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 2hx9_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKXXEQYMF FCSPHQGAGM KGTLTLK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 E N -0.108 120.095 120.200 0.005 0.000 2.248 2 E HA 0.514 4.865 4.350 0.002 0.000 0.267 2 E C -0.997 175.617 176.600 0.022 0.000 0.877 2 E CA -0.507 55.887 56.400 -0.010 0.000 0.759 2 E CB 1.918 31.616 29.700 -0.004 0.000 1.182 2 E HN 0.649 nan 8.360 nan 0.000 0.418 3 c N 1.407 119.967 118.600 -0.066 0.000 2.994 3 c HA 0.300 4.871 4.570 0.002 0.000 0.250 3 c C 0.195 173.913 174.090 -0.620 0.000 1.814 3 c CA -0.403 55.880 56.329 -0.077 0.000 1.730 3 c CB -0.935 41.536 42.510 -0.065 0.000 3.258 3 c HN 0.652 nan 8.230 nan 0.000 0.472 4 S N -0.711 114.605 115.700 -0.640 0.000 2.607 4 S HA 0.834 5.305 4.470 0.002 0.000 0.273 4 S C -1.472 172.776 174.600 -0.587 0.000 1.148 4 S CA -0.595 57.037 58.200 -0.946 0.000 0.833 4 S CB 1.976 64.838 63.200 -0.563 0.000 1.130 4 S HN 0.207 nan 8.310 nan 0.000 0.470 5 V N 0.929 120.504 119.914 -0.565 0.000 2.888 5 V HA 0.570 4.691 4.120 0.002 0.000 0.309 5 V C -1.964 173.951 176.094 -0.298 0.000 1.114 5 V CA -0.618 61.519 62.300 -0.272 0.000 0.940 5 V CB 2.151 33.919 31.823 -0.091 0.000 1.021 5 V HN 1.056 nan 8.190 nan 0.000 0.426 6 D N 5.141 125.418 120.400 -0.205 0.000 2.168 6 D HA 0.573 5.214 4.640 0.002 0.000 0.246 6 D C -0.504 175.700 176.300 -0.160 0.000 1.050 6 D CA 0.270 54.163 54.000 -0.177 0.000 0.857 6 D CB 2.335 43.068 40.800 -0.113 0.000 1.169 6 D HN 0.598 nan 8.370 nan 0.000 0.453 7 I N 0.733 121.205 120.570 -0.164 0.000 2.769 7 I HA 0.237 4.408 4.170 0.002 0.000 0.298 7 I C -1.347 174.780 176.117 0.016 0.000 1.128 7 I CA -0.576 60.652 61.300 -0.120 0.000 1.031 7 I CB 1.877 39.692 38.000 -0.307 0.000 1.235 7 I HN 0.119 nan 8.210 nan 0.000 0.423 8 Q N 4.136 124.003 119.800 0.113 0.000 2.365 8 Q HA 0.628 4.969 4.340 0.002 0.000 0.269 8 Q C -0.700 175.449 176.000 0.248 0.000 1.061 8 Q CA -0.896 55.003 55.803 0.160 0.000 0.816 8 Q CB 2.398 31.201 28.738 0.107 0.000 1.325 8 Q HN 0.793 nan 8.270 nan 0.000 0.446 9 G N 1.680 110.551 108.800 0.119 0.000 2.478 9 G HA2 0.459 4.420 3.960 0.002 0.000 0.317 9 G HA3 0.459 4.420 3.960 0.002 0.000 0.317 9 G C -0.745 173.980 174.900 -0.292 0.000 1.259 9 G CA -0.446 44.480 45.100 -0.289 0.000 0.933 9 G HN 0.639 nan 8.290 nan 0.000 0.478 10 N N 0.455 119.027 118.700 -0.214 0.000 2.725 10 N HA 0.302 5.043 4.740 0.002 0.000 0.312 10 N C 0.149 175.699 175.510 0.066 0.000 1.295 10 N CA -0.934 52.094 53.050 -0.037 0.000 0.914 10 N CB 0.878 39.379 38.487 0.024 0.000 1.177 10 N HN 0.150 nan 8.380 nan 0.000 0.601 11 D N -1.153 119.333 120.400 0.143 0.000 2.312 11 D HA -0.044 4.597 4.640 0.002 0.000 0.211 11 D C 0.452 176.779 176.300 0.045 0.000 0.964 11 D CA 1.003 55.090 54.000 0.144 0.000 0.877 11 D CB -0.057 40.817 40.800 0.124 0.000 0.924 11 D HN 0.501 nan 8.370 nan 0.000 0.515 12 Q N -0.315 119.492 119.800 0.012 0.000 2.280 12 Q HA 0.261 4.601 4.340 0.002 0.000 0.202 12 Q C 0.532 176.486 176.000 -0.076 0.000 0.903 12 Q CA -0.185 55.602 55.803 -0.026 0.000 0.948 12 Q CB 0.017 28.747 28.738 -0.014 0.000 1.058 12 Q HN 0.118 nan 8.270 nan 0.000 0.493 13 M N 0.304 119.841 119.600 -0.105 0.000 2.353 13 M HA -0.315 4.166 4.480 0.002 0.000 0.202 13 M C -1.494 174.660 176.300 -0.243 0.000 0.434 13 M CA 0.645 55.817 55.300 -0.214 0.000 0.477 13 M CB -0.715 31.723 32.600 -0.269 0.000 1.592 13 M HN 0.243 nan 8.290 nan 0.000 0.895 14 Q N 0.141 119.794 119.800 -0.246 0.000 2.356 14 Q HA 0.610 4.951 4.340 0.002 0.000 0.270 14 Q C -0.963 174.929 176.000 -0.180 0.000 1.058 14 Q CA -0.763 54.942 55.803 -0.164 0.000 0.802 14 Q CB 1.651 30.361 28.738 -0.046 0.000 1.303 14 Q HN 0.275 nan 8.270 nan 0.000 0.444 15 F N 1.884 121.811 119.950 -0.038 0.000 2.380 15 F HA 0.124 4.654 4.527 0.005 0.000 0.325 15 F C 1.403 177.236 175.800 0.055 0.000 1.136 15 F CA -0.772 57.248 58.000 0.034 0.000 1.171 15 F CB 0.640 39.762 39.000 0.203 0.000 1.230 15 F HN 0.584 nan 8.300 nan 0.000 0.554 16 N N -0.450 118.423 118.700 0.289 0.000 2.313 16 N HA 0.035 4.776 4.740 0.002 0.000 0.207 16 N C -0.264 175.335 175.510 0.148 0.000 1.141 16 N CA 0.122 53.272 53.050 0.166 0.000 0.830 16 N CB 0.331 38.882 38.487 0.106 0.000 1.008 16 N HN 0.505 nan 8.380 nan 0.000 0.481 17 T N -0.055 114.624 114.554 0.209 0.000 2.889 17 T HA 0.319 4.670 4.350 0.002 0.000 0.315 17 T C -1.034 173.879 174.700 0.355 0.000 1.291 17 T CA -0.693 61.528 62.100 0.201 0.000 1.028 17 T CB 0.850 69.785 68.868 0.111 0.000 1.235 17 T HN 0.255 nan 8.240 nan 0.000 0.491 18 N N 1.487 120.368 118.700 0.302 0.000 2.197 18 N HA 0.490 5.231 4.740 0.002 0.000 0.228 18 N C -0.535 175.172 175.510 0.328 0.000 1.212 18 N CA -0.142 53.091 53.050 0.306 0.000 0.883 18 N CB 1.049 39.625 38.487 0.148 0.000 1.107 18 N HN 0.716 nan 8.380 nan 0.000 0.519 19 A N 0.475 123.518 122.820 0.372 0.000 2.485 19 A HA 0.598 4.919 4.320 0.002 0.000 0.285 19 A C -1.426 176.291 177.584 0.221 0.000 1.045 19 A CA -0.626 51.594 52.037 0.306 0.000 0.792 19 A CB 0.591 19.692 19.000 0.168 0.000 1.307 19 A HN 0.191 nan 8.150 nan 0.000 0.406 20 I N 2.462 123.165 120.570 0.222 0.000 2.404 20 I HA 0.548 4.719 4.170 0.002 0.000 0.293 20 I C 0.377 176.516 176.117 0.037 0.000 0.992 20 I CA -0.467 60.870 61.300 0.062 0.000 1.149 20 I CB 2.514 40.489 38.000 -0.041 0.000 1.315 20 I HN 0.727 nan 8.210 nan 0.000 0.446 21 T N 2.952 117.502 114.554 -0.007 0.000 2.829 21 T HA 0.675 5.026 4.350 0.002 0.000 0.280 21 T C -0.613 173.992 174.700 -0.159 0.000 0.999 21 T CA -0.740 61.332 62.100 -0.046 0.000 0.983 21 T CB 1.752 70.623 68.868 0.005 0.000 0.968 21 T HN 0.182 nan 8.240 nan 0.000 0.446 22 V N 3.309 123.075 119.914 -0.246 0.000 2.357 22 V HA 0.310 4.431 4.120 0.002 0.000 0.284 22 V C 0.171 176.196 176.094 -0.116 0.000 1.018 22 V CA -0.904 61.168 62.300 -0.381 0.000 0.841 22 V CB 1.265 32.744 31.823 -0.574 0.000 0.991 22 V HN 1.038 nan 8.190 nan 0.000 0.437 23 D N 4.898 125.287 120.400 -0.019 0.000 2.472 23 D HA 0.088 4.729 4.640 0.002 0.000 0.248 23 D C 1.205 177.506 176.300 0.002 0.000 1.174 23 D CA 0.701 54.706 54.000 0.008 0.000 0.883 23 D CB 1.598 42.419 40.800 0.034 0.000 1.149 23 D HN 0.679 nan 8.370 nan 0.000 0.488 24 K N 2.231 122.632 120.400 0.002 0.000 2.360 24 K HA -0.100 4.221 4.320 0.002 0.000 0.201 24 K C 1.974 178.581 176.600 0.011 0.000 1.046 24 K CA 1.410 57.701 56.287 0.007 0.000 0.940 24 K CB -0.386 32.123 32.500 0.015 0.000 0.748 24 K HN 0.457 nan 8.250 nan 0.000 0.465 25 S N -0.132 115.574 115.700 0.011 0.000 2.562 25 S HA 0.068 4.539 4.470 0.002 0.000 0.221 25 S C 0.684 175.289 174.600 0.007 0.000 0.975 25 S CA -0.101 58.105 58.200 0.009 0.000 0.918 25 S CB -0.724 62.480 63.200 0.006 0.000 0.772 25 S HN 0.682 nan 8.310 nan 0.000 0.531 26 c N 3.002 121.610 118.600 0.014 0.000 2.634 26 c HA 0.103 4.674 4.570 0.002 0.000 0.418 26 c C 1.983 176.071 174.090 -0.002 0.000 1.373 26 c CA -0.283 56.053 56.329 0.013 0.000 1.756 26 c CB -0.071 42.474 42.510 0.058 0.000 2.589 26 c HN 0.532 nan 8.230 nan 0.000 0.602 27 K N 1.805 122.195 120.400 -0.017 0.000 2.116 27 K HA -0.050 4.271 4.320 0.002 0.000 0.203 27 K C 0.894 177.472 176.600 -0.036 0.000 1.052 27 K CA 1.252 57.528 56.287 -0.019 0.000 0.952 27 K CB 0.152 32.638 32.500 -0.023 0.000 0.729 27 K HN 0.888 nan 8.250 nan 0.000 0.446 28 Q N -0.827 118.930 119.800 -0.071 0.000 2.495 28 Q HA 0.284 4.625 4.340 0.002 0.000 0.287 28 Q C -1.464 174.418 176.000 -0.196 0.000 1.078 28 Q CA -0.876 54.839 55.803 -0.146 0.000 0.793 28 Q CB 1.295 29.951 28.738 -0.138 0.000 1.459 28 Q HN 0.039 nan 8.270 nan 0.000 0.422 29 F N 0.236 119.800 119.950 -0.644 0.000 2.565 29 F HA 0.630 5.158 4.527 0.001 0.000 0.313 29 F C -1.267 174.132 175.800 -0.668 0.000 1.091 29 F CA -0.258 57.350 58.000 -0.655 0.000 0.915 29 F CB 2.642 41.167 39.000 -0.792 0.000 1.208 29 F HN 0.550 nan 8.300 nan 0.000 0.453 30 T N 4.718 118.630 114.554 -1.070 0.000 2.848 30 T HA 0.564 4.915 4.350 0.002 0.000 0.285 30 T C -1.272 172.955 174.700 -0.788 0.000 0.995 30 T CA -0.571 61.114 62.100 -0.691 0.000 0.970 30 T CB 1.611 70.186 68.868 -0.489 0.000 0.976 30 T HN 0.352 nan 8.240 nan 0.000 0.441 31 V N 4.529 124.107 119.914 -0.560 0.000 2.370 31 V HA 0.416 4.537 4.120 0.002 0.000 0.283 31 V C -0.274 175.547 176.094 -0.454 0.000 1.023 31 V CA -1.015 60.897 62.300 -0.647 0.000 0.857 31 V CB 1.327 32.450 31.823 -1.166 0.000 0.985 31 V HN 0.775 nan 8.190 nan 0.000 0.443 32 N N 4.702 123.178 118.700 -0.374 0.000 2.609 32 N HA 0.358 5.099 4.740 0.002 0.000 0.234 32 N C -0.766 174.638 175.510 -0.175 0.000 1.001 32 N CA -0.395 52.518 53.050 -0.228 0.000 0.926 32 N CB 1.994 40.367 38.487 -0.190 0.000 1.130 32 N HN 0.540 nan 8.380 nan 0.000 0.510 33 L N 2.171 123.330 121.223 -0.108 0.000 2.312 33 L HA 0.486 4.827 4.340 0.002 0.000 0.281 33 L C 0.321 177.235 176.870 0.073 0.000 1.070 33 L CA 0.066 54.907 54.840 0.001 0.000 0.805 33 L CB 0.859 42.980 42.059 0.103 0.000 1.174 33 L HN 0.533 nan 8.230 nan 0.000 0.434 34 S N 2.587 118.356 115.700 0.116 0.000 2.732 34 S HA 0.568 5.039 4.470 0.002 0.000 0.293 34 S C -0.967 173.783 174.600 0.249 0.000 1.159 34 S CA -0.654 57.641 58.200 0.157 0.000 0.847 34 S CB 1.407 64.667 63.200 0.099 0.000 1.169 34 S HN 0.793 nan 8.310 nan 0.000 0.501 35 H N 1.146 120.296 119.070 0.134 0.000 2.651 35 H HA 0.509 5.065 4.556 0.000 0.000 0.252 35 H C -3.239 172.158 175.328 0.114 0.000 1.365 35 H CA -1.844 54.306 56.048 0.170 0.000 1.539 35 H CB 0.609 30.480 29.762 0.181 0.000 1.621 35 H HN 0.356 nan 8.280 nan 0.000 0.526 36 P HA 0.312 nan 4.420 nan 0.000 0.270 36 P C 0.586 178.065 177.300 0.298 0.000 1.227 36 P CA 1.460 64.694 63.100 0.223 0.000 0.788 36 P CB 0.792 32.577 31.700 0.141 0.000 0.926 37 G N 1.048 109.945 108.800 0.162 0.000 2.428 37 G HA2 -0.167 3.794 3.960 0.002 0.000 0.202 37 G HA3 -0.167 3.794 3.960 0.002 0.000 0.202 37 G C -0.005 174.930 174.900 0.058 0.000 1.247 37 G CA -0.161 45.018 45.100 0.131 0.000 1.020 37 G HN 0.469 nan 8.290 nan 0.000 0.529 38 N N -0.613 118.110 118.700 0.038 0.000 2.129 38 N HA 0.170 4.911 4.740 0.002 0.000 0.222 38 N C 0.563 176.049 175.510 -0.039 0.000 1.303 38 N CA 0.031 53.076 53.050 -0.008 0.000 0.897 38 N CB 0.786 39.278 38.487 0.008 0.000 1.093 38 N HN 0.469 nan 8.380 nan 0.000 0.501 39 L N 3.628 124.832 121.223 -0.032 0.000 2.349 39 L HA 0.335 4.676 4.340 0.002 0.000 0.275 39 L C -1.940 174.859 176.870 -0.118 0.000 1.115 39 L CA -1.395 53.423 54.840 -0.037 0.000 0.820 39 L CB 0.726 42.802 42.059 0.028 0.000 1.135 39 L HN -0.154 nan 8.230 nan 0.000 0.445 40 P HA 0.063 nan 4.420 nan 0.000 0.276 40 P C 0.033 177.305 177.300 -0.046 0.000 1.261 40 P CA -0.619 62.437 63.100 -0.075 0.000 0.800 40 P CB 1.064 32.743 31.700 -0.034 0.000 1.066 41 K N 1.280 121.663 120.400 -0.029 0.000 2.113 41 K HA -0.208 4.113 4.320 0.002 0.000 0.208 41 K C 1.498 178.133 176.600 0.058 0.000 1.047 41 K CA 2.045 58.346 56.287 0.024 0.000 0.928 41 K CB -0.353 32.166 32.500 0.031 0.000 0.716 41 K HN 0.461 nan 8.250 nan 0.000 0.446 42 N N -0.314 118.411 118.700 0.041 0.000 2.461 42 N HA -0.064 4.677 4.740 0.002 0.000 0.188 42 N C 1.029 176.580 175.510 0.068 0.000 1.134 42 N CA 0.638 53.723 53.050 0.058 0.000 0.878 42 N CB 0.441 38.949 38.487 0.034 0.000 0.972 42 N HN 0.059 nan 8.380 nan 0.000 0.456 43 V N -0.651 119.297 119.914 0.057 0.000 2.911 43 V HA 0.301 4.422 4.120 0.002 0.000 0.237 43 V C 0.548 176.688 176.094 0.077 0.000 1.156 43 V CA 0.600 62.935 62.300 0.058 0.000 1.180 43 V CB -0.039 31.804 31.823 0.032 0.000 0.932 43 V HN 0.300 nan 8.190 nan 0.000 0.483 44 M N 1.274 120.911 119.600 0.061 0.000 3.053 44 M HA 0.586 5.067 4.480 0.002 0.000 0.293 44 M C -0.075 176.200 176.300 -0.042 0.000 1.470 44 M CA -0.287 55.032 55.300 0.032 0.000 0.582 44 M CB 0.456 33.065 32.600 0.015 0.000 1.435 44 M HN 0.164 nan 8.290 nan 0.000 0.451 45 G N 0.912 109.740 108.800 0.047 0.000 2.395 45 G HA2 0.536 4.497 3.960 0.002 0.000 0.283 45 G HA3 0.536 4.497 3.960 0.002 0.000 0.283 45 G C -1.001 173.899 174.900 -0.001 0.000 1.178 45 G CA -0.210 44.919 45.100 0.049 0.000 0.837 45 G HN 0.615 nan 8.290 nan 0.000 0.518 46 H N 0.547 119.792 119.070 0.291 0.000 2.690 46 H HA 0.403 4.959 4.556 0.001 0.000 0.368 46 H C -0.071 175.418 175.328 0.268 0.000 1.150 46 H CA -0.772 55.410 56.048 0.225 0.000 1.174 46 H CB 2.403 32.237 29.762 0.120 0.000 1.684 46 H HN 0.703 nan 8.280 nan 0.000 0.538 47 N N 0.345 119.299 118.700 0.423 0.000 2.966 47 N HA 0.289 5.030 4.740 0.002 0.000 0.314 47 N C -1.536 174.301 175.510 0.545 0.000 1.397 47 N CA -0.957 52.342 53.050 0.416 0.000 0.776 47 N CB 1.689 40.368 38.487 0.321 0.000 1.576 47 N HN 0.616 nan 8.380 nan 0.000 0.592 48 W N 0.254 121.711 121.300 0.262 0.000 2.715 48 W HA 0.693 5.354 4.660 0.001 0.000 0.331 48 W C -2.019 174.528 176.519 0.047 0.000 1.031 48 W CA -0.491 56.966 57.345 0.187 0.000 1.237 48 W CB 1.288 30.792 29.460 0.073 0.000 1.378 48 W HN 0.367 nan 8.180 nan 0.000 0.454 49 V N 7.083 126.568 119.914 -0.717 0.000 2.789 49 V HA 0.541 4.662 4.120 0.002 0.000 0.311 49 V C -1.210 174.057 176.094 -1.377 0.000 1.073 49 V CA -1.027 60.778 62.300 -0.825 0.000 0.921 49 V CB 1.622 32.981 31.823 -0.772 0.000 1.009 49 V HN 0.411 nan 8.190 nan 0.000 0.426 50 L N 4.213 124.907 121.223 -0.882 0.000 2.362 50 L HA 0.934 5.275 4.340 0.002 0.000 0.275 50 L C -0.050 176.651 176.870 -0.282 0.000 0.998 50 L CA 0.419 54.852 54.840 -0.679 0.000 0.820 50 L CB 1.936 43.633 42.059 -0.604 0.000 1.270 50 L HN 0.948 nan 8.230 nan 0.000 0.415 51 S N 1.008 116.688 115.700 -0.032 0.000 2.671 51 S HA 0.707 5.178 4.470 0.002 0.000 0.277 51 S C -0.329 174.431 174.600 0.267 0.000 1.165 51 S CA -0.165 58.123 58.200 0.147 0.000 0.822 51 S CB 1.025 64.374 63.200 0.249 0.000 1.150 51 S HN 0.913 nan 8.310 nan 0.000 0.479 52 T N -0.885 113.804 114.554 0.224 0.000 2.855 52 T HA 0.471 4.822 4.350 0.002 0.000 0.322 52 T C 1.683 176.403 174.700 0.035 0.000 1.088 52 T CA -0.107 62.038 62.100 0.076 0.000 1.104 52 T CB 0.136 68.987 68.868 -0.029 0.000 0.996 52 T HN 1.367 nan 8.240 nan 0.000 0.549 53 A N 2.253 125.043 122.820 -0.050 0.000 1.908 53 A HA 0.092 4.413 4.320 0.002 0.000 0.218 53 A C 2.721 180.271 177.584 -0.056 0.000 1.181 53 A CA 2.033 54.043 52.037 -0.045 0.000 0.627 53 A CB -1.577 17.380 19.000 -0.073 0.000 0.818 53 A HN 1.354 nan 8.150 nan 0.000 0.445 54 A N -0.587 122.196 122.820 -0.061 0.000 1.972 54 A HA -0.170 4.151 4.320 0.002 0.000 0.219 54 A C 1.671 179.226 177.584 -0.047 0.000 1.169 54 A CA 1.900 53.904 52.037 -0.056 0.000 0.635 54 A CB -0.429 18.540 19.000 -0.051 0.000 0.810 54 A HN 0.453 nan 8.150 nan 0.000 0.446 55 D N -1.312 119.074 120.400 -0.024 0.000 2.348 55 D HA 0.008 4.649 4.640 0.002 0.000 0.211 55 D C 1.729 178.004 176.300 -0.041 0.000 0.998 55 D CA 0.572 54.566 54.000 -0.010 0.000 0.873 55 D CB -0.137 40.683 40.800 0.033 0.000 0.925 55 D HN 0.565 nan 8.370 nan 0.000 0.524 56 M N 0.528 120.075 119.600 -0.089 0.000 2.082 56 M HA -0.320 4.161 4.480 0.002 0.000 0.258 56 M C 2.121 178.192 176.300 -0.382 0.000 1.069 56 M CA 1.726 56.836 55.300 -0.317 0.000 1.102 56 M CB 0.104 32.464 32.600 -0.400 0.000 1.336 56 M HN -0.171 nan 8.290 nan 0.000 0.404 57 Q N 0.160 119.813 119.800 -0.245 0.000 2.096 57 Q HA -0.091 4.250 4.340 0.002 0.000 0.204 57 Q C 1.858 177.767 176.000 -0.152 0.000 0.982 57 Q CA 2.512 58.193 55.803 -0.203 0.000 0.850 57 Q CB -1.039 27.616 28.738 -0.138 0.000 0.901 57 Q HN 0.638 nan 8.270 nan 0.000 0.422 58 G N -0.479 108.258 108.800 -0.105 0.000 2.402 58 G HA2 -0.170 3.791 3.960 0.002 0.000 0.216 58 G HA3 -0.170 3.791 3.960 0.002 0.000 0.216 58 G C 1.472 176.345 174.900 -0.045 0.000 1.162 58 G CA 0.886 45.950 45.100 -0.061 0.000 0.777 58 G HN 0.296 nan 8.290 nan 0.000 0.539 59 V N 0.563 120.454 119.914 -0.038 0.000 2.287 59 V HA -0.189 3.932 4.120 0.002 0.000 0.248 59 V C 3.040 179.139 176.094 0.009 0.000 1.053 59 V CA 1.609 63.926 62.300 0.028 0.000 1.027 59 V CB -0.450 31.464 31.823 0.153 0.000 0.646 59 V HN 0.245 nan 8.190 nan 0.000 0.447 60 V N -0.192 119.654 119.914 -0.113 0.000 2.295 60 V HA -0.278 3.843 4.120 0.002 0.000 0.246 60 V C 2.558 178.614 176.094 -0.064 0.000 1.049 60 V CA 2.718 64.946 62.300 -0.121 0.000 1.024 60 V CB -1.014 30.634 31.823 -0.292 0.000 0.648 60 V HN 0.622 nan 8.190 nan 0.000 0.447 61 T N -0.445 114.065 114.554 -0.073 0.000 2.737 61 T HA -0.170 4.181 4.350 0.002 0.000 0.265 61 T C 1.656 176.349 174.700 -0.012 0.000 1.038 61 T CA 1.652 63.725 62.100 -0.045 0.000 1.144 61 T CB -0.385 68.454 68.868 -0.049 0.000 0.866 61 T HN 0.455 nan 8.240 nan 0.000 0.434 62 D N 0.877 121.272 120.400 -0.007 0.000 2.144 62 D HA -0.005 4.636 4.640 0.002 0.000 0.199 62 D C 2.332 178.649 176.300 0.029 0.000 0.984 62 D CA 1.137 55.142 54.000 0.008 0.000 0.834 62 D CB -0.803 40.001 40.800 0.005 0.000 0.955 62 D HN 0.461 nan 8.370 nan 0.000 0.465 63 G N 0.710 109.535 108.800 0.042 0.000 2.433 63 G HA2 -0.249 3.712 3.960 0.002 0.000 0.216 63 G HA3 -0.249 3.712 3.960 0.002 0.000 0.216 63 G C 1.662 176.649 174.900 0.145 0.000 1.186 63 G CA 0.666 45.816 45.100 0.083 0.000 0.779 63 G HN 0.182 nan 8.290 nan 0.000 0.543 64 M N 0.888 120.557 119.600 0.115 0.000 2.108 64 M HA -0.064 4.417 4.480 0.002 0.000 0.261 64 M C 3.012 179.428 176.300 0.192 0.000 1.066 64 M CA 1.460 56.858 55.300 0.163 0.000 1.107 64 M CB -0.313 32.280 32.600 -0.010 0.000 1.356 64 M HN 0.320 nan 8.290 nan 0.000 0.406 65 A N -0.536 122.338 122.820 0.090 0.000 2.070 65 A HA -0.106 4.215 4.320 0.002 0.000 0.220 65 A C 2.205 179.819 177.584 0.050 0.000 1.159 65 A CA 1.826 53.900 52.037 0.061 0.000 0.656 65 A CB -0.591 18.426 19.000 0.029 0.000 0.800 65 A HN 0.465 nan 8.150 nan 0.000 0.453 66 S N -1.220 114.511 115.700 0.052 0.000 2.461 66 S HA 0.382 4.853 4.470 0.002 0.000 0.228 66 S C 1.151 175.722 174.600 -0.048 0.000 1.005 66 S CA 0.726 58.928 58.200 0.005 0.000 0.942 66 S CB -0.414 62.786 63.200 0.000 0.000 0.776 66 S HN 1.680 nan 8.310 nan 0.000 0.514 67 G N 0.852 109.621 108.800 -0.051 0.000 2.756 67 G HA2 -0.196 3.765 3.960 0.002 0.000 0.678 67 G HA3 -0.196 3.765 3.960 0.002 0.000 0.678 67 G C 0.239 174.695 174.900 -0.740 0.000 1.349 67 G CA -0.185 44.767 45.100 -0.247 0.000 0.847 67 G HN 0.320 nan 8.290 nan 0.000 0.548 68 L N 0.167 120.855 121.223 -0.892 0.000 2.046 68 L HA -0.015 4.326 4.340 0.002 0.000 0.208 68 L C 2.916 179.527 176.870 -0.432 0.000 1.077 68 L CA 2.735 57.005 54.840 -0.950 0.000 0.747 68 L CB -0.415 41.391 42.059 -0.421 0.000 0.896 68 L HN 0.869 nan 8.230 nan 0.000 0.432 69 D N -0.553 119.690 120.400 -0.261 0.000 2.190 69 D HA -0.266 4.375 4.640 0.002 0.000 0.200 69 D C 1.118 177.344 176.300 -0.124 0.000 0.992 69 D CA 1.358 55.272 54.000 -0.143 0.000 0.854 69 D CB -0.341 40.402 40.800 -0.095 0.000 0.936 69 D HN 0.313 nan 8.370 nan 0.000 0.462 70 K N 0.239 120.541 120.400 -0.163 0.000 2.437 70 K HA 0.047 4.368 4.320 0.002 0.000 0.205 70 K C 0.076 176.618 176.600 -0.097 0.000 1.026 70 K CA 0.142 56.366 56.287 -0.104 0.000 1.153 70 K CB 0.093 32.543 32.500 -0.083 0.000 0.863 70 K HN 0.080 nan 8.250 nan 0.000 0.502 71 D N 0.145 120.468 120.400 -0.128 0.000 3.041 71 D HA -0.260 4.381 4.640 0.002 0.000 0.220 71 D C -0.937 175.397 176.300 0.056 0.000 1.157 71 D CA 0.460 54.447 54.000 -0.022 0.000 0.876 71 D CB -1.628 39.199 40.800 0.045 0.000 1.107 71 D HN 0.317 nan 8.370 nan 0.000 0.422 72 Y N -2.691 117.606 120.300 -0.004 0.000 3.305 72 Y HA -0.246 4.305 4.550 0.002 0.000 0.212 72 Y C 0.233 176.125 175.900 -0.014 0.000 1.248 72 Y CA 1.072 59.165 58.100 -0.011 0.000 1.359 72 Y CB -1.547 36.902 38.460 -0.017 0.000 1.407 72 Y HN 0.336 nan 8.280 nan 0.000 0.572 73 L N -0.182 121.071 121.223 0.051 0.000 2.431 73 L HA 0.371 4.712 4.340 0.002 0.000 0.266 73 L C 0.238 177.094 176.870 -0.024 0.000 0.978 73 L CA -1.224 53.614 54.840 -0.005 0.000 0.822 73 L CB 2.040 44.023 42.059 -0.128 0.000 1.310 73 L HN -0.012 nan 8.230 nan 0.000 0.409 74 K N 3.473 123.866 120.400 -0.011 0.000 2.436 74 K HA 0.164 4.485 4.320 0.002 0.000 0.282 74 K C -2.301 174.285 176.600 -0.024 0.000 1.044 74 K CA -1.205 55.076 56.287 -0.010 0.000 1.028 74 K CB 0.650 33.150 32.500 0.001 0.000 0.919 74 K HN 0.177 nan 8.250 nan 0.000 0.474 75 P HA -0.020 nan 4.420 nan 0.000 0.265 75 P C -0.951 176.349 177.300 0.000 0.000 1.193 75 P CA 0.305 63.397 63.100 -0.012 0.000 0.765 75 P CB 0.403 32.101 31.700 -0.004 0.000 0.823 76 D N -0.751 119.656 120.400 0.011 0.000 2.983 76 D HA -0.185 4.456 4.640 0.002 0.000 0.225 76 D C -0.003 176.310 176.300 0.022 0.000 1.174 76 D CA 1.048 55.063 54.000 0.026 0.000 0.831 76 D CB -1.334 39.481 40.800 0.025 0.000 1.104 76 D HN 0.461 nan 8.370 nan 0.000 0.421 77 D N 0.489 120.895 120.400 0.010 0.000 2.426 77 D HA 0.031 4.672 4.640 0.002 0.000 0.261 77 D C 1.349 177.666 176.300 0.029 0.000 1.245 77 D CA 0.768 54.777 54.000 0.015 0.000 0.917 77 D CB 0.704 41.508 40.800 0.006 0.000 1.123 77 D HN 0.188 nan 8.370 nan 0.000 0.508 78 S N 3.937 119.654 115.700 0.029 0.000 2.474 78 S HA -0.138 4.333 4.470 0.002 0.000 0.235 78 S C 1.557 176.180 174.600 0.039 0.000 0.997 78 S CA 0.509 58.730 58.200 0.035 0.000 0.949 78 S CB 0.014 63.231 63.200 0.029 0.000 0.766 78 S HN 0.524 nan 8.310 nan 0.000 0.517 79 R N 0.487 121.010 120.500 0.039 0.000 2.275 79 R HA 0.217 4.558 4.340 0.002 0.000 0.199 79 R C -0.293 176.040 176.300 0.056 0.000 0.989 79 R CA 0.230 56.360 56.100 0.049 0.000 1.016 79 R CB -0.044 30.286 30.300 0.049 0.000 0.918 79 R HN 0.284 nan 8.270 nan 0.000 0.473 80 V N 2.019 121.961 119.914 0.048 0.000 2.353 80 V HA 0.077 4.198 4.120 0.002 0.000 0.264 80 V C 1.399 177.510 176.094 0.027 0.000 1.049 80 V CA -0.020 62.303 62.300 0.038 0.000 0.896 80 V CB 1.093 32.941 31.823 0.042 0.000 1.025 80 V HN 0.199 nan 8.190 nan 0.000 0.475 81 I N 3.548 124.092 120.570 -0.044 0.000 2.315 81 I HA 0.071 4.242 4.170 0.002 0.000 0.248 81 I C 1.118 177.168 176.117 -0.110 0.000 1.117 81 I CA 1.381 62.615 61.300 -0.110 0.000 1.404 81 I CB 0.108 37.963 38.000 -0.242 0.000 1.071 81 I HN 0.723 nan 8.210 nan 0.000 0.419 82 A N -0.287 122.476 122.820 -0.094 0.000 2.605 82 A HA 0.663 4.984 4.320 0.002 0.000 0.294 82 A C -1.362 176.310 177.584 0.147 0.000 1.062 82 A CA -0.518 51.533 52.037 0.024 0.000 0.682 82 A CB 0.882 19.885 19.000 0.004 0.000 1.278 82 A HN 0.461 nan 8.150 nan 0.000 0.410 83 H N -1.542 117.612 119.070 0.141 0.000 3.042 83 H HA 0.783 5.340 4.556 0.002 0.000 0.346 83 H C -0.179 175.279 175.328 0.218 0.000 1.294 83 H CA -0.188 55.964 56.048 0.173 0.000 1.141 83 H CB 0.879 30.683 29.762 0.070 0.000 1.872 83 H HN 0.920 nan 8.280 nan 0.000 0.541 84 T N -1.157 113.586 114.554 0.314 0.000 2.849 84 T HA 0.358 4.709 4.350 0.002 0.000 0.276 84 T C 0.258 175.143 174.700 0.308 0.000 0.971 84 T CA -0.959 61.273 62.100 0.221 0.000 0.949 84 T CB 0.961 69.979 68.868 0.251 0.000 1.093 84 T HN 0.894 nan 8.240 nan 0.000 0.545 85 K N -0.117 120.413 120.400 0.216 0.000 2.118 85 K HA 0.461 4.782 4.320 0.002 0.000 0.240 85 K C -0.425 176.307 176.600 0.219 0.000 1.035 85 K CA -0.969 55.444 56.287 0.211 0.000 0.899 85 K CB 0.255 32.840 32.500 0.140 0.000 1.085 85 K HN 0.446 nan 8.250 nan 0.000 0.498 86 L N 2.019 123.356 121.223 0.190 0.000 2.349 86 L HA 0.340 4.681 4.340 0.002 0.000 0.275 86 L C -0.459 176.517 176.870 0.177 0.000 1.115 86 L CA -0.147 54.816 54.840 0.204 0.000 0.820 86 L CB 0.523 42.692 42.059 0.184 0.000 1.135 86 L HN 0.698 nan 8.230 nan 0.000 0.445 87 I N 1.589 122.289 120.570 0.216 0.000 2.689 87 I HA 0.890 5.061 4.170 0.002 0.000 0.299 87 I C 0.194 176.429 176.117 0.198 0.000 1.059 87 I CA -0.598 60.816 61.300 0.190 0.000 1.055 87 I CB 1.880 40.008 38.000 0.214 0.000 1.243 87 I HN 0.605 nan 8.210 nan 0.000 0.425 88 G N 2.383 111.214 108.800 0.052 0.000 2.557 88 G HA2 0.510 4.471 3.960 0.002 0.000 0.302 88 G HA3 0.510 4.471 3.960 0.002 0.000 0.302 88 G C -0.370 174.241 174.900 -0.483 0.000 1.311 88 G CA -0.567 44.435 45.100 -0.165 0.000 1.030 88 G HN 0.941 nan 8.290 nan 0.000 0.509 89 S N -1.372 113.815 115.700 -0.855 0.000 2.552 89 S HA 0.376 4.847 4.470 0.002 0.000 0.289 89 S C 1.465 175.944 174.600 -0.202 0.000 1.304 89 S CA 0.648 58.459 58.200 -0.649 0.000 1.063 89 S CB 0.769 63.748 63.200 -0.369 0.000 0.848 89 S HN 2.455 nan 8.310 nan 0.000 0.499 90 G N 1.705 110.470 108.800 -0.058 0.000 2.184 90 G HA2 -0.243 3.718 3.960 0.002 0.000 0.264 90 G HA3 -0.243 3.718 3.960 0.002 0.000 0.264 90 G C -0.143 174.766 174.900 0.015 0.000 0.975 90 G CA 0.474 45.571 45.100 -0.004 0.000 0.642 90 G HN 0.837 nan 8.290 nan 0.000 0.536 91 E N 0.178 120.393 120.200 0.025 0.000 2.254 91 E HA 0.668 5.019 4.350 0.002 0.000 0.261 91 E C 0.263 176.916 176.600 0.088 0.000 1.051 91 E CA -0.474 55.955 56.400 0.049 0.000 0.902 91 E CB 1.023 30.749 29.700 0.045 0.000 1.168 91 E HN 0.567 nan 8.360 nan 0.000 0.423 92 K N 0.354 120.798 120.400 0.074 0.000 2.556 92 K HA 0.632 4.953 4.320 0.002 0.000 0.274 92 K C -1.719 174.918 176.600 0.062 0.000 0.966 92 K CA -0.894 55.438 56.287 0.075 0.000 0.865 92 K CB 2.167 34.693 32.500 0.044 0.000 1.444 92 K HN 0.345 nan 8.250 nan 0.000 0.433 93 D N -0.242 120.192 120.400 0.056 0.000 2.654 93 D HA 0.436 5.077 4.640 0.002 0.000 0.231 93 D C -1.612 174.687 176.300 -0.001 0.000 1.239 93 D CA -0.196 53.827 54.000 0.039 0.000 0.790 93 D CB 2.664 43.511 40.800 0.078 0.000 1.480 93 D HN 0.575 nan 8.370 nan 0.000 0.442 94 S N 0.308 115.991 115.700 -0.029 0.000 2.566 94 S HA 0.784 5.255 4.470 0.002 0.000 0.298 94 S C -1.287 173.274 174.600 -0.064 0.000 1.083 94 S CA -0.759 57.392 58.200 -0.082 0.000 0.978 94 S CB 2.004 65.137 63.200 -0.112 0.000 1.073 94 S HN 0.385 nan 8.310 nan 0.000 0.491 95 V N 1.952 121.813 119.914 -0.089 0.000 2.760 95 V HA 0.720 4.841 4.120 0.002 0.000 0.309 95 V C -0.995 175.073 176.094 -0.044 0.000 1.077 95 V CA -0.108 62.175 62.300 -0.028 0.000 0.910 95 V CB 2.251 34.114 31.823 0.066 0.000 1.008 95 V HN 0.948 nan 8.190 nan 0.000 0.424 96 T N 7.285 121.826 114.554 -0.021 0.000 2.856 96 T HA 0.787 5.138 4.350 0.002 0.000 0.283 96 T C -0.907 173.840 174.700 0.077 0.000 1.008 96 T CA -0.119 61.932 62.100 -0.080 0.000 0.997 96 T CB 1.151 69.947 68.868 -0.120 0.000 0.992 96 T HN 0.731 nan 8.240 nan 0.000 0.454 97 F N -0.427 119.535 119.950 0.020 0.000 2.626 97 F HA 0.699 5.227 4.527 0.002 0.000 0.311 97 F C -0.728 175.096 175.800 0.040 0.000 1.088 97 F CA -1.488 56.534 58.000 0.036 0.000 0.949 97 F CB 0.896 39.934 39.000 0.064 0.000 1.322 97 F HN 0.285 nan 8.300 nan 0.000 0.461 98 D N 1.470 122.008 120.400 0.230 0.000 2.371 98 D HA 0.150 4.791 4.640 0.002 0.000 0.256 98 D C 0.945 177.365 176.300 0.200 0.000 1.193 98 D CA 0.046 54.122 54.000 0.127 0.000 0.881 98 D CB 1.796 42.663 40.800 0.111 0.000 1.143 98 D HN 0.469 nan 8.370 nan 0.000 0.473 99 V N 3.291 123.251 119.914 0.077 0.000 2.913 99 V HA -0.166 3.955 4.120 0.002 0.000 0.260 99 V C 2.200 178.348 176.094 0.091 0.000 1.098 99 V CA 1.355 63.713 62.300 0.097 0.000 1.121 99 V CB -0.344 31.489 31.823 0.017 0.000 0.714 99 V HN 0.527 nan 8.190 nan 0.000 0.487 100 S N -0.278 115.468 115.700 0.076 0.000 2.469 100 S HA -0.151 4.320 4.470 0.002 0.000 0.238 100 S C 1.837 176.480 174.600 0.071 0.000 0.998 100 S CA 0.930 59.168 58.200 0.063 0.000 0.957 100 S CB -0.224 63.007 63.200 0.051 0.000 0.764 100 S HN 0.636 nan 8.310 nan 0.000 0.514 101 K N 0.622 121.075 120.400 0.088 0.000 2.439 101 K HA 0.077 4.398 4.320 0.002 0.000 0.197 101 K C 0.041 176.655 176.600 0.023 0.000 1.041 101 K CA 0.501 56.825 56.287 0.061 0.000 0.970 101 K CB -0.133 32.402 32.500 0.059 0.000 0.773 101 K HN 0.350 nan 8.250 nan 0.000 0.479 102 L N 1.926 123.157 121.223 0.014 0.000 2.289 102 L HA 0.262 4.603 4.340 0.002 0.000 0.285 102 L C -0.134 176.820 176.870 0.140 0.000 1.049 102 L CA -0.486 54.342 54.840 -0.020 0.000 0.804 102 L CB 1.200 43.186 42.059 -0.122 0.000 1.195 102 L HN -0.013 nan 8.230 nan 0.000 0.428 107 Q N 2.182 121.682 119.800 -0.499 0.000 2.271 107 Q HA 0.428 4.769 4.340 0.002 0.000 0.258 107 Q C -1.026 174.629 176.000 -0.575 0.000 0.936 107 Q CA -0.398 55.171 55.803 -0.390 0.000 0.909 107 Q CB 1.207 29.831 28.738 -0.191 0.000 1.253 107 Q HN 0.473 nan 8.270 nan 0.000 0.440 108 Y N 1.068 121.379 120.300 0.018 0.000 2.468 108 Y HA 0.546 5.097 4.550 0.001 0.000 0.342 108 Y C 0.235 176.159 175.900 0.040 0.000 1.021 108 Y CA -0.860 57.253 58.100 0.023 0.000 1.079 108 Y CB 1.591 40.060 38.460 0.016 0.000 1.226 108 Y HN 0.357 nan 8.280 nan 0.000 0.460 109 M N 3.831 123.560 119.600 0.215 0.000 2.464 109 M HA 0.419 4.900 4.480 0.002 0.000 0.308 109 M C -1.008 175.361 176.300 0.114 0.000 1.127 109 M CA -0.868 54.516 55.300 0.140 0.000 0.913 109 M CB 1.888 34.564 32.600 0.126 0.000 1.689 109 M HN 0.686 nan 8.290 nan 0.000 0.445 110 F N 1.440 121.352 119.950 -0.064 0.000 2.483 110 F HA 0.975 5.503 4.527 0.002 0.000 0.329 110 F C -1.155 174.534 175.800 -0.184 0.000 1.064 110 F CA -1.124 56.559 58.000 -0.527 0.000 0.986 110 F CB 1.195 39.768 39.000 -0.711 0.000 1.218 110 F HN 0.509 nan 8.300 nan 0.000 0.484 111 F N -0.125 119.709 119.950 -0.194 0.000 2.744 111 F HA 0.474 5.002 4.527 0.001 0.000 0.311 111 F C -1.385 174.565 175.800 0.249 0.000 1.144 111 F CA -2.014 56.020 58.000 0.056 0.000 0.938 111 F CB 0.200 39.159 39.000 -0.067 0.000 1.292 111 F HN 0.853 nan 8.300 nan 0.000 0.444 112 C N 2.618 122.257 119.300 0.565 0.000 2.394 112 C HA 0.499 4.960 4.460 0.002 0.000 0.362 112 C C 1.858 177.033 174.990 0.307 0.000 1.268 112 C CA 0.512 59.746 59.018 0.360 0.000 1.828 112 C CB -0.235 27.582 27.740 0.127 0.000 2.442 112 C HN 1.049 nan 8.230 nan 0.000 0.549 113 S N 6.160 122.030 115.700 0.282 0.000 2.356 113 S HA -0.077 4.394 4.470 0.002 0.000 0.223 113 S C -0.590 173.968 174.600 -0.070 0.000 1.032 113 S CA 1.751 60.082 58.200 0.218 0.000 1.005 113 S CB -1.463 61.880 63.200 0.239 0.000 0.867 113 S HN 0.815 nan 8.310 nan 0.000 0.449 114 P HA -0.067 nan 4.420 nan 0.000 0.218 114 P C 0.365 177.336 177.300 -0.548 0.000 1.149 114 P CA 1.458 64.121 63.100 -0.729 0.000 0.817 114 P CB -0.375 30.575 31.700 -1.250 0.000 0.785 115 H N -1.598 117.425 119.070 -0.078 0.000 2.592 115 H HA 0.176 4.732 4.556 0.001 0.000 0.279 115 H C 2.087 177.374 175.328 -0.068 0.000 1.089 115 H CA -0.317 55.686 56.048 -0.076 0.000 1.150 115 H CB 0.192 29.918 29.762 -0.060 0.000 1.575 115 H HN 0.016 nan 8.280 nan 0.000 0.547 116 Q N 1.188 121.004 119.800 0.027 0.000 2.135 116 Q HA -0.104 4.237 4.340 0.002 0.000 0.204 116 Q C 2.082 178.053 176.000 -0.048 0.000 0.981 116 Q CA 1.731 57.534 55.803 -0.000 0.000 0.856 116 Q CB -0.230 28.447 28.738 -0.102 0.000 0.902 116 Q HN 0.624 nan 8.270 nan 0.000 0.425 117 G N -0.226 108.541 108.800 -0.055 0.000 2.534 117 G HA2 0.006 3.967 3.960 0.002 0.000 0.217 117 G HA3 0.006 3.967 3.960 0.002 0.000 0.217 117 G C 1.130 176.010 174.900 -0.032 0.000 1.128 117 G CA 0.605 45.670 45.100 -0.058 0.000 0.784 117 G HN 0.436 nan 8.290 nan 0.000 0.542 118 A N -0.679 122.136 122.820 -0.009 0.000 2.423 118 A HA 0.550 4.871 4.320 0.002 0.000 0.246 118 A C 1.677 179.246 177.584 -0.026 0.000 1.278 118 A CA 1.040 53.069 52.037 -0.013 0.000 0.903 118 A CB -0.149 18.849 19.000 -0.004 0.000 0.997 118 A HN 1.371 nan 8.150 nan 0.000 0.510 119 G N -1.244 107.542 108.800 -0.023 0.000 2.192 119 G HA2 -0.174 3.787 3.960 0.002 0.000 0.193 119 G HA3 -0.174 3.787 3.960 0.002 0.000 0.193 119 G C 0.241 175.141 174.900 -0.001 0.000 0.999 119 G CA -0.027 45.062 45.100 -0.019 0.000 0.659 119 G HN 0.286 nan 8.290 nan 0.000 0.503 120 M N 2.027 121.615 119.600 -0.020 0.000 3.011 120 M HA 0.356 4.837 4.480 0.002 0.000 0.292 120 M C 0.375 176.824 176.300 0.248 0.000 1.440 120 M CA 0.473 55.750 55.300 -0.039 0.000 1.552 120 M CB -0.082 32.262 32.600 -0.425 0.000 1.187 120 M HN 0.450 nan 8.290 nan 0.000 0.520 121 K N 0.520 121.041 120.400 0.202 0.000 2.625 121 K HA 0.880 5.201 4.320 0.002 0.000 0.284 121 K C -0.996 175.307 176.600 -0.495 0.000 0.984 121 K CA -1.120 55.090 56.287 -0.129 0.000 0.865 121 K CB 1.642 34.106 32.500 -0.060 0.000 1.468 121 K HN 0.423 nan 8.250 nan 0.000 0.407 122 G N 0.156 108.289 108.800 -1.112 0.000 2.489 122 G HA2 0.493 4.454 3.960 0.002 0.000 0.305 122 G HA3 0.493 4.454 3.960 0.002 0.000 0.305 122 G C -1.300 173.302 174.900 -0.496 0.000 1.311 122 G CA -0.347 44.315 45.100 -0.730 0.000 0.813 122 G HN 0.848 nan 8.290 nan 0.000 0.480 123 T N -1.706 112.852 114.554 0.008 0.000 2.928 123 T HA 0.717 5.068 4.350 0.002 0.000 0.284 123 T C -0.336 174.599 174.700 0.391 0.000 1.008 123 T CA -0.581 61.612 62.100 0.155 0.000 1.057 123 T CB 1.849 70.785 68.868 0.114 0.000 1.018 123 T HN 0.968 nan 8.240 nan 0.000 0.493 124 L N 1.502 122.928 121.223 0.339 0.000 2.385 124 L HA 0.699 5.040 4.340 0.002 0.000 0.273 124 L C -1.109 175.892 176.870 0.219 0.000 0.990 124 L CA -0.330 54.682 54.840 0.287 0.000 0.821 124 L CB 2.133 44.371 42.059 0.298 0.000 1.279 124 L HN 0.938 nan 8.230 nan 0.000 0.412 125 T N 5.397 120.025 114.554 0.124 0.000 2.928 125 T HA 0.346 4.697 4.350 0.002 0.000 0.296 125 T C -0.699 174.023 174.700 0.037 0.000 1.000 125 T CA -0.406 61.763 62.100 0.115 0.000 0.989 125 T CB 1.749 70.671 68.868 0.090 0.000 1.005 125 T HN 0.483 nan 8.240 nan 0.000 0.442 126 L N 3.808 125.066 121.223 0.059 0.000 2.295 126 L HA 0.429 4.770 4.340 0.002 0.000 0.288 126 L C 0.387 177.272 176.870 0.025 0.000 1.079 126 L CA -0.249 54.598 54.840 0.011 0.000 0.830 126 L CB 0.562 42.643 42.059 0.037 0.000 1.200 126 L HN 0.598 nan 8.230 nan 0.000 0.438 127 K N 0.000 120.403 120.400 0.006 0.000 2.780 127 K HA 0.000 4.321 4.320 0.002 0.000 0.191 127 K CA 0.000 56.296 56.287 0.015 0.000 0.838 127 K CB 0.000 32.506 32.500 0.011 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543