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 3i9d_1_O 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 0.270 114.823 114.554 -0.001 0.000 2.939 6 T HA -0.003 4.347 4.350 -0.000 0.000 0.312 6 T C 1.693 176.392 174.700 -0.001 0.000 1.064 6 T CA -0.356 61.743 62.100 -0.001 0.000 1.136 6 T CB 0.439 69.307 68.868 -0.001 0.000 1.035 6 T HN 0.213 nan 8.240 nan 0.000 0.538 7 I N 2.340 122.909 120.570 -0.001 0.000 2.182 7 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 7 I C 2.490 178.606 176.117 -0.001 0.000 1.073 7 I CA 1.916 63.216 61.300 -0.001 0.000 1.335 7 I CB -2.093 35.907 38.000 -0.001 0.000 1.031 7 I HN 0.806 nan 8.210 nan 0.000 0.420 8 N N 0.967 119.667 118.700 -0.001 0.000 2.007 8 N HA -0.240 4.500 4.740 -0.000 0.000 0.197 8 N C 1.842 177.352 175.510 -0.001 0.000 1.050 8 N CA 1.831 54.881 53.050 -0.001 0.000 0.856 8 N CB -0.200 38.286 38.487 -0.001 0.000 1.050 8 N HN 0.438 nan 8.380 nan 0.000 0.423 9 Q N -0.125 119.674 119.800 -0.001 0.000 2.118 9 Q HA -0.216 4.124 4.340 -0.000 0.000 0.211 9 Q C 2.222 178.221 176.000 -0.001 0.000 0.998 9 Q CA 1.602 57.404 55.803 -0.001 0.000 0.872 9 Q CB -0.490 28.247 28.738 -0.001 0.000 0.925 9 Q HN 0.473 nan 8.270 nan 0.000 0.414 10 L N 0.287 121.510 121.223 -0.001 0.000 2.079 10 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 10 L C 2.436 179.305 176.870 -0.001 0.000 1.081 10 L CA 0.785 55.624 54.840 -0.001 0.000 0.752 10 L CB -0.683 41.375 42.059 -0.001 0.000 0.896 10 L HN 0.099 nan 8.230 nan 0.000 0.433 11 V N 0.010 119.924 119.914 -0.001 0.000 2.295 11 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 11 V C 2.517 178.611 176.094 -0.001 0.000 1.049 11 V CA 1.919 64.218 62.300 -0.001 0.000 1.024 11 V CB -0.768 31.055 31.823 -0.001 0.000 0.648 11 V HN 0.475 nan 8.190 nan 0.000 0.447 12 R N 0.375 120.874 120.500 -0.001 0.000 2.040 12 R HA 0.018 4.358 4.340 -0.000 0.000 0.219 12 R C 2.367 178.666 176.300 -0.000 0.000 1.216 12 R CA 0.733 56.833 56.100 -0.000 0.000 0.952 12 R CB -0.642 29.658 30.300 -0.000 0.000 0.833 12 R HN 0.187 nan 8.270 nan 0.000 0.456 13 K N 0.468 120.868 120.400 -0.001 0.000 2.160 13 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 13 K C 0.865 177.465 176.600 -0.001 0.000 1.047 13 K CA 1.194 57.481 56.287 -0.001 0.000 0.930 13 K CB -0.783 31.717 32.500 -0.001 0.000 0.720 13 K HN 0.600 nan 8.250 nan 0.000 0.450 14 G N 0.011 108.811 108.800 -0.001 0.000 2.796 14 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.226 14 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.226 14 G C -1.041 173.858 174.900 -0.001 0.000 1.381 14 G CA -0.494 44.606 45.100 -0.001 0.000 0.867 14 G HN 0.096 nan 8.290 nan 0.000 0.552 15 R N 0.899 121.398 120.500 -0.001 0.000 2.312 15 R HA 0.275 4.615 4.340 -0.000 0.000 0.310 15 R C 0.648 176.948 176.300 -0.002 0.000 1.064 15 R CA -0.428 55.671 56.100 -0.001 0.000 0.983 15 R CB 0.890 31.189 30.300 -0.002 0.000 1.139 15 R HN 0.863 nan 8.270 nan 0.000 0.536 16 E N 2.927 123.126 120.200 -0.001 0.000 2.558 16 E HA -0.101 4.249 4.350 -0.000 0.000 0.255 16 E C -0.603 175.996 176.600 -0.002 0.000 0.968 16 E CA 0.327 56.726 56.400 -0.001 0.000 0.939 16 E CB 0.770 30.470 29.700 -0.001 0.000 0.921 16 E HN 0.232 nan 8.360 nan 0.000 0.477 17 K N 3.778 124.177 120.400 -0.002 0.000 2.185 17 K HA 0.085 4.405 4.320 -0.000 0.000 0.271 17 K C 1.173 177.772 176.600 -0.003 0.000 1.013 17 K CA -0.278 56.008 56.287 -0.002 0.000 0.943 17 K CB 1.148 33.647 32.500 -0.002 0.000 0.998 17 K HN 0.522 nan 8.250 nan 0.000 0.468 18 V N 1.224 121.136 119.914 -0.003 0.000 2.232 18 V HA -0.173 3.947 4.120 -0.000 0.000 0.241 18 V C 0.143 176.235 176.094 -0.003 0.000 1.036 18 V CA 0.720 63.018 62.300 -0.004 0.000 0.993 18 V CB -0.928 30.892 31.823 -0.005 0.000 0.639 18 V HN 1.057 nan 8.190 nan 0.000 0.459 19 R N 0.441 120.938 120.500 -0.004 0.000 2.318 19 R HA -0.066 4.274 4.340 -0.000 0.000 0.352 19 R C -0.274 176.024 176.300 -0.004 0.000 1.046 19 R CA 0.801 56.899 56.100 -0.003 0.000 0.745 19 R CB -1.297 29.002 30.300 -0.001 0.000 2.292 19 R HN 1.021 nan 8.270 nan 0.000 0.475 20 K N 1.611 122.007 120.400 -0.006 0.000 2.095 20 K HA 0.472 4.792 4.320 -0.000 0.000 0.252 20 K C -0.130 176.467 176.600 -0.006 0.000 0.977 20 K CA -0.404 55.879 56.287 -0.007 0.000 0.900 20 K CB 1.172 33.666 32.500 -0.011 0.000 1.060 20 K HN 0.008 nan 8.250 nan 0.000 0.449 21 K N 0.463 120.859 120.400 -0.006 0.000 2.118 21 K HA 0.157 4.477 4.320 -0.000 0.000 0.264 21 K C -0.285 176.309 176.600 -0.010 0.000 1.000 21 K CA -0.325 55.960 56.287 -0.004 0.000 0.929 21 K CB 1.051 33.551 32.500 0.001 0.000 1.021 21 K HN 0.660 nan 8.250 nan 0.000 0.463 22 S N 1.747 117.443 115.700 -0.007 0.000 2.443 22 S HA 0.023 4.493 4.470 -0.000 0.000 0.284 22 S C 0.252 174.837 174.600 -0.025 0.000 1.206 22 S CA -0.329 57.861 58.200 -0.015 0.000 1.074 22 S CB -0.025 63.171 63.200 -0.007 0.000 0.963 22 S HN 0.476 nan 8.310 nan 0.000 0.501 23 K N 3.174 123.546 120.400 -0.046 0.000 2.585 23 K HA 0.044 4.364 4.320 -0.000 0.000 0.194 23 K C -0.296 176.233 176.600 -0.119 0.000 1.037 23 K CA 0.377 56.620 56.287 -0.073 0.000 0.964 23 K CB -0.002 32.448 32.500 -0.084 0.000 0.787 23 K HN 0.398 nan 8.250 nan 0.000 0.488 24 V N 2.385 122.250 119.914 -0.081 0.000 2.637 24 V HA 0.091 4.211 4.120 -0.000 0.000 0.274 24 V C -2.551 173.587 176.094 0.074 0.000 1.004 24 V CA -1.213 61.039 62.300 -0.081 0.000 0.894 24 V CB 2.072 33.807 31.823 -0.147 0.000 1.046 24 V HN 0.030 nan 8.190 nan 0.000 0.467 25 P HA 0.213 nan 4.420 nan 0.000 0.226 25 P C 0.474 177.744 177.300 -0.050 0.000 1.783 25 P CA -0.071 63.057 63.100 0.048 0.000 0.980 25 P CB 0.744 32.473 31.700 0.049 0.000 1.967 26 A N 2.954 125.801 122.820 0.045 0.000 2.310 26 A HA 0.134 4.454 4.320 -0.000 0.000 0.230 26 A C 0.806 178.327 177.584 -0.106 0.000 1.294 26 A CA -0.247 51.772 52.037 -0.030 0.000 0.898 26 A CB -0.675 18.374 19.000 0.082 0.000 0.917 26 A HN 0.423 nan 8.150 nan 0.000 0.491 27 L N -1.063 120.068 121.223 -0.153 0.000 1.960 27 L HA -0.285 4.055 4.340 -0.000 0.000 0.402 27 L C 1.116 177.956 176.870 -0.050 0.000 1.002 27 L CA 1.850 56.622 54.840 -0.113 0.000 1.135 27 L CB -0.483 41.486 42.059 -0.152 0.000 0.118 27 L HN 0.866 nan 8.230 nan 0.000 0.480 28 K N 1.768 122.155 120.400 -0.022 0.000 3.185 28 K HA -0.230 4.090 4.320 -0.000 0.000 0.298 28 K C 0.906 177.494 176.600 -0.021 0.000 1.178 28 K CA 1.717 57.996 56.287 -0.012 0.000 0.882 28 K CB -1.476 31.020 32.500 -0.006 0.000 1.218 28 K HN 1.911 nan 8.250 nan 0.000 0.454 29 G N -0.198 108.586 108.800 -0.027 0.000 2.441 29 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.298 29 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.298 29 G C 0.183 175.053 174.900 -0.050 0.000 0.949 29 G CA 0.907 45.986 45.100 -0.034 0.000 1.072 29 G HN 0.862 nan 8.290 nan 0.000 0.512 30 A N 0.039 122.830 122.820 -0.049 0.000 2.322 30 A HA 0.766 5.086 4.320 -0.000 0.000 0.269 30 A C 0.052 177.556 177.584 -0.133 0.000 1.094 30 A CA -0.621 51.380 52.037 -0.060 0.000 0.807 30 A CB 0.669 19.657 19.000 -0.020 0.000 1.047 30 A HN 0.196 nan 8.150 nan 0.000 0.487 31 P HA -0.035 nan 4.420 nan 0.000 0.215 31 P C -0.338 176.484 177.300 -0.798 0.000 1.157 31 P CA 1.383 64.154 63.100 -0.548 0.000 0.868 31 P CB 0.016 31.395 31.700 -0.535 0.000 0.788 32 F N -3.065 116.894 119.950 0.015 0.000 2.675 32 F HA 0.643 5.170 4.527 -0.000 0.000 0.324 32 F C 0.163 175.974 175.800 0.019 0.000 1.106 32 F CA -1.029 56.982 58.000 0.019 0.000 0.970 32 F CB 1.402 40.407 39.000 0.009 0.000 1.385 32 F HN -0.498 nan 8.300 nan 0.000 0.489 33 R N 0.739 121.390 120.500 0.251 0.000 2.515 33 R HA 0.462 4.802 4.340 -0.000 0.000 0.278 33 R C -1.091 175.291 176.300 0.137 0.000 1.107 33 R CA -0.799 55.383 56.100 0.135 0.000 0.945 33 R CB 1.799 32.124 30.300 0.042 0.000 1.219 33 R HN 0.741 nan 8.270 nan 0.000 0.434 34 R N 1.765 122.351 120.500 0.142 0.000 2.734 34 R HA 0.503 4.843 4.340 -0.000 0.000 0.266 34 R C -0.576 175.763 176.300 0.065 0.000 1.044 34 R CA 0.897 57.090 56.100 0.154 0.000 1.128 34 R CB 0.680 31.030 30.300 0.082 0.000 1.010 34 R HN 0.766 nan 8.270 nan 0.000 0.461 35 G N 0.878 109.708 108.800 0.050 0.000 2.646 35 G HA2 0.480 4.440 3.960 -0.000 0.000 0.291 35 G HA3 0.480 4.440 3.960 -0.000 0.000 0.291 35 G C -1.897 172.995 174.900 -0.015 0.000 1.445 35 G CA -0.667 44.436 45.100 0.005 0.000 0.814 35 G HN 0.512 nan 8.290 nan 0.000 0.495 36 V N -0.268 119.627 119.914 -0.032 0.000 2.656 36 V HA 0.384 4.504 4.120 -0.000 0.000 0.307 36 V C 0.148 176.210 176.094 -0.054 0.000 1.051 36 V CA -0.857 61.416 62.300 -0.045 0.000 0.893 36 V CB 1.446 33.233 31.823 -0.060 0.000 0.999 36 V HN 1.037 nan 8.190 nan 0.000 0.426 37 C N 2.571 121.840 119.300 -0.051 0.000 2.593 37 C HA 0.384 4.844 4.460 -0.000 0.000 0.409 37 C C 1.812 176.735 174.990 -0.112 0.000 1.304 37 C CA 0.172 59.155 59.018 -0.057 0.000 2.007 37 C CB 0.260 27.984 27.740 -0.026 0.000 2.614 37 C HN 1.041 nan 8.230 nan 0.000 0.585 38 T N 1.132 115.630 114.554 -0.093 0.000 3.038 38 T HA 0.195 4.545 4.350 -0.000 0.000 0.244 38 T C 0.290 174.946 174.700 -0.073 0.000 1.016 38 T CA 0.698 62.728 62.100 -0.117 0.000 1.098 38 T CB 0.202 69.020 68.868 -0.083 0.000 0.954 38 T HN 0.549 nan 8.240 nan 0.000 0.469 39 V N 1.428 121.318 119.914 -0.040 0.000 2.925 39 V HA 0.613 4.733 4.120 -0.000 0.000 0.311 39 V C -0.970 175.120 176.094 -0.007 0.000 1.104 39 V CA -0.855 61.435 62.300 -0.016 0.000 0.954 39 V CB 2.364 34.181 31.823 -0.010 0.000 1.022 39 V HN 0.001 nan 8.190 nan 0.000 0.427 40 V N 4.539 124.459 119.914 0.010 0.000 2.383 40 V HA 0.399 4.519 4.120 -0.000 0.000 0.261 40 V C 0.392 176.502 176.094 0.026 0.000 0.987 40 V CA -0.563 61.748 62.300 0.019 0.000 0.853 40 V CB 0.408 32.270 31.823 0.065 0.000 1.095 40 V HN 0.901 nan 8.190 nan 0.000 0.461 41 R N 1.386 121.890 120.500 0.007 0.000 2.465 41 R HA 0.818 5.158 4.340 -0.000 0.000 0.198 41 R C 0.033 176.336 176.300 0.004 0.000 1.188 41 R CA -0.197 55.911 56.100 0.013 0.000 1.080 41 R CB 0.392 30.700 30.300 0.013 0.000 1.862 41 R HN 0.532 nan 8.270 nan 0.000 0.517 42 T N -1.842 112.719 114.554 0.012 0.000 3.291 42 T HA 0.427 4.777 4.350 -0.000 0.000 0.344 42 T C -0.521 174.194 174.700 0.025 0.000 1.293 42 T CA -0.957 61.152 62.100 0.015 0.000 1.108 42 T CB 1.142 70.025 68.868 0.025 0.000 1.231 42 T HN 0.514 nan 8.240 nan 0.000 0.474 43 V N 0.002 119.937 119.914 0.035 0.000 3.103 43 V HA 0.999 5.119 4.120 -0.000 0.000 0.318 43 V C 0.038 176.152 176.094 0.034 0.000 1.114 43 V CA -0.748 61.571 62.300 0.033 0.000 1.020 43 V CB 1.637 33.480 31.823 0.033 0.000 1.085 43 V HN 1.290 nan 8.190 nan 0.000 0.446 44 T N 0.155 114.724 114.554 0.025 0.000 2.795 44 T HA 0.701 5.051 4.350 -0.000 0.000 0.282 44 T C -2.524 172.184 174.700 0.014 0.000 0.980 44 T CA -1.684 60.429 62.100 0.021 0.000 1.012 44 T CB 0.845 69.724 68.868 0.017 0.000 0.936 44 T HN 0.773 nan 8.240 nan 0.000 0.457 45 P HA 0.174 nan 4.420 nan 0.000 0.270 45 P C 0.329 177.628 177.300 -0.002 0.000 1.221 45 P CA -0.636 62.464 63.100 -0.001 0.000 0.788 45 P CB 0.583 32.282 31.700 -0.001 0.000 0.904 46 K N 1.080 121.475 120.400 -0.008 0.000 2.614 46 K HA 0.138 4.458 4.320 -0.000 0.000 0.275 46 K C 0.096 176.693 176.600 -0.004 0.000 1.055 46 K CA -0.339 55.944 56.287 -0.007 0.000 0.961 46 K CB 0.164 32.657 32.500 -0.011 0.000 1.220 46 K HN 0.478 nan 8.250 nan 0.000 0.491 47 K N 0.216 120.614 120.400 -0.004 0.000 2.345 47 K HA 0.458 4.778 4.320 -0.000 0.000 0.255 47 K C -2.484 174.114 176.600 -0.003 0.000 0.934 47 K CA -1.222 55.064 56.287 -0.002 0.000 0.801 47 K CB 2.278 34.778 32.500 -0.000 0.000 1.137 47 K HN 0.565 nan 8.250 nan 0.000 0.424 48 P HA -0.022 nan 4.420 nan 0.000 0.535 48 P C -1.567 175.733 177.300 -0.000 0.000 0.654 48 P CA -0.216 62.883 63.100 -0.001 0.000 2.509 48 P CB -0.629 31.069 31.700 -0.003 0.000 1.141 49 N N -0.521 118.179 118.700 -0.000 0.000 2.321 49 N HA 0.672 5.412 4.740 -0.000 0.000 0.290 49 N C -1.522 173.990 175.510 0.005 0.000 1.212 49 N CA -0.646 52.405 53.050 0.002 0.000 0.767 49 N CB 2.084 40.569 38.487 -0.002 0.000 1.494 49 N HN -0.108 nan 8.380 nan 0.000 0.479 50 S N 0.383 116.088 115.700 0.009 0.000 2.533 50 S HA 0.877 5.347 4.470 -0.000 0.000 0.271 50 S C -1.742 172.869 174.600 0.018 0.000 1.143 50 S CA -0.138 58.069 58.200 0.012 0.000 0.891 50 S CB 1.354 64.561 63.200 0.012 0.000 1.105 50 S HN 0.883 nan 8.310 nan 0.000 0.468 51 A N 2.689 125.522 122.820 0.023 0.000 2.330 51 A HA 0.510 4.830 4.320 -0.000 0.000 0.294 51 A C -2.390 175.215 177.584 0.035 0.000 1.004 51 A CA -0.722 51.333 52.037 0.031 0.000 0.569 51 A CB -0.004 19.019 19.000 0.038 0.000 1.464 51 A HN 0.910 nan 8.150 nan 0.000 0.565 52 L N 1.000 122.249 121.223 0.043 0.000 2.457 52 L HA 0.427 4.767 4.340 -0.000 0.000 0.252 52 L C -0.063 176.843 176.870 0.059 0.000 1.132 52 L CA -0.601 54.266 54.840 0.045 0.000 0.938 52 L CB 1.020 43.101 42.059 0.036 0.000 1.246 52 L HN 0.636 nan 8.230 nan 0.000 0.476 53 R N 1.421 121.971 120.500 0.084 0.000 2.585 53 R HA 0.108 4.448 4.340 -0.000 0.000 0.275 53 R C -0.274 176.072 176.300 0.076 0.000 1.018 53 R CA -0.025 56.164 56.100 0.150 0.000 1.072 53 R CB 0.051 30.498 30.300 0.244 0.000 0.953 53 R HN 0.065 nan 8.270 nan 0.000 0.419 54 K N 2.339 122.718 120.400 -0.035 0.000 2.285 54 K HA 0.284 4.604 4.320 -0.000 0.000 0.286 54 K C -0.445 175.971 176.600 -0.305 0.000 1.072 54 K CA -0.372 55.785 56.287 -0.217 0.000 0.913 54 K CB 0.761 33.020 32.500 -0.401 0.000 1.067 54 K HN 0.448 nan 8.250 nan 0.000 0.479 55 V N -0.978 118.835 119.914 -0.169 0.000 3.155 55 V HA 0.979 5.099 4.120 -0.000 0.000 0.313 55 V C -0.693 175.329 176.094 -0.119 0.000 1.162 55 V CA -1.460 60.770 62.300 -0.117 0.000 1.048 55 V CB 2.002 33.833 31.823 0.014 0.000 1.092 55 V HN 0.602 nan 8.190 nan 0.000 0.447 56 A N 0.968 123.742 122.820 -0.077 0.000 2.427 56 A HA 0.749 5.069 4.320 -0.000 0.000 0.298 56 A C -0.740 176.831 177.584 -0.022 0.000 1.036 56 A CA -0.721 51.283 52.037 -0.054 0.000 0.701 56 A CB 1.805 20.763 19.000 -0.070 0.000 1.250 56 A HN 0.673 nan 8.150 nan 0.000 0.412 57 K N 1.753 122.143 120.400 -0.017 0.000 2.248 57 K HA 0.536 4.856 4.320 -0.000 0.000 0.281 57 K C -1.101 175.484 176.600 -0.025 0.000 1.054 57 K CA -0.088 56.192 56.287 -0.012 0.000 0.903 57 K CB 1.272 33.766 32.500 -0.010 0.000 1.077 57 K HN 0.485 nan 8.250 nan 0.000 0.474 58 V N 4.356 124.253 119.914 -0.027 0.000 2.483 58 V HA 0.311 4.431 4.120 -0.000 0.000 0.297 58 V C -0.058 176.015 176.094 -0.035 0.000 1.027 58 V CA -1.047 61.231 62.300 -0.036 0.000 0.855 58 V CB 1.611 33.411 31.823 -0.038 0.000 0.995 58 V HN 0.591 nan 8.190 nan 0.000 0.424 59 R N 5.072 125.552 120.500 -0.033 0.000 2.220 59 R HA 0.576 4.916 4.340 -0.000 0.000 0.340 59 R C -0.392 175.898 176.300 -0.017 0.000 1.076 59 R CA -0.215 55.873 56.100 -0.019 0.000 0.920 59 R CB 0.162 30.443 30.300 -0.032 0.000 1.062 59 R HN 0.772 nan 8.270 nan 0.000 0.469 60 L N 1.299 122.519 121.223 -0.005 0.000 2.397 60 L HA 0.641 4.981 4.340 -0.000 0.000 0.266 60 L C 1.519 178.398 176.870 0.015 0.000 1.040 60 L CA -0.673 54.162 54.840 -0.009 0.000 0.800 60 L CB 0.654 42.689 42.059 -0.040 0.000 1.324 60 L HN 0.635 nan 8.230 nan 0.000 0.469 61 T N -2.355 112.205 114.554 0.009 0.000 2.564 61 T HA -0.253 4.097 4.350 -0.000 0.000 0.264 61 T C 1.378 176.109 174.700 0.051 0.000 1.100 61 T CA 2.020 64.133 62.100 0.020 0.000 1.171 61 T CB -1.585 67.292 68.868 0.016 0.000 0.863 61 T HN 0.727 nan 8.240 nan 0.000 0.430 62 S N 1.622 117.364 115.700 0.069 0.000 2.951 62 S HA 0.296 4.766 4.470 -0.000 0.000 0.246 62 S C 1.912 176.682 174.600 0.282 0.000 0.999 62 S CA 0.497 58.797 58.200 0.166 0.000 1.051 62 S CB -1.570 61.698 63.200 0.114 0.000 0.815 62 S HN 1.198 nan 8.310 nan 0.000 0.540 63 G N -0.136 108.747 108.800 0.139 0.000 2.284 63 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.268 63 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.268 63 G C 0.324 175.270 174.900 0.077 0.000 0.980 63 G CA 0.968 46.113 45.100 0.076 0.000 0.631 63 G HN 0.571 nan 8.290 nan 0.000 0.548 64 Y N -0.043 120.239 120.300 -0.031 0.000 2.390 64 Y HA 0.492 5.042 4.550 -0.000 0.000 0.428 64 Y C 1.306 177.177 175.900 -0.049 0.000 1.338 64 Y CA 0.492 58.569 58.100 -0.038 0.000 1.977 64 Y CB 0.304 38.732 38.460 -0.053 0.000 1.730 64 Y HN 0.306 nan 8.280 nan 0.000 0.674 65 E N 0.264 120.564 120.200 0.166 0.000 3.064 65 E HA 0.357 4.707 4.350 -0.000 0.000 0.362 65 E C -2.060 174.563 176.600 0.037 0.000 1.042 65 E CA -0.227 56.204 56.400 0.051 0.000 0.686 65 E CB -0.065 29.649 29.700 0.023 0.000 1.368 65 E HN 0.411 nan 8.360 nan 0.000 0.437 66 V N 0.298 120.199 119.914 -0.022 0.000 3.193 66 V HA 0.793 4.913 4.120 -0.000 0.000 0.320 66 V C 0.432 176.528 176.094 0.004 0.000 1.112 66 V CA -0.142 62.151 62.300 -0.012 0.000 1.026 66 V CB 1.475 33.216 31.823 -0.137 0.000 1.128 66 V HN 0.588 nan 8.190 nan 0.000 0.452 67 T N -0.452 114.140 114.554 0.064 0.000 2.799 67 T HA 0.837 5.187 4.350 -0.000 0.000 0.286 67 T C -0.214 174.549 174.700 0.104 0.000 0.973 67 T CA 0.125 62.263 62.100 0.065 0.000 1.035 67 T CB 1.037 69.948 68.868 0.072 0.000 0.932 67 T HN 1.739 nan 8.240 nan 0.000 0.469 68 A N 2.678 125.538 122.820 0.067 0.000 2.423 68 A HA 0.727 5.047 4.320 -0.000 0.000 0.304 68 A C -1.526 176.089 177.584 0.052 0.000 1.104 68 A CA -1.011 51.080 52.037 0.090 0.000 0.757 68 A CB 1.276 20.309 19.000 0.055 0.000 1.313 68 A HN 0.901 nan 8.150 nan 0.000 0.423 69 Y N 0.522 120.736 120.300 -0.144 0.000 2.387 69 Y HA 0.675 5.225 4.550 -0.000 0.000 0.330 69 Y C -0.334 175.404 175.900 -0.271 0.000 1.133 69 Y CA -0.982 56.958 58.100 -0.267 0.000 1.152 69 Y CB 1.314 39.485 38.460 -0.482 0.000 1.215 69 Y HN 0.517 nan 8.280 nan 0.000 0.466 70 I N 6.652 126.653 120.570 -0.948 0.000 2.464 70 I HA 0.396 4.566 4.170 -0.000 0.000 0.277 70 I C -2.666 172.971 176.117 -0.801 0.000 1.040 70 I CA -2.078 58.826 61.300 -0.659 0.000 1.153 70 I CB 0.821 38.494 38.000 -0.545 0.000 1.274 70 I HN 0.403 nan 8.210 nan 0.000 0.469 71 P HA 0.367 nan 4.420 nan 0.000 0.273 71 P C 0.395 177.582 177.300 -0.189 0.000 1.250 71 P CA 0.364 63.333 63.100 -0.219 0.000 0.793 71 P CB 0.650 32.262 31.700 -0.146 0.000 1.011 72 G N -0.208 108.578 108.800 -0.025 0.000 2.712 72 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 72 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 72 G C -1.066 173.905 174.900 0.119 0.000 1.321 72 G CA -0.805 44.400 45.100 0.175 0.000 0.813 72 G HN 0.504 nan 8.290 nan 0.000 0.599 73 E N 0.497 120.784 120.200 0.144 0.000 2.105 73 E HA 0.515 4.865 4.350 -0.000 0.000 0.285 73 E C 0.707 177.359 176.600 0.086 0.000 1.055 73 E CA 0.963 57.423 56.400 0.099 0.000 0.843 73 E CB 0.819 30.571 29.700 0.087 0.000 1.067 73 E HN 2.145 nan 8.360 nan 0.000 0.398 74 G N 3.430 112.287 108.800 0.096 0.000 3.295 74 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 74 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 74 G C -0.459 174.512 174.900 0.119 0.000 0.958 74 G CA -0.305 44.850 45.100 0.093 0.000 0.787 74 G HN 0.661 nan 8.290 nan 0.000 0.523 75 H N 0.553 119.602 119.070 -0.036 0.000 3.513 75 H HA 0.809 5.365 4.556 -0.000 0.000 0.278 75 H C 0.433 175.745 175.328 -0.027 0.000 1.683 75 H CA -0.401 55.622 56.048 -0.043 0.000 1.552 75 H CB 1.387 31.103 29.762 -0.078 0.000 1.474 75 H HN 1.013 nan 8.280 nan 0.000 0.870 76 N N 0.368 119.025 118.700 -0.071 0.000 2.635 76 N HA 0.168 4.908 4.740 -0.000 0.000 0.252 76 N C -1.519 173.988 175.510 -0.006 0.000 1.589 76 N CA -0.199 52.780 53.050 -0.117 0.000 0.828 76 N CB -0.248 38.213 38.487 -0.044 0.000 1.403 76 N HN 0.438 nan 8.380 nan 0.000 0.518 77 L N 0.202 121.472 121.223 0.079 0.000 2.342 77 L HA 0.552 4.892 4.340 -0.000 0.000 0.271 77 L C 0.189 177.107 176.870 0.080 0.000 1.008 77 L CA -0.622 54.291 54.840 0.122 0.000 0.818 77 L CB 2.159 44.330 42.059 0.186 0.000 1.296 77 L HN 0.133 nan 8.230 nan 0.000 0.427 78 Q N 0.214 120.053 119.800 0.065 0.000 2.962 78 Q HA 0.212 4.552 4.340 -0.000 0.000 0.282 78 Q C 0.071 176.116 176.000 0.076 0.000 1.058 78 Q CA -0.786 55.056 55.803 0.065 0.000 0.854 78 Q CB 1.744 30.519 28.738 0.062 0.000 1.441 78 Q HN 0.570 nan 8.270 nan 0.000 0.497 79 E N -0.347 119.919 120.200 0.110 0.000 2.515 79 E HA -0.157 4.193 4.350 -0.000 0.000 0.201 79 E C 0.069 176.678 176.600 0.015 0.000 1.071 79 E CA 0.951 57.409 56.400 0.096 0.000 0.880 79 E CB 0.244 30.046 29.700 0.169 0.000 0.828 79 E HN 0.443 nan 8.360 nan 0.000 0.540 80 H N -1.856 117.215 119.070 0.001 0.000 3.540 80 H HA 0.206 4.762 4.556 -0.000 0.000 0.259 80 H C -0.297 175.026 175.328 -0.007 0.000 1.197 80 H CA -0.066 55.979 56.048 -0.005 0.000 1.136 80 H CB 0.816 30.573 29.762 -0.009 0.000 1.605 80 H HN -0.071 nan 8.280 nan 0.000 0.657 81 S N 0.842 116.591 115.700 0.082 0.000 2.558 81 S HA 0.140 4.610 4.470 -0.000 0.000 0.287 81 S C 0.418 175.034 174.600 0.026 0.000 1.321 81 S CA -0.354 57.879 58.200 0.054 0.000 1.048 81 S CB 1.234 64.468 63.200 0.056 0.000 0.844 81 S HN 0.041 nan 8.310 nan 0.000 0.512 82 V N 2.898 122.823 119.914 0.018 0.000 2.439 82 V HA 0.590 4.710 4.120 -0.000 0.000 0.282 82 V C 0.297 176.457 176.094 0.111 0.000 1.039 82 V CA -0.449 61.836 62.300 -0.026 0.000 0.913 82 V CB 1.248 32.959 31.823 -0.186 0.000 0.983 82 V HN 0.705 nan 8.190 nan 0.000 0.460 83 V N 5.496 125.505 119.914 0.158 0.000 3.158 83 V HA 0.729 4.849 4.120 -0.000 0.000 0.311 83 V C -1.583 174.721 176.094 0.350 0.000 1.181 83 V CA -0.848 61.599 62.300 0.244 0.000 1.054 83 V CB 2.479 34.357 31.823 0.091 0.000 1.085 83 V HN 0.701 nan 8.190 nan 0.000 0.446 84 L N 3.011 124.321 121.223 0.146 0.000 2.404 84 L HA 0.633 4.973 4.340 -0.000 0.000 0.272 84 L C -0.719 176.173 176.870 0.036 0.000 0.980 84 L CA -0.123 54.749 54.840 0.053 0.000 0.836 84 L CB 1.351 43.257 42.059 -0.257 0.000 1.238 84 L HN 0.670 nan 8.230 nan 0.000 0.408 85 I N 4.530 125.163 120.570 0.105 0.000 2.441 85 I HA 0.303 4.473 4.170 -0.000 0.000 0.287 85 I C 1.149 177.449 176.117 0.305 0.000 1.049 85 I CA 0.640 62.028 61.300 0.146 0.000 1.381 85 I CB 0.789 38.828 38.000 0.065 0.000 1.409 85 I HN 0.805 nan 8.210 nan 0.000 0.523 86 R N 5.007 125.709 120.500 0.336 0.000 2.257 86 R HA 0.333 4.673 4.340 -0.000 0.000 0.195 86 R C 0.346 176.823 176.300 0.295 0.000 0.921 86 R CA 0.588 56.967 56.100 0.464 0.000 1.069 86 R CB 0.218 30.745 30.300 0.378 0.000 1.115 86 R HN 0.889 nan 8.270 nan 0.000 0.571 87 G N -0.387 108.597 108.800 0.308 0.000 3.295 87 G HA2 0.169 4.129 3.960 -0.000 0.000 0.686 87 G HA3 0.169 4.129 3.960 -0.000 0.000 0.686 87 G C -0.210 174.718 174.900 0.047 0.000 0.958 87 G CA -0.344 44.875 45.100 0.198 0.000 0.787 87 G HN 0.690 nan 8.290 nan 0.000 0.523 88 G N 1.480 110.274 108.800 -0.009 0.000 1.980 88 G HA2 0.647 4.607 3.960 -0.000 0.000 0.198 88 G HA3 0.647 4.607 3.960 -0.000 0.000 0.198 88 G C -0.327 174.601 174.900 0.047 0.000 1.587 88 G CA 0.325 45.374 45.100 -0.084 0.000 0.975 88 G HN 1.982 nan 8.290 nan 0.000 0.682 89 R N 0.190 120.667 120.500 -0.038 0.000 2.583 89 R HA 0.780 5.120 4.340 -0.000 0.000 0.268 89 R C -0.437 175.873 176.300 0.018 0.000 1.101 89 R CA -0.786 55.311 56.100 -0.006 0.000 1.180 89 R CB 0.829 31.079 30.300 -0.083 0.000 1.128 89 R HN 0.440 nan 8.270 nan 0.000 0.568 90 V N 1.986 121.882 119.914 -0.029 0.000 2.357 90 V HA 0.218 4.338 4.120 -0.000 0.000 0.284 90 V C 1.010 177.056 176.094 -0.081 0.000 1.018 90 V CA -0.747 61.497 62.300 -0.094 0.000 0.841 90 V CB 1.126 32.797 31.823 -0.254 0.000 0.991 90 V HN 0.902 nan 8.190 nan 0.000 0.437 91 K N 2.877 123.238 120.400 -0.066 0.000 2.280 91 K HA -0.158 4.162 4.320 -0.000 0.000 0.202 91 K C 1.240 177.809 176.600 -0.051 0.000 1.047 91 K CA 1.679 57.936 56.287 -0.051 0.000 0.942 91 K CB 0.057 32.532 32.500 -0.041 0.000 0.739 91 K HN 0.696 nan 8.250 nan 0.000 0.457 92 D N -0.429 119.929 120.400 -0.070 0.000 2.249 92 D HA 0.028 4.668 4.640 -0.000 0.000 0.205 92 D C -0.166 176.103 176.300 -0.053 0.000 0.962 92 D CA 0.738 54.702 54.000 -0.060 0.000 0.860 92 D CB 0.294 41.051 40.800 -0.071 0.000 0.955 92 D HN 0.153 nan 8.370 nan 0.000 0.505 93 L N 1.543 122.724 121.223 -0.069 0.000 2.504 93 L HA 0.368 4.708 4.340 -0.000 0.000 0.249 93 L C -2.343 174.514 176.870 -0.022 0.000 1.120 93 L CA -1.800 53.015 54.840 -0.041 0.000 0.997 93 L CB 1.111 43.140 42.059 -0.050 0.000 1.349 93 L HN -0.328 nan 8.230 nan 0.000 0.439 94 P HA 0.054 nan 4.420 nan 0.000 0.261 94 P C 0.883 178.189 177.300 0.009 0.000 1.183 94 P CA 0.920 64.017 63.100 -0.005 0.000 0.761 94 P CB 1.069 32.767 31.700 -0.003 0.000 0.785 95 G N 1.693 110.504 108.800 0.017 0.000 2.981 95 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.198 95 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.198 95 G C -0.131 174.805 174.900 0.060 0.000 1.806 95 G CA -0.238 44.886 45.100 0.040 0.000 1.374 95 G HN 0.489 nan 8.290 nan 0.000 0.555 96 V N 2.300 122.247 119.914 0.054 0.000 2.509 96 V HA 0.354 4.474 4.120 -0.000 0.000 0.297 96 V C 1.484 177.609 176.094 0.051 0.000 1.014 96 V CA 1.621 63.969 62.300 0.081 0.000 1.127 96 V CB 1.122 32.976 31.823 0.052 0.000 0.925 96 V HN 0.573 nan 8.190 nan 0.000 0.480 97 R N 2.651 123.205 120.500 0.090 0.000 2.531 97 R HA 0.252 4.592 4.340 -0.000 0.000 0.316 97 R C -0.868 175.216 176.300 -0.360 0.000 0.955 97 R CA -0.060 55.938 56.100 -0.170 0.000 1.120 97 R CB 0.695 30.800 30.300 -0.324 0.000 1.361 97 R HN 0.712 nan 8.270 nan 0.000 0.534 98 Y N -1.153 119.200 120.300 0.087 0.000 2.512 98 Y HA 0.398 4.948 4.550 -0.000 0.000 0.348 98 Y C -0.302 175.704 175.900 0.176 0.000 0.990 98 Y CA -1.174 57.001 58.100 0.124 0.000 1.033 98 Y CB 1.142 39.648 38.460 0.077 0.000 1.259 98 Y HN -0.077 nan 8.280 nan 0.000 0.461 99 H N 1.081 120.276 119.070 0.209 0.000 2.508 99 H HA 0.619 5.175 4.556 -0.000 0.000 0.344 99 H C -0.667 174.738 175.328 0.128 0.000 1.192 99 H CA -0.562 55.585 56.048 0.165 0.000 1.290 99 H CB 1.095 30.927 29.762 0.115 0.000 1.571 99 H HN 0.549 nan 8.280 nan 0.000 0.555 100 I N 1.633 122.276 120.570 0.122 0.000 2.460 100 I HA 0.225 4.395 4.170 -0.000 0.000 0.298 100 I C -0.542 175.586 176.117 0.019 0.000 0.989 100 I CA -0.970 60.357 61.300 0.044 0.000 1.173 100 I CB 1.700 39.676 38.000 -0.040 0.000 1.338 100 I HN 0.155 nan 8.210 nan 0.000 0.456 101 V N 6.026 125.920 119.914 -0.032 0.000 2.439 101 V HA 0.433 4.553 4.120 -0.000 0.000 0.282 101 V C 0.243 176.270 176.094 -0.112 0.000 1.039 101 V CA -0.821 61.423 62.300 -0.094 0.000 0.913 101 V CB 1.039 32.729 31.823 -0.221 0.000 0.983 101 V HN 0.673 nan 8.190 nan 0.000 0.460 102 R N 2.523 122.970 120.500 -0.089 0.000 2.500 102 R HA 0.619 4.959 4.340 -0.000 0.000 0.277 102 R C 1.123 177.382 176.300 -0.068 0.000 1.026 102 R CA 0.065 56.128 56.100 -0.063 0.000 1.058 102 R CB 1.086 31.369 30.300 -0.028 0.000 1.078 102 R HN 1.110 nan 8.270 nan 0.000 0.509 103 G N 0.246 109.013 108.800 -0.055 0.000 2.175 103 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 103 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 103 G C -0.194 174.642 174.900 -0.108 0.000 0.982 103 G CA -0.017 45.048 45.100 -0.059 0.000 0.641 103 G HN 0.403 nan 8.290 nan 0.000 0.527 104 V N 0.120 119.931 119.914 -0.172 0.000 2.604 104 V HA 0.769 4.889 4.120 -0.000 0.000 0.305 104 V C 0.796 176.768 176.094 -0.203 0.000 1.043 104 V CA -0.559 61.547 62.300 -0.323 0.000 0.888 104 V CB 0.826 32.285 31.823 -0.607 0.000 0.995 104 V HN 0.626 nan 8.190 nan 0.000 0.429 105 Y N 0.967 121.247 120.300 -0.034 0.000 2.904 105 Y HA -0.329 4.221 4.550 -0.000 0.000 0.466 105 Y C 1.129 177.021 175.900 -0.013 0.000 1.202 105 Y CA 0.531 58.618 58.100 -0.022 0.000 2.492 105 Y CB -0.777 37.669 38.460 -0.024 0.000 1.237 105 Y HN 0.603 nan 8.280 nan 0.000 0.633 106 D N 1.548 122.072 120.400 0.207 0.000 2.323 106 D HA 0.291 4.931 4.640 -0.000 0.000 0.239 106 D C -0.022 176.324 176.300 0.077 0.000 1.129 106 D CA 0.986 55.047 54.000 0.102 0.000 0.865 106 D CB -0.115 40.729 40.800 0.073 0.000 0.913 106 D HN 0.476 nan 8.370 nan 0.000 0.517 107 A N 0.893 123.757 122.820 0.074 0.000 2.273 107 A HA 0.621 4.941 4.320 -0.000 0.000 0.320 107 A C 0.333 177.927 177.584 0.018 0.000 1.358 107 A CA -0.581 51.478 52.037 0.037 0.000 0.910 107 A CB 0.642 19.650 19.000 0.013 0.000 1.159 107 A HN 0.121 nan 8.150 nan 0.000 0.526 108 A N 2.173 125.007 122.820 0.023 0.000 2.322 108 A HA 0.660 4.980 4.320 -0.000 0.000 0.269 108 A C 0.856 178.452 177.584 0.020 0.000 1.094 108 A CA 0.199 52.246 52.037 0.017 0.000 0.807 108 A CB 0.264 19.274 19.000 0.016 0.000 1.047 108 A HN 1.486 nan 8.150 nan 0.000 0.487 109 G N -0.326 108.486 108.800 0.021 0.000 2.467 109 G HA2 0.437 4.397 3.960 -0.000 0.000 0.257 109 G HA3 0.437 4.397 3.960 -0.000 0.000 0.257 109 G C 0.041 174.973 174.900 0.053 0.000 1.227 109 G CA -0.444 44.679 45.100 0.038 0.000 0.835 109 G HN 1.025 nan 8.290 nan 0.000 0.556 110 V N 2.805 122.772 119.914 0.089 0.000 2.529 110 V HA -0.044 4.076 4.120 -0.000 0.000 0.249 110 V C 1.287 177.419 176.094 0.062 0.000 1.021 110 V CA 0.062 62.420 62.300 0.096 0.000 1.203 110 V CB -1.119 30.808 31.823 0.174 0.000 1.136 110 V HN 0.785 nan 8.190 nan 0.000 0.474 111 K N 3.442 123.865 120.400 0.040 0.000 2.494 111 K HA -0.065 4.255 4.320 -0.000 0.000 0.273 111 K C 0.791 177.403 176.600 0.020 0.000 0.970 111 K CA 0.710 57.012 56.287 0.024 0.000 0.963 111 K CB 0.103 32.612 32.500 0.015 0.000 0.913 111 K HN 0.748 nan 8.250 nan 0.000 0.502 112 D N -0.754 119.653 120.400 0.011 0.000 2.653 112 D HA -0.193 4.447 4.640 -0.000 0.000 0.184 112 D C -0.422 175.877 176.300 -0.002 0.000 0.993 112 D CA 1.393 55.396 54.000 0.005 0.000 1.027 112 D CB -0.634 40.171 40.800 0.007 0.000 1.089 112 D HN 0.619 nan 8.370 nan 0.000 0.447 113 R N 1.163 121.662 120.500 -0.001 0.000 2.679 113 R HA 0.252 4.592 4.340 -0.000 0.000 0.268 113 R C 0.933 177.213 176.300 -0.033 0.000 1.044 113 R CA 0.834 56.919 56.100 -0.026 0.000 1.105 113 R CB 0.478 30.757 30.300 -0.034 0.000 0.989 113 R HN 0.140 nan 8.270 nan 0.000 0.447 114 K N 1.624 121.995 120.400 -0.049 0.000 2.544 114 K HA 0.151 4.471 4.320 -0.000 0.000 0.213 114 K C 0.524 177.091 176.600 -0.055 0.000 1.392 114 K CA -0.354 55.909 56.287 -0.041 0.000 0.980 114 K CB 0.402 32.884 32.500 -0.030 0.000 1.177 114 K HN 0.336 nan 8.250 nan 0.000 0.570 115 K N 1.574 121.924 120.400 -0.083 0.000 3.073 115 K HA 0.090 4.410 4.320 -0.000 0.000 0.232 115 K C 0.794 177.330 176.600 -0.107 0.000 1.135 115 K CA 0.570 56.801 56.287 -0.093 0.000 1.428 115 K CB -0.523 31.910 32.500 -0.112 0.000 1.921 115 K HN -0.020 nan 8.250 nan 0.000 0.546 116 S N 2.711 118.323 115.700 -0.147 0.000 3.911 116 S HA 0.048 4.518 4.470 -0.000 0.000 0.188 116 S C 0.734 175.256 174.600 -0.130 0.000 1.147 116 S CA 0.071 58.196 58.200 -0.124 0.000 0.961 116 S CB -0.785 62.337 63.200 -0.129 0.000 1.582 116 S HN 0.247 nan 8.310 nan 0.000 0.458 117 R N 0.569 121.024 120.500 -0.075 0.000 2.339 117 R HA 0.052 4.392 4.340 -0.000 0.000 0.199 117 R C 1.994 178.312 176.300 0.030 0.000 1.018 117 R CA 0.539 56.623 56.100 -0.026 0.000 1.036 117 R CB -0.283 30.006 30.300 -0.018 0.000 0.899 117 R HN 0.545 nan 8.270 nan 0.000 0.473 118 S N 0.606 116.327 115.700 0.034 0.000 2.395 118 S HA 0.015 4.485 4.470 -0.000 0.000 0.225 118 S C 0.565 175.225 174.600 0.099 0.000 1.027 118 S CA 0.768 58.998 58.200 0.051 0.000 0.965 118 S CB 0.294 63.517 63.200 0.038 0.000 0.812 118 S HN 0.191 nan 8.310 nan 0.000 0.482 119 K N -0.072 120.431 120.400 0.171 0.000 2.090 119 K HA 0.274 4.594 4.320 -0.000 0.000 0.250 119 K C -0.374 176.527 176.600 0.502 0.000 1.004 119 K CA -0.460 56.010 56.287 0.306 0.000 0.919 119 K CB 0.260 33.022 32.500 0.436 0.000 1.045 119 K HN 0.219 nan 8.250 nan 0.000 0.471 120 Y N -1.137 119.177 120.300 0.023 0.000 4.798 120 Y HA -0.218 4.332 4.550 -0.000 0.000 0.237 120 Y C 0.769 176.669 175.900 -0.000 0.000 1.017 120 Y CA 0.840 58.951 58.100 0.019 0.000 2.010 120 Y CB -2.667 35.808 38.460 0.025 0.000 1.582 120 Y HN 1.013 nan 8.280 nan 0.000 0.621 121 G N 1.328 110.207 108.800 0.132 0.000 2.644 121 G HA2 0.029 3.989 3.960 -0.000 0.000 0.326 121 G HA3 0.029 3.989 3.960 -0.000 0.000 0.326 121 G C 0.017 174.950 174.900 0.055 0.000 0.090 121 G CA 1.201 46.335 45.100 0.057 0.000 1.192 121 G HN 0.660 nan 8.290 nan 0.000 0.561 122 T N 4.275 118.853 114.554 0.041 0.000 3.395 122 T HA 0.291 4.641 4.350 -0.000 0.000 0.330 122 T C 0.301 175.009 174.700 0.013 0.000 1.076 122 T CA -1.029 61.087 62.100 0.028 0.000 1.070 122 T CB 1.356 70.243 68.868 0.032 0.000 1.119 122 T HN 0.602 nan 8.240 nan 0.000 0.462 123 K N 1.582 121.986 120.400 0.008 0.000 2.393 123 K HA 0.054 4.374 4.320 -0.000 0.000 0.264 123 K C 0.474 177.075 176.600 0.001 0.000 0.979 123 K CA -0.192 56.097 56.287 0.003 0.000 0.893 123 K CB 0.327 32.829 32.500 0.002 0.000 0.967 123 K HN 0.385 nan 8.250 nan 0.000 0.521 124 K N 3.374 123.774 120.400 -0.000 0.000 2.292 124 K HA 0.113 4.433 4.320 -0.000 0.000 0.290 124 K C -2.196 174.403 176.600 -0.003 0.000 1.083 124 K CA -1.574 54.711 56.287 -0.002 0.000 0.918 124 K CB 0.045 32.544 32.500 -0.002 0.000 1.089 124 K HN 0.249 nan 8.250 nan 0.000 0.473 125 P HA 0.027 nan 4.420 nan 0.000 0.266 125 P C -1.044 176.254 177.300 -0.004 0.000 1.195 125 P CA 0.009 63.107 63.100 -0.004 0.000 0.768 125 P CB 0.669 32.366 31.700 -0.006 0.000 0.838 126 K N 2.449 122.847 120.400 -0.003 0.000 2.920 126 K HA 0.063 4.383 4.320 -0.000 0.000 0.175 126 K C 1.144 177.743 176.600 -0.002 0.000 1.099 126 K CA -0.273 56.012 56.287 -0.003 0.000 0.939 126 K CB 0.437 32.936 32.500 -0.002 0.000 1.148 126 K HN 0.330 nan 8.250 nan 0.000 0.613 127 E N 1.268 121.466 120.200 -0.003 0.000 2.526 127 E HA -0.048 4.302 4.350 -0.000 0.000 0.198 127 E C 0.273 176.872 176.600 -0.002 0.000 1.091 127 E CA 0.742 57.140 56.400 -0.003 0.000 0.880 127 E CB 0.164 29.862 29.700 -0.003 0.000 0.873 127 E HN 0.500 nan 8.360 nan 0.000 0.527 128 A N -1.006 121.813 122.820 -0.002 0.000 3.845 128 A HA 0.112 4.432 4.320 -0.000 0.000 0.201 128 A C 0.403 177.986 177.584 -0.003 0.000 1.302 128 A CA 0.432 52.468 52.037 -0.002 0.000 1.172 128 A CB -1.751 17.248 19.000 -0.002 0.000 1.055 128 A HN 0.855 nan 8.150 nan 0.000 0.774 129 A N 0.000 122.818 122.820 -0.003 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 129 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486