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 9msi_1_A DATA FIRST_RESID 0 DATA SEQUENCE ANQASVVANQ LIPINTALNL 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 0.144 118.845 118.700 0.002 0.000 2.693 1 N HA -0.221 4.518 4.740 -0.001 0.000 0.249 1 N C 0.100 175.611 175.510 0.003 0.000 1.119 1 N CA 2.426 55.477 53.050 0.002 0.000 0.717 1 N CB -2.030 36.459 38.487 0.002 0.000 1.071 1 N HN 1.190 nan 8.380 nan 0.000 0.555 2 Q N -0.494 119.308 119.800 0.003 0.000 2.288 2 Q HA 0.710 5.050 4.340 -0.001 0.000 0.258 2 Q C 0.463 176.465 176.000 0.002 0.000 0.957 2 Q CA 0.501 56.307 55.803 0.004 0.000 0.919 2 Q CB 1.679 30.420 28.738 0.006 0.000 1.185 2 Q HN 0.892 nan 8.270 nan 0.000 0.408 3 A N 2.368 125.189 122.820 0.002 0.000 2.301 3 A HA 0.683 5.003 4.320 -0.001 0.000 0.312 3 A C -0.389 177.193 177.584 -0.003 0.000 1.182 3 A CA -0.560 51.476 52.037 -0.001 0.000 0.826 3 A CB 0.883 19.883 19.000 -0.001 0.000 1.134 3 A HN 0.657 nan 8.150 nan 0.000 0.501 4 S N 0.217 115.912 115.700 -0.008 0.000 2.681 4 S HA 0.536 5.006 4.470 -0.001 0.000 0.299 4 S C -0.069 174.518 174.600 -0.021 0.000 1.113 4 S CA -0.653 57.538 58.200 -0.015 0.000 1.013 4 S CB 1.563 64.751 63.200 -0.018 0.000 1.076 4 S HN 0.590 nan 8.310 nan 0.000 0.534 5 V N 2.275 122.169 119.914 -0.033 0.000 2.521 5 V HA 0.261 4.380 4.120 -0.001 0.000 0.286 5 V C -0.212 175.859 176.094 -0.038 0.000 1.034 5 V CA -0.116 62.160 62.300 -0.039 0.000 1.045 5 V CB 0.461 32.248 31.823 -0.061 0.000 0.974 5 V HN 0.591 nan 8.190 nan 0.000 0.480 6 V N 3.953 123.850 119.914 -0.029 0.000 2.604 6 V HA 0.650 4.770 4.120 -0.001 0.000 0.305 6 V C 0.466 176.545 176.094 -0.024 0.000 1.043 6 V CA -0.873 61.412 62.300 -0.025 0.000 0.888 6 V CB 1.986 33.798 31.823 -0.018 0.000 0.995 6 V HN 1.000 nan 8.190 nan 0.000 0.429 7 A N 2.750 125.555 122.820 -0.024 0.000 2.515 7 A HA 0.145 4.464 4.320 -0.001 0.000 0.263 7 A C 1.042 178.617 177.584 -0.016 0.000 1.096 7 A CA 0.245 52.270 52.037 -0.021 0.000 0.769 7 A CB -0.519 18.469 19.000 -0.020 0.000 1.040 7 A HN 0.936 nan 8.150 nan 0.000 0.505 8 N N 1.214 119.905 118.700 -0.014 0.000 2.446 8 N HA -0.022 4.718 4.740 -0.001 0.000 0.179 8 N C 0.560 176.064 175.510 -0.009 0.000 1.054 8 N CA 1.375 54.419 53.050 -0.011 0.000 0.905 8 N CB 0.070 38.551 38.487 -0.010 0.000 0.973 8 N HN 0.889 nan 8.380 nan 0.000 0.448 9 Q N -1.424 118.370 119.800 -0.010 0.000 2.707 9 Q HA 0.229 4.568 4.340 -0.001 0.000 0.307 9 Q C -1.288 174.707 176.000 -0.010 0.000 0.934 9 Q CA -0.961 54.837 55.803 -0.008 0.000 0.753 9 Q CB 0.605 29.339 28.738 -0.007 0.000 1.478 9 Q HN -0.103 nan 8.270 nan 0.000 0.458 10 L N 2.253 123.471 121.223 -0.008 0.000 2.410 10 L HA 0.389 4.728 4.340 -0.001 0.000 0.273 10 L C -0.920 175.945 176.870 -0.009 0.000 1.144 10 L CA 0.105 54.940 54.840 -0.009 0.000 0.863 10 L CB 0.136 42.191 42.059 -0.007 0.000 1.140 10 L HN 0.675 nan 8.230 nan 0.000 0.463 11 I N 7.867 128.431 120.570 -0.011 0.000 2.297 11 I HA 0.255 4.425 4.170 -0.001 0.000 0.291 11 I C -2.042 174.070 176.117 -0.009 0.000 1.033 11 I CA -1.850 59.443 61.300 -0.011 0.000 1.253 11 I CB 1.310 39.300 38.000 -0.016 0.000 1.396 11 I HN 0.454 nan 8.210 nan 0.000 0.476 12 P HA 0.114 nan 4.420 nan 0.000 0.272 12 P C 0.043 177.340 177.300 -0.005 0.000 1.230 12 P CA -0.391 62.706 63.100 -0.005 0.000 0.788 12 P CB 0.832 32.530 31.700 -0.004 0.000 0.949 13 I N 1.790 122.358 120.570 -0.004 0.000 2.815 13 I HA -0.156 4.014 4.170 -0.001 0.000 0.291 13 I C 0.458 176.575 176.117 -0.001 0.000 1.209 13 I CA 0.625 61.923 61.300 -0.003 0.000 1.431 13 I CB -0.445 37.553 38.000 -0.002 0.000 1.351 13 I HN 0.509 nan 8.210 nan 0.000 0.585 14 N N 2.543 121.243 118.700 -0.000 0.000 2.713 14 N HA -0.187 4.552 4.740 -0.001 0.000 0.251 14 N C -0.758 174.753 175.510 0.001 0.000 1.117 14 N CA 1.366 54.417 53.050 0.002 0.000 0.770 14 N CB -0.978 37.510 38.487 0.002 0.000 1.137 14 N HN 0.682 nan 8.380 nan 0.000 0.566 15 T N 0.041 114.594 114.554 -0.001 0.000 2.875 15 T HA 0.639 4.988 4.350 -0.001 0.000 0.284 15 T C 0.505 175.205 174.700 -0.000 0.000 0.995 15 T CA -0.091 62.008 62.100 -0.001 0.000 1.060 15 T CB 1.447 70.314 68.868 -0.003 0.000 0.967 15 T HN 0.306 nan 8.240 nan 0.000 0.476 16 A N 3.500 126.320 122.820 0.001 0.000 2.450 16 A HA 0.487 4.807 4.320 -0.001 0.000 0.255 16 A C 0.204 177.788 177.584 -0.000 0.000 1.096 16 A CA -0.406 51.633 52.037 0.003 0.000 0.778 16 A CB -0.231 18.771 19.000 0.004 0.000 1.031 16 A HN 0.851 nan 8.150 nan 0.000 0.494 17 L N 2.686 123.909 121.223 -0.001 0.000 2.397 17 L HA 0.288 4.628 4.340 -0.001 0.000 0.271 17 L C 0.400 177.269 176.870 -0.002 0.000 1.148 17 L CA -0.257 54.581 54.840 -0.004 0.000 0.825 17 L CB 0.598 42.652 42.059 -0.009 0.000 1.117 17 L HN 1.000 nan 8.230 nan 0.000 0.456 18 N N 1.559 120.256 118.700 -0.004 0.000 2.455 18 N HA 0.305 5.044 4.740 -0.001 0.000 0.278 18 N C -0.009 175.499 175.510 -0.003 0.000 1.291 18 N CA -0.932 52.117 53.050 -0.002 0.000 0.780 18 N CB 0.904 39.391 38.487 -0.001 0.000 1.520 18 N HN 0.426 nan 8.380 nan 0.000 0.486 19 L N 0.416 121.638 121.223 -0.002 0.000 2.450 19 L HA -0.026 4.314 4.340 -0.001 0.000 0.224 19 L C 1.247 178.115 176.870 -0.004 0.000 1.149 19 L CA 0.495 55.334 54.840 -0.003 0.000 0.816 19 L CB -0.270 41.789 42.059 -0.000 0.000 0.932 19 L HN 0.489 nan 8.230 nan 0.000 0.449 20 V N -1.051 118.861 119.914 -0.004 0.000 2.788 20 V HA -0.161 3.959 4.120 -0.001 0.000 0.251 20 V C 2.224 178.314 176.094 -0.006 0.000 1.068 20 V CA 1.133 63.430 62.300 -0.004 0.000 1.090 20 V CB -0.200 31.621 31.823 -0.003 0.000 0.710 20 V HN 0.415 nan 8.190 nan 0.000 0.467 21 M N -0.769 118.826 119.600 -0.008 0.000 2.394 21 M HA 0.093 4.573 4.480 -0.001 0.000 0.264 21 M C 0.485 176.776 176.300 -0.014 0.000 1.073 21 M CA 1.405 56.698 55.300 -0.010 0.000 1.111 21 M CB 0.043 32.637 32.600 -0.011 0.000 1.401 21 M HN 0.252 nan 8.290 nan 0.000 0.448 22 M N 0.437 120.029 119.600 -0.013 0.000 2.321 22 M HA 0.397 4.876 4.480 -0.001 0.000 0.315 22 M C -0.381 175.911 176.300 -0.013 0.000 1.052 22 M CA -0.517 54.773 55.300 -0.017 0.000 0.936 22 M CB 2.202 34.790 32.600 -0.020 0.000 1.639 22 M HN 0.061 nan 8.290 nan 0.000 0.433 23 R N 0.731 121.223 120.500 -0.014 0.000 2.912 23 R HA 0.881 5.221 4.340 -0.001 0.000 0.262 23 R C -1.110 175.183 176.300 -0.012 0.000 1.057 23 R CA -0.861 55.232 56.100 -0.011 0.000 0.981 23 R CB 1.608 31.903 30.300 -0.009 0.000 1.201 23 R HN 0.674 nan 8.270 nan 0.000 0.484 24 S N -0.254 115.441 115.700 -0.009 0.000 2.568 24 S HA 0.613 5.083 4.470 -0.001 0.000 0.302 24 S C -0.718 173.877 174.600 -0.008 0.000 1.082 24 S CA -0.851 57.344 58.200 -0.009 0.000 1.009 24 S CB 2.002 65.198 63.200 -0.007 0.000 1.069 24 S HN 0.736 nan 8.310 nan 0.000 0.500 25 E N 0.077 120.272 120.200 -0.008 0.000 2.430 25 E HA 0.403 4.752 4.350 -0.001 0.000 0.279 25 E C -1.673 174.923 176.600 -0.006 0.000 1.003 25 E CA -0.956 55.440 56.400 -0.007 0.000 0.801 25 E CB 2.245 31.941 29.700 -0.007 0.000 1.313 25 E HN 0.455 nan 8.360 nan 0.000 0.459 26 V N 2.671 122.583 119.914 -0.004 0.000 2.353 26 V HA 0.233 4.353 4.120 -0.001 0.000 0.264 26 V C -0.018 176.073 176.094 -0.004 0.000 1.049 26 V CA -0.236 62.062 62.300 -0.003 0.000 0.896 26 V CB 0.241 32.063 31.823 -0.002 0.000 1.025 26 V HN 0.422 nan 8.190 nan 0.000 0.475 27 V N 2.438 122.349 119.914 -0.005 0.000 3.074 27 V HA 0.834 4.954 4.120 -0.001 0.000 0.314 27 V C -0.246 175.846 176.094 -0.004 0.000 1.117 27 V CA -0.569 61.727 62.300 -0.005 0.000 1.014 27 V CB 2.444 34.262 31.823 -0.008 0.000 1.057 27 V HN 0.579 nan 8.190 nan 0.000 0.438 28 T N 2.899 117.450 114.554 -0.004 0.000 2.879 28 T HA 0.650 5.000 4.350 -0.001 0.000 0.290 28 T C -2.244 172.454 174.700 -0.004 0.000 0.993 28 T CA -0.485 61.614 62.100 -0.003 0.000 0.975 28 T CB 1.350 70.217 68.868 -0.002 0.000 0.981 28 T HN 1.007 nan 8.240 nan 0.000 0.439 29 P HA 0.375 nan 4.420 nan 0.000 0.273 29 P C -0.592 176.706 177.300 -0.003 0.000 1.250 29 P CA -0.499 62.600 63.100 -0.002 0.000 0.793 29 P CB 0.547 32.247 31.700 -0.001 0.000 1.011 30 V N 0.411 120.325 119.914 -0.000 0.000 2.614 30 V HA 0.449 4.569 4.120 -0.001 0.000 0.291 30 V C 1.186 177.278 176.094 -0.002 0.000 1.049 30 V CA 0.576 62.876 62.300 -0.000 0.000 1.038 30 V CB 0.672 32.497 31.823 0.005 0.000 0.980 30 V HN 0.972 nan 8.190 nan 0.000 0.481 31 G N 3.627 112.421 108.800 -0.010 0.000 3.008 31 G HA2 0.577 4.537 3.960 -0.001 0.000 0.181 31 G HA3 0.577 4.537 3.960 -0.001 0.000 0.181 31 G C -0.198 174.688 174.900 -0.024 0.000 1.309 31 G CA -1.080 44.007 45.100 -0.022 0.000 1.009 31 G HN 0.581 nan 8.290 nan 0.000 0.584 32 I N 3.197 123.728 120.570 -0.065 0.000 2.683 32 I HA 0.100 4.270 4.170 -0.001 0.000 0.286 32 I C -1.575 174.526 176.117 -0.027 0.000 1.175 32 I CA -1.060 60.195 61.300 -0.075 0.000 1.429 32 I CB 1.022 38.871 38.000 -0.251 0.000 1.371 32 I HN 0.196 nan 8.210 nan 0.000 0.569 33 P HA -0.048 nan 4.420 nan 0.000 0.266 33 P C 0.243 177.549 177.300 0.010 0.000 1.195 33 P CA -0.063 63.048 63.100 0.019 0.000 0.768 33 P CB 0.847 32.571 31.700 0.039 0.000 0.838 34 A N 3.874 126.696 122.820 0.004 0.000 1.978 34 A HA -0.210 4.109 4.320 -0.001 0.000 0.220 34 A C 1.891 179.481 177.584 0.009 0.000 1.170 34 A CA 1.703 53.741 52.037 0.001 0.000 0.636 34 A CB -1.073 17.927 19.000 0.001 0.000 0.810 34 A HN 0.702 nan 8.150 nan 0.000 0.448 35 E N -0.097 120.113 120.200 0.017 0.000 2.409 35 E HA -0.188 4.162 4.350 -0.001 0.000 0.198 35 E C -0.029 176.590 176.600 0.033 0.000 1.024 35 E CA 1.324 57.737 56.400 0.022 0.000 0.861 35 E CB -0.383 29.330 29.700 0.023 0.000 0.788 35 E HN 0.485 nan 8.360 nan 0.000 0.521 36 D N 0.641 121.067 120.400 0.044 0.000 2.339 36 D HA 0.174 4.814 4.640 -0.001 0.000 0.217 36 D C 1.691 178.018 176.300 0.045 0.000 1.050 36 D CA -0.050 53.992 54.000 0.069 0.000 0.856 36 D CB -0.025 40.855 40.800 0.134 0.000 0.922 36 D HN 0.268 nan 8.370 nan 0.000 0.518 37 I N 1.391 121.972 120.570 0.019 0.000 2.163 37 I HA -0.224 3.946 4.170 -0.001 0.000 0.243 37 I C -0.591 175.536 176.117 0.017 0.000 1.085 37 I CA 1.204 62.509 61.300 0.008 0.000 1.347 37 I CB -1.220 36.780 38.000 0.000 0.000 1.044 37 I HN 0.021 nan 8.210 nan 0.000 0.408 38 P HA -0.235 nan 4.420 nan 0.000 0.218 38 P C 1.329 178.647 177.300 0.030 0.000 1.154 38 P CA 1.792 64.905 63.100 0.021 0.000 0.872 38 P CB -0.127 31.585 31.700 0.020 0.000 0.790 39 R N -0.491 120.036 120.500 0.046 0.000 2.161 39 R HA 0.068 4.408 4.340 -0.001 0.000 0.213 39 R C 1.985 178.330 176.300 0.074 0.000 1.055 39 R CA 1.031 57.167 56.100 0.060 0.000 0.996 39 R CB -1.517 28.831 30.300 0.080 0.000 0.901 39 R HN 0.133 nan 8.270 nan 0.000 0.456 40 L N 1.161 122.424 121.223 0.067 0.000 2.376 40 L HA 0.088 4.427 4.340 -0.001 0.000 0.219 40 L C 0.262 177.149 176.870 0.028 0.000 1.133 40 L CA -0.061 54.808 54.840 0.048 0.000 0.816 40 L CB -0.140 41.919 42.059 -0.000 0.000 0.933 40 L HN 0.008 nan 8.230 nan 0.000 0.449 41 V N 0.453 120.381 119.914 0.023 0.000 2.617 41 V HA -0.092 4.027 4.120 -0.001 0.000 0.304 41 V C 1.342 177.446 176.094 0.018 0.000 1.040 41 V CA 0.952 63.261 62.300 0.015 0.000 1.149 41 V CB 0.965 32.796 31.823 0.013 0.000 0.914 41 V HN 0.585 nan 8.190 nan 0.000 0.487 42 S N 1.937 117.644 115.700 0.013 0.000 2.857 42 S HA -0.205 4.264 4.470 -0.001 0.000 0.268 42 S C 0.290 174.900 174.600 0.017 0.000 1.297 42 S CA 1.361 59.569 58.200 0.013 0.000 1.280 42 S CB -1.051 62.157 63.200 0.014 0.000 1.562 42 S HN 0.712 nan 8.310 nan 0.000 0.661 43 M N 0.992 120.606 119.600 0.023 0.000 2.291 43 M HA 0.342 4.821 4.480 -0.001 0.000 0.324 43 M C 0.512 176.822 176.300 0.017 0.000 1.148 43 M CA 0.271 55.589 55.300 0.029 0.000 1.104 43 M CB 0.598 33.229 32.600 0.051 0.000 1.483 43 M HN 0.162 nan 8.290 nan 0.000 0.467 44 Q N 0.900 120.711 119.800 0.018 0.000 2.235 44 Q HA 0.549 4.888 4.340 -0.001 0.000 0.256 44 Q C -0.817 175.187 176.000 0.006 0.000 0.951 44 Q CA -0.885 54.924 55.803 0.010 0.000 0.890 44 Q CB 2.194 30.939 28.738 0.010 0.000 1.279 44 Q HN 0.617 nan 8.270 nan 0.000 0.444 45 V N -0.117 119.796 119.914 -0.002 0.000 2.904 45 V HA 0.279 4.398 4.120 -0.001 0.000 0.305 45 V C 0.364 176.458 176.094 -0.000 0.000 1.067 45 V CA -0.556 61.740 62.300 -0.007 0.000 1.044 45 V CB 1.223 33.038 31.823 -0.014 0.000 1.050 45 V HN 0.961 nan 8.190 nan 0.000 0.475 46 N N 0.718 119.418 118.700 0.000 0.000 2.205 46 N HA 0.117 4.856 4.740 -0.001 0.000 0.201 46 N C 0.292 175.802 175.510 0.000 0.000 1.128 46 N CA -0.265 52.786 53.050 0.003 0.000 0.867 46 N CB 0.128 38.619 38.487 0.008 0.000 0.996 46 N HN 0.923 nan 8.380 nan 0.000 0.503 47 R N -1.293 119.204 120.500 -0.004 0.000 2.740 47 R HA 0.765 5.104 4.340 -0.001 0.000 0.273 47 R C -1.328 174.968 176.300 -0.007 0.000 0.998 47 R CA -0.961 55.136 56.100 -0.005 0.000 0.900 47 R CB 0.957 31.254 30.300 -0.005 0.000 1.223 47 R HN -0.084 nan 8.270 nan 0.000 0.466 48 A N 1.749 124.565 122.820 -0.006 0.000 2.488 48 A HA 0.384 4.704 4.320 -0.001 0.000 0.249 48 A C -0.132 177.446 177.584 -0.010 0.000 1.083 48 A CA -0.392 51.640 52.037 -0.007 0.000 0.768 48 A CB 0.449 19.446 19.000 -0.006 0.000 1.017 48 A HN 0.413 nan 8.150 nan 0.000 0.496 49 V N 6.712 126.618 119.914 -0.013 0.000 2.313 49 V HA 0.286 4.406 4.120 -0.001 0.000 0.278 49 V C -2.038 174.048 176.094 -0.014 0.000 1.017 49 V CA -1.526 60.764 62.300 -0.016 0.000 0.823 49 V CB 1.138 32.948 31.823 -0.022 0.000 1.010 49 V HN 0.852 nan 8.190 nan 0.000 0.443 50 P HA 0.022 nan 4.420 nan 0.000 0.267 50 P C -0.053 177.241 177.300 -0.011 0.000 1.200 50 P CA -0.340 62.754 63.100 -0.010 0.000 0.772 50 P CB 0.919 32.614 31.700 -0.009 0.000 0.855 51 L N 2.537 123.754 121.223 -0.010 0.000 2.640 51 L HA 0.157 4.497 4.340 -0.001 0.000 0.280 51 L C 1.427 178.291 176.870 -0.010 0.000 1.229 51 L CA 2.073 56.907 54.840 -0.010 0.000 0.919 51 L CB -1.070 40.984 42.059 -0.008 0.000 1.168 51 L HN 0.843 nan 8.230 nan 0.000 0.496 52 G N 1.973 110.766 108.800 -0.011 0.000 2.179 52 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.260 52 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.260 52 G C 0.519 175.411 174.900 -0.013 0.000 0.977 52 G CA 0.374 45.467 45.100 -0.011 0.000 0.641 52 G HN 0.900 nan 8.290 nan 0.000 0.533 53 T N 2.197 116.741 114.554 -0.015 0.000 2.919 53 T HA 0.469 4.819 4.350 -0.001 0.000 0.302 53 T C 0.801 175.488 174.700 -0.023 0.000 1.031 53 T CA 0.798 62.888 62.100 -0.017 0.000 1.127 53 T CB 1.041 69.899 68.868 -0.018 0.000 0.952 53 T HN 0.273 nan 8.240 nan 0.000 0.540 54 T N 3.997 118.537 114.554 -0.023 0.000 2.884 54 T HA 0.282 4.632 4.350 -0.001 0.000 0.298 54 T C 0.243 174.918 174.700 -0.041 0.000 0.998 54 T CA -0.630 61.452 62.100 -0.030 0.000 1.124 54 T CB 0.323 69.177 68.868 -0.025 0.000 0.931 54 T HN 0.211 nan 8.240 nan 0.000 0.531 55 L N 4.296 125.485 121.223 -0.057 0.000 2.319 55 L HA 0.332 4.672 4.340 -0.001 0.000 0.280 55 L C 0.248 177.058 176.870 -0.100 0.000 1.099 55 L CA 0.206 54.997 54.840 -0.082 0.000 0.828 55 L CB 0.486 42.480 42.059 -0.108 0.000 1.150 55 L HN 0.464 nan 8.230 nan 0.000 0.442 56 M N 4.887 124.433 119.600 -0.090 0.000 2.537 56 M HA 0.389 4.869 4.480 -0.001 0.000 0.324 56 M C -1.538 174.698 176.300 -0.106 0.000 1.187 56 M CA -2.575 52.679 55.300 -0.077 0.000 0.993 56 M CB 1.067 33.647 32.600 -0.034 0.000 1.666 56 M HN 0.170 nan 8.290 nan 0.000 0.461 57 P HA -0.180 nan 4.420 nan 0.000 0.216 57 P C 0.611 177.958 177.300 0.078 0.000 1.153 57 P CA 1.467 64.580 63.100 0.022 0.000 0.858 57 P CB 0.042 31.871 31.700 0.214 0.000 0.789 58 D N -1.307 119.121 120.400 0.047 0.000 2.351 58 D HA -0.148 4.492 4.640 -0.001 0.000 0.216 58 D C 1.488 177.800 176.300 0.019 0.000 0.968 58 D CA 1.115 55.140 54.000 0.040 0.000 0.899 58 D CB -1.044 39.772 40.800 0.027 0.000 0.907 58 D HN 0.262 nan 8.370 nan 0.000 0.514 59 M N -0.039 119.555 119.600 -0.010 0.000 2.514 59 M HA 0.094 4.573 4.480 -0.001 0.000 0.258 59 M C 0.087 176.376 176.300 -0.017 0.000 1.119 59 M CA 0.232 55.521 55.300 -0.019 0.000 1.111 59 M CB 0.971 33.548 32.600 -0.039 0.000 1.390 59 M HN -0.208 nan 8.290 nan 0.000 0.475 60 V N 2.005 121.910 119.914 -0.016 0.000 2.347 60 V HA 0.199 4.318 4.120 -0.001 0.000 0.280 60 V C -0.073 176.065 176.094 0.073 0.000 1.021 60 V CA -1.031 61.273 62.300 0.006 0.000 0.847 60 V CB 1.076 32.863 31.823 -0.060 0.000 0.990 60 V HN 0.200 nan 8.190 nan 0.000 0.444 61 K N 3.605 124.037 120.400 0.052 0.000 2.412 61 K HA 0.435 4.755 4.320 -0.001 0.000 0.284 61 K C 1.156 177.800 176.600 0.072 0.000 1.046 61 K CA 0.740 57.060 56.287 0.055 0.000 0.999 61 K CB 0.473 32.993 32.500 0.033 0.000 0.941 61 K HN 1.109 nan 8.250 nan 0.000 0.474 62 G N 2.449 111.293 108.800 0.074 0.000 2.157 62 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.239 62 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.239 62 G C -0.526 174.423 174.900 0.081 0.000 0.982 62 G CA -0.285 44.851 45.100 0.059 0.000 0.650 62 G HN 0.630 nan 8.290 nan 0.000 0.527 63 Y N 1.443 121.743 120.300 -0.000 0.000 2.316 63 Y HA 0.587 5.137 4.550 -0.000 0.000 0.331 63 Y C 0.186 176.086 175.900 -0.000 0.000 1.083 63 Y CA -0.267 57.833 58.100 -0.000 0.000 1.206 63 Y CB 1.104 39.564 38.460 -0.000 0.000 1.195 63 Y HN 0.864 nan 8.280 nan 0.000 0.497 64 A N 4.874 127.254 122.820 -0.733 0.000 2.488 64 A HA 0.839 5.158 4.320 -0.001 0.000 0.295 64 A C -1.425 175.695 177.584 -0.774 0.000 1.045 64 A CA -0.173 51.521 52.037 -0.572 0.000 0.703 64 A CB 0.601 19.453 19.000 -0.247 0.000 1.271 64 A HN 1.071 nan 8.150 nan 0.000 0.400 65 A N 0.000 122.442 122.820 -0.630 0.000 2.254 65 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 65 A CA 0.000 51.819 52.037 -0.363 0.000 0.836 65 A CB 0.000 18.923 19.000 -0.129 0.000 0.831 65 A HN 0.000 nan 8.150 nan 0.000 0.486