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 5msi_1_A DATA FIRST_RESID 0 DATA SEQUENCE MAQASVVANQ LIPINTCLTL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.301 176.300 0.001 0.000 1.140 0 M CA 0.000 55.301 55.300 0.001 0.000 0.988 0 M CB 0.000 32.600 32.600 0.000 0.000 1.302 1 A N 1.006 123.828 122.820 0.002 0.000 2.628 1 A HA 0.520 4.839 4.320 -0.001 0.000 0.267 1 A C 0.344 177.930 177.584 0.003 0.000 1.159 1 A CA 0.658 52.696 52.037 0.002 0.000 0.972 1 A CB 0.250 19.251 19.000 0.002 0.000 1.211 1 A HN 1.612 nan 8.150 nan 0.000 0.576 2 Q N 0.545 120.346 119.800 0.003 0.000 2.278 2 Q HA 0.746 5.085 4.340 -0.001 0.000 0.257 2 Q C -0.228 175.774 176.000 0.003 0.000 0.928 2 Q CA -0.329 55.476 55.803 0.004 0.000 0.932 2 Q CB 1.586 30.328 28.738 0.006 0.000 1.221 2 Q HN 0.261 nan 8.270 nan 0.000 0.434 3 A N 2.967 125.789 122.820 0.003 0.000 2.316 3 A HA 0.596 4.915 4.320 -0.001 0.000 0.284 3 A C -0.428 177.155 177.584 -0.001 0.000 1.115 3 A CA -0.461 51.576 52.037 0.000 0.000 0.812 3 A CB 1.048 20.048 19.000 0.000 0.000 1.064 3 A HN 0.792 nan 8.150 nan 0.000 0.489 4 S N -0.350 115.346 115.700 -0.006 0.000 2.638 4 S HA 0.547 5.017 4.470 -0.001 0.000 0.302 4 S C -0.312 174.277 174.600 -0.018 0.000 1.096 4 S CA -0.616 57.576 58.200 -0.013 0.000 0.953 4 S CB 1.656 64.845 63.200 -0.017 0.000 1.107 4 S HN 0.604 nan 8.310 nan 0.000 0.503 5 V N 2.209 122.106 119.914 -0.029 0.000 2.572 5 V HA 0.322 4.442 4.120 -0.001 0.000 0.291 5 V C -0.235 175.838 176.094 -0.035 0.000 1.039 5 V CA -0.076 62.204 62.300 -0.034 0.000 1.055 5 V CB 0.772 32.564 31.823 -0.052 0.000 0.969 5 V HN 0.605 nan 8.190 nan 0.000 0.482 6 V N 3.602 123.501 119.914 -0.027 0.000 2.735 6 V HA 0.671 4.791 4.120 -0.001 0.000 0.310 6 V C 0.340 176.420 176.094 -0.022 0.000 1.061 6 V CA -0.856 61.429 62.300 -0.024 0.000 0.913 6 V CB 2.070 33.882 31.823 -0.017 0.000 1.005 6 V HN 1.004 nan 8.190 nan 0.000 0.428 7 A N 2.603 125.409 122.820 -0.022 0.000 2.491 7 A HA 0.194 4.513 4.320 -0.001 0.000 0.261 7 A C 1.023 178.599 177.584 -0.014 0.000 1.101 7 A CA 0.126 52.151 52.037 -0.019 0.000 0.772 7 A CB -0.365 18.623 19.000 -0.019 0.000 1.043 7 A HN 0.955 nan 8.150 nan 0.000 0.501 8 N N 1.453 120.146 118.700 -0.012 0.000 2.467 8 N HA -0.043 4.697 4.740 -0.001 0.000 0.184 8 N C 0.243 175.748 175.510 -0.008 0.000 1.106 8 N CA 0.787 53.831 53.050 -0.009 0.000 0.892 8 N CB 0.112 38.594 38.487 -0.008 0.000 0.969 8 N HN 0.916 nan 8.380 nan 0.000 0.454 9 Q N -0.447 119.348 119.800 -0.009 0.000 2.630 9 Q HA 0.230 4.570 4.340 -0.001 0.000 0.295 9 Q C -1.292 174.703 176.000 -0.009 0.000 0.944 9 Q CA -0.934 54.864 55.803 -0.008 0.000 0.766 9 Q CB 0.746 29.480 28.738 -0.007 0.000 1.471 9 Q HN -0.163 nan 8.270 nan 0.000 0.416 10 L N 1.999 123.217 121.223 -0.008 0.000 2.513 10 L HA 0.317 4.656 4.340 -0.001 0.000 0.272 10 L C -1.014 175.851 176.870 -0.008 0.000 1.187 10 L CA 0.491 55.326 54.840 -0.008 0.000 0.895 10 L CB -0.103 41.952 42.059 -0.007 0.000 1.147 10 L HN 0.706 nan 8.230 nan 0.000 0.483 11 I N 8.035 128.599 120.570 -0.010 0.000 2.328 11 I HA 0.301 4.470 4.170 -0.001 0.000 0.287 11 I C -2.051 174.060 176.117 -0.009 0.000 1.012 11 I CA -1.846 59.448 61.300 -0.010 0.000 1.195 11 I CB 1.446 39.438 38.000 -0.014 0.000 1.350 11 I HN 0.543 nan 8.210 nan 0.000 0.464 12 P HA 0.173 nan 4.420 nan 0.000 0.274 12 P C 0.013 177.310 177.300 -0.005 0.000 1.237 12 P CA -0.431 62.666 63.100 -0.005 0.000 0.793 12 P CB 0.912 32.609 31.700 -0.004 0.000 0.977 13 I N 2.021 122.589 120.570 -0.004 0.000 2.872 13 I HA -0.115 4.055 4.170 -0.001 0.000 0.291 13 I C 0.325 176.441 176.117 -0.002 0.000 1.216 13 I CA 0.427 61.725 61.300 -0.003 0.000 1.424 13 I CB -0.091 37.908 38.000 -0.003 0.000 1.351 13 I HN 0.452 nan 8.210 nan 0.000 0.592 14 N N 3.272 121.971 118.700 -0.001 0.000 2.721 14 N HA -0.166 4.574 4.740 -0.001 0.000 0.249 14 N C -0.836 174.675 175.510 0.001 0.000 1.072 14 N CA 1.147 54.197 53.050 0.001 0.000 0.710 14 N CB -1.449 37.039 38.487 0.002 0.000 0.993 14 N HN 0.598 nan 8.380 nan 0.000 0.547 15 T N 0.019 114.573 114.554 -0.000 0.000 2.829 15 T HA 0.376 4.726 4.350 -0.001 0.000 0.280 15 T C 0.458 175.158 174.700 0.000 0.000 0.999 15 T CA -0.392 61.708 62.100 -0.000 0.000 0.983 15 T CB 1.748 70.614 68.868 -0.002 0.000 0.968 15 T HN 0.180 nan 8.240 nan 0.000 0.446 16 C N 3.763 123.064 119.300 0.002 0.000 2.648 16 C HA 0.265 4.724 4.460 -0.001 0.000 0.419 16 C C 0.846 175.837 174.990 0.001 0.000 1.352 16 C CA -0.788 58.232 59.018 0.003 0.000 1.816 16 C CB -1.198 26.545 27.740 0.005 0.000 2.598 16 C HN 0.701 nan 8.230 nan 0.000 0.598 17 L N 4.489 125.712 121.223 0.001 0.000 2.367 17 L HA 0.355 4.695 4.340 -0.001 0.000 0.275 17 L C 0.940 177.811 176.870 0.001 0.000 1.129 17 L CA 0.448 55.287 54.840 -0.002 0.000 0.839 17 L CB 0.581 42.637 42.059 -0.004 0.000 1.133 17 L HN 0.850 nan 8.230 nan 0.000 0.453 18 T N -0.594 113.959 114.554 -0.001 0.000 2.930 18 T HA 0.426 4.776 4.350 -0.001 0.000 0.290 18 T C 1.028 175.727 174.700 -0.001 0.000 1.052 18 T CA -0.947 61.153 62.100 0.000 0.000 1.017 18 T CB 1.339 70.207 68.868 -0.000 0.000 1.137 18 T HN 0.418 nan 8.240 nan 0.000 0.511 19 L N 1.350 122.573 121.223 0.000 0.000 2.191 19 L HA -0.048 4.291 4.340 -0.001 0.000 0.212 19 L C 2.785 179.654 176.870 -0.002 0.000 1.103 19 L CA 1.147 55.986 54.840 -0.000 0.000 0.769 19 L CB -0.540 41.520 42.059 0.001 0.000 0.908 19 L HN 0.786 nan 8.230 nan 0.000 0.438 20 V N -4.159 115.753 119.914 -0.002 0.000 2.970 20 V HA -0.147 3.973 4.120 -0.001 0.000 0.260 20 V C 1.981 178.072 176.094 -0.005 0.000 1.100 20 V CA 1.037 63.336 62.300 -0.003 0.000 1.122 20 V CB -0.456 31.365 31.823 -0.002 0.000 0.721 20 V HN 0.391 nan 8.190 nan 0.000 0.483 21 M N -0.074 119.522 119.600 -0.006 0.000 2.595 21 M HA 0.341 4.821 4.480 -0.001 0.000 0.248 21 M C 0.418 176.711 176.300 -0.011 0.000 1.119 21 M CA 1.036 56.331 55.300 -0.009 0.000 1.079 21 M CB 0.040 32.635 32.600 -0.009 0.000 1.472 21 M HN 0.340 nan 8.290 nan 0.000 0.501 22 M N 0.821 120.414 119.600 -0.011 0.000 2.142 22 M HA 0.367 4.846 4.480 -0.001 0.000 0.299 22 M C -0.286 176.008 176.300 -0.010 0.000 0.960 22 M CA -0.480 54.812 55.300 -0.014 0.000 0.920 22 M CB 2.137 34.728 32.600 -0.015 0.000 1.541 22 M HN 0.101 nan 8.290 nan 0.000 0.429 23 R N 0.892 121.385 120.500 -0.011 0.000 2.893 23 R HA 0.847 5.187 4.340 -0.001 0.000 0.245 23 R C -0.669 175.625 176.300 -0.010 0.000 1.192 23 R CA -0.845 55.249 56.100 -0.009 0.000 1.077 23 R CB 1.603 31.899 30.300 -0.008 0.000 1.253 23 R HN 0.519 nan 8.270 nan 0.000 0.505 24 S N -0.767 114.929 115.700 -0.007 0.000 2.521 24 S HA 0.388 4.857 4.470 -0.001 0.000 0.295 24 S C -1.268 173.329 174.600 -0.006 0.000 1.098 24 S CA -0.606 57.590 58.200 -0.007 0.000 0.999 24 S CB 1.323 64.520 63.200 -0.004 0.000 1.034 24 S HN 0.669 nan 8.310 nan 0.000 0.483 25 E N 2.569 122.765 120.200 -0.007 0.000 2.372 25 E HA 0.436 4.785 4.350 -0.001 0.000 0.279 25 E C -1.696 174.900 176.600 -0.005 0.000 0.946 25 E CA -0.788 55.608 56.400 -0.006 0.000 0.769 25 E CB 1.972 31.667 29.700 -0.007 0.000 1.230 25 E HN 0.494 nan 8.360 nan 0.000 0.442 26 V N 4.120 124.032 119.914 -0.004 0.000 2.372 26 V HA 0.249 4.369 4.120 -0.001 0.000 0.261 26 V C 0.142 176.234 176.094 -0.004 0.000 1.055 26 V CA -0.150 62.149 62.300 -0.003 0.000 0.930 26 V CB 0.204 32.026 31.823 -0.001 0.000 1.031 26 V HN 0.434 nan 8.190 nan 0.000 0.479 27 V N 2.489 122.400 119.914 -0.005 0.000 3.126 27 V HA 0.846 4.966 4.120 -0.001 0.000 0.314 27 V C -0.264 175.828 176.094 -0.005 0.000 1.138 27 V CA -0.573 61.723 62.300 -0.005 0.000 1.034 27 V CB 2.448 34.266 31.823 -0.008 0.000 1.075 27 V HN 0.569 nan 8.190 nan 0.000 0.442 28 T N 2.569 117.121 114.554 -0.004 0.000 2.921 28 T HA 0.656 5.005 4.350 -0.001 0.000 0.297 28 T C -2.394 172.304 174.700 -0.004 0.000 1.013 28 T CA -0.476 61.622 62.100 -0.003 0.000 0.990 28 T CB 1.550 70.417 68.868 -0.002 0.000 1.023 28 T HN 1.037 nan 8.240 nan 0.000 0.447 29 P HA 0.361 nan 4.420 nan 0.000 0.272 29 P C -0.570 176.727 177.300 -0.005 0.000 1.240 29 P CA -0.461 62.637 63.100 -0.003 0.000 0.791 29 P CB 0.532 32.230 31.700 -0.002 0.000 0.978 30 V N 0.576 120.489 119.914 -0.002 0.000 2.614 30 V HA 0.442 4.562 4.120 -0.001 0.000 0.291 30 V C 1.189 177.280 176.094 -0.005 0.000 1.049 30 V CA 0.775 63.074 62.300 -0.002 0.000 1.038 30 V CB 0.665 32.490 31.823 0.004 0.000 0.980 30 V HN 1.003 nan 8.190 nan 0.000 0.481 31 G N 3.560 112.353 108.800 -0.012 0.000 3.135 31 G HA2 0.562 4.522 3.960 -0.001 0.000 0.159 31 G HA3 0.562 4.522 3.960 -0.001 0.000 0.159 31 G C -0.249 174.633 174.900 -0.029 0.000 1.244 31 G CA -1.075 44.009 45.100 -0.026 0.000 0.965 31 G HN 0.569 nan 8.290 nan 0.000 0.599 32 I N 3.292 123.819 120.570 -0.072 0.000 2.668 32 I HA 0.105 4.275 4.170 -0.001 0.000 0.285 32 I C -1.652 174.451 176.117 -0.024 0.000 1.168 32 I CA -1.058 60.194 61.300 -0.080 0.000 1.424 32 I CB 1.001 38.861 38.000 -0.235 0.000 1.377 32 I HN 0.175 nan 8.210 nan 0.000 0.560 33 P HA -0.038 nan 4.420 nan 0.000 0.265 33 P C 0.290 177.600 177.300 0.017 0.000 1.193 33 P CA -0.045 63.070 63.100 0.024 0.000 0.765 33 P CB 0.883 32.608 31.700 0.042 0.000 0.823 34 A N 4.045 126.870 122.820 0.008 0.000 2.024 34 A HA -0.221 4.098 4.320 -0.001 0.000 0.220 34 A C 1.920 179.512 177.584 0.014 0.000 1.164 34 A CA 1.764 53.805 52.037 0.006 0.000 0.643 34 A CB -1.125 17.876 19.000 0.003 0.000 0.806 34 A HN 0.712 nan 8.150 nan 0.000 0.451 35 E N -0.534 119.679 120.200 0.021 0.000 2.333 35 E HA -0.204 4.146 4.350 -0.001 0.000 0.198 35 E C 0.241 176.863 176.600 0.036 0.000 1.007 35 E CA 1.226 57.641 56.400 0.025 0.000 0.845 35 E CB -0.353 29.362 29.700 0.024 0.000 0.766 35 E HN 0.442 nan 8.360 nan 0.000 0.507 36 D N 0.695 121.125 120.400 0.051 0.000 2.340 36 D HA 0.120 4.760 4.640 -0.001 0.000 0.220 36 D C 1.675 178.008 176.300 0.056 0.000 1.039 36 D CA 0.040 54.086 54.000 0.077 0.000 0.866 36 D CB 0.009 40.897 40.800 0.147 0.000 0.913 36 D HN 0.296 nan 8.370 nan 0.000 0.523 37 I N 1.406 121.993 120.570 0.028 0.000 2.151 37 I HA -0.250 3.920 4.170 -0.001 0.000 0.243 37 I C -0.586 175.544 176.117 0.023 0.000 1.080 37 I CA 1.228 62.537 61.300 0.016 0.000 1.339 37 I CB -1.279 36.724 38.000 0.006 0.000 1.039 37 I HN 0.023 nan 8.210 nan 0.000 0.409 38 P HA -0.268 nan 4.420 nan 0.000 0.219 38 P C 1.590 178.910 177.300 0.033 0.000 1.161 38 P CA 1.808 64.922 63.100 0.025 0.000 0.909 38 P CB -0.113 31.601 31.700 0.023 0.000 0.793 39 R N -0.932 119.597 120.500 0.049 0.000 2.096 39 R HA -0.105 4.234 4.340 -0.001 0.000 0.235 39 R C 1.986 178.331 176.300 0.076 0.000 1.127 39 R CA 1.261 57.400 56.100 0.065 0.000 0.968 39 R CB -1.018 29.339 30.300 0.095 0.000 0.861 39 R HN 0.052 nan 8.270 nan 0.000 0.440 40 L N 0.485 121.752 121.223 0.072 0.000 2.291 40 L HA 0.060 4.399 4.340 -0.001 0.000 0.214 40 L C 0.101 176.990 176.870 0.031 0.000 1.120 40 L CA 0.803 55.676 54.840 0.055 0.000 0.799 40 L CB -0.069 42.001 42.059 0.018 0.000 0.925 40 L HN -0.050 nan 8.230 nan 0.000 0.446 41 V N 0.312 120.241 119.914 0.025 0.000 2.617 41 V HA 0.008 4.128 4.120 -0.001 0.000 0.304 41 V C 1.368 177.473 176.094 0.019 0.000 1.040 41 V CA 0.826 63.136 62.300 0.016 0.000 1.149 41 V CB 0.418 32.249 31.823 0.014 0.000 0.914 41 V HN 0.638 nan 8.190 nan 0.000 0.487 42 S N 1.771 117.479 115.700 0.014 0.000 2.929 42 S HA -0.209 4.260 4.470 -0.001 0.000 0.271 42 S C 0.311 174.922 174.600 0.018 0.000 1.295 42 S CA 1.273 59.481 58.200 0.014 0.000 1.277 42 S CB -1.263 61.945 63.200 0.014 0.000 1.557 42 S HN 0.715 nan 8.310 nan 0.000 0.666 43 M N 1.244 120.858 119.600 0.025 0.000 2.228 43 M HA 0.282 4.761 4.480 -0.001 0.000 0.326 43 M C 0.612 176.923 176.300 0.018 0.000 1.122 43 M CA 0.458 55.777 55.300 0.031 0.000 1.161 43 M CB 0.404 33.035 32.600 0.052 0.000 1.437 43 M HN 0.199 nan 8.290 nan 0.000 0.465 44 Q N 0.994 120.805 119.800 0.018 0.000 2.266 44 Q HA 0.587 4.926 4.340 -0.001 0.000 0.261 44 Q C -0.816 175.187 176.000 0.005 0.000 0.985 44 Q CA -1.000 54.809 55.803 0.009 0.000 0.873 44 Q CB 2.253 30.997 28.738 0.009 0.000 1.306 44 Q HN 0.624 nan 8.270 nan 0.000 0.447 45 V N -0.751 119.161 119.914 -0.003 0.000 2.743 45 V HA 0.255 4.374 4.120 -0.001 0.000 0.301 45 V C 0.551 176.643 176.094 -0.003 0.000 1.057 45 V CA -0.450 61.845 62.300 -0.008 0.000 1.006 45 V CB 1.194 33.007 31.823 -0.017 0.000 1.024 45 V HN 1.003 nan 8.190 nan 0.000 0.473 46 N N 2.317 121.016 118.700 -0.003 0.000 2.280 46 N HA 0.128 4.867 4.740 -0.001 0.000 0.192 46 N C 0.379 175.888 175.510 -0.002 0.000 1.109 46 N CA -0.564 52.486 53.050 0.001 0.000 0.855 46 N CB 0.443 38.933 38.487 0.005 0.000 0.974 46 N HN 0.890 nan 8.380 nan 0.000 0.482 47 R N -0.862 119.634 120.500 -0.006 0.000 2.734 47 R HA 0.627 4.967 4.340 -0.001 0.000 0.271 47 R C -1.559 174.736 176.300 -0.008 0.000 1.021 47 R CA -0.899 55.197 56.100 -0.006 0.000 0.893 47 R CB 0.996 31.292 30.300 -0.007 0.000 1.244 47 R HN -0.093 nan 8.270 nan 0.000 0.464 48 A N 1.359 124.175 122.820 -0.007 0.000 2.477 48 A HA 0.423 4.743 4.320 -0.001 0.000 0.246 48 A C -0.159 177.418 177.584 -0.011 0.000 1.078 48 A CA -0.435 51.597 52.037 -0.008 0.000 0.770 48 A CB 0.541 19.537 19.000 -0.007 0.000 1.011 48 A HN 0.394 nan 8.150 nan 0.000 0.494 49 V N 6.078 125.985 119.914 -0.013 0.000 2.293 49 V HA 0.257 4.377 4.120 -0.001 0.000 0.275 49 V C -2.266 173.820 176.094 -0.014 0.000 1.021 49 V CA -1.494 60.796 62.300 -0.016 0.000 0.815 49 V CB 1.058 32.868 31.823 -0.022 0.000 1.025 49 V HN 0.769 nan 8.190 nan 0.000 0.448 50 P HA 0.029 nan 4.420 nan 0.000 0.268 50 P C -0.137 177.156 177.300 -0.011 0.000 1.208 50 P CA -0.388 62.705 63.100 -0.010 0.000 0.777 50 P CB 0.474 32.169 31.700 -0.009 0.000 0.875 51 L N 2.241 123.459 121.223 -0.009 0.000 2.578 51 L HA 0.213 4.553 4.340 -0.001 0.000 0.279 51 L C 1.375 178.239 176.870 -0.010 0.000 1.227 51 L CA 1.970 56.804 54.840 -0.009 0.000 0.900 51 L CB -1.240 40.815 42.059 -0.007 0.000 1.144 51 L HN 0.773 nan 8.230 nan 0.000 0.496 52 G N 2.065 110.858 108.800 -0.011 0.000 2.176 52 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.253 52 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.253 52 G C 0.485 175.377 174.900 -0.013 0.000 0.979 52 G CA 0.322 45.416 45.100 -0.011 0.000 0.641 52 G HN 0.889 nan 8.290 nan 0.000 0.530 53 T N 2.168 116.713 114.554 -0.015 0.000 2.884 53 T HA 0.489 4.838 4.350 -0.001 0.000 0.298 53 T C 0.667 175.353 174.700 -0.023 0.000 0.998 53 T CA 0.583 62.672 62.100 -0.018 0.000 1.124 53 T CB 1.270 70.127 68.868 -0.018 0.000 0.931 53 T HN 0.233 nan 8.240 nan 0.000 0.531 54 T N 4.315 118.855 114.554 -0.024 0.000 2.834 54 T HA 0.200 4.549 4.350 -0.001 0.000 0.298 54 T C 0.343 175.017 174.700 -0.042 0.000 0.966 54 T CA -0.572 61.511 62.100 -0.030 0.000 1.141 54 T CB 0.058 68.911 68.868 -0.025 0.000 0.905 54 T HN 0.217 nan 8.240 nan 0.000 0.535 55 L N 4.973 126.162 121.223 -0.057 0.000 2.418 55 L HA 0.243 4.583 4.340 -0.001 0.000 0.274 55 L C 0.409 177.218 176.870 -0.102 0.000 1.135 55 L CA 0.536 55.327 54.840 -0.082 0.000 0.870 55 L CB 0.239 42.234 42.059 -0.106 0.000 1.154 55 L HN 0.484 nan 8.230 nan 0.000 0.462 56 M N 5.376 124.919 119.600 -0.095 0.000 2.478 56 M HA 0.360 4.840 4.480 -0.001 0.000 0.327 56 M C -1.427 174.796 176.300 -0.129 0.000 1.187 56 M CA -2.431 52.816 55.300 -0.088 0.000 1.022 56 M CB 1.079 33.653 32.600 -0.044 0.000 1.629 56 M HN 0.195 nan 8.290 nan 0.000 0.461 57 P HA -0.184 nan 4.420 nan 0.000 0.216 57 P C 0.669 177.979 177.300 0.016 0.000 1.150 57 P CA 1.462 64.520 63.100 -0.071 0.000 0.843 57 P CB -0.017 31.775 31.700 0.154 0.000 0.787 58 D N -1.378 119.031 120.400 0.015 0.000 2.371 58 D HA -0.110 4.530 4.640 -0.001 0.000 0.221 58 D C 1.465 177.767 176.300 0.003 0.000 0.986 58 D CA 0.830 54.845 54.000 0.023 0.000 0.899 58 D CB -0.834 39.977 40.800 0.018 0.000 0.902 58 D HN 0.251 nan 8.370 nan 0.000 0.530 59 M N 0.150 119.734 119.600 -0.027 0.000 2.541 59 M HA 0.096 4.575 4.480 -0.001 0.000 0.252 59 M C 0.014 176.297 176.300 -0.028 0.000 1.125 59 M CA 0.228 55.509 55.300 -0.031 0.000 1.091 59 M CB 1.042 33.612 32.600 -0.049 0.000 1.420 59 M HN -0.204 nan 8.290 nan 0.000 0.486 60 V N 1.465 121.364 119.914 -0.026 0.000 2.448 60 V HA 0.231 4.351 4.120 -0.001 0.000 0.295 60 V C -0.118 176.009 176.094 0.055 0.000 1.025 60 V CA -1.128 61.169 62.300 -0.005 0.000 0.859 60 V CB 1.569 33.356 31.823 -0.061 0.000 0.988 60 V HN 0.159 nan 8.190 nan 0.000 0.431 61 K N 3.239 123.666 120.400 0.044 0.000 2.412 61 K HA 0.437 4.757 4.320 -0.001 0.000 0.284 61 K C 1.175 177.817 176.600 0.070 0.000 1.046 61 K CA 0.786 57.102 56.287 0.049 0.000 0.999 61 K CB 0.590 33.109 32.500 0.031 0.000 0.941 61 K HN 1.125 nan 8.250 nan 0.000 0.474 62 G N 2.483 111.327 108.800 0.073 0.000 2.176 62 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.253 62 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.253 62 G C -0.394 174.562 174.900 0.092 0.000 0.979 62 G CA -0.102 45.036 45.100 0.063 0.000 0.641 62 G HN 0.651 nan 8.290 nan 0.000 0.530 63 Y N 1.505 121.805 120.300 -0.000 0.000 2.319 63 Y HA 0.573 5.123 4.550 -0.000 0.000 0.328 63 Y C 0.213 176.113 175.900 -0.000 0.000 1.133 63 Y CA 0.026 58.126 58.100 -0.000 0.000 1.265 63 Y CB 1.085 39.545 38.460 -0.000 0.000 1.218 63 Y HN 0.860 nan 8.280 nan 0.000 0.508 64 A N 4.603 127.042 122.820 -0.635 0.000 2.517 64 A HA 0.839 5.159 4.320 -0.001 0.000 0.297 64 A C -1.515 175.642 177.584 -0.711 0.000 1.050 64 A CA -0.195 51.554 52.037 -0.480 0.000 0.694 64 A CB 0.688 19.562 19.000 -0.209 0.000 1.277 64 A HN 1.097 nan 8.150 nan 0.000 0.400 65 A N 0.000 122.507 122.820 -0.521 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 18.922 19.000 -0.129 0.000 0.831 65 A HN 0.000 nan 8.150 nan 0.000 0.486