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 4ame_1_A DATA FIRST_RESID 0 DATA SEQUENCE ANQASVVANQ LIPINTALAL VMMRSEVVTP VGIPAEDIPR LVSMQVNRAV DATA SEQUENCE PLGTTLMPDM VKGYAA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.585 177.584 0.002 0.000 1.274 0 A CA 0.000 52.038 52.037 0.002 0.000 0.836 0 A CB 0.000 19.001 19.000 0.002 0.000 0.831 1 N N 0.525 119.227 118.700 0.002 0.000 2.375 1 N HA 0.418 5.158 4.740 -0.001 0.000 0.220 1 N C 0.215 175.726 175.510 0.002 0.000 1.170 1 N CA 0.524 53.575 53.050 0.002 0.000 0.833 1 N CB -0.111 38.377 38.487 0.002 0.000 1.069 1 N HN 0.504 nan 8.380 nan 0.000 0.479 2 Q N 0.597 120.398 119.800 0.003 0.000 2.293 2 Q HA 0.602 4.942 4.340 -0.001 0.000 0.263 2 Q C 0.002 176.002 176.000 0.001 0.000 1.002 2 Q CA -0.104 55.701 55.803 0.003 0.000 0.910 2 Q CB 1.292 30.033 28.738 0.005 0.000 1.185 2 Q HN 0.601 nan 8.270 nan 0.000 0.401 3 A N 2.516 125.337 122.820 0.001 0.000 2.309 3 A HA 0.712 5.031 4.320 -0.001 0.000 0.298 3 A C -0.281 177.301 177.584 -0.004 0.000 1.165 3 A CA -0.430 51.606 52.037 -0.002 0.000 0.821 3 A CB 0.833 19.833 19.000 -0.001 0.000 1.102 3 A HN 0.662 nan 8.150 nan 0.000 0.500 4 S N -0.035 115.660 115.700 -0.009 0.000 2.704 4 S HA 0.545 5.015 4.470 -0.001 0.000 0.305 4 S C -0.206 174.381 174.600 -0.022 0.000 1.107 4 S CA -0.607 57.583 58.200 -0.017 0.000 0.993 4 S CB 1.603 64.790 63.200 -0.021 0.000 1.110 4 S HN 0.583 nan 8.310 nan 0.000 0.534 5 V N 2.283 122.177 119.914 -0.035 0.000 2.508 5 V HA 0.297 4.417 4.120 -0.001 0.000 0.281 5 V C -0.280 175.791 176.094 -0.038 0.000 1.041 5 V CA -0.104 62.172 62.300 -0.039 0.000 1.016 5 V CB 0.699 32.487 31.823 -0.059 0.000 0.984 5 V HN 0.584 nan 8.190 nan 0.000 0.478 6 V N 4.101 123.998 119.914 -0.028 0.000 2.680 6 V HA 0.650 4.770 4.120 -0.001 0.000 0.309 6 V C 0.453 176.533 176.094 -0.023 0.000 1.052 6 V CA -0.868 61.416 62.300 -0.025 0.000 0.908 6 V CB 2.016 33.828 31.823 -0.018 0.000 1.001 6 V HN 0.985 nan 8.190 nan 0.000 0.431 7 A N 2.923 125.729 122.820 -0.023 0.000 2.515 7 A HA 0.140 4.460 4.320 -0.001 0.000 0.263 7 A C 1.101 178.676 177.584 -0.015 0.000 1.096 7 A CA 0.223 52.249 52.037 -0.020 0.000 0.769 7 A CB -0.380 18.608 19.000 -0.019 0.000 1.040 7 A HN 0.960 nan 8.150 nan 0.000 0.505 8 N N 1.569 120.261 118.700 -0.013 0.000 2.463 8 N HA -0.049 4.690 4.740 -0.001 0.000 0.181 8 N C 0.357 175.862 175.510 -0.008 0.000 1.078 8 N CA 0.870 53.915 53.050 -0.010 0.000 0.902 8 N CB 0.118 38.600 38.487 -0.009 0.000 0.970 8 N HN 0.923 nan 8.380 nan 0.000 0.451 9 Q N -0.358 119.437 119.800 -0.009 0.000 2.590 9 Q HA 0.274 4.613 4.340 -0.001 0.000 0.295 9 Q C -1.226 174.769 176.000 -0.009 0.000 0.973 9 Q CA -0.898 54.901 55.803 -0.008 0.000 0.768 9 Q CB 1.293 30.028 28.738 -0.006 0.000 1.479 9 Q HN 0.018 nan 8.270 nan 0.000 0.419 10 L N 1.342 122.560 121.223 -0.008 0.000 2.455 10 L HA 0.364 4.704 4.340 -0.001 0.000 0.272 10 L C -1.181 175.684 176.870 -0.008 0.000 1.174 10 L CA 0.109 54.944 54.840 -0.008 0.000 0.869 10 L CB 0.349 42.404 42.059 -0.006 0.000 1.130 10 L HN 0.578 nan 8.230 nan 0.000 0.474 11 I N 7.175 127.739 120.570 -0.010 0.000 2.355 11 I HA 0.364 4.534 4.170 -0.001 0.000 0.288 11 I C -2.054 174.058 176.117 -0.008 0.000 0.999 11 I CA -2.114 59.180 61.300 -0.009 0.000 1.163 11 I CB 1.284 39.276 38.000 -0.013 0.000 1.316 11 I HN 0.539 nan 8.210 nan 0.000 0.454 12 P HA 0.089 nan 4.420 nan 0.000 0.269 12 P C 0.034 177.332 177.300 -0.004 0.000 1.215 12 P CA -0.284 62.814 63.100 -0.004 0.000 0.780 12 P CB 0.770 32.468 31.700 -0.003 0.000 0.898 13 I N 2.039 122.607 120.570 -0.003 0.000 2.815 13 I HA -0.146 4.023 4.170 -0.001 0.000 0.291 13 I C 0.263 176.379 176.117 -0.001 0.000 1.209 13 I CA 0.500 61.799 61.300 -0.002 0.000 1.431 13 I CB -0.520 37.479 38.000 -0.001 0.000 1.351 13 I HN 0.575 nan 8.210 nan 0.000 0.585 14 N N 2.774 121.474 118.700 0.000 0.000 2.740 14 N HA -0.168 4.571 4.740 -0.001 0.000 0.248 14 N C -1.028 174.483 175.510 0.002 0.000 1.062 14 N CA 0.612 53.664 53.050 0.002 0.000 0.704 14 N CB -1.026 37.463 38.487 0.003 0.000 0.968 14 N HN 0.589 nan 8.380 nan 0.000 0.547 15 T N 0.057 114.612 114.554 0.001 0.000 2.856 15 T HA 0.667 5.017 4.350 -0.001 0.000 0.283 15 T C 0.250 174.951 174.700 0.002 0.000 1.008 15 T CA -0.296 61.805 62.100 0.001 0.000 0.997 15 T CB 1.674 70.542 68.868 -0.001 0.000 0.992 15 T HN 0.321 nan 8.240 nan 0.000 0.454 16 A N 3.234 126.056 122.820 0.003 0.000 2.440 16 A HA 0.537 4.857 4.320 -0.001 0.000 0.251 16 A C 0.152 177.738 177.584 0.003 0.000 1.089 16 A CA -0.366 51.673 52.037 0.005 0.000 0.779 16 A CB -0.246 18.758 19.000 0.006 0.000 1.022 16 A HN 0.854 nan 8.150 nan 0.000 0.492 17 L N 1.935 123.160 121.223 0.003 0.000 2.410 17 L HA 0.394 4.733 4.340 -0.001 0.000 0.273 17 L C 0.791 177.662 176.870 0.002 0.000 1.152 17 L CA 0.029 54.869 54.840 -0.001 0.000 0.855 17 L CB 0.701 42.758 42.059 -0.003 0.000 1.129 17 L HN 0.794 nan 8.230 nan 0.000 0.463 18 A N 3.512 126.331 122.820 -0.000 0.000 2.337 18 A HA 0.542 4.862 4.320 -0.001 0.000 0.331 18 A C 0.802 178.386 177.584 -0.001 0.000 1.137 18 A CA -0.671 51.367 52.037 0.001 0.000 0.807 18 A CB 1.068 20.068 19.000 0.000 0.000 1.250 18 A HN 0.811 nan 8.150 nan 0.000 0.468 19 L N 1.649 122.873 121.223 0.001 0.000 2.129 19 L HA -0.150 4.190 4.340 -0.001 0.000 0.212 19 L C 2.347 179.216 176.870 -0.002 0.000 1.087 19 L CA 1.317 56.157 54.840 0.000 0.000 0.757 19 L CB -0.296 41.764 42.059 0.002 0.000 0.896 19 L HN 0.668 nan 8.230 nan 0.000 0.434 20 V N -0.088 119.825 119.914 -0.002 0.000 2.720 20 V HA -0.253 3.867 4.120 -0.001 0.000 0.256 20 V C 2.151 178.242 176.094 -0.005 0.000 1.082 20 V CA 1.498 63.797 62.300 -0.003 0.000 1.101 20 V CB -0.115 31.707 31.823 -0.002 0.000 0.693 20 V HN 0.415 nan 8.190 nan 0.000 0.479 21 M N -0.949 118.648 119.600 -0.006 0.000 2.558 21 M HA 0.183 4.663 4.480 -0.001 0.000 0.255 21 M C 0.404 176.698 176.300 -0.011 0.000 1.113 21 M CA 0.968 56.264 55.300 -0.008 0.000 1.097 21 M CB 0.088 32.682 32.600 -0.009 0.000 1.426 21 M HN 0.209 nan 8.290 nan 0.000 0.488 22 M N 1.057 120.650 119.600 -0.010 0.000 2.134 22 M HA 0.367 4.847 4.480 -0.001 0.000 0.310 22 M C -0.344 175.950 176.300 -0.011 0.000 0.966 22 M CA -0.444 54.847 55.300 -0.014 0.000 0.922 22 M CB 1.871 34.462 32.600 -0.015 0.000 1.537 22 M HN 0.103 nan 8.290 nan 0.000 0.424 23 R N 1.091 121.584 120.500 -0.012 0.000 2.856 23 R HA 0.863 5.202 4.340 -0.001 0.000 0.258 23 R C -0.683 175.610 176.300 -0.011 0.000 1.066 23 R CA -0.844 55.251 56.100 -0.009 0.000 1.045 23 R CB 1.375 31.670 30.300 -0.008 0.000 1.178 23 R HN 0.619 nan 8.270 nan 0.000 0.499 24 S N -0.533 115.162 115.700 -0.008 0.000 2.578 24 S HA 0.562 5.031 4.470 -0.001 0.000 0.301 24 S C -0.643 173.953 174.600 -0.008 0.000 1.091 24 S CA -0.779 57.416 58.200 -0.009 0.000 1.032 24 S CB 1.913 65.110 63.200 -0.006 0.000 1.064 24 S HN 0.760 nan 8.310 nan 0.000 0.508 25 E N 0.193 120.388 120.200 -0.008 0.000 2.407 25 E HA 0.396 4.746 4.350 -0.001 0.000 0.279 25 E C -1.787 174.810 176.600 -0.006 0.000 1.012 25 E CA -0.833 55.563 56.400 -0.007 0.000 0.800 25 E CB 2.339 32.034 29.700 -0.008 0.000 1.276 25 E HN 0.527 nan 8.360 nan 0.000 0.452 26 V N 3.226 123.137 119.914 -0.005 0.000 2.339 26 V HA 0.253 4.372 4.120 -0.001 0.000 0.261 26 V C 0.023 176.114 176.094 -0.005 0.000 1.058 26 V CA -0.237 62.061 62.300 -0.004 0.000 0.897 26 V CB 0.301 32.123 31.823 -0.002 0.000 1.052 26 V HN 0.407 nan 8.190 nan 0.000 0.480 27 V N 2.412 122.322 119.914 -0.006 0.000 3.074 27 V HA 0.868 4.988 4.120 -0.001 0.000 0.314 27 V C -0.289 175.801 176.094 -0.006 0.000 1.117 27 V CA -0.585 61.711 62.300 -0.007 0.000 1.014 27 V CB 2.470 34.287 31.823 -0.009 0.000 1.057 27 V HN 0.597 nan 8.190 nan 0.000 0.438 28 T N 2.603 117.154 114.554 -0.005 0.000 2.879 28 T HA 0.655 5.005 4.350 -0.001 0.000 0.290 28 T C -2.343 172.354 174.700 -0.005 0.000 0.993 28 T CA -0.546 61.551 62.100 -0.004 0.000 0.975 28 T CB 1.393 70.259 68.868 -0.003 0.000 0.981 28 T HN 1.027 nan 8.240 nan 0.000 0.439 29 P HA 0.358 nan 4.420 nan 0.000 0.272 29 P C -0.483 176.814 177.300 -0.006 0.000 1.240 29 P CA -0.481 62.616 63.100 -0.004 0.000 0.791 29 P CB 0.569 32.267 31.700 -0.003 0.000 0.978 30 V N 0.864 120.776 119.914 -0.003 0.000 2.637 30 V HA 0.395 4.514 4.120 -0.001 0.000 0.296 30 V C 1.225 177.314 176.094 -0.008 0.000 1.046 30 V CA 0.906 63.203 62.300 -0.004 0.000 1.066 30 V CB 0.673 32.497 31.823 0.002 0.000 0.968 30 V HN 1.006 nan 8.190 nan 0.000 0.483 31 G N 3.795 112.584 108.800 -0.018 0.000 3.175 31 G HA2 0.521 4.481 3.960 -0.001 0.000 0.153 31 G HA3 0.521 4.481 3.960 -0.001 0.000 0.153 31 G C -0.155 174.723 174.900 -0.037 0.000 1.216 31 G CA -1.034 44.047 45.100 -0.032 0.000 0.943 31 G HN 0.570 nan 8.290 nan 0.000 0.611 32 I N 3.380 123.899 120.570 -0.084 0.000 2.668 32 I HA 0.108 4.278 4.170 -0.001 0.000 0.285 32 I C -1.707 174.389 176.117 -0.034 0.000 1.168 32 I CA -1.091 60.150 61.300 -0.099 0.000 1.424 32 I CB 0.985 38.827 38.000 -0.265 0.000 1.377 32 I HN 0.159 nan 8.210 nan 0.000 0.560 33 P HA -0.040 nan 4.420 nan 0.000 0.265 33 P C 0.319 177.627 177.300 0.012 0.000 1.193 33 P CA -0.040 63.072 63.100 0.019 0.000 0.765 33 P CB 0.847 32.570 31.700 0.039 0.000 0.823 34 A N 4.100 126.923 122.820 0.005 0.000 2.024 34 A HA -0.210 4.110 4.320 -0.001 0.000 0.220 34 A C 1.826 179.417 177.584 0.012 0.000 1.164 34 A CA 1.526 53.565 52.037 0.003 0.000 0.643 34 A CB -0.958 18.043 19.000 0.001 0.000 0.806 34 A HN 0.690 nan 8.150 nan 0.000 0.451 35 E N -0.330 119.882 120.200 0.019 0.000 2.347 35 E HA -0.169 4.180 4.350 -0.001 0.000 0.196 35 E C 0.048 176.669 176.600 0.035 0.000 1.008 35 E CA 1.139 57.553 56.400 0.023 0.000 0.852 35 E CB -0.384 29.330 29.700 0.023 0.000 0.783 35 E HN 0.455 nan 8.360 nan 0.000 0.505 36 D N 0.899 121.328 120.400 0.049 0.000 2.349 36 D HA 0.139 4.779 4.640 -0.001 0.000 0.224 36 D C 1.704 178.038 176.300 0.056 0.000 1.029 36 D CA 0.007 54.053 54.000 0.077 0.000 0.879 36 D CB -0.071 40.820 40.800 0.151 0.000 0.906 36 D HN 0.272 nan 8.370 nan 0.000 0.528 37 I N 1.347 121.933 120.570 0.027 0.000 2.151 37 I HA -0.231 3.938 4.170 -0.001 0.000 0.243 37 I C -0.585 175.546 176.117 0.023 0.000 1.080 37 I CA 1.211 62.520 61.300 0.016 0.000 1.339 37 I CB -1.250 36.753 38.000 0.006 0.000 1.039 37 I HN 0.035 nan 8.210 nan 0.000 0.409 38 P HA -0.182 nan 4.420 nan 0.000 0.215 38 P C 1.416 178.735 177.300 0.032 0.000 1.157 38 P CA 1.646 64.760 63.100 0.024 0.000 0.874 38 P CB -0.121 31.592 31.700 0.021 0.000 0.790 39 R N -0.705 119.823 120.500 0.047 0.000 2.096 39 R HA -0.028 4.312 4.340 -0.001 0.000 0.235 39 R C 2.317 178.662 176.300 0.076 0.000 1.127 39 R CA 1.032 57.169 56.100 0.061 0.000 0.968 39 R CB -1.024 29.328 30.300 0.087 0.000 0.861 39 R HN 0.251 nan 8.270 nan 0.000 0.440 40 L N 1.138 122.406 121.223 0.075 0.000 2.362 40 L HA -0.026 4.313 4.340 -0.001 0.000 0.219 40 L C 0.571 177.462 176.870 0.036 0.000 1.134 40 L CA 0.157 55.033 54.840 0.060 0.000 0.807 40 L CB -0.200 41.872 42.059 0.021 0.000 0.927 40 L HN -0.043 nan 8.230 nan 0.000 0.447 41 V N 1.216 121.147 119.914 0.028 0.000 2.694 41 V HA -0.101 4.019 4.120 -0.001 0.000 0.306 41 V C 1.348 177.455 176.094 0.021 0.000 1.054 41 V CA 0.967 63.278 62.300 0.019 0.000 1.161 41 V CB 0.904 32.736 31.823 0.015 0.000 0.916 41 V HN 0.764 nan 8.190 nan 0.000 0.490 42 S N 1.973 117.683 115.700 0.016 0.000 3.127 42 S HA -0.253 4.217 4.470 -0.001 0.000 0.281 42 S C -0.054 174.558 174.600 0.020 0.000 1.293 42 S CA 1.364 59.573 58.200 0.015 0.000 1.156 42 S CB -2.049 61.160 63.200 0.014 0.000 1.389 42 S HN 0.626 nan 8.310 nan 0.000 0.672 43 M N 1.464 121.081 119.600 0.027 0.000 2.255 43 M HA 0.365 4.845 4.480 -0.001 0.000 0.336 43 M C 0.706 177.020 176.300 0.022 0.000 1.135 43 M CA 0.014 55.334 55.300 0.034 0.000 1.145 43 M CB 0.719 33.353 32.600 0.058 0.000 1.473 43 M HN 0.314 nan 8.290 nan 0.000 0.462 44 Q N 1.188 121.001 119.800 0.021 0.000 2.222 44 Q HA 0.499 4.839 4.340 -0.001 0.000 0.252 44 Q C -0.754 175.252 176.000 0.010 0.000 0.926 44 Q CA -0.852 54.959 55.803 0.013 0.000 0.899 44 Q CB 1.970 30.715 28.738 0.012 0.000 1.250 44 Q HN 0.615 nan 8.270 nan 0.000 0.441 45 V N 0.001 119.915 119.914 0.001 0.000 2.785 45 V HA 0.215 4.335 4.120 -0.001 0.000 0.300 45 V C 0.427 176.521 176.094 0.001 0.000 1.062 45 V CA -0.604 61.694 62.300 -0.004 0.000 1.029 45 V CB 1.089 32.906 31.823 -0.012 0.000 1.024 45 V HN 0.931 nan 8.190 nan 0.000 0.477 46 N N 1.396 120.097 118.700 0.001 0.000 2.230 46 N HA 0.151 4.891 4.740 -0.001 0.000 0.202 46 N C 0.182 175.693 175.510 0.000 0.000 1.119 46 N CA -0.392 52.660 53.050 0.003 0.000 0.851 46 N CB 0.047 38.538 38.487 0.007 0.000 0.990 46 N HN 0.951 nan 8.380 nan 0.000 0.497 47 R N -2.117 118.381 120.500 -0.003 0.000 2.663 47 R HA 0.702 5.042 4.340 -0.001 0.000 0.267 47 R C -1.488 174.808 176.300 -0.007 0.000 1.038 47 R CA -0.939 55.158 56.100 -0.005 0.000 0.886 47 R CB 0.573 30.869 30.300 -0.006 0.000 1.249 47 R HN -0.075 nan 8.270 nan 0.000 0.463 48 A N 1.669 124.485 122.820 -0.006 0.000 2.477 48 A HA 0.420 4.739 4.320 -0.001 0.000 0.246 48 A C -0.141 177.437 177.584 -0.010 0.000 1.078 48 A CA -0.313 51.720 52.037 -0.007 0.000 0.770 48 A CB 0.541 19.538 19.000 -0.006 0.000 1.011 48 A HN 0.401 nan 8.150 nan 0.000 0.494 49 V N 6.097 126.003 119.914 -0.012 0.000 2.326 49 V HA 0.276 4.396 4.120 -0.001 0.000 0.281 49 V C -2.246 173.841 176.094 -0.013 0.000 1.015 49 V CA -1.456 60.836 62.300 -0.015 0.000 0.823 49 V CB 1.304 33.115 31.823 -0.020 0.000 1.009 49 V HN 0.781 nan 8.190 nan 0.000 0.436 50 P HA 0.064 nan 4.420 nan 0.000 0.269 50 P C -0.150 177.143 177.300 -0.011 0.000 1.217 50 P CA -0.396 62.698 63.100 -0.010 0.000 0.783 50 P CB 0.513 32.207 31.700 -0.009 0.000 0.898 51 L N 1.927 123.144 121.223 -0.009 0.000 2.559 51 L HA 0.220 4.559 4.340 -0.001 0.000 0.282 51 L C 1.405 178.269 176.870 -0.010 0.000 1.232 51 L CA 1.971 56.806 54.840 -0.009 0.000 0.885 51 L CB -1.066 40.989 42.059 -0.007 0.000 1.131 51 L HN 0.762 nan 8.230 nan 0.000 0.498 52 G N 1.966 110.760 108.800 -0.011 0.000 2.184 52 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.264 52 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.264 52 G C 0.478 175.370 174.900 -0.013 0.000 0.975 52 G CA 0.416 45.509 45.100 -0.011 0.000 0.642 52 G HN 0.884 nan 8.290 nan 0.000 0.536 53 T N 2.188 116.733 114.554 -0.016 0.000 2.884 53 T HA 0.471 4.820 4.350 -0.001 0.000 0.298 53 T C 0.704 175.389 174.700 -0.024 0.000 0.998 53 T CA 0.636 62.725 62.100 -0.018 0.000 1.124 53 T CB 1.236 70.092 68.868 -0.019 0.000 0.931 53 T HN 0.247 nan 8.240 nan 0.000 0.531 54 T N 4.994 119.533 114.554 -0.025 0.000 2.834 54 T HA 0.156 4.506 4.350 -0.001 0.000 0.298 54 T C 0.363 175.037 174.700 -0.044 0.000 0.966 54 T CA -0.686 61.395 62.100 -0.032 0.000 1.141 54 T CB 0.180 69.032 68.868 -0.027 0.000 0.905 54 T HN 0.233 nan 8.240 nan 0.000 0.535 55 L N 4.937 126.124 121.223 -0.059 0.000 2.418 55 L HA 0.229 4.569 4.340 -0.001 0.000 0.274 55 L C 0.318 177.123 176.870 -0.109 0.000 1.135 55 L CA 0.438 55.226 54.840 -0.086 0.000 0.870 55 L CB 0.109 42.104 42.059 -0.108 0.000 1.154 55 L HN 0.575 nan 8.230 nan 0.000 0.462 56 M N 6.370 125.911 119.600 -0.100 0.000 2.528 56 M HA 0.352 4.832 4.480 -0.001 0.000 0.318 56 M C -1.321 174.897 176.300 -0.137 0.000 1.195 56 M CA -2.397 52.846 55.300 -0.093 0.000 1.000 56 M CB 0.775 33.347 32.600 -0.046 0.000 1.615 56 M HN 0.129 nan 8.290 nan 0.000 0.469 57 P HA -0.152 nan 4.420 nan 0.000 0.216 57 P C 0.593 177.915 177.300 0.036 0.000 1.150 57 P CA 1.317 64.382 63.100 -0.058 0.000 0.837 57 P CB 0.022 31.824 31.700 0.171 0.000 0.786 58 D N -1.280 119.134 120.400 0.023 0.000 2.371 58 D HA -0.104 4.535 4.640 -0.001 0.000 0.221 58 D C 1.445 177.751 176.300 0.011 0.000 0.986 58 D CA 0.856 54.874 54.000 0.030 0.000 0.899 58 D CB -0.916 39.897 40.800 0.021 0.000 0.902 58 D HN 0.248 nan 8.370 nan 0.000 0.530 59 M N 0.095 119.684 119.600 -0.019 0.000 2.509 59 M HA 0.115 4.595 4.480 -0.001 0.000 0.250 59 M C -0.029 176.259 176.300 -0.020 0.000 1.132 59 M CA 0.191 55.476 55.300 -0.024 0.000 1.080 59 M CB 1.111 33.685 32.600 -0.044 0.000 1.408 59 M HN -0.206 nan 8.290 nan 0.000 0.484 60 V N 1.637 121.544 119.914 -0.012 0.000 2.409 60 V HA 0.242 4.362 4.120 -0.001 0.000 0.291 60 V C -0.097 176.040 176.094 0.071 0.000 1.020 60 V CA -1.107 61.201 62.300 0.013 0.000 0.848 60 V CB 1.558 33.359 31.823 -0.035 0.000 0.990 60 V HN 0.173 nan 8.190 nan 0.000 0.430 61 K N 3.130 123.562 120.400 0.053 0.000 2.379 61 K HA 0.464 4.783 4.320 -0.001 0.000 0.284 61 K C 1.198 177.841 176.600 0.071 0.000 1.044 61 K CA 0.722 57.041 56.287 0.054 0.000 0.974 61 K CB 0.748 33.268 32.500 0.033 0.000 0.962 61 K HN 1.102 nan 8.250 nan 0.000 0.474 62 G N 2.462 111.303 108.800 0.069 0.000 2.175 62 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.244 62 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.244 62 G C -0.363 174.580 174.900 0.071 0.000 0.982 62 G CA -0.077 45.056 45.100 0.054 0.000 0.641 62 G HN 0.665 nan 8.290 nan 0.000 0.527 63 Y N 1.931 122.231 120.300 -0.000 0.000 2.480 63 Y HA 0.545 5.095 4.550 -0.000 0.000 0.341 63 Y C 0.300 176.200 175.900 -0.000 0.000 1.031 63 Y CA -0.064 58.036 58.100 -0.000 0.000 1.295 63 Y CB 0.518 38.978 38.460 -0.000 0.000 1.162 63 Y HN 0.709 nan 8.280 nan 0.000 0.523 64 A N 5.332 127.783 122.820 -0.615 0.000 2.393 64 A HA 0.861 5.181 4.320 -0.001 0.000 0.306 64 A C -0.862 176.258 177.584 -0.773 0.000 1.050 64 A CA -0.332 51.398 52.037 -0.511 0.000 0.724 64 A CB 0.764 19.628 19.000 -0.228 0.000 1.248 64 A HN 1.027 nan 8.150 nan 0.000 0.424 65 A N 0.000 122.468 122.820 -0.587 0.000 2.254 65 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 65 A CA 0.000 51.823 52.037 -0.357 0.000 0.836 65 A CB 0.000 18.948 19.000 -0.088 0.000 0.831 65 A HN 0.000 nan 8.150 nan 0.000 0.486