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 9ame_1_A DATA FIRST_RESID 0 DATA SEQUENCE ANQASVVANQ LIPINTALTL VMMRSEVVTP VGIPAEDIPR LVGMQVNRAV 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 0.001 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 0.729 119.430 118.700 0.002 0.000 2.598 1 N HA 0.483 5.222 4.740 -0.001 0.000 0.309 1 N C -0.035 175.476 175.510 0.002 0.000 1.645 1 N CA 0.443 53.493 53.050 0.001 0.000 0.936 1 N CB 0.471 38.958 38.487 0.001 0.000 1.323 1 N HN 0.626 nan 8.380 nan 0.000 0.497 2 Q N 1.113 120.915 119.800 0.003 0.000 2.281 2 Q HA 0.516 4.856 4.340 -0.001 0.000 0.267 2 Q C -0.113 175.888 176.000 0.002 0.000 1.053 2 Q CA -0.252 55.553 55.803 0.004 0.000 0.905 2 Q CB 0.635 29.376 28.738 0.006 0.000 1.195 2 Q HN 0.667 nan 8.270 nan 0.000 0.398 3 A N 3.630 126.451 122.820 0.002 0.000 2.310 3 A HA 0.588 4.908 4.320 -0.001 0.000 0.299 3 A C -0.547 177.035 177.584 -0.003 0.000 1.147 3 A CA -0.436 51.600 52.037 -0.001 0.000 0.818 3 A CB 1.288 20.287 19.000 -0.001 0.000 1.096 3 A HN 0.741 nan 8.150 nan 0.000 0.495 4 S N -0.192 115.503 115.700 -0.009 0.000 2.648 4 S HA 0.548 5.018 4.470 -0.001 0.000 0.305 4 S C -0.291 174.296 174.600 -0.022 0.000 1.094 4 S CA -0.613 57.577 58.200 -0.017 0.000 0.983 4 S CB 1.645 64.833 63.200 -0.021 0.000 1.101 4 S HN 0.587 nan 8.310 nan 0.000 0.514 5 V N 2.302 122.195 119.914 -0.035 0.000 2.508 5 V HA 0.304 4.423 4.120 -0.001 0.000 0.281 5 V C -0.255 175.816 176.094 -0.039 0.000 1.041 5 V CA -0.140 62.137 62.300 -0.038 0.000 1.016 5 V CB 0.751 32.541 31.823 -0.056 0.000 0.984 5 V HN 0.599 nan 8.190 nan 0.000 0.478 6 V N 4.062 123.959 119.914 -0.028 0.000 2.680 6 V HA 0.661 4.781 4.120 -0.001 0.000 0.309 6 V C 0.455 176.535 176.094 -0.023 0.000 1.052 6 V CA -0.845 61.440 62.300 -0.025 0.000 0.908 6 V CB 2.015 33.827 31.823 -0.018 0.000 1.001 6 V HN 0.988 nan 8.190 nan 0.000 0.431 7 A N 2.849 125.655 122.820 -0.023 0.000 2.491 7 A HA 0.170 4.490 4.320 -0.001 0.000 0.261 7 A C 1.012 178.587 177.584 -0.014 0.000 1.101 7 A CA 0.124 52.149 52.037 -0.019 0.000 0.772 7 A CB -0.347 18.641 19.000 -0.019 0.000 1.043 7 A HN 0.946 nan 8.150 nan 0.000 0.501 8 N N 1.455 120.147 118.700 -0.012 0.000 2.398 8 N HA -0.023 4.717 4.740 -0.001 0.000 0.188 8 N C 0.184 175.690 175.510 -0.008 0.000 1.122 8 N CA 0.621 53.665 53.050 -0.009 0.000 0.866 8 N CB 0.074 38.557 38.487 -0.008 0.000 0.970 8 N HN 0.910 nan 8.380 nan 0.000 0.462 9 Q N -0.477 119.318 119.800 -0.009 0.000 2.687 9 Q HA 0.170 4.510 4.340 -0.001 0.000 0.295 9 Q C -1.246 174.749 176.000 -0.008 0.000 0.920 9 Q CA -0.824 54.974 55.803 -0.007 0.000 0.766 9 Q CB 0.821 29.555 28.738 -0.006 0.000 1.467 9 Q HN -0.126 nan 8.270 nan 0.000 0.415 10 L N 2.344 123.562 121.223 -0.007 0.000 2.513 10 L HA 0.295 4.635 4.340 -0.001 0.000 0.272 10 L C -0.961 175.904 176.870 -0.008 0.000 1.187 10 L CA 0.410 55.245 54.840 -0.007 0.000 0.895 10 L CB -0.047 42.008 42.059 -0.006 0.000 1.147 10 L HN 0.651 nan 8.230 nan 0.000 0.483 11 I N 7.865 128.430 120.570 -0.009 0.000 2.328 11 I HA 0.274 4.444 4.170 -0.001 0.000 0.287 11 I C -2.032 174.080 176.117 -0.007 0.000 1.012 11 I CA -1.991 59.303 61.300 -0.009 0.000 1.195 11 I CB 1.373 39.366 38.000 -0.012 0.000 1.350 11 I HN 0.483 nan 8.210 nan 0.000 0.464 12 P HA 0.044 nan 4.420 nan 0.000 0.268 12 P C 0.125 177.423 177.300 -0.004 0.000 1.208 12 P CA -0.247 62.850 63.100 -0.004 0.000 0.777 12 P CB 0.718 32.416 31.700 -0.003 0.000 0.875 13 I N 2.371 122.939 120.570 -0.003 0.000 2.845 13 I HA -0.200 3.970 4.170 -0.001 0.000 0.296 13 I C 0.458 176.575 176.117 -0.001 0.000 1.216 13 I CA 0.785 62.083 61.300 -0.002 0.000 1.438 13 I CB -0.483 37.516 38.000 -0.002 0.000 1.342 13 I HN 0.596 nan 8.210 nan 0.000 0.577 14 N N 2.133 120.833 118.700 0.000 0.000 2.828 14 N HA -0.180 4.560 4.740 -0.001 0.000 0.248 14 N C -0.407 175.104 175.510 0.002 0.000 1.044 14 N CA 0.804 53.855 53.050 0.002 0.000 0.851 14 N CB -1.313 37.176 38.487 0.003 0.000 1.136 14 N HN 0.656 nan 8.380 nan 0.000 0.572 15 T N 0.793 115.347 114.554 0.000 0.000 2.916 15 T HA 0.388 4.737 4.350 -0.001 0.000 0.303 15 T C 0.735 175.436 174.700 0.002 0.000 1.025 15 T CA 0.204 62.305 62.100 0.000 0.000 1.142 15 T CB 1.042 69.909 68.868 -0.002 0.000 0.947 15 T HN 0.329 nan 8.240 nan 0.000 0.544 16 A N 4.078 126.900 122.820 0.004 0.000 2.409 16 A HA 0.445 4.764 4.320 -0.001 0.000 0.267 16 A C 0.384 177.971 177.584 0.004 0.000 1.127 16 A CA -0.563 51.477 52.037 0.006 0.000 0.795 16 A CB -0.216 18.788 19.000 0.007 0.000 1.061 16 A HN 0.881 nan 8.150 nan 0.000 0.502 17 L N 2.978 124.204 121.223 0.004 0.000 2.499 17 L HA 0.225 4.564 4.340 -0.001 0.000 0.273 17 L C 1.185 178.057 176.870 0.003 0.000 1.195 17 L CA 0.156 54.997 54.840 0.001 0.000 0.882 17 L CB 0.395 42.454 42.059 -0.001 0.000 1.133 17 L HN 0.918 nan 8.230 nan 0.000 0.483 18 T N -0.440 114.114 114.554 0.001 0.000 2.940 18 T HA 0.432 4.782 4.350 -0.001 0.000 0.288 18 T C 1.147 175.847 174.700 0.000 0.000 1.045 18 T CA -0.982 61.119 62.100 0.002 0.000 1.018 18 T CB 1.316 70.185 68.868 0.001 0.000 1.151 18 T HN 0.420 nan 8.240 nan 0.000 0.529 19 L N 1.013 122.237 121.223 0.002 0.000 2.079 19 L HA -0.057 4.283 4.340 -0.001 0.000 0.210 19 L C 2.833 179.702 176.870 -0.001 0.000 1.081 19 L CA 0.929 55.770 54.840 0.001 0.000 0.752 19 L CB -0.555 41.506 42.059 0.002 0.000 0.896 19 L HN 0.639 nan 8.230 nan 0.000 0.433 20 V N -0.056 119.857 119.914 -0.001 0.000 2.867 20 V HA -0.247 3.873 4.120 -0.001 0.000 0.260 20 V C 2.096 178.187 176.094 -0.004 0.000 1.099 20 V CA 1.530 63.829 62.300 -0.002 0.000 1.122 20 V CB -0.139 31.683 31.823 -0.002 0.000 0.708 20 V HN 0.419 nan 8.190 nan 0.000 0.490 21 M N -0.863 118.734 119.600 -0.005 0.000 2.541 21 M HA 0.244 4.723 4.480 -0.001 0.000 0.252 21 M C 0.345 176.639 176.300 -0.010 0.000 1.125 21 M CA 0.788 56.084 55.300 -0.008 0.000 1.091 21 M CB 0.183 32.778 32.600 -0.008 0.000 1.420 21 M HN 0.200 nan 8.290 nan 0.000 0.486 22 M N 1.273 120.867 119.600 -0.010 0.000 2.134 22 M HA 0.372 4.851 4.480 -0.001 0.000 0.310 22 M C -0.200 176.094 176.300 -0.010 0.000 0.966 22 M CA -0.457 54.835 55.300 -0.013 0.000 0.922 22 M CB 1.797 34.389 32.600 -0.014 0.000 1.537 22 M HN 0.124 nan 8.290 nan 0.000 0.424 23 R N 0.949 121.442 120.500 -0.012 0.000 2.810 23 R HA 0.799 5.139 4.340 -0.001 0.000 0.245 23 R C -0.679 175.615 176.300 -0.010 0.000 1.168 23 R CA -0.810 55.285 56.100 -0.009 0.000 1.096 23 R CB 1.566 31.861 30.300 -0.008 0.000 1.259 23 R HN 0.517 nan 8.270 nan 0.000 0.518 24 S N -0.580 115.115 115.700 -0.008 0.000 2.502 24 S HA 0.390 4.860 4.470 -0.001 0.000 0.304 24 S C -1.268 173.328 174.600 -0.007 0.000 1.097 24 S CA -0.578 57.617 58.200 -0.007 0.000 1.045 24 S CB 1.061 64.258 63.200 -0.004 0.000 1.019 24 S HN 0.644 nan 8.310 nan 0.000 0.481 25 E N 2.075 122.270 120.200 -0.008 0.000 2.392 25 E HA 0.336 4.685 4.350 -0.001 0.000 0.279 25 E C -1.547 175.049 176.600 -0.006 0.000 0.964 25 E CA -0.819 55.577 56.400 -0.007 0.000 0.777 25 E CB 2.130 31.825 29.700 -0.008 0.000 1.249 25 E HN 0.459 nan 8.360 nan 0.000 0.449 26 V N 3.220 123.131 119.914 -0.005 0.000 2.372 26 V HA 0.207 4.327 4.120 -0.001 0.000 0.261 26 V C 0.067 176.158 176.094 -0.005 0.000 1.055 26 V CA -0.190 62.108 62.300 -0.004 0.000 0.930 26 V CB 0.182 32.004 31.823 -0.002 0.000 1.031 26 V HN 0.409 nan 8.190 nan 0.000 0.479 27 V N 2.497 122.407 119.914 -0.006 0.000 3.074 27 V HA 0.834 4.953 4.120 -0.001 0.000 0.314 27 V C -0.232 175.858 176.094 -0.006 0.000 1.117 27 V CA -0.587 61.708 62.300 -0.007 0.000 1.014 27 V CB 2.395 34.212 31.823 -0.010 0.000 1.057 27 V HN 0.591 nan 8.190 nan 0.000 0.438 28 T N 2.707 117.258 114.554 -0.006 0.000 2.879 28 T HA 0.639 4.988 4.350 -0.001 0.000 0.290 28 T C -2.319 172.378 174.700 -0.005 0.000 0.993 28 T CA -0.507 61.591 62.100 -0.004 0.000 0.975 28 T CB 1.401 70.268 68.868 -0.003 0.000 0.981 28 T HN 0.998 nan 8.240 nan 0.000 0.439 29 P HA 0.303 nan 4.420 nan 0.000 0.271 29 P C -0.526 176.771 177.300 -0.007 0.000 1.233 29 P CA -0.459 62.638 63.100 -0.005 0.000 0.789 29 P CB 0.530 32.227 31.700 -0.004 0.000 0.951 30 V N 0.751 120.663 119.914 -0.004 0.000 2.614 30 V HA 0.432 4.552 4.120 -0.001 0.000 0.291 30 V C 1.186 177.275 176.094 -0.010 0.000 1.049 30 V CA 0.716 63.013 62.300 -0.005 0.000 1.038 30 V CB 0.813 32.637 31.823 0.001 0.000 0.980 30 V HN 0.985 nan 8.190 nan 0.000 0.481 31 G N 3.805 112.594 108.800 -0.019 0.000 3.039 31 G HA2 0.538 4.497 3.960 -0.001 0.000 0.159 31 G HA3 0.538 4.497 3.960 -0.001 0.000 0.159 31 G C -0.160 174.714 174.900 -0.043 0.000 1.284 31 G CA -1.028 44.050 45.100 -0.037 0.000 0.996 31 G HN 0.577 nan 8.290 nan 0.000 0.592 32 I N 2.554 123.067 120.570 -0.096 0.000 2.683 32 I HA 0.101 4.271 4.170 -0.001 0.000 0.286 32 I C -1.955 174.139 176.117 -0.038 0.000 1.175 32 I CA -1.104 60.127 61.300 -0.115 0.000 1.429 32 I CB 1.141 38.962 38.000 -0.299 0.000 1.371 32 I HN 0.115 nan 8.210 nan 0.000 0.569 33 P HA -0.024 nan 4.420 nan 0.000 0.265 33 P C 0.249 177.557 177.300 0.014 0.000 1.193 33 P CA 0.013 63.126 63.100 0.021 0.000 0.765 33 P CB 0.843 32.569 31.700 0.043 0.000 0.823 34 A N 4.020 126.844 122.820 0.006 0.000 2.024 34 A HA -0.226 4.094 4.320 -0.001 0.000 0.220 34 A C 1.828 179.420 177.584 0.013 0.000 1.164 34 A CA 1.698 53.738 52.037 0.004 0.000 0.643 34 A CB -1.084 17.916 19.000 0.001 0.000 0.806 34 A HN 0.720 nan 8.150 nan 0.000 0.451 35 E N -0.423 119.789 120.200 0.020 0.000 2.267 35 E HA -0.215 4.135 4.350 -0.001 0.000 0.197 35 E C 0.411 177.032 176.600 0.035 0.000 0.998 35 E CA 1.273 57.688 56.400 0.024 0.000 0.830 35 E CB -0.340 29.375 29.700 0.025 0.000 0.751 35 E HN 0.431 nan 8.360 nan 0.000 0.491 36 D N 0.533 120.963 120.400 0.050 0.000 2.340 36 D HA 0.107 4.747 4.640 -0.001 0.000 0.220 36 D C 1.671 178.006 176.300 0.059 0.000 1.039 36 D CA 0.074 54.120 54.000 0.076 0.000 0.866 36 D CB 0.028 40.915 40.800 0.145 0.000 0.913 36 D HN 0.301 nan 8.370 nan 0.000 0.523 37 I N 1.486 122.074 120.570 0.030 0.000 2.194 37 I HA -0.249 3.921 4.170 -0.001 0.000 0.246 37 I C -0.615 175.517 176.117 0.025 0.000 1.093 37 I CA 1.256 62.567 61.300 0.019 0.000 1.355 37 I CB -1.209 36.796 38.000 0.008 0.000 1.046 37 I HN 0.028 nan 8.210 nan 0.000 0.413 38 P HA -0.197 nan 4.420 nan 0.000 0.216 38 P C 1.432 178.751 177.300 0.032 0.000 1.157 38 P CA 1.661 64.776 63.100 0.025 0.000 0.880 38 P CB -0.144 31.569 31.700 0.021 0.000 0.791 39 R N -0.851 119.678 120.500 0.047 0.000 2.115 39 R HA -0.004 4.336 4.340 -0.001 0.000 0.230 39 R C 2.317 178.661 176.300 0.073 0.000 1.111 39 R CA 0.977 57.112 56.100 0.058 0.000 0.976 39 R CB -0.936 29.411 30.300 0.078 0.000 0.870 39 R HN 0.286 nan 8.270 nan 0.000 0.445 40 L N 1.093 122.360 121.223 0.073 0.000 2.201 40 L HA -0.033 4.307 4.340 -0.001 0.000 0.212 40 L C 0.738 177.631 176.870 0.037 0.000 1.105 40 L CA 0.274 55.151 54.840 0.061 0.000 0.775 40 L CB -0.283 41.792 42.059 0.027 0.000 0.913 40 L HN -0.085 nan 8.230 nan 0.000 0.440 41 V N 1.373 121.303 119.914 0.028 0.000 2.584 41 V HA 0.076 4.196 4.120 -0.001 0.000 0.303 41 V C 1.410 177.517 176.094 0.021 0.000 1.035 41 V CA 1.285 63.597 62.300 0.019 0.000 1.172 41 V CB 0.076 31.909 31.823 0.016 0.000 0.896 41 V HN 0.667 nan 8.190 nan 0.000 0.486 42 G N 4.034 112.843 108.800 0.016 0.000 2.199 42 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.254 42 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.254 42 G C 0.145 175.057 174.900 0.020 0.000 0.982 42 G CA 0.202 45.311 45.100 0.016 0.000 0.632 42 G HN 0.538 nan 8.290 nan 0.000 0.529 43 M N 0.617 120.232 119.600 0.026 0.000 2.274 43 M HA 0.390 4.870 4.480 -0.001 0.000 0.344 43 M C 0.566 176.879 176.300 0.022 0.000 1.161 43 M CA -0.099 55.221 55.300 0.033 0.000 1.126 43 M CB 1.159 33.794 32.600 0.057 0.000 1.522 43 M HN 0.195 nan 8.290 nan 0.000 0.461 44 Q N 1.052 120.865 119.800 0.022 0.000 2.235 44 Q HA 0.438 4.778 4.340 -0.001 0.000 0.250 44 Q C -0.963 175.044 176.000 0.011 0.000 0.909 44 Q CA -0.548 55.263 55.803 0.013 0.000 0.910 44 Q CB 2.320 31.066 28.738 0.012 0.000 1.223 44 Q HN 0.463 nan 8.270 nan 0.000 0.432 45 V N 3.053 122.969 119.914 0.003 0.000 2.546 45 V HA 0.010 4.130 4.120 -0.001 0.000 0.284 45 V C 0.567 176.661 176.094 0.000 0.000 1.050 45 V CA -0.079 62.218 62.300 -0.004 0.000 0.981 45 V CB 1.097 32.914 31.823 -0.010 0.000 0.990 45 V HN 0.875 nan 8.190 nan 0.000 0.474 46 N N 4.864 123.565 118.700 0.000 0.000 2.270 46 N HA 0.097 4.837 4.740 -0.001 0.000 0.198 46 N C 0.113 175.623 175.510 -0.000 0.000 1.117 46 N CA -0.311 52.741 53.050 0.003 0.000 0.845 46 N CB 0.199 38.690 38.487 0.007 0.000 0.980 46 N HN 0.754 nan 8.380 nan 0.000 0.486 47 R N -2.157 118.341 120.500 -0.004 0.000 2.692 47 R HA 0.722 5.062 4.340 -0.001 0.000 0.269 47 R C -1.479 174.817 176.300 -0.007 0.000 1.030 47 R CA -0.959 55.138 56.100 -0.005 0.000 0.882 47 R CB 0.583 30.879 30.300 -0.006 0.000 1.250 47 R HN -0.082 nan 8.270 nan 0.000 0.465 48 A N 1.397 124.213 122.820 -0.006 0.000 2.477 48 A HA 0.441 4.760 4.320 -0.001 0.000 0.246 48 A C -0.203 177.375 177.584 -0.010 0.000 1.078 48 A CA -0.384 51.649 52.037 -0.007 0.000 0.770 48 A CB 0.576 19.573 19.000 -0.006 0.000 1.011 48 A HN 0.390 nan 8.150 nan 0.000 0.494 49 V N 5.797 125.704 119.914 -0.012 0.000 2.326 49 V HA 0.279 4.399 4.120 -0.001 0.000 0.281 49 V C -2.325 173.761 176.094 -0.013 0.000 1.015 49 V CA -1.476 60.815 62.300 -0.015 0.000 0.823 49 V CB 1.319 33.130 31.823 -0.020 0.000 1.009 49 V HN 0.774 nan 8.190 nan 0.000 0.436 50 P HA 0.083 nan 4.420 nan 0.000 0.269 50 P C -0.164 177.129 177.300 -0.011 0.000 1.215 50 P CA -0.384 62.710 63.100 -0.010 0.000 0.780 50 P CB 0.516 32.210 31.700 -0.009 0.000 0.898 51 L N 2.355 123.573 121.223 -0.009 0.000 2.559 51 L HA 0.207 4.546 4.340 -0.001 0.000 0.282 51 L C 1.389 178.253 176.870 -0.010 0.000 1.232 51 L CA 2.020 56.854 54.840 -0.009 0.000 0.885 51 L CB -1.076 40.979 42.059 -0.007 0.000 1.131 51 L HN 0.768 nan 8.230 nan 0.000 0.498 52 G N 1.958 110.752 108.800 -0.011 0.000 2.205 52 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.261 52 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.261 52 G C 0.502 175.394 174.900 -0.014 0.000 0.980 52 G CA 0.370 45.463 45.100 -0.011 0.000 0.632 52 G HN 0.912 nan 8.290 nan 0.000 0.533 53 T N 2.046 116.591 114.554 -0.016 0.000 2.913 53 T HA 0.495 4.844 4.350 -0.001 0.000 0.297 53 T C 0.623 175.309 174.700 -0.024 0.000 1.029 53 T CA 0.627 62.716 62.100 -0.018 0.000 1.104 53 T CB 1.319 70.176 68.868 -0.019 0.000 0.964 53 T HN 0.216 nan 8.240 nan 0.000 0.532 54 T N 3.942 118.481 114.554 -0.026 0.000 2.851 54 T HA 0.268 4.617 4.350 -0.001 0.000 0.298 54 T C 0.445 175.118 174.700 -0.046 0.000 0.977 54 T CA -0.483 61.597 62.100 -0.033 0.000 1.126 54 T CB 0.119 68.970 68.868 -0.028 0.000 0.916 54 T HN 0.319 nan 8.240 nan 0.000 0.529 55 L N 4.816 126.002 121.223 -0.062 0.000 2.369 55 L HA 0.267 4.606 4.340 -0.001 0.000 0.279 55 L C 0.472 177.272 176.870 -0.116 0.000 1.108 55 L CA -0.341 54.445 54.840 -0.089 0.000 0.852 55 L CB 0.350 42.342 42.059 -0.112 0.000 1.169 55 L HN 0.418 nan 8.230 nan 0.000 0.452 56 M N 4.726 124.264 119.600 -0.103 0.000 2.444 56 M HA 0.310 4.790 4.480 -0.001 0.000 0.319 56 M C -1.469 174.744 176.300 -0.146 0.000 1.183 56 M CA -2.274 52.967 55.300 -0.099 0.000 1.032 56 M CB 0.948 33.518 32.600 -0.050 0.000 1.569 56 M HN 0.127 nan 8.290 nan 0.000 0.468 57 P HA -0.183 nan 4.420 nan 0.000 0.216 57 P C 0.615 177.933 177.300 0.029 0.000 1.150 57 P CA 1.437 64.497 63.100 -0.068 0.000 0.843 57 P CB -0.008 31.784 31.700 0.155 0.000 0.787 58 D N -1.504 118.907 120.400 0.019 0.000 2.371 58 D HA -0.105 4.535 4.640 -0.001 0.000 0.221 58 D C 1.491 177.796 176.300 0.008 0.000 0.986 58 D CA 0.826 54.843 54.000 0.027 0.000 0.899 58 D CB -0.937 39.875 40.800 0.020 0.000 0.902 58 D HN 0.247 nan 8.370 nan 0.000 0.530 59 M N 0.085 119.672 119.600 -0.022 0.000 2.541 59 M HA 0.087 4.567 4.480 -0.001 0.000 0.252 59 M C 0.025 176.313 176.300 -0.020 0.000 1.125 59 M CA 0.266 55.550 55.300 -0.026 0.000 1.091 59 M CB 0.966 33.538 32.600 -0.047 0.000 1.420 59 M HN -0.198 nan 8.290 nan 0.000 0.486 60 V N 1.765 121.672 119.914 -0.013 0.000 2.384 60 V HA 0.216 4.336 4.120 -0.001 0.000 0.287 60 V C -0.079 176.057 176.094 0.071 0.000 1.020 60 V CA -1.079 61.230 62.300 0.016 0.000 0.850 60 V CB 1.353 33.163 31.823 -0.022 0.000 0.987 60 V HN 0.179 nan 8.190 nan 0.000 0.436 61 K N 3.315 123.746 120.400 0.052 0.000 2.416 61 K HA 0.422 4.741 4.320 -0.001 0.000 0.283 61 K C 1.235 177.876 176.600 0.069 0.000 1.037 61 K CA 0.770 57.088 56.287 0.052 0.000 0.995 61 K CB 0.569 33.088 32.500 0.033 0.000 0.938 61 K HN 1.103 nan 8.250 nan 0.000 0.475 62 G N 2.439 111.279 108.800 0.067 0.000 2.176 62 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.253 62 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.253 62 G C -0.311 174.633 174.900 0.073 0.000 0.979 62 G CA -0.025 45.107 45.100 0.053 0.000 0.641 62 G HN 0.665 nan 8.290 nan 0.000 0.530 63 Y N 1.695 121.995 120.300 -0.000 0.000 2.402 63 Y HA 0.515 5.065 4.550 -0.000 0.000 0.333 63 Y C 0.268 176.168 175.900 -0.000 0.000 1.076 63 Y CA 0.048 58.148 58.100 -0.000 0.000 1.299 63 Y CB 0.763 39.223 38.460 -0.000 0.000 1.197 63 Y HN 0.830 nan 8.280 nan 0.000 0.517 64 A N 4.975 127.409 122.820 -0.644 0.000 2.459 64 A HA 0.891 5.210 4.320 -0.001 0.000 0.296 64 A C -1.492 175.653 177.584 -0.731 0.000 1.039 64 A CA -0.081 51.651 52.037 -0.507 0.000 0.698 64 A CB 0.840 19.706 19.000 -0.223 0.000 1.261 64 A HN 1.122 nan 8.150 nan 0.000 0.405 65 A N 0.000 122.485 122.820 -0.558 0.000 2.254 65 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 65 A CA 0.000 51.840 52.037 -0.329 0.000 0.836 65 A CB 0.000 18.890 19.000 -0.183 0.000 0.831 65 A HN 0.000 nan 8.150 nan 0.000 0.486