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 2x9t_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.299 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 6 T N -0.728 113.826 114.554 -0.001 0.000 2.640 6 T HA 0.125 4.475 4.350 -0.000 0.000 0.316 6 T C 1.219 175.919 174.700 -0.001 0.000 1.036 6 T CA -0.114 61.986 62.100 -0.001 0.000 1.009 6 T CB 0.640 69.508 68.868 -0.001 0.000 1.017 6 T HN 0.276 nan 8.240 nan 0.000 0.530 7 I N 1.142 121.712 120.570 -0.001 0.000 2.252 7 I HA -0.064 4.106 4.170 -0.000 0.000 0.245 7 I C 2.532 178.649 176.117 -0.001 0.000 1.102 7 I CA 1.351 62.650 61.300 -0.001 0.000 1.385 7 I CB -0.983 37.017 38.000 -0.001 0.000 1.064 7 I HN 0.845 nan 8.210 nan 0.000 0.414 8 N N -0.093 118.607 118.700 -0.001 0.000 2.043 8 N HA -0.270 4.470 4.740 -0.000 0.000 0.193 8 N C 1.818 177.328 175.510 -0.001 0.000 1.037 8 N CA 1.512 54.562 53.050 -0.001 0.000 0.851 8 N CB -0.054 38.433 38.487 -0.001 0.000 1.027 8 N HN 0.508 nan 8.380 nan 0.000 0.422 9 Q N 0.281 120.081 119.800 -0.001 0.000 2.197 9 Q HA -0.158 4.182 4.340 -0.000 0.000 0.207 9 Q C 2.180 178.180 176.000 -0.001 0.000 0.984 9 Q CA 1.048 56.850 55.803 -0.001 0.000 0.869 9 Q CB -0.081 28.656 28.738 -0.001 0.000 0.906 9 Q HN 0.522 nan 8.270 nan 0.000 0.426 10 L N -0.307 120.915 121.223 -0.001 0.000 2.179 10 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 10 L C 2.156 179.026 176.870 -0.001 0.000 1.096 10 L CA 0.402 55.242 54.840 -0.001 0.000 0.779 10 L CB -0.128 41.931 42.059 -0.001 0.000 0.922 10 L HN 0.059 nan 8.230 nan 0.000 0.443 11 V N -0.167 119.746 119.914 -0.001 0.000 2.913 11 V HA -0.173 3.947 4.120 -0.000 0.000 0.260 11 V C 2.283 178.377 176.094 -0.000 0.000 1.098 11 V CA 1.435 63.735 62.300 -0.001 0.000 1.121 11 V CB -0.641 31.182 31.823 -0.001 0.000 0.714 11 V HN 0.441 nan 8.190 nan 0.000 0.487 12 R N -0.323 120.177 120.500 -0.000 0.000 2.009 12 R HA 0.154 4.494 4.340 -0.000 0.000 0.206 12 R C 2.310 178.609 176.300 -0.000 0.000 1.356 12 R CA 0.177 56.277 56.100 -0.000 0.000 1.088 12 R CB -0.395 29.904 30.300 -0.000 0.000 0.959 12 R HN 0.143 nan 8.270 nan 0.000 0.469 13 K N 0.372 120.771 120.400 -0.000 0.000 2.009 13 K HA -0.008 4.312 4.320 -0.000 0.000 0.210 13 K C 0.768 177.368 176.600 -0.001 0.000 1.049 13 K CA 1.460 57.747 56.287 -0.000 0.000 0.929 13 K CB -0.614 31.886 32.500 -0.001 0.000 0.714 13 K HN 0.505 nan 8.250 nan 0.000 0.440 14 G N -0.201 108.598 108.800 -0.001 0.000 2.828 14 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.463 14 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.463 14 G C -1.135 173.764 174.900 -0.001 0.000 1.394 14 G CA -0.553 44.546 45.100 -0.001 0.000 0.862 14 G HN 0.099 nan 8.290 nan 0.000 0.540 15 R N 0.420 120.920 120.500 -0.001 0.000 2.474 15 R HA 0.450 4.790 4.340 -0.000 0.000 0.295 15 R C 0.287 176.586 176.300 -0.001 0.000 0.980 15 R CA -0.691 55.408 56.100 -0.001 0.000 0.934 15 R CB 1.454 31.753 30.300 -0.002 0.000 1.101 15 R HN 0.757 nan 8.270 nan 0.000 0.469 16 E N 2.387 122.587 120.200 -0.001 0.000 2.167 16 E HA 0.054 4.404 4.350 -0.000 0.000 0.284 16 E C -0.524 176.075 176.600 -0.002 0.000 1.016 16 E CA -0.555 55.844 56.400 -0.001 0.000 0.817 16 E CB 0.838 30.537 29.700 -0.001 0.000 1.080 16 E HN 0.026 nan 8.360 nan 0.000 0.397 17 K N 4.160 124.559 120.400 -0.002 0.000 2.368 17 K HA 0.015 4.335 4.320 -0.000 0.000 0.282 17 K C 1.217 177.816 176.600 -0.003 0.000 1.035 17 K CA 0.071 56.357 56.287 -0.002 0.000 0.973 17 K CB 1.007 33.506 32.500 -0.002 0.000 0.957 17 K HN 0.554 nan 8.250 nan 0.000 0.474 18 V N 2.881 122.793 119.914 -0.003 0.000 2.300 18 V HA -0.248 3.872 4.120 -0.000 0.000 0.234 18 V C 0.638 176.730 176.094 -0.003 0.000 0.981 18 V CA 1.649 63.947 62.300 -0.004 0.000 1.026 18 V CB -0.886 30.934 31.823 -0.005 0.000 0.678 18 V HN 1.131 nan 8.190 nan 0.000 0.503 19 R N 0.407 120.905 120.500 -0.004 0.000 1.741 19 R HA -0.077 4.263 4.340 -0.000 0.000 0.395 19 R C -0.161 176.136 176.300 -0.004 0.000 1.102 19 R CA 0.659 56.757 56.100 -0.003 0.000 0.628 19 R CB -0.821 29.478 30.300 -0.001 0.000 2.310 19 R HN 1.042 nan 8.270 nan 0.000 0.486 20 K N 3.711 124.108 120.400 -0.006 0.000 2.126 20 K HA 0.380 4.700 4.320 -0.000 0.000 0.257 20 K C -0.781 175.815 176.600 -0.006 0.000 1.007 20 K CA -0.563 55.720 56.287 -0.008 0.000 0.928 20 K CB 1.169 33.662 32.500 -0.012 0.000 1.013 20 K HN 0.325 nan 8.250 nan 0.000 0.473 21 K N 1.328 121.724 120.400 -0.007 0.000 2.235 21 K HA 0.085 4.405 4.320 -0.000 0.000 0.266 21 K C -0.577 176.017 176.600 -0.010 0.000 0.980 21 K CA -0.640 55.645 56.287 -0.004 0.000 0.849 21 K CB 1.810 34.309 32.500 -0.000 0.000 1.098 21 K HN 0.661 nan 8.250 nan 0.000 0.445 22 S N 2.895 118.590 115.700 -0.008 0.000 2.780 22 S HA -0.075 4.395 4.470 -0.000 0.000 0.339 22 S C 1.124 175.710 174.600 -0.023 0.000 1.183 22 S CA 0.129 58.319 58.200 -0.017 0.000 1.358 22 S CB -0.199 62.996 63.200 -0.009 0.000 1.167 22 S HN 0.647 nan 8.310 nan 0.000 0.556 23 K N 3.456 123.834 120.400 -0.038 0.000 2.520 23 K HA -0.049 4.271 4.320 -0.000 0.000 0.198 23 K C -0.328 176.225 176.600 -0.078 0.000 1.045 23 K CA 0.809 57.066 56.287 -0.050 0.000 0.934 23 K CB 0.027 32.492 32.500 -0.059 0.000 0.766 23 K HN 0.522 nan 8.250 nan 0.000 0.483 24 V N 1.908 121.775 119.914 -0.079 0.000 2.735 24 V HA 0.111 4.231 4.120 -0.000 0.000 0.276 24 V C -2.635 173.445 176.094 -0.023 0.000 1.083 24 V CA -1.204 61.023 62.300 -0.122 0.000 0.923 24 V CB 1.968 33.611 31.823 -0.299 0.000 1.053 24 V HN 0.107 nan 8.190 nan 0.000 0.471 25 P HA 0.180 nan 4.420 nan 0.000 0.256 25 P C 0.596 177.936 177.300 0.066 0.000 1.688 25 P CA -0.074 63.051 63.100 0.042 0.000 1.162 25 P CB 0.929 32.648 31.700 0.031 0.000 1.870 26 A N 4.757 127.642 122.820 0.109 0.000 2.207 26 A HA 0.085 4.405 4.320 -0.000 0.000 0.205 26 A C 0.576 178.142 177.584 -0.030 0.000 1.310 26 A CA 0.019 52.148 52.037 0.154 0.000 0.926 26 A CB -0.960 18.088 19.000 0.080 0.000 0.778 26 A HN 0.453 nan 8.150 nan 0.000 0.497 27 L N -1.997 119.152 121.223 -0.124 0.000 1.435 27 L HA -0.264 4.076 4.340 -0.000 0.000 0.394 27 L C 1.025 177.863 176.870 -0.053 0.000 1.004 27 L CA 1.428 56.168 54.840 -0.166 0.000 1.225 27 L CB -2.225 39.672 42.059 -0.271 0.000 0.571 27 L HN 0.857 nan 8.230 nan 0.000 0.324 28 K N 1.614 122.005 120.400 -0.015 0.000 3.595 28 K HA -0.258 4.062 4.320 -0.000 0.000 0.284 28 K C 0.996 177.593 176.600 -0.004 0.000 1.150 28 K CA 2.361 58.650 56.287 0.004 0.000 1.056 28 K CB -1.186 31.320 32.500 0.009 0.000 1.354 28 K HN 2.493 nan 8.250 nan 0.000 0.448 29 G N -0.217 108.574 108.800 -0.017 0.000 2.160 29 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.244 29 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.244 29 G C 0.081 174.959 174.900 -0.037 0.000 1.022 29 G CA 0.978 46.064 45.100 -0.024 0.000 0.741 29 G HN 1.032 nan 8.290 nan 0.000 0.508 30 A N -0.304 122.494 122.820 -0.036 0.000 2.264 30 A HA 0.885 5.205 4.320 -0.000 0.000 0.304 30 A C -0.076 177.434 177.584 -0.122 0.000 1.100 30 A CA -0.587 51.422 52.037 -0.046 0.000 0.839 30 A CB 0.688 19.688 19.000 -0.000 0.000 1.121 30 A HN 0.083 nan 8.150 nan 0.000 0.496 31 P HA -0.062 nan 4.420 nan 0.000 0.214 31 P C -0.244 176.566 177.300 -0.817 0.000 1.163 31 P CA 1.468 64.224 63.100 -0.573 0.000 0.889 31 P CB -0.024 31.338 31.700 -0.564 0.000 0.790 32 F N -3.370 116.596 119.950 0.028 0.000 2.814 32 F HA 0.696 5.223 4.527 0.000 0.000 0.353 32 F C 0.207 176.028 175.800 0.035 0.000 1.177 32 F CA -1.073 56.950 58.000 0.038 0.000 1.036 32 F CB 0.956 39.974 39.000 0.030 0.000 1.455 32 F HN -0.521 nan 8.300 nan 0.000 0.520 33 R N 0.597 121.259 120.500 0.271 0.000 2.522 33 R HA 0.365 4.705 4.340 -0.000 0.000 0.273 33 R C -1.197 175.189 176.300 0.143 0.000 1.133 33 R CA -0.665 55.519 56.100 0.141 0.000 0.969 33 R CB 1.708 32.028 30.300 0.034 0.000 1.235 33 R HN 0.712 nan 8.270 nan 0.000 0.433 34 R N 1.713 122.297 120.500 0.139 0.000 2.641 34 R HA 0.625 4.965 4.340 -0.000 0.000 0.269 34 R C -0.572 175.757 176.300 0.049 0.000 1.074 34 R CA 0.534 56.719 56.100 0.141 0.000 1.133 34 R CB 0.740 31.068 30.300 0.046 0.000 1.029 34 R HN 0.768 nan 8.270 nan 0.000 0.488 35 G N 0.771 109.592 108.800 0.034 0.000 2.677 35 G HA2 0.461 4.421 3.960 -0.000 0.000 0.291 35 G HA3 0.461 4.421 3.960 -0.000 0.000 0.291 35 G C -1.873 173.007 174.900 -0.033 0.000 1.435 35 G CA -0.646 44.447 45.100 -0.011 0.000 0.826 35 G HN 0.492 nan 8.290 nan 0.000 0.491 36 V N -0.111 119.764 119.914 -0.064 0.000 2.540 36 V HA 0.346 4.466 4.120 -0.000 0.000 0.302 36 V C 0.119 176.142 176.094 -0.118 0.000 1.035 36 V CA -0.810 61.429 62.300 -0.102 0.000 0.873 36 V CB 1.486 33.220 31.823 -0.149 0.000 0.992 36 V HN 0.968 nan 8.190 nan 0.000 0.428 37 C N 3.547 122.781 119.300 -0.110 0.000 2.629 37 C HA 0.314 4.774 4.460 -0.000 0.000 0.410 37 C C 2.031 176.941 174.990 -0.133 0.000 1.339 37 C CA 0.508 59.473 59.018 -0.088 0.000 1.810 37 C CB 0.002 27.723 27.740 -0.031 0.000 2.549 37 C HN 1.093 nan 8.230 nan 0.000 0.589 38 T N 0.967 115.469 114.554 -0.086 0.000 3.021 38 T HA 0.175 4.526 4.350 -0.000 0.000 0.245 38 T C 0.300 174.995 174.700 -0.008 0.000 1.028 38 T CA 0.585 62.647 62.100 -0.064 0.000 1.139 38 T CB 0.112 68.953 68.868 -0.045 0.000 0.884 38 T HN 0.471 nan 8.240 nan 0.000 0.457 39 V N 1.891 121.800 119.914 -0.008 0.000 2.932 39 V HA 0.634 4.754 4.120 -0.000 0.000 0.307 39 V C -1.098 174.997 176.094 0.001 0.000 1.147 39 V CA -1.179 61.127 62.300 0.008 0.000 0.951 39 V CB 2.339 34.166 31.823 0.007 0.000 1.031 39 V HN 0.354 nan 8.190 nan 0.000 0.426 40 V N 1.593 121.517 119.914 0.018 0.000 2.407 40 V HA 0.837 4.957 4.120 -0.000 0.000 0.291 40 V C -0.324 175.784 176.094 0.023 0.000 1.018 40 V CA -0.568 61.741 62.300 0.014 0.000 0.842 40 V CB 1.468 33.338 31.823 0.079 0.000 0.996 40 V HN 0.958 nan 8.190 nan 0.000 0.426 41 R N 2.257 122.752 120.500 -0.009 0.000 2.799 41 R HA 0.576 4.916 4.340 -0.000 0.000 0.270 41 R C -1.077 175.218 176.300 -0.009 0.000 1.010 41 R CA -0.358 55.745 56.100 0.005 0.000 0.916 41 R CB 2.470 32.773 30.300 0.006 0.000 1.228 41 R HN 0.790 nan 8.270 nan 0.000 0.469 42 T N 2.029 116.590 114.554 0.012 0.000 2.753 42 T HA 0.435 4.785 4.350 -0.000 0.000 0.297 42 T C -0.279 174.433 174.700 0.020 0.000 0.981 42 T CA -0.483 61.626 62.100 0.015 0.000 0.956 42 T CB -0.156 68.729 68.868 0.030 0.000 0.936 42 T HN 0.357 nan 8.240 nan 0.000 0.463 43 V N 3.458 123.387 119.914 0.024 0.000 2.630 43 V HA 0.878 4.998 4.120 -0.000 0.000 0.305 43 V C 0.472 176.590 176.094 0.041 0.000 1.046 43 V CA -0.823 61.496 62.300 0.032 0.000 0.934 43 V CB 1.258 33.102 31.823 0.035 0.000 1.003 43 V HN 0.917 nan 8.190 nan 0.000 0.451 44 T N 1.834 116.408 114.554 0.034 0.000 2.909 44 T HA 0.644 4.994 4.350 -0.000 0.000 0.289 44 T C -2.308 172.412 174.700 0.033 0.000 1.005 44 T CA -1.492 60.628 62.100 0.033 0.000 1.084 44 T CB 1.012 69.895 68.868 0.025 0.000 0.975 44 T HN 0.727 nan 8.240 nan 0.000 0.509 45 P HA 0.225 nan 4.420 nan 0.000 0.272 45 P C 0.752 178.061 177.300 0.015 0.000 1.240 45 P CA -0.775 62.339 63.100 0.024 0.000 0.791 45 P CB 0.601 32.315 31.700 0.024 0.000 0.978 46 K N 1.073 121.478 120.400 0.008 0.000 2.051 46 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 46 K C 1.496 178.099 176.600 0.006 0.000 0.966 46 K CA 0.996 57.286 56.287 0.005 0.000 1.004 46 K CB -0.231 32.268 32.500 -0.001 0.000 1.081 46 K HN 0.184 nan 8.250 nan 0.000 0.574 47 K N -0.029 120.373 120.400 0.003 0.000 2.312 47 K HA 0.097 4.417 4.320 -0.000 0.000 0.223 47 K C -1.372 175.231 176.600 0.005 0.000 1.043 47 K CA 0.626 56.916 56.287 0.004 0.000 0.981 47 K CB -1.091 31.410 32.500 0.002 0.000 1.142 47 K HN 0.358 nan 8.250 nan 0.000 0.463 48 P HA 0.025 nan 4.420 nan 0.000 0.269 48 P C -1.049 176.254 177.300 0.006 0.000 1.376 48 P CA 0.522 63.624 63.100 0.004 0.000 0.775 48 P CB -0.529 31.173 31.700 0.003 0.000 1.345 49 N N -0.855 117.849 118.700 0.008 0.000 2.229 49 N HA 0.400 5.140 4.740 -0.000 0.000 0.298 49 N C -1.333 174.186 175.510 0.015 0.000 1.114 49 N CA -0.584 52.473 53.050 0.011 0.000 0.776 49 N CB 1.803 40.295 38.487 0.009 0.000 1.501 49 N HN -0.180 nan 8.380 nan 0.000 0.474 50 S N 0.800 116.512 115.700 0.019 0.000 2.575 50 S HA 0.886 5.356 4.470 -0.000 0.000 0.278 50 S C -1.438 173.180 174.600 0.030 0.000 1.139 50 S CA -0.176 58.037 58.200 0.023 0.000 0.954 50 S CB 1.280 64.491 63.200 0.019 0.000 1.054 50 S HN 0.837 nan 8.310 nan 0.000 0.483 51 A N 3.395 126.236 122.820 0.034 0.000 2.351 51 A HA 0.516 4.836 4.320 -0.000 0.000 0.296 51 A C -2.314 175.298 177.584 0.046 0.000 1.028 51 A CA -0.719 51.343 52.037 0.043 0.000 0.575 51 A CB 0.156 19.189 19.000 0.054 0.000 1.461 51 A HN 0.802 nan 8.150 nan 0.000 0.589 52 L N 1.014 122.269 121.223 0.053 0.000 2.408 52 L HA 0.426 4.766 4.340 -0.000 0.000 0.257 52 L C -0.388 176.519 176.870 0.061 0.000 1.053 52 L CA -0.672 54.199 54.840 0.050 0.000 0.922 52 L CB 1.094 43.179 42.059 0.042 0.000 1.261 52 L HN 0.618 nan 8.230 nan 0.000 0.458 53 R N 1.675 122.224 120.500 0.083 0.000 2.347 53 R HA 0.158 4.498 4.340 -0.000 0.000 0.304 53 R C -0.261 176.034 176.300 -0.009 0.000 1.072 53 R CA -0.358 55.816 56.100 0.123 0.000 0.980 53 R CB 0.174 30.638 30.300 0.274 0.000 0.986 53 R HN 0.109 nan 8.270 nan 0.000 0.448 54 K N 2.810 123.104 120.400 -0.178 0.000 2.278 54 K HA 0.145 4.465 4.320 -0.000 0.000 0.289 54 K C -0.248 176.039 176.600 -0.521 0.000 1.080 54 K CA -0.176 55.909 56.287 -0.336 0.000 0.934 54 K CB 0.151 32.398 32.500 -0.421 0.000 1.093 54 K HN 0.454 nan 8.250 nan 0.000 0.459 55 V N -0.822 118.924 119.914 -0.280 0.000 3.204 55 V HA 0.985 5.105 4.120 -0.000 0.000 0.316 55 V C -0.430 175.570 176.094 -0.157 0.000 1.160 55 V CA -1.319 60.858 62.300 -0.205 0.000 1.044 55 V CB 1.922 33.722 31.823 -0.037 0.000 1.136 55 V HN 0.536 nan 8.190 nan 0.000 0.455 56 A N 0.590 123.351 122.820 -0.098 0.000 2.589 56 A HA 0.738 5.058 4.320 -0.000 0.000 0.296 56 A C -0.997 176.565 177.584 -0.037 0.000 1.062 56 A CA -0.904 51.092 52.037 -0.069 0.000 0.686 56 A CB 1.589 20.535 19.000 -0.089 0.000 1.282 56 A HN 0.849 nan 8.150 nan 0.000 0.404 57 K N 0.930 121.313 120.400 -0.028 0.000 2.211 57 K HA 0.624 4.944 4.320 -0.000 0.000 0.275 57 K C -1.100 175.477 176.600 -0.038 0.000 1.024 57 K CA -0.509 55.764 56.287 -0.023 0.000 0.887 57 K CB 1.951 34.443 32.500 -0.013 0.000 1.084 57 K HN 0.391 nan 8.250 nan 0.000 0.463 58 V N 2.941 122.827 119.914 -0.046 0.000 2.540 58 V HA 0.303 4.423 4.120 -0.000 0.000 0.302 58 V C -0.363 175.702 176.094 -0.048 0.000 1.035 58 V CA -1.007 61.260 62.300 -0.055 0.000 0.873 58 V CB 1.578 33.364 31.823 -0.061 0.000 0.992 58 V HN 0.610 nan 8.190 nan 0.000 0.428 59 R N 4.789 125.258 120.500 -0.051 0.000 2.288 59 R HA 0.351 4.691 4.340 -0.000 0.000 0.330 59 R C -0.630 175.656 176.300 -0.024 0.000 1.069 59 R CA -0.125 55.955 56.100 -0.033 0.000 0.941 59 R CB -0.247 30.020 30.300 -0.055 0.000 0.998 59 R HN 0.519 nan 8.270 nan 0.000 0.452 60 L N 3.153 124.381 121.223 0.007 0.000 2.456 60 L HA 0.251 4.591 4.340 -0.000 0.000 0.257 60 L C 1.251 178.137 176.870 0.027 0.000 1.162 60 L CA 0.152 54.994 54.840 0.004 0.000 0.808 60 L CB 1.044 43.097 42.059 -0.010 0.000 1.136 60 L HN 0.822 nan 8.230 nan 0.000 0.466 61 T N -3.288 111.276 114.554 0.017 0.000 3.565 61 T HA 0.090 4.440 4.350 -0.000 0.000 0.248 61 T C 0.706 175.437 174.700 0.051 0.000 1.033 61 T CA 0.002 62.114 62.100 0.021 0.000 0.952 61 T CB -0.381 68.495 68.868 0.013 0.000 1.072 61 T HN 0.507 nan 8.240 nan 0.000 0.609 62 S N -0.498 115.262 115.700 0.100 0.000 2.993 62 S HA 0.532 5.002 4.470 -0.000 0.000 0.257 62 S C 1.588 176.324 174.600 0.227 0.000 0.997 62 S CA -0.337 57.975 58.200 0.188 0.000 1.191 62 S CB 0.630 63.974 63.200 0.240 0.000 1.143 62 S HN 0.835 nan 8.310 nan 0.000 0.655 63 G N 0.929 109.800 108.800 0.117 0.000 2.205 63 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.261 63 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.261 63 G C 0.164 175.056 174.900 -0.013 0.000 0.980 63 G CA 0.355 45.466 45.100 0.018 0.000 0.632 63 G HN 0.480 nan 8.290 nan 0.000 0.533 64 Y N -0.311 119.962 120.300 -0.045 0.000 2.296 64 Y HA 0.498 5.048 4.550 -0.000 0.000 0.396 64 Y C 1.812 177.674 175.900 -0.064 0.000 1.347 64 Y CA 0.651 58.717 58.100 -0.056 0.000 1.875 64 Y CB 0.228 38.639 38.460 -0.081 0.000 1.685 64 Y HN 0.193 nan 8.280 nan 0.000 0.642 65 E N -0.793 119.488 120.200 0.136 0.000 2.534 65 E HA 0.134 4.484 4.350 -0.000 0.000 0.179 65 E C -1.080 175.526 176.600 0.010 0.000 0.916 65 E CA 0.086 56.508 56.400 0.036 0.000 1.354 65 E CB 0.203 29.911 29.700 0.013 0.000 1.321 65 E HN 0.392 nan 8.360 nan 0.000 0.663 66 V N 1.655 121.579 119.914 0.016 0.000 3.005 66 V HA -0.063 4.057 4.120 -0.000 0.000 0.287 66 V C 0.562 176.635 176.094 -0.036 0.000 1.344 66 V CA 0.822 63.108 62.300 -0.023 0.000 1.410 66 V CB -0.151 31.567 31.823 -0.176 0.000 0.913 66 V HN 0.317 nan 8.190 nan 0.000 0.525 67 T N 1.838 116.412 114.554 0.033 0.000 2.856 67 T HA 0.768 5.118 4.350 -0.000 0.000 0.292 67 T C -0.070 174.681 174.700 0.085 0.000 0.980 67 T CA -0.013 62.111 62.100 0.039 0.000 1.091 67 T CB 1.335 70.233 68.868 0.049 0.000 0.936 67 T HN 1.892 nan 8.240 nan 0.000 0.503 68 A N 2.273 125.122 122.820 0.048 0.000 2.435 68 A HA 0.742 5.062 4.320 -0.000 0.000 0.296 68 A C -1.512 176.087 177.584 0.024 0.000 1.147 68 A CA -1.082 51.002 52.037 0.078 0.000 0.775 68 A CB 1.186 20.223 19.000 0.062 0.000 1.340 68 A HN 0.905 nan 8.150 nan 0.000 0.427 69 Y N -0.194 119.992 120.300 -0.189 0.000 2.457 69 Y HA 0.686 5.236 4.550 -0.000 0.000 0.333 69 Y C -0.512 175.259 175.900 -0.216 0.000 1.119 69 Y CA -0.737 57.200 58.100 -0.273 0.000 1.143 69 Y CB 1.342 39.487 38.460 -0.524 0.000 1.230 69 Y HN 0.479 nan 8.280 nan 0.000 0.469 70 I N 8.040 128.079 120.570 -0.885 0.000 2.371 70 I HA 0.315 4.485 4.170 -0.000 0.000 0.282 70 I C -2.291 173.465 176.117 -0.602 0.000 1.031 70 I CA -1.966 58.978 61.300 -0.594 0.000 1.180 70 I CB 1.081 38.703 38.000 -0.630 0.000 1.336 70 I HN 0.491 nan 8.210 nan 0.000 0.467 71 P HA 0.218 nan 4.420 nan 0.000 0.317 71 P C 0.616 177.898 177.300 -0.030 0.000 1.316 71 P CA 0.245 63.352 63.100 0.012 0.000 0.744 71 P CB 0.242 31.849 31.700 -0.155 0.000 1.521 72 G N -0.776 108.037 108.800 0.023 0.000 2.668 72 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.266 72 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.266 72 G C -0.969 174.045 174.900 0.189 0.000 1.328 72 G CA -0.256 45.004 45.100 0.267 0.000 0.911 72 G HN 0.567 nan 8.290 nan 0.000 0.567 73 E N 0.556 120.858 120.200 0.170 0.000 2.186 73 E HA 0.532 4.882 4.350 -0.000 0.000 0.255 73 E C 0.260 176.922 176.600 0.104 0.000 0.881 73 E CA -0.009 56.465 56.400 0.122 0.000 0.752 73 E CB 1.099 30.861 29.700 0.105 0.000 1.176 73 E HN 2.082 nan 8.360 nan 0.000 0.421 74 G N 3.420 112.293 108.800 0.121 0.000 2.907 74 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.686 74 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.686 74 G C -0.852 174.128 174.900 0.133 0.000 1.115 74 G CA -0.830 44.326 45.100 0.092 0.000 0.760 74 G HN 0.687 nan 8.290 nan 0.000 0.620 75 H N 0.279 119.340 119.070 -0.015 0.000 2.980 75 H HA 0.673 5.229 4.556 0.000 0.000 0.367 75 H C -0.024 175.297 175.328 -0.012 0.000 1.206 75 H CA -0.813 55.223 56.048 -0.020 0.000 1.126 75 H CB 1.694 31.429 29.762 -0.045 0.000 1.838 75 H HN 0.668 nan 8.280 nan 0.000 0.552 76 N N 2.118 120.846 118.700 0.046 0.000 2.671 76 N HA 0.147 4.887 4.740 -0.000 0.000 0.303 76 N C -0.933 174.616 175.510 0.065 0.000 1.351 76 N CA -0.343 52.709 53.050 0.004 0.000 0.991 76 N CB 0.028 38.525 38.487 0.017 0.000 1.307 76 N HN 0.451 nan 8.380 nan 0.000 0.512 77 L N 1.113 122.430 121.223 0.158 0.000 2.277 77 L HA 0.313 4.653 4.340 -0.000 0.000 0.284 77 L C 0.696 177.643 176.870 0.129 0.000 1.028 77 L CA -0.538 54.408 54.840 0.176 0.000 0.835 77 L CB 1.231 43.426 42.059 0.228 0.000 1.215 77 L HN 0.068 nan 8.230 nan 0.000 0.425 78 Q N 1.460 121.309 119.800 0.080 0.000 2.335 78 Q HA 0.071 4.411 4.340 -0.000 0.000 0.180 78 Q C 0.614 176.665 176.000 0.085 0.000 1.101 78 Q CA -0.388 55.457 55.803 0.070 0.000 1.165 78 Q CB 0.921 29.697 28.738 0.065 0.000 1.220 78 Q HN 0.483 nan 8.270 nan 0.000 0.626 79 E N -0.266 119.996 120.200 0.103 0.000 2.437 79 E HA -0.057 4.293 4.350 -0.000 0.000 0.189 79 E C -0.251 176.481 176.600 0.220 0.000 1.054 79 E CA 0.251 56.729 56.400 0.130 0.000 0.874 79 E CB 0.294 30.074 29.700 0.133 0.000 1.011 79 E HN 0.477 nan 8.360 nan 0.000 0.474 80 H N -1.626 117.450 119.070 0.010 0.000 3.334 80 H HA 0.219 4.775 4.556 0.000 0.000 0.256 80 H C -0.786 174.546 175.328 0.006 0.000 1.162 80 H CA -0.189 55.861 56.048 0.004 0.000 1.030 80 H CB 0.633 30.395 29.762 -0.000 0.000 2.151 80 H HN -0.112 nan 8.280 nan 0.000 0.742 81 S N 0.802 116.542 115.700 0.067 0.000 2.549 81 S HA 0.207 4.677 4.470 -0.000 0.000 0.279 81 S C 0.639 175.252 174.600 0.022 0.000 1.321 81 S CA -0.502 57.729 58.200 0.051 0.000 1.054 81 S CB 1.256 64.491 63.200 0.059 0.000 0.899 81 S HN 0.099 nan 8.310 nan 0.000 0.497 82 V N 3.151 123.080 119.914 0.026 0.000 3.566 82 V HA 0.407 4.527 4.120 -0.000 0.000 0.301 82 V C 0.556 176.709 176.094 0.098 0.000 1.105 82 V CA -0.083 62.219 62.300 0.004 0.000 1.142 82 V CB 0.630 32.418 31.823 -0.058 0.000 1.107 82 V HN 0.677 nan 8.190 nan 0.000 0.481 83 V N 1.216 121.238 119.914 0.180 0.000 3.216 83 V HA 0.332 4.452 4.120 -0.000 0.000 0.273 83 V C -1.361 174.923 176.094 0.317 0.000 1.664 83 V CA -0.510 61.925 62.300 0.226 0.000 1.021 83 V CB 2.223 34.096 31.823 0.083 0.000 1.250 83 V HN 0.699 nan 8.190 nan 0.000 0.463 84 L N 3.434 124.744 121.223 0.145 0.000 2.329 84 L HA 0.667 5.007 4.340 -0.000 0.000 0.279 84 L C -1.142 175.773 176.870 0.075 0.000 1.014 84 L CA -0.726 54.151 54.840 0.063 0.000 0.814 84 L CB 1.746 43.662 42.059 -0.240 0.000 1.257 84 L HN 0.556 nan 8.230 nan 0.000 0.424 85 I N 3.491 124.149 120.570 0.145 0.000 2.404 85 I HA 0.335 4.505 4.170 -0.000 0.000 0.293 85 I C 0.667 176.992 176.117 0.347 0.000 0.992 85 I CA 0.147 61.559 61.300 0.188 0.000 1.149 85 I CB 1.669 39.727 38.000 0.097 0.000 1.315 85 I HN 0.573 nan 8.210 nan 0.000 0.446 86 R N 4.093 124.810 120.500 0.361 0.000 2.102 86 R HA 0.499 4.839 4.340 -0.000 0.000 0.208 86 R C 0.241 176.670 176.300 0.215 0.000 1.131 86 R CA 0.628 56.974 56.100 0.410 0.000 1.054 86 R CB 0.254 30.768 30.300 0.356 0.000 0.954 86 R HN 0.848 nan 8.270 nan 0.000 0.465 87 G N -1.302 107.631 108.800 0.222 0.000 2.484 87 G HA2 0.306 4.266 3.960 -0.000 0.000 0.685 87 G HA3 0.306 4.266 3.960 -0.000 0.000 0.685 87 G C -0.487 174.421 174.900 0.013 0.000 1.294 87 G CA -0.535 44.591 45.100 0.043 0.000 0.879 87 G HN 0.739 nan 8.290 nan 0.000 0.646 88 G N 0.191 108.937 108.800 -0.089 0.000 3.224 88 G HA2 0.463 4.423 3.960 -0.000 0.000 0.684 88 G HA3 0.463 4.423 3.960 -0.000 0.000 0.684 88 G C 0.278 175.207 174.900 0.048 0.000 1.180 88 G CA 0.520 45.592 45.100 -0.047 0.000 1.099 88 G HN 2.269 nan 8.290 nan 0.000 0.476 89 R N -0.167 120.295 120.500 -0.063 0.000 3.371 89 R HA 0.446 4.786 4.340 -0.000 0.000 0.268 89 R C 0.264 176.567 176.300 0.004 0.000 1.028 89 R CA 0.672 56.738 56.100 -0.057 0.000 1.150 89 R CB 0.169 30.421 30.300 -0.080 0.000 1.064 89 R HN 0.910 nan 8.270 nan 0.000 0.503 90 V N -0.290 119.591 119.914 -0.055 0.000 2.939 90 V HA 0.096 4.216 4.120 -0.000 0.000 0.320 90 V C -0.795 175.248 176.094 -0.085 0.000 1.101 90 V CA -0.876 61.364 62.300 -0.100 0.000 1.345 90 V CB 0.607 32.280 31.823 -0.251 0.000 1.079 90 V HN 0.782 nan 8.190 nan 0.000 0.549 91 K N 2.318 122.683 120.400 -0.057 0.000 2.075 91 K HA -0.094 4.226 4.320 -0.000 0.000 0.246 91 K C 0.372 176.945 176.600 -0.044 0.000 1.293 91 K CA 1.689 57.950 56.287 -0.043 0.000 1.342 91 K CB -0.768 31.711 32.500 -0.035 0.000 0.820 91 K HN 0.722 nan 8.250 nan 0.000 0.436 92 D N 1.724 122.099 120.400 -0.042 0.000 2.092 92 D HA -0.011 4.629 4.640 -0.000 0.000 0.775 92 D C -0.877 175.411 176.300 -0.021 0.000 0.464 92 D CA -0.029 53.951 54.000 -0.033 0.000 1.291 92 D CB -0.295 40.475 40.800 -0.050 0.000 1.165 92 D HN 0.368 nan 8.370 nan 0.000 0.355 93 L N 2.019 123.226 121.223 -0.027 0.000 2.495 93 L HA 0.516 4.856 4.340 -0.000 0.000 0.248 93 L C -2.402 174.468 176.870 0.001 0.000 1.229 93 L CA -1.609 53.229 54.840 -0.003 0.000 0.942 93 L CB 1.325 43.390 42.059 0.010 0.000 1.242 93 L HN -0.165 nan 8.230 nan 0.000 0.484 94 P HA -0.011 nan 4.420 nan 0.000 0.257 94 P C 0.930 178.240 177.300 0.017 0.000 1.162 94 P CA 1.033 64.137 63.100 0.006 0.000 0.762 94 P CB 0.504 32.208 31.700 0.007 0.000 0.753 95 G N 1.224 110.037 108.800 0.021 0.000 2.135 95 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.183 95 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.183 95 G C -0.310 174.625 174.900 0.057 0.000 1.004 95 G CA -0.353 44.771 45.100 0.039 0.000 0.677 95 G HN 0.522 nan 8.290 nan 0.000 0.512 96 V N -0.449 119.490 119.914 0.041 0.000 2.638 96 V HA 0.753 4.873 4.120 -0.000 0.000 0.306 96 V C 0.429 176.528 176.094 0.008 0.000 1.052 96 V CA -0.911 61.425 62.300 0.059 0.000 0.885 96 V CB 1.840 33.683 31.823 0.033 0.000 0.999 96 V HN 0.299 nan 8.190 nan 0.000 0.424 97 R N 2.361 122.869 120.500 0.012 0.000 2.548 97 R HA 0.388 4.728 4.340 -0.000 0.000 0.449 97 R C -1.449 174.445 176.300 -0.676 0.000 0.928 97 R CA -0.195 55.724 56.100 -0.303 0.000 1.107 97 R CB 0.802 30.850 30.300 -0.420 0.000 1.557 97 R HN 0.701 nan 8.270 nan 0.000 0.584 98 Y N -1.208 119.108 120.300 0.027 0.000 2.571 98 Y HA 0.426 4.976 4.550 -0.000 0.000 0.341 98 Y C -0.276 175.652 175.900 0.047 0.000 1.076 98 Y CA -1.146 56.993 58.100 0.065 0.000 1.029 98 Y CB 1.469 39.949 38.460 0.032 0.000 1.308 98 Y HN -0.037 nan 8.280 nan 0.000 0.461 99 H N 1.190 120.376 119.070 0.194 0.000 2.572 99 H HA 0.587 5.143 4.556 -0.000 0.000 0.359 99 H C -0.872 174.532 175.328 0.125 0.000 1.134 99 H CA -0.703 55.437 56.048 0.152 0.000 1.187 99 H CB 1.550 31.368 29.762 0.093 0.000 1.597 99 H HN 0.503 nan 8.280 nan 0.000 0.524 100 I N 3.404 124.063 120.570 0.149 0.000 2.308 100 I HA 0.057 4.227 4.170 -0.000 0.000 0.293 100 I C -0.087 176.058 176.117 0.046 0.000 1.078 100 I CA -0.618 60.725 61.300 0.072 0.000 1.292 100 I CB 0.608 38.603 38.000 -0.008 0.000 1.423 100 I HN 0.276 nan 8.210 nan 0.000 0.493 101 V N 7.469 127.402 119.914 0.031 0.000 2.536 101 V HA -0.078 4.042 4.120 -0.000 0.000 0.287 101 V C 1.091 177.138 176.094 -0.080 0.000 0.979 101 V CA 0.195 62.467 62.300 -0.047 0.000 1.161 101 V CB -0.799 30.918 31.823 -0.177 0.000 0.915 101 V HN 0.588 nan 8.190 nan 0.000 0.467 102 R N 3.850 124.314 120.500 -0.061 0.000 2.537 102 R HA 0.309 4.649 4.340 -0.000 0.000 0.280 102 R C 1.358 177.624 176.300 -0.056 0.000 1.058 102 R CA 0.817 56.889 56.100 -0.047 0.000 1.057 102 R CB 0.399 30.681 30.300 -0.029 0.000 0.973 102 R HN 1.129 nan 8.270 nan 0.000 0.438 103 G N 0.913 109.687 108.800 -0.044 0.000 2.143 103 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.249 103 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.249 103 G C -0.222 174.615 174.900 -0.105 0.000 0.981 103 G CA 0.232 45.301 45.100 -0.052 0.000 0.665 103 G HN 0.430 nan 8.290 nan 0.000 0.528 104 V N -0.516 119.302 119.914 -0.160 0.000 2.864 104 V HA 0.767 4.887 4.120 -0.000 0.000 0.314 104 V C 1.134 177.117 176.094 -0.185 0.000 1.073 104 V CA -0.620 61.496 62.300 -0.306 0.000 0.956 104 V CB 1.262 32.734 31.823 -0.585 0.000 1.023 104 V HN 0.531 nan 8.190 nan 0.000 0.435 105 Y N 0.258 120.536 120.300 -0.036 0.000 2.845 105 Y HA -0.383 4.167 4.550 -0.000 0.000 0.468 105 Y C 1.367 177.260 175.900 -0.013 0.000 1.163 105 Y CA 1.112 59.198 58.100 -0.023 0.000 2.636 105 Y CB -0.797 37.647 38.460 -0.026 0.000 1.194 105 Y HN 0.612 nan 8.280 nan 0.000 0.626 106 D N 1.403 121.923 120.400 0.200 0.000 2.319 106 D HA 0.296 4.936 4.640 -0.000 0.000 0.230 106 D C 0.039 176.383 176.300 0.075 0.000 1.094 106 D CA 0.913 54.975 54.000 0.103 0.000 0.856 106 D CB -0.219 40.630 40.800 0.082 0.000 0.915 106 D HN 0.471 nan 8.370 nan 0.000 0.517 107 A N 0.694 123.552 122.820 0.064 0.000 2.276 107 A HA 0.639 4.959 4.320 -0.000 0.000 0.300 107 A C 0.245 177.837 177.584 0.014 0.000 1.235 107 A CA -0.431 51.623 52.037 0.028 0.000 0.867 107 A CB 0.710 19.707 19.000 -0.005 0.000 1.137 107 A HN 0.129 nan 8.150 nan 0.000 0.527 108 A N 2.401 125.237 122.820 0.026 0.000 2.294 108 A HA 0.794 5.114 4.320 -0.000 0.000 0.330 108 A C 0.817 178.418 177.584 0.028 0.000 1.133 108 A CA -0.010 52.041 52.037 0.023 0.000 0.836 108 A CB 0.532 19.549 19.000 0.029 0.000 1.190 108 A HN 1.565 nan 8.150 nan 0.000 0.492 109 G N -0.852 107.965 108.800 0.029 0.000 2.631 109 G HA2 0.449 4.409 3.960 -0.000 0.000 0.271 109 G HA3 0.449 4.409 3.960 -0.000 0.000 0.271 109 G C -0.294 174.647 174.900 0.067 0.000 1.302 109 G CA -0.098 45.030 45.100 0.047 0.000 1.002 109 G HN 1.104 nan 8.290 nan 0.000 0.519 110 V N 0.482 120.455 119.914 0.098 0.000 2.364 110 V HA 0.306 4.426 4.120 -0.000 0.000 0.272 110 V C 0.619 176.753 176.094 0.067 0.000 1.036 110 V CA -1.027 61.337 62.300 0.107 0.000 0.880 110 V CB 0.853 32.785 31.823 0.183 0.000 0.991 110 V HN 0.763 nan 8.190 nan 0.000 0.460 111 K N 3.001 123.431 120.400 0.049 0.000 2.319 111 K HA 0.045 4.365 4.320 -0.000 0.000 0.265 111 K C 0.110 176.726 176.600 0.026 0.000 1.000 111 K CA -0.025 56.281 56.287 0.031 0.000 0.943 111 K CB 0.230 32.743 32.500 0.022 0.000 0.950 111 K HN 0.812 nan 8.250 nan 0.000 0.485 112 D N 0.753 121.162 120.400 0.015 0.000 2.708 112 D HA -0.199 4.441 4.640 -0.000 0.000 0.236 112 D C -0.776 175.525 176.300 0.001 0.000 1.146 112 D CA 1.033 55.038 54.000 0.007 0.000 0.662 112 D CB -0.699 40.106 40.800 0.008 0.000 1.059 112 D HN 0.445 nan 8.370 nan 0.000 0.428 113 R N 0.405 120.904 120.500 -0.002 0.000 2.388 113 R HA 0.356 4.696 4.340 -0.000 0.000 0.314 113 R C 0.851 177.131 176.300 -0.032 0.000 0.959 113 R CA -0.568 55.517 56.100 -0.025 0.000 0.851 113 R CB 0.854 31.141 30.300 -0.022 0.000 1.168 113 R HN -0.087 nan 8.270 nan 0.000 0.472 114 K N 2.133 122.509 120.400 -0.041 0.000 2.313 114 K HA 0.173 4.493 4.320 -0.000 0.000 0.197 114 K C 0.640 177.211 176.600 -0.050 0.000 1.061 114 K CA -0.073 56.193 56.287 -0.035 0.000 0.980 114 K CB 0.213 32.697 32.500 -0.027 0.000 0.888 114 K HN 0.305 nan 8.250 nan 0.000 0.502 115 K N 1.738 122.093 120.400 -0.074 0.000 3.017 115 K HA 0.076 4.396 4.320 -0.000 0.000 0.359 115 K C 0.487 177.025 176.600 -0.104 0.000 1.033 115 K CA 0.373 56.607 56.287 -0.088 0.000 1.190 115 K CB -0.465 31.970 32.500 -0.108 0.000 1.083 115 K HN -0.100 nan 8.250 nan 0.000 0.470 116 S N 2.088 117.702 115.700 -0.142 0.000 2.714 116 S HA -0.021 4.449 4.470 -0.000 0.000 0.318 116 S C 1.085 175.608 174.600 -0.130 0.000 1.219 116 S CA 0.328 58.452 58.200 -0.127 0.000 1.175 116 S CB -0.128 62.980 63.200 -0.154 0.000 0.961 116 S HN 0.273 nan 8.310 nan 0.000 0.518 117 R N 1.555 122.033 120.500 -0.036 0.000 2.344 117 R HA 0.093 4.433 4.340 -0.000 0.000 0.209 117 R C 2.405 178.743 176.300 0.063 0.000 0.886 117 R CA 0.413 56.521 56.100 0.013 0.000 1.040 117 R CB -0.177 30.124 30.300 0.003 0.000 1.114 117 R HN 0.601 nan 8.270 nan 0.000 0.547 118 S N 1.521 117.253 115.700 0.052 0.000 2.353 118 S HA -0.120 4.350 4.470 -0.000 0.000 0.222 118 S C 0.685 175.343 174.600 0.095 0.000 1.035 118 S CA 1.270 59.503 58.200 0.056 0.000 1.025 118 S CB 0.085 63.311 63.200 0.043 0.000 0.902 118 S HN 0.153 nan 8.310 nan 0.000 0.440 119 K N -0.474 120.024 120.400 0.164 0.000 2.126 119 K HA 0.289 4.609 4.320 -0.000 0.000 0.257 119 K C -0.204 176.664 176.600 0.448 0.000 1.007 119 K CA -0.178 56.265 56.287 0.260 0.000 0.928 119 K CB 0.148 32.872 32.500 0.374 0.000 1.013 119 K HN 0.333 nan 8.250 nan 0.000 0.473 120 Y N -0.888 119.425 120.300 0.022 0.000 4.929 120 Y HA -0.228 4.322 4.550 0.000 0.000 0.253 120 Y C 0.788 176.694 175.900 0.009 0.000 0.946 120 Y CA 0.993 59.108 58.100 0.025 0.000 1.905 120 Y CB -2.456 36.021 38.460 0.029 0.000 1.400 120 Y HN 1.048 nan 8.280 nan 0.000 0.531 121 G N 1.477 110.354 108.800 0.128 0.000 2.479 121 G HA2 0.031 3.991 3.960 -0.000 0.000 0.200 121 G HA3 0.031 3.991 3.960 -0.000 0.000 0.200 121 G C -0.046 174.890 174.900 0.060 0.000 0.183 121 G CA 1.129 46.264 45.100 0.059 0.000 1.081 121 G HN 0.650 nan 8.290 nan 0.000 0.495 122 T N 3.617 118.199 114.554 0.047 0.000 2.932 122 T HA 0.437 4.787 4.350 -0.000 0.000 0.318 122 T C -0.275 174.435 174.700 0.017 0.000 1.265 122 T CA -1.094 61.026 62.100 0.034 0.000 1.036 122 T CB 1.682 70.573 68.868 0.038 0.000 1.209 122 T HN 0.510 nan 8.240 nan 0.000 0.484 123 K N 1.956 122.363 120.400 0.011 0.000 2.270 123 K HA 0.226 4.546 4.320 -0.000 0.000 0.276 123 K C 0.244 176.846 176.600 0.004 0.000 1.023 123 K CA -0.537 55.753 56.287 0.006 0.000 0.955 123 K CB 0.982 33.484 32.500 0.004 0.000 0.975 123 K HN 0.517 nan 8.250 nan 0.000 0.471 124 K N 5.184 125.585 120.400 0.001 0.000 2.237 124 K HA 0.050 4.370 4.320 -0.000 0.000 0.283 124 K C -1.788 174.812 176.600 -0.001 0.000 1.080 124 K CA -1.080 55.206 56.287 -0.001 0.000 0.965 124 K CB 0.047 32.546 32.500 -0.002 0.000 1.098 124 K HN 0.314 nan 8.250 nan 0.000 0.434 125 P HA -0.074 nan 4.420 nan 0.000 0.262 125 P C -0.928 176.371 177.300 -0.002 0.000 1.182 125 P CA -0.115 62.984 63.100 -0.001 0.000 0.761 125 P CB 0.690 32.389 31.700 -0.002 0.000 0.795 126 K N 3.543 123.942 120.400 -0.001 0.000 2.419 126 K HA -0.024 4.296 4.320 -0.000 0.000 0.282 126 K C 0.120 176.719 176.600 -0.002 0.000 1.056 126 K CA 0.491 56.777 56.287 -0.001 0.000 1.035 126 K CB -0.289 32.210 32.500 -0.001 0.000 0.921 126 K HN 0.346 nan 8.250 nan 0.000 0.472 127 E N 3.800 123.998 120.200 -0.003 0.000 1.800 127 E HA 0.020 4.370 4.350 -0.000 0.000 0.262 127 E C -0.371 176.228 176.600 -0.002 0.000 1.219 127 E CA -0.097 56.302 56.400 -0.003 0.000 1.051 127 E CB -0.068 29.630 29.700 -0.004 0.000 1.074 127 E HN 0.601 nan 8.360 nan 0.000 0.433 128 A N 2.996 125.814 122.820 -0.002 0.000 3.076 128 A HA 0.358 4.678 4.320 -0.000 0.000 0.269 128 A C 0.306 177.889 177.584 -0.002 0.000 1.916 128 A CA 0.596 52.632 52.037 -0.002 0.000 1.492 128 A CB -0.429 18.570 19.000 -0.001 0.000 1.000 128 A HN 0.565 nan 8.150 nan 0.000 0.615 129 A N 0.000 122.819 122.820 -0.002 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 nan 52.037 nan 0.000 0.836 129 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486