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 1fhu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRSAQVYRWQ IPMDXXXXXX XXXLKTRDGL YVCLREGERE GWGEISPLPG DATA SEQUENCE FSQETWEEAQ SVLLAWVNNW LAGDCELPQM PSVAFGVSCA LAELTDTLPQ DATA SEQUENCE AANYRAAPLC NGDXXXXXXX XXXXXXEKVA KVKVGLYEAV RDGMVVNLLL DATA SEQUENCE EAIPDLHLRL DANRAWTPLK GQQFAKYVNP DYRDRIAFLE EPCKTRDDSR DATA SEQUENCE AFARETGIAI AWDESLREPD FAFVAEEGVR AVVIKPTLTG SLEKVREQVQ DATA SEQUENCE AAHALGLTAV ISSSIESSLG LTQLARIAAW LTPDTIPGLD TLDLMQAQQV DATA SEQUENCE RRWPGSTLPV VEVDALERLL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.265 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.054 0.000 1.302 2 R N 2.568 122.981 120.500 -0.145 0.000 2.442 2 R HA 0.538 4.887 4.340 0.015 0.000 0.291 2 R C -0.338 175.941 176.300 -0.035 0.000 1.069 2 R CA 0.303 56.292 56.100 -0.185 0.000 1.022 2 R CB 0.894 30.759 30.300 -0.726 0.000 0.976 2 R HN 0.779 nan 8.270 nan 0.000 0.443 3 S N 0.784 116.570 115.700 0.144 0.000 2.638 3 S HA 0.888 5.367 4.470 0.015 0.000 0.274 3 S C -1.229 173.503 174.600 0.220 0.000 1.157 3 S CA -0.660 57.619 58.200 0.131 0.000 0.826 3 S CB 2.488 65.725 63.200 0.062 0.000 1.139 3 S HN 0.753 nan 8.310 nan 0.000 0.474 4 A N 0.409 123.299 122.820 0.117 0.000 2.586 4 A HA 0.813 5.142 4.320 0.015 0.000 0.290 4 A C -2.046 175.515 177.584 -0.038 0.000 1.086 4 A CA -0.802 51.261 52.037 0.043 0.000 0.665 4 A CB 1.411 20.475 19.000 0.107 0.000 1.279 4 A HN 0.758 nan 8.150 nan 0.000 0.423 5 Q N -0.770 118.955 119.800 -0.125 0.000 2.421 5 Q HA 0.709 5.058 4.340 0.015 0.000 0.280 5 Q C -1.302 174.546 176.000 -0.252 0.000 1.085 5 Q CA -0.636 55.044 55.803 -0.204 0.000 0.807 5 Q CB 2.604 31.229 28.738 -0.189 0.000 1.405 5 Q HN 0.700 nan 8.270 nan 0.000 0.419 6 V N 2.027 121.718 119.914 -0.372 0.000 2.638 6 V HA 0.590 4.719 4.120 0.015 0.000 0.306 6 V C -1.448 174.388 176.094 -0.430 0.000 1.052 6 V CA -0.787 61.372 62.300 -0.235 0.000 0.885 6 V CB 1.039 32.815 31.823 -0.079 0.000 0.999 6 V HN 0.663 nan 8.190 nan 0.000 0.424 7 Y N 2.706 123.136 120.300 0.218 0.000 2.536 7 Y HA 0.791 5.349 4.550 0.014 0.000 0.347 7 Y C 0.130 176.139 175.900 0.181 0.000 1.000 7 Y CA -0.894 57.364 58.100 0.264 0.000 1.051 7 Y CB 2.011 40.757 38.460 0.477 0.000 1.259 7 Y HN 0.617 nan 8.280 nan 0.000 0.468 8 R N 3.106 123.799 120.500 0.321 0.000 2.750 8 R HA 0.608 4.956 4.340 0.015 0.000 0.281 8 R C -1.896 174.565 176.300 0.269 0.000 0.972 8 R CA -0.535 55.637 56.100 0.120 0.000 0.912 8 R CB 1.903 32.225 30.300 0.038 0.000 1.187 8 R HN 0.904 nan 8.270 nan 0.000 0.464 9 W N 1.546 122.988 121.300 0.237 0.000 3.005 9 W HA 0.358 5.026 4.660 0.014 0.000 0.343 9 W C -1.903 174.655 176.519 0.064 0.000 1.243 9 W CA -0.860 56.561 57.345 0.128 0.000 1.186 9 W CB 1.148 30.603 29.460 -0.009 0.000 1.453 9 W HN 0.439 nan 8.180 nan 0.000 0.575 10 Q N 1.696 121.749 119.800 0.421 0.000 2.294 10 Q HA 0.450 4.799 4.340 0.015 0.000 0.264 10 Q C -0.911 175.225 176.000 0.226 0.000 0.992 10 Q CA -0.726 55.205 55.803 0.212 0.000 0.747 10 Q CB 3.027 31.823 28.738 0.096 0.000 1.262 10 Q HN 0.385 nan 8.270 nan 0.000 0.452 11 I N 3.991 124.698 120.570 0.228 0.000 2.353 11 I HA 0.357 4.536 4.170 0.015 0.000 0.293 11 I C -2.184 173.956 176.117 0.038 0.000 0.992 11 I CA -2.315 59.038 61.300 0.089 0.000 1.268 11 I CB 1.301 39.309 38.000 0.012 0.000 1.387 11 I HN 0.258 nan 8.210 nan 0.000 0.478 12 P HA 0.178 nan 4.420 nan 0.000 0.271 12 P C -0.687 176.608 177.300 -0.007 0.000 1.218 12 P CA -0.132 62.971 63.100 0.005 0.000 0.780 12 P CB 0.523 32.226 31.700 0.005 0.000 0.901 13 M N 1.158 120.751 119.600 -0.012 0.000 2.649 13 M HA 0.347 4.836 4.480 0.015 0.000 0.294 13 M C 0.389 176.678 176.300 -0.019 0.000 1.206 13 M CA -0.592 54.696 55.300 -0.019 0.000 0.928 13 M CB 0.603 33.190 32.600 -0.023 0.000 1.571 13 M HN 0.241 nan 8.290 nan 0.000 0.501 25 K N 0.859 121.243 120.400 -0.026 0.000 2.116 25 K HA 0.550 4.878 4.320 0.015 0.000 0.203 25 K C 1.051 177.638 176.600 -0.022 0.000 1.052 25 K CA 2.285 58.560 56.287 -0.019 0.000 0.952 25 K CB 0.021 32.514 32.500 -0.013 0.000 0.729 25 K HN 2.263 nan 8.250 nan 0.000 0.446 26 T N -2.301 112.229 114.554 -0.039 0.000 2.883 26 T HA 0.652 5.011 4.350 0.015 0.000 0.296 26 T C -1.049 173.605 174.700 -0.076 0.000 1.117 26 T CA -0.956 61.118 62.100 -0.043 0.000 1.006 26 T CB 2.011 70.849 68.868 -0.051 0.000 1.191 26 T HN 0.185 nan 8.240 nan 0.000 0.508 27 R N 1.065 121.541 120.500 -0.040 0.000 2.343 27 R HA 0.556 4.905 4.340 0.015 0.000 0.320 27 R C -1.516 174.721 176.300 -0.106 0.000 0.956 27 R CA -0.452 55.624 56.100 -0.040 0.000 0.836 27 R CB 0.571 30.926 30.300 0.092 0.000 1.151 27 R HN 0.702 nan 8.270 nan 0.000 0.450 28 D N 2.546 122.627 120.400 -0.531 0.000 2.256 28 D HA 0.641 5.290 4.640 0.015 0.000 0.246 28 D C -0.134 175.260 176.300 -1.511 0.000 1.042 28 D CA -0.182 53.063 54.000 -1.258 0.000 0.841 28 D CB 2.079 41.624 40.800 -2.091 0.000 1.223 28 D HN 0.699 nan 8.370 nan 0.000 0.470 29 G N 0.195 107.875 108.800 -1.867 0.000 2.570 29 G HA2 0.653 4.622 3.960 0.015 0.000 0.310 29 G HA3 0.653 4.622 3.960 0.015 0.000 0.310 29 G C -1.695 172.363 174.900 -1.403 0.000 1.266 29 G CA -0.591 43.609 45.100 -1.501 0.000 0.825 29 G HN 0.359 nan 8.290 nan 0.000 0.483 30 L N -1.127 119.588 121.223 -0.846 0.000 2.491 30 L HA 0.666 5.015 4.340 0.015 0.000 0.254 30 L C -1.458 175.490 176.870 0.130 0.000 1.048 30 L CA -0.957 53.677 54.840 -0.343 0.000 0.855 30 L CB 2.496 44.536 42.059 -0.032 0.000 1.466 30 L HN 0.652 nan 8.230 nan 0.000 0.409 31 Y N -0.351 120.267 120.300 0.529 0.000 2.576 31 Y HA 0.721 5.280 4.550 0.015 0.000 0.346 31 Y C -0.717 175.394 175.900 0.353 0.000 1.018 31 Y CA -1.231 57.195 58.100 0.543 0.000 1.050 31 Y CB 2.715 41.640 38.460 0.776 0.000 1.280 31 Y HN 0.216 nan 8.280 nan 0.000 0.474 32 V N 2.065 122.216 119.914 0.395 0.000 2.656 32 V HA 0.580 4.709 4.120 0.015 0.000 0.307 32 V C -1.407 174.555 176.094 -0.220 0.000 1.051 32 V CA -0.730 61.617 62.300 0.079 0.000 0.893 32 V CB 1.520 33.343 31.823 0.000 0.000 0.999 32 V HN 0.914 nan 8.190 nan 0.000 0.426 33 C N 7.919 126.932 119.300 -0.479 0.000 2.319 33 C HA 0.711 5.180 4.460 0.015 0.000 0.323 33 C C -0.644 174.063 174.990 -0.472 0.000 1.277 33 C CA -0.738 57.719 59.018 -0.934 0.000 1.517 33 C CB -0.410 26.575 27.740 -1.259 0.000 2.206 33 C HN 0.887 nan 8.230 nan 0.000 0.486 34 L N 6.578 127.554 121.223 -0.411 0.000 2.329 34 L HA 0.704 5.053 4.340 0.015 0.000 0.279 34 L C -0.015 176.796 176.870 -0.098 0.000 1.014 34 L CA -0.534 54.133 54.840 -0.288 0.000 0.814 34 L CB 1.399 43.133 42.059 -0.541 0.000 1.257 34 L HN 0.660 nan 8.230 nan 0.000 0.424 35 R N 1.240 121.799 120.500 0.098 0.000 2.744 35 R HA 0.754 5.103 4.340 0.015 0.000 0.279 35 R C -0.799 175.643 176.300 0.236 0.000 0.977 35 R CA -0.720 55.458 56.100 0.130 0.000 0.906 35 R CB 1.975 32.324 30.300 0.082 0.000 1.197 35 R HN 0.655 nan 8.270 nan 0.000 0.463 36 E N 1.029 121.330 120.200 0.169 0.000 2.316 36 E HA 0.517 4.876 4.350 0.015 0.000 0.254 36 E C 0.415 177.060 176.600 0.076 0.000 0.902 36 E CA -0.497 55.984 56.400 0.135 0.000 0.801 36 E CB 1.228 31.026 29.700 0.164 0.000 1.270 36 E HN 0.968 nan 8.360 nan 0.000 0.414 37 G N 1.082 109.912 108.800 0.050 0.000 2.556 37 G HA2 -0.132 3.837 3.960 0.015 0.000 0.283 37 G HA3 -0.132 3.837 3.960 0.015 0.000 0.283 37 G C 1.303 176.229 174.900 0.044 0.000 1.177 37 G CA 1.437 46.559 45.100 0.037 0.000 0.978 37 G HN 1.776 nan 8.290 nan 0.000 0.554 38 E N 0.099 120.323 120.200 0.040 0.000 2.442 38 E HA 0.556 4.915 4.350 0.015 0.000 0.195 38 E C 1.787 178.417 176.600 0.051 0.000 1.030 38 E CA 1.952 58.377 56.400 0.042 0.000 0.869 38 E CB -0.451 29.268 29.700 0.032 0.000 0.857 38 E HN 1.751 nan 8.360 nan 0.000 0.505 39 R N 0.825 121.358 120.500 0.055 0.000 2.615 39 R HA 0.629 4.978 4.340 0.015 0.000 0.270 39 R C 0.216 176.558 176.300 0.070 0.000 1.081 39 R CA 0.287 56.423 56.100 0.060 0.000 1.154 39 R CB 0.130 30.465 30.300 0.060 0.000 1.063 39 R HN 0.615 nan 8.270 nan 0.000 0.519 40 E N 0.104 120.347 120.200 0.071 0.000 2.372 40 E HA 0.590 4.949 4.350 0.015 0.000 0.279 40 E C -0.993 175.650 176.600 0.073 0.000 0.946 40 E CA -0.565 55.874 56.400 0.065 0.000 0.769 40 E CB 2.183 31.948 29.700 0.108 0.000 1.230 40 E HN 0.914 nan 8.360 nan 0.000 0.442 41 G N 2.009 110.805 108.800 -0.006 0.000 2.667 41 G HA2 0.606 4.575 3.960 0.015 0.000 0.298 41 G HA3 0.606 4.575 3.960 0.015 0.000 0.298 41 G C -2.049 172.797 174.900 -0.089 0.000 1.377 41 G CA -0.679 44.434 45.100 0.022 0.000 0.964 41 G HN 0.376 nan 8.290 nan 0.000 0.493 42 W N -0.205 121.059 121.300 -0.061 0.000 2.820 42 W HA 0.794 5.462 4.660 0.014 0.000 0.350 42 W C 0.324 176.794 176.519 -0.081 0.000 1.116 42 W CA -0.396 56.915 57.345 -0.057 0.000 1.146 42 W CB 2.891 32.298 29.460 -0.088 0.000 1.433 42 W HN 0.894 nan 8.180 nan 0.000 0.561 43 G N 0.565 109.492 108.800 0.212 0.000 2.720 43 G HA2 0.483 4.452 3.960 0.015 0.000 0.295 43 G HA3 0.483 4.452 3.960 0.015 0.000 0.295 43 G C -2.172 172.892 174.900 0.273 0.000 1.437 43 G CA -0.835 44.313 45.100 0.079 0.000 0.886 43 G HN 0.371 nan 8.290 nan 0.000 0.509 44 E N 0.222 120.577 120.200 0.259 0.000 2.171 44 E HA 0.605 4.964 4.350 0.015 0.000 0.271 44 E C -1.128 175.674 176.600 0.337 0.000 0.916 44 E CA -0.775 55.925 56.400 0.501 0.000 0.774 44 E CB 1.465 31.532 29.700 0.612 0.000 1.128 44 E HN 0.209 nan 8.360 nan 0.000 0.403 45 I N 3.704 124.448 120.570 0.288 0.000 2.464 45 I HA 0.210 4.389 4.170 0.015 0.000 0.277 45 I C -0.876 175.314 176.117 0.122 0.000 1.040 45 I CA -0.032 61.373 61.300 0.175 0.000 1.153 45 I CB 1.719 39.780 38.000 0.101 0.000 1.274 45 I HN 0.321 nan 8.210 nan 0.000 0.469 46 S N 6.835 122.618 115.700 0.139 0.000 2.279 46 S HA 0.386 4.865 4.470 0.015 0.000 0.176 46 S C -2.505 172.115 174.600 0.033 0.000 1.554 46 S CA -1.018 57.201 58.200 0.032 0.000 1.242 46 S CB 0.685 63.941 63.200 0.094 0.000 1.163 46 S HN 0.255 nan 8.310 nan 0.000 0.449 47 P HA 0.098 nan 4.420 nan 0.000 0.267 47 P C -0.674 176.632 177.300 0.011 0.000 1.200 47 P CA -0.538 62.587 63.100 0.041 0.000 0.772 47 P CB 0.515 32.253 31.700 0.064 0.000 0.855 48 L N 5.114 126.359 121.223 0.038 0.000 2.298 48 L HA 0.499 4.848 4.340 0.015 0.000 0.284 48 L C -2.529 174.420 176.870 0.131 0.000 1.013 48 L CA -2.768 52.100 54.840 0.047 0.000 0.824 48 L CB 1.061 43.119 42.059 -0.002 0.000 1.221 48 L HN 0.148 nan 8.230 nan 0.000 0.418 49 P HA 0.243 nan 4.420 nan 0.000 0.260 49 P C 0.690 178.076 177.300 0.144 0.000 1.185 49 P CA 0.929 64.078 63.100 0.081 0.000 0.763 49 P CB 0.645 32.364 31.700 0.030 0.000 0.776 50 G N 1.636 110.462 108.800 0.043 0.000 2.213 50 G HA2 -0.318 3.651 3.960 0.015 0.000 0.236 50 G HA3 -0.318 3.651 3.960 0.015 0.000 0.236 50 G C 0.495 175.144 174.900 -0.419 0.000 0.991 50 G CA -0.115 44.902 45.100 -0.138 0.000 0.629 50 G HN 0.446 nan 8.290 nan 0.000 0.517 51 F N 1.110 121.035 119.950 -0.042 0.000 2.549 51 F HA 0.450 4.986 4.527 0.015 0.000 0.275 51 F C 1.668 177.443 175.800 -0.042 0.000 0.990 51 F CA 0.671 58.643 58.000 -0.047 0.000 1.274 51 F CB 0.067 39.035 39.000 -0.054 0.000 1.064 51 F HN 0.079 nan 8.300 nan 0.000 0.715 52 S N 0.685 116.482 115.700 0.161 0.000 2.580 52 S HA 0.362 4.841 4.470 0.015 0.000 0.274 52 S C 1.274 175.896 174.600 0.036 0.000 1.329 52 S CA 0.371 58.618 58.200 0.079 0.000 1.036 52 S CB 1.448 64.691 63.200 0.072 0.000 0.919 52 S HN 0.351 nan 8.310 nan 0.000 0.515 53 Q N 1.905 121.716 119.800 0.019 0.000 2.049 53 Q HA 0.084 4.433 4.340 0.015 0.000 0.198 53 Q C 1.102 177.112 176.000 0.016 0.000 0.971 53 Q CA 1.623 57.429 55.803 0.005 0.000 0.833 53 Q CB -1.611 27.128 28.738 0.001 0.000 0.896 53 Q HN 0.972 nan 8.270 nan 0.000 0.434 54 E N 1.009 121.225 120.200 0.026 0.000 2.404 54 E HA 0.425 4.783 4.350 0.015 0.000 0.261 54 E C 0.529 177.159 176.600 0.049 0.000 1.074 54 E CA 0.021 56.442 56.400 0.034 0.000 0.917 54 E CB 0.124 29.845 29.700 0.036 0.000 0.965 54 E HN 0.895 nan 8.360 nan 0.000 0.433 55 T N -2.110 112.478 114.554 0.056 0.000 2.912 55 T HA 0.275 4.634 4.350 0.015 0.000 0.280 55 T C 0.769 175.558 174.700 0.148 0.000 0.989 55 T CA -0.145 62.010 62.100 0.092 0.000 0.995 55 T CB 0.849 69.767 68.868 0.084 0.000 1.077 55 T HN 0.700 nan 8.240 nan 0.000 0.531 56 W N 1.466 122.733 121.300 -0.055 0.000 2.317 56 W HA -0.090 4.579 4.660 0.014 0.000 0.318 56 W C 1.874 178.346 176.519 -0.078 0.000 1.227 56 W CA 1.716 59.008 57.345 -0.089 0.000 1.269 56 W CB -0.917 28.477 29.460 -0.110 0.000 1.155 56 W HN 0.926 nan 8.180 nan 0.000 0.484 57 E N -0.003 120.201 120.200 0.007 0.000 2.085 57 E HA -0.225 4.134 4.350 0.015 0.000 0.194 57 E C 1.940 178.477 176.600 -0.106 0.000 0.994 57 E CA 2.177 58.469 56.400 -0.180 0.000 0.801 57 E CB -0.591 29.031 29.700 -0.130 0.000 0.743 57 E HN 0.434 nan 8.360 nan 0.000 0.453 58 E N 0.303 120.488 120.200 -0.026 0.000 2.106 58 E HA -0.111 4.248 4.350 0.015 0.000 0.192 58 E C 2.047 178.640 176.600 -0.010 0.000 0.984 58 E CA 0.840 57.231 56.400 -0.015 0.000 0.806 58 E CB -0.140 29.565 29.700 0.009 0.000 0.750 58 E HN 0.289 nan 8.360 nan 0.000 0.458 59 A N 1.350 124.174 122.820 0.008 0.000 1.933 59 A HA -0.271 4.058 4.320 0.015 0.000 0.218 59 A C 2.145 179.719 177.584 -0.017 0.000 1.175 59 A CA 1.569 53.617 52.037 0.018 0.000 0.628 59 A CB -0.482 18.556 19.000 0.062 0.000 0.814 59 A HN 0.232 nan 8.150 nan 0.000 0.444 60 Q N -0.430 119.320 119.800 -0.084 0.000 2.061 60 Q HA -0.186 4.163 4.340 0.015 0.000 0.204 60 Q C 2.310 178.263 176.000 -0.078 0.000 0.984 60 Q CA 2.033 57.754 55.803 -0.137 0.000 0.846 60 Q CB -0.260 28.293 28.738 -0.308 0.000 0.902 60 Q HN 0.598 nan 8.270 nan 0.000 0.421 61 S N -0.913 114.745 115.700 -0.069 0.000 2.356 61 S HA -0.110 4.369 4.470 0.015 0.000 0.223 61 S C 1.908 176.514 174.600 0.009 0.000 1.032 61 S CA 1.286 59.466 58.200 -0.034 0.000 1.005 61 S CB -0.230 62.949 63.200 -0.035 0.000 0.867 61 S HN 0.358 nan 8.310 nan 0.000 0.449 62 V N 1.933 121.861 119.914 0.023 0.000 2.427 62 V HA -0.094 4.035 4.120 0.015 0.000 0.248 62 V C 2.393 178.557 176.094 0.116 0.000 1.051 62 V CA 1.705 64.044 62.300 0.065 0.000 1.048 62 V CB -0.657 31.197 31.823 0.051 0.000 0.666 62 V HN 0.493 nan 8.190 nan 0.000 0.456 63 L N -0.331 120.940 121.223 0.079 0.000 2.027 63 L HA -0.101 4.248 4.340 0.015 0.000 0.206 63 L C 2.189 179.156 176.870 0.161 0.000 1.074 63 L CA 1.806 56.719 54.840 0.121 0.000 0.745 63 L CB -0.553 41.540 42.059 0.056 0.000 0.898 63 L HN 0.189 nan 8.230 nan 0.000 0.433 64 L N -0.414 120.855 121.223 0.076 0.000 2.012 64 L HA -0.239 4.109 4.340 0.015 0.000 0.210 64 L C 2.705 179.617 176.870 0.070 0.000 1.073 64 L CA 1.426 56.297 54.840 0.052 0.000 0.748 64 L CB -1.054 41.006 42.059 0.001 0.000 0.891 64 L HN 0.403 nan 8.230 nan 0.000 0.431 65 A N -0.833 122.033 122.820 0.077 0.000 1.902 65 A HA -0.283 4.046 4.320 0.015 0.000 0.217 65 A C 2.017 179.652 177.584 0.084 0.000 1.181 65 A CA 1.699 53.776 52.037 0.067 0.000 0.623 65 A CB -1.093 17.945 19.000 0.063 0.000 0.818 65 A HN 0.640 nan 8.150 nan 0.000 0.443 66 W N 0.473 121.789 121.300 0.027 0.000 2.381 66 W HA -0.141 4.527 4.660 0.013 0.000 0.301 66 W C 1.969 178.544 176.519 0.093 0.000 1.205 66 W CA 2.065 59.441 57.345 0.051 0.000 1.285 66 W CB -0.202 29.273 29.460 0.025 0.000 1.133 66 W HN 0.105 nan 8.180 nan 0.000 0.521 67 V N 1.413 121.442 119.914 0.192 0.000 2.295 67 V HA -0.369 3.760 4.120 0.015 0.000 0.246 67 V C 2.363 178.441 176.094 -0.027 0.000 1.049 67 V CA 2.263 64.614 62.300 0.085 0.000 1.024 67 V CB -1.143 30.780 31.823 0.167 0.000 0.648 67 V HN 0.266 nan 8.190 nan 0.000 0.447 68 N N 0.722 119.407 118.700 -0.025 0.000 2.061 68 N HA -0.218 4.531 4.740 0.015 0.000 0.193 68 N C 1.657 177.100 175.510 -0.111 0.000 1.030 68 N CA 2.160 55.179 53.050 -0.051 0.000 0.856 68 N CB -0.412 38.052 38.487 -0.038 0.000 1.023 68 N HN 0.616 nan 8.380 nan 0.000 0.424 69 N N -0.452 118.144 118.700 -0.174 0.000 2.244 69 N HA -0.142 4.607 4.740 0.015 0.000 0.183 69 N C 1.497 176.835 175.510 -0.287 0.000 1.016 69 N CA 0.764 53.683 53.050 -0.219 0.000 0.866 69 N CB -0.183 38.178 38.487 -0.211 0.000 0.980 69 N HN 0.405 nan 8.380 nan 0.000 0.430 70 W N 1.288 122.197 121.300 -0.650 0.000 2.436 70 W HA 0.115 4.783 4.660 0.013 0.000 0.284 70 W C 1.316 177.644 176.519 -0.318 0.000 1.225 70 W CA 0.549 57.524 57.345 -0.618 0.000 1.271 70 W CB -0.129 28.652 29.460 -1.132 0.000 1.114 70 W HN -0.047 nan 8.180 nan 0.000 0.559 71 L N 0.841 121.955 121.223 -0.182 0.000 2.079 71 L HA -0.194 4.155 4.340 0.015 0.000 0.210 71 L C 2.549 179.240 176.870 -0.298 0.000 1.081 71 L CA 1.460 56.161 54.840 -0.232 0.000 0.752 71 L CB -1.114 40.914 42.059 -0.051 0.000 0.896 71 L HN 0.115 nan 8.230 nan 0.000 0.433 72 A N -0.902 121.770 122.820 -0.246 0.000 2.235 72 A HA 0.253 4.582 4.320 0.015 0.000 0.208 72 A C 1.735 179.167 177.584 -0.253 0.000 1.172 72 A CA 0.903 52.812 52.037 -0.212 0.000 0.786 72 A CB -0.330 18.580 19.000 -0.150 0.000 0.804 72 A HN 0.561 nan 8.150 nan 0.000 0.479 73 G N -0.933 107.641 108.800 -0.377 0.000 2.184 73 G HA2 -0.196 3.773 3.960 0.015 0.000 0.206 73 G HA3 -0.196 3.773 3.960 0.015 0.000 0.206 73 G C -0.050 174.692 174.900 -0.263 0.000 0.995 73 G CA 0.150 45.043 45.100 -0.346 0.000 0.651 73 G HN 0.530 nan 8.290 nan 0.000 0.511 74 D N -0.237 120.018 120.400 -0.241 0.000 2.414 74 D HA 0.359 5.008 4.640 0.015 0.000 0.242 74 D C 1.227 177.485 176.300 -0.069 0.000 1.129 74 D CA 0.057 53.974 54.000 -0.140 0.000 0.885 74 D CB 1.106 41.823 40.800 -0.139 0.000 1.198 74 D HN 0.107 nan 8.370 nan 0.000 0.437 75 C N 2.583 121.894 119.300 0.018 0.000 2.791 75 C HA 0.136 4.605 4.460 0.015 0.000 0.270 75 C C 1.005 176.117 174.990 0.202 0.000 1.257 75 C CA -0.380 58.711 59.018 0.121 0.000 1.699 75 C CB -0.989 26.801 27.740 0.083 0.000 1.904 75 C HN 0.573 nan 8.230 nan 0.000 0.603 76 E N 1.197 121.507 120.200 0.183 0.000 2.384 76 E HA 0.236 4.594 4.350 0.015 0.000 0.266 76 E C -0.677 176.188 176.600 0.442 0.000 1.012 76 E CA 0.127 56.670 56.400 0.237 0.000 0.901 76 E CB 0.479 30.287 29.700 0.180 0.000 0.967 76 E HN 0.464 nan 8.360 nan 0.000 0.435 77 L N 5.698 127.117 121.223 0.326 0.000 2.360 77 L HA 0.459 4.808 4.340 0.015 0.000 0.271 77 L C -1.953 175.011 176.870 0.156 0.000 1.057 77 L CA -2.186 52.815 54.840 0.269 0.000 0.803 77 L CB 0.883 43.016 42.059 0.122 0.000 1.207 77 L HN 0.508 nan 8.230 nan 0.000 0.445 78 P HA 0.195 nan 4.420 nan 0.000 0.276 78 P C -0.476 176.814 177.300 -0.017 0.000 1.244 78 P CA -0.498 62.573 63.100 -0.048 0.000 0.801 78 P CB 1.031 32.580 31.700 -0.253 0.000 1.006 79 Q N -0.146 119.663 119.800 0.014 0.000 2.402 79 Q HA 0.187 4.536 4.340 0.015 0.000 0.231 79 Q C 0.681 176.688 176.000 0.013 0.000 0.888 79 Q CA 0.183 55.997 55.803 0.019 0.000 0.938 79 Q CB 0.111 28.868 28.738 0.032 0.000 1.086 79 Q HN 0.514 nan 8.270 nan 0.000 0.543 80 M N 3.294 122.901 119.600 0.011 0.000 2.303 80 M HA 0.024 4.513 4.480 0.015 0.000 0.350 80 M C -1.657 174.652 176.300 0.015 0.000 1.518 80 M CA -1.281 54.028 55.300 0.015 0.000 1.070 80 M CB 0.827 33.438 32.600 0.018 0.000 1.910 80 M HN -0.180 nan 8.290 nan 0.000 0.458 81 P HA -0.198 nan 4.420 nan 0.000 0.214 81 P C 1.292 178.639 177.300 0.078 0.000 1.163 81 P CA 2.223 65.347 63.100 0.041 0.000 0.889 81 P CB -0.175 31.541 31.700 0.027 0.000 0.790 82 S N -1.052 114.695 115.700 0.078 0.000 2.383 82 S HA -0.130 4.348 4.470 0.015 0.000 0.229 82 S C 2.030 176.698 174.600 0.113 0.000 1.030 82 S CA 1.664 59.940 58.200 0.128 0.000 1.002 82 S CB -1.802 61.462 63.200 0.106 0.000 0.829 82 S HN -0.028 nan 8.310 nan 0.000 0.467 83 V N 2.622 122.555 119.914 0.033 0.000 2.358 83 V HA -0.049 4.080 4.120 0.015 0.000 0.246 83 V C 3.158 179.170 176.094 -0.137 0.000 1.047 83 V CA 1.462 63.729 62.300 -0.055 0.000 1.035 83 V CB -1.578 30.203 31.823 -0.070 0.000 0.658 83 V HN 0.656 nan 8.190 nan 0.000 0.452 84 A N -0.187 122.583 122.820 -0.083 0.000 1.883 84 A HA -0.272 4.057 4.320 0.015 0.000 0.217 84 A C 2.156 179.715 177.584 -0.041 0.000 1.186 84 A CA 2.240 54.217 52.037 -0.101 0.000 0.624 84 A CB -0.776 18.209 19.000 -0.024 0.000 0.822 84 A HN 0.551 nan 8.150 nan 0.000 0.444 85 F N 0.722 120.628 119.950 -0.072 0.000 2.026 85 F HA -0.083 4.452 4.527 0.014 0.000 0.296 85 F C 2.446 178.225 175.800 -0.036 0.000 1.133 85 F CA 1.841 59.821 58.000 -0.033 0.000 1.188 85 F CB -0.687 38.315 39.000 0.002 0.000 0.968 85 F HN 0.258 nan 8.300 nan 0.000 0.476 86 G N 0.135 108.757 108.800 -0.298 0.000 2.513 86 G HA2 -0.297 3.672 3.960 0.015 0.000 0.219 86 G HA3 -0.297 3.672 3.960 0.015 0.000 0.219 86 G C 1.635 176.331 174.900 -0.341 0.000 1.160 86 G CA 1.436 46.348 45.100 -0.313 0.000 0.767 86 G HN 0.382 nan 8.290 nan 0.000 0.571 87 V N 1.819 121.509 119.914 -0.373 0.000 2.343 87 V HA -0.202 3.926 4.120 0.015 0.000 0.247 87 V C 3.282 179.137 176.094 -0.397 0.000 1.051 87 V CA 2.385 64.379 62.300 -0.510 0.000 1.036 87 V CB -0.494 30.767 31.823 -0.936 0.000 0.654 87 V HN 0.651 nan 8.190 nan 0.000 0.451 88 S N -0.964 114.546 115.700 -0.318 0.000 2.383 88 S HA -0.256 4.223 4.470 0.015 0.000 0.229 88 S C 2.001 176.496 174.600 -0.175 0.000 1.030 88 S CA 1.783 59.869 58.200 -0.189 0.000 1.002 88 S CB -1.125 62.023 63.200 -0.086 0.000 0.829 88 S HN 0.569 nan 8.310 nan 0.000 0.467 89 C N 2.091 121.215 119.300 -0.294 0.000 2.453 89 C HA 0.215 4.684 4.460 0.015 0.000 0.277 89 C C 3.379 178.289 174.990 -0.134 0.000 1.262 89 C CA 0.511 59.393 59.018 -0.226 0.000 1.718 89 C CB -1.733 25.796 27.740 -0.353 0.000 2.031 89 C HN 0.768 nan 8.230 nan 0.000 0.480 90 A N 0.522 123.242 122.820 -0.167 0.000 1.883 90 A HA -0.140 4.189 4.320 0.015 0.000 0.217 90 A C 2.095 179.605 177.584 -0.122 0.000 1.186 90 A CA 1.648 53.602 52.037 -0.138 0.000 0.624 90 A CB -0.669 18.201 19.000 -0.217 0.000 0.822 90 A HN 0.618 nan 8.150 nan 0.000 0.444 91 L N -0.865 120.275 121.223 -0.139 0.000 2.056 91 L HA -0.171 4.178 4.340 0.015 0.000 0.207 91 L C 3.088 179.947 176.870 -0.018 0.000 1.078 91 L CA 1.035 55.837 54.840 -0.064 0.000 0.749 91 L CB -0.560 41.482 42.059 -0.029 0.000 0.901 91 L HN 0.428 nan 8.230 nan 0.000 0.433 92 A N -0.159 122.644 122.820 -0.028 0.000 1.933 92 A HA -0.215 4.113 4.320 0.015 0.000 0.218 92 A C 2.197 179.760 177.584 -0.034 0.000 1.175 92 A CA 1.626 53.653 52.037 -0.017 0.000 0.628 92 A CB -0.408 18.592 19.000 0.000 0.000 0.814 92 A HN 0.453 nan 8.150 nan 0.000 0.444 93 E N -0.267 119.918 120.200 -0.026 0.000 2.077 93 E HA -0.137 4.222 4.350 0.015 0.000 0.193 93 E C 1.960 178.562 176.600 0.003 0.000 0.989 93 E CA 0.998 57.393 56.400 -0.009 0.000 0.800 93 E CB -0.282 29.435 29.700 0.028 0.000 0.746 93 E HN 0.608 nan 8.360 nan 0.000 0.452 94 L N 0.776 122.004 121.223 0.008 0.000 2.079 94 L HA -0.146 4.203 4.340 0.015 0.000 0.210 94 L C 2.530 179.420 176.870 0.034 0.000 1.081 94 L CA 1.601 56.461 54.840 0.033 0.000 0.752 94 L CB -0.445 41.649 42.059 0.058 0.000 0.896 94 L HN 0.303 nan 8.230 nan 0.000 0.433 95 T N -5.543 109.025 114.554 0.022 0.000 3.144 95 T HA 0.040 4.399 4.350 0.015 0.000 0.249 95 T C 0.612 175.304 174.700 -0.014 0.000 1.089 95 T CA 0.127 62.237 62.100 0.017 0.000 0.989 95 T CB 0.038 68.923 68.868 0.028 0.000 0.992 95 T HN 0.215 nan 8.240 nan 0.000 0.540 96 D N 1.221 121.603 120.400 -0.031 0.000 2.837 96 D HA -0.149 4.500 4.640 0.015 0.000 0.230 96 D C 1.008 177.233 176.300 -0.125 0.000 1.152 96 D CA 1.432 55.392 54.000 -0.065 0.000 0.736 96 D CB -1.433 39.339 40.800 -0.047 0.000 1.084 96 D HN 0.710 nan 8.370 nan 0.000 0.429 97 T N -3.285 111.183 114.554 -0.145 0.000 3.086 97 T HA 0.213 4.572 4.350 0.015 0.000 0.250 97 T C 0.703 175.092 174.700 -0.519 0.000 1.074 97 T CA -0.430 61.519 62.100 -0.252 0.000 0.988 97 T CB 0.418 69.210 68.868 -0.126 0.000 0.988 97 T HN 0.171 nan 8.240 nan 0.000 0.530 98 L N 3.712 124.718 121.223 -0.362 0.000 2.272 98 L HA 0.528 4.877 4.340 0.015 0.000 0.284 98 L C -2.671 173.995 176.870 -0.340 0.000 1.045 98 L CA -2.723 51.889 54.840 -0.380 0.000 0.842 98 L CB 0.594 42.590 42.059 -0.106 0.000 1.224 98 L HN -0.135 nan 8.230 nan 0.000 0.430 99 P HA 0.030 nan 4.420 nan 0.000 0.268 99 P C -0.051 177.162 177.300 -0.145 0.000 1.208 99 P CA -0.017 62.904 63.100 -0.300 0.000 0.777 99 P CB 0.641 32.139 31.700 -0.335 0.000 0.875 100 Q N 2.920 122.659 119.800 -0.101 0.000 2.137 100 Q HA 0.032 4.381 4.340 0.015 0.000 0.198 100 Q C 0.521 176.503 176.000 -0.031 0.000 0.960 100 Q CA 0.743 56.517 55.803 -0.048 0.000 0.847 100 Q CB -0.693 28.024 28.738 -0.035 0.000 0.915 100 Q HN 0.584 nan 8.270 nan 0.000 0.448 101 A N 0.156 122.949 122.820 -0.046 0.000 2.540 101 A HA 0.469 4.798 4.320 0.015 0.000 0.239 101 A C -0.218 177.304 177.584 -0.104 0.000 1.061 101 A CA 0.624 52.635 52.037 -0.044 0.000 0.758 101 A CB -0.276 18.703 19.000 -0.035 0.000 0.991 101 A HN 0.573 nan 8.150 nan 0.000 0.502 102 A N 2.242 124.965 122.820 -0.161 0.000 2.594 102 A HA 0.585 4.914 4.320 0.015 0.000 0.296 102 A C 0.281 177.657 177.584 -0.347 0.000 1.061 102 A CA -0.646 51.140 52.037 -0.418 0.000 0.689 102 A CB 0.650 19.018 19.000 -1.052 0.000 1.280 102 A HN 0.661 nan 8.150 nan 0.000 0.406 103 N N -0.194 118.325 118.700 -0.301 0.000 2.416 103 N HA 0.013 4.762 4.740 0.015 0.000 0.177 103 N C -0.464 174.994 175.510 -0.087 0.000 1.036 103 N CA 1.000 53.978 53.050 -0.120 0.000 0.901 103 N CB -0.428 38.026 38.487 -0.056 0.000 0.976 103 N HN 0.708 nan 8.380 nan 0.000 0.444 104 Y N -1.305 118.852 120.300 -0.239 0.000 3.389 104 Y HA -0.303 4.256 4.550 0.016 0.000 0.213 104 Y C 0.850 176.744 175.900 -0.010 0.000 1.272 104 Y CA 0.579 58.377 58.100 -0.504 0.000 1.444 104 Y CB -2.432 35.407 38.460 -1.036 0.000 1.445 104 Y HN 0.122 nan 8.280 nan 0.000 0.583 105 R N -0.023 120.610 120.500 0.221 0.000 2.599 105 R HA 0.953 5.302 4.340 0.015 0.000 0.295 105 R C -0.456 176.015 176.300 0.286 0.000 0.963 105 R CA -0.301 55.968 56.100 0.281 0.000 0.883 105 R CB 1.739 32.124 30.300 0.142 0.000 1.171 105 R HN 0.963 nan 8.270 nan 0.000 0.450 106 A N 0.774 123.749 122.820 0.259 0.000 2.430 106 A HA 0.891 5.220 4.320 0.015 0.000 0.300 106 A C 0.079 177.717 177.584 0.089 0.000 1.124 106 A CA -0.283 51.849 52.037 0.158 0.000 0.766 106 A CB 1.636 20.693 19.000 0.095 0.000 1.328 106 A HN 2.069 nan 8.150 nan 0.000 0.424 107 A N 2.000 124.856 122.820 0.059 0.000 2.454 107 A HA 0.585 4.914 4.320 0.015 0.000 0.260 107 A C -2.453 175.141 177.584 0.016 0.000 1.106 107 A CA -1.072 50.986 52.037 0.036 0.000 0.780 107 A CB -0.700 18.316 19.000 0.027 0.000 1.044 107 A HN 0.470 nan 8.150 nan 0.000 0.498 108 P HA 0.156 nan 4.420 nan 0.000 0.271 108 P C -0.440 176.854 177.300 -0.010 0.000 1.216 108 P CA -0.006 63.094 63.100 0.000 0.000 0.771 108 P CB 0.520 32.224 31.700 0.006 0.000 0.864 109 L N 3.500 124.711 121.223 -0.021 0.000 2.361 109 L HA 0.200 4.548 4.340 0.015 0.000 0.278 109 L C 0.572 177.436 176.870 -0.011 0.000 1.113 109 L CA -0.071 54.756 54.840 -0.021 0.000 0.849 109 L CB 0.330 42.368 42.059 -0.034 0.000 1.155 109 L HN 0.511 nan 8.230 nan 0.000 0.452 110 C N 3.605 122.903 119.300 -0.002 0.000 2.595 110 C HA 0.799 5.268 4.460 0.015 0.000 0.338 110 C C 0.885 175.886 174.990 0.019 0.000 1.219 110 C CA 0.206 59.228 59.018 0.006 0.000 1.811 110 C CB 1.163 28.907 27.740 0.008 0.000 2.313 110 C HN 0.972 nan 8.230 nan 0.000 0.499 111 N N 0.318 119.032 118.700 0.023 0.000 2.871 111 N HA 0.653 5.402 4.740 0.015 0.000 0.204 111 N C 0.373 175.899 175.510 0.027 0.000 1.233 111 N CA 0.542 53.614 53.050 0.037 0.000 1.124 111 N CB -0.340 38.167 38.487 0.034 0.000 1.414 111 N HN 1.415 nan 8.380 nan 0.000 0.511 112 G N -1.716 107.092 108.800 0.013 0.000 2.701 112 G HA2 0.679 4.648 3.960 0.015 0.000 0.300 112 G HA3 0.679 4.648 3.960 0.015 0.000 0.300 112 G C -1.033 173.866 174.900 -0.002 0.000 1.410 112 G CA 1.027 46.129 45.100 0.003 0.000 1.014 112 G HN 1.151 nan 8.290 nan 0.000 0.509 128 K N 1.761 122.194 120.400 0.054 0.000 2.351 128 K HA 0.240 4.569 4.320 0.015 0.000 0.287 128 K C 0.037 176.694 176.600 0.094 0.000 1.068 128 K CA 0.025 56.352 56.287 0.068 0.000 0.998 128 K CB 0.694 33.237 32.500 0.072 0.000 0.968 128 K HN 0.058 nan 8.250 nan 0.000 0.464 129 V N 2.177 122.121 119.914 0.051 0.000 2.540 129 V HA 0.637 4.766 4.120 0.015 0.000 0.302 129 V C -0.195 175.909 176.094 0.018 0.000 1.035 129 V CA -0.842 61.483 62.300 0.040 0.000 0.873 129 V CB 1.579 33.410 31.823 0.014 0.000 0.992 129 V HN 0.846 nan 8.190 nan 0.000 0.428 130 A N 4.178 126.998 122.820 -0.001 0.000 2.527 130 A HA 0.884 5.213 4.320 0.015 0.000 0.293 130 A C -0.970 176.593 177.584 -0.036 0.000 1.117 130 A CA -0.831 51.200 52.037 -0.010 0.000 0.723 130 A CB 2.112 21.109 19.000 -0.004 0.000 1.313 130 A HN 0.712 nan 8.150 nan 0.000 0.411 131 K N 0.788 121.172 120.400 -0.028 0.000 2.270 131 K HA 0.704 5.033 4.320 0.015 0.000 0.255 131 K C -1.880 174.709 176.600 -0.018 0.000 0.936 131 K CA -0.391 55.875 56.287 -0.036 0.000 0.809 131 K CB 1.821 34.306 32.500 -0.025 0.000 1.131 131 K HN 0.472 nan 8.250 nan 0.000 0.427 132 V N 2.484 122.389 119.914 -0.014 0.000 2.686 132 V HA 0.263 4.392 4.120 0.015 0.000 0.306 132 V C -0.842 175.253 176.094 0.002 0.000 1.065 132 V CA -1.038 61.269 62.300 0.012 0.000 0.894 132 V CB 1.933 33.781 31.823 0.043 0.000 1.004 132 V HN 0.635 nan 8.190 nan 0.000 0.424 133 K N 2.865 123.270 120.400 0.007 0.000 2.172 133 K HA 0.748 5.077 4.320 0.015 0.000 0.276 133 K C -0.196 176.405 176.600 0.001 0.000 1.013 133 K CA -0.441 55.835 56.287 -0.018 0.000 0.913 133 K CB 1.749 34.236 32.500 -0.021 0.000 1.055 133 K HN 0.892 nan 8.250 nan 0.000 0.461 134 V N -1.842 118.030 119.914 -0.070 0.000 3.113 134 V HA 0.973 5.102 4.120 0.015 0.000 0.316 134 V C 0.954 176.973 176.094 -0.126 0.000 1.125 134 V CA 0.110 62.391 62.300 -0.031 0.000 1.026 134 V CB 1.322 33.114 31.823 -0.052 0.000 1.080 134 V HN 1.094 nan 8.190 nan 0.000 0.444 135 G N -1.027 107.782 108.800 0.015 0.000 2.195 135 G HA2 -0.100 3.869 3.960 0.015 0.000 0.224 135 G HA3 -0.100 3.869 3.960 0.015 0.000 0.224 135 G C 0.673 175.571 174.900 -0.003 0.000 0.990 135 G CA 0.854 45.921 45.100 -0.054 0.000 0.639 135 G HN 1.935 nan 8.290 nan 0.000 0.514 136 L N -0.720 120.492 121.223 -0.018 0.000 2.102 136 L HA 0.697 5.046 4.340 0.015 0.000 0.202 136 L C 1.780 178.520 176.870 -0.217 0.000 1.076 136 L CA 1.751 56.503 54.840 -0.147 0.000 0.761 136 L CB -1.210 40.710 42.059 -0.231 0.000 0.921 136 L HN 0.338 nan 8.230 nan 0.000 0.444 137 Y N -0.112 120.236 120.300 0.080 0.000 2.356 137 Y HA 0.561 5.120 4.550 0.015 0.000 0.341 137 Y C 0.816 176.787 175.900 0.117 0.000 1.343 137 Y CA -1.177 56.971 58.100 0.079 0.000 1.570 137 Y CB 0.246 38.749 38.460 0.071 0.000 1.558 137 Y HN 0.235 nan 8.280 nan 0.000 0.557 138 E N -0.153 120.217 120.200 0.283 0.000 2.392 138 E HA 0.140 4.498 4.350 0.015 0.000 0.259 138 E C 0.855 177.579 176.600 0.206 0.000 1.108 138 E CA 0.410 56.926 56.400 0.192 0.000 0.916 138 E CB 0.874 30.639 29.700 0.107 0.000 0.989 138 E HN 0.766 nan 8.360 nan 0.000 0.432 139 A N 2.394 125.300 122.820 0.143 0.000 1.892 139 A HA -0.205 4.123 4.320 0.015 0.000 0.218 139 A C 2.241 179.885 177.584 0.100 0.000 1.188 139 A CA 1.997 54.077 52.037 0.073 0.000 0.631 139 A CB -0.759 18.089 19.000 -0.254 0.000 0.822 139 A HN 0.404 nan 8.150 nan 0.000 0.447 140 V N 0.081 119.977 119.914 -0.030 0.000 2.287 140 V HA -0.311 3.818 4.120 0.015 0.000 0.248 140 V C 2.694 178.643 176.094 -0.241 0.000 1.053 140 V CA 2.553 64.699 62.300 -0.255 0.000 1.027 140 V CB -0.861 30.715 31.823 -0.411 0.000 0.646 140 V HN 0.745 nan 8.190 nan 0.000 0.447 141 R N 0.185 120.626 120.500 -0.099 0.000 2.083 141 R HA -0.202 4.147 4.340 0.015 0.000 0.237 141 R C 2.027 178.353 176.300 0.043 0.000 1.137 141 R CA 2.260 58.320 56.100 -0.067 0.000 0.951 141 R CB -0.487 29.787 30.300 -0.043 0.000 0.851 141 R HN 0.487 nan 8.270 nan 0.000 0.434 142 D N -0.564 119.964 120.400 0.214 0.000 2.117 142 D HA -0.101 4.548 4.640 0.015 0.000 0.197 142 D C 1.757 178.307 176.300 0.417 0.000 0.987 142 D CA 1.629 55.859 54.000 0.382 0.000 0.829 142 D CB -0.573 40.584 40.800 0.594 0.000 0.961 142 D HN 0.540 nan 8.370 nan 0.000 0.460 143 G N 0.499 109.456 108.800 0.261 0.000 2.418 143 G HA2 -0.235 3.734 3.960 0.015 0.000 0.217 143 G HA3 -0.235 3.734 3.960 0.015 0.000 0.217 143 G C 1.690 176.581 174.900 -0.016 0.000 1.158 143 G CA 0.646 45.640 45.100 -0.177 0.000 0.771 143 G HN 0.207 nan 8.290 nan 0.000 0.545 144 M N 0.047 119.643 119.600 -0.006 0.000 2.086 144 M HA -0.066 4.423 4.480 0.015 0.000 0.261 144 M C 2.690 179.008 176.300 0.030 0.000 1.067 144 M CA 1.002 56.308 55.300 0.010 0.000 1.116 144 M CB -0.516 32.037 32.600 -0.078 0.000 1.348 144 M HN 0.089 nan 8.290 nan 0.000 0.407 145 V N -0.049 119.886 119.914 0.036 0.000 2.287 145 V HA -0.233 3.896 4.120 0.015 0.000 0.248 145 V C 2.374 178.516 176.094 0.080 0.000 1.053 145 V CA 1.727 64.055 62.300 0.046 0.000 1.027 145 V CB -0.664 31.188 31.823 0.048 0.000 0.646 145 V HN 0.293 nan 8.190 nan 0.000 0.447 146 V N 0.375 120.373 119.914 0.139 0.000 2.343 146 V HA -0.287 3.842 4.120 0.015 0.000 0.247 146 V C 2.311 178.463 176.094 0.096 0.000 1.051 146 V CA 2.400 64.792 62.300 0.153 0.000 1.036 146 V CB -0.877 31.119 31.823 0.288 0.000 0.654 146 V HN 0.665 nan 8.190 nan 0.000 0.451 147 N N -0.065 118.685 118.700 0.083 0.000 2.120 147 N HA -0.160 4.588 4.740 0.015 0.000 0.188 147 N C 1.885 177.450 175.510 0.092 0.000 1.024 147 N CA 1.159 54.285 53.050 0.126 0.000 0.852 147 N CB -0.040 38.514 38.487 0.112 0.000 1.003 147 N HN 0.242 nan 8.380 nan 0.000 0.424 148 L N 1.766 123.023 121.223 0.056 0.000 2.043 148 L HA -0.121 4.228 4.340 0.015 0.000 0.212 148 L C 2.363 179.223 176.870 -0.016 0.000 1.075 148 L CA 1.160 56.014 54.840 0.023 0.000 0.752 148 L CB -1.203 40.864 42.059 0.014 0.000 0.891 148 L HN 0.276 nan 8.230 nan 0.000 0.432 149 L N -1.727 119.489 121.223 -0.012 0.000 2.044 149 L HA -0.210 4.139 4.340 0.015 0.000 0.205 149 L C 2.439 179.249 176.870 -0.101 0.000 1.075 149 L CA 0.845 55.661 54.840 -0.040 0.000 0.747 149 L CB -0.280 41.772 42.059 -0.013 0.000 0.903 149 L HN 0.224 nan 8.230 nan 0.000 0.435 150 L N -0.468 120.683 121.223 -0.119 0.000 2.131 150 L HA -0.241 4.108 4.340 0.015 0.000 0.210 150 L C 2.471 179.025 176.870 -0.528 0.000 1.092 150 L CA 1.224 55.905 54.840 -0.265 0.000 0.759 150 L CB -0.343 41.598 42.059 -0.197 0.000 0.903 150 L HN 0.364 nan 8.230 nan 0.000 0.435 151 E N 0.088 120.038 120.200 -0.417 0.000 2.112 151 E HA -0.157 4.202 4.350 0.015 0.000 0.190 151 E C 2.254 178.710 176.600 -0.241 0.000 0.979 151 E CA 0.882 57.020 56.400 -0.437 0.000 0.814 151 E CB 0.063 29.732 29.700 -0.052 0.000 0.762 151 E HN 0.421 nan 8.360 nan 0.000 0.460 152 A N 0.677 123.406 122.820 -0.151 0.000 1.933 152 A HA -0.031 4.298 4.320 0.015 0.000 0.218 152 A C 1.178 178.702 177.584 -0.100 0.000 1.175 152 A CA 0.870 52.850 52.037 -0.095 0.000 0.628 152 A CB -0.115 18.848 19.000 -0.061 0.000 0.814 152 A HN 0.264 nan 8.150 nan 0.000 0.444 153 I N -0.306 120.186 120.570 -0.131 0.000 2.537 153 I HA 0.241 4.420 4.170 0.015 0.000 0.276 153 I C -2.127 173.896 176.117 -0.156 0.000 1.063 153 I CA -1.705 59.529 61.300 -0.111 0.000 1.144 153 I CB 2.204 40.157 38.000 -0.079 0.000 1.252 153 I HN -0.027 nan 8.210 nan 0.000 0.480 154 P HA -0.121 nan 4.420 nan 0.000 0.225 154 P C 0.497 177.716 177.300 -0.135 0.000 1.148 154 P CA 1.209 64.207 63.100 -0.171 0.000 0.779 154 P CB 0.034 31.664 31.700 -0.116 0.000 0.780 155 D N -1.795 118.552 120.400 -0.088 0.000 2.402 155 D HA 0.067 4.716 4.640 0.015 0.000 0.216 155 D C 0.369 176.656 176.300 -0.022 0.000 1.128 155 D CA -0.513 53.463 54.000 -0.040 0.000 0.833 155 D CB -0.589 40.221 40.800 0.016 0.000 0.971 155 D HN 0.073 nan 8.370 nan 0.000 0.503 156 L N 1.721 122.885 121.223 -0.098 0.000 2.349 156 L HA 0.284 4.633 4.340 0.015 0.000 0.275 156 L C -0.678 176.067 176.870 -0.208 0.000 1.115 156 L CA -0.135 54.665 54.840 -0.067 0.000 0.820 156 L CB 0.613 42.624 42.059 -0.080 0.000 1.135 156 L HN 0.032 nan 8.230 nan 0.000 0.445 157 H N 6.312 125.359 119.070 -0.039 0.000 2.505 157 H HA 0.413 4.978 4.556 0.015 0.000 0.338 157 H C -0.960 174.325 175.328 -0.072 0.000 1.057 157 H CA -0.668 55.352 56.048 -0.045 0.000 1.202 157 H CB 1.731 31.469 29.762 -0.040 0.000 1.466 157 H HN 0.536 nan 8.280 nan 0.000 0.499 158 L N 3.719 124.932 121.223 -0.016 0.000 2.317 158 L HA 0.459 4.807 4.340 0.015 0.000 0.281 158 L C 0.173 176.924 176.870 -0.198 0.000 1.024 158 L CA -0.673 54.127 54.840 -0.065 0.000 0.810 158 L CB 1.590 43.635 42.059 -0.023 0.000 1.240 158 L HN 0.426 nan 8.230 nan 0.000 0.427 159 R N 4.142 124.469 120.500 -0.287 0.000 2.393 159 R HA 0.680 5.029 4.340 0.015 0.000 0.310 159 R C -1.201 174.946 176.300 -0.255 0.000 0.968 159 R CA -0.649 55.099 56.100 -0.587 0.000 0.867 159 R CB 1.692 31.604 30.300 -0.646 0.000 1.124 159 R HN 0.470 nan 8.270 nan 0.000 0.450 160 L N 1.738 122.854 121.223 -0.178 0.000 2.346 160 L HA 0.409 4.758 4.340 0.015 0.000 0.274 160 L C -0.731 176.118 176.870 -0.035 0.000 1.007 160 L CA -0.912 53.892 54.840 -0.060 0.000 0.818 160 L CB 2.075 44.122 42.059 -0.020 0.000 1.284 160 L HN 0.521 nan 8.230 nan 0.000 0.424 161 D N 1.322 121.678 120.400 -0.072 0.000 2.471 161 D HA 0.502 5.151 4.640 0.015 0.000 0.245 161 D C 0.162 176.332 176.300 -0.217 0.000 1.116 161 D CA -0.323 53.625 54.000 -0.087 0.000 0.853 161 D CB 2.171 42.950 40.800 -0.035 0.000 1.123 161 D HN 0.552 nan 8.370 nan 0.000 0.540 162 A N 4.042 126.655 122.820 -0.345 0.000 2.115 162 A HA 0.118 4.447 4.320 0.015 0.000 0.211 162 A C 1.106 178.444 177.584 -0.409 0.000 1.169 162 A CA 0.367 52.051 52.037 -0.588 0.000 0.787 162 A CB -0.381 17.974 19.000 -1.074 0.000 0.858 162 A HN 0.658 nan 8.150 nan 0.000 0.474 163 N N 0.186 118.746 118.700 -0.233 0.000 2.725 163 N HA -0.227 4.522 4.740 0.015 0.000 0.251 163 N C -0.121 175.284 175.510 -0.175 0.000 1.031 163 N CA 1.090 54.063 53.050 -0.128 0.000 0.720 163 N CB -1.789 36.667 38.487 -0.051 0.000 0.930 163 N HN 0.562 nan 8.380 nan 0.000 0.543 164 R N -2.754 117.623 120.500 -0.206 0.000 3.416 164 R HA -0.258 4.091 4.340 0.015 0.000 0.263 164 R C 1.138 177.316 176.300 -0.204 0.000 1.053 164 R CA 0.846 56.843 56.100 -0.171 0.000 0.705 164 R CB -1.993 28.256 30.300 -0.086 0.000 1.124 164 R HN 0.526 nan 8.270 nan 0.000 0.444 165 A N -0.485 122.103 122.820 -0.387 0.000 2.066 165 A HA -0.046 4.283 4.320 0.015 0.000 0.218 165 A C 0.505 178.031 177.584 -0.097 0.000 1.157 165 A CA 0.672 52.506 52.037 -0.339 0.000 0.670 165 A CB 0.104 18.724 19.000 -0.632 0.000 0.804 165 A HN 0.402 nan 8.150 nan 0.000 0.453 166 W N 0.077 121.331 121.300 -0.077 0.000 2.639 166 W HA 0.496 5.165 4.660 0.015 0.000 0.347 166 W C 0.302 176.804 176.519 -0.028 0.000 1.067 166 W CA -0.628 56.685 57.345 -0.054 0.000 1.218 166 W CB 0.330 29.735 29.460 -0.091 0.000 1.393 166 W HN 0.132 nan 8.180 nan 0.000 0.557 167 T N -1.403 113.301 114.554 0.250 0.000 2.816 167 T HA 0.233 4.591 4.350 0.015 0.000 0.282 167 T C -1.736 173.054 174.700 0.150 0.000 0.993 167 T CA -1.400 60.789 62.100 0.149 0.000 0.994 167 T CB 1.422 70.352 68.868 0.103 0.000 1.025 167 T HN -0.001 nan 8.240 nan 0.000 0.529 168 P HA -0.087 nan 4.420 nan 0.000 0.216 168 P C 1.640 179.005 177.300 0.108 0.000 1.150 168 P CA 0.452 63.635 63.100 0.139 0.000 0.843 168 P CB -0.065 31.703 31.700 0.114 0.000 0.787 169 L N -0.123 121.143 121.223 0.072 0.000 2.027 169 L HA -0.128 4.221 4.340 0.015 0.000 0.206 169 L C 2.047 178.912 176.870 -0.009 0.000 1.074 169 L CA 2.016 56.879 54.840 0.039 0.000 0.745 169 L CB -0.967 41.112 42.059 0.034 0.000 0.898 169 L HN -0.196 nan 8.230 nan 0.000 0.433 170 K N -0.744 119.631 120.400 -0.042 0.000 2.147 170 K HA -0.088 4.240 4.320 0.015 0.000 0.205 170 K C 1.987 178.288 176.600 -0.498 0.000 1.049 170 K CA 1.088 57.237 56.287 -0.230 0.000 0.936 170 K CB -0.627 31.765 32.500 -0.182 0.000 0.722 170 K HN 0.559 nan 8.250 nan 0.000 0.446 171 G N 1.192 109.846 108.800 -0.243 0.000 2.418 171 G HA2 -0.281 3.688 3.960 0.015 0.000 0.217 171 G HA3 -0.281 3.688 3.960 0.015 0.000 0.217 171 G C 1.299 176.307 174.900 0.180 0.000 1.158 171 G CA 0.530 45.577 45.100 -0.088 0.000 0.771 171 G HN 0.317 nan 8.290 nan 0.000 0.545 172 Q N -0.185 119.687 119.800 0.121 0.000 2.084 172 Q HA -0.104 4.245 4.340 0.015 0.000 0.202 172 Q C 2.746 178.764 176.000 0.030 0.000 0.978 172 Q CA 1.304 57.154 55.803 0.079 0.000 0.844 172 Q CB -0.181 28.583 28.738 0.045 0.000 0.898 172 Q HN 0.573 nan 8.270 nan 0.000 0.426 173 Q N -0.200 119.594 119.800 -0.009 0.000 2.084 173 Q HA -0.182 4.166 4.340 0.015 0.000 0.202 173 Q C 1.894 177.929 176.000 0.058 0.000 0.978 173 Q CA 1.383 57.198 55.803 0.020 0.000 0.844 173 Q CB -0.207 28.519 28.738 -0.020 0.000 0.898 173 Q HN 0.349 nan 8.270 nan 0.000 0.426 174 F N 1.122 120.932 119.950 -0.233 0.000 2.084 174 F HA -0.127 4.409 4.527 0.015 0.000 0.296 174 F C 2.144 177.971 175.800 0.045 0.000 1.111 174 F CA 1.437 59.328 58.000 -0.181 0.000 1.224 174 F CB -0.440 38.184 39.000 -0.627 0.000 0.991 174 F HN -0.024 nan 8.300 nan 0.000 0.471 175 A N 0.677 123.463 122.820 -0.057 0.000 2.019 175 A HA -0.226 4.103 4.320 0.015 0.000 0.219 175 A C 2.314 179.763 177.584 -0.225 0.000 1.164 175 A CA 1.672 53.606 52.037 -0.172 0.000 0.644 175 A CB -0.977 18.013 19.000 -0.017 0.000 0.805 175 A HN 0.553 nan 8.150 nan 0.000 0.449 176 K N -1.491 118.809 120.400 -0.167 0.000 2.211 176 K HA -0.189 4.140 4.320 0.015 0.000 0.204 176 K C 1.082 177.354 176.600 -0.546 0.000 1.047 176 K CA 1.700 57.806 56.287 -0.302 0.000 0.935 176 K CB -0.284 32.061 32.500 -0.259 0.000 0.728 176 K HN 0.573 nan 8.250 nan 0.000 0.452 177 Y N 0.106 120.275 120.300 -0.218 0.000 2.462 177 Y HA 0.131 4.690 4.550 0.015 0.000 0.261 177 Y C 0.137 175.915 175.900 -0.203 0.000 1.146 177 Y CA -0.306 57.681 58.100 -0.188 0.000 1.283 177 Y CB 0.947 39.307 38.460 -0.167 0.000 1.090 177 Y HN -0.236 nan 8.280 nan 0.000 0.526 178 V N 1.871 121.659 119.914 -0.210 0.000 2.333 178 V HA 0.097 4.226 4.120 0.015 0.000 0.274 178 V C 0.041 176.032 176.094 -0.172 0.000 1.028 178 V CA -1.281 60.915 62.300 -0.173 0.000 0.851 178 V CB 0.662 32.343 31.823 -0.236 0.000 1.000 178 V HN 0.223 nan 8.190 nan 0.000 0.456 179 N N 7.807 126.394 118.700 -0.187 0.000 2.411 179 N HA 0.044 4.793 4.740 0.015 0.000 0.261 179 N C -1.498 173.828 175.510 -0.307 0.000 1.248 179 N CA -1.301 51.538 53.050 -0.351 0.000 0.885 179 N CB 1.600 39.655 38.487 -0.721 0.000 1.062 179 N HN 0.259 nan 8.380 nan 0.000 0.471 180 P HA -0.108 nan 4.420 nan 0.000 0.218 180 P C 0.213 177.421 177.300 -0.153 0.000 1.146 180 P CA 1.230 64.230 63.100 -0.167 0.000 0.813 180 P CB 0.266 31.882 31.700 -0.139 0.000 0.778 181 D N -2.449 117.793 120.400 -0.263 0.000 2.363 181 D HA -0.061 4.587 4.640 0.015 0.000 0.220 181 D C 0.837 177.135 176.300 -0.004 0.000 0.994 181 D CA 0.830 54.728 54.000 -0.171 0.000 0.890 181 D CB -0.065 40.621 40.800 -0.191 0.000 0.906 181 D HN 0.278 nan 8.370 nan 0.000 0.530 182 Y N 0.367 120.641 120.300 -0.043 0.000 2.444 182 Y HA 0.233 4.792 4.550 0.015 0.000 0.249 182 Y C 2.032 177.910 175.900 -0.036 0.000 1.134 182 Y CA -0.601 57.471 58.100 -0.046 0.000 1.261 182 Y CB -0.137 38.295 38.460 -0.046 0.000 1.143 182 Y HN -0.139 nan 8.280 nan 0.000 0.523 183 R N 0.827 121.385 120.500 0.096 0.000 2.127 183 R HA -0.166 4.183 4.340 0.015 0.000 0.238 183 R C 1.449 177.794 176.300 0.074 0.000 1.134 183 R CA 1.648 57.791 56.100 0.072 0.000 0.975 183 R CB -0.415 29.900 30.300 0.025 0.000 0.865 183 R HN 0.403 nan 8.270 nan 0.000 0.447 184 D N 0.254 120.691 120.400 0.062 0.000 2.309 184 D HA -0.172 4.477 4.640 0.015 0.000 0.212 184 D C 1.240 177.578 176.300 0.062 0.000 0.968 184 D CA 0.948 54.987 54.000 0.065 0.000 0.882 184 D CB -0.247 40.590 40.800 0.062 0.000 0.918 184 D HN 0.172 nan 8.370 nan 0.000 0.503 185 R N -0.290 120.215 120.500 0.009 0.000 2.317 185 R HA 0.312 4.661 4.340 0.015 0.000 0.208 185 R C 0.269 176.549 176.300 -0.032 0.000 0.914 185 R CA -0.203 55.824 56.100 -0.122 0.000 1.060 185 R CB 0.294 30.410 30.300 -0.306 0.000 1.015 185 R HN 0.221 nan 8.270 nan 0.000 0.498 186 I N 1.136 121.736 120.570 0.049 0.000 2.291 186 I HA 0.065 4.244 4.170 0.015 0.000 0.292 186 I C 1.317 177.463 176.117 0.048 0.000 1.064 186 I CA -0.267 61.068 61.300 0.058 0.000 1.269 186 I CB 1.561 39.645 38.000 0.140 0.000 1.418 186 I HN 0.125 nan 8.210 nan 0.000 0.485 187 A N 7.741 130.540 122.820 -0.034 0.000 1.940 187 A HA -0.050 4.279 4.320 0.015 0.000 0.219 187 A C 0.548 178.167 177.584 0.059 0.000 1.176 187 A CA 1.520 53.546 52.037 -0.019 0.000 0.631 187 A CB -0.206 18.704 19.000 -0.150 0.000 0.814 187 A HN 0.732 nan 8.150 nan 0.000 0.446 188 F N -5.296 114.699 119.950 0.074 0.000 2.746 188 F HA 0.593 5.130 4.527 0.015 0.000 0.311 188 F C -1.442 174.383 175.800 0.043 0.000 1.135 188 F CA -1.493 56.532 58.000 0.043 0.000 0.954 188 F CB 0.777 39.774 39.000 -0.005 0.000 1.276 188 F HN -0.049 nan 8.300 nan 0.000 0.440 189 L N 2.569 123.984 121.223 0.320 0.000 2.319 189 L HA 0.522 4.871 4.340 0.015 0.000 0.281 189 L C -0.635 176.311 176.870 0.127 0.000 1.005 189 L CA -0.378 54.569 54.840 0.178 0.000 0.828 189 L CB 1.525 43.691 42.059 0.178 0.000 1.227 189 L HN 0.777 nan 8.230 nan 0.000 0.415 190 E N 4.892 125.165 120.200 0.122 0.000 2.316 190 E HA 0.061 4.420 4.350 0.015 0.000 0.275 190 E C -0.397 176.142 176.600 -0.101 0.000 1.029 190 E CA -0.285 56.119 56.400 0.008 0.000 0.871 190 E CB 0.522 30.239 29.700 0.028 0.000 1.022 190 E HN 0.443 nan 8.360 nan 0.000 0.418 191 E N 2.310 122.471 120.200 -0.065 0.000 2.160 191 E HA -0.195 4.164 4.350 0.015 0.000 0.180 191 E C -1.861 174.642 176.600 -0.162 0.000 1.452 191 E CA 0.035 56.430 56.400 -0.009 0.000 0.683 191 E CB -0.722 28.988 29.700 0.016 0.000 1.072 191 E HN 0.503 nan 8.360 nan 0.000 0.332 192 P HA -0.155 nan 4.420 nan 0.000 0.215 192 P C 0.831 177.987 177.300 -0.239 0.000 1.157 192 P CA 1.083 63.930 63.100 -0.421 0.000 0.868 192 P CB 0.261 31.621 31.700 -0.566 0.000 0.788 193 C N -0.163 119.101 119.300 -0.059 0.000 2.407 193 C HA 0.325 4.794 4.460 0.015 0.000 0.366 193 C C 2.154 177.167 174.990 0.039 0.000 1.213 193 C CA -0.733 58.313 59.018 0.047 0.000 2.011 193 C CB 1.430 29.233 27.740 0.105 0.000 2.306 193 C HN 0.173 nan 8.230 nan 0.000 0.527 194 K N 0.693 121.122 120.400 0.049 0.000 2.147 194 K HA -0.064 4.264 4.320 0.015 0.000 0.205 194 K C 0.971 177.589 176.600 0.030 0.000 1.049 194 K CA 1.190 57.493 56.287 0.026 0.000 0.936 194 K CB -0.693 31.822 32.500 0.025 0.000 0.722 194 K HN 0.900 nan 8.250 nan 0.000 0.446 195 T N -2.088 112.499 114.554 0.056 0.000 2.912 195 T HA 0.376 4.735 4.350 0.015 0.000 0.288 195 T C 1.031 175.789 174.700 0.097 0.000 1.030 195 T CA -0.954 61.175 62.100 0.049 0.000 1.020 195 T CB 2.579 71.470 68.868 0.039 0.000 1.056 195 T HN -0.113 nan 8.240 nan 0.000 0.480 196 R N 0.797 121.329 120.500 0.054 0.000 2.081 196 R HA -0.094 4.255 4.340 0.015 0.000 0.235 196 R C 1.438 177.869 176.300 0.218 0.000 1.131 196 R CA 1.688 57.849 56.100 0.101 0.000 0.960 196 R CB -0.521 29.639 30.300 -0.233 0.000 0.856 196 R HN 0.719 nan 8.270 nan 0.000 0.436 197 D N 0.691 121.162 120.400 0.118 0.000 2.117 197 D HA -0.133 4.516 4.640 0.015 0.000 0.197 197 D C 1.463 177.859 176.300 0.161 0.000 0.987 197 D CA 1.207 55.283 54.000 0.127 0.000 0.829 197 D CB -0.241 40.605 40.800 0.076 0.000 0.961 197 D HN 0.119 nan 8.370 nan 0.000 0.460 198 D N -0.408 120.084 120.400 0.152 0.000 2.117 198 D HA -0.055 4.594 4.640 0.015 0.000 0.198 198 D C 2.126 178.563 176.300 0.228 0.000 0.982 198 D CA 0.653 54.754 54.000 0.168 0.000 0.828 198 D CB -0.285 40.599 40.800 0.141 0.000 0.967 198 D HN 0.016 nan 8.370 nan 0.000 0.464 199 S N 0.273 116.120 115.700 0.245 0.000 2.356 199 S HA -0.116 4.363 4.470 0.015 0.000 0.223 199 S C 1.920 176.699 174.600 0.298 0.000 1.032 199 S CA 0.803 59.159 58.200 0.261 0.000 1.005 199 S CB 0.036 63.433 63.200 0.329 0.000 0.867 199 S HN 0.241 nan 8.310 nan 0.000 0.449 200 R N 0.864 121.549 120.500 0.307 0.000 2.081 200 R HA -0.037 4.312 4.340 0.015 0.000 0.235 200 R C 2.558 178.978 176.300 0.200 0.000 1.131 200 R CA 1.271 57.519 56.100 0.247 0.000 0.960 200 R CB -0.472 29.984 30.300 0.259 0.000 0.856 200 R HN 0.408 nan 8.270 nan 0.000 0.436 201 A N 0.745 123.686 122.820 0.202 0.000 1.898 201 A HA -0.192 4.137 4.320 0.015 0.000 0.216 201 A C 1.954 179.652 177.584 0.189 0.000 1.181 201 A CA 1.114 53.249 52.037 0.163 0.000 0.620 201 A CB -0.652 18.437 19.000 0.148 0.000 0.819 201 A HN 0.424 nan 8.150 nan 0.000 0.442 202 F N 1.114 121.125 119.950 0.102 0.000 2.126 202 F HA -0.093 4.442 4.527 0.014 0.000 0.299 202 F C 2.405 178.263 175.800 0.097 0.000 1.096 202 F CA 1.372 59.439 58.000 0.111 0.000 1.255 202 F CB -0.323 38.770 39.000 0.156 0.000 0.997 202 F HN 0.249 nan 8.300 nan 0.000 0.479 203 A N 0.926 123.878 122.820 0.220 0.000 1.877 203 A HA -0.159 4.170 4.320 0.015 0.000 0.216 203 A C 2.343 179.911 177.584 -0.026 0.000 1.186 203 A CA 1.701 53.788 52.037 0.082 0.000 0.620 203 A CB -0.766 18.319 19.000 0.141 0.000 0.822 203 A HN 0.468 nan 8.150 nan 0.000 0.443 204 R N -0.603 119.908 120.500 0.019 0.000 2.081 204 R HA -0.089 4.260 4.340 0.015 0.000 0.235 204 R C 2.067 178.344 176.300 -0.038 0.000 1.131 204 R CA 1.371 57.472 56.100 0.003 0.000 0.960 204 R CB -0.218 30.101 30.300 0.032 0.000 0.856 204 R HN 0.514 nan 8.270 nan 0.000 0.436 205 E N -0.244 119.921 120.200 -0.059 0.000 2.076 205 E HA -0.095 4.264 4.350 0.015 0.000 0.190 205 E C 2.022 178.534 176.600 -0.146 0.000 0.979 205 E CA 1.796 58.147 56.400 -0.081 0.000 0.807 205 E CB -0.143 29.524 29.700 -0.054 0.000 0.761 205 E HN 0.430 nan 8.360 nan 0.000 0.454 206 T N -2.835 111.556 114.554 -0.271 0.000 3.081 206 T HA 0.205 4.564 4.350 0.015 0.000 0.255 206 T C 1.554 176.134 174.700 -0.199 0.000 1.113 206 T CA 0.839 62.753 62.100 -0.310 0.000 1.082 206 T CB 0.197 68.695 68.868 -0.616 0.000 0.939 206 T HN 0.243 nan 8.240 nan 0.000 0.506 207 G N 1.510 110.220 108.800 -0.150 0.000 2.155 207 G HA2 -0.224 3.745 3.960 0.015 0.000 0.257 207 G HA3 -0.224 3.745 3.960 0.015 0.000 0.257 207 G C 0.019 174.894 174.900 -0.042 0.000 0.983 207 G CA 0.234 45.291 45.100 -0.073 0.000 0.676 207 G HN 0.676 nan 8.290 nan 0.000 0.528 208 I N 1.535 122.061 120.570 -0.073 0.000 2.325 208 I HA 0.521 4.700 4.170 0.015 0.000 0.291 208 I C 1.092 177.289 176.117 0.135 0.000 1.019 208 I CA -0.345 60.992 61.300 0.062 0.000 1.302 208 I CB 1.377 39.461 38.000 0.139 0.000 1.401 208 I HN 0.289 nan 8.210 nan 0.000 0.485 209 A N 7.940 130.846 122.820 0.143 0.000 2.445 209 A HA 0.542 4.871 4.320 0.015 0.000 0.242 209 A C -0.077 177.613 177.584 0.177 0.000 1.075 209 A CA -0.112 52.007 52.037 0.136 0.000 0.777 209 A CB 0.221 19.306 19.000 0.142 0.000 1.013 209 A HN 0.768 nan 8.150 nan 0.000 0.493 210 I N -1.846 118.760 120.570 0.061 0.000 3.067 210 I HA 0.920 5.099 4.170 0.015 0.000 0.312 210 I C -0.074 175.916 176.117 -0.213 0.000 1.073 210 I CA -1.156 60.126 61.300 -0.030 0.000 1.016 210 I CB 2.281 40.182 38.000 -0.165 0.000 1.227 210 I HN 0.688 nan 8.210 nan 0.000 0.456 211 A N 1.794 124.435 122.820 -0.299 0.000 2.454 211 A HA 0.711 5.040 4.320 0.015 0.000 0.302 211 A C -1.880 175.448 177.584 -0.427 0.000 1.079 211 A CA -0.615 51.136 52.037 -0.477 0.000 0.731 211 A CB 0.850 19.435 19.000 -0.692 0.000 1.299 211 A HN 0.826 nan 8.150 nan 0.000 0.413 212 W N 0.609 121.841 121.300 -0.114 0.000 2.449 212 W HA 0.521 5.189 4.660 0.014 0.000 0.331 212 W C 0.441 176.843 176.519 -0.195 0.000 1.119 212 W CA -0.184 57.088 57.345 -0.122 0.000 1.240 212 W CB 1.460 30.864 29.460 -0.094 0.000 1.251 212 W HN 0.929 nan 8.180 nan 0.000 0.576 213 D N -0.095 120.358 120.400 0.089 0.000 2.797 213 D HA -0.142 4.507 4.640 0.015 0.000 0.151 213 D C 1.588 177.839 176.300 -0.080 0.000 1.472 213 D CA 0.291 54.270 54.000 -0.036 0.000 1.553 213 D CB -0.491 40.291 40.800 -0.030 0.000 1.590 213 D HN 0.506 nan 8.370 nan 0.000 0.217 214 E N 0.718 120.897 120.200 -0.034 0.000 2.147 214 E HA -0.175 4.183 4.350 0.015 0.000 0.199 214 E C 1.735 178.253 176.600 -0.137 0.000 1.005 214 E CA 1.951 58.316 56.400 -0.058 0.000 0.810 214 E CB -0.009 29.675 29.700 -0.027 0.000 0.736 214 E HN 0.150 nan 8.360 nan 0.000 0.460 215 S N 0.354 115.956 115.700 -0.163 0.000 2.374 215 S HA -0.198 4.281 4.470 0.015 0.000 0.227 215 S C 1.769 176.039 174.600 -0.550 0.000 1.037 215 S CA 1.271 59.290 58.200 -0.301 0.000 1.024 215 S CB -0.286 62.664 63.200 -0.417 0.000 0.861 215 S HN 0.232 nan 8.310 nan 0.000 0.456 216 L N 1.099 121.832 121.223 -0.816 0.000 2.362 216 L HA 0.024 4.372 4.340 0.015 0.000 0.219 216 L C 2.170 178.762 176.870 -0.464 0.000 1.134 216 L CA 1.285 55.438 54.840 -1.146 0.000 0.807 216 L CB -0.359 41.236 42.059 -0.773 0.000 0.927 216 L HN 0.181 nan 8.230 nan 0.000 0.447 217 R N -0.708 119.620 120.500 -0.286 0.000 2.317 217 R HA 0.123 4.472 4.340 0.015 0.000 0.208 217 R C 0.049 176.293 176.300 -0.093 0.000 0.914 217 R CA -0.006 56.010 56.100 -0.140 0.000 1.060 217 R CB 0.087 30.328 30.300 -0.098 0.000 1.015 217 R HN 0.402 nan 8.270 nan 0.000 0.498 218 E N 1.722 121.862 120.200 -0.101 0.000 2.277 218 E HA 0.214 4.573 4.350 0.015 0.000 0.274 218 E C -2.311 174.281 176.600 -0.014 0.000 1.022 218 E CA -2.310 54.057 56.400 -0.055 0.000 0.853 218 E CB 0.908 30.568 29.700 -0.067 0.000 1.086 218 E HN -0.102 nan 8.360 nan 0.000 0.397 219 P HA -0.010 nan 4.420 nan 0.000 0.270 219 P C -0.499 176.800 177.300 -0.003 0.000 1.223 219 P CA 0.176 63.274 63.100 -0.003 0.000 0.785 219 P CB 0.377 32.070 31.700 -0.012 0.000 0.923 220 D N -2.374 118.025 120.400 -0.001 0.000 2.946 220 D HA -0.225 4.423 4.640 0.015 0.000 0.202 220 D C 0.035 176.299 176.300 -0.060 0.000 1.068 220 D CA 0.866 54.847 54.000 -0.033 0.000 1.011 220 D CB -2.057 38.713 40.800 -0.050 0.000 1.105 220 D HN 0.413 nan 8.370 nan 0.000 0.425 221 F N 1.311 121.163 119.950 -0.162 0.000 2.529 221 F HA 0.358 4.893 4.527 0.013 0.000 0.365 221 F C 0.402 176.058 175.800 -0.240 0.000 1.102 221 F CA 0.349 58.195 58.000 -0.257 0.000 1.271 221 F CB 0.528 39.339 39.000 -0.314 0.000 1.120 221 F HN 0.036 nan 8.300 nan 0.000 0.579 222 A N 6.000 128.101 122.820 -1.199 0.000 2.414 222 A HA 0.594 4.923 4.320 0.015 0.000 0.306 222 A C -1.537 175.385 177.584 -1.104 0.000 1.054 222 A CA -0.657 50.920 52.037 -0.767 0.000 0.724 222 A CB 0.485 19.264 19.000 -0.368 0.000 1.267 222 A HN 0.663 nan 8.150 nan 0.000 0.418 223 F N 1.770 121.502 119.950 -0.362 0.000 2.466 223 F HA 0.442 4.979 4.527 0.018 0.000 0.363 223 F C 0.481 176.218 175.800 -0.104 0.000 1.109 223 F CA 0.612 58.538 58.000 -0.122 0.000 1.161 223 F CB 1.066 40.107 39.000 0.068 0.000 1.117 223 F HN 0.328 nan 8.300 nan 0.000 0.539 224 V N 3.328 123.243 119.914 0.002 0.000 2.925 224 V HA 0.786 4.915 4.120 0.015 0.000 0.311 224 V C -0.641 175.513 176.094 0.099 0.000 1.104 224 V CA -1.032 61.286 62.300 0.029 0.000 0.954 224 V CB 2.043 33.834 31.823 -0.055 0.000 1.022 224 V HN 0.760 nan 8.190 nan 0.000 0.427 225 A N 4.357 127.230 122.820 0.089 0.000 2.450 225 A HA 0.663 4.992 4.320 0.015 0.000 0.255 225 A C -0.204 177.437 177.584 0.095 0.000 1.096 225 A CA 0.095 52.190 52.037 0.097 0.000 0.778 225 A CB 0.013 19.057 19.000 0.074 0.000 1.031 225 A HN 0.860 nan 8.150 nan 0.000 0.494 226 E N 1.233 121.502 120.200 0.115 0.000 2.291 226 E HA 0.228 4.587 4.350 0.015 0.000 0.276 226 E C -1.022 175.635 176.600 0.096 0.000 0.896 226 E CA -0.593 55.880 56.400 0.122 0.000 0.774 226 E CB 1.798 31.622 29.700 0.206 0.000 1.227 226 E HN 0.816 nan 8.360 nan 0.000 0.413 227 E N 1.385 121.633 120.200 0.080 0.000 2.480 227 E HA 0.135 4.494 4.350 0.015 0.000 0.258 227 E C 0.750 177.384 176.600 0.057 0.000 0.984 227 E CA 1.279 57.715 56.400 0.061 0.000 0.930 227 E CB 0.142 29.873 29.700 0.051 0.000 0.936 227 E HN 0.774 nan 8.360 nan 0.000 0.466 228 G N 2.846 111.670 108.800 0.040 0.000 2.234 228 G HA2 -0.253 3.716 3.960 0.015 0.000 0.235 228 G HA3 -0.253 3.716 3.960 0.015 0.000 0.235 228 G C 0.026 174.918 174.900 -0.012 0.000 0.997 228 G CA 0.014 45.132 45.100 0.029 0.000 0.623 228 G HN 0.550 nan 8.290 nan 0.000 0.514 229 V N 2.037 121.933 119.914 -0.030 0.000 2.406 229 V HA 0.608 4.737 4.120 0.015 0.000 0.272 229 V C 1.116 177.182 176.094 -0.048 0.000 1.043 229 V CA -0.352 61.865 62.300 -0.137 0.000 0.915 229 V CB 1.505 33.240 31.823 -0.146 0.000 0.988 229 V HN 0.284 nan 8.190 nan 0.000 0.466 230 R N 2.750 123.217 120.500 -0.054 0.000 2.419 230 R HA 0.591 4.939 4.340 0.015 0.000 0.235 230 R C 0.178 176.478 176.300 -0.000 0.000 0.899 230 R CA 0.511 56.623 56.100 0.019 0.000 1.048 230 R CB 1.082 31.434 30.300 0.087 0.000 1.182 230 R HN 0.723 nan 8.270 nan 0.000 0.544 231 A N 0.222 122.969 122.820 -0.121 0.000 2.599 231 A HA 0.646 4.975 4.320 0.015 0.000 0.290 231 A C -1.122 176.305 177.584 -0.262 0.000 1.101 231 A CA -0.545 51.373 52.037 -0.198 0.000 0.674 231 A CB 1.392 20.114 19.000 -0.463 0.000 1.277 231 A HN -0.063 nan 8.150 nan 0.000 0.419 232 V N -1.725 118.074 119.914 -0.191 0.000 2.823 232 V HA 0.896 5.025 4.120 0.015 0.000 0.312 232 V C -0.814 175.148 176.094 -0.221 0.000 1.072 232 V CA -0.816 61.408 62.300 -0.126 0.000 0.937 232 V CB 1.450 33.328 31.823 0.092 0.000 1.013 232 V HN 0.923 nan 8.190 nan 0.000 0.430 233 V N 4.784 124.578 119.914 -0.201 0.000 2.384 233 V HA 0.553 4.681 4.120 0.015 0.000 0.287 233 V C -0.236 175.793 176.094 -0.108 0.000 1.020 233 V CA -0.252 61.953 62.300 -0.158 0.000 0.850 233 V CB 1.292 33.027 31.823 -0.147 0.000 0.987 233 V HN 0.802 nan 8.190 nan 0.000 0.436 234 I N 4.948 125.460 120.570 -0.097 0.000 2.382 234 I HA 0.431 4.610 4.170 0.015 0.000 0.286 234 I C 0.048 176.091 176.117 -0.124 0.000 1.002 234 I CA -0.499 60.738 61.300 -0.105 0.000 1.135 234 I CB 1.693 39.636 38.000 -0.095 0.000 1.288 234 I HN 0.460 nan 8.210 nan 0.000 0.448 235 K N 7.754 128.067 120.400 -0.145 0.000 2.296 235 K HA 0.292 4.621 4.320 0.015 0.000 0.257 235 K C -1.924 174.518 176.600 -0.264 0.000 1.088 235 K CA -1.533 54.642 56.287 -0.187 0.000 0.980 235 K CB 1.262 33.664 32.500 -0.164 0.000 1.430 235 K HN 0.228 nan 8.250 nan 0.000 0.441 236 P HA -0.196 nan 4.420 nan 0.000 0.216 236 P C 0.999 177.864 177.300 -0.725 0.000 1.150 236 P CA 1.322 64.038 63.100 -0.639 0.000 0.843 236 P CB 0.296 31.355 31.700 -1.069 0.000 0.787 237 T N -0.672 113.448 114.554 -0.722 0.000 2.803 237 T HA -0.099 4.260 4.350 0.015 0.000 0.269 237 T C 1.572 176.202 174.700 -0.117 0.000 1.052 237 T CA 1.091 63.010 62.100 -0.302 0.000 1.136 237 T CB -0.694 68.097 68.868 -0.130 0.000 0.864 237 T HN 0.102 nan 8.240 nan 0.000 0.467 238 L N 0.069 121.212 121.223 -0.133 0.000 2.249 238 L HA 0.027 4.376 4.340 0.015 0.000 0.207 238 L C 2.770 179.609 176.870 -0.052 0.000 1.090 238 L CA 0.832 55.638 54.840 -0.056 0.000 0.802 238 L CB -0.779 41.258 42.059 -0.037 0.000 0.947 238 L HN 0.219 nan 8.230 nan 0.000 0.453 239 T N -0.568 113.932 114.554 -0.090 0.000 2.698 239 T HA 0.245 4.604 4.350 0.015 0.000 0.260 239 T C 0.975 175.668 174.700 -0.013 0.000 1.044 239 T CA 1.192 63.255 62.100 -0.062 0.000 1.149 239 T CB 0.045 68.864 68.868 -0.082 0.000 0.864 239 T HN 0.573 nan 8.240 nan 0.000 0.419 240 G N 0.743 109.555 108.800 0.019 0.000 2.288 240 G HA2 0.215 4.183 3.960 0.015 0.000 0.227 240 G HA3 0.215 4.183 3.960 0.015 0.000 0.227 240 G C -0.421 174.577 174.900 0.163 0.000 1.339 240 G CA -0.253 44.893 45.100 0.078 0.000 1.057 240 G HN 0.724 nan 8.290 nan 0.000 0.470 241 S N -0.211 115.560 115.700 0.118 0.000 2.584 241 S HA 0.367 4.846 4.470 0.015 0.000 0.270 241 S C 1.576 176.284 174.600 0.181 0.000 1.346 241 S CA 0.479 58.758 58.200 0.132 0.000 1.018 241 S CB 1.369 64.604 63.200 0.058 0.000 0.899 241 S HN 1.798 nan 8.310 nan 0.000 0.542 242 L N 1.076 122.418 121.223 0.198 0.000 2.079 242 L HA -0.047 4.302 4.340 0.015 0.000 0.210 242 L C 2.194 179.134 176.870 0.117 0.000 1.081 242 L CA 1.980 56.943 54.840 0.204 0.000 0.752 242 L CB -1.180 41.002 42.059 0.206 0.000 0.896 242 L HN 0.815 nan 8.230 nan 0.000 0.433 243 E N -0.120 120.137 120.200 0.095 0.000 2.077 243 E HA -0.247 4.112 4.350 0.015 0.000 0.193 243 E C 2.176 178.795 176.600 0.032 0.000 0.989 243 E CA 1.566 58.004 56.400 0.063 0.000 0.800 243 E CB -0.357 29.383 29.700 0.066 0.000 0.746 243 E HN 0.508 nan 8.360 nan 0.000 0.452 244 K N 0.572 120.998 120.400 0.043 0.000 2.057 244 K HA -0.105 4.224 4.320 0.015 0.000 0.206 244 K C 1.964 178.567 176.600 0.005 0.000 1.050 244 K CA 1.061 57.366 56.287 0.030 0.000 0.935 244 K CB -0.038 32.487 32.500 0.042 0.000 0.715 244 K HN -0.005 nan 8.250 nan 0.000 0.439 245 V N 1.556 121.476 119.914 0.009 0.000 2.332 245 V HA -0.269 3.860 4.120 0.015 0.000 0.248 245 V C 2.565 178.602 176.094 -0.095 0.000 1.055 245 V CA 2.215 64.494 62.300 -0.034 0.000 1.038 245 V CB -0.596 31.223 31.823 -0.007 0.000 0.651 245 V HN 0.430 nan 8.190 nan 0.000 0.450 246 R N 0.115 120.554 120.500 -0.102 0.000 2.081 246 R HA -0.203 4.146 4.340 0.015 0.000 0.235 246 R C 2.254 178.446 176.300 -0.179 0.000 1.131 246 R CA 2.015 58.001 56.100 -0.190 0.000 0.960 246 R CB -0.249 29.929 30.300 -0.204 0.000 0.856 246 R HN 0.627 nan 8.270 nan 0.000 0.436 247 E N 0.109 120.243 120.200 -0.111 0.000 2.110 247 E HA -0.234 4.125 4.350 0.015 0.000 0.193 247 E C 2.202 178.675 176.600 -0.212 0.000 0.988 247 E CA 1.473 57.802 56.400 -0.118 0.000 0.804 247 E CB 0.006 29.680 29.700 -0.043 0.000 0.745 247 E HN 0.538 nan 8.360 nan 0.000 0.458 248 Q N 0.216 119.913 119.800 -0.171 0.000 2.083 248 Q HA -0.108 4.241 4.340 0.015 0.000 0.198 248 Q C 2.440 178.184 176.000 -0.426 0.000 0.969 248 Q CA 1.125 56.785 55.803 -0.239 0.000 0.838 248 Q CB 0.019 28.789 28.738 0.054 0.000 0.900 248 Q HN 0.152 nan 8.270 nan 0.000 0.436 249 V N 1.539 121.247 119.914 -0.343 0.000 2.287 249 V HA -0.311 3.818 4.120 0.015 0.000 0.248 249 V C 2.240 177.948 176.094 -0.642 0.000 1.053 249 V CA 1.989 63.994 62.300 -0.492 0.000 1.027 249 V CB -0.647 30.916 31.823 -0.433 0.000 0.646 249 V HN 0.396 nan 8.190 nan 0.000 0.447 250 Q N -0.288 119.245 119.800 -0.445 0.000 2.084 250 Q HA -0.184 4.165 4.340 0.015 0.000 0.202 250 Q C 2.435 178.242 176.000 -0.321 0.000 0.978 250 Q CA 1.759 57.372 55.803 -0.316 0.000 0.844 250 Q CB -0.427 28.196 28.738 -0.191 0.000 0.898 250 Q HN 0.680 nan 8.270 nan 0.000 0.426 251 A N 1.249 123.769 122.820 -0.499 0.000 1.933 251 A HA -0.120 4.208 4.320 0.015 0.000 0.218 251 A C 2.321 179.582 177.584 -0.539 0.000 1.175 251 A CA 1.578 53.249 52.037 -0.609 0.000 0.628 251 A CB -0.719 17.548 19.000 -1.221 0.000 0.814 251 A HN 0.397 nan 8.150 nan 0.000 0.444 252 A N -0.550 121.906 122.820 -0.606 0.000 1.858 252 A HA -0.209 4.120 4.320 0.015 0.000 0.216 252 A C 1.925 179.508 177.584 -0.002 0.000 1.190 252 A CA 1.724 53.665 52.037 -0.160 0.000 0.617 252 A CB -1.134 17.810 19.000 -0.094 0.000 0.827 252 A HN 0.754 nan 8.150 nan 0.000 0.443 253 H N -0.797 118.209 119.070 -0.107 0.000 2.387 253 H HA -0.056 4.508 4.556 0.013 0.000 0.299 253 H C 2.413 177.712 175.328 -0.048 0.000 1.099 253 H CA 0.693 56.701 56.048 -0.067 0.000 1.315 253 H CB 0.005 29.718 29.762 -0.081 0.000 1.380 253 H HN 0.573 nan 8.280 nan 0.000 0.513 254 A N 0.783 123.642 122.820 0.064 0.000 2.015 254 A HA -0.077 4.252 4.320 0.015 0.000 0.219 254 A C 2.110 179.721 177.584 0.044 0.000 1.163 254 A CA 0.902 52.958 52.037 0.031 0.000 0.646 254 A CB -0.332 18.664 19.000 -0.007 0.000 0.806 254 A HN 0.325 nan 8.150 nan 0.000 0.448 255 L N -1.341 119.919 121.223 0.063 0.000 2.591 255 L HA 0.184 4.533 4.340 0.015 0.000 0.228 255 L C 1.574 178.493 176.870 0.081 0.000 1.133 255 L CA 0.534 55.424 54.840 0.084 0.000 0.880 255 L CB -0.108 42.032 42.059 0.136 0.000 1.033 255 L HN 0.582 nan 8.230 nan 0.000 0.450 256 G N 0.533 109.378 108.800 0.076 0.000 2.136 256 G HA2 -0.257 3.712 3.960 0.015 0.000 0.242 256 G HA3 -0.257 3.712 3.960 0.015 0.000 0.242 256 G C 0.119 175.067 174.900 0.080 0.000 0.989 256 G CA -0.112 45.026 45.100 0.062 0.000 0.682 256 G HN 0.229 nan 8.290 nan 0.000 0.522 257 L N 0.445 121.738 121.223 0.116 0.000 2.399 257 L HA 0.578 4.926 4.340 0.015 0.000 0.265 257 L C 0.960 177.918 176.870 0.146 0.000 1.089 257 L CA -0.776 54.133 54.840 0.116 0.000 0.802 257 L CB 1.270 43.407 42.059 0.131 0.000 1.180 257 L HN 0.085 nan 8.230 nan 0.000 0.454 258 T N 1.327 115.943 114.554 0.105 0.000 2.897 258 T HA 0.507 4.865 4.350 0.015 0.000 0.294 258 T C -0.113 174.630 174.700 0.072 0.000 1.004 258 T CA -0.417 61.754 62.100 0.118 0.000 1.106 258 T CB 1.272 70.209 68.868 0.114 0.000 0.949 258 T HN 0.646 nan 8.240 nan 0.000 0.520 259 A N 2.871 125.752 122.820 0.101 0.000 2.330 259 A HA 0.691 5.020 4.320 0.015 0.000 0.313 259 A C -0.677 176.912 177.584 0.008 0.000 1.124 259 A CA -0.644 51.384 52.037 -0.015 0.000 0.774 259 A CB 0.946 19.842 19.000 -0.174 0.000 1.198 259 A HN 0.659 nan 8.150 nan 0.000 0.465 260 V N 4.208 124.103 119.914 -0.031 0.000 2.417 260 V HA 0.331 4.460 4.120 0.015 0.000 0.291 260 V C -0.261 175.822 176.094 -0.018 0.000 1.024 260 V CA -0.693 61.614 62.300 0.013 0.000 0.861 260 V CB 1.408 33.274 31.823 0.071 0.000 0.985 260 V HN 0.716 nan 8.190 nan 0.000 0.436 261 I N 3.767 124.335 120.570 -0.002 0.000 2.416 261 I HA 0.380 4.559 4.170 0.015 0.000 0.288 261 I C 0.506 176.617 176.117 -0.010 0.000 1.051 261 I CA 0.779 62.067 61.300 -0.019 0.000 1.375 261 I CB 1.074 39.077 38.000 0.004 0.000 1.407 261 I HN 0.707 nan 8.210 nan 0.000 0.516 262 S N 4.445 120.116 115.700 -0.048 0.000 2.570 262 S HA 0.440 4.919 4.470 0.015 0.000 0.286 262 S C -0.345 174.200 174.600 -0.091 0.000 1.099 262 S CA -0.446 57.723 58.200 -0.053 0.000 0.913 262 S CB 1.684 64.849 63.200 -0.057 0.000 1.085 262 S HN 0.652 nan 8.310 nan 0.000 0.480 263 S N 1.930 117.578 115.700 -0.087 0.000 2.549 263 S HA 0.322 4.801 4.470 0.015 0.000 0.279 263 S C 0.250 174.759 174.600 -0.152 0.000 1.321 263 S CA -0.363 57.775 58.200 -0.103 0.000 1.054 263 S CB 0.400 63.537 63.200 -0.105 0.000 0.899 263 S HN 0.645 nan 8.310 nan 0.000 0.497 264 S N 4.584 120.198 115.700 -0.144 0.000 2.562 264 S HA 0.335 4.814 4.470 0.015 0.000 0.246 264 S C 0.345 174.867 174.600 -0.130 0.000 1.056 264 S CA -0.461 57.629 58.200 -0.183 0.000 1.042 264 S CB -0.725 62.378 63.200 -0.161 0.000 0.822 264 S HN 0.801 nan 8.310 nan 0.000 0.465 265 I N 0.422 120.926 120.570 -0.111 0.000 6.214 265 I HA -0.242 3.937 4.170 0.015 0.000 0.126 265 I C -0.130 175.988 176.117 0.002 0.000 1.821 265 I CA 0.145 61.400 61.300 -0.075 0.000 2.045 265 I CB -1.768 36.177 38.000 -0.092 0.000 3.452 265 I HN 0.287 nan 8.210 nan 0.000 0.172 266 E N 1.576 121.798 120.200 0.036 0.000 2.409 266 E HA 0.330 4.688 4.350 0.015 0.000 0.257 266 E C 0.878 177.547 176.600 0.114 0.000 1.150 266 E CA 0.414 56.899 56.400 0.142 0.000 0.942 266 E CB 0.525 30.337 29.700 0.186 0.000 0.979 266 E HN 0.479 nan 8.360 nan 0.000 0.447 267 S N 0.130 115.928 115.700 0.164 0.000 2.626 267 S HA -0.002 4.477 4.470 0.015 0.000 0.257 267 S C 1.322 175.939 174.600 0.029 0.000 1.288 267 S CA -0.013 58.177 58.200 -0.017 0.000 0.980 267 S CB 0.818 63.861 63.200 -0.261 0.000 0.975 267 S HN 0.573 nan 8.310 nan 0.000 0.577 268 S N 0.402 116.087 115.700 -0.025 0.000 2.402 268 S HA -0.178 4.301 4.470 0.015 0.000 0.233 268 S C 1.786 176.432 174.600 0.076 0.000 1.030 268 S CA 1.202 59.427 58.200 0.042 0.000 1.003 268 S CB -1.084 62.123 63.200 0.012 0.000 0.813 268 S HN 0.682 nan 8.310 nan 0.000 0.477 269 L N 1.675 122.891 121.223 -0.012 0.000 1.970 269 L HA 0.016 4.365 4.340 0.015 0.000 0.212 269 L C 2.725 179.661 176.870 0.110 0.000 1.071 269 L CA 1.870 56.678 54.840 -0.053 0.000 0.751 269 L CB -1.175 40.682 42.059 -0.336 0.000 0.889 269 L HN 0.477 nan 8.230 nan 0.000 0.432 270 G N -0.470 108.464 108.800 0.223 0.000 2.422 270 G HA2 -0.217 3.752 3.960 0.015 0.000 0.218 270 G HA3 -0.217 3.752 3.960 0.015 0.000 0.218 270 G C 1.559 176.633 174.900 0.289 0.000 1.146 270 G CA 0.830 46.112 45.100 0.303 0.000 0.769 270 G HN 0.380 nan 8.290 nan 0.000 0.547 271 L N 1.196 122.566 121.223 0.245 0.000 2.042 271 L HA -0.135 4.214 4.340 0.015 0.000 0.210 271 L C 3.400 180.568 176.870 0.497 0.000 1.076 271 L CA 1.857 56.866 54.840 0.281 0.000 0.749 271 L CB -0.940 41.206 42.059 0.146 0.000 0.893 271 L HN 0.449 nan 8.230 nan 0.000 0.432 272 T N -3.341 111.505 114.554 0.486 0.000 2.788 272 T HA -0.246 4.112 4.350 0.015 0.000 0.268 272 T C 1.766 176.656 174.700 0.317 0.000 1.044 272 T CA 1.162 63.559 62.100 0.495 0.000 1.139 272 T CB -0.323 68.743 68.868 0.330 0.000 0.867 272 T HN 0.377 nan 8.240 nan 0.000 0.454 273 Q N 0.611 120.561 119.800 0.250 0.000 2.124 273 Q HA 0.072 4.421 4.340 0.015 0.000 0.202 273 Q C 2.465 178.609 176.000 0.239 0.000 0.977 273 Q CA 1.253 57.183 55.803 0.211 0.000 0.850 273 Q CB -0.436 28.420 28.738 0.196 0.000 0.901 273 Q HN 0.535 nan 8.270 nan 0.000 0.429 274 L N 0.027 121.418 121.223 0.280 0.000 2.083 274 L HA -0.183 4.166 4.340 0.015 0.000 0.209 274 L C 2.510 179.484 176.870 0.173 0.000 1.083 274 L CA 0.853 55.832 54.840 0.232 0.000 0.752 274 L CB -0.601 41.576 42.059 0.197 0.000 0.899 274 L HN 0.215 nan 8.230 nan 0.000 0.433 275 A N 0.459 123.389 122.820 0.183 0.000 1.883 275 A HA -0.238 4.090 4.320 0.015 0.000 0.217 275 A C 2.362 179.868 177.584 -0.130 0.000 1.186 275 A CA 1.763 53.791 52.037 -0.015 0.000 0.624 275 A CB -0.481 18.379 19.000 -0.234 0.000 0.822 275 A HN 0.350 nan 8.150 nan 0.000 0.444 276 R N -0.720 119.734 120.500 -0.077 0.000 2.092 276 R HA 0.046 4.394 4.340 0.015 0.000 0.231 276 R C 1.946 178.331 176.300 0.141 0.000 1.119 276 R CA 1.371 57.460 56.100 -0.018 0.000 0.970 276 R CB -0.436 29.871 30.300 0.013 0.000 0.864 276 R HN 0.566 nan 8.270 nan 0.000 0.440 277 I N 0.614 121.301 120.570 0.194 0.000 2.252 277 I HA -0.255 3.924 4.170 0.015 0.000 0.245 277 I C 2.551 178.763 176.117 0.159 0.000 1.102 277 I CA 1.208 62.671 61.300 0.272 0.000 1.385 277 I CB -0.312 37.832 38.000 0.240 0.000 1.064 277 I HN 0.200 nan 8.210 nan 0.000 0.414 278 A N 0.662 123.540 122.820 0.097 0.000 1.877 278 A HA -0.163 4.166 4.320 0.015 0.000 0.216 278 A C 2.539 180.159 177.584 0.060 0.000 1.186 278 A CA 1.797 53.867 52.037 0.055 0.000 0.620 278 A CB -0.922 18.108 19.000 0.050 0.000 0.822 278 A HN 0.415 nan 8.150 nan 0.000 0.443 279 A N -1.685 121.167 122.820 0.054 0.000 1.978 279 A HA -0.159 4.170 4.320 0.015 0.000 0.220 279 A C 1.956 179.633 177.584 0.156 0.000 1.170 279 A CA 1.750 53.821 52.037 0.056 0.000 0.636 279 A CB -0.726 18.266 19.000 -0.013 0.000 0.810 279 A HN 0.922 nan 8.150 nan 0.000 0.448 280 W N 0.075 121.365 121.300 -0.017 0.000 2.488 280 W HA 0.087 4.752 4.660 0.008 0.000 0.304 280 W C 1.574 178.106 176.519 0.022 0.000 1.175 280 W CA 1.442 58.787 57.345 0.000 0.000 1.365 280 W CB -0.400 29.062 29.460 0.003 0.000 1.131 280 W HN 0.159 nan 8.180 nan 0.000 0.520 281 L N 0.378 121.487 121.223 -0.189 0.000 2.416 281 L HA 0.139 4.488 4.340 0.015 0.000 0.216 281 L C 1.043 177.869 176.870 -0.073 0.000 1.098 281 L CA 1.426 56.043 54.840 -0.372 0.000 0.840 281 L CB -0.649 41.135 42.059 -0.458 0.000 0.981 281 L HN 0.038 nan 8.230 nan 0.000 0.462 282 T N -4.196 110.360 114.554 0.004 0.000 3.630 282 T HA 0.260 4.619 4.350 0.015 0.000 0.238 282 T C -1.848 172.879 174.700 0.045 0.000 1.195 282 T CA -1.356 60.790 62.100 0.077 0.000 1.433 282 T CB 0.557 69.470 68.868 0.076 0.000 0.940 282 T HN -0.139 nan 8.240 nan 0.000 0.641 283 P HA -0.096 nan 4.420 nan 0.000 0.216 283 P C 0.509 177.815 177.300 0.009 0.000 1.150 283 P CA 1.270 64.384 63.100 0.024 0.000 0.843 283 P CB 0.143 31.856 31.700 0.023 0.000 0.787 284 D N -0.764 119.633 120.400 -0.005 0.000 2.358 284 D HA 0.077 4.726 4.640 0.015 0.000 0.224 284 D C -0.063 176.241 176.300 0.007 0.000 1.123 284 D CA 0.521 54.515 54.000 -0.009 0.000 0.833 284 D CB 0.035 40.815 40.800 -0.034 0.000 0.946 284 D HN 0.165 nan 8.370 nan 0.000 0.505 285 T N 1.222 115.794 114.554 0.029 0.000 2.906 285 T HA 0.300 4.659 4.350 0.015 0.000 0.302 285 T C 0.305 175.038 174.700 0.056 0.000 1.002 285 T CA -0.543 61.587 62.100 0.051 0.000 0.988 285 T CB 1.965 70.880 68.868 0.080 0.000 0.972 285 T HN 0.041 nan 8.240 nan 0.000 0.447 286 I N 6.097 126.700 120.570 0.055 0.000 2.648 286 I HA 0.233 4.411 4.170 0.015 0.000 0.284 286 I C -1.907 174.257 176.117 0.079 0.000 1.153 286 I CA -1.871 59.466 61.300 0.062 0.000 1.426 286 I CB 1.122 39.156 38.000 0.058 0.000 1.381 286 I HN 0.336 nan 8.210 nan 0.000 0.571 287 P HA 0.189 nan 4.420 nan 0.000 0.279 287 P C -0.442 176.906 177.300 0.080 0.000 1.252 287 P CA -0.410 62.741 63.100 0.086 0.000 0.811 287 P CB 0.923 32.680 31.700 0.094 0.000 1.035 288 G N 1.787 110.621 108.800 0.057 0.000 3.343 288 G HA2 0.383 4.352 3.960 0.015 0.000 0.279 288 G HA3 0.383 4.352 3.960 0.015 0.000 0.279 288 G C 0.374 175.267 174.900 -0.011 0.000 0.919 288 G CA -0.382 44.735 45.100 0.030 0.000 1.812 288 G HN 0.383 nan 8.290 nan 0.000 0.584 289 L N 0.420 121.633 121.223 -0.016 0.000 3.066 289 L HA 0.231 4.580 4.340 0.015 0.000 0.265 289 L C 0.477 177.206 176.870 -0.235 0.000 1.232 289 L CA -0.261 54.519 54.840 -0.101 0.000 1.031 289 L CB 0.693 42.739 42.059 -0.022 0.000 1.379 289 L HN 0.170 nan 8.230 nan 0.000 0.563 290 D N 1.122 121.426 120.400 -0.161 0.000 2.994 290 D HA 0.031 4.680 4.640 0.015 0.000 0.240 290 D C 1.278 177.468 176.300 -0.183 0.000 1.195 290 D CA 0.252 54.141 54.000 -0.184 0.000 0.957 290 D CB 0.299 41.041 40.800 -0.097 0.000 1.105 290 D HN 0.264 nan 8.370 nan 0.000 0.477 291 T N -2.801 111.614 114.554 -0.231 0.000 3.058 291 T HA 0.027 4.386 4.350 0.015 0.000 0.278 291 T C 1.572 176.158 174.700 -0.190 0.000 0.974 291 T CA -0.340 61.653 62.100 -0.179 0.000 0.893 291 T CB -0.095 68.683 68.868 -0.149 0.000 1.138 291 T HN 0.105 nan 8.240 nan 0.000 0.529 292 L N 2.442 123.499 121.223 -0.277 0.000 2.046 292 L HA 0.062 4.411 4.340 0.015 0.000 0.208 292 L C 1.595 178.365 176.870 -0.166 0.000 1.077 292 L CA 1.884 56.577 54.840 -0.246 0.000 0.747 292 L CB -0.664 41.175 42.059 -0.366 0.000 0.896 292 L HN 0.127 nan 8.230 nan 0.000 0.432 293 D N -0.462 119.844 120.400 -0.157 0.000 2.384 293 D HA -0.131 4.518 4.640 0.015 0.000 0.222 293 D C 2.091 178.344 176.300 -0.077 0.000 0.976 293 D CA 0.890 54.829 54.000 -0.102 0.000 0.915 293 D CB -0.015 40.733 40.800 -0.086 0.000 0.896 293 D HN 0.428 nan 8.370 nan 0.000 0.523 294 L N -0.586 120.587 121.223 -0.084 0.000 2.478 294 L HA 0.059 4.408 4.340 0.015 0.000 0.223 294 L C 1.137 177.975 176.870 -0.054 0.000 1.140 294 L CA 0.387 55.189 54.840 -0.064 0.000 0.842 294 L CB -0.163 41.854 42.059 -0.069 0.000 0.953 294 L HN -0.080 nan 8.230 nan 0.000 0.452 295 M N -1.321 118.242 119.600 -0.062 0.000 2.654 295 M HA 0.207 4.696 4.480 0.015 0.000 0.310 295 M C 0.623 176.894 176.300 -0.048 0.000 1.211 295 M CA -0.245 55.023 55.300 -0.053 0.000 0.947 295 M CB 1.811 34.372 32.600 -0.065 0.000 1.647 295 M HN -0.108 nan 8.290 nan 0.000 0.481 296 Q N -0.004 119.772 119.800 -0.039 0.000 2.402 296 Q HA 0.339 4.688 4.340 0.015 0.000 0.206 296 Q C -0.128 175.848 176.000 -0.040 0.000 0.919 296 Q CA 0.185 55.968 55.803 -0.034 0.000 0.923 296 Q CB 0.626 29.351 28.738 -0.022 0.000 1.048 296 Q HN 0.707 nan 8.270 nan 0.000 0.515 297 A N 0.502 123.290 122.820 -0.054 0.000 2.606 297 A HA 0.505 4.834 4.320 0.015 0.000 0.293 297 A C -1.383 176.148 177.584 -0.089 0.000 1.082 297 A CA -0.803 51.196 52.037 -0.064 0.000 0.685 297 A CB 1.441 20.404 19.000 -0.061 0.000 1.284 297 A HN 0.029 nan 8.150 nan 0.000 0.408 298 Q N 0.090 119.837 119.800 -0.088 0.000 2.204 298 Q HA 0.654 5.003 4.340 0.015 0.000 0.254 298 Q C -1.048 174.867 176.000 -0.143 0.000 0.981 298 Q CA -0.669 55.071 55.803 -0.105 0.000 0.897 298 Q CB 1.588 30.282 28.738 -0.073 0.000 1.273 298 Q HN 0.687 nan 8.270 nan 0.000 0.464 299 Q N 0.030 119.721 119.800 -0.182 0.000 2.315 299 Q HA 0.342 4.691 4.340 0.015 0.000 0.273 299 Q C -0.170 175.657 176.000 -0.287 0.000 1.053 299 Q CA -0.468 55.207 55.803 -0.212 0.000 0.817 299 Q CB 2.580 31.182 28.738 -0.227 0.000 1.326 299 Q HN 0.552 nan 8.270 nan 0.000 0.423 300 V N -0.392 119.331 119.914 -0.319 0.000 0.489 300 V HA -0.412 3.717 4.120 0.015 0.000 0.092 300 V C 0.167 176.012 176.094 -0.415 0.000 2.367 300 V CA 2.177 64.199 62.300 -0.464 0.000 3.630 300 V CB -0.966 30.381 31.823 -0.794 0.000 0.914 300 V HN 0.836 nan 8.190 nan 0.000 0.957 301 R N 0.156 120.442 120.500 -0.357 0.000 2.561 301 R HA 0.635 4.984 4.340 0.015 0.000 0.297 301 R C -0.294 175.903 176.300 -0.171 0.000 0.969 301 R CA -0.844 55.094 56.100 -0.270 0.000 0.879 301 R CB 1.889 32.030 30.300 -0.265 0.000 1.178 301 R HN 0.437 nan 8.270 nan 0.000 0.445 302 R N 1.470 121.874 120.500 -0.161 0.000 2.459 302 R HA 0.181 4.530 4.340 0.015 0.000 0.281 302 R C -0.537 175.694 176.300 -0.115 0.000 1.050 302 R CA -0.387 55.645 56.100 -0.112 0.000 1.055 302 R CB 1.319 31.534 30.300 -0.142 0.000 1.045 302 R HN 0.499 nan 8.270 nan 0.000 0.495 303 W N 5.583 126.768 121.300 -0.192 0.000 2.335 303 W HA 0.254 4.923 4.660 0.015 0.000 0.307 303 W C -2.430 173.955 176.519 -0.223 0.000 1.117 303 W CA -2.689 54.532 57.345 -0.207 0.000 1.228 303 W CB 1.185 30.595 29.460 -0.083 0.000 1.240 303 W HN 0.377 nan 8.180 nan 0.000 0.468 304 P HA 0.047 nan 4.420 nan 0.000 0.262 304 P C 0.750 178.005 177.300 -0.075 0.000 1.182 304 P CA 1.834 64.705 63.100 -0.382 0.000 0.761 304 P CB 0.535 31.922 31.700 -0.522 0.000 0.795 305 G N 1.748 110.537 108.800 -0.018 0.000 2.284 305 G HA2 -0.277 3.692 3.960 0.015 0.000 0.247 305 G HA3 -0.277 3.692 3.960 0.015 0.000 0.247 305 G C 0.523 175.482 174.900 0.098 0.000 1.012 305 G CA 0.311 45.446 45.100 0.058 0.000 0.618 305 G HN 0.828 nan 8.290 nan 0.000 0.521 306 S N 0.946 116.741 115.700 0.158 0.000 2.562 306 S HA 0.469 4.948 4.470 0.015 0.000 0.281 306 S C 1.661 176.283 174.600 0.036 0.000 1.333 306 S CA 1.180 59.441 58.200 0.102 0.000 1.052 306 S CB 0.882 64.151 63.200 0.115 0.000 0.884 306 S HN 1.160 nan 8.310 nan 0.000 0.506 307 T N 3.340 117.903 114.554 0.015 0.000 3.122 307 T HA 0.309 4.668 4.350 0.015 0.000 0.250 307 T C 0.619 175.312 174.700 -0.012 0.000 1.067 307 T CA -0.298 61.801 62.100 -0.002 0.000 0.966 307 T CB -0.478 68.388 68.868 -0.003 0.000 1.002 307 T HN 0.482 nan 8.240 nan 0.000 0.542 308 L N 2.578 123.792 121.223 -0.015 0.000 2.467 308 L HA 0.315 4.663 4.340 0.015 0.000 0.270 308 L C -1.831 175.021 176.870 -0.031 0.000 1.205 308 L CA -2.079 52.745 54.840 -0.026 0.000 0.828 308 L CB 0.053 42.090 42.059 -0.036 0.000 1.101 308 L HN 0.055 nan 8.230 nan 0.000 0.479 309 P HA 0.104 nan 4.420 nan 0.000 0.272 309 P C -0.929 176.340 177.300 -0.051 0.000 1.230 309 P CA -0.238 62.839 63.100 -0.038 0.000 0.788 309 P CB 0.898 32.579 31.700 -0.032 0.000 0.949 310 V N 2.236 122.115 119.914 -0.058 0.000 2.417 310 V HA 0.228 4.357 4.120 0.015 0.000 0.291 310 V C 0.329 176.376 176.094 -0.077 0.000 1.024 310 V CA -0.778 61.475 62.300 -0.078 0.000 0.861 310 V CB 1.934 33.704 31.823 -0.088 0.000 0.985 310 V HN 0.238 nan 8.190 nan 0.000 0.436 311 V N 4.604 124.463 119.914 -0.092 0.000 2.407 311 V HA 0.390 4.518 4.120 0.015 0.000 0.278 311 V C 0.225 176.257 176.094 -0.104 0.000 1.037 311 V CA -0.616 61.637 62.300 -0.078 0.000 0.900 311 V CB 1.453 33.234 31.823 -0.070 0.000 0.983 311 V HN 0.831 nan 8.190 nan 0.000 0.459 312 E N 3.009 123.160 120.200 -0.082 0.000 2.318 312 E HA 0.250 4.609 4.350 0.015 0.000 0.265 312 E C 1.183 177.725 176.600 -0.098 0.000 1.069 312 E CA -0.420 55.919 56.400 -0.100 0.000 0.893 312 E CB 1.640 31.301 29.700 -0.065 0.000 1.076 312 E HN 0.302 nan 8.360 nan 0.000 0.414 313 V N 1.758 121.591 119.914 -0.136 0.000 2.278 313 V HA -0.319 3.810 4.120 0.015 0.000 0.251 313 V C 1.385 177.451 176.094 -0.046 0.000 1.062 313 V CA 2.252 64.455 62.300 -0.162 0.000 1.038 313 V CB -0.471 31.307 31.823 -0.075 0.000 0.646 313 V HN 0.563 nan 8.190 nan 0.000 0.447 314 D N 0.364 120.776 120.400 0.020 0.000 2.190 314 D HA -0.147 4.502 4.640 0.015 0.000 0.200 314 D C 1.901 178.250 176.300 0.082 0.000 0.992 314 D CA 1.649 55.692 54.000 0.072 0.000 0.854 314 D CB -0.266 40.578 40.800 0.073 0.000 0.936 314 D HN 0.530 nan 8.370 nan 0.000 0.462 315 A N -0.349 122.502 122.820 0.051 0.000 2.251 315 A HA 0.186 4.515 4.320 0.015 0.000 0.209 315 A C 0.895 178.541 177.584 0.103 0.000 1.187 315 A CA -0.098 51.978 52.037 0.065 0.000 0.823 315 A CB -0.068 18.953 19.000 0.035 0.000 0.846 315 A HN 0.119 nan 8.150 nan 0.000 0.486 316 L N -0.192 121.107 121.223 0.127 0.000 2.421 316 L HA 0.264 4.613 4.340 0.015 0.000 0.263 316 L C 0.664 177.740 176.870 0.343 0.000 1.122 316 L CA -0.593 54.385 54.840 0.229 0.000 0.804 316 L CB 0.908 43.084 42.059 0.196 0.000 1.150 316 L HN 0.342 nan 8.230 nan 0.000 0.457 317 E N 2.604 123.013 120.200 0.349 0.000 2.220 317 E HA 0.035 4.394 4.350 0.015 0.000 0.272 317 E C -0.352 176.448 176.600 0.332 0.000 1.099 317 E CA -0.351 56.220 56.400 0.285 0.000 0.907 317 E CB 0.549 30.378 29.700 0.216 0.000 1.022 317 E HN 0.327 nan 8.360 nan 0.000 0.428 318 R N 4.878 125.521 120.500 0.238 0.000 2.254 318 R HA 0.179 4.528 4.340 0.015 0.000 0.318 318 R C 0.589 176.858 176.300 -0.051 0.000 1.031 318 R CA -0.264 55.848 56.100 0.020 0.000 0.905 318 R CB 0.579 30.880 30.300 0.000 0.000 1.050 318 R HN 0.703 nan 8.270 nan 0.000 0.456 319 L N 4.308 125.455 121.223 -0.127 0.000 2.470 319 L HA 0.285 4.634 4.340 0.015 0.000 0.219 319 L C 0.603 177.413 176.870 -0.099 0.000 1.071 319 L CA 0.256 55.042 54.840 -0.089 0.000 0.850 319 L CB 0.190 42.200 42.059 -0.081 0.000 1.040 319 L HN 0.532 nan 8.230 nan 0.000 0.475 320 L N 0.000 121.134 121.223 -0.149 0.000 2.949 320 L HA 0.000 4.349 4.340 0.015 0.000 0.249 320 L CA 0.000 54.773 54.840 -0.112 0.000 0.813 320 L CB 0.000 42.011 42.059 -0.080 0.000 0.961 320 L HN 0.000 nan 8.230 nan 0.000 0.502