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 6ame_1_A DATA FIRST_RESID 0 DATA SEQUENCE ANQASVVANQ LIPINTALTL VAMRSEVVTP 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 1.074 119.775 118.700 0.002 0.000 2.623 1 N HA 0.025 nan 4.740 nan 0.000 0.263 1 N C -1.398 174.114 175.510 0.003 0.000 1.218 1 N CA -0.405 52.646 53.050 0.002 0.000 0.949 1 N CB -0.902 37.586 38.487 0.002 0.000 1.270 1 N HN 0.170 8.552 8.380 0.003 0.000 0.507 2 Q N 1.294 121.096 119.800 0.003 0.000 2.307 2 Q HA 0.006 nan 4.340 nan 0.000 0.259 2 Q C -1.523 174.478 176.000 0.002 0.000 0.998 2 Q CA -0.945 54.861 55.803 0.004 0.000 0.923 2 Q CB 0.421 29.163 28.738 0.006 0.000 1.196 2 Q HN -0.498 7.696 8.270 0.003 0.077 0.416 3 A N 6.128 128.949 122.820 0.002 0.000 2.304 3 A HA 0.492 nan 4.320 nan 0.000 0.301 3 A C -1.091 176.492 177.584 -0.002 0.000 1.132 3 A CA -0.965 51.072 52.037 -0.001 0.000 0.819 3 A CB 1.425 20.425 19.000 -0.001 0.000 1.094 3 A HN 0.212 8.364 8.150 0.004 0.000 0.492 4 S N 0.084 115.780 115.700 -0.008 0.000 2.677 4 S HA 0.734 nan 4.470 nan 0.000 0.304 4 S C -0.860 173.728 174.600 -0.021 0.000 1.108 4 S CA -1.406 56.785 58.200 -0.015 0.000 0.944 4 S CB 3.128 66.317 63.200 -0.019 0.000 1.127 4 S HN 0.564 8.762 8.310 -0.008 0.106 0.511 5 V N 1.591 121.485 119.914 -0.034 0.000 2.508 5 V HA 0.247 nan 4.120 nan 0.000 0.281 5 V C -0.972 175.098 176.094 -0.039 0.000 1.041 5 V CA 0.793 63.069 62.300 -0.040 0.000 1.016 5 V CB -0.563 31.223 31.823 -0.062 0.000 0.984 5 V HN 0.069 8.234 8.190 -0.042 0.000 0.478 6 V N 7.048 126.945 119.914 -0.029 0.000 2.680 6 V HA 0.576 nan 4.120 nan 0.000 0.309 6 V C -1.412 174.667 176.094 -0.024 0.000 1.052 6 V CA -2.226 60.059 62.300 -0.026 0.000 0.908 6 V CB 3.964 35.776 31.823 -0.018 0.000 1.001 6 V HN 0.798 8.973 8.190 -0.025 0.000 0.431 7 A N 5.793 128.599 122.820 -0.024 0.000 2.484 7 A HA 0.054 nan 4.320 nan 0.000 0.268 7 A C -0.212 177.362 177.584 -0.015 0.000 1.114 7 A CA 0.202 52.226 52.037 -0.021 0.000 0.780 7 A CB -0.189 18.799 19.000 -0.020 0.000 1.061 7 A HN 0.727 8.862 8.150 -0.025 0.000 0.505 8 N N 4.014 122.706 118.700 -0.014 0.000 2.446 8 N HA -0.162 nan 4.740 nan 0.000 0.179 8 N C -0.706 174.799 175.510 -0.009 0.000 1.054 8 N CA 1.407 54.450 53.050 -0.010 0.000 0.905 8 N CB 1.068 39.549 38.487 -0.009 0.000 0.973 8 N HN 0.437 8.704 8.380 -0.015 0.104 0.448 9 Q N -4.765 115.029 119.800 -0.010 0.000 2.590 9 Q HA 0.051 nan 4.340 nan 0.000 0.295 9 Q C -2.040 173.955 176.000 -0.009 0.000 0.973 9 Q CA -1.543 54.255 55.803 -0.008 0.000 0.768 9 Q CB 2.160 30.894 28.738 -0.007 0.000 1.479 9 Q HN -0.842 7.388 8.270 -0.011 0.033 0.419 10 L N 0.621 121.839 121.223 -0.008 0.000 2.499 10 L HA -0.019 nan 4.340 nan 0.000 0.273 10 L C -1.044 175.821 176.870 -0.009 0.000 1.195 10 L CA 0.870 55.705 54.840 -0.009 0.000 0.882 10 L CB 0.548 42.603 42.059 -0.007 0.000 1.133 10 L HN 0.179 8.404 8.230 -0.007 0.000 0.483 11 I N 7.486 128.050 120.570 -0.011 0.000 2.328 11 I HA 0.373 nan 4.170 nan 0.000 0.287 11 I C -2.125 173.987 176.117 -0.009 0.000 1.012 11 I CA -3.154 58.140 61.300 -0.010 0.000 1.195 11 I CB 1.619 39.610 38.000 -0.014 0.000 1.350 11 I HN 0.729 8.931 8.210 -0.012 0.000 0.464 12 P HA -0.061 nan 4.420 nan 0.000 0.269 12 P C -0.597 176.701 177.300 -0.005 0.000 1.215 12 P CA -0.627 62.470 63.100 -0.005 0.000 0.780 12 P CB 0.352 32.050 31.700 -0.004 0.000 0.898 13 I N 0.951 121.519 120.570 -0.004 0.000 2.880 13 I HA -0.520 nan 4.170 nan 0.000 0.296 13 I C 0.149 176.265 176.117 -0.001 0.000 1.220 13 I CA 1.675 62.974 61.300 -0.003 0.000 1.435 13 I CB 0.402 38.401 38.000 -0.002 0.000 1.339 13 I HN -0.031 8.177 8.210 -0.004 0.000 0.583 14 N N 4.315 123.015 118.700 -0.000 0.000 2.727 14 N HA -0.450 nan 4.740 nan 0.000 0.249 14 N C -1.604 173.906 175.510 0.001 0.000 1.048 14 N CA 1.758 54.809 53.050 0.002 0.000 0.714 14 N CB -1.891 36.597 38.487 0.002 0.000 0.959 14 N HN 0.288 8.668 8.380 -0.001 0.000 0.544 15 T N -1.314 113.240 114.554 -0.000 0.000 2.876 15 T HA 0.218 nan 4.350 nan 0.000 0.289 15 T C -1.439 173.260 174.700 -0.000 0.000 1.014 15 T CA -0.920 61.179 62.100 -0.000 0.000 0.986 15 T CB 3.588 72.455 68.868 -0.002 0.000 1.021 15 T HN -0.809 7.416 8.240 -0.001 0.014 0.458 16 A N 4.142 126.963 122.820 0.001 0.000 2.477 16 A HA 0.289 nan 4.320 nan 0.000 0.246 16 A C -0.483 177.101 177.584 -0.000 0.000 1.078 16 A CA 0.140 52.179 52.037 0.002 0.000 0.770 16 A CB 0.464 19.466 19.000 0.004 0.000 1.011 16 A HN 0.218 8.369 8.150 0.001 0.000 0.494 17 L N 2.738 123.961 121.223 -0.001 0.000 2.410 17 L HA 0.051 nan 4.340 nan 0.000 0.273 17 L C -0.079 176.790 176.870 -0.002 0.000 1.152 17 L CA 0.254 55.091 54.840 -0.005 0.000 0.855 17 L CB 0.532 42.586 42.059 -0.009 0.000 1.129 17 L HN 0.512 8.637 8.230 0.002 0.106 0.463 18 T N 0.432 114.984 114.554 -0.004 0.000 2.942 18 T HA 0.266 nan 4.350 nan 0.000 0.289 18 T C 1.477 176.175 174.700 -0.003 0.000 1.044 18 T CA -2.058 60.041 62.100 -0.002 0.000 1.023 18 T CB 2.734 71.601 68.868 -0.002 0.000 1.123 18 T HN 0.039 8.275 8.240 -0.006 0.000 0.512 19 L N -0.272 120.950 121.223 -0.001 0.000 2.201 19 L HA -0.195 nan 4.340 nan 0.000 0.212 19 L C 2.435 179.303 176.870 -0.003 0.000 1.105 19 L CA 2.161 57.000 54.840 -0.002 0.000 0.775 19 L CB -1.068 40.991 42.059 0.000 0.000 0.913 19 L HN 0.274 8.504 8.230 0.000 0.000 0.440 20 V N -5.218 114.694 119.914 -0.003 0.000 2.809 20 V HA -0.100 nan 4.120 nan 0.000 0.256 20 V C 0.598 176.689 176.094 -0.006 0.000 1.080 20 V CA 1.831 64.129 62.300 -0.004 0.000 1.102 20 V CB -1.234 30.587 31.823 -0.003 0.000 0.705 20 V HN -0.095 8.093 8.190 -0.002 0.000 0.475 21 A N -1.171 121.644 122.820 -0.007 0.000 2.218 21 A HA 0.087 nan 4.320 nan 0.000 0.209 21 A C -1.268 176.308 177.584 -0.013 0.000 1.168 21 A CA 1.385 53.416 52.037 -0.010 0.000 0.804 21 A CB 1.160 20.153 19.000 -0.010 0.000 0.834 21 A HN -0.519 7.478 8.150 -0.006 0.150 0.482 22 M N -1.692 117.901 119.600 -0.013 0.000 2.197 22 M HA 0.381 nan 4.480 nan 0.000 0.301 22 M C -1.242 175.050 176.300 -0.013 0.000 0.987 22 M CA -0.629 54.661 55.300 -0.016 0.000 0.921 22 M CB 2.654 35.242 32.600 -0.019 0.000 1.569 22 M HN -0.775 7.464 8.290 -0.010 0.046 0.431 23 R N 3.231 123.722 120.500 -0.014 0.000 2.893 23 R HA 0.612 nan 4.340 nan 0.000 0.245 23 R C -1.735 174.558 176.300 -0.012 0.000 1.192 23 R CA -1.994 54.100 56.100 -0.011 0.000 1.077 23 R CB 2.947 33.242 30.300 -0.009 0.000 1.253 23 R HN 1.018 9.278 8.270 -0.017 0.000 0.505 24 S N -0.843 114.852 115.700 -0.009 0.000 2.513 24 S HA 0.644 nan 4.470 nan 0.000 0.299 24 S C -1.424 173.171 174.600 -0.008 0.000 1.087 24 S CA -1.317 56.878 58.200 -0.009 0.000 1.012 24 S CB 1.325 64.521 63.200 -0.005 0.000 1.044 24 S HN -0.054 8.252 8.310 -0.007 0.000 0.485 25 E N 4.982 125.177 120.200 -0.008 0.000 2.380 25 E HA 0.134 nan 4.350 nan 0.000 0.281 25 E C -1.969 174.627 176.600 -0.006 0.000 0.999 25 E CA -0.277 56.119 56.400 -0.007 0.000 0.800 25 E CB 4.054 33.749 29.700 -0.008 0.000 1.228 25 E HN 0.081 8.435 8.360 -0.009 0.000 0.436 26 V N 5.832 125.744 119.914 -0.004 0.000 2.387 26 V HA 0.221 nan 4.120 nan 0.000 0.260 26 V C -0.716 175.375 176.094 -0.004 0.000 1.054 26 V CA 0.921 63.219 62.300 -0.003 0.000 0.967 26 V CB -1.189 30.633 31.823 -0.002 0.000 1.036 26 V HN 0.177 8.365 8.190 -0.004 0.000 0.481 27 V N 3.508 123.419 119.914 -0.005 0.000 3.074 27 V HA 0.669 nan 4.120 nan 0.000 0.314 27 V C -1.334 174.757 176.094 -0.005 0.000 1.117 27 V CA -2.350 59.947 62.300 -0.006 0.000 1.014 27 V CB 3.634 35.452 31.823 -0.009 0.000 1.057 27 V HN 0.004 8.191 8.190 -0.005 0.000 0.438 28 T N -1.462 113.089 114.554 -0.004 0.000 2.881 28 T HA 0.576 nan 4.350 nan 0.000 0.290 28 T C -2.375 172.323 174.700 -0.004 0.000 1.000 28 T CA -1.865 60.233 62.100 -0.003 0.000 0.978 28 T CB 0.427 69.294 68.868 -0.002 0.000 0.997 28 T HN -0.097 8.140 8.240 -0.005 0.000 0.443 29 P HA 0.110 nan 4.420 nan 0.000 0.272 29 P C -1.311 175.987 177.300 -0.004 0.000 1.240 29 P CA -1.027 62.071 63.100 -0.003 0.000 0.791 29 P CB 0.411 32.110 31.700 -0.002 0.000 0.978 30 V N -0.323 119.590 119.914 -0.001 0.000 2.614 30 V HA -0.015 nan 4.120 nan 0.000 0.291 30 V C -0.008 176.084 176.094 -0.004 0.000 1.049 30 V CA 0.358 62.657 62.300 -0.002 0.000 1.038 30 V CB 0.536 32.362 31.823 0.004 0.000 0.980 30 V HN -0.007 8.183 8.190 0.001 0.000 0.481 31 G N 6.647 115.439 108.800 -0.013 0.000 3.039 31 G HA2 0.482 nan 3.960 nan 0.000 0.159 31 G HA3 0.482 nan 3.960 nan 0.000 0.159 31 G C -1.140 173.743 174.900 -0.029 0.000 1.284 31 G CA -1.638 43.445 45.100 -0.027 0.000 0.996 31 G HN 0.120 8.403 8.290 -0.013 0.000 0.592 32 I N 1.933 122.459 120.570 -0.074 0.000 2.683 32 I HA -0.078 nan 4.170 nan 0.000 0.286 32 I C -1.423 174.679 176.117 -0.025 0.000 1.175 32 I CA -1.126 60.125 61.300 -0.082 0.000 1.429 32 I CB -0.042 37.804 38.000 -0.256 0.000 1.371 32 I HN 0.305 8.453 8.210 -0.103 0.000 0.569 33 P HA -0.134 nan 4.420 nan 0.000 0.265 33 P C -0.550 176.758 177.300 0.013 0.000 1.193 33 P CA 0.442 63.557 63.100 0.024 0.000 0.765 33 P CB -0.006 31.721 31.700 0.044 0.000 0.823 34 A N 5.435 128.258 122.820 0.005 0.000 1.986 34 A HA -0.387 nan 4.320 nan 0.000 0.220 34 A C 1.968 179.558 177.584 0.011 0.000 1.171 34 A CA 3.268 55.306 52.037 0.002 0.000 0.640 34 A CB -0.299 18.701 19.000 0.000 0.000 0.811 34 A HN 0.194 8.346 8.150 0.004 0.000 0.451 35 E N -2.412 117.799 120.200 0.018 0.000 2.209 35 E HA -0.328 nan 4.350 nan 0.000 0.196 35 E C 1.401 178.021 176.600 0.034 0.000 0.993 35 E CA 2.853 59.267 56.400 0.023 0.000 0.819 35 E CB -0.621 29.094 29.700 0.025 0.000 0.745 35 E HN 0.299 8.654 8.360 0.018 0.016 0.477 36 D N -2.287 118.142 120.400 0.049 0.000 2.349 36 D HA 0.064 nan 4.640 nan 0.000 0.224 36 D C 0.890 177.220 176.300 0.051 0.000 1.029 36 D CA 0.613 54.657 54.000 0.074 0.000 0.879 36 D CB -0.084 40.806 40.800 0.149 0.000 0.906 36 D HN -0.236 8.020 8.370 0.045 0.142 0.528 37 I N 0.794 121.377 120.570 0.023 0.000 2.151 37 I HA -0.405 nan 4.170 nan 0.000 0.243 37 I C -1.375 174.753 176.117 0.019 0.000 1.080 37 I CA 5.941 67.248 61.300 0.011 0.000 1.339 37 I CB -2.257 35.745 38.000 0.003 0.000 1.039 37 I HN -0.365 7.799 8.210 0.018 0.057 0.409 38 P HA -0.219 nan 4.420 nan 0.000 0.215 38 P C 1.185 178.503 177.300 0.029 0.000 1.153 38 P CA 2.579 65.692 63.100 0.021 0.000 0.853 38 P CB -0.507 31.204 31.700 0.019 0.000 0.788 39 R N -2.570 117.956 120.500 0.043 0.000 2.081 39 R HA -0.192 nan 4.340 nan 0.000 0.235 39 R C 1.421 177.764 176.300 0.072 0.000 1.131 39 R CA 2.318 58.454 56.100 0.060 0.000 0.960 39 R CB -0.142 30.208 30.300 0.083 0.000 0.856 39 R HN -0.570 7.708 8.270 0.045 0.018 0.436 40 L N -2.607 118.655 121.223 0.066 0.000 2.291 40 L HA -0.136 nan 4.340 nan 0.000 0.214 40 L C 0.225 177.112 176.870 0.028 0.000 1.120 40 L CA 1.132 56.002 54.840 0.049 0.000 0.799 40 L CB 0.427 42.489 42.059 0.005 0.000 0.925 40 L HN -0.425 7.751 8.230 0.057 0.088 0.446 41 V N -0.731 119.196 119.914 0.022 0.000 2.644 41 V HA -0.384 nan 4.120 nan 0.000 0.305 41 V C 0.551 176.656 176.094 0.017 0.000 1.053 41 V CA 2.338 64.647 62.300 0.015 0.000 1.186 41 V CB -1.182 30.649 31.823 0.013 0.000 0.895 41 V HN -0.642 7.536 8.190 0.024 0.026 0.490 42 S N 1.701 117.409 115.700 0.013 0.000 2.691 42 S HA -0.501 nan 4.470 nan 0.000 0.262 42 S C -0.313 174.297 174.600 0.017 0.000 1.284 42 S CA 2.103 60.311 58.200 0.013 0.000 1.372 42 S CB -0.796 62.413 63.200 0.014 0.000 1.693 42 S HN 0.914 9.125 8.310 0.009 0.105 0.647 43 M N 1.023 120.636 119.600 0.023 0.000 2.242 43 M HA -0.070 nan 4.480 nan 0.000 0.344 43 M C -0.889 175.421 176.300 0.018 0.000 1.140 43 M CA 1.296 56.614 55.300 0.029 0.000 1.160 43 M CB 1.098 33.728 32.600 0.051 0.000 1.491 43 M HN -0.457 7.780 8.290 0.024 0.068 0.459 44 Q N 0.398 120.208 119.800 0.017 0.000 2.222 44 Q HA 0.658 nan 4.340 nan 0.000 0.252 44 Q C -0.459 175.545 176.000 0.007 0.000 0.926 44 Q CA -1.035 54.773 55.803 0.009 0.000 0.899 44 Q CB 1.769 30.513 28.738 0.009 0.000 1.250 44 Q HN 0.257 8.541 8.270 0.023 0.000 0.441 45 V N -2.862 117.051 119.914 -0.001 0.000 2.834 45 V HA 0.374 nan 4.120 nan 0.000 0.301 45 V C -0.184 175.909 176.094 -0.000 0.000 1.066 45 V CA -1.861 60.435 62.300 -0.006 0.000 1.052 45 V CB 0.246 32.060 31.823 -0.014 0.000 1.021 45 V HN 0.005 8.193 8.190 -0.003 0.000 0.480 46 N N 1.892 120.593 118.700 0.000 0.000 2.270 46 N HA 0.103 nan 4.740 nan 0.000 0.198 46 N C -0.999 174.511 175.510 0.000 0.000 1.117 46 N CA -0.042 53.010 53.050 0.003 0.000 0.845 46 N CB 0.730 39.222 38.487 0.008 0.000 0.980 46 N HN 0.599 8.978 8.380 -0.002 0.000 0.486 47 R N -3.751 116.747 120.500 -0.004 0.000 2.692 47 R HA 0.104 nan 4.340 nan 0.000 0.269 47 R C -2.412 173.884 176.300 -0.007 0.000 1.030 47 R CA -1.252 54.845 56.100 -0.005 0.000 0.882 47 R CB 1.550 31.847 30.300 -0.005 0.000 1.250 47 R HN -0.679 7.519 8.270 -0.006 0.068 0.465 48 A N 0.396 123.212 122.820 -0.006 0.000 2.488 48 A HA 0.028 nan 4.320 nan 0.000 0.249 48 A C -0.550 177.028 177.584 -0.010 0.000 1.083 48 A CA 0.311 52.344 52.037 -0.008 0.000 0.768 48 A CB 0.412 19.409 19.000 -0.006 0.000 1.017 48 A HN 0.232 8.379 8.150 -0.005 0.000 0.496 49 V N 5.319 125.226 119.914 -0.013 0.000 2.313 49 V HA 0.261 nan 4.120 nan 0.000 0.278 49 V C -2.098 173.987 176.094 -0.014 0.000 1.017 49 V CA -2.898 59.393 62.300 -0.016 0.000 0.823 49 V CB 1.200 33.010 31.823 -0.022 0.000 1.010 49 V HN 0.768 8.840 8.190 -0.012 0.110 0.443 50 P HA 0.051 nan 4.420 nan 0.000 0.270 50 P C -0.928 176.366 177.300 -0.011 0.000 1.223 50 P CA -0.440 62.654 63.100 -0.010 0.000 0.785 50 P CB 0.506 32.201 31.700 -0.009 0.000 0.923 51 L N 1.124 122.342 121.223 -0.010 0.000 2.578 51 L HA -0.440 nan 4.340 nan 0.000 0.279 51 L C 0.512 177.376 176.870 -0.010 0.000 1.227 51 L CA 1.551 56.386 54.840 -0.010 0.000 0.900 51 L CB -0.226 41.828 42.059 -0.008 0.000 1.144 51 L HN -0.116 8.109 8.230 -0.008 0.000 0.496 52 G N 5.874 114.667 108.800 -0.011 0.000 2.159 52 G HA2 -0.391 nan 3.960 nan 0.000 0.256 52 G HA3 -0.391 nan 3.960 nan 0.000 0.256 52 G C -0.535 174.357 174.900 -0.013 0.000 0.977 52 G CA 0.091 45.184 45.100 -0.011 0.000 0.652 52 G HN 0.548 8.722 8.290 -0.012 0.109 0.531 53 T N 3.615 118.160 114.554 -0.016 0.000 2.889 53 T HA 0.105 nan 4.350 nan 0.000 0.291 53 T C -0.250 174.436 174.700 -0.023 0.000 0.995 53 T CA 0.318 62.408 62.100 -0.018 0.000 1.092 53 T CB 1.151 70.007 68.868 -0.018 0.000 0.954 53 T HN -0.469 7.715 8.240 -0.016 0.046 0.506 54 T N 6.710 121.249 114.554 -0.024 0.000 2.779 54 T HA 0.135 nan 4.350 nan 0.000 0.296 54 T C -0.158 174.515 174.700 -0.044 0.000 0.938 54 T CA 0.492 62.574 62.100 -0.031 0.000 1.119 54 T CB -0.196 68.657 68.868 -0.026 0.000 0.891 54 T HN 0.331 8.558 8.240 -0.020 0.000 0.526 55 L N 8.401 129.588 121.223 -0.060 0.000 2.500 55 L HA -0.049 nan 4.340 nan 0.000 0.272 55 L C -0.858 175.948 176.870 -0.108 0.000 1.149 55 L CA 0.253 55.040 54.840 -0.089 0.000 0.897 55 L CB 0.309 42.298 42.059 -0.117 0.000 1.178 55 L HN 0.500 8.588 8.230 -0.057 0.107 0.473 56 M N 4.686 124.230 119.600 -0.094 0.000 2.478 56 M HA 0.300 nan 4.480 nan 0.000 0.327 56 M C -1.041 175.191 176.300 -0.114 0.000 1.187 56 M CA -3.457 51.794 55.300 -0.081 0.000 1.022 56 M CB -1.517 31.060 32.600 -0.038 0.000 1.629 56 M HN -0.488 7.755 8.290 -0.078 0.000 0.461 57 P HA -0.226 nan 4.420 nan 0.000 0.216 57 P C 0.670 178.008 177.300 0.064 0.000 1.153 57 P CA 2.943 66.046 63.100 0.005 0.000 0.858 57 P CB -0.348 31.476 31.700 0.207 0.000 0.789 58 D N -5.242 115.181 120.400 0.038 0.000 2.371 58 D HA -0.172 nan 4.640 nan 0.000 0.221 58 D C 0.769 177.079 176.300 0.016 0.000 0.986 58 D CA 2.183 56.205 54.000 0.037 0.000 0.899 58 D CB -1.458 39.357 40.800 0.026 0.000 0.902 58 D HN 0.626 9.013 8.370 0.029 0.000 0.530 59 M N -1.738 117.854 119.600 -0.012 0.000 2.509 59 M HA -0.014 nan 4.480 nan 0.000 0.250 59 M C -0.892 175.397 176.300 -0.018 0.000 1.132 59 M CA 1.644 56.931 55.300 -0.021 0.000 1.080 59 M CB 1.326 33.901 32.600 -0.041 0.000 1.408 59 M HN -0.630 7.460 8.290 -0.034 0.180 0.484 60 V N -0.184 119.723 119.914 -0.012 0.000 2.384 60 V HA 0.259 nan 4.120 nan 0.000 0.287 60 V C -0.760 175.375 176.094 0.068 0.000 1.020 60 V CA -2.030 60.276 62.300 0.008 0.000 0.850 60 V CB 0.095 31.892 31.823 -0.045 0.000 0.987 60 V HN -0.701 7.436 8.190 0.000 0.053 0.436 61 K N 7.963 128.393 120.400 0.050 0.000 2.379 61 K HA -0.059 nan 4.320 nan 0.000 0.284 61 K C 0.723 177.365 176.600 0.071 0.000 1.044 61 K CA 0.672 56.991 56.287 0.052 0.000 0.974 61 K CB -0.022 32.497 32.500 0.032 0.000 0.962 61 K HN 0.536 8.806 8.250 0.033 0.000 0.474 62 G N 2.910 111.753 108.800 0.071 0.000 2.175 62 G HA2 -0.403 nan 3.960 nan 0.000 0.244 62 G HA3 -0.403 nan 3.960 nan 0.000 0.244 62 G C -0.894 174.054 174.900 0.080 0.000 0.982 62 G CA -0.122 45.013 45.100 0.058 0.000 0.641 62 G HN 0.364 8.695 8.290 0.068 0.000 0.527 63 Y N 2.391 122.691 120.300 -0.000 0.000 2.402 63 Y HA -0.204 4.346 4.550 -0.000 0.000 0.333 63 Y C -1.842 174.058 175.900 -0.000 0.000 1.076 63 Y CA 0.442 58.542 58.100 -0.000 0.000 1.299 63 Y CB 0.294 38.754 38.460 -0.000 0.000 1.197 63 Y HN -0.858 7.496 8.280 0.220 0.058 0.517 64 A N 6.686 129.151 122.820 -0.591 0.000 2.422 64 A HA 0.252 nan 4.320 nan 0.000 0.302 64 A C -1.702 175.451 177.584 -0.718 0.000 1.041 64 A CA -0.441 51.313 52.037 -0.471 0.000 0.708 64 A CB 1.901 20.769 19.000 -0.219 0.000 1.257 64 A HN 0.272 8.052 8.150 -0.617 0.000 0.414 65 A N 0.000 122.491 122.820 -0.548 0.000 2.254 65 A HA 0.000 nan 4.320 nan 0.000 0.244 65 A CA 0.000 51.813 52.037 -0.373 0.000 0.836 65 A CB 0.000 18.905 19.000 -0.158 0.000 0.831 65 A HN 0.000 7.933 8.150 -0.361 0.000 0.486