000 0.964 31 T CA 0.998 63.094 62.100 -0.006 0.000 0.895 31 T CB 0.353 69.217 68.868 -0.007 0.000 1.163 31 T HN 0.370 nan 8.240 nan 0.000 0.517 32 G N 1.740 110.533 108.800 -0.011 0.000 2.195 32 G HA2 -0.039 3.922 3.960 0.001 0.000 0.246 32 G HA3 -0.039 3.922 3.960 0.001 0.000 0.246 32 G C 0.471 175.361 174.900 -0.017 0.000 0.984 32 G CA -0.050 45.043 45.100 -0.012 0.000 0.633 32 G HN 1.304 nan 8.290 nan 0.000 0.525 33 A N 0.406 123.213 122.820 -0.023 0.000 2.466 33 A HA 0.614 4.934 4.320 0.001 0.000 0.238 33 A C 1.012 178.575 177.584 -0.037 0.000 1.074 33 A CA 1.108 53.125 52.037 -0.033 0.000 0.774 33 A CB 0.225 19.197 19.000 -0.047 0.000 1.015 33 A HN 1.929 nan 8.150 nan 0.000 0.498 34 S N 0.996 116.672 115.700 -0.040 0.000 2.554 34 S HA 0.305 4.776 4.470 0.001 0.000 0.278 34 S C 0.601 175.170 174.600 -0.052 0.000 1.242 34 S CA -0.309 57.868 58.200 -0.039 0.000 1.051 34 S CB 1.227 64.408 63.200 -0.032 0.000 0.986 34 S HN 0.727 nan 8.310 nan 0.000 0.502 35 E N 1.623 121.795 120.200 -0.048 0.000 2.136 35 E HA -0.260 4.090 4.350 0.001 0.000 0.208 35 E C 1.747 178.307 176.600 -0.067 0.000 1.035 35 E CA 1.807 58.174 56.400 -0.055 0.000 0.838 35 E CB -0.141 29.532 29.700 -0.044 0.000 0.748 35 E HN 0.915 nan 8.360 nan 0.000 0.459 36 E N 0.739 120.905 120.200 -0.056 0.000 2.516 36 E HA -0.136 4.214 4.350 0.001 0.000 0.199 36 E C 0.935 177.491 176.600 -0.074 0.000 1.069 36 E CA 0.729 57.094 56.400 -0.058 0.000 0.876 36 E CB 0.164 29.840 29.700 -0.040 0.000 0.843 36 E HN 0.107 nan 8.360 nan 0.000 0.530 37 K N 0.600 120.945 120.400 -0.092 0.000 2.374 37 K HA 0.346 4.667 4.320 0.001 0.000 0.202 37 K C 0.337 176.812 176.600 -0.209 0.000 1.040 37 K CA -0.187 56.024 56.287 -0.126 0.000 1.085 37 K CB 1.093 33.538 32.500 -0.092 0.000 0.873 37 K HN 0.179 nan 8.250 nan 0.000 0.539 38 I N 1.959 122.421 120.570 -0.181 0.000 2.330 38 I HA 0.194 4.364 4.170 0.001 0.000 0.289 38 I C -0.395 175.587 176.117 -0.224 0.000 1.001 38 I CA -0.892 60.284 61.300 -0.206 0.000 1.193 38 I CB 1.701 39.624 38.000 -0.129 0.000 1.345 38 I HN -0.372 nan 8.210 nan 0.000 0.461 39 V N 7.293 127.025 119.914 -0.303 0.000 2.555 39 V HA 0.472 4.592 4.120 0.001 0.000 0.302 39 V C -0.129 175.807 176.094 -0.264 0.000 1.038 39 V CA -0.687 61.433 62.300 -0.300 0.000 0.887 39 V CB 2.364 34.009 31.823 -0.297 0.000 0.991 39 V HN 0.383 nan 8.190 nan 0.000 0.434 40 V N 4.838 124.555 119.914 -0.328 0.000 2.487 40 V HA 0.556 4.677 4.120 0.001 0.000 0.298 40 V C -0.889 175.013 176.094 -0.321 0.000 1.028 40 V CA -0.508 61.669 62.300 -0.205 0.000 0.860 40 V CB 1.590 33.354 31.823 -0.098 0.000 0.991 40 V HN 0.671 nan 8.190 nan 0.000 0.427 41 F N 4.490 124.466 119.950 0.043 0.000 2.469 41 F HA 0.657 5.184 4.527 -0.000 0.000 0.332 41 F C 0.158 175.969 175.800 0.019 0.000 1.103 41 F CA -0.668 57.353 58.000 0.035 0.000 0.979 41 F CB 1.584 40.610 39.000 0.043 0.000 1.137 41 F HN 0.221 nan 8.300 nan 0.000 0.463 42 I N 2.525 123.204 120.570 0.181 0.000 2.378 42 I HA 0.343 4.514 4.170 0.001 0.000 0.291 42 I C -0.789 175.383 176.117 0.092 0.000 0.992 42 I CA -0.498 60.863 61.300 0.101 0.000 1.154 42 I CB 1.719 39.750 38.000 0.051 0.000 1.315 42 I HN 0.603 nan 8.210 nan 0.000 0.448 43 E N 5.786 126.022 120.200 0.060 0.000 2.218 43 E HA 0.356 4.706 4.350 0.001 0.000 0.263 43 E C -1.207 175.398 176.600 0.008 0.000 0.879 43 E CA -0.625 55.796 56.400 0.035 0.000 0.762 43 E CB 2.135 31.851 29.700 0.026 0.000 1.166 43 E HN 0.500 nan 8.360 nan 0.000 0.415 44 E N 3.303 123.506 120.200 0.005 0.000 2.191 44 E HA 0.389 4.739 4.350 0.001 0.000 0.278 44 E C -0.483 176.109 176.600 -0.014 0.000 0.972 44 E CA -0.362 56.030 56.400 -0.013 0.000 0.804 44 E CB 1.608 31.302 29.700 -0.010 0.000 1.110 44 E HN 0.287 nan 8.360 nan 0.000 0.394 45 M N 1.757 121.337 119.600 -0.034 0.000 2.598 45 M HA 0.458 4.939 4.480 0.001 0.000 0.317 45 M C -0.025 176.266 176.300 -0.016 0.000 1.201 45 M CA -0.644 54.648 55.300 -0.013 0.000 0.971 45 M CB 1.697 34.267 32.600 -0.049 0.000 1.657 45 M HN 0.185 nan 8.290 nan 0.000 0.470 46 R N 0.375 120.873 120.500 -0.003 0.000 2.540 46 R HA 0.304 4.644 4.340 0.001 0.000 0.287 46 R C 0.535 176.865 176.300 0.051 0.000 0.980 46 R CA -0.545 55.528 56.100 -0.045 0.000 0.966 46 R CB 1.350 31.515 30.300 -0.225 0.000 1.106 46 R HN 0.593 nan 8.270 nan 0.000 0.480 47 K N 0.952 121.382 120.400 0.051 0.000 2.281 47 K HA -0.154 4.166 4.320 0.001 0.000 0.203 47 K C 0.745 177.420 176.600 0.124 0.000 1.046 47 K CA 1.544 57.897 56.287 0.111 0.000 0.938 47 K CB 0.104 32.648 32.500 0.072 0.000 0.737 47 K HN 0.603 nan 8.250 nan 0.000 0.458 48 D N -1.013 119.442 120.400 0.091 0.000 2.328 48 D HA -0.068 4.572 4.640 0.001 0.000 0.221 48 D C 0.665 177.168 176.300 0.338 0.000 1.072 48 D CA 0.564 54.649 54.000 0.142 0.000 0.850 48 D CB 0.084 40.937 40.800 0.088 0.000 0.922 48 D HN 0.172 nan 8.370 nan 0.000 0.516 49 H N -1.273 117.845 119.070 0.080 0.000 2.923 49 H HA 0.237 4.793 4.556 0.001 0.000 0.268 49 H C -1.313 174.107 175.328 0.153 0.000 1.148 49 H CA -0.596 55.502 56.048 0.084 0.000 1.146 49 H CB 0.074 29.876 29.762 0.066 0.000 1.607 49 H HN 0.128 nan 8.280 nan 0.000 0.566 50 Y N 1.091 121.458 120.300 0.111 0.000 2.346 50 Y HA 0.662 5.212 4.550 0.000 0.000 0.332 50 Y C -1.394 174.529 175.900 0.038 0.000 0.985 50 Y CA -1.469 56.667 58.100 0.059 0.000 1.112 50 Y CB 0.784 39.275 38.460 0.051 0.000 1.170 50 Y HN 0.068 nan 8.280 nan 0.000 0.447 51 A N 4.817 127.368 122.820 -0.449 0.000 2.435 51 A HA 0.903 5.223 4.320 0.001 0.000 0.304 51 A C -1.943 175.336 177.584 -0.509 0.000 1.064 51 A CA -0.721 51.062 52.037 -0.423 0.000 0.727 51 A CB 1.638 20.532 19.000 -0.176 0.000 1.284 51 A HN 0.581 nan 8.150 nan 0.000 0.415 52 V N 0.700 120.397 119.914 -0.362 0.000 2.686 52 V HA 0.629 4.749 4.120 0.001 0.000 0.306 52 V C 0.664 176.679 176.094 -0.132 0.000 1.065 52 V CA 0.321 62.476 62.300 -0.241 0.000 0.894 52 V CB 1.129 32.817 31.823 -0.225 0.000 1.004 52 V HN 2.513 nan 8.190 nan 0.000 0.424 53 A N 3.507 126.274 122.820 -0.089 0.000 2.822 53 A HA 0.083 4.404 4.320 0.001 0.000 0.287 53 A C 1.733 179.284 177.584 -0.056 0.000 1.479 53 A CA 1.361 53.364 52.037 -0.058 0.000 0.779 53 A CB -1.581 17.392 19.000 -0.045 0.000 1.022 53 A HN 2.807 nan 8.150 nan 0.000 0.532 54 G N -2.223 106.538 108.800 -0.065 0.000 2.168 54 G HA2 -0.274 3.686 3.960 0.001 0.000 0.263 54 G HA3 -0.274 3.686 3.960 0.001 0.000 0.263 54 G C 0.047 174.915 174.900 -0.054 0.000 0.977 54 G CA 1.073 46.141 45.100 -0.053 0.000 0.659 54 G HN 1.118 nan 8.290 nan 0.000 0.533 55 K N 0.692 121.050 120.400 -0.070 0.000 2.450 55 K HA 0.375 4.696 4.320 0.001 0.000 0.257 55 K C 0.752 177.303 176.600 -0.082 0.000 0.953 55 K CA -0.729 55.522 56.287 -0.060 0.000 0.844 55 K CB 1.213 33.685 32.500 -0.046 0.000 1.103 55 K HN 0.366 nan 8.250 nan 0.000 0.429 56 R N 1.850 122.318 120.500 -0.054 0.000 2.734 56 R HA 0.025 4.365 4.340 0.001 0.000 0.266 56 R C 1.462 177.746 176.300 -0.026 0.000 1.044 56 R CA -0.459 55.614 56.100 -0.043 0.000 1.128 56 R CB 0.350 30.657 30.300 0.011 0.000 1.010 56 R HN 0.313 nan 8.270 nan 0.000 0.461 57 L N 1.715 122.938 121.223 -0.001 0.000 2.083 57 L HA -0.218 4.123 4.340 0.001 0.000 0.209 57 L C 2.431 179.324 176.870 0.039 0.000 1.083 57 L CA 2.022 56.885 54.840 0.038 0.000 0.752 57 L CB -0.702 41.433 42.059 0.127 0.000 0.899 57 L HN 0.807 nan 8.230 nan 0.000 0.433 58 S N -1.918 113.809 115.700 0.045 0.000 2.442 58 S HA -0.140 4.331 4.470 0.001 0.000 0.236 58 S C 1.331 175.944 174.600 0.022 0.000 1.007 58 S CA 1.243 59.464 58.200 0.035 0.000 0.965 58 S CB -0.334 62.891 63.200 0.040 0.000 0.773 58 S HN 0.409 nan 8.310 nan 0.000 0.504 59 D N 0.831 121.240 120.400 0.015 0.000 2.363 59 D HA 0.299 4.940 4.640 0.001 0.000 0.214 59 D C -0.020 176.281 176.300 0.003 0.000 1.093 59 D CA 0.111 54.116 54.000 0.007 0.000 0.837 59 D CB 0.072 40.874 40.800 0.003 0.000 0.948 59 D HN 0.496 nan 8.370 nan 0.000 0.507 60 M N 0.840 120.442 119.600 0.004 0.000 2.185 60 M HA 0.227 4.708 4.480 0.001 0.000 0.357 60 M C 0.489 176.792 176.300 0.005 0.000 1.260 60 M CA 0.172 55.473 55.300 0.002 0.000 1.124 60 M CB 1.808 34.410 32.600 0.002 0.000 1.600 60 M HN -0.164 nan 8.290 nan 0.000 0.467 61 E N 0.000 120.202 120.200 0.003 0.000 2.725 61 E HA 0.000 4.350 4.350 0.001 0.000 0.291 61 E CA 0.000 56.402 56.400 0.004 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