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_O DATA FIRST_RESID 1 DATA SEQUENCE PIAQIHILEG RSDEQKETLI REVSEAISRS LDAPLTSVRV IITEMAKGHF DATA SEQUENCE GIGGELASKV 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 31.699 31.700 -0.002 0.000 0.726 2 I N 1.127 121.694 120.570 -0.004 0.000 2.439 2 I HA 0.687 4.857 4.170 0.000 0.000 0.285 2 I C -0.255 175.857 176.117 -0.008 0.000 1.021 2 I CA -0.566 60.730 61.300 -0.007 0.000 1.091 2 I CB 1.991 39.988 38.000 -0.006 0.000 1.242 2 I HN 0.570 nan 8.210 nan 0.000 0.439 3 A N 5.959 128.770 122.820 -0.014 0.000 2.330 3 A HA 0.698 5.018 4.320 0.000 0.000 0.327 3 A C -0.757 176.808 177.584 -0.031 0.000 1.155 3 A CA -0.495 51.533 52.037 -0.016 0.000 0.803 3 A CB 1.502 20.493 19.000 -0.015 0.000 1.208 3 A HN 0.710 nan 8.150 nan 0.000 0.477 4 Q N 2.253 122.032 119.800 -0.034 0.000 2.327 4 Q HA 0.636 4.976 4.340 0.000 0.000 0.270 4 Q C -1.812 174.130 176.000 -0.098 0.000 1.022 4 Q CA -0.360 55.395 55.803 -0.080 0.000 0.773 4 Q CB 0.994 29.687 28.738 -0.074 0.000 1.251 4 Q HN 0.689 nan 8.270 nan 0.000 0.457 5 I N 3.293 123.777 120.570 -0.143 0.000 2.378 5 I HA 0.294 4.464 4.170 0.000 0.000 0.291 5 I C -0.766 175.222 176.117 -0.215 0.000 0.992 5 I CA -0.741 60.490 61.300 -0.115 0.000 1.154 5 I CB 1.478 39.436 38.000 -0.069 0.000 1.315 5 I HN 0.647 nan 8.210 nan 0.000 0.448 6 H N 6.602 125.626 119.070 -0.076 0.000 2.556 6 H HA 0.615 5.171 4.556 -0.000 0.000 0.310 6 H C -0.409 174.821 175.328 -0.164 0.000 1.057 6 H CA -0.382 55.597 56.048 -0.116 0.000 1.264 6 H CB 0.900 30.579 29.762 -0.140 0.000 1.404 6 H HN 0.475 nan 8.280 nan 0.000 0.462 7 I N 0.154 120.686 120.570 -0.063 0.000 2.934 7 I HA 0.430 4.600 4.170 0.000 0.000 0.306 7 I C -0.911 175.146 176.117 -0.100 0.000 1.110 7 I CA -1.276 59.966 61.300 -0.097 0.000 1.019 7 I CB 2.004 39.966 38.000 -0.064 0.000 1.227 7 I HN 0.322 nan 8.210 nan 0.000 0.434 8 L N 2.976 124.138 121.223 -0.102 0.000 2.439 8 L HA 0.222 4.562 4.340 0.000 0.000 0.269 8 L C 0.841 177.695 176.870 -0.028 0.000 1.179 8 L CA -0.190 54.616 54.840 -0.057 0.000 0.828 8 L CB 0.773 42.821 42.059 -0.017 0.000 1.106 8 L HN 0.776 nan 8.230 nan 0.000 0.467 9 E N 1.736 121.927 120.200 -0.015 0.000 2.408 9 E HA 0.254 4.604 4.350 0.000 0.000 0.259 9 E C 0.608 177.202 176.600 -0.009 0.000 1.110 9 E CA 0.270 56.662 56.400 -0.013 0.000 0.929 9 E CB 0.805 30.497 29.700 -0.013 0.000 0.971 9 E HN 0.791 nan 8.360 nan 0.000 0.438 10 G N 1.614 110.408 108.800 -0.010 0.000 2.367 10 G HA2 -0.165 3.795 3.960 0.000 0.000 0.181 10 G HA3 -0.165 3.795 3.960 0.000 0.000 0.181 10 G C 0.065 174.961 174.900 -0.007 0.000 1.000 10 G CA -0.291 44.804 45.100 -0.007 0.000 0.693 10 G HN 0.453 nan 8.290 nan 0.000 0.480 11 R N 1.652 122.146 120.500 -0.010 0.000 2.528 11 R HA 0.673 5.013 4.340 0.000 0.000 0.271 11 R C 1.110 177.404 176.300 -0.010 0.000 1.056 11 R CA 0.419 56.513 56.100 -0.010 0.000 1.117 11 R CB 1.016 31.308 30.300 -0.013 0.000 1.085 11 R HN 0.478 nan 8.270 nan 0.000 0.530 12 S N -0.004 115.691 115.700 -0.008 0.000 2.645 12 S HA 0.123 4.593 4.470 0.000 0.000 0.266 12 S C 0.255 174.849 174.600 -0.010 0.000 1.258 12 S CA -0.610 57.585 58.200 -0.008 0.000 0.990 12 S CB 0.862 64.058 63.200 -0.006 0.000 0.967 12 S HN 0.490 nan 8.310 nan 0.000 0.556 13 D N 0.850 121.245 120.400 -0.009 0.000 2.178 13 D HA -0.038 4.602 4.640 0.000 0.000 0.201 13 D C 1.773 178.067 176.300 -0.010 0.000 0.980 13 D CA 1.368 55.362 54.000 -0.010 0.000 0.842 13 D CB -0.317 40.478 40.800 -0.009 0.000 0.948 13 D HN 0.696 nan 8.370 nan 0.000 0.472 14 E N 0.544 120.739 120.200 -0.008 0.000 2.051 14 E HA -0.146 4.204 4.350 0.000 0.000 0.192 14 E C 2.155 178.750 176.600 -0.009 0.000 0.991 14 E CA 0.895 57.291 56.400 -0.008 0.000 0.799 14 E CB -0.166 29.530 29.700 -0.006 0.000 0.748 14 E HN 0.368 nan 8.360 nan 0.000 0.449 15 Q N 0.387 120.181 119.800 -0.009 0.000 2.096 15 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 15 Q C 2.011 178.003 176.000 -0.012 0.000 0.982 15 Q CA 1.334 57.131 55.803 -0.010 0.000 0.850 15 Q CB -0.138 28.594 28.738 -0.009 0.000 0.901 15 Q HN 0.206 nan 8.270 nan 0.000 0.422 16 K N 0.533 120.925 120.400 -0.015 0.000 2.148 16 K HA -0.128 4.192 4.320 0.000 0.000 0.204 16 K C 1.906 178.495 176.600 -0.017 0.000 1.050 16 K CA 0.726 57.002 56.287 -0.019 0.000 0.942 16 K CB 0.004 32.491 32.500 -0.021 0.000 0.724 16 K HN 0.242 nan 8.250 nan 0.000 0.446 17 E N 0.418 120.610 120.200 -0.014 0.000 2.150 17 E HA -0.113 4.237 4.350 0.000 0.000 0.193 17 E C 1.515 178.108 176.600 -0.012 0.000 0.985 17 E CA 1.051 57.444 56.400 -0.013 0.000 0.814 17 E CB 0.232 29.925 29.700 -0.011 0.000 0.752 17 E HN 0.203 nan 8.360 nan 0.000 0.466 18 T N 1.325 115.872 114.554 -0.011 0.000 2.812 18 T HA -0.113 4.237 4.350 0.000 0.000 0.264 18 T C 1.783 176.477 174.700 -0.011 0.000 1.042 18 T CA 0.613 62.708 62.100 -0.009 0.000 1.140 18 T CB -0.145 68.719 68.868 -0.008 0.000 0.870 18 T HN 0.090 nan 8.240 nan 0.000 0.445 19 L N 1.255 122.470 121.223 -0.013 0.000 2.012 19 L HA 0.016 4.356 4.340 0.000 0.000 0.210 19 L C 2.112 178.972 176.870 -0.016 0.000 1.073 19 L CA 1.622 56.453 54.840 -0.015 0.000 0.748 19 L CB -0.601 41.446 42.059 -0.019 0.000 0.891 19 L HN 0.256 nan 8.230 nan 0.000 0.431 20 I N -0.897 119.662 120.570 -0.018 0.000 2.286 20 I HA -0.281 3.889 4.170 0.000 0.000 0.248 20 I C 2.767 178.875 176.117 -0.014 0.000 1.115 20 I CA 1.279 62.568 61.300 -0.018 0.000 1.392 20 I CB -0.345 37.644 38.000 -0.019 0.000 1.065 20 I HN 0.325 nan 8.210 nan 0.000 0.418 21 R N 0.624 121.117 120.500 -0.012 0.000 2.062 21 R HA -0.119 4.221 4.340 0.000 0.000 0.226 21 R C 2.193 178.488 176.300 -0.008 0.000 1.125 21 R CA 1.071 57.166 56.100 -0.009 0.000 0.966 21 R CB 0.012 30.308 30.300 -0.008 0.000 0.861 21 R HN 0.257 nan 8.270 nan 0.000 0.433 22 E N 0.326 120.521 120.200 -0.008 0.000 2.058 22 E HA -0.155 4.195 4.350 0.000 0.000 0.194 22 E C 2.056 178.652 176.600 -0.007 0.000 0.997 22 E CA 1.167 57.563 56.400 -0.007 0.000 0.801 22 E CB -0.280 29.416 29.700 -0.006 0.000 0.746 22 E HN 0.154 nan 8.360 nan 0.000 0.450 23 V N 1.206 121.115 119.914 -0.009 0.000 2.427 23 V HA -0.189 3.931 4.120 0.000 0.000 0.248 23 V C 2.397 178.486 176.094 -0.008 0.000 1.051 23 V CA 1.616 63.910 62.300 -0.009 0.000 1.048 23 V CB -0.350 31.465 31.823 -0.012 0.000 0.666 23 V HN 0.180 nan 8.190 nan 0.000 0.456 24 S N -0.633 115.061 115.700 -0.009 0.000 2.382 24 S HA -0.169 4.301 4.470 0.000 0.000 0.228 24 S C 1.912 176.509 174.600 -0.006 0.000 1.027 24 S CA 1.259 59.454 58.200 -0.008 0.000 0.991 24 S CB -0.196 62.999 63.200 -0.009 0.000 0.823 24 S HN 0.659 nan 8.310 nan 0.000 0.469 25 E N 1.551 121.748 120.200 -0.005 0.000 2.047 25 E HA -0.071 4.279 4.350 0.000 0.000 0.191 25 E C 2.464 179.062 176.600 -0.003 0.000 0.987 25 E CA 1.054 57.452 56.400 -0.004 0.000 0.799 25 E CB -0.441 29.256 29.700 -0.004 0.000 0.752 25 E HN 0.487 nan 8.360 nan 0.000 0.449 26 A N 1.758 124.576 122.820 -0.003 0.000 1.917 26 A HA -0.208 4.112 4.320 0.000 0.000 0.219 26 A C 2.302 179.885 177.584 -0.002 0.000 1.182 26 A CA 1.422 53.458 52.037 -0.002 0.000 0.633 26 A CB -0.781 18.218 19.000 -0.002 0.000 0.819 26 A HN 0.155 nan 8.150 nan 0.000 0.448 27 I N -0.762 119.807 120.570 -0.003 0.000 2.202 27 I HA -0.212 3.958 4.170 0.000 0.000 0.242 27 I C 2.892 179.008 176.117 -0.002 0.000 1.091 27 I CA 1.547 62.846 61.300 -0.002 0.000 1.368 27 I CB -0.281 37.717 38.000 -0.004 0.000 1.058 27 I HN 0.468 nan 8.210 nan 0.000 0.410 28 S N 0.681 116.380 115.700 -0.003 0.000 2.368 28 S HA -0.228 4.242 4.470 0.000 0.000 0.225 28 S C 2.234 176.833 174.600 -0.002 0.000 1.030 28 S CA 1.393 59.592 58.200 -0.002 0.000 0.999 28 S CB -0.212 62.986 63.200 -0.003 0.000 0.844 28 S HN 0.281 nan 8.310 nan 0.000 0.459 29 R N 0.329 120.828 120.500 -0.002 0.000 2.070 29 R HA -0.014 4.326 4.340 0.000 0.000 0.232 29 R C 2.678 178.977 176.300 -0.000 0.000 1.138 29 R CA 1.853 57.952 56.100 -0.001 0.000 0.936 29 R CB -0.571 29.728 30.300 -0.001 0.000 0.839 29 R HN 0.446 nan 8.270 nan 0.000 0.429 30 S N 0.620 116.319 115.700 -0.000 0.000 2.370 30 S HA -0.111 4.359 4.470 0.000 0.000 0.226 30 S C 1.630 176.230 174.600 0.001 0.000 1.033 30 S CA 1.140 59.341 58.200 0.000 0.000 1.011 30 S CB -0.067 63.133 63.200 0.001 0.000 0.852 30 S HN 0.301 nan 8.310 nan 0.000 0.457 31 L N 0.713 121.936 121.223 0.000 0.000 2.640 31 L HA 0.237 4.577 4.340 0.000 0.000 0.230 31 L C 0.172 177.042 176.870 -0.000 0.000 1.123 31 L CA 0.022 54.862 54.840 0.000 0.000 0.900 31 L CB -0.223 41.836 42.059 0.000 0.000 1.146 31 L HN 0.152 nan 8.230 nan 0.000 0.484 32 D N 1.454 121.854 120.400 -0.000 0.000 2.723 32 D HA -0.156 4.484 4.640 0.000 0.000 0.236 32 D C 0.187 176.487 176.300 -0.001 0.000 1.138 32 D CA 0.776 54.776 54.000 -0.000 0.000 0.676 32 D CB -0.122 40.678 40.800 -0.000 0.000 1.069 32 D HN 0.401 nan 8.370 nan 0.000 0.430 33 A N 0.907 123.727 122.820 -0.001 0.000 2.325 33 A HA 0.686 5.006 4.320 0.000 0.000 0.333 33 A C -2.253 175.330 177.584 -0.002 0.000 1.155 33 A CA -1.116 50.920 52.037 -0.001 0.000 0.814 33 A CB 1.211 20.210 19.000 -0.001 0.000 1.206 33 A HN -0.002 nan 8.150 nan 0.000 0.482 34 P HA 0.008 nan 4.420 nan 0.000 0.267 34 P C 0.854 178.152 177.300 -0.003 0.000 1.209 34 P CA -0.234 62.865 63.100 -0.002 0.000 0.763 34 P CB 0.631 32.329 31.700 -0.002 0.000 0.816 35 L N 4.850 126.071 121.223 -0.003 0.000 2.051 35 L HA -0.207 4.133 4.340 0.000 0.000 0.214 35 L C 2.307 179.174 176.870 -0.004 0.000 1.076 35 L CA 2.909 57.747 54.840 -0.004 0.000 0.758 35 L CB -1.802 40.255 42.059 -0.004 0.000 0.890 35 L HN 0.527 nan 8.230 nan 0.000 0.433 36 T N -3.949 110.602 114.554 -0.004 0.000 3.025 36 T HA -0.106 4.244 4.350 0.000 0.000 0.270 36 T C 1.758 176.455 174.700 -0.004 0.000 1.126 36 T CA 1.083 63.180 62.100 -0.004 0.000 1.105 36 T CB -0.748 68.118 68.868 -0.004 0.000 0.884 36 T HN 0.564 nan 8.240 nan 0.000 0.522 37 S N 0.066 115.764 115.700 -0.004 0.000 2.548 37 S HA 0.260 4.730 4.470 0.000 0.000 0.215 37 S C 0.538 175.135 174.600 -0.005 0.000 0.976 37 S CA -0.539 57.658 58.200 -0.004 0.000 0.908 37 S CB -0.323 62.875 63.200 -0.003 0.000 0.781 37 S HN 0.344 nan 8.310 nan 0.000 0.519 38 V N 2.409 122.320 119.914 -0.006 0.000 2.555 38 V HA 0.510 4.630 4.120 0.000 0.000 0.286 38 V C 0.150 176.238 176.094 -0.009 0.000 1.044 38 V CA -0.354 61.942 62.300 -0.007 0.000 1.026 38 V CB 0.678 32.497 31.823 -0.007 0.000 0.981 38 V HN 0.280 nan 8.190 nan 0.000 0.480 39 R N 2.955 123.449 120.500 -0.010 0.000 2.513 39 R HA 0.730 5.070 4.340 0.000 0.000 0.301 39 R C -1.358 174.932 176.300 -0.017 0.000 0.968 39 R CA -0.318 55.774 56.100 -0.013 0.000 0.872 39 R CB 2.055 32.348 30.300 -0.012 0.000 1.177 39 R HN 0.555 nan 8.270 nan 0.000 0.444 40 V N 5.258 125.159 119.914 -0.021 0.000 2.604 40 V HA 0.572 4.692 4.120 0.000 0.000 0.305 40 V C -0.314 175.757 176.094 -0.037 0.000 1.043 40 V CA -0.716 61.566 62.300 -0.029 0.000 0.888 40 V CB 2.060 33.867 31.823 -0.027 0.000 0.995 40 V HN 0.629 nan 8.190 nan 0.000 0.429 41 I N 5.178 125.717 120.570 -0.052 0.000 2.436 41 I HA 0.503 4.673 4.170 0.000 0.000 0.289 41 I C -0.692 175.366 176.117 -0.099 0.000 1.010 41 I CA -0.345 60.915 61.300 -0.067 0.000 1.098 41 I CB 1.962 39.919 38.000 -0.070 0.000 1.266 41 I HN 0.416 nan 8.210 nan 0.000 0.434 42 I N 5.190 125.705 120.570 -0.092 0.000 2.359 42 I HA 0.369 4.539 4.170 0.000 0.000 0.294 42 I C -0.280 175.757 176.117 -0.134 0.000 0.987 42 I CA -0.160 61.073 61.300 -0.112 0.000 1.225 42 I CB 1.829 39.784 38.000 -0.074 0.000 1.366 42 I HN 0.487 nan 8.210 nan 0.000 0.466 43 T N 5.258 119.691 114.554 -0.202 0.000 2.906 43 T HA 0.269 4.619 4.350 0.000 0.000 0.302 43 T C -0.480 174.158 174.700 -0.102 0.000 1.002 43 T CA -0.672 61.317 62.100 -0.185 0.000 0.988 43 T CB 0.928 69.571 68.868 -0.375 0.000 0.972 43 T HN 0.467 nan 8.240 nan 0.000 0.447 44 E N 3.222 123.400 120.200 -0.036 0.000 2.301 44 E HA 0.450 4.800 4.350 0.000 0.000 0.275 44 E C -0.353 176.269 176.600 0.038 0.000 1.030 44 E CA -0.381 56.013 56.400 -0.010 0.000 0.852 44 E CB 1.083 30.776 29.700 -0.011 0.000 1.060 44 E HN 0.511 nan 8.360 nan 0.000 0.401 45 M N 1.729 121.347 119.600 0.030 0.000 2.383 45 M HA 0.439 4.919 4.480 0.000 0.000 0.325 45 M C -0.295 176.033 176.300 0.048 0.000 1.092 45 M CA -0.849 54.497 55.300 0.077 0.000 0.961 45 M CB 1.946 34.573 32.600 0.045 0.000 1.672 45 M HN 0.449 nan 8.290 nan 0.000 0.438 46 A N 2.535 125.373 122.820 0.030 0.000 2.445 46 A HA 0.245 4.565 4.320 0.000 0.000 0.242 46 A C 0.958 178.527 177.584 -0.024 0.000 1.075 46 A CA -0.384 51.591 52.037 -0.102 0.000 0.777 46 A CB 0.345 19.094 19.000 -0.418 0.000 1.013 46 A HN 0.978 nan 8.150 nan 0.000 0.493 47 K N 2.000 122.391 120.400 -0.014 0.000 2.218 47 K HA -0.153 4.167 4.320 0.000 0.000 0.205 47 K C 1.333 177.973 176.600 0.066 0.000 1.046 47 K CA 1.563 57.880 56.287 0.050 0.000 0.933 47 K CB -0.112 32.404 32.500 0.027 0.000 0.728 47 K HN 0.749 nan 8.250 nan 0.000 0.454 48 G N -0.207 108.590 108.800 -0.004 0.000 3.371 48 G HA2 -0.021 3.939 3.960 0.000 0.000 0.248 48 G HA3 -0.021 3.939 3.960 0.000 0.000 0.248 48 G C 0.407 175.425 174.900 0.197 0.000 1.161 48 G CA -0.259 44.868 45.100 0.044 0.000 0.796 48 G HN 0.422 nan 8.290 nan 0.000 0.539 49 H N -1.372 117.757 119.070 0.099 0.000 2.784 49 H HA 0.276 4.833 4.556 0.000 0.000 0.273 49 H C -0.914 174.528 175.328 0.189 0.000 1.112 49 H CA -0.565 55.545 56.048 0.105 0.000 1.162 49 H CB 0.951 30.764 29.762 0.085 0.000 1.586 49 H HN 0.227 nan 8.280 nan 0.000 0.548 50 F N 1.496 121.512 119.950 0.110 0.000 2.499 50 F HA 0.551 5.078 4.527 -0.000 0.000 0.333 50 F C -0.201 175.618 175.800 0.031 0.000 1.138 50 F CA -0.918 57.112 58.000 0.051 0.000 0.945 50 F CB 1.293 40.319 39.000 0.044 0.000 1.181 50 F HN -0.079 nan 8.300 nan 0.000 0.435 51 G N 6.188 114.747 108.800 -0.402 0.000 2.448 51 G HA2 0.675 4.635 3.960 0.000 0.000 0.324 51 G HA3 0.675 4.635 3.960 0.000 0.000 0.324 51 G C -1.587 172.944 174.900 -0.615 0.000 1.203 51 G CA -0.725 44.127 45.100 -0.415 0.000 0.954 51 G HN 0.619 nan 8.290 nan 0.000 0.480 52 I N 1.223 121.530 120.570 -0.437 0.000 2.468 52 I HA 0.422 4.592 4.170 0.000 0.000 0.285 52 I C 0.911 176.923 176.117 -0.175 0.000 1.039 52 I CA -0.259 60.842 61.300 -0.332 0.000 1.074 52 I CB 2.018 39.834 38.000 -0.305 0.000 1.228 52 I HN 0.905 nan 8.210 nan 0.000 0.436 53 G N 4.138 112.862 108.800 -0.126 0.000 2.198 53 G HA2 -0.150 3.810 3.960 0.000 0.000 0.260 53 G HA3 -0.150 3.810 3.960 0.000 0.000 0.260 53 G C 0.953 175.808 174.900 -0.074 0.000 1.025 53 G CA 0.484 45.535 45.100 -0.081 0.000 0.769 53 G HN 1.571 nan 8.290 nan 0.000 0.507 54 G N -1.756 106.991 108.800 -0.088 0.000 2.157 54 G HA2 -0.151 3.809 3.960 0.000 0.000 0.248 54 G HA3 -0.151 3.809 3.960 0.000 0.000 0.248 54 G C -0.073 174.786 174.900 -0.067 0.000 0.979 54 G CA 0.983 46.042 45.100 -0.068 0.000 0.650 54 G HN 1.144 nan 8.290 nan 0.000 0.529 55 E N -0.584 119.562 120.200 -0.090 0.000 2.293 55 E HA 0.572 4.922 4.350 0.000 0.000 0.270 55 E C 0.521 177.061 176.600 -0.100 0.000 0.879 55 E CA -1.058 55.297 56.400 -0.075 0.000 0.756 55 E CB 1.670 31.335 29.700 -0.058 0.000 1.208 55 E HN 0.195 nan 8.360 nan 0.000 0.428 56 L N 1.954 123.141 121.223 -0.061 0.000 2.543 56 L HA -0.064 4.276 4.340 0.000 0.000 0.285 56 L C 1.422 178.259 176.870 -0.056 0.000 1.236 56 L CA 0.191 55.004 54.840 -0.046 0.000 0.871 56 L CB 0.254 42.312 42.059 -0.002 0.000 1.121 56 L HN 0.819 nan 8.230 nan 0.000 0.501 57 A N 2.090 124.884 122.820 -0.045 0.000 1.969 57 A HA -0.156 4.164 4.320 0.000 0.000 0.218 57 A C 2.353 179.962 177.584 0.042 0.000 1.169 57 A CA 1.576 53.616 52.037 0.005 0.000 0.635 57 A CB -0.484 18.628 19.000 0.187 0.000 0.810 57 A HN 0.924 nan 8.150 nan 0.000 0.445 58 S N 0.753 116.481 115.700 0.046 0.000 2.370 58 S HA -0.208 4.262 4.470 0.000 0.000 0.226 58 S C 1.581 176.191 174.600 0.016 0.000 1.033 58 S CA 1.573 59.794 58.200 0.034 0.000 1.011 58 S CB -0.488 62.728 63.200 0.027 0.000 0.852 58 S HN 0.646 nan 8.310 nan 0.000 0.457 59 K N 0.507 120.911 120.400 0.005 0.000 2.487 59 K HA 0.428 4.748 4.320 0.000 0.000 0.192 59 K C 0.105 176.702 176.600 -0.005 0.000 1.027 59 K CA -0.021 56.265 56.287 -0.001 0.000 1.054 59 K CB 0.176 32.672 32.500 -0.006 0.000 0.824 59 K HN 0.277 nan 8.250 nan 0.000 0.510 60 V N 0.000 119.911 119.914 -0.004 0.000 2.409 60 V HA 0.000 4.120 4.120 0.000 0.000 0.244 60 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 60 V CB 0.000 31.808 31.823 -0.026 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556