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 4ota_1_M DATA FIRST_RESID 1 DATA SEQUENCE PIAQIHILEG RSDEQKETLI REVSEAISRS LDAPLTSVRV IITEMAKGHF DATA SEQUENCE GIGGELASKV RR 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 0.000 177.297 177.300 -0.005 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.002 0.000 0.726 2 I N 1.127 121.694 120.570 -0.005 0.000 2.439 2 I HA 0.690 4.860 4.170 0.000 0.000 0.285 2 I C -0.232 175.880 176.117 -0.008 0.000 1.021 2 I CA -0.579 60.716 61.300 -0.008 0.000 1.091 2 I CB 2.000 39.996 38.000 -0.007 0.000 1.242 2 I HN 0.555 nan 8.210 nan 0.000 0.439 3 A N 5.973 128.784 122.820 -0.014 0.000 2.330 3 A HA 0.693 5.013 4.320 0.000 0.000 0.327 3 A C -0.750 176.815 177.584 -0.031 0.000 1.155 3 A CA -0.497 51.530 52.037 -0.016 0.000 0.803 3 A CB 1.491 20.483 19.000 -0.015 0.000 1.208 3 A HN 0.714 nan 8.150 nan 0.000 0.477 4 Q N 2.271 122.050 119.800 -0.035 0.000 2.325 4 Q HA 0.645 4.985 4.340 0.000 0.000 0.270 4 Q C -1.793 174.150 176.000 -0.095 0.000 1.020 4 Q CA -0.381 55.373 55.803 -0.082 0.000 0.785 4 Q CB 1.013 29.703 28.738 -0.080 0.000 1.259 4 Q HN 0.688 nan 8.270 nan 0.000 0.452 5 I N 3.250 123.736 120.570 -0.139 0.000 2.378 5 I HA 0.299 4.469 4.170 0.000 0.000 0.291 5 I C -0.788 175.208 176.117 -0.203 0.000 0.992 5 I CA -0.768 60.468 61.300 -0.107 0.000 1.154 5 I CB 1.526 39.488 38.000 -0.064 0.000 1.315 5 I HN 0.652 nan 8.210 nan 0.000 0.448 6 H N 6.486 125.512 119.070 -0.074 0.000 2.556 6 H HA 0.607 5.163 4.556 0.000 0.000 0.310 6 H C -0.386 174.846 175.328 -0.159 0.000 1.057 6 H CA -0.397 55.583 56.048 -0.113 0.000 1.264 6 H CB 0.921 30.602 29.762 -0.136 0.000 1.404 6 H HN 0.475 nan 8.280 nan 0.000 0.462 7 I N 0.116 120.653 120.570 -0.054 0.000 3.002 7 I HA 0.441 4.611 4.170 0.000 0.000 0.310 7 I C -0.869 175.190 176.117 -0.097 0.000 1.087 7 I CA -1.297 59.949 61.300 -0.090 0.000 1.017 7 I CB 1.963 39.927 38.000 -0.060 0.000 1.226 7 I HN 0.316 nan 8.210 nan 0.000 0.443 8 L N 2.735 123.899 121.223 -0.098 0.000 2.417 8 L HA 0.241 4.581 4.340 0.000 0.000 0.268 8 L C 0.805 177.659 176.870 -0.026 0.000 1.158 8 L CA -0.253 54.553 54.840 -0.057 0.000 0.819 8 L CB 0.838 42.883 42.059 -0.022 0.000 1.112 8 L HN 0.771 nan 8.230 nan 0.000 0.458 9 E N 1.729 121.922 120.200 -0.012 0.000 2.408 9 E HA 0.252 4.602 4.350 0.000 0.000 0.259 9 E C 0.593 177.188 176.600 -0.008 0.000 1.110 9 E CA 0.283 56.677 56.400 -0.010 0.000 0.929 9 E CB 0.819 30.513 29.700 -0.009 0.000 0.971 9 E HN 0.791 nan 8.360 nan 0.000 0.438 10 G N 1.613 110.408 108.800 -0.008 0.000 2.367 10 G HA2 -0.162 3.798 3.960 0.000 0.000 0.181 10 G HA3 -0.162 3.798 3.960 0.000 0.000 0.181 10 G C 0.050 174.946 174.900 -0.006 0.000 1.000 10 G CA -0.303 44.794 45.100 -0.006 0.000 0.693 10 G HN 0.451 nan 8.290 nan 0.000 0.480 11 R N 1.601 122.096 120.500 -0.009 0.000 2.500 11 R HA 0.689 5.029 4.340 0.000 0.000 0.275 11 R C 1.066 177.361 176.300 -0.009 0.000 1.051 11 R CA 0.370 56.464 56.100 -0.009 0.000 1.088 11 R CB 1.081 31.373 30.300 -0.012 0.000 1.063 11 R HN 0.473 nan 8.270 nan 0.000 0.511 12 S N -0.039 115.657 115.700 -0.008 0.000 2.645 12 S HA 0.134 4.604 4.470 0.000 0.000 0.266 12 S C 0.261 174.856 174.600 -0.009 0.000 1.258 12 S CA -0.604 57.591 58.200 -0.007 0.000 0.990 12 S CB 0.889 64.085 63.200 -0.006 0.000 0.967 12 S HN 0.488 nan 8.310 nan 0.000 0.556 13 D N 0.829 121.224 120.400 -0.008 0.000 2.178 13 D HA -0.037 4.604 4.640 0.000 0.000 0.201 13 D C 1.756 178.050 176.300 -0.009 0.000 0.980 13 D CA 1.356 55.350 54.000 -0.009 0.000 0.842 13 D CB -0.289 40.506 40.800 -0.008 0.000 0.948 13 D HN 0.694 nan 8.370 nan 0.000 0.472 14 E N 0.460 120.655 120.200 -0.008 0.000 2.047 14 E HA -0.130 4.220 4.350 0.000 0.000 0.191 14 E C 2.142 178.738 176.600 -0.008 0.000 0.987 14 E CA 0.830 57.226 56.400 -0.007 0.000 0.799 14 E CB -0.149 29.548 29.700 -0.006 0.000 0.752 14 E HN 0.365 nan 8.360 nan 0.000 0.449 15 Q N 0.386 120.181 119.800 -0.008 0.000 2.096 15 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 15 Q C 1.992 177.984 176.000 -0.012 0.000 0.982 15 Q CA 1.295 57.092 55.803 -0.009 0.000 0.850 15 Q CB -0.114 28.618 28.738 -0.009 0.000 0.901 15 Q HN 0.201 nan 8.270 nan 0.000 0.422 16 K N 0.531 120.923 120.400 -0.014 0.000 2.148 16 K HA -0.127 4.193 4.320 0.000 0.000 0.204 16 K C 1.918 178.508 176.600 -0.017 0.000 1.050 16 K CA 0.727 57.004 56.287 -0.018 0.000 0.942 16 K CB 0.005 32.493 32.500 -0.020 0.000 0.724 16 K HN 0.234 nan 8.250 nan 0.000 0.446 17 E N 0.436 120.627 120.200 -0.013 0.000 2.106 17 E HA -0.120 4.230 4.350 0.000 0.000 0.192 17 E C 1.573 178.166 176.600 -0.011 0.000 0.984 17 E CA 1.107 57.500 56.400 -0.012 0.000 0.806 17 E CB 0.211 29.905 29.700 -0.010 0.000 0.750 17 E HN 0.210 nan 8.360 nan 0.000 0.458 18 T N 1.393 115.940 114.554 -0.010 0.000 2.812 18 T HA -0.124 4.226 4.350 0.000 0.000 0.264 18 T C 1.800 176.494 174.700 -0.010 0.000 1.042 18 T CA 0.690 62.785 62.100 -0.009 0.000 1.140 18 T CB -0.170 68.694 68.868 -0.007 0.000 0.870 18 T HN 0.091 nan 8.240 nan 0.000 0.445 19 L N 1.217 122.432 121.223 -0.012 0.000 2.012 19 L HA 0.009 4.350 4.340 0.000 0.000 0.210 19 L C 2.124 178.984 176.870 -0.016 0.000 1.073 19 L CA 1.623 56.455 54.840 -0.014 0.000 0.748 19 L CB -0.598 41.450 42.059 -0.018 0.000 0.891 19 L HN 0.257 nan 8.230 nan 0.000 0.431 20 I N -0.906 119.654 120.570 -0.017 0.000 2.286 20 I HA -0.282 3.888 4.170 0.000 0.000 0.248 20 I C 2.767 178.876 176.117 -0.014 0.000 1.115 20 I CA 1.266 62.556 61.300 -0.018 0.000 1.392 20 I CB -0.344 37.644 38.000 -0.019 0.000 1.065 20 I HN 0.323 nan 8.210 nan 0.000 0.418 21 R N 0.632 121.125 120.500 -0.011 0.000 2.062 21 R HA -0.123 4.217 4.340 0.000 0.000 0.226 21 R C 2.197 178.492 176.300 -0.008 0.000 1.125 21 R CA 1.105 57.199 56.100 -0.009 0.000 0.966 21 R CB 0.007 30.302 30.300 -0.008 0.000 0.861 21 R HN 0.267 nan 8.270 nan 0.000 0.433 22 E N 0.304 120.499 120.200 -0.008 0.000 2.058 22 E HA -0.155 4.195 4.350 0.000 0.000 0.194 22 E C 2.066 178.663 176.600 -0.006 0.000 0.997 22 E CA 1.148 57.544 56.400 -0.006 0.000 0.801 22 E CB -0.294 29.402 29.700 -0.006 0.000 0.746 22 E HN 0.152 nan 8.360 nan 0.000 0.450 23 V N 1.230 121.139 119.914 -0.008 0.000 2.427 23 V HA -0.200 3.920 4.120 0.000 0.000 0.248 23 V C 2.428 178.517 176.094 -0.008 0.000 1.051 23 V CA 1.660 63.955 62.300 -0.008 0.000 1.048 23 V CB -0.364 31.452 31.823 -0.012 0.000 0.666 23 V HN 0.184 nan 8.190 nan 0.000 0.456 24 S N -0.688 115.006 115.700 -0.009 0.000 2.382 24 S HA -0.173 4.297 4.470 0.000 0.000 0.228 24 S C 1.919 176.516 174.600 -0.006 0.000 1.027 24 S CA 1.303 59.498 58.200 -0.008 0.000 0.991 24 S CB -0.203 62.992 63.200 -0.009 0.000 0.823 24 S HN 0.660 nan 8.310 nan 0.000 0.469 25 E N 1.471 121.668 120.200 -0.005 0.000 2.047 25 E HA -0.076 4.274 4.350 0.000 0.000 0.191 25 E C 2.444 179.043 176.600 -0.003 0.000 0.987 25 E CA 1.057 57.454 56.400 -0.004 0.000 0.799 25 E CB -0.419 29.279 29.700 -0.004 0.000 0.752 25 E HN 0.491 nan 8.360 nan 0.000 0.449 26 A N 1.760 124.578 122.820 -0.003 0.000 1.892 26 A HA -0.199 4.121 4.320 0.000 0.000 0.218 26 A C 2.303 179.886 177.584 -0.002 0.000 1.188 26 A CA 1.362 53.398 52.037 -0.002 0.000 0.631 26 A CB -0.764 18.235 19.000 -0.002 0.000 0.822 26 A HN 0.148 nan 8.150 nan 0.000 0.447 27 I N -0.701 119.867 120.570 -0.003 0.000 2.179 27 I HA -0.221 3.949 4.170 0.000 0.000 0.242 27 I C 2.895 179.010 176.117 -0.002 0.000 1.088 27 I CA 1.566 62.864 61.300 -0.002 0.000 1.357 27 I CB -0.297 37.701 38.000 -0.003 0.000 1.051 27 I HN 0.468 nan 8.210 nan 0.000 0.409 28 S N 0.684 116.382 115.700 -0.003 0.000 2.370 28 S HA -0.239 4.231 4.470 0.000 0.000 0.226 28 S C 2.237 176.836 174.600 -0.002 0.000 1.033 28 S CA 1.464 59.663 58.200 -0.002 0.000 1.011 28 S CB -0.224 62.974 63.200 -0.003 0.000 0.852 28 S HN 0.287 nan 8.310 nan 0.000 0.457 29 R N 0.275 120.774 120.500 -0.001 0.000 2.070 29 R HA -0.011 4.329 4.340 0.000 0.000 0.232 29 R C 2.688 178.988 176.300 -0.000 0.000 1.138 29 R CA 1.824 57.923 56.100 -0.001 0.000 0.936 29 R CB -0.555 29.745 30.300 -0.001 0.000 0.839 29 R HN 0.447 nan 8.270 nan 0.000 0.429 30 S N 0.653 116.353 115.700 -0.000 0.000 2.370 30 S HA -0.108 4.362 4.470 0.000 0.000 0.226 30 S C 1.632 176.232 174.600 0.001 0.000 1.033 30 S CA 1.132 59.332 58.200 0.000 0.000 1.011 30 S CB -0.069 63.132 63.200 0.001 0.000 0.852 30 S HN 0.300 nan 8.310 nan 0.000 0.457 31 L N 0.791 122.015 121.223 0.000 0.000 2.640 31 L HA 0.230 4.570 4.340 0.000 0.000 0.230 31 L C 0.165 177.035 176.870 -0.000 0.000 1.123 31 L CA 0.024 54.864 54.840 0.000 0.000 0.900 31 L CB -0.254 41.805 42.059 0.000 0.000 1.146 31 L HN 0.159 nan 8.230 nan 0.000 0.484 32 D N 1.484 121.884 120.400 -0.000 0.000 2.723 32 D HA -0.158 4.482 4.640 0.000 0.000 0.236 32 D C 0.190 176.490 176.300 -0.001 0.000 1.138 32 D CA 0.786 54.786 54.000 -0.000 0.000 0.676 32 D CB -0.121 40.679 40.800 -0.000 0.000 1.069 32 D HN 0.405 nan 8.370 nan 0.000 0.430 33 A N 0.902 123.722 122.820 -0.001 0.000 2.325 33 A HA 0.689 5.009 4.320 0.000 0.000 0.333 33 A C -2.258 175.324 177.584 -0.002 0.000 1.155 33 A CA -1.120 50.916 52.037 -0.001 0.000 0.814 33 A CB 1.229 20.228 19.000 -0.001 0.000 1.206 33 A HN -0.002 nan 8.150 nan 0.000 0.482 34 P HA 0.013 nan 4.420 nan 0.000 0.267 34 P C 0.863 178.161 177.300 -0.003 0.000 1.209 34 P CA -0.245 62.854 63.100 -0.002 0.000 0.763 34 P CB 0.637 32.336 31.700 -0.002 0.000 0.816 35 L N 4.848 126.069 121.223 -0.003 0.000 2.051 35 L HA -0.210 4.130 4.340 0.000 0.000 0.214 35 L C 2.304 179.171 176.870 -0.004 0.000 1.076 35 L CA 2.925 57.763 54.840 -0.004 0.000 0.758 35 L CB -1.830 40.227 42.059 -0.004 0.000 0.890 35 L HN 0.531 nan 8.230 nan 0.000 0.433 36 T N -3.898 110.653 114.554 -0.004 0.000 3.077 36 T HA -0.109 4.241 4.350 0.000 0.000 0.269 36 T C 1.744 176.441 174.700 -0.004 0.000 1.146 36 T CA 1.098 63.195 62.100 -0.004 0.000 1.091 36 T CB -0.764 68.101 68.868 -0.004 0.000 0.892 36 T HN 0.571 nan 8.240 nan 0.000 0.533 37 S N 0.037 115.735 115.700 -0.004 0.000 2.524 37 S HA 0.263 4.733 4.470 0.000 0.000 0.216 37 S C 0.534 175.131 174.600 -0.005 0.000 0.987 37 S CA -0.537 57.661 58.200 -0.004 0.000 0.909 37 S CB -0.304 62.895 63.200 -0.003 0.000 0.781 37 S HN 0.345 nan 8.310 nan 0.000 0.521 38 V N 2.485 122.395 119.914 -0.006 0.000 2.555 38 V HA 0.501 4.621 4.120 0.000 0.000 0.286 38 V C 0.147 176.236 176.094 -0.009 0.000 1.044 38 V CA -0.342 61.954 62.300 -0.007 0.000 1.026 38 V CB 0.600 32.419 31.823 -0.007 0.000 0.981 38 V HN 0.273 nan 8.190 nan 0.000 0.480 39 R N 3.058 123.551 120.500 -0.010 0.000 2.480 39 R HA 0.726 5.066 4.340 0.000 0.000 0.306 39 R C -1.314 174.975 176.300 -0.017 0.000 0.958 39 R CA -0.321 55.771 56.100 -0.013 0.000 0.861 39 R CB 2.032 32.325 30.300 -0.012 0.000 1.171 39 R HN 0.560 nan 8.270 nan 0.000 0.445 40 V N 5.258 125.159 119.914 -0.021 0.000 2.604 40 V HA 0.566 4.687 4.120 0.000 0.000 0.305 40 V C -0.262 175.809 176.094 -0.038 0.000 1.043 40 V CA -0.718 61.565 62.300 -0.029 0.000 0.888 40 V CB 2.031 33.838 31.823 -0.027 0.000 0.995 40 V HN 0.631 nan 8.190 nan 0.000 0.429 41 I N 5.170 125.708 120.570 -0.052 0.000 2.436 41 I HA 0.501 4.671 4.170 0.000 0.000 0.289 41 I C -0.690 175.369 176.117 -0.098 0.000 1.010 41 I CA -0.375 60.884 61.300 -0.067 0.000 1.098 41 I CB 1.980 39.937 38.000 -0.072 0.000 1.266 41 I HN 0.420 nan 8.210 nan 0.000 0.434 42 I N 5.254 125.770 120.570 -0.091 0.000 2.359 42 I HA 0.346 4.516 4.170 0.000 0.000 0.294 42 I C -0.280 175.759 176.117 -0.131 0.000 0.987 42 I CA -0.164 61.071 61.300 -0.109 0.000 1.225 42 I CB 1.782 39.740 38.000 -0.071 0.000 1.366 42 I HN 0.489 nan 8.210 nan 0.000 0.466 43 T N 5.351 119.786 114.554 -0.198 0.000 2.847 43 T HA 0.280 4.630 4.350 0.000 0.000 0.291 43 T C -0.436 174.209 174.700 -0.091 0.000 0.998 43 T CA -0.677 61.316 62.100 -0.179 0.000 0.967 43 T CB 0.948 69.595 68.868 -0.369 0.000 0.954 43 T HN 0.466 nan 8.240 nan 0.000 0.441 44 E N 3.204 123.386 120.200 -0.030 0.000 2.301 44 E HA 0.453 4.803 4.350 0.000 0.000 0.275 44 E C -0.359 176.266 176.600 0.042 0.000 1.030 44 E CA -0.411 55.986 56.400 -0.005 0.000 0.852 44 E CB 1.099 30.795 29.700 -0.007 0.000 1.060 44 E HN 0.516 nan 8.360 nan 0.000 0.401 45 M N 1.712 121.333 119.600 0.034 0.000 2.364 45 M HA 0.446 4.926 4.480 0.000 0.000 0.334 45 M C -0.291 176.045 176.300 0.061 0.000 1.107 45 M CA -0.870 54.480 55.300 0.083 0.000 0.988 45 M CB 1.931 34.559 32.600 0.046 0.000 1.673 45 M HN 0.445 nan 8.290 nan 0.000 0.441 46 A N 2.545 125.402 122.820 0.062 0.000 2.445 46 A HA 0.237 4.557 4.320 0.000 0.000 0.242 46 A C 0.968 178.545 177.584 -0.011 0.000 1.075 46 A CA -0.372 51.616 52.037 -0.081 0.000 0.777 46 A CB 0.337 19.093 19.000 -0.406 0.000 1.013 46 A HN 0.978 nan 8.150 nan 0.000 0.493 47 K N 2.065 122.460 120.400 -0.010 0.000 2.218 47 K HA -0.155 4.165 4.320 0.000 0.000 0.205 47 K C 1.359 177.998 176.600 0.065 0.000 1.046 47 K CA 1.583 57.900 56.287 0.051 0.000 0.933 47 K CB -0.112 32.404 32.500 0.026 0.000 0.728 47 K HN 0.754 nan 8.250 nan 0.000 0.454 48 G N -0.235 108.560 108.800 -0.008 0.000 3.371 48 G HA2 -0.027 3.933 3.960 0.000 0.000 0.248 48 G HA3 -0.027 3.933 3.960 0.000 0.000 0.248 48 G C 0.432 175.439 174.900 0.178 0.000 1.161 48 G CA -0.249 44.872 45.100 0.034 0.000 0.796 48 G HN 0.422 nan 8.290 nan 0.000 0.539 49 H N -1.371 117.758 119.070 0.098 0.000 2.784 49 H HA 0.285 4.841 4.556 0.000 0.000 0.273 49 H C -0.908 174.535 175.328 0.191 0.000 1.112 49 H CA -0.556 55.555 56.048 0.105 0.000 1.162 49 H CB 0.899 30.712 29.762 0.084 0.000 1.586 49 H HN 0.227 nan 8.280 nan 0.000 0.548 50 F N 1.401 121.416 119.950 0.109 0.000 2.507 50 F HA 0.542 5.069 4.527 0.000 0.000 0.328 50 F C -0.218 175.600 175.800 0.030 0.000 1.136 50 F CA -0.920 57.110 58.000 0.050 0.000 0.930 50 F CB 1.332 40.358 39.000 0.043 0.000 1.166 50 F HN -0.085 nan 8.300 nan 0.000 0.436 51 G N 6.233 114.784 108.800 -0.416 0.000 2.416 51 G HA2 0.668 4.628 3.960 0.000 0.000 0.329 51 G HA3 0.668 4.628 3.960 0.000 0.000 0.329 51 G C -1.547 172.975 174.900 -0.629 0.000 1.173 51 G CA -0.713 44.135 45.100 -0.420 0.000 0.929 51 G HN 0.618 nan 8.290 nan 0.000 0.475 52 I N 1.360 121.666 120.570 -0.440 0.000 2.468 52 I HA 0.413 4.583 4.170 0.000 0.000 0.285 52 I C 0.915 176.927 176.117 -0.175 0.000 1.039 52 I CA -0.309 60.792 61.300 -0.332 0.000 1.074 52 I CB 1.977 39.799 38.000 -0.296 0.000 1.228 52 I HN 0.895 nan 8.210 nan 0.000 0.436 53 G N 4.152 112.875 108.800 -0.128 0.000 2.198 53 G HA2 -0.149 3.811 3.960 0.000 0.000 0.260 53 G HA3 -0.149 3.811 3.960 0.000 0.000 0.260 53 G C 0.957 175.812 174.900 -0.075 0.000 1.025 53 G CA 0.497 45.548 45.100 -0.082 0.000 0.769 53 G HN 1.551 nan 8.290 nan 0.000 0.507 54 G N -1.768 106.978 108.800 -0.089 0.000 2.157 54 G HA2 -0.163 3.797 3.960 0.000 0.000 0.248 54 G HA3 -0.163 3.797 3.960 0.000 0.000 0.248 54 G C -0.048 174.812 174.900 -0.068 0.000 0.979 54 G CA 1.018 46.077 45.100 -0.069 0.000 0.650 54 G HN 1.141 nan 8.290 nan 0.000 0.529 55 E N -0.582 119.564 120.200 -0.089 0.000 2.317 55 E HA 0.579 4.929 4.350 0.000 0.000 0.270 55 E C 0.522 177.064 176.600 -0.096 0.000 0.885 55 E CA -1.055 55.301 56.400 -0.074 0.000 0.760 55 E CB 1.633 31.299 29.700 -0.057 0.000 1.227 55 E HN 0.195 nan 8.360 nan 0.000 0.434 56 L N 2.002 123.190 121.223 -0.058 0.000 2.543 56 L HA -0.055 4.285 4.340 0.000 0.000 0.285 56 L C 1.394 178.238 176.870 -0.044 0.000 1.236 56 L CA 0.172 54.988 54.840 -0.040 0.000 0.871 56 L CB 0.270 42.329 42.059 -0.001 0.000 1.121 56 L HN 0.816 nan 8.230 nan 0.000 0.501 57 A N 2.181 124.987 122.820 -0.022 0.000 1.969 57 A HA -0.150 4.170 4.320 0.000 0.000 0.218 57 A C 2.345 179.959 177.584 0.050 0.000 1.169 57 A CA 1.540 53.594 52.037 0.029 0.000 0.635 57 A CB -0.442 18.686 19.000 0.212 0.000 0.810 57 A HN 0.922 nan 8.150 nan 0.000 0.445 58 S N 1.092 116.821 115.700 0.048 0.000 2.348 58 S HA -0.215 4.255 4.470 0.000 0.000 0.221 58 S C 1.576 176.186 174.600 0.017 0.000 1.033 58 S CA 1.508 59.728 58.200 0.032 0.000 1.010 58 S CB -0.571 62.643 63.200 0.023 0.000 0.891 58 S HN 0.660 nan 8.310 nan 0.000 0.442 59 K N 0.436 120.840 120.400 0.007 0.000 2.551 59 K HA 0.349 4.669 4.320 0.000 0.000 0.192 59 K C 0.755 177.353 176.600 -0.003 0.000 1.027 59 K CA 0.341 56.628 56.287 0.000 0.000 1.059 59 K CB 0.233 32.730 32.500 -0.004 0.000 0.831 59 K HN 0.323 nan 8.250 nan 0.000 0.508 60 V N 0.387 120.300 119.914 -0.001 0.000 3.432 60 V HA 0.184 4.304 4.120 0.000 0.000 0.290 60 V C -0.703 175.396 176.094 0.007 0.000 1.591 60 V CA -0.275 62.022 62.300 -0.006 0.000 1.069 60 V CB 0.283 32.091 31.823 -0.025 0.000 0.892 60 V HN 0.197 nan 8.190 nan 0.000 0.436 61 R N -0.001 120.512 120.500 0.020 0.000 2.764 61 R HA 0.512 4.852 4.340 0.000 0.000 0.270 61 R C -0.253 176.066 176.300 0.031 0.000 1.014 61 R CA -0.870 55.249 56.100 0.032 0.000 0.904 61 R CB 1.894 32.228 30.300 0.057 0.000 1.236 61 R HN 0.086 nan 8.270 nan 0.000 0.466 62 R N 0.000 120.518 120.500 0.030 0.000 0.000 62 R HA 0.000 4.340 4.340 0.000 0.000 0.000 62 R CA 0.000 56.115 56.100 0.024 0.000 0.000 62 R CB 0.000 30.314 30.300 0.023 0.000 0.000 62 R HN 0.000 nan 8.270 nan 0.000 0.000