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 1h6v_1_F DATA FIRST_RESID 10 DATA SEQUENCE SYDFDLIIIG GGSGGLAAAK EAAKFDKKVM VLDFVTPTPL GTNWGLGGTc DATA SEQUENCE VNVGcIPKKL MHQAALLGQA LKDSRNYGWK LEDTVKHDWE KMTESVQNHI DATA SEQUENCE GSLNWGYRVA LREKKVVYEN AYGKFIGPHK IMATNNKGKE KVYSAERFLI DATA SEQUENCE ATGERPRYLG IPGDKEYCIS SDDLFSLPYC PGKTLVVGAS YVALECAGFL DATA SEQUENCE AGIGLDVTVM VRSILLRGFD QDMANKIGEH MEEHGIKFIR QFVPTKIEQI DATA SEQUENCE EAGTPGRLKV TAKSTNSEET IEDEFNTVLL AVGRDSCTRT IGLETVGVKI DATA SEQUENCE NEKTGKIPVT DEEQTNVPYI YAIGDILEGK LELTPVAIQA GRLLAQRLYG DATA SEQUENCE GSTVKCDYDN VPTTVFTPLE YGCCGLSEEK AVEKFGEENI EVYHSFFWPL DATA SEQUENCE EWTVPSRDNN KCYAKVICNL KDNERVVGFH VLGPNAGEVT QGFAAALKCG DATA SEQUENCE LTKQQLDSTI GIHPVCAEIF TTLSVTKRSG GDILQSGCCG 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.402 174.600 -0.331 0.000 1.055 10 S CA 0.000 58.089 58.200 -0.186 0.000 1.107 10 S CB 0.000 63.077 63.200 -0.205 0.000 0.593 11 Y N 0.828 121.109 120.300 -0.032 0.000 2.521 11 Y HA 0.368 4.916 4.550 -0.003 0.000 0.328 11 Y C 0.657 176.519 175.900 -0.063 0.000 1.151 11 Y CA -1.135 56.957 58.100 -0.014 0.000 1.054 11 Y CB 0.973 39.453 38.460 0.033 0.000 1.338 11 Y HN 0.347 nan 8.280 nan 0.000 0.453 12 D N 1.381 121.819 120.400 0.063 0.000 2.160 12 D HA -0.196 4.442 4.640 -0.003 0.000 0.189 12 D C -0.122 175.886 176.300 -0.486 0.000 1.003 12 D CA 2.265 56.106 54.000 -0.264 0.000 0.846 12 D CB 0.062 40.689 40.800 -0.288 0.000 0.949 12 D HN 0.151 nan 8.370 nan 0.000 0.446 13 F N -0.059 119.942 119.950 0.084 0.000 2.577 13 F HA 0.218 4.743 4.527 -0.003 0.000 0.318 13 F C 1.254 177.032 175.800 -0.037 0.000 1.065 13 F CA -1.092 56.905 58.000 -0.005 0.000 0.929 13 F CB 1.463 40.417 39.000 -0.076 0.000 1.237 13 F HN -0.327 nan 8.300 nan 0.000 0.468 14 D N 0.601 121.098 120.400 0.161 0.000 2.117 14 D HA -0.052 4.586 4.640 -0.003 0.000 0.198 14 D C -0.028 176.284 176.300 0.021 0.000 0.982 14 D CA 1.690 55.715 54.000 0.041 0.000 0.828 14 D CB 0.411 41.168 40.800 -0.072 0.000 0.967 14 D HN 0.203 nan 8.370 nan 0.000 0.464 15 L N 0.491 121.726 121.223 0.020 0.000 2.464 15 L HA 0.414 4.752 4.340 -0.003 0.000 0.266 15 L C -1.489 175.286 176.870 -0.158 0.000 0.965 15 L CA -0.405 54.415 54.840 -0.032 0.000 0.833 15 L CB 2.347 44.474 42.059 0.114 0.000 1.296 15 L HN -0.230 nan 8.230 nan 0.000 0.405 16 I N 5.570 125.964 120.570 -0.294 0.000 2.441 16 I HA 0.458 4.626 4.170 -0.003 0.000 0.295 16 I C -0.723 175.319 176.117 -0.125 0.000 0.994 16 I CA -0.590 60.531 61.300 -0.297 0.000 1.144 16 I CB 1.941 39.727 38.000 -0.356 0.000 1.314 16 I HN 0.524 nan 8.210 nan 0.000 0.445 17 I N 7.041 127.547 120.570 -0.106 0.000 2.355 17 I HA 0.351 4.519 4.170 -0.003 0.000 0.288 17 I C -0.297 175.798 176.117 -0.037 0.000 0.999 17 I CA -0.453 60.828 61.300 -0.031 0.000 1.163 17 I CB 1.490 39.466 38.000 -0.041 0.000 1.316 17 I HN 0.350 nan 8.210 nan 0.000 0.454 18 I N 6.515 127.082 120.570 -0.006 0.000 2.269 18 I HA 0.518 4.686 4.170 -0.003 0.000 0.293 18 I C 0.576 176.660 176.117 -0.055 0.000 1.106 18 I CA -0.071 61.194 61.300 -0.057 0.000 1.248 18 I CB 0.348 38.294 38.000 -0.090 0.000 1.444 18 I HN 0.822 nan 8.210 nan 0.000 0.497 19 G N 3.482 112.247 108.800 -0.059 0.000 3.101 19 G HA2 0.078 4.036 3.960 -0.003 0.000 0.672 19 G HA3 0.078 4.036 3.960 -0.003 0.000 0.672 19 G C -0.131 174.741 174.900 -0.045 0.000 1.331 19 G CA -0.587 44.485 45.100 -0.047 0.000 0.925 19 G HN 0.809 nan 8.290 nan 0.000 0.596 20 G N 0.547 109.316 108.800 -0.050 0.000 4.125 20 G HA2 0.668 4.626 3.960 -0.003 0.000 0.301 20 G HA3 0.668 4.626 3.960 -0.003 0.000 0.301 20 G C 0.813 175.616 174.900 -0.163 0.000 1.273 20 G CA 0.914 45.950 45.100 -0.108 0.000 1.095 20 G HN 1.214 nan 8.290 nan 0.000 0.582 21 G N 0.110 108.841 108.800 -0.115 0.000 2.641 21 G HA2 0.386 4.344 3.960 -0.003 0.000 0.239 21 G HA3 0.386 4.344 3.960 -0.003 0.000 0.239 21 G C 1.270 176.084 174.900 -0.145 0.000 1.402 21 G CA 0.429 45.455 45.100 -0.123 0.000 1.046 21 G HN 0.185 nan 8.290 nan 0.000 0.565 22 S N -0.196 115.445 115.700 -0.097 0.000 2.359 22 S HA -0.151 4.317 4.470 -0.003 0.000 0.223 22 S C 2.432 177.004 174.600 -0.047 0.000 1.039 22 S CA 1.746 59.903 58.200 -0.071 0.000 1.042 22 S CB -0.757 62.427 63.200 -0.027 0.000 0.915 22 S HN 0.794 nan 8.310 nan 0.000 0.439 23 G N 1.153 109.938 108.800 -0.026 0.000 2.394 23 G HA2 0.102 4.060 3.960 -0.003 0.000 0.214 23 G HA3 0.102 4.060 3.960 -0.003 0.000 0.214 23 G C 1.459 176.346 174.900 -0.020 0.000 1.176 23 G CA 0.758 45.853 45.100 -0.010 0.000 0.786 23 G HN 0.566 nan 8.290 nan 0.000 0.533 24 G N 1.229 110.008 108.800 -0.034 0.000 2.514 24 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.217 24 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.217 24 G C 1.785 176.655 174.900 -0.051 0.000 1.198 24 G CA 0.899 45.975 45.100 -0.039 0.000 0.780 24 G HN 0.385 nan 8.290 nan 0.000 0.565 25 L N 0.716 121.884 121.223 -0.091 0.000 2.131 25 L HA -0.076 4.262 4.340 -0.003 0.000 0.210 25 L C 3.432 180.292 176.870 -0.016 0.000 1.092 25 L CA 0.877 55.668 54.840 -0.081 0.000 0.759 25 L CB -0.568 41.388 42.059 -0.172 0.000 0.903 25 L HN 0.355 nan 8.230 nan 0.000 0.435 26 A N 0.533 123.345 122.820 -0.013 0.000 1.851 26 A HA -0.229 4.089 4.320 -0.003 0.000 0.216 26 A C 2.590 180.183 177.584 0.016 0.000 1.195 26 A CA 1.996 54.039 52.037 0.010 0.000 0.622 26 A CB -0.848 18.153 19.000 0.002 0.000 0.831 26 A HN 0.389 nan 8.150 nan 0.000 0.444 27 A N -0.320 122.504 122.820 0.007 0.000 1.917 27 A HA 0.076 4.394 4.320 -0.003 0.000 0.219 27 A C 2.525 180.136 177.584 0.045 0.000 1.182 27 A CA 2.532 54.579 52.037 0.017 0.000 0.633 27 A CB -1.112 17.891 19.000 0.005 0.000 0.819 27 A HN 1.158 nan 8.150 nan 0.000 0.448 28 A N 0.718 123.553 122.820 0.026 0.000 1.858 28 A HA -0.192 4.126 4.320 -0.003 0.000 0.216 28 A C 2.123 179.736 177.584 0.049 0.000 1.190 28 A CA 2.251 54.305 52.037 0.029 0.000 0.617 28 A CB -0.604 18.391 19.000 -0.009 0.000 0.827 28 A HN 0.725 nan 8.150 nan 0.000 0.443 29 K N -0.786 119.638 120.400 0.040 0.000 2.074 29 K HA -0.229 4.089 4.320 -0.003 0.000 0.209 29 K C 1.715 178.349 176.600 0.057 0.000 1.048 29 K CA 1.860 58.172 56.287 0.042 0.000 0.926 29 K CB -0.233 32.292 32.500 0.041 0.000 0.713 29 K HN 0.375 nan 8.250 nan 0.000 0.444 30 E N 0.731 120.982 120.200 0.085 0.000 2.028 30 E HA -0.084 4.264 4.350 -0.003 0.000 0.190 30 E C 2.264 179.021 176.600 0.261 0.000 0.984 30 E CA 1.131 57.616 56.400 0.142 0.000 0.800 30 E CB -0.465 29.324 29.700 0.148 0.000 0.758 30 E HN 0.461 nan 8.360 nan 0.000 0.448 31 A N 1.852 124.832 122.820 0.268 0.000 1.929 31 A HA -0.302 4.016 4.320 -0.003 0.000 0.221 31 A C 2.419 180.205 177.584 0.336 0.000 1.211 31 A CA 2.904 55.184 52.037 0.405 0.000 0.657 31 A CB -0.918 18.262 19.000 0.300 0.000 0.827 31 A HN 0.310 nan 8.150 nan 0.000 0.462 32 A N -1.045 121.875 122.820 0.166 0.000 2.076 32 A HA -0.170 4.148 4.320 -0.003 0.000 0.220 32 A C 2.021 179.624 177.584 0.031 0.000 1.160 32 A CA 1.860 53.946 52.037 0.081 0.000 0.653 32 A CB -0.441 18.582 19.000 0.039 0.000 0.801 32 A HN 0.613 nan 8.150 nan 0.000 0.455 33 K N -1.478 118.910 120.400 -0.020 0.000 2.283 33 K HA -0.044 4.274 4.320 -0.003 0.000 0.202 33 K C -0.047 176.309 176.600 -0.407 0.000 1.048 33 K CA 0.934 57.048 56.287 -0.289 0.000 0.948 33 K CB -0.136 32.048 32.500 -0.528 0.000 0.742 33 K HN 0.583 nan 8.250 nan 0.000 0.458 34 F N 1.066 121.038 119.950 0.037 0.000 2.730 34 F HA 0.095 4.620 4.527 -0.003 0.000 0.295 34 F C -0.300 175.487 175.800 -0.021 0.000 1.143 34 F CA -0.783 57.232 58.000 0.025 0.000 1.367 34 F CB -0.418 38.628 39.000 0.076 0.000 0.970 34 F HN 0.008 nan 8.300 nan 0.000 0.514 35 D N 2.092 122.538 120.400 0.076 0.000 3.205 35 D HA -0.209 4.428 4.640 -0.003 0.000 0.227 35 D C -0.758 175.550 176.300 0.014 0.000 1.171 35 D CA 0.666 54.689 54.000 0.038 0.000 0.929 35 D CB -0.147 40.672 40.800 0.033 0.000 0.900 35 D HN -0.017 nan 8.370 nan 0.000 0.404 36 K N 2.301 122.694 120.400 -0.011 0.000 2.501 36 K HA 0.336 4.654 4.320 -0.003 0.000 0.252 36 K C -0.272 176.319 176.600 -0.016 0.000 0.934 36 K CA -0.835 55.401 56.287 -0.086 0.000 0.797 36 K CB 1.505 33.828 32.500 -0.294 0.000 1.270 36 K HN 0.203 nan 8.250 nan 0.000 0.431 37 K N 1.747 122.167 120.400 0.034 0.000 2.378 37 K HA 0.240 4.558 4.320 -0.003 0.000 0.288 37 K C 0.297 176.991 176.600 0.158 0.000 1.057 37 K CA -0.349 56.034 56.287 0.160 0.000 0.971 37 K CB 0.335 32.984 32.500 0.248 0.000 0.975 37 K HN 0.394 nan 8.250 nan 0.000 0.475 38 V N 0.437 120.370 119.914 0.031 0.000 2.962 38 V HA 0.680 4.798 4.120 -0.003 0.000 0.313 38 V C -0.730 175.085 176.094 -0.465 0.000 1.099 38 V CA -1.261 60.936 62.300 -0.171 0.000 0.971 38 V CB 1.980 33.752 31.823 -0.084 0.000 1.028 38 V HN 0.853 nan 8.190 nan 0.000 0.430 39 M N 4.072 123.237 119.600 -0.726 0.000 2.386 39 M HA 0.814 5.292 4.480 -0.003 0.000 0.293 39 M C -1.824 174.226 176.300 -0.415 0.000 1.120 39 M CA -0.751 54.090 55.300 -0.766 0.000 0.909 39 M CB 2.179 33.886 32.600 -1.489 0.000 1.661 39 M HN 1.118 nan 8.290 nan 0.000 0.452 40 V N 6.256 126.036 119.914 -0.223 0.000 2.495 40 V HA 0.638 4.756 4.120 -0.003 0.000 0.298 40 V C -1.423 174.648 176.094 -0.038 0.000 1.031 40 V CA -0.562 61.674 62.300 -0.107 0.000 0.871 40 V CB 1.747 33.541 31.823 -0.048 0.000 0.988 40 V HN 0.965 nan 8.190 nan 0.000 0.432 41 L N 5.149 126.337 121.223 -0.060 0.000 2.309 41 L HA 0.718 5.056 4.340 -0.003 0.000 0.282 41 L C -0.670 176.223 176.870 0.038 0.000 1.036 41 L CA -0.355 54.469 54.840 -0.027 0.000 0.806 41 L CB 1.675 43.690 42.059 -0.073 0.000 1.220 41 L HN 0.774 nan 8.230 nan 0.000 0.429 42 D N 1.542 122.021 120.400 0.132 0.000 2.934 42 D HA 0.618 5.256 4.640 -0.003 0.000 0.230 42 D C -1.737 174.693 176.300 0.215 0.000 1.204 42 D CA -0.220 53.861 54.000 0.134 0.000 0.873 42 D CB 2.184 43.068 40.800 0.139 0.000 1.645 42 D HN 0.263 nan 8.370 nan 0.000 0.502 43 F N 3.225 123.150 119.950 -0.041 0.000 2.615 43 F HA 0.543 5.069 4.527 -0.002 0.000 0.312 43 F C -1.788 173.983 175.800 -0.048 0.000 1.119 43 F CA -0.653 57.331 58.000 -0.026 0.000 0.979 43 F CB 1.771 40.781 39.000 0.018 0.000 1.266 43 F HN 0.168 nan 8.300 nan 0.000 0.444 44 V N 4.509 123.904 119.914 -0.866 0.000 2.304 44 V HA 0.278 4.396 4.120 -0.003 0.000 0.278 44 V C -0.209 175.441 176.094 -0.739 0.000 1.018 44 V CA -0.519 61.384 62.300 -0.661 0.000 0.814 44 V CB 1.493 32.836 31.823 -0.800 0.000 1.021 44 V HN 0.853 nan 8.190 nan 0.000 0.440 45 T N 4.824 119.201 114.554 -0.296 0.000 2.916 45 T HA 0.355 4.703 4.350 -0.003 0.000 0.303 45 T C -2.223 172.328 174.700 -0.248 0.000 1.025 45 T CA -1.202 60.829 62.100 -0.116 0.000 1.142 45 T CB 0.872 69.812 68.868 0.120 0.000 0.947 45 T HN 0.375 nan 8.240 nan 0.000 0.544 46 P HA 0.160 nan 4.420 nan 0.000 0.268 46 P C 0.572 177.815 177.300 -0.096 0.000 1.208 46 P CA -0.290 62.692 63.100 -0.197 0.000 0.777 46 P CB 0.210 31.848 31.700 -0.103 0.000 0.875 47 T N -0.788 113.736 114.554 -0.050 0.000 2.816 47 T HA 0.254 4.602 4.350 -0.003 0.000 0.282 47 T C -1.779 172.933 174.700 0.020 0.000 0.993 47 T CA -1.612 60.520 62.100 0.054 0.000 0.994 47 T CB -0.170 68.787 68.868 0.148 0.000 1.025 47 T HN 0.145 nan 8.240 nan 0.000 0.529 48 P HA -0.058 nan 4.420 nan 0.000 0.216 48 P C 1.397 178.683 177.300 -0.024 0.000 1.153 48 P CA 0.734 63.795 63.100 -0.065 0.000 0.858 48 P CB -0.064 31.522 31.700 -0.190 0.000 0.789 49 L N -2.356 118.885 121.223 0.030 0.000 2.610 49 L HA 0.158 4.496 4.340 -0.003 0.000 0.232 49 L C 1.512 178.409 176.870 0.045 0.000 1.149 49 L CA 1.620 56.488 54.840 0.048 0.000 0.872 49 L CB -1.882 40.233 42.059 0.094 0.000 0.992 49 L HN 0.228 nan 8.230 nan 0.000 0.447 50 G N 0.425 109.240 108.800 0.024 0.000 2.137 50 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.237 50 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.237 50 G C 0.478 175.378 174.900 -0.000 0.000 1.002 50 G CA 0.533 45.634 45.100 0.002 0.000 0.702 50 G HN 0.441 nan 8.290 nan 0.000 0.515 51 T N -1.275 113.298 114.554 0.031 0.000 2.909 51 T HA 0.673 5.021 4.350 -0.003 0.000 0.289 51 T C 0.113 174.743 174.700 -0.117 0.000 1.005 51 T CA -0.509 61.627 62.100 0.059 0.000 1.084 51 T CB 2.323 71.307 68.868 0.193 0.000 0.975 51 T HN 0.261 nan 8.240 nan 0.000 0.509 52 N N 0.552 119.179 118.700 -0.123 0.000 2.701 52 N HA 0.700 5.438 4.740 -0.003 0.000 0.290 52 N C -1.325 174.109 175.510 -0.127 0.000 1.338 52 N CA -0.595 52.190 53.050 -0.442 0.000 0.799 52 N CB 2.453 40.768 38.487 -0.286 0.000 1.491 52 N HN 0.909 nan 8.380 nan 0.000 0.540 53 W N -1.500 119.773 121.300 -0.044 0.000 2.826 53 W HA 0.676 5.333 4.660 -0.005 0.000 0.410 53 W C -0.470 176.014 176.519 -0.059 0.000 1.128 53 W CA -1.072 56.256 57.345 -0.028 0.000 1.176 53 W CB -0.095 29.363 29.460 -0.003 0.000 1.475 53 W HN 0.510 nan 8.180 nan 0.000 0.588 54 G N 0.532 109.493 108.800 0.268 0.000 2.583 54 G HA2 0.525 4.483 3.960 -0.003 0.000 0.280 54 G HA3 0.525 4.483 3.960 -0.003 0.000 0.280 54 G C -0.985 173.966 174.900 0.085 0.000 1.376 54 G CA -1.258 43.898 45.100 0.094 0.000 1.043 54 G HN 0.843 nan 8.290 nan 0.000 0.538 55 L N -0.030 121.165 121.223 -0.046 0.000 2.506 55 L HA 0.357 4.695 4.340 -0.003 0.000 0.281 55 L C 1.388 178.169 176.870 -0.149 0.000 1.228 55 L CA 1.862 56.614 54.840 -0.147 0.000 0.850 55 L CB 0.838 42.683 42.059 -0.357 0.000 1.110 55 L HN 1.011 nan 8.230 nan 0.000 0.496 56 G N 1.927 110.569 108.800 -0.263 0.000 2.901 56 G HA2 0.091 4.049 3.960 -0.003 0.000 0.194 56 G HA3 0.091 4.049 3.960 -0.003 0.000 0.194 56 G C 0.498 175.240 174.900 -0.264 0.000 1.020 56 G CA -0.044 44.811 45.100 -0.408 0.000 0.787 56 G HN 1.614 nan 8.290 nan 0.000 0.477 57 G N -0.955 107.790 108.800 -0.091 0.000 2.760 57 G HA2 0.167 4.125 3.960 -0.003 0.000 0.246 57 G HA3 0.167 4.125 3.960 -0.003 0.000 0.246 57 G C 0.969 175.844 174.900 -0.042 0.000 1.359 57 G CA 0.868 45.951 45.100 -0.030 0.000 0.861 57 G HN 1.477 nan 8.290 nan 0.000 0.541 58 T N -1.212 113.331 114.554 -0.018 0.000 2.708 58 T HA -0.224 4.124 4.350 -0.003 0.000 0.266 58 T C 2.551 177.186 174.700 -0.108 0.000 1.037 58 T CA 2.579 64.639 62.100 -0.067 0.000 1.146 58 T CB -0.937 67.937 68.868 0.010 0.000 0.865 58 T HN 1.483 nan 8.240 nan 0.000 0.435 59 c N 1.608 120.171 118.600 -0.062 0.000 2.393 59 c HA -0.112 4.456 4.570 -0.003 0.000 0.276 59 c C 2.822 176.850 174.090 -0.103 0.000 1.215 59 c CA 1.128 57.421 56.329 -0.060 0.000 1.743 59 c CB -1.370 41.121 42.510 -0.031 0.000 2.044 59 c HN 0.472 nan 8.230 nan 0.000 0.464 60 V N 1.621 121.474 119.914 -0.102 0.000 2.379 60 V HA -0.142 3.976 4.120 -0.003 0.000 0.245 60 V C 2.194 178.196 176.094 -0.154 0.000 1.044 60 V CA 2.366 64.612 62.300 -0.089 0.000 1.036 60 V CB -0.757 31.050 31.823 -0.026 0.000 0.664 60 V HN 0.605 nan 8.190 nan 0.000 0.453 61 N N 0.365 118.917 118.700 -0.246 0.000 2.432 61 N HA 0.025 4.763 4.740 -0.003 0.000 0.174 61 N C 1.124 176.376 175.510 -0.429 0.000 1.037 61 N CA 1.566 54.401 53.050 -0.358 0.000 0.892 61 N CB 1.234 39.340 38.487 -0.636 0.000 1.049 61 N HN 0.570 nan 8.380 nan 0.000 0.442 62 V N -3.615 116.046 119.914 -0.422 0.000 3.293 62 V HA 0.594 4.712 4.120 -0.003 0.000 0.381 62 V C 0.330 176.449 176.094 0.042 0.000 1.465 62 V CA -0.279 61.932 62.300 -0.148 0.000 1.331 62 V CB 0.463 32.003 31.823 -0.471 0.000 1.160 62 V HN 0.106 nan 8.190 nan 0.000 0.565 63 G N 0.196 108.919 108.800 -0.129 0.000 3.377 63 G HA2 0.245 4.203 3.960 -0.003 0.000 0.182 63 G HA3 0.245 4.203 3.960 -0.003 0.000 0.182 63 G C 1.061 175.872 174.900 -0.149 0.000 1.166 63 G CA 0.634 45.712 45.100 -0.038 0.000 0.771 63 G HN 0.391 nan 8.290 nan 0.000 0.701 64 c N 0.916 119.472 118.600 -0.072 0.000 2.376 64 c HA -0.090 4.478 4.570 -0.003 0.000 0.275 64 c C 2.728 176.691 174.090 -0.212 0.000 1.200 64 c CA 0.491 56.760 56.329 -0.100 0.000 1.756 64 c CB -1.444 41.037 42.510 -0.049 0.000 2.050 64 c HN 0.395 nan 8.230 nan 0.000 0.460 65 I N 2.558 123.008 120.570 -0.199 0.000 2.091 65 I HA -0.121 4.047 4.170 -0.003 0.000 0.239 65 I C -0.012 175.923 176.117 -0.304 0.000 1.061 65 I CA 1.935 63.118 61.300 -0.196 0.000 1.317 65 I CB -2.670 35.265 38.000 -0.110 0.000 1.031 65 I HN 0.219 nan 8.210 nan 0.000 0.401 66 P HA -0.138 nan 4.420 nan 0.000 0.217 66 P C 1.711 178.550 177.300 -0.769 0.000 1.151 66 P CA 1.324 64.033 63.100 -0.651 0.000 0.828 66 P CB -0.164 30.940 31.700 -0.994 0.000 0.788 67 K N 0.992 120.894 120.400 -0.829 0.000 2.020 67 K HA -0.235 4.083 4.320 -0.003 0.000 0.212 67 K C 2.088 178.541 176.600 -0.245 0.000 1.050 67 K CA 2.027 58.087 56.287 -0.377 0.000 0.929 67 K CB -0.538 31.936 32.500 -0.043 0.000 0.714 67 K HN -0.143 nan 8.250 nan 0.000 0.443 68 K N 1.046 121.277 120.400 -0.283 0.000 2.032 68 K HA -0.086 4.232 4.320 -0.003 0.000 0.209 68 K C 2.337 178.789 176.600 -0.247 0.000 1.048 68 K CA 1.383 57.502 56.287 -0.279 0.000 0.927 68 K CB -0.467 31.792 32.500 -0.401 0.000 0.712 68 K HN 0.210 nan 8.250 nan 0.000 0.441 69 L N -0.012 121.033 121.223 -0.295 0.000 2.021 69 L HA -0.269 4.069 4.340 -0.003 0.000 0.215 69 L C 2.602 179.282 176.870 -0.316 0.000 1.074 69 L CA 1.984 56.653 54.840 -0.285 0.000 0.760 69 L CB -0.331 41.561 42.059 -0.278 0.000 0.889 69 L HN 0.322 nan 8.230 nan 0.000 0.433 70 M N -1.980 117.342 119.600 -0.463 0.000 2.200 70 M HA -0.200 4.278 4.480 -0.003 0.000 0.265 70 M C 2.328 178.357 176.300 -0.452 0.000 1.066 70 M CA 1.241 56.166 55.300 -0.626 0.000 1.127 70 M CB -0.498 31.391 32.600 -1.185 0.000 1.379 70 M HN 0.271 nan 8.290 nan 0.000 0.420 71 H N 0.564 119.384 119.070 -0.416 0.000 2.353 71 H HA -0.235 4.319 4.556 -0.003 0.000 0.298 71 H C 1.926 177.224 175.328 -0.051 0.000 1.103 71 H CA 2.355 58.386 56.048 -0.030 0.000 1.293 71 H CB -0.283 29.527 29.762 0.081 0.000 1.372 71 H HN 0.357 nan 8.280 nan 0.000 0.501 72 Q N 0.205 119.862 119.800 -0.239 0.000 2.167 72 Q HA -0.008 4.329 4.340 -0.003 0.000 0.202 72 Q C 2.336 178.230 176.000 -0.177 0.000 0.970 72 Q CA 1.646 57.290 55.803 -0.266 0.000 0.855 72 Q CB -0.561 28.040 28.738 -0.229 0.000 0.911 72 Q HN 0.542 nan 8.270 nan 0.000 0.438 73 A N 0.239 122.960 122.820 -0.165 0.000 1.933 73 A HA -0.076 4.242 4.320 -0.003 0.000 0.218 73 A C 2.264 179.781 177.584 -0.112 0.000 1.175 73 A CA 1.787 53.743 52.037 -0.134 0.000 0.628 73 A CB -1.065 17.841 19.000 -0.157 0.000 0.814 73 A HN 0.546 nan 8.150 nan 0.000 0.444 74 A N -0.490 122.300 122.820 -0.051 0.000 1.897 74 A HA 0.101 4.419 4.320 -0.003 0.000 0.215 74 A C 2.135 179.722 177.584 0.006 0.000 1.181 74 A CA 1.205 53.253 52.037 0.019 0.000 0.620 74 A CB -0.519 18.588 19.000 0.178 0.000 0.821 74 A HN 0.442 nan 8.150 nan 0.000 0.443 75 L N -0.615 120.590 121.223 -0.031 0.000 2.083 75 L HA -0.166 4.172 4.340 -0.003 0.000 0.209 75 L C 2.338 179.181 176.870 -0.044 0.000 1.083 75 L CA 0.578 55.393 54.840 -0.041 0.000 0.752 75 L CB -0.433 41.556 42.059 -0.116 0.000 0.899 75 L HN 0.271 nan 8.230 nan 0.000 0.433 76 L N 0.028 121.211 121.223 -0.066 0.000 2.131 76 L HA -0.110 4.228 4.340 -0.003 0.000 0.210 76 L C 2.562 179.408 176.870 -0.039 0.000 1.092 76 L CA 1.897 56.700 54.840 -0.061 0.000 0.759 76 L CB -1.944 40.073 42.059 -0.070 0.000 0.903 76 L HN 0.232 nan 8.230 nan 0.000 0.435 77 G N -1.176 107.605 108.800 -0.031 0.000 2.459 77 G HA2 -0.368 3.590 3.960 -0.003 0.000 0.217 77 G HA3 -0.368 3.590 3.960 -0.003 0.000 0.217 77 G C 1.488 176.387 174.900 -0.001 0.000 1.183 77 G CA 0.866 45.960 45.100 -0.010 0.000 0.776 77 G HN 0.381 nan 8.290 nan 0.000 0.552 78 Q N 0.893 120.691 119.800 -0.003 0.000 2.181 78 Q HA 0.061 4.399 4.340 -0.003 0.000 0.205 78 Q C 2.561 178.558 176.000 -0.005 0.000 0.980 78 Q CA 1.929 57.728 55.803 -0.007 0.000 0.862 78 Q CB -0.656 28.067 28.738 -0.025 0.000 0.905 78 Q HN 0.402 nan 8.270 nan 0.000 0.429 79 A N -0.017 122.794 122.820 -0.015 0.000 1.898 79 A HA -0.101 4.217 4.320 -0.003 0.000 0.216 79 A C 2.092 179.664 177.584 -0.021 0.000 1.181 79 A CA 1.281 53.305 52.037 -0.022 0.000 0.620 79 A CB -0.686 18.283 19.000 -0.052 0.000 0.819 79 A HN 0.453 nan 8.150 nan 0.000 0.442 80 L N -1.127 120.083 121.223 -0.021 0.000 2.079 80 L HA -0.226 4.112 4.340 -0.003 0.000 0.210 80 L C 2.594 179.483 176.870 0.031 0.000 1.081 80 L CA 1.768 56.601 54.840 -0.012 0.000 0.752 80 L CB -0.442 41.616 42.059 -0.001 0.000 0.896 80 L HN 0.275 nan 8.230 nan 0.000 0.433 81 K N 0.169 120.592 120.400 0.039 0.000 2.026 81 K HA -0.167 4.151 4.320 -0.003 0.000 0.208 81 K C 1.725 178.381 176.600 0.093 0.000 1.048 81 K CA 1.512 57.834 56.287 0.059 0.000 0.929 81 K CB -0.246 32.281 32.500 0.044 0.000 0.713 81 K HN 0.154 nan 8.250 nan 0.000 0.439 82 D N -0.341 120.118 120.400 0.099 0.000 2.149 82 D HA -0.147 4.491 4.640 -0.003 0.000 0.198 82 D C 1.750 178.220 176.300 0.284 0.000 0.990 82 D CA 1.527 55.638 54.000 0.185 0.000 0.839 82 D CB -0.418 40.493 40.800 0.184 0.000 0.948 82 D HN 0.246 nan 8.370 nan 0.000 0.460 83 S N 0.052 115.875 115.700 0.206 0.000 2.493 83 S HA -0.191 4.277 4.470 -0.003 0.000 0.243 83 S C 1.853 176.697 174.600 0.407 0.000 0.991 83 S CA 0.703 59.094 58.200 0.318 0.000 0.957 83 S CB -0.129 63.128 63.200 0.095 0.000 0.756 83 S HN 0.177 nan 8.310 nan 0.000 0.521 84 R N 1.668 122.326 120.500 0.263 0.000 2.070 84 R HA -0.037 4.301 4.340 -0.003 0.000 0.232 84 R C 1.888 178.291 176.300 0.172 0.000 1.138 84 R CA 2.066 58.287 56.100 0.201 0.000 0.936 84 R CB -0.578 29.799 30.300 0.128 0.000 0.839 84 R HN 0.614 nan 8.270 nan 0.000 0.429 85 N N -1.087 117.692 118.700 0.132 0.000 2.573 85 N HA -0.127 4.611 4.740 -0.003 0.000 0.187 85 N C 0.512 175.979 175.510 -0.071 0.000 1.107 85 N CA 0.552 53.601 53.050 -0.001 0.000 0.918 85 N CB 0.131 38.561 38.487 -0.094 0.000 0.966 85 N HN 0.300 nan 8.380 nan 0.000 0.448 86 Y N -0.926 119.445 120.300 0.119 0.000 2.466 86 Y HA 0.238 4.786 4.550 -0.003 0.000 0.272 86 Y C 1.737 177.630 175.900 -0.012 0.000 1.169 86 Y CA 0.213 58.374 58.100 0.102 0.000 1.285 86 Y CB 0.837 39.425 38.460 0.212 0.000 1.078 86 Y HN 0.083 nan 8.280 nan 0.000 0.523 87 G N -1.921 106.940 108.800 0.102 0.000 2.260 87 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.179 87 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.179 87 G C -0.384 174.415 174.900 -0.169 0.000 1.002 87 G CA -0.769 44.264 45.100 -0.112 0.000 0.677 87 G HN 0.180 nan 8.290 nan 0.000 0.486 88 W N 2.553 123.904 121.300 0.084 0.000 2.316 88 W HA 0.618 5.277 4.660 -0.001 0.000 0.311 88 W C 0.569 177.118 176.519 0.050 0.000 1.217 88 W CA -0.646 56.734 57.345 0.057 0.000 1.199 88 W CB 0.776 30.268 29.460 0.054 0.000 1.202 88 W HN 0.092 nan 8.180 nan 0.000 0.528 89 K N 4.325 124.866 120.400 0.235 0.000 2.266 89 K HA 0.501 4.818 4.320 -0.003 0.000 0.274 89 K C -0.521 176.164 176.600 0.142 0.000 1.090 89 K CA -0.393 55.983 56.287 0.149 0.000 0.925 89 K CB 0.897 33.451 32.500 0.089 0.000 1.225 89 K HN 0.427 nan 8.250 nan 0.000 0.458 90 L N 2.212 123.513 121.223 0.129 0.000 2.331 90 L HA 0.280 4.618 4.340 -0.003 0.000 0.268 90 L C 0.642 177.555 176.870 0.073 0.000 1.015 90 L CA -0.988 53.910 54.840 0.097 0.000 0.807 90 L CB 1.618 43.731 42.059 0.091 0.000 1.293 90 L HN 0.721 nan 8.230 nan 0.000 0.451 91 E N 0.565 120.801 120.200 0.059 0.000 2.331 91 E HA 0.005 4.353 4.350 -0.003 0.000 0.272 91 E C -0.214 176.415 176.600 0.049 0.000 1.036 91 E CA -0.574 55.856 56.400 0.050 0.000 0.864 91 E CB 1.228 30.954 29.700 0.043 0.000 1.035 91 E HN 0.571 nan 8.360 nan 0.000 0.408 92 D N 1.754 122.181 120.400 0.046 0.000 2.585 92 D HA -0.183 4.455 4.640 -0.003 0.000 0.190 92 D C -0.206 176.120 176.300 0.045 0.000 1.057 92 D CA 1.760 55.786 54.000 0.043 0.000 0.900 92 D CB 0.203 41.025 40.800 0.037 0.000 0.900 92 D HN 0.505 nan 8.370 nan 0.000 0.463 93 T N -0.112 114.469 114.554 0.044 0.000 2.991 93 T HA 0.394 4.742 4.350 -0.003 0.000 0.303 93 T C -0.576 174.154 174.700 0.049 0.000 1.015 93 T CA -0.649 61.479 62.100 0.047 0.000 1.007 93 T CB 2.919 71.814 68.868 0.045 0.000 1.034 93 T HN -0.303 nan 8.240 nan 0.000 0.446 94 V N 4.263 124.209 119.914 0.055 0.000 2.398 94 V HA 0.423 4.541 4.120 -0.003 0.000 0.286 94 V C 0.179 176.320 176.094 0.079 0.000 1.026 94 V CA -0.829 61.506 62.300 0.059 0.000 0.868 94 V CB 1.542 33.397 31.823 0.054 0.000 0.982 94 V HN 0.704 nan 8.190 nan 0.000 0.443 95 K N 2.556 123.003 120.400 0.079 0.000 2.118 95 K HA 0.481 4.799 4.320 -0.003 0.000 0.264 95 K C -0.706 175.978 176.600 0.140 0.000 1.000 95 K CA -0.711 55.638 56.287 0.104 0.000 0.929 95 K CB 1.045 33.592 32.500 0.078 0.000 1.021 95 K HN 0.734 nan 8.250 nan 0.000 0.463 96 H N 0.389 119.503 119.070 0.073 0.000 2.499 96 H HA 0.178 4.735 4.556 0.002 0.000 0.340 96 H C -1.327 174.064 175.328 0.105 0.000 1.148 96 H CA -0.594 55.504 56.048 0.082 0.000 1.215 96 H CB 1.364 31.189 29.762 0.106 0.000 1.529 96 H HN 0.435 nan 8.280 nan 0.000 0.510 97 D N 4.748 124.712 120.400 -0.726 0.000 2.464 97 D HA -0.033 4.605 4.640 -0.003 0.000 0.243 97 D C 0.761 176.844 176.300 -0.361 0.000 1.104 97 D CA -0.542 53.245 54.000 -0.356 0.000 0.883 97 D CB 0.044 40.720 40.800 -0.207 0.000 1.050 97 D HN 0.678 nan 8.370 nan 0.000 0.524 98 W N 4.003 125.191 121.300 -0.186 0.000 2.304 98 W HA -0.265 4.394 4.660 -0.001 0.000 0.315 98 W C 1.108 177.611 176.519 -0.028 0.000 1.233 98 W CA 1.564 58.900 57.345 -0.015 0.000 1.261 98 W CB 0.128 29.630 29.460 0.070 0.000 1.150 98 W HN 0.468 nan 8.180 nan 0.000 0.494 99 E N 0.690 120.947 120.200 0.095 0.000 2.026 99 E HA -0.314 4.034 4.350 -0.003 0.000 0.206 99 E C 2.039 178.565 176.600 -0.122 0.000 1.028 99 E CA 2.715 59.131 56.400 0.027 0.000 0.845 99 E CB -0.615 29.136 29.700 0.086 0.000 0.772 99 E HN -0.041 nan 8.360 nan 0.000 0.462 100 K N 0.484 120.814 120.400 -0.117 0.000 2.059 100 K HA -0.225 4.093 4.320 -0.003 0.000 0.212 100 K C 2.154 178.647 176.600 -0.179 0.000 1.050 100 K CA 2.240 58.449 56.287 -0.130 0.000 0.927 100 K CB -0.540 31.882 32.500 -0.130 0.000 0.714 100 K HN 0.324 nan 8.250 nan 0.000 0.447 101 M N 0.100 119.544 119.600 -0.260 0.000 2.067 101 M HA -0.188 4.290 4.480 -0.003 0.000 0.260 101 M C 1.997 178.108 176.300 -0.316 0.000 1.069 101 M CA 2.675 57.821 55.300 -0.258 0.000 1.117 101 M CB -0.663 31.803 32.600 -0.223 0.000 1.334 101 M HN 0.386 nan 8.290 nan 0.000 0.407 102 T N -1.536 112.729 114.554 -0.482 0.000 2.962 102 T HA -0.169 4.179 4.350 -0.003 0.000 0.270 102 T C 1.624 176.215 174.700 -0.181 0.000 1.088 102 T CA 1.636 63.508 62.100 -0.381 0.000 1.127 102 T CB -0.572 68.022 68.868 -0.456 0.000 0.883 102 T HN 0.651 nan 8.240 nan 0.000 0.493 103 E N 1.141 121.251 120.200 -0.150 0.000 2.017 103 E HA -0.150 4.198 4.350 -0.003 0.000 0.193 103 E C 2.412 178.974 176.600 -0.064 0.000 0.997 103 E CA 1.695 58.052 56.400 -0.073 0.000 0.804 103 E CB -0.235 29.430 29.700 -0.059 0.000 0.757 103 E HN 0.743 nan 8.360 nan 0.000 0.448 104 S N 0.451 116.099 115.700 -0.086 0.000 2.382 104 S HA -0.144 4.324 4.470 -0.003 0.000 0.228 104 S C 2.199 176.764 174.600 -0.058 0.000 1.027 104 S CA 1.250 59.409 58.200 -0.068 0.000 0.991 104 S CB -0.562 62.585 63.200 -0.087 0.000 0.823 104 S HN 0.111 nan 8.310 nan 0.000 0.469 105 V N 2.391 122.246 119.914 -0.099 0.000 2.220 105 V HA -0.227 3.891 4.120 -0.003 0.000 0.246 105 V C 2.917 179.000 176.094 -0.020 0.000 1.049 105 V CA 1.871 64.118 62.300 -0.089 0.000 1.003 105 V CB -0.828 30.905 31.823 -0.150 0.000 0.634 105 V HN 0.437 nan 8.190 nan 0.000 0.444 106 Q N -0.110 119.677 119.800 -0.022 0.000 2.061 106 Q HA -0.262 4.076 4.340 -0.003 0.000 0.204 106 Q C 2.212 178.234 176.000 0.036 0.000 0.984 106 Q CA 2.034 57.847 55.803 0.017 0.000 0.846 106 Q CB -0.940 27.817 28.738 0.031 0.000 0.902 106 Q HN 0.778 nan 8.270 nan 0.000 0.421 107 N N -0.227 118.492 118.700 0.032 0.000 2.091 107 N HA -0.251 4.487 4.740 -0.003 0.000 0.193 107 N C 1.933 177.487 175.510 0.074 0.000 1.021 107 N CA 1.169 54.245 53.050 0.044 0.000 0.862 107 N CB -0.091 38.411 38.487 0.025 0.000 1.018 107 N HN 0.384 nan 8.380 nan 0.000 0.429 108 H N 0.620 119.671 119.070 -0.031 0.000 2.357 108 H HA -0.054 4.499 4.556 -0.005 0.000 0.301 108 H C 2.309 177.631 175.328 -0.010 0.000 1.082 108 H CA 1.279 57.307 56.048 -0.033 0.000 1.342 108 H CB 0.011 29.734 29.762 -0.065 0.000 1.389 108 H HN 0.245 nan 8.280 nan 0.000 0.511 109 I N 0.593 121.133 120.570 -0.051 0.000 2.113 109 I HA -0.297 3.871 4.170 -0.003 0.000 0.242 109 I C 2.926 179.015 176.117 -0.046 0.000 1.064 109 I CA 1.445 62.693 61.300 -0.087 0.000 1.320 109 I CB -0.768 37.221 38.000 -0.019 0.000 1.028 109 I HN 0.368 nan 8.210 nan 0.000 0.406 110 G N -0.410 108.409 108.800 0.031 0.000 2.513 110 G HA2 -0.366 3.592 3.960 -0.003 0.000 0.219 110 G HA3 -0.366 3.592 3.960 -0.003 0.000 0.219 110 G C 1.754 176.740 174.900 0.143 0.000 1.160 110 G CA 1.247 46.421 45.100 0.124 0.000 0.767 110 G HN 0.410 nan 8.290 nan 0.000 0.571 111 S N -0.061 115.655 115.700 0.026 0.000 2.374 111 S HA -0.085 4.383 4.470 -0.003 0.000 0.227 111 S C 2.442 177.017 174.600 -0.041 0.000 1.037 111 S CA 1.472 59.666 58.200 -0.010 0.000 1.024 111 S CB -0.247 62.886 63.200 -0.110 0.000 0.861 111 S HN 0.368 nan 8.310 nan 0.000 0.456 112 L N 1.312 122.447 121.223 -0.146 0.000 2.044 112 L HA -0.075 4.263 4.340 -0.003 0.000 0.205 112 L C 2.505 179.408 176.870 0.055 0.000 1.075 112 L CA 1.003 55.772 54.840 -0.118 0.000 0.747 112 L CB -0.811 41.179 42.059 -0.116 0.000 0.903 112 L HN 0.261 nan 8.230 nan 0.000 0.435 113 N N -0.086 118.656 118.700 0.070 0.000 2.011 113 N HA -0.262 4.476 4.740 -0.003 0.000 0.199 113 N C 1.608 177.082 175.510 -0.061 0.000 1.047 113 N CA 1.958 55.021 53.050 0.022 0.000 0.863 113 N CB -0.672 37.801 38.487 -0.024 0.000 1.056 113 N HN 0.354 nan 8.380 nan 0.000 0.427 114 W N 1.302 122.602 121.300 0.000 0.000 2.335 114 W HA -0.076 4.583 4.660 -0.001 0.000 0.311 114 W C 2.719 179.212 176.519 -0.042 0.000 1.213 114 W CA 1.706 59.044 57.345 -0.012 0.000 1.274 114 W CB -1.006 28.442 29.460 -0.021 0.000 1.148 114 W HN 0.190 nan 8.180 nan 0.000 0.498 115 G N -0.793 108.087 108.800 0.133 0.000 2.476 115 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.218 115 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.218 115 G C 1.148 175.984 174.900 -0.106 0.000 1.164 115 G CA 1.456 46.531 45.100 -0.041 0.000 0.768 115 G HN 0.232 nan 8.290 nan 0.000 0.560 116 Y N 0.305 120.558 120.300 -0.078 0.000 2.097 116 Y HA -0.077 4.471 4.550 -0.004 0.000 0.282 116 Y C 3.014 178.806 175.900 -0.180 0.000 1.152 116 Y CA 1.651 59.669 58.100 -0.136 0.000 1.136 116 Y CB -0.560 37.791 38.460 -0.183 0.000 0.975 116 Y HN 0.073 nan 8.280 nan 0.000 0.498 117 R N -0.153 120.294 120.500 -0.089 0.000 2.113 117 R HA -0.208 4.130 4.340 -0.003 0.000 0.244 117 R C 2.201 178.486 176.300 -0.026 0.000 1.142 117 R CA 2.034 58.020 56.100 -0.191 0.000 0.953 117 R CB -0.762 29.340 30.300 -0.329 0.000 0.860 117 R HN 0.203 nan 8.270 nan 0.000 0.438 118 V N 0.501 120.449 119.914 0.057 0.000 2.287 118 V HA -0.289 3.829 4.120 -0.003 0.000 0.248 118 V C 2.368 178.488 176.094 0.043 0.000 1.053 118 V CA 2.072 64.431 62.300 0.097 0.000 1.027 118 V CB -0.660 31.235 31.823 0.121 0.000 0.646 118 V HN 0.593 nan 8.190 nan 0.000 0.447 119 A N -0.656 122.171 122.820 0.012 0.000 1.930 119 A HA -0.124 4.194 4.320 -0.003 0.000 0.217 119 A C 2.187 179.780 177.584 0.014 0.000 1.175 119 A CA 1.589 53.627 52.037 0.002 0.000 0.627 119 A CB -0.469 18.520 19.000 -0.018 0.000 0.815 119 A HN 0.502 nan 8.150 nan 0.000 0.443 120 L N -1.080 120.150 121.223 0.011 0.000 2.046 120 L HA -0.194 4.144 4.340 -0.003 0.000 0.208 120 L C 2.830 179.718 176.870 0.030 0.000 1.077 120 L CA 1.804 56.650 54.840 0.009 0.000 0.747 120 L CB -0.562 41.481 42.059 -0.026 0.000 0.896 120 L HN 0.467 nan 8.230 nan 0.000 0.432 121 R N 0.438 120.964 120.500 0.044 0.000 2.096 121 R HA -0.178 4.160 4.340 -0.003 0.000 0.235 121 R C 2.060 178.387 176.300 0.045 0.000 1.127 121 R CA 1.523 57.658 56.100 0.060 0.000 0.968 121 R CB -0.015 30.334 30.300 0.081 0.000 0.861 121 R HN 0.464 nan 8.270 nan 0.000 0.440 122 E N -0.088 120.133 120.200 0.034 0.000 2.107 122 E HA -0.108 4.239 4.350 -0.003 0.000 0.191 122 E C 1.552 178.162 176.600 0.016 0.000 0.982 122 E CA 0.660 57.075 56.400 0.024 0.000 0.809 122 E CB 0.154 29.863 29.700 0.015 0.000 0.756 122 E HN 0.150 nan 8.360 nan 0.000 0.459 123 K N 0.756 121.165 120.400 0.015 0.000 2.525 123 K HA 0.002 4.320 4.320 -0.003 0.000 0.192 123 K C 0.040 176.650 176.600 0.016 0.000 1.029 123 K CA 0.244 56.536 56.287 0.010 0.000 1.029 123 K CB 0.178 32.683 32.500 0.009 0.000 0.814 123 K HN 0.077 nan 8.250 nan 0.000 0.503 124 K N 0.198 120.613 120.400 0.025 0.000 3.161 124 K HA -0.120 4.198 4.320 -0.003 0.000 0.270 124 K C -0.816 175.803 176.600 0.033 0.000 1.115 124 K CA 0.203 56.510 56.287 0.034 0.000 0.789 124 K CB -1.869 30.650 32.500 0.031 0.000 1.256 124 K HN -0.085 nan 8.250 nan 0.000 0.492 125 V N 1.399 121.327 119.914 0.024 0.000 2.398 125 V HA 0.220 4.338 4.120 -0.003 0.000 0.286 125 V C 0.734 176.829 176.094 0.002 0.000 1.026 125 V CA -0.927 61.371 62.300 -0.003 0.000 0.868 125 V CB 1.891 33.706 31.823 -0.014 0.000 0.982 125 V HN 0.073 nan 8.190 nan 0.000 0.443 126 V N 5.755 125.640 119.914 -0.049 0.000 2.529 126 V HA 0.067 4.185 4.120 -0.003 0.000 0.292 126 V C -0.412 175.661 176.094 -0.034 0.000 1.028 126 V CA 0.098 62.372 62.300 -0.043 0.000 1.074 126 V CB 0.180 31.944 31.823 -0.099 0.000 0.958 126 V HN 0.766 nan 8.190 nan 0.000 0.481 127 Y N 4.828 125.071 120.300 -0.095 0.000 2.341 127 Y HA 0.712 5.260 4.550 -0.004 0.000 0.338 127 Y C -0.448 175.410 175.900 -0.070 0.000 0.965 127 Y CA -1.452 56.589 58.100 -0.099 0.000 1.108 127 Y CB 1.728 40.144 38.460 -0.075 0.000 1.180 127 Y HN 0.672 nan 8.280 nan 0.000 0.458 128 E N 4.364 124.253 120.200 -0.518 0.000 2.224 128 E HA 0.239 4.587 4.350 -0.003 0.000 0.265 128 E C -1.270 175.002 176.600 -0.546 0.000 0.878 128 E CA -0.472 55.626 56.400 -0.503 0.000 0.759 128 E CB 0.854 30.422 29.700 -0.220 0.000 1.164 128 E HN 0.737 nan 8.360 nan 0.000 0.414 129 N N 3.214 121.579 118.700 -0.558 0.000 2.663 129 N HA 0.424 5.162 4.740 -0.003 0.000 0.250 129 N C -1.339 174.202 175.510 0.050 0.000 1.129 129 N CA 0.053 52.998 53.050 -0.175 0.000 0.995 129 N CB 0.132 38.567 38.487 -0.087 0.000 1.324 129 N HN 0.402 nan 8.380 nan 0.000 0.512 130 A N 2.921 125.783 122.820 0.070 0.000 2.594 130 A HA 0.251 4.569 4.320 -0.003 0.000 0.295 130 A C -1.873 175.695 177.584 -0.025 0.000 1.071 130 A CA -0.647 51.367 52.037 -0.038 0.000 0.685 130 A CB 0.800 19.774 19.000 -0.044 0.000 1.285 130 A HN 0.606 nan 8.150 nan 0.000 0.405 131 Y N 1.388 121.462 120.300 -0.376 0.000 2.359 131 Y HA 0.480 5.028 4.550 -0.004 0.000 0.334 131 Y C 0.792 176.624 175.900 -0.114 0.000 1.058 131 Y CA 0.284 58.263 58.100 -0.201 0.000 1.244 131 Y CB 0.850 39.095 38.460 -0.359 0.000 1.187 131 Y HN 0.834 nan 8.280 nan 0.000 0.510 132 G N 6.216 114.935 108.800 -0.135 0.000 2.372 132 G HA2 0.407 4.365 3.960 -0.003 0.000 0.283 132 G HA3 0.407 4.365 3.960 -0.003 0.000 0.283 132 G C -1.262 173.668 174.900 0.050 0.000 1.177 132 G CA -0.704 44.366 45.100 -0.050 0.000 0.842 132 G HN 0.587 nan 8.290 nan 0.000 0.503 133 K N 2.440 122.857 120.400 0.028 0.000 2.581 133 K HA 0.260 4.578 4.320 -0.003 0.000 0.249 133 K C -1.201 175.387 176.600 -0.019 0.000 0.966 133 K CA -0.711 55.602 56.287 0.045 0.000 0.811 133 K CB 1.378 33.947 32.500 0.115 0.000 1.223 133 K HN 0.293 nan 8.250 nan 0.000 0.438 134 F N 4.165 124.114 119.950 -0.001 0.000 2.518 134 F HA 0.075 4.601 4.527 -0.003 0.000 0.359 134 F C 1.707 177.497 175.800 -0.018 0.000 1.118 134 F CA 0.174 58.134 58.000 -0.067 0.000 1.287 134 F CB 0.510 39.414 39.000 -0.160 0.000 1.132 134 F HN 0.488 nan 8.300 nan 0.000 0.587 135 I N -0.682 120.019 120.570 0.219 0.000 4.312 135 I HA 0.627 4.795 4.170 -0.003 0.000 0.324 135 I C 0.733 176.918 176.117 0.113 0.000 1.298 135 I CA 0.134 61.514 61.300 0.134 0.000 1.231 135 I CB 0.322 38.389 38.000 0.110 0.000 1.152 135 I HN 0.531 nan 8.210 nan 0.000 0.421 136 G N 0.765 109.646 108.800 0.135 0.000 2.356 136 G HA2 0.358 4.316 3.960 -0.003 0.000 0.294 136 G HA3 0.358 4.316 3.960 -0.003 0.000 0.294 136 G C -3.234 171.745 174.900 0.131 0.000 1.423 136 G CA -0.988 44.171 45.100 0.099 0.000 0.806 136 G HN -0.267 nan 8.290 nan 0.000 0.527 137 P HA 0.103 nan 4.420 nan 0.000 0.259 137 P C 0.175 177.719 177.300 0.407 0.000 1.155 137 P CA 1.258 64.514 63.100 0.259 0.000 0.759 137 P CB -0.067 31.801 31.700 0.281 0.000 0.753 138 H N -0.384 118.918 119.070 0.387 0.000 3.580 138 H HA -0.213 4.340 4.556 -0.003 0.000 0.224 138 H C 0.061 175.743 175.328 0.590 0.000 1.047 138 H CA 1.638 58.000 56.048 0.524 0.000 1.204 138 H CB -1.175 28.734 29.762 0.246 0.000 1.193 138 H HN 0.462 nan 8.280 nan 0.000 0.319 139 K N 0.396 121.101 120.400 0.508 0.000 2.324 139 K HA 0.660 4.978 4.320 -0.003 0.000 0.253 139 K C -0.490 176.349 176.600 0.399 0.000 0.932 139 K CA -0.778 55.785 56.287 0.461 0.000 0.799 139 K CB 3.134 35.821 32.500 0.311 0.000 1.154 139 K HN 0.109 nan 8.250 nan 0.000 0.425 140 I N 1.989 122.801 120.570 0.402 0.000 2.730 140 I HA 0.407 4.575 4.170 -0.003 0.000 0.298 140 I C -1.344 174.906 176.117 0.222 0.000 1.089 140 I CA -1.118 60.323 61.300 0.234 0.000 1.041 140 I CB 2.293 40.384 38.000 0.150 0.000 1.235 140 I HN 0.622 nan 8.210 nan 0.000 0.423 141 M N 6.752 126.432 119.600 0.133 0.000 2.227 141 M HA 0.621 5.099 4.480 -0.003 0.000 0.335 141 M C -1.268 175.100 176.300 0.114 0.000 1.053 141 M CA -0.550 54.818 55.300 0.113 0.000 0.973 141 M CB 1.459 34.098 32.600 0.065 0.000 1.623 141 M HN 0.721 nan 8.290 nan 0.000 0.434 142 A N 3.886 126.796 122.820 0.150 0.000 2.258 142 A HA 0.574 4.892 4.320 -0.003 0.000 0.316 142 A C -0.397 177.210 177.584 0.038 0.000 1.279 142 A CA -0.446 51.663 52.037 0.120 0.000 0.876 142 A CB 0.470 19.590 19.000 0.200 0.000 1.170 142 A HN 0.771 nan 8.150 nan 0.000 0.520 143 T N 3.847 118.385 114.554 -0.026 0.000 2.728 143 T HA 0.119 4.467 4.350 -0.003 0.000 0.296 143 T C 0.866 175.434 174.700 -0.220 0.000 0.940 143 T CA -0.293 61.736 62.100 -0.119 0.000 1.013 143 T CB -0.080 68.684 68.868 -0.173 0.000 0.912 143 T HN 0.816 nan 8.240 nan 0.000 0.484 144 N N 3.209 121.825 118.700 -0.140 0.000 2.178 144 N HA -0.069 4.669 4.740 -0.003 0.000 0.217 144 N C 1.351 176.751 175.510 -0.183 0.000 1.342 144 N CA -0.067 52.910 53.050 -0.120 0.000 0.884 144 N CB 0.358 38.815 38.487 -0.049 0.000 1.105 144 N HN 0.589 nan 8.380 nan 0.000 0.444 145 N N 0.702 119.383 118.700 -0.030 0.000 2.270 145 N HA -0.078 4.660 4.740 -0.003 0.000 0.181 145 N C 0.627 176.162 175.510 0.041 0.000 1.016 145 N CA 1.160 54.267 53.050 0.095 0.000 0.870 145 N CB 0.073 38.692 38.487 0.220 0.000 0.979 145 N HN 0.489 nan 8.380 nan 0.000 0.431 146 K N -0.572 119.835 120.400 0.011 0.000 2.487 146 K HA 0.137 4.455 4.320 -0.003 0.000 0.192 146 K C 0.824 177.411 176.600 -0.021 0.000 1.027 146 K CA 0.502 56.792 56.287 0.004 0.000 1.054 146 K CB 0.250 32.755 32.500 0.007 0.000 0.824 146 K HN 0.348 nan 8.250 nan 0.000 0.510 147 G N 1.034 109.803 108.800 -0.051 0.000 2.195 147 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.224 147 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.224 147 G C -0.231 174.635 174.900 -0.057 0.000 0.990 147 G CA -0.465 44.596 45.100 -0.065 0.000 0.639 147 G HN 0.040 nan 8.290 nan 0.000 0.514 148 K N 1.741 122.114 120.400 -0.045 0.000 2.379 148 K HA 0.341 4.659 4.320 -0.003 0.000 0.284 148 K C 0.567 177.143 176.600 -0.040 0.000 1.044 148 K CA 0.198 56.465 56.287 -0.035 0.000 0.974 148 K CB 0.822 33.309 32.500 -0.022 0.000 0.962 148 K HN 0.626 nan 8.250 nan 0.000 0.474 149 E N 1.950 122.127 120.200 -0.038 0.000 2.250 149 E HA 0.363 4.711 4.350 -0.003 0.000 0.269 149 E C -0.415 176.160 176.600 -0.041 0.000 1.018 149 E CA -0.689 55.691 56.400 -0.034 0.000 0.873 149 E CB 1.769 31.449 29.700 -0.033 0.000 1.134 149 E HN 0.266 nan 8.360 nan 0.000 0.403 150 K N 0.928 121.303 120.400 -0.042 0.000 2.542 150 K HA 0.374 4.692 4.320 -0.003 0.000 0.259 150 K C -1.859 174.641 176.600 -0.167 0.000 0.932 150 K CA -0.568 55.638 56.287 -0.136 0.000 0.820 150 K CB 2.017 34.423 32.500 -0.158 0.000 1.345 150 K HN 0.290 nan 8.250 nan 0.000 0.432 151 V N 4.097 123.848 119.914 -0.271 0.000 2.547 151 V HA 0.549 4.667 4.120 -0.003 0.000 0.299 151 V C -1.234 174.696 176.094 -0.275 0.000 1.040 151 V CA -0.363 61.855 62.300 -0.136 0.000 0.913 151 V CB 1.224 33.025 31.823 -0.036 0.000 0.992 151 V HN 0.672 nan 8.190 nan 0.000 0.449 152 Y N 1.317 121.721 120.300 0.174 0.000 2.609 152 Y HA 0.656 5.204 4.550 -0.003 0.000 0.342 152 Y C 0.261 176.331 175.900 0.284 0.000 1.058 152 Y CA -0.811 57.416 58.100 0.211 0.000 1.055 152 Y CB 2.321 40.955 38.460 0.290 0.000 1.292 152 Y HN 0.604 nan 8.280 nan 0.000 0.476 153 S N 0.858 116.821 115.700 0.438 0.000 2.536 153 S HA 0.988 5.456 4.470 -0.003 0.000 0.298 153 S C -0.997 173.799 174.600 0.328 0.000 1.083 153 S CA -0.497 57.963 58.200 0.433 0.000 0.995 153 S CB 1.975 65.418 63.200 0.404 0.000 1.058 153 S HN 1.125 nan 8.310 nan 0.000 0.488 154 A N 1.017 123.954 122.820 0.195 0.000 2.594 154 A HA 0.653 4.971 4.320 -0.003 0.000 0.295 154 A C 0.326 177.653 177.584 -0.428 0.000 1.071 154 A CA -0.544 51.407 52.037 -0.143 0.000 0.685 154 A CB 1.292 19.995 19.000 -0.494 0.000 1.285 154 A HN 0.948 nan 8.150 nan 0.000 0.405 155 E N 0.189 120.075 120.200 -0.523 0.000 2.158 155 E HA 0.006 4.354 4.350 -0.003 0.000 0.191 155 E C 0.259 176.841 176.600 -0.031 0.000 0.982 155 E CA 0.769 56.852 56.400 -0.529 0.000 0.823 155 E CB 0.159 29.719 29.700 -0.233 0.000 0.766 155 E HN 0.552 nan 8.360 nan 0.000 0.468 156 R N -0.922 119.587 120.500 0.015 0.000 2.740 156 R HA 0.425 4.763 4.340 -0.003 0.000 0.273 156 R C -1.460 174.853 176.300 0.021 0.000 0.998 156 R CA -0.646 55.586 56.100 0.220 0.000 0.900 156 R CB 1.445 31.921 30.300 0.294 0.000 1.223 156 R HN -0.112 nan 8.270 nan 0.000 0.466 157 F N 1.137 121.219 119.950 0.220 0.000 2.563 157 F HA 0.474 4.999 4.527 -0.004 0.000 0.316 157 F C -0.734 175.179 175.800 0.187 0.000 1.076 157 F CA -1.002 57.117 58.000 0.199 0.000 0.921 157 F CB 1.883 41.059 39.000 0.293 0.000 1.209 157 F HN 0.143 nan 8.300 nan 0.000 0.462 158 L N 4.803 126.216 121.223 0.317 0.000 2.372 158 L HA 0.578 4.916 4.340 -0.003 0.000 0.273 158 L C -0.962 176.016 176.870 0.181 0.000 0.989 158 L CA -0.656 54.324 54.840 0.233 0.000 0.841 158 L CB 0.926 43.071 42.059 0.143 0.000 1.225 158 L HN 0.437 nan 8.230 nan 0.000 0.414 159 I N 5.571 126.244 120.570 0.172 0.000 2.363 159 I HA 0.430 4.598 4.170 -0.003 0.000 0.292 159 I C 0.514 176.676 176.117 0.075 0.000 1.075 159 I CA -0.060 61.309 61.300 0.116 0.000 1.333 159 I CB 0.911 38.985 38.000 0.123 0.000 1.415 159 I HN 0.825 nan 8.210 nan 0.000 0.502 160 A N 3.991 126.836 122.820 0.041 0.000 3.308 160 A HA 0.317 4.635 4.320 -0.003 0.000 0.275 160 A C 0.888 178.475 177.584 0.006 0.000 0.950 160 A CA -0.425 51.628 52.037 0.027 0.000 0.987 160 A CB -0.239 18.773 19.000 0.020 0.000 1.146 160 A HN 0.743 nan 8.150 nan 0.000 0.488 161 T N -2.770 111.788 114.554 0.008 0.000 3.081 161 T HA 0.440 4.788 4.350 -0.003 0.000 0.250 161 T C 1.316 176.031 174.700 0.025 0.000 1.100 161 T CA 0.836 62.933 62.100 -0.006 0.000 1.038 161 T CB -0.235 68.620 68.868 -0.022 0.000 0.962 161 T HN 1.989 nan 8.240 nan 0.000 0.516 162 G N 2.062 110.885 108.800 0.038 0.000 2.682 162 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.256 162 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.256 162 G C -0.542 174.398 174.900 0.067 0.000 1.333 162 G CA 0.056 45.189 45.100 0.055 0.000 0.904 162 G HN 0.815 nan 8.290 nan 0.000 0.569 163 E N -0.603 119.645 120.200 0.080 0.000 2.404 163 E HA 0.861 5.209 4.350 -0.003 0.000 0.264 163 E C -0.267 176.397 176.600 0.105 0.000 0.946 163 E CA -1.307 55.145 56.400 0.086 0.000 0.806 163 E CB 1.565 31.311 29.700 0.077 0.000 1.334 163 E HN 0.529 nan 8.360 nan 0.000 0.429 164 R N -0.169 120.395 120.500 0.107 0.000 2.836 164 R HA 0.475 4.813 4.340 -0.003 0.000 0.269 164 R C -2.750 173.609 176.300 0.098 0.000 1.010 164 R CA -2.489 53.687 56.100 0.128 0.000 0.930 164 R CB 0.755 31.150 30.300 0.159 0.000 1.218 164 R HN 0.372 nan 8.270 nan 0.000 0.473 165 P HA 0.045 nan 4.420 nan 0.000 0.267 165 P C -0.478 176.849 177.300 0.046 0.000 1.201 165 P CA 0.134 63.247 63.100 0.022 0.000 0.775 165 P CB 0.590 32.281 31.700 -0.015 0.000 0.854 166 R N 2.150 122.640 120.500 -0.018 0.000 2.460 166 R HA 0.399 4.737 4.340 -0.003 0.000 0.303 166 R C -0.771 175.514 176.300 -0.024 0.000 0.968 166 R CA -0.562 55.557 56.100 0.032 0.000 0.889 166 R CB 0.480 30.785 30.300 0.008 0.000 1.123 166 R HN 0.395 nan 8.270 nan 0.000 0.455 167 Y N 1.973 122.272 120.300 -0.003 0.000 2.432 167 Y HA 0.285 4.832 4.550 -0.004 0.000 0.322 167 Y C 0.079 175.973 175.900 -0.010 0.000 1.246 167 Y CA -0.571 57.523 58.100 -0.009 0.000 1.268 167 Y CB 0.911 39.367 38.460 -0.008 0.000 1.276 167 Y HN 0.366 nan 8.280 nan 0.000 0.499 168 L N 1.011 122.312 121.223 0.131 0.000 2.371 168 L HA 0.274 4.612 4.340 -0.003 0.000 0.272 168 L C 1.546 178.470 176.870 0.089 0.000 1.124 168 L CA 0.229 55.114 54.840 0.075 0.000 0.816 168 L CB 0.871 42.958 42.059 0.047 0.000 1.129 168 L HN 0.917 nan 8.230 nan 0.000 0.448 169 G N 4.046 112.880 108.800 0.056 0.000 2.527 169 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.219 169 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.219 169 G C 0.806 175.730 174.900 0.040 0.000 1.117 169 G CA 0.293 45.419 45.100 0.043 0.000 0.759 169 G HN 0.672 nan 8.290 nan 0.000 0.556 170 I N -0.449 120.150 120.570 0.049 0.000 2.813 170 I HA 0.293 4.461 4.170 -0.003 0.000 0.287 170 I C -2.413 173.735 176.117 0.051 0.000 1.196 170 I CA -1.823 59.505 61.300 0.047 0.000 1.421 170 I CB 0.899 38.930 38.000 0.052 0.000 1.365 170 I HN -0.182 nan 8.210 nan 0.000 0.591 171 P HA 0.183 nan 4.420 nan 0.000 0.268 171 P C 0.607 177.955 177.300 0.080 0.000 1.205 171 P CA 0.840 63.968 63.100 0.046 0.000 0.771 171 P CB 0.965 32.693 31.700 0.047 0.000 0.858 172 G N 2.962 111.795 108.800 0.055 0.000 2.225 172 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.254 172 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.254 172 G C 1.035 175.983 174.900 0.079 0.000 0.988 172 G CA 0.630 45.788 45.100 0.097 0.000 0.625 172 G HN 0.599 nan 8.290 nan 0.000 0.527 173 D N 1.094 121.552 120.400 0.098 0.000 2.092 173 D HA -0.112 4.526 4.640 -0.003 0.000 0.193 173 D C 2.008 178.438 176.300 0.216 0.000 0.994 173 D CA 1.678 55.792 54.000 0.191 0.000 0.828 173 D CB -0.627 40.319 40.800 0.244 0.000 0.963 173 D HN 0.468 nan 8.370 nan 0.000 0.450 174 K N 0.445 120.802 120.400 -0.072 0.000 2.147 174 K HA -0.114 4.204 4.320 -0.003 0.000 0.205 174 K C 2.179 178.628 176.600 -0.252 0.000 1.049 174 K CA 1.454 57.460 56.287 -0.469 0.000 0.936 174 K CB -0.049 32.130 32.500 -0.534 0.000 0.722 174 K HN 0.534 nan 8.250 nan 0.000 0.446 175 E N -0.471 119.555 120.200 -0.289 0.000 2.230 175 E HA -0.121 4.227 4.350 -0.003 0.000 0.192 175 E C 0.972 177.273 176.600 -0.497 0.000 0.987 175 E CA 1.021 57.133 56.400 -0.480 0.000 0.841 175 E CB -0.027 29.245 29.700 -0.714 0.000 0.783 175 E HN 0.408 nan 8.360 nan 0.000 0.481 176 Y N 0.342 120.680 120.300 0.063 0.000 2.426 176 Y HA 0.270 4.817 4.550 -0.004 0.000 0.249 176 Y C 1.144 177.094 175.900 0.084 0.000 1.103 176 Y CA -1.104 57.036 58.100 0.067 0.000 1.256 176 Y CB 0.283 38.774 38.460 0.051 0.000 1.208 176 Y HN 0.006 nan 8.280 nan 0.000 0.519 177 C N 1.319 120.758 119.300 0.231 0.000 2.328 177 C HA 0.772 5.230 4.460 -0.003 0.000 0.378 177 C C 0.465 175.548 174.990 0.155 0.000 1.249 177 C CA -0.961 58.155 59.018 0.163 0.000 2.204 177 C CB 0.855 28.671 27.740 0.126 0.000 2.218 177 C HN 0.333 nan 8.230 nan 0.000 0.564 178 I N -0.256 120.340 120.570 0.043 0.000 3.145 178 I HA 0.850 5.018 4.170 -0.003 0.000 0.313 178 I C -0.198 175.851 176.117 -0.114 0.000 1.122 178 I CA -0.200 61.111 61.300 0.019 0.000 0.987 178 I CB 2.047 40.045 38.000 -0.003 0.000 1.236 178 I HN 0.693 nan 8.210 nan 0.000 0.453 179 S N 0.611 116.239 115.700 -0.120 0.000 2.810 179 S HA 0.434 4.901 4.470 -0.003 0.000 0.315 179 S C 0.906 175.390 174.600 -0.194 0.000 1.138 179 S CA 0.059 58.139 58.200 -0.199 0.000 0.889 179 S CB 1.114 64.185 63.200 -0.215 0.000 1.236 179 S HN 0.915 nan 8.310 nan 0.000 0.548 180 S N 0.786 116.356 115.700 -0.217 0.000 2.365 180 S HA -0.225 4.243 4.470 -0.003 0.000 0.225 180 S C 1.199 175.628 174.600 -0.284 0.000 1.039 180 S CA 1.923 59.926 58.200 -0.328 0.000 1.033 180 S CB -1.380 61.744 63.200 -0.127 0.000 0.887 180 S HN 0.744 nan 8.310 nan 0.000 0.447 181 D N 2.289 122.643 120.400 -0.078 0.000 2.170 181 D HA -0.131 4.507 4.640 -0.003 0.000 0.193 181 D C 1.451 177.793 176.300 0.069 0.000 1.004 181 D CA 1.878 55.902 54.000 0.041 0.000 0.860 181 D CB -0.608 40.388 40.800 0.328 0.000 0.931 181 D HN 0.608 nan 8.370 nan 0.000 0.448 182 D N -1.008 119.408 120.400 0.027 0.000 2.216 182 D HA -0.012 4.626 4.640 -0.003 0.000 0.208 182 D C 1.872 178.147 176.300 -0.042 0.000 0.960 182 D CA -0.075 53.959 54.000 0.058 0.000 0.861 182 D CB -0.151 40.690 40.800 0.068 0.000 0.985 182 D HN 0.033 nan 8.370 nan 0.000 0.493 183 L N 0.477 121.561 121.223 -0.231 0.000 1.997 183 L HA -0.197 4.141 4.340 -0.003 0.000 0.216 183 L C 1.288 178.114 176.870 -0.073 0.000 1.074 183 L CA 1.773 56.456 54.840 -0.261 0.000 0.763 183 L CB -0.871 40.865 42.059 -0.538 0.000 0.890 183 L HN -0.009 nan 8.230 nan 0.000 0.434 184 F N -0.616 119.410 119.950 0.127 0.000 2.722 184 F HA 0.013 4.537 4.527 -0.005 0.000 0.298 184 F C 1.916 177.750 175.800 0.057 0.000 1.175 184 F CA 0.785 58.827 58.000 0.071 0.000 1.462 184 F CB -1.039 37.945 39.000 -0.026 0.000 1.111 184 F HN 0.149 nan 8.300 nan 0.000 0.592 185 S N -0.959 114.872 115.700 0.219 0.000 2.780 185 S HA 0.204 4.672 4.470 -0.003 0.000 0.248 185 S C 0.352 175.068 174.600 0.194 0.000 1.036 185 S CA -0.435 57.878 58.200 0.188 0.000 1.061 185 S CB 0.286 63.604 63.200 0.196 0.000 1.037 185 S HN 0.026 nan 8.310 nan 0.000 0.584 186 L N 3.721 125.082 121.223 0.230 0.000 2.678 186 L HA 0.032 4.369 4.340 -0.003 0.000 0.285 186 L C -1.852 175.153 176.870 0.225 0.000 1.233 186 L CA 0.031 54.942 54.840 0.118 0.000 0.920 186 L CB 0.722 42.791 42.059 0.017 0.000 1.176 186 L HN 0.071 nan 8.230 nan 0.000 0.495 187 P HA 0.043 nan 4.420 nan 0.000 0.249 187 P C -1.252 176.257 177.300 0.348 0.000 1.229 187 P CA 0.592 63.849 63.100 0.260 0.000 0.788 187 P CB 0.094 31.972 31.700 0.297 0.000 1.072 188 Y N -4.576 115.849 120.300 0.208 0.000 2.638 188 Y HA 0.485 5.031 4.550 -0.005 0.000 0.335 188 Y C -0.614 175.110 175.900 -0.294 0.000 1.155 188 Y CA -2.258 55.892 58.100 0.082 0.000 1.046 188 Y CB 0.036 38.508 38.460 0.020 0.000 1.303 188 Y HN -0.333 nan 8.280 nan 0.000 0.460 189 C N 4.207 123.362 119.300 -0.242 0.000 2.651 189 C HA 0.249 4.707 4.460 -0.003 0.000 0.410 189 C C -1.037 173.652 174.990 -0.503 0.000 1.372 189 C CA -1.099 57.508 59.018 -0.686 0.000 1.707 189 C CB -0.100 27.580 27.740 -0.099 0.000 2.501 189 C HN 0.793 nan 8.230 nan 0.000 0.598 190 P HA 0.095 nan 4.420 nan 0.000 0.217 190 P C 0.963 178.184 177.300 -0.133 0.000 1.148 190 P CA 2.240 65.088 63.100 -0.420 0.000 0.828 190 P CB -0.164 31.245 31.700 -0.485 0.000 0.783 191 G N -0.684 108.048 108.800 -0.113 0.000 2.693 191 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.226 191 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.226 191 G C -0.507 174.397 174.900 0.008 0.000 1.354 191 G CA -0.284 44.807 45.100 -0.017 0.000 0.873 191 G HN 0.476 nan 8.290 nan 0.000 0.562 192 K N 0.457 120.884 120.400 0.044 0.000 2.466 192 K HA 0.416 4.734 4.320 -0.003 0.000 0.278 192 K C 0.612 177.312 176.600 0.167 0.000 1.048 192 K CA 1.062 57.404 56.287 0.091 0.000 1.088 192 K CB -0.094 32.446 32.500 0.067 0.000 0.884 192 K HN 1.082 nan 8.250 nan 0.000 0.478 193 T N 2.815 117.458 114.554 0.148 0.000 2.906 193 T HA 0.500 4.848 4.350 -0.003 0.000 0.295 193 T C -1.484 173.141 174.700 -0.125 0.000 1.075 193 T CA -1.121 61.005 62.100 0.043 0.000 1.005 193 T CB 1.235 70.054 68.868 -0.083 0.000 1.136 193 T HN 0.421 nan 8.240 nan 0.000 0.498 194 L N 3.155 124.018 121.223 -0.600 0.000 2.346 194 L HA 0.832 5.170 4.340 -0.003 0.000 0.276 194 L C -1.371 175.204 176.870 -0.492 0.000 1.006 194 L CA -0.623 53.693 54.840 -0.872 0.000 0.817 194 L CB 1.840 42.820 42.059 -1.798 0.000 1.272 194 L HN 0.614 nan 8.230 nan 0.000 0.421 195 V N 5.646 125.337 119.914 -0.373 0.000 2.409 195 V HA 0.497 4.615 4.120 -0.003 0.000 0.291 195 V C -0.488 175.450 176.094 -0.260 0.000 1.020 195 V CA -0.693 61.431 62.300 -0.293 0.000 0.848 195 V CB 1.827 33.489 31.823 -0.269 0.000 0.990 195 V HN 0.546 nan 8.190 nan 0.000 0.430 196 V N 4.455 124.236 119.914 -0.222 0.000 2.350 196 V HA 0.955 5.073 4.120 -0.003 0.000 0.276 196 V C 0.591 176.594 176.094 -0.151 0.000 1.028 196 V CA 0.524 62.723 62.300 -0.169 0.000 0.860 196 V CB 0.787 32.524 31.823 -0.143 0.000 0.990 196 V HN 1.271 nan 8.190 nan 0.000 0.453 197 G N 3.908 112.633 108.800 -0.125 0.000 2.375 197 G HA2 0.469 4.427 3.960 -0.003 0.000 0.663 197 G HA3 0.469 4.427 3.960 -0.003 0.000 0.663 197 G C -0.297 174.541 174.900 -0.103 0.000 1.391 197 G CA 0.010 45.043 45.100 -0.112 0.000 0.949 197 G HN 1.314 nan 8.290 nan 0.000 0.646 198 A N -0.361 122.412 122.820 -0.078 0.000 2.671 198 A HA 0.741 5.059 4.320 -0.003 0.000 0.265 198 A C 1.283 178.838 177.584 -0.047 0.000 1.148 198 A CA 1.409 53.419 52.037 -0.045 0.000 0.977 198 A CB -0.292 18.710 19.000 0.003 0.000 1.242 198 A HN 2.291 nan 8.150 nan 0.000 0.591 199 S N -0.629 115.015 115.700 -0.094 0.000 2.607 199 S HA 0.378 4.846 4.470 -0.003 0.000 0.272 199 S C 1.342 175.910 174.600 -0.054 0.000 1.166 199 S CA 0.197 58.342 58.200 -0.092 0.000 1.021 199 S CB -0.449 62.672 63.200 -0.131 0.000 1.113 199 S HN 0.837 nan 8.310 nan 0.000 0.531 200 Y N -0.145 120.127 120.300 -0.047 0.000 2.040 200 Y HA -0.139 4.409 4.550 -0.004 0.000 0.275 200 Y C 2.180 178.105 175.900 0.042 0.000 1.171 200 Y CA 1.394 59.516 58.100 0.038 0.000 1.123 200 Y CB -1.903 36.621 38.460 0.106 0.000 0.963 200 Y HN 0.225 nan 8.280 nan 0.000 0.493 201 V N 1.441 121.087 119.914 -0.446 0.000 2.231 201 V HA -0.375 3.743 4.120 -0.003 0.000 0.248 201 V C 2.950 178.958 176.094 -0.144 0.000 1.054 201 V CA 2.386 64.549 62.300 -0.229 0.000 1.015 201 V CB -1.754 29.880 31.823 -0.315 0.000 0.638 201 V HN 0.702 nan 8.190 nan 0.000 0.444 202 A N -0.202 122.506 122.820 -0.187 0.000 1.859 202 A HA -0.248 4.070 4.320 -0.003 0.000 0.218 202 A C 2.243 179.743 177.584 -0.141 0.000 1.209 202 A CA 2.445 54.382 52.037 -0.168 0.000 0.639 202 A CB -0.771 18.135 19.000 -0.158 0.000 0.835 202 A HN 0.497 nan 8.150 nan 0.000 0.450 203 L N -1.056 120.123 121.223 -0.073 0.000 2.093 203 L HA -0.191 4.147 4.340 -0.003 0.000 0.208 203 L C 2.692 179.540 176.870 -0.036 0.000 1.085 203 L CA 1.615 56.438 54.840 -0.027 0.000 0.755 203 L CB -0.692 41.404 42.059 0.062 0.000 0.904 203 L HN 0.533 nan 8.230 nan 0.000 0.435 204 E N -0.542 119.658 120.200 -0.001 0.000 2.051 204 E HA -0.231 4.117 4.350 -0.003 0.000 0.192 204 E C 2.316 178.782 176.600 -0.224 0.000 0.991 204 E CA 1.685 58.090 56.400 0.008 0.000 0.799 204 E CB -0.179 29.618 29.700 0.160 0.000 0.748 204 E HN 0.540 nan 8.360 nan 0.000 0.449 205 C N 0.724 119.824 119.300 -0.334 0.000 2.446 205 C HA -0.040 4.417 4.460 -0.003 0.000 0.277 205 C C 2.927 177.456 174.990 -0.770 0.000 1.275 205 C CA 0.674 59.185 59.018 -0.846 0.000 1.727 205 C CB -0.944 26.541 27.740 -0.424 0.000 2.010 205 C HN 0.511 nan 8.230 nan 0.000 0.486 206 A N 1.003 123.589 122.820 -0.391 0.000 1.940 206 A HA 0.033 4.351 4.320 -0.003 0.000 0.219 206 A C 2.360 179.815 177.584 -0.216 0.000 1.176 206 A CA 2.147 54.018 52.037 -0.277 0.000 0.631 206 A CB -1.237 17.629 19.000 -0.223 0.000 0.814 206 A HN 0.552 nan 8.150 nan 0.000 0.446 207 G N 0.143 108.833 108.800 -0.184 0.000 2.480 207 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.216 207 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.216 207 G C 1.381 176.304 174.900 0.038 0.000 1.200 207 G CA 1.439 46.520 45.100 -0.031 0.000 0.782 207 G HN 0.804 nan 8.290 nan 0.000 0.554 208 F N 0.188 120.209 119.950 0.118 0.000 2.293 208 F HA 0.256 4.783 4.527 -0.001 0.000 0.297 208 F C 2.094 177.971 175.800 0.127 0.000 1.089 208 F CA 0.002 58.088 58.000 0.143 0.000 1.377 208 F CB -0.983 38.126 39.000 0.182 0.000 1.051 208 F HN -0.006 nan 8.300 nan 0.000 0.511 209 L N 1.514 122.795 121.223 0.096 0.000 2.043 209 L HA -0.138 4.200 4.340 -0.003 0.000 0.212 209 L C 2.725 179.685 176.870 0.150 0.000 1.075 209 L CA 1.625 56.590 54.840 0.208 0.000 0.752 209 L CB -1.704 40.359 42.059 0.007 0.000 0.891 209 L HN 0.368 nan 8.230 nan 0.000 0.432 210 A N -0.965 121.907 122.820 0.086 0.000 1.898 210 A HA -0.054 4.264 4.320 -0.003 0.000 0.216 210 A C 2.381 180.034 177.584 0.114 0.000 1.181 210 A CA 1.476 53.567 52.037 0.089 0.000 0.620 210 A CB -1.238 17.810 19.000 0.080 0.000 0.819 210 A HN 0.439 nan 8.150 nan 0.000 0.442 211 G N -0.634 108.252 108.800 0.143 0.000 2.471 211 G HA2 -0.071 3.886 3.960 -0.003 0.000 0.219 211 G HA3 -0.071 3.886 3.960 -0.003 0.000 0.219 211 G C 1.188 176.131 174.900 0.073 0.000 1.125 211 G CA 1.016 46.190 45.100 0.123 0.000 0.775 211 G HN 0.371 nan 8.290 nan 0.000 0.548 212 I N 0.605 121.224 120.570 0.082 0.000 3.428 212 I HA 0.242 4.410 4.170 -0.003 0.000 0.286 212 I C 1.962 178.113 176.117 0.058 0.000 1.287 212 I CA 0.598 61.877 61.300 -0.036 0.000 1.396 212 I CB 0.197 38.212 38.000 0.026 0.000 1.062 212 I HN 0.300 nan 8.210 nan 0.000 0.471 213 G N -0.295 108.561 108.800 0.093 0.000 2.159 213 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.170 213 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.170 213 G C 0.241 175.200 174.900 0.098 0.000 1.007 213 G CA -0.316 44.843 45.100 0.099 0.000 0.672 213 G HN 0.210 nan 8.290 nan 0.000 0.507 214 L N 0.691 121.972 121.223 0.097 0.000 2.399 214 L HA 0.472 4.810 4.340 -0.003 0.000 0.265 214 L C 0.231 177.136 176.870 0.058 0.000 1.089 214 L CA -0.918 53.966 54.840 0.074 0.000 0.802 214 L CB 1.002 43.099 42.059 0.064 0.000 1.180 214 L HN 0.111 nan 8.230 nan 0.000 0.454 215 D N 1.745 122.175 120.400 0.050 0.000 2.338 215 D HA 0.218 4.856 4.640 -0.003 0.000 0.255 215 D C -0.953 175.381 176.300 0.057 0.000 1.237 215 D CA -0.023 54.007 54.000 0.050 0.000 0.883 215 D CB 0.994 41.818 40.800 0.040 0.000 1.087 215 D HN 0.047 nan 8.370 nan 0.000 0.485 216 V N 3.292 123.232 119.914 0.043 0.000 2.715 216 V HA 0.530 4.648 4.120 -0.003 0.000 0.310 216 V C 0.210 176.302 176.094 -0.003 0.000 1.054 216 V CA -0.605 61.700 62.300 0.008 0.000 0.928 216 V CB 2.313 34.117 31.823 -0.031 0.000 1.007 216 V HN 0.570 nan 8.190 nan 0.000 0.437 217 T N 2.394 116.918 114.554 -0.050 0.000 2.971 217 T HA 0.557 4.905 4.350 -0.003 0.000 0.304 217 T C -0.904 173.639 174.700 -0.263 0.000 1.038 217 T CA -0.457 61.588 62.100 -0.093 0.000 1.007 217 T CB 1.841 70.779 68.868 0.117 0.000 1.055 217 T HN 0.338 nan 8.240 nan 0.000 0.451 218 V N 3.631 123.275 119.914 -0.449 0.000 2.459 218 V HA 0.569 4.687 4.120 -0.003 0.000 0.295 218 V C -0.226 175.658 176.094 -0.350 0.000 1.029 218 V CA -0.826 61.173 62.300 -0.501 0.000 0.874 218 V CB 1.687 33.011 31.823 -0.832 0.000 0.985 218 V HN 0.937 nan 8.190 nan 0.000 0.438 219 M N 6.981 126.449 119.600 -0.221 0.000 2.101 219 M HA 0.618 5.096 4.480 -0.003 0.000 0.340 219 M C -0.792 175.479 176.300 -0.049 0.000 1.057 219 M CA -0.443 54.795 55.300 -0.102 0.000 0.984 219 M CB 1.333 33.891 32.600 -0.069 0.000 1.560 219 M HN 0.609 nan 8.290 nan 0.000 0.435 220 V N 3.982 123.909 119.914 0.021 0.000 2.547 220 V HA 0.599 4.717 4.120 -0.003 0.000 0.299 220 V C 0.595 176.736 176.094 0.079 0.000 1.040 220 V CA -0.533 61.795 62.300 0.047 0.000 0.913 220 V CB 1.822 33.697 31.823 0.085 0.000 0.992 220 V HN 1.100 nan 8.190 nan 0.000 0.449 221 R N 3.631 124.160 120.500 0.049 0.000 2.062 221 R HA 0.098 4.436 4.340 -0.003 0.000 0.226 221 R C 1.475 177.804 176.300 0.048 0.000 1.125 221 R CA 1.961 58.089 56.100 0.047 0.000 0.966 221 R CB -0.034 30.276 30.300 0.018 0.000 0.861 221 R HN 1.017 nan 8.270 nan 0.000 0.433 222 S N -0.759 114.965 115.700 0.039 0.000 3.576 222 S HA 0.284 4.752 4.470 -0.003 0.000 0.179 222 S C 0.425 175.051 174.600 0.043 0.000 0.977 222 S CA -0.488 57.734 58.200 0.038 0.000 1.189 222 S CB -0.287 62.926 63.200 0.022 0.000 1.443 222 S HN 0.198 nan 8.310 nan 0.000 0.874 223 I N 2.128 122.716 120.570 0.031 0.000 2.793 223 I HA 0.478 4.646 4.170 -0.003 0.000 0.313 223 I C -1.270 174.865 176.117 0.030 0.000 0.998 223 I CA -1.363 59.956 61.300 0.030 0.000 1.140 223 I CB 1.337 39.349 38.000 0.021 0.000 1.327 223 I HN 0.487 nan 8.210 nan 0.000 0.491 224 L N 5.743 126.987 121.223 0.036 0.000 2.379 224 L HA 0.276 4.614 4.340 -0.003 0.000 0.269 224 L C 0.180 177.055 176.870 0.009 0.000 1.084 224 L CA -1.023 53.841 54.840 0.040 0.000 0.802 224 L CB 1.203 43.305 42.059 0.073 0.000 1.175 224 L HN 0.603 nan 8.230 nan 0.000 0.448 225 L N 1.418 122.626 121.223 -0.026 0.000 3.762 225 L HA -0.222 4.115 4.340 -0.003 0.000 0.460 225 L C 0.926 177.690 176.870 -0.178 0.000 1.255 225 L CA 0.649 55.408 54.840 -0.136 0.000 0.783 225 L CB -1.467 40.571 42.059 -0.034 0.000 1.600 225 L HN 0.884 nan 8.230 nan 0.000 0.862 226 R N 0.544 120.971 120.500 -0.121 0.000 2.585 226 R HA 0.254 4.592 4.340 -0.003 0.000 0.275 226 R C 1.403 177.631 176.300 -0.121 0.000 1.018 226 R CA 1.379 57.436 56.100 -0.071 0.000 1.072 226 R CB 0.333 30.609 30.300 -0.040 0.000 0.953 226 R HN 0.528 nan 8.270 nan 0.000 0.419 227 G N 3.014 111.818 108.800 0.007 0.000 2.307 227 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.210 227 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.210 227 G C -0.443 174.728 174.900 0.451 0.000 1.005 227 G CA -0.187 44.991 45.100 0.128 0.000 0.634 227 G HN 0.466 nan 8.290 nan 0.000 0.496 228 F N 1.365 121.383 119.950 0.114 0.000 2.509 228 F HA 0.633 5.157 4.527 -0.004 0.000 0.334 228 F C 0.488 176.372 175.800 0.139 0.000 1.060 228 F CA -2.067 56.028 58.000 0.158 0.000 0.997 228 F CB 0.586 39.721 39.000 0.225 0.000 1.271 228 F HN 0.004 nan 8.300 nan 0.000 0.488 229 D N 1.631 122.262 120.400 0.385 0.000 2.659 229 D HA -0.087 4.551 4.640 -0.003 0.000 0.275 229 D C 1.209 177.553 176.300 0.072 0.000 1.407 229 D CA 0.424 54.519 54.000 0.157 0.000 1.033 229 D CB 0.549 41.346 40.800 -0.004 0.000 1.139 229 D HN 0.261 nan 8.370 nan 0.000 0.565 230 Q N 2.592 122.424 119.800 0.053 0.000 2.217 230 Q HA -0.217 4.121 4.340 -0.003 0.000 0.209 230 Q C 1.236 177.207 176.000 -0.048 0.000 0.988 230 Q CA 1.448 57.261 55.803 0.016 0.000 0.878 230 Q CB -0.213 28.536 28.738 0.017 0.000 0.909 230 Q HN 0.689 nan 8.270 nan 0.000 0.424 231 D N -0.694 119.645 120.400 -0.101 0.000 2.084 231 D HA -0.122 4.516 4.640 -0.003 0.000 0.196 231 D C 1.730 177.885 176.300 -0.242 0.000 0.985 231 D CA 1.050 54.959 54.000 -0.152 0.000 0.826 231 D CB 0.075 40.770 40.800 -0.176 0.000 0.978 231 D HN 0.027 nan 8.370 nan 0.000 0.456 232 M N 0.751 120.138 119.600 -0.355 0.000 2.108 232 M HA -0.155 4.323 4.480 -0.003 0.000 0.257 232 M C 2.369 178.463 176.300 -0.343 0.000 1.071 232 M CA 1.522 56.508 55.300 -0.523 0.000 1.093 232 M CB -1.635 30.497 32.600 -0.780 0.000 1.345 232 M HN 0.150 nan 8.290 nan 0.000 0.403 233 A N 1.111 123.838 122.820 -0.155 0.000 1.865 233 A HA -0.203 4.115 4.320 -0.003 0.000 0.217 233 A C 2.068 179.621 177.584 -0.051 0.000 1.191 233 A CA 1.996 54.014 52.037 -0.033 0.000 0.623 233 A CB -0.879 18.144 19.000 0.039 0.000 0.826 233 A HN 0.572 nan 8.150 nan 0.000 0.444 234 N N 0.048 118.708 118.700 -0.068 0.000 2.104 234 N HA -0.147 4.591 4.740 -0.003 0.000 0.190 234 N C 1.608 177.076 175.510 -0.072 0.000 1.024 234 N CA 1.310 54.322 53.050 -0.062 0.000 0.853 234 N CB -0.327 38.128 38.487 -0.054 0.000 1.008 234 N HN 0.417 nan 8.380 nan 0.000 0.424 235 K N 1.378 121.714 120.400 -0.108 0.000 2.020 235 K HA -0.078 4.240 4.320 -0.003 0.000 0.212 235 K C 2.243 178.819 176.600 -0.040 0.000 1.050 235 K CA 0.790 57.023 56.287 -0.091 0.000 0.929 235 K CB -0.573 31.798 32.500 -0.215 0.000 0.714 235 K HN 0.248 nan 8.250 nan 0.000 0.443 236 I N 0.560 121.087 120.570 -0.072 0.000 2.151 236 I HA -0.261 3.907 4.170 -0.003 0.000 0.243 236 I C 2.538 178.688 176.117 0.055 0.000 1.080 236 I CA 1.562 62.858 61.300 -0.005 0.000 1.339 236 I CB -0.980 37.026 38.000 0.010 0.000 1.039 236 I HN 0.285 nan 8.210 nan 0.000 0.409 237 G N 0.620 109.421 108.800 0.001 0.000 2.514 237 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.217 237 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.217 237 G C 1.474 176.284 174.900 -0.150 0.000 1.198 237 G CA 0.863 45.906 45.100 -0.095 0.000 0.780 237 G HN 0.447 nan 8.290 nan 0.000 0.565 238 E N -0.495 119.650 120.200 -0.092 0.000 2.171 238 E HA -0.201 4.147 4.350 -0.003 0.000 0.197 238 E C 2.176 178.787 176.600 0.019 0.000 0.997 238 E CA 0.862 57.215 56.400 -0.077 0.000 0.810 238 E CB -0.268 29.410 29.700 -0.037 0.000 0.738 238 E HN 0.573 nan 8.360 nan 0.000 0.467 239 H N 0.716 119.802 119.070 0.027 0.000 2.326 239 H HA -0.031 4.522 4.556 -0.004 0.000 0.301 239 H C 2.113 177.594 175.328 0.255 0.000 1.081 239 H CA 1.349 57.500 56.048 0.172 0.000 1.334 239 H CB 0.019 29.865 29.762 0.140 0.000 1.385 239 H HN 0.137 nan 8.280 nan 0.000 0.504 240 M N 0.446 120.243 119.600 0.329 0.000 2.108 240 M HA -0.182 4.296 4.480 -0.003 0.000 0.261 240 M C 2.409 178.848 176.300 0.232 0.000 1.066 240 M CA 1.734 57.227 55.300 0.321 0.000 1.107 240 M CB -0.237 32.603 32.600 0.400 0.000 1.356 240 M HN 0.315 nan 8.290 nan 0.000 0.406 241 E N 0.428 120.649 120.200 0.034 0.000 2.051 241 E HA -0.206 4.142 4.350 -0.003 0.000 0.192 241 E C 1.770 178.353 176.600 -0.027 0.000 0.991 241 E CA 1.267 57.647 56.400 -0.034 0.000 0.799 241 E CB 0.062 29.627 29.700 -0.225 0.000 0.748 241 E HN 0.529 nan 8.360 nan 0.000 0.449 242 E N -0.588 119.555 120.200 -0.095 0.000 2.265 242 E HA -0.153 4.195 4.350 -0.003 0.000 0.196 242 E C 0.289 176.645 176.600 -0.406 0.000 0.996 242 E CA 0.746 56.981 56.400 -0.274 0.000 0.832 242 E CB -0.085 29.377 29.700 -0.398 0.000 0.756 242 E HN 0.442 nan 8.360 nan 0.000 0.491 243 H N -0.659 118.356 119.070 -0.092 0.000 2.476 243 H HA 0.314 4.868 4.556 -0.003 0.000 0.256 243 H C 0.598 175.937 175.328 0.019 0.000 1.321 243 H CA 0.162 56.175 56.048 -0.057 0.000 1.056 243 H CB 0.622 30.331 29.762 -0.089 0.000 1.643 243 H HN 0.193 nan 8.280 nan 0.000 0.541 244 G N 1.199 110.045 108.800 0.077 0.000 2.225 244 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.267 244 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.267 244 G C 0.045 175.015 174.900 0.116 0.000 1.024 244 G CA 0.104 45.253 45.100 0.082 0.000 0.784 244 G HN 0.498 nan 8.290 nan 0.000 0.507 245 I N 0.328 121.005 120.570 0.178 0.000 2.312 245 I HA 0.259 4.427 4.170 -0.003 0.000 0.290 245 I C 0.522 176.814 176.117 0.292 0.000 1.008 245 I CA -0.647 60.775 61.300 0.202 0.000 1.226 245 I CB 1.184 39.344 38.000 0.267 0.000 1.371 245 I HN 0.001 nan 8.210 nan 0.000 0.468 246 K N 5.796 126.286 120.400 0.151 0.000 2.298 246 K HA 0.470 4.788 4.320 -0.003 0.000 0.280 246 K C -1.079 175.608 176.600 0.145 0.000 1.032 246 K CA -0.060 56.332 56.287 0.175 0.000 0.958 246 K CB 0.814 33.360 32.500 0.076 0.000 0.978 246 K HN 0.232 nan 8.250 nan 0.000 0.472 247 F N 2.068 122.008 119.950 -0.017 0.000 2.532 247 F HA 0.473 4.998 4.527 -0.003 0.000 0.321 247 F C -0.016 175.748 175.800 -0.060 0.000 1.089 247 F CA -0.931 57.052 58.000 -0.028 0.000 0.926 247 F CB 1.162 40.152 39.000 -0.017 0.000 1.168 247 F HN 0.251 nan 8.300 nan 0.000 0.459 248 I N 4.519 125.110 120.570 0.035 0.000 2.411 248 I HA 0.369 4.537 4.170 -0.003 0.000 0.284 248 I C -0.660 175.449 176.117 -0.013 0.000 1.012 248 I CA -0.707 60.530 61.300 -0.105 0.000 1.119 248 I CB 0.697 38.557 38.000 -0.232 0.000 1.261 248 I HN 0.373 nan 8.210 nan 0.000 0.448 249 R N 5.106 125.631 120.500 0.042 0.000 2.428 249 R HA 0.432 4.770 4.340 -0.003 0.000 0.294 249 R C -0.383 176.100 176.300 0.306 0.000 1.000 249 R CA -0.790 55.402 56.100 0.153 0.000 0.960 249 R CB 1.129 31.506 30.300 0.129 0.000 1.076 249 R HN 0.528 nan 8.270 nan 0.000 0.475 250 Q N 0.562 120.517 119.800 0.259 0.000 2.456 250 Q HA -0.193 4.145 4.340 -0.003 0.000 0.325 250 Q C -1.640 174.563 176.000 0.338 0.000 1.453 250 Q CA 0.864 56.809 55.803 0.238 0.000 0.848 250 Q CB -1.144 27.695 28.738 0.167 0.000 1.123 250 Q HN 0.454 nan 8.270 nan 0.000 0.374 251 F N -1.381 118.576 119.950 0.012 0.000 2.628 251 F HA 0.715 5.240 4.527 -0.003 0.000 0.309 251 F C -0.403 175.395 175.800 -0.002 0.000 1.108 251 F CA -0.906 57.100 58.000 0.009 0.000 0.971 251 F CB 1.852 40.861 39.000 0.015 0.000 1.279 251 F HN -0.145 nan 8.300 nan 0.000 0.441 252 V N 3.249 123.223 119.914 0.100 0.000 2.760 252 V HA 0.503 4.621 4.120 -0.003 0.000 0.309 252 V C -2.464 173.668 176.094 0.063 0.000 1.077 252 V CA -2.269 60.067 62.300 0.061 0.000 0.910 252 V CB 2.357 34.188 31.823 0.013 0.000 1.008 252 V HN 0.453 nan 8.190 nan 0.000 0.424 253 P HA 0.221 nan 4.420 nan 0.000 0.268 253 P C 0.541 177.867 177.300 0.044 0.000 1.204 253 P CA 0.121 63.254 63.100 0.055 0.000 0.768 253 P CB 0.619 32.337 31.700 0.031 0.000 0.842 254 T N 0.451 115.034 114.554 0.049 0.000 3.038 254 T HA 0.137 4.485 4.350 -0.003 0.000 0.244 254 T C 0.351 175.079 174.700 0.046 0.000 1.016 254 T CA 0.254 62.376 62.100 0.038 0.000 1.098 254 T CB 0.007 68.894 68.868 0.032 0.000 0.954 254 T HN 0.517 nan 8.240 nan 0.000 0.469 255 K N 0.157 120.592 120.400 0.058 0.000 2.562 255 K HA 0.647 4.965 4.320 -0.003 0.000 0.267 255 K C -2.266 174.383 176.600 0.082 0.000 0.938 255 K CA -1.146 55.182 56.287 0.068 0.000 0.840 255 K CB 1.974 34.509 32.500 0.059 0.000 1.390 255 K HN 0.040 nan 8.250 nan 0.000 0.428 256 I N 1.590 122.225 120.570 0.109 0.000 2.468 256 I HA 0.313 4.481 4.170 -0.003 0.000 0.284 256 I C -1.385 174.824 176.117 0.155 0.000 1.038 256 I CA -0.419 60.954 61.300 0.122 0.000 1.083 256 I CB 1.519 39.599 38.000 0.133 0.000 1.223 256 I HN 0.766 nan 8.210 nan 0.000 0.443 257 E N 5.603 125.837 120.200 0.057 0.000 2.244 257 E HA 0.419 4.767 4.350 -0.003 0.000 0.266 257 E C -1.185 175.277 176.600 -0.230 0.000 0.914 257 E CA -1.016 55.371 56.400 -0.023 0.000 0.794 257 E CB 1.794 31.500 29.700 0.009 0.000 1.210 257 E HN 0.624 nan 8.360 nan 0.000 0.414 258 Q N 2.560 122.056 119.800 -0.507 0.000 2.360 258 Q HA 0.200 4.538 4.340 -0.003 0.000 0.254 258 Q C 0.037 175.882 176.000 -0.259 0.000 0.975 258 Q CA -0.227 55.245 55.803 -0.551 0.000 0.912 258 Q CB 0.848 28.976 28.738 -1.017 0.000 1.212 258 Q HN 0.781 nan 8.270 nan 0.000 0.452 259 I N 2.624 123.095 120.570 -0.165 0.000 2.439 259 I HA -0.052 4.116 4.170 -0.003 0.000 0.251 259 I C 0.776 176.838 176.117 -0.092 0.000 1.139 259 I CA 1.024 62.264 61.300 -0.100 0.000 1.438 259 I CB 0.267 38.225 38.000 -0.070 0.000 1.085 259 I HN 0.662 nan 8.210 nan 0.000 0.427 260 E N 0.072 120.208 120.200 -0.107 0.000 2.381 260 E HA 0.534 4.882 4.350 -0.003 0.000 0.286 260 E C -1.329 175.221 176.600 -0.085 0.000 0.960 260 E CA -0.610 55.742 56.400 -0.080 0.000 0.793 260 E CB 1.549 31.213 29.700 -0.059 0.000 1.225 260 E HN 0.061 nan 8.360 nan 0.000 0.420 261 A N 1.926 124.709 122.820 -0.061 0.000 2.249 261 A HA 0.951 5.269 4.320 -0.003 0.000 0.281 261 A C 0.493 178.041 177.584 -0.061 0.000 1.127 261 A CA 0.462 52.471 52.037 -0.047 0.000 0.833 261 A CB 0.708 19.702 19.000 -0.011 0.000 1.140 261 A HN 0.976 nan 8.150 nan 0.000 0.502 262 G N -2.208 106.545 108.800 -0.079 0.000 2.347 262 G HA2 0.453 4.411 3.960 -0.003 0.000 0.321 262 G HA3 0.453 4.411 3.960 -0.003 0.000 0.321 262 G C 0.167 174.923 174.900 -0.240 0.000 1.412 262 G CA 0.562 45.587 45.100 -0.125 0.000 0.990 262 G HN 1.572 nan 8.290 nan 0.000 0.637 263 T N -0.763 113.578 114.554 -0.354 0.000 2.571 263 T HA 0.104 4.452 4.350 -0.003 0.000 0.225 263 T C -1.709 172.427 174.700 -0.940 0.000 1.319 263 T CA 1.186 62.790 62.100 -0.825 0.000 1.602 263 T CB -1.251 67.261 68.868 -0.592 0.000 0.979 263 T HN 0.460 nan 8.240 nan 0.000 0.379 264 P HA 0.300 nan 4.420 nan 0.000 0.258 264 P C 0.278 177.501 177.300 -0.129 0.000 1.214 264 P CA 0.163 63.181 63.100 -0.136 0.000 0.872 264 P CB 0.047 31.754 31.700 0.011 0.000 0.890 265 G N 3.688 112.429 108.800 -0.098 0.000 2.543 265 G HA2 0.477 4.435 3.960 -0.003 0.000 0.267 265 G HA3 0.477 4.435 3.960 -0.003 0.000 0.267 265 G C -0.642 174.236 174.900 -0.036 0.000 1.406 265 G CA -0.735 44.321 45.100 -0.072 0.000 1.048 265 G HN 0.314 nan 8.290 nan 0.000 0.548 266 R N -0.422 120.047 120.500 -0.051 0.000 2.451 266 R HA 0.411 4.749 4.340 -0.003 0.000 0.307 266 R C -1.107 175.158 176.300 -0.059 0.000 0.965 266 R CA -0.647 55.430 56.100 -0.039 0.000 0.865 266 R CB 1.625 31.897 30.300 -0.048 0.000 1.174 266 R HN 0.115 nan 8.270 nan 0.000 0.455 267 L N 2.357 123.575 121.223 -0.010 0.000 2.334 267 L HA 0.529 4.867 4.340 -0.003 0.000 0.273 267 L C -0.131 176.758 176.870 0.032 0.000 1.013 267 L CA -0.950 53.877 54.840 -0.021 0.000 0.816 267 L CB 1.305 43.381 42.059 0.027 0.000 1.278 267 L HN 0.449 nan 8.230 nan 0.000 0.431 268 K N 1.505 121.909 120.400 0.008 0.000 2.367 268 K HA 0.573 4.891 4.320 -0.003 0.000 0.263 268 K C -1.367 175.279 176.600 0.076 0.000 1.000 268 K CA -0.308 56.000 56.287 0.035 0.000 0.891 268 K CB 1.075 33.573 32.500 -0.003 0.000 1.117 268 K HN 0.359 nan 8.250 nan 0.000 0.443 269 V N 4.033 124.032 119.914 0.141 0.000 2.427 269 V HA 0.507 4.625 4.120 -0.003 0.000 0.286 269 V C -0.107 176.063 176.094 0.127 0.000 1.034 269 V CA -0.605 61.781 62.300 0.143 0.000 0.893 269 V CB 1.468 33.407 31.823 0.193 0.000 0.982 269 V HN 0.971 nan 8.190 nan 0.000 0.452 270 T N 1.710 116.326 114.554 0.103 0.000 2.863 270 T HA 0.913 5.261 4.350 -0.003 0.000 0.285 270 T C -0.496 174.274 174.700 0.116 0.000 1.009 270 T CA -0.424 61.739 62.100 0.105 0.000 0.989 270 T CB 2.062 70.976 68.868 0.076 0.000 1.004 270 T HN 1.123 nan 8.240 nan 0.000 0.455 271 A N 1.946 124.862 122.820 0.160 0.000 2.527 271 A HA 0.909 5.227 4.320 -0.003 0.000 0.293 271 A C -0.780 176.857 177.584 0.089 0.000 1.117 271 A CA -1.107 51.030 52.037 0.166 0.000 0.723 271 A CB 1.905 21.084 19.000 0.299 0.000 1.313 271 A HN 1.168 nan 8.150 nan 0.000 0.411 272 K N -0.099 120.264 120.400 -0.062 0.000 2.443 272 K HA 0.748 5.066 4.320 -0.003 0.000 0.251 272 K C -0.062 176.265 176.600 -0.455 0.000 0.972 272 K CA 0.018 56.160 56.287 -0.240 0.000 0.833 272 K CB 1.971 34.397 32.500 -0.123 0.000 1.317 272 K HN 0.884 nan 8.250 nan 0.000 0.441 273 S N -0.107 115.235 115.700 -0.598 0.000 3.124 273 S HA 0.200 4.668 4.470 -0.003 0.000 0.234 273 S C 0.751 175.205 174.600 -0.244 0.000 1.045 273 S CA 0.075 57.959 58.200 -0.527 0.000 1.200 273 S CB 0.372 63.139 63.200 -0.721 0.000 1.186 273 S HN 0.754 nan 8.310 nan 0.000 0.617 274 T N -2.093 112.358 114.554 -0.173 0.000 3.186 274 T HA 0.311 4.659 4.350 -0.003 0.000 0.257 274 T C 0.480 175.129 174.700 -0.085 0.000 1.029 274 T CA 0.005 62.049 62.100 -0.095 0.000 0.916 274 T CB -1.096 67.740 68.868 -0.054 0.000 1.041 274 T HN 0.630 nan 8.240 nan 0.000 0.562 275 N N 0.023 118.649 118.700 -0.124 0.000 2.184 275 N HA 0.076 4.814 4.740 -0.003 0.000 0.206 275 N C 0.666 176.125 175.510 -0.084 0.000 1.151 275 N CA 0.352 53.348 53.050 -0.090 0.000 0.878 275 N CB 0.265 38.695 38.487 -0.095 0.000 1.014 275 N HN 0.215 nan 8.380 nan 0.000 0.512 276 S N -0.126 115.513 115.700 -0.102 0.000 3.011 276 S HA -0.152 4.316 4.470 -0.003 0.000 0.278 276 S C -0.262 174.294 174.600 -0.073 0.000 1.300 276 S CA 1.011 59.164 58.200 -0.078 0.000 1.248 276 S CB -0.915 62.258 63.200 -0.046 0.000 1.517 276 S HN 0.522 nan 8.310 nan 0.000 0.685 277 E N 1.729 121.872 120.200 -0.095 0.000 2.392 277 E HA 0.371 4.719 4.350 -0.003 0.000 0.259 277 E C 0.257 176.815 176.600 -0.071 0.000 1.108 277 E CA 0.051 56.417 56.400 -0.057 0.000 0.916 277 E CB 0.614 30.295 29.700 -0.032 0.000 0.989 277 E HN 0.597 nan 8.360 nan 0.000 0.432 278 E N 0.578 120.786 120.200 0.013 0.000 2.248 278 E HA 0.359 4.707 4.350 -0.003 0.000 0.267 278 E C -1.337 175.349 176.600 0.144 0.000 0.877 278 E CA -0.601 55.830 56.400 0.052 0.000 0.759 278 E CB 1.325 31.045 29.700 0.033 0.000 1.182 278 E HN 0.467 nan 8.360 nan 0.000 0.418 279 T N 1.860 116.552 114.554 0.230 0.000 2.812 279 T HA 0.415 4.763 4.350 -0.003 0.000 0.282 279 T C 0.702 175.483 174.700 0.134 0.000 0.990 279 T CA -0.924 61.291 62.100 0.192 0.000 0.960 279 T CB 0.543 69.541 68.868 0.216 0.000 0.948 279 T HN 0.494 nan 8.240 nan 0.000 0.438 280 I N -0.049 120.569 120.570 0.080 0.000 2.213 280 I HA 0.325 4.493 4.170 -0.003 0.000 0.295 280 I C -0.019 176.123 176.117 0.041 0.000 1.172 280 I CA -0.667 60.669 61.300 0.059 0.000 1.443 280 I CB -0.130 37.890 38.000 0.034 0.000 1.491 280 I HN 0.456 nan 8.210 nan 0.000 0.652 281 E N 5.200 125.447 120.200 0.079 0.000 2.868 281 E HA -0.089 4.259 4.350 -0.003 0.000 0.246 281 E C -0.035 176.537 176.600 -0.046 0.000 0.962 281 E CA 0.530 56.970 56.400 0.067 0.000 0.955 281 E CB 0.141 29.997 29.700 0.259 0.000 0.903 281 E HN 0.585 nan 8.360 nan 0.000 0.524 282 D N 3.711 124.011 120.400 -0.166 0.000 2.730 282 D HA -0.152 4.486 4.640 -0.003 0.000 0.225 282 D C 0.621 176.686 176.300 -0.392 0.000 1.107 282 D CA 0.472 54.324 54.000 -0.247 0.000 0.837 282 D CB 0.244 40.860 40.800 -0.308 0.000 1.171 282 D HN 0.444 nan 8.370 nan 0.000 0.498 283 E N 0.567 120.638 120.200 -0.215 0.000 2.739 283 E HA -0.050 4.298 4.350 -0.003 0.000 0.278 283 E C -0.733 175.675 176.600 -0.320 0.000 0.978 283 E CA 0.373 56.686 56.400 -0.145 0.000 0.978 283 E CB 0.069 29.715 29.700 -0.089 0.000 0.982 283 E HN 0.322 nan 8.360 nan 0.000 0.469 284 F N 0.382 120.310 119.950 -0.036 0.000 2.654 284 F HA 0.303 4.828 4.527 -0.004 0.000 0.334 284 F C 1.303 177.084 175.800 -0.032 0.000 1.078 284 F CA -1.078 56.900 58.000 -0.035 0.000 0.986 284 F CB 1.065 40.041 39.000 -0.039 0.000 1.362 284 F HN 0.308 nan 8.300 nan 0.000 0.498 285 N N -0.651 118.158 118.700 0.182 0.000 2.336 285 N HA 0.052 4.790 4.740 -0.003 0.000 0.177 285 N C -0.143 175.426 175.510 0.099 0.000 1.018 285 N CA 0.926 54.034 53.050 0.097 0.000 0.878 285 N CB 0.211 38.739 38.487 0.069 0.000 0.997 285 N HN 0.446 nan 8.380 nan 0.000 0.433 286 T N 0.741 115.344 114.554 0.082 0.000 2.893 286 T HA 0.448 4.796 4.350 -0.003 0.000 0.293 286 T C -0.681 173.985 174.700 -0.057 0.000 1.027 286 T CA -0.465 61.648 62.100 0.022 0.000 0.988 286 T CB 3.072 71.916 68.868 -0.039 0.000 1.043 286 T HN -0.337 nan 8.240 nan 0.000 0.461 287 V N 3.942 123.815 119.914 -0.069 0.000 2.350 287 V HA 0.388 4.506 4.120 -0.003 0.000 0.285 287 V C -0.168 175.834 176.094 -0.153 0.000 1.014 287 V CA -0.792 61.408 62.300 -0.166 0.000 0.831 287 V CB 1.442 33.185 31.823 -0.133 0.000 1.000 287 V HN 0.727 nan 8.190 nan 0.000 0.433 288 L N 5.484 126.583 121.223 -0.206 0.000 2.315 288 L HA 0.294 4.632 4.340 -0.003 0.000 0.283 288 L C 0.558 177.299 176.870 -0.215 0.000 1.089 288 L CA -0.204 54.515 54.840 -0.202 0.000 0.833 288 L CB 1.203 43.131 42.059 -0.218 0.000 1.170 288 L HN 0.615 nan 8.230 nan 0.000 0.442 289 L N 4.828 125.916 121.223 -0.225 0.000 2.628 289 L HA 0.282 4.620 4.340 -0.003 0.000 0.229 289 L C 1.165 177.874 176.870 -0.268 0.000 1.137 289 L CA 0.230 54.918 54.840 -0.254 0.000 0.909 289 L CB -0.084 41.768 42.059 -0.345 0.000 1.137 289 L HN 0.673 nan 8.230 nan 0.000 0.470 290 A N -0.768 121.905 122.820 -0.245 0.000 2.553 290 A HA 0.252 4.570 4.320 -0.003 0.000 0.258 290 A C 0.938 178.403 177.584 -0.198 0.000 1.069 290 A CA 0.744 52.647 52.037 -0.223 0.000 0.767 290 A CB 0.195 19.071 19.000 -0.207 0.000 0.997 290 A HN 0.136 nan 8.150 nan 0.000 0.512 291 V N 1.976 121.783 119.914 -0.178 0.000 3.523 291 V HA 0.470 4.588 4.120 -0.003 0.000 0.273 291 V C 0.732 176.762 176.094 -0.106 0.000 1.675 291 V CA 0.905 63.122 62.300 -0.138 0.000 1.079 291 V CB 0.202 31.953 31.823 -0.119 0.000 0.901 291 V HN 1.613 nan 8.190 nan 0.000 0.406 292 G N 0.496 109.235 108.800 -0.102 0.000 2.340 292 G HA2 0.530 4.488 3.960 -0.003 0.000 0.299 292 G HA3 0.530 4.488 3.960 -0.003 0.000 0.299 292 G C -1.850 173.024 174.900 -0.044 0.000 1.291 292 G CA -0.809 44.251 45.100 -0.067 0.000 0.841 292 G HN 0.056 nan 8.290 nan 0.000 0.500 293 R N 0.053 120.550 120.500 -0.005 0.000 2.698 293 R HA 0.526 4.864 4.340 -0.003 0.000 0.275 293 R C -1.968 174.357 176.300 0.042 0.000 1.001 293 R CA -0.954 55.160 56.100 0.023 0.000 0.896 293 R CB 2.615 32.936 30.300 0.036 0.000 1.218 293 R HN 0.489 nan 8.270 nan 0.000 0.462 294 D N 1.083 121.516 120.400 0.055 0.000 2.391 294 D HA 0.179 4.817 4.640 -0.003 0.000 0.245 294 D C -0.456 175.883 176.300 0.065 0.000 1.069 294 D CA -0.383 53.651 54.000 0.057 0.000 0.831 294 D CB 2.106 42.941 40.800 0.058 0.000 1.204 294 D HN 0.265 nan 8.370 nan 0.000 0.503 295 S N 0.923 116.658 115.700 0.058 0.000 2.563 295 S HA -0.036 4.432 4.470 -0.003 0.000 0.294 295 S C 0.501 175.141 174.600 0.066 0.000 1.279 295 S CA -0.181 58.055 58.200 0.060 0.000 1.069 295 S CB 0.058 63.288 63.200 0.049 0.000 0.828 295 S HN 0.475 nan 8.310 nan 0.000 0.497 296 C N 4.454 123.796 119.300 0.071 0.000 2.896 296 C HA 0.246 4.704 4.460 -0.003 0.000 0.499 296 C C 1.821 176.855 174.990 0.075 0.000 1.022 296 C CA -0.447 58.620 59.018 0.082 0.000 1.127 296 C CB -2.281 25.506 27.740 0.079 0.000 1.452 296 C HN 1.009 nan 8.230 nan 0.000 0.580 297 T N -2.695 111.903 114.554 0.073 0.000 3.087 297 T HA 0.114 4.462 4.350 -0.003 0.000 0.283 297 T C 1.597 176.340 174.700 0.072 0.000 0.956 297 T CA -0.284 61.857 62.100 0.069 0.000 0.894 297 T CB 0.019 68.919 68.868 0.052 0.000 1.160 297 T HN 0.439 nan 8.240 nan 0.000 0.532 298 R N 2.285 122.831 120.500 0.076 0.000 2.080 298 R HA 0.073 4.411 4.340 -0.003 0.000 0.222 298 R C 1.897 178.243 176.300 0.077 0.000 1.107 298 R CA 1.734 57.873 56.100 0.066 0.000 0.980 298 R CB -0.877 29.457 30.300 0.056 0.000 0.879 298 R HN 0.603 nan 8.270 nan 0.000 0.439 299 T N -1.130 113.491 114.554 0.111 0.000 3.258 299 T HA 0.271 4.619 4.350 -0.003 0.000 0.263 299 T C 1.174 175.985 174.700 0.185 0.000 0.983 299 T CA -0.440 61.727 62.100 0.112 0.000 0.907 299 T CB -0.650 68.264 68.868 0.075 0.000 1.096 299 T HN 0.313 nan 8.240 nan 0.000 0.556 300 I N -2.554 118.126 120.570 0.183 0.000 3.816 300 I HA 0.639 4.807 4.170 -0.003 0.000 0.334 300 I C 1.060 177.283 176.117 0.178 0.000 1.551 300 I CA -0.699 60.721 61.300 0.201 0.000 1.153 300 I CB -0.501 37.572 38.000 0.122 0.000 1.197 300 I HN 0.254 nan 8.210 nan 0.000 0.439 301 G N 1.999 110.888 108.800 0.149 0.000 2.246 301 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.273 301 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.273 301 G C 0.559 175.558 174.900 0.164 0.000 1.055 301 G CA 0.549 45.738 45.100 0.148 0.000 0.851 301 G HN 0.510 nan 8.290 nan 0.000 0.500 302 L N -0.570 120.723 121.223 0.117 0.000 2.046 302 L HA -0.112 4.225 4.340 -0.003 0.000 0.208 302 L C 2.937 179.773 176.870 -0.057 0.000 1.077 302 L CA 2.198 57.052 54.840 0.023 0.000 0.747 302 L CB -0.415 41.652 42.059 0.014 0.000 0.896 302 L HN 0.540 nan 8.230 nan 0.000 0.432 303 E N -0.308 119.879 120.200 -0.020 0.000 2.147 303 E HA -0.261 4.087 4.350 -0.003 0.000 0.199 303 E C 1.816 178.385 176.600 -0.051 0.000 1.005 303 E CA 1.898 58.277 56.400 -0.035 0.000 0.810 303 E CB -1.408 28.284 29.700 -0.013 0.000 0.736 303 E HN 0.532 nan 8.360 nan 0.000 0.460 304 T N -1.998 112.536 114.554 -0.035 0.000 3.098 304 T HA 0.022 4.370 4.350 -0.003 0.000 0.266 304 T C 1.387 176.029 174.700 -0.096 0.000 1.145 304 T CA 0.937 63.018 62.100 -0.031 0.000 1.092 304 T CB -0.172 68.710 68.868 0.024 0.000 0.908 304 T HN 0.111 nan 8.240 nan 0.000 0.526 305 V N -0.783 119.005 119.914 -0.209 0.000 3.548 305 V HA 0.544 4.662 4.120 -0.003 0.000 0.279 305 V C 1.743 177.683 176.094 -0.257 0.000 1.446 305 V CA -0.097 62.011 62.300 -0.320 0.000 1.023 305 V CB -0.039 31.326 31.823 -0.764 0.000 0.820 305 V HN 0.631 nan 8.190 nan 0.000 0.438 306 G N 1.483 110.165 108.800 -0.196 0.000 2.165 306 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.226 306 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.226 306 G C -0.007 174.790 174.900 -0.171 0.000 1.035 306 G CA 0.080 45.093 45.100 -0.144 0.000 0.744 306 G HN 0.451 nan 8.290 nan 0.000 0.501 307 V N 1.522 121.310 119.914 -0.210 0.000 2.432 307 V HA 0.347 4.465 4.120 -0.003 0.000 0.271 307 V C 0.823 176.850 176.094 -0.111 0.000 1.046 307 V CA -0.543 61.643 62.300 -0.190 0.000 0.945 307 V CB 1.313 32.997 31.823 -0.231 0.000 0.992 307 V HN 0.303 nan 8.190 nan 0.000 0.471 308 K N 6.011 126.357 120.400 -0.091 0.000 2.185 308 K HA 0.682 5.000 4.320 -0.003 0.000 0.271 308 K C -0.399 176.174 176.600 -0.045 0.000 1.013 308 K CA -0.262 55.989 56.287 -0.059 0.000 0.943 308 K CB 1.931 34.400 32.500 -0.052 0.000 0.998 308 K HN 0.779 nan 8.250 nan 0.000 0.468 309 I N -1.628 118.924 120.570 -0.029 0.000 3.006 309 I HA 0.309 4.477 4.170 -0.003 0.000 0.306 309 I C -0.689 175.421 176.117 -0.011 0.000 1.250 309 I CA -1.172 60.118 61.300 -0.017 0.000 0.996 309 I CB 1.995 39.991 38.000 -0.007 0.000 1.261 309 I HN 0.273 nan 8.210 nan 0.000 0.442 310 N N 3.492 122.188 118.700 -0.007 0.000 2.416 310 N HA 0.026 4.764 4.740 -0.003 0.000 0.271 310 N C 0.748 176.259 175.510 0.002 0.000 1.245 310 N CA 0.331 53.379 53.050 -0.003 0.000 0.940 310 N CB 0.501 38.987 38.487 -0.001 0.000 1.175 310 N HN 0.611 nan 8.380 nan 0.000 0.483 311 E N 2.528 122.729 120.200 0.001 0.000 2.265 311 E HA -0.161 4.187 4.350 -0.003 0.000 0.196 311 E C 0.904 177.509 176.600 0.008 0.000 0.996 311 E CA 0.746 57.149 56.400 0.004 0.000 0.832 311 E CB 0.256 29.957 29.700 0.002 0.000 0.756 311 E HN 0.537 nan 8.360 nan 0.000 0.491 312 K N 0.681 121.085 120.400 0.007 0.000 2.020 312 K HA -0.013 4.305 4.320 -0.003 0.000 0.206 312 K C 1.087 177.695 176.600 0.014 0.000 1.038 312 K CA 1.067 57.359 56.287 0.009 0.000 0.947 312 K CB -0.453 32.051 32.500 0.007 0.000 0.744 312 K HN 0.241 nan 8.250 nan 0.000 0.442 313 T N -1.098 113.464 114.554 0.014 0.000 2.891 313 T HA 0.339 4.687 4.350 -0.003 0.000 0.315 313 T C 1.061 175.773 174.700 0.020 0.000 1.054 313 T CA -0.263 61.848 62.100 0.018 0.000 0.958 313 T CB 0.924 69.802 68.868 0.017 0.000 1.008 313 T HN 0.284 nan 8.240 nan 0.000 0.521 314 G N 3.725 112.539 108.800 0.025 0.000 2.873 314 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.214 314 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.214 314 G C 0.723 175.637 174.900 0.024 0.000 1.129 314 G CA 0.102 45.218 45.100 0.026 0.000 0.725 314 G HN 0.686 nan 8.290 nan 0.000 0.591 315 K N 0.075 120.486 120.400 0.020 0.000 2.380 315 K HA 0.175 4.492 4.320 -0.003 0.000 0.267 315 K C 0.363 176.967 176.600 0.007 0.000 0.990 315 K CA -0.042 56.254 56.287 0.016 0.000 0.946 315 K CB 1.115 33.622 32.500 0.012 0.000 0.937 315 K HN 0.105 nan 8.250 nan 0.000 0.491 316 I N 4.139 124.712 120.570 0.005 0.000 2.312 316 I HA 0.160 4.327 4.170 -0.003 0.000 0.290 316 I C -2.116 173.992 176.117 -0.016 0.000 1.008 316 I CA -2.442 58.855 61.300 -0.005 0.000 1.226 316 I CB 1.311 39.312 38.000 0.002 0.000 1.371 316 I HN 0.161 nan 8.210 nan 0.000 0.468 317 P HA 0.153 nan 4.420 nan 0.000 0.269 317 P C -0.599 176.683 177.300 -0.029 0.000 1.209 317 P CA 0.027 63.109 63.100 -0.030 0.000 0.776 317 P CB 1.201 32.883 31.700 -0.029 0.000 0.876 318 V N 1.205 121.101 119.914 -0.030 0.000 3.258 318 V HA 0.480 4.598 4.120 -0.003 0.000 0.299 318 V C -0.186 175.903 176.094 -0.008 0.000 1.376 318 V CA -0.426 61.867 62.300 -0.013 0.000 1.063 318 V CB 2.216 34.045 31.823 0.009 0.000 1.103 318 V HN 0.730 nan 8.190 nan 0.000 0.451 319 T N -0.213 114.352 114.554 0.020 0.000 2.732 319 T HA 0.199 4.547 4.350 -0.003 0.000 0.287 319 T C 0.749 175.471 174.700 0.037 0.000 0.993 319 T CA 0.476 62.592 62.100 0.027 0.000 0.966 319 T CB 0.402 69.300 68.868 0.049 0.000 1.047 319 T HN 0.916 nan 8.240 nan 0.000 0.527 320 D N -1.385 119.040 120.400 0.042 0.000 2.338 320 D HA -0.036 4.602 4.640 -0.003 0.000 0.239 320 D C 0.945 177.296 176.300 0.085 0.000 1.095 320 D CA 0.381 54.419 54.000 0.062 0.000 0.888 320 D CB -0.143 40.689 40.800 0.053 0.000 0.899 320 D HN 0.817 nan 8.370 nan 0.000 0.525 321 E N -0.428 119.822 120.200 0.083 0.000 2.601 321 E HA 0.051 4.399 4.350 -0.003 0.000 0.219 321 E C -0.424 176.232 176.600 0.093 0.000 0.964 321 E CA -0.079 56.364 56.400 0.070 0.000 1.050 321 E CB 0.474 30.211 29.700 0.062 0.000 1.068 321 E HN -0.008 nan 8.360 nan 0.000 0.496 322 E N 0.146 120.429 120.200 0.138 0.000 3.898 322 E HA -0.202 4.146 4.350 -0.003 0.000 0.328 322 E C -0.301 176.526 176.600 0.378 0.000 0.770 322 E CA 0.524 57.033 56.400 0.182 0.000 1.267 322 E CB -1.134 28.642 29.700 0.127 0.000 1.646 322 E HN 0.222 nan 8.360 nan 0.000 0.420 323 Q N 1.095 121.109 119.800 0.356 0.000 2.286 323 Q HA 0.336 4.674 4.340 -0.003 0.000 0.257 323 Q C 0.577 176.554 176.000 -0.040 0.000 0.941 323 Q CA 0.363 56.265 55.803 0.164 0.000 0.912 323 Q CB 0.780 29.611 28.738 0.155 0.000 1.192 323 Q HN 0.306 nan 8.270 nan 0.000 0.410 324 T N 0.185 114.629 114.554 -0.184 0.000 2.801 324 T HA 0.048 4.396 4.350 -0.003 0.000 0.324 324 T C 0.920 175.529 174.700 -0.151 0.000 1.088 324 T CA 0.222 62.234 62.100 -0.147 0.000 0.975 324 T CB 0.152 68.910 68.868 -0.184 0.000 1.316 324 T HN 0.804 nan 8.240 nan 0.000 0.533 325 N N -0.925 117.696 118.700 -0.132 0.000 2.459 325 N HA 0.038 4.776 4.740 -0.003 0.000 0.181 325 N C -0.039 175.390 175.510 -0.135 0.000 1.046 325 N CA 0.034 53.020 53.050 -0.107 0.000 0.904 325 N CB -0.199 38.235 38.487 -0.089 0.000 0.964 325 N HN 0.320 nan 8.380 nan 0.000 0.444 326 V N 1.773 121.558 119.914 -0.215 0.000 2.348 326 V HA 0.202 4.320 4.120 -0.003 0.000 0.270 326 V C -1.369 174.535 176.094 -0.316 0.000 1.037 326 V CA -1.581 60.561 62.300 -0.263 0.000 0.872 326 V CB 1.355 32.927 31.823 -0.418 0.000 1.002 326 V HN -0.031 nan 8.190 nan 0.000 0.464 327 P HA -0.202 nan 4.420 nan 0.000 0.218 327 P C 0.959 178.165 177.300 -0.157 0.000 1.152 327 P CA 1.764 64.807 63.100 -0.095 0.000 0.857 327 P CB -0.057 31.690 31.700 0.078 0.000 0.787 328 Y N -2.783 117.389 120.300 -0.213 0.000 2.468 328 Y HA 0.478 5.026 4.550 -0.003 0.000 0.268 328 Y C 0.401 176.188 175.900 -0.189 0.000 1.177 328 Y CA -1.167 56.842 58.100 -0.152 0.000 1.265 328 Y CB -0.773 37.657 38.460 -0.049 0.000 1.103 328 Y HN -0.181 nan 8.280 nan 0.000 0.522 329 I N 1.804 121.959 120.570 -0.693 0.000 2.382 329 I HA 0.305 4.472 4.170 -0.003 0.000 0.286 329 I C -1.242 174.572 176.117 -0.504 0.000 1.002 329 I CA -0.834 60.164 61.300 -0.503 0.000 1.135 329 I CB 0.905 38.537 38.000 -0.613 0.000 1.288 329 I HN -0.031 nan 8.210 nan 0.000 0.448 330 Y N 4.361 124.666 120.300 0.009 0.000 2.567 330 Y HA 0.828 5.375 4.550 -0.003 0.000 0.333 330 Y C 0.349 176.268 175.900 0.032 0.000 1.106 330 Y CA -0.771 57.335 58.100 0.010 0.000 1.157 330 Y CB 1.853 40.321 38.460 0.014 0.000 1.277 330 Y HN 0.551 nan 8.280 nan 0.000 0.490 331 A N 1.124 124.066 122.820 0.203 0.000 2.527 331 A HA 0.898 5.216 4.320 -0.003 0.000 0.293 331 A C -1.826 175.826 177.584 0.114 0.000 1.117 331 A CA -0.636 51.477 52.037 0.127 0.000 0.723 331 A CB 1.553 20.600 19.000 0.078 0.000 1.313 331 A HN 0.579 nan 8.150 nan 0.000 0.411 332 I N -0.871 119.752 120.570 0.088 0.000 3.004 332 I HA 0.674 4.842 4.170 -0.003 0.000 0.305 332 I C 0.603 176.765 176.117 0.075 0.000 1.312 332 I CA 1.150 62.501 61.300 0.084 0.000 0.992 332 I CB 2.227 40.267 38.000 0.066 0.000 1.282 332 I HN 1.957 nan 8.210 nan 0.000 0.449 333 G N 3.529 112.383 108.800 0.091 0.000 2.553 333 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.242 333 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.242 333 G C 0.327 175.275 174.900 0.080 0.000 1.277 333 G CA 0.388 45.536 45.100 0.081 0.000 0.910 333 G HN 0.611 nan 8.290 nan 0.000 0.576 334 D N -0.215 120.229 120.400 0.072 0.000 2.133 334 D HA -0.126 4.512 4.640 -0.003 0.000 0.192 334 D C 2.632 178.968 176.300 0.060 0.000 1.001 334 D CA 1.558 55.602 54.000 0.073 0.000 0.844 334 D CB -0.147 40.699 40.800 0.076 0.000 0.944 334 D HN 0.353 nan 8.370 nan 0.000 0.447 335 I N 0.383 120.986 120.570 0.055 0.000 2.381 335 I HA -0.201 3.967 4.170 -0.003 0.000 0.255 335 I C 0.751 176.887 176.117 0.032 0.000 1.140 335 I CA 0.347 61.674 61.300 0.045 0.000 1.404 335 I CB -1.102 36.926 38.000 0.047 0.000 1.075 335 I HN 0.052 nan 8.210 nan 0.000 0.433 336 L N 1.452 122.692 121.223 0.028 0.000 2.513 336 L HA -0.044 4.294 4.340 -0.003 0.000 0.272 336 L C 1.046 177.902 176.870 -0.024 0.000 1.187 336 L CA 0.608 55.446 54.840 -0.004 0.000 0.895 336 L CB -0.357 41.689 42.059 -0.022 0.000 1.147 336 L HN 0.216 nan 8.230 nan 0.000 0.483 337 E N 2.886 123.066 120.200 -0.033 0.000 2.316 337 E HA 0.343 4.691 4.350 -0.003 0.000 0.275 337 E C 1.033 177.594 176.600 -0.065 0.000 1.029 337 E CA 0.607 56.988 56.400 -0.033 0.000 0.871 337 E CB 0.377 30.061 29.700 -0.026 0.000 1.022 337 E HN 0.808 nan 8.360 nan 0.000 0.418 338 G N 4.142 112.912 108.800 -0.049 0.000 2.225 338 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.254 338 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.254 338 G C 0.362 175.199 174.900 -0.104 0.000 0.988 338 G CA 0.502 45.562 45.100 -0.067 0.000 0.625 338 G HN 0.509 nan 8.290 nan 0.000 0.527 339 K N -0.350 119.969 120.400 -0.135 0.000 2.842 339 K HA 0.749 5.067 4.320 -0.003 0.000 0.310 339 K C 0.671 177.282 176.600 0.019 0.000 0.992 339 K CA -0.472 55.721 56.287 -0.156 0.000 1.207 339 K CB -0.035 32.272 32.500 -0.322 0.000 1.478 339 K HN 0.162 nan 8.250 nan 0.000 0.601 340 L N 1.387 122.678 121.223 0.113 0.000 2.330 340 L HA 0.328 4.666 4.340 -0.003 0.000 0.271 340 L C 0.009 176.943 176.870 0.106 0.000 1.013 340 L CA -0.249 54.658 54.840 0.112 0.000 0.816 340 L CB 1.117 43.248 42.059 0.120 0.000 1.287 340 L HN 0.552 nan 8.230 nan 0.000 0.435 341 E N 3.634 123.890 120.200 0.094 0.000 2.136 341 E HA 0.509 4.857 4.350 -0.003 0.000 0.246 341 E C -1.003 175.643 176.600 0.076 0.000 1.017 341 E CA -0.099 56.361 56.400 0.099 0.000 0.883 341 E CB 0.615 30.394 29.700 0.132 0.000 1.199 341 E HN 0.345 nan 8.360 nan 0.000 0.447 342 L N 0.796 122.057 121.223 0.062 0.000 2.422 342 L HA 0.294 4.632 4.340 -0.003 0.000 0.264 342 L C 1.196 178.087 176.870 0.034 0.000 0.984 342 L CA -0.660 54.201 54.840 0.034 0.000 0.819 342 L CB 2.105 44.168 42.059 0.008 0.000 1.330 342 L HN 0.230 nan 8.230 nan 0.000 0.410 343 T N 0.999 115.570 114.554 0.029 0.000 2.622 343 T HA -0.096 4.252 4.350 -0.003 0.000 0.266 343 T C -1.105 173.599 174.700 0.008 0.000 1.047 343 T CA 1.764 63.875 62.100 0.020 0.000 1.159 343 T CB -0.713 68.166 68.868 0.018 0.000 0.863 343 T HN 0.486 nan 8.240 nan 0.000 0.422 344 P HA -0.024 nan 4.420 nan 0.000 0.216 344 P C 1.694 178.976 177.300 -0.031 0.000 1.150 344 P CA 0.546 63.637 63.100 -0.015 0.000 0.837 344 P CB -0.256 31.432 31.700 -0.020 0.000 0.786 345 V N 0.470 120.368 119.914 -0.026 0.000 2.233 345 V HA -0.310 3.808 4.120 -0.003 0.000 0.247 345 V C 2.519 178.600 176.094 -0.022 0.000 1.050 345 V CA 2.484 64.758 62.300 -0.043 0.000 1.010 345 V CB -1.760 30.076 31.823 0.022 0.000 0.637 345 V HN 0.113 nan 8.190 nan 0.000 0.444 346 A N 0.552 123.385 122.820 0.020 0.000 1.892 346 A HA -0.261 4.057 4.320 -0.003 0.000 0.218 346 A C 2.233 179.818 177.584 0.002 0.000 1.188 346 A CA 2.439 54.493 52.037 0.029 0.000 0.631 346 A CB -0.742 18.276 19.000 0.031 0.000 0.822 346 A HN 0.699 nan 8.150 nan 0.000 0.447 347 I N -2.307 118.259 120.570 -0.008 0.000 2.226 347 I HA -0.288 3.880 4.170 -0.003 0.000 0.245 347 I C 2.252 178.353 176.117 -0.027 0.000 1.100 347 I CA 2.283 63.576 61.300 -0.011 0.000 1.374 347 I CB -0.665 37.334 38.000 -0.002 0.000 1.057 347 I HN 0.405 nan 8.210 nan 0.000 0.413 348 Q N 1.211 120.982 119.800 -0.049 0.000 2.050 348 Q HA -0.172 4.166 4.340 -0.003 0.000 0.202 348 Q C 2.519 178.472 176.000 -0.079 0.000 0.980 348 Q CA 2.032 57.791 55.803 -0.073 0.000 0.840 348 Q CB -0.235 28.439 28.738 -0.107 0.000 0.898 348 Q HN 0.747 nan 8.270 nan 0.000 0.424 349 A N 0.943 123.713 122.820 -0.082 0.000 1.859 349 A HA -0.239 4.079 4.320 -0.003 0.000 0.218 349 A C 2.264 179.826 177.584 -0.038 0.000 1.209 349 A CA 2.186 54.193 52.037 -0.050 0.000 0.639 349 A CB -1.608 17.412 19.000 0.033 0.000 0.835 349 A HN 0.544 nan 8.150 nan 0.000 0.450 350 G N -0.978 107.809 108.800 -0.021 0.000 2.491 350 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.218 350 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.218 350 G C 1.738 176.617 174.900 -0.036 0.000 1.180 350 G CA 1.333 46.418 45.100 -0.025 0.000 0.774 350 G HN 0.605 nan 8.290 nan 0.000 0.562 351 R N -0.089 120.395 120.500 -0.026 0.000 2.103 351 R HA -0.039 4.299 4.340 -0.003 0.000 0.234 351 R C 2.715 178.995 176.300 -0.033 0.000 1.132 351 R CA 1.686 57.777 56.100 -0.015 0.000 0.925 351 R CB -0.523 29.769 30.300 -0.014 0.000 0.842 351 R HN 0.404 nan 8.270 nan 0.000 0.430 352 L N 0.898 122.088 121.223 -0.055 0.000 2.079 352 L HA -0.217 4.121 4.340 -0.003 0.000 0.210 352 L C 2.551 179.351 176.870 -0.116 0.000 1.081 352 L CA 0.584 55.381 54.840 -0.072 0.000 0.752 352 L CB -0.534 41.479 42.059 -0.078 0.000 0.896 352 L HN 0.318 nan 8.230 nan 0.000 0.433 353 L N 0.519 121.659 121.223 -0.138 0.000 1.956 353 L HA -0.218 4.120 4.340 -0.003 0.000 0.216 353 L C 2.693 179.378 176.870 -0.309 0.000 1.073 353 L CA 2.267 56.966 54.840 -0.235 0.000 0.762 353 L CB -0.949 40.968 42.059 -0.235 0.000 0.889 353 L HN 0.150 nan 8.230 nan 0.000 0.433 354 A N -1.220 121.458 122.820 -0.237 0.000 1.917 354 A HA -0.278 4.040 4.320 -0.003 0.000 0.219 354 A C 2.208 179.603 177.584 -0.314 0.000 1.182 354 A CA 1.934 53.802 52.037 -0.281 0.000 0.633 354 A CB -0.725 18.262 19.000 -0.022 0.000 0.819 354 A HN 0.695 nan 8.150 nan 0.000 0.448 355 Q N -0.693 119.016 119.800 -0.153 0.000 2.170 355 Q HA -0.148 4.190 4.340 -0.003 0.000 0.203 355 Q C 2.285 178.148 176.000 -0.229 0.000 0.976 355 Q CA 1.474 57.202 55.803 -0.125 0.000 0.858 355 Q CB -0.250 28.483 28.738 -0.008 0.000 0.907 355 Q HN 0.719 nan 8.270 nan 0.000 0.433 356 R N -0.106 120.249 120.500 -0.242 0.000 2.061 356 R HA -0.043 4.295 4.340 -0.003 0.000 0.230 356 R C 2.554 178.664 176.300 -0.318 0.000 1.140 356 R CA 0.931 56.892 56.100 -0.232 0.000 0.940 356 R CB -0.337 29.837 30.300 -0.211 0.000 0.839 356 R HN 0.175 nan 8.270 nan 0.000 0.429 357 L N -0.534 120.394 121.223 -0.492 0.000 1.944 357 L HA -0.251 4.087 4.340 -0.003 0.000 0.218 357 L C 2.040 178.596 176.870 -0.523 0.000 1.075 357 L CA 1.651 56.103 54.840 -0.646 0.000 0.767 357 L CB -0.599 40.716 42.059 -1.240 0.000 0.890 357 L HN 0.309 nan 8.230 nan 0.000 0.434 358 Y N -1.254 118.805 120.300 -0.401 0.000 2.449 358 Y HA 0.234 4.782 4.550 -0.004 0.000 0.254 358 Y C 2.047 177.320 175.900 -1.044 0.000 1.140 358 Y CA 0.012 57.752 58.100 -0.600 0.000 1.272 358 Y CB -0.566 37.553 38.460 -0.569 0.000 1.114 358 Y HN 0.046 nan 8.280 nan 0.000 0.525 359 G N -0.788 107.502 108.800 -0.849 0.000 3.159 359 G HA2 0.341 4.299 3.960 -0.003 0.000 0.232 359 G HA3 0.341 4.299 3.960 -0.003 0.000 0.232 359 G C 1.102 175.912 174.900 -0.150 0.000 1.116 359 G CA -0.006 44.754 45.100 -0.566 0.000 0.767 359 G HN 0.430 nan 8.290 nan 0.000 0.547 360 G N 0.121 108.829 108.800 -0.154 0.000 2.359 360 G HA2 -0.092 3.866 3.960 -0.003 0.000 0.298 360 G HA3 -0.092 3.866 3.960 -0.003 0.000 0.298 360 G C 0.184 175.056 174.900 -0.047 0.000 1.030 360 G CA 0.715 45.773 45.100 -0.070 0.000 1.149 360 G HN 1.051 nan 8.290 nan 0.000 0.512 361 S N -1.263 114.396 115.700 -0.068 0.000 2.607 361 S HA 0.811 5.279 4.470 -0.003 0.000 0.303 361 S C 1.253 175.824 174.600 -0.048 0.000 1.086 361 S CA 0.641 58.816 58.200 -0.043 0.000 0.995 361 S CB 1.658 64.835 63.200 -0.039 0.000 1.084 361 S HN 1.211 nan 8.310 nan 0.000 0.507 362 T N -0.165 114.370 114.554 -0.032 0.000 3.085 362 T HA 0.291 4.639 4.350 -0.003 0.000 0.264 362 T C 0.060 174.743 174.700 -0.028 0.000 1.019 362 T CA -0.184 61.899 62.100 -0.028 0.000 0.910 362 T CB -0.428 68.431 68.868 -0.015 0.000 1.059 362 T HN 0.357 nan 8.240 nan 0.000 0.542 363 V N 3.166 123.059 119.914 -0.034 0.000 2.521 363 V HA 0.385 4.503 4.120 -0.003 0.000 0.286 363 V C 0.249 176.319 176.094 -0.041 0.000 1.034 363 V CA -0.811 61.469 62.300 -0.033 0.000 1.045 363 V CB -0.183 31.619 31.823 -0.036 0.000 0.974 363 V HN 0.589 nan 8.190 nan 0.000 0.480 364 K N 3.913 124.295 120.400 -0.030 0.000 2.245 364 K HA 0.718 5.036 4.320 -0.003 0.000 0.234 364 K C -0.344 176.226 176.600 -0.051 0.000 1.021 364 K CA -0.745 55.527 56.287 -0.025 0.000 0.898 364 K CB 1.114 33.621 32.500 0.012 0.000 1.163 364 K HN 0.572 nan 8.250 nan 0.000 0.459 365 C N 1.574 120.831 119.300 -0.071 0.000 2.435 365 C HA 0.335 4.793 4.460 -0.003 0.000 0.375 365 C C -0.451 174.379 174.990 -0.266 0.000 1.281 365 C CA -0.430 58.453 59.018 -0.225 0.000 1.963 365 C CB -0.529 27.000 27.740 -0.353 0.000 2.490 365 C HN 0.805 nan 8.230 nan 0.000 0.557 366 D N 3.852 124.102 120.400 -0.250 0.000 2.396 366 D HA 0.222 4.860 4.640 -0.003 0.000 0.225 366 D C -0.203 175.991 176.300 -0.177 0.000 1.121 366 D CA -0.195 53.731 54.000 -0.122 0.000 0.853 366 D CB 0.262 41.021 40.800 -0.068 0.000 1.043 366 D HN 0.710 nan 8.370 nan 0.000 0.500 367 Y N 1.521 121.817 120.300 -0.007 0.000 2.496 367 Y HA 0.161 4.709 4.550 -0.004 0.000 0.313 367 Y C 0.208 176.105 175.900 -0.005 0.000 1.184 367 Y CA -0.317 57.780 58.100 -0.006 0.000 1.275 367 Y CB 0.239 38.700 38.460 0.002 0.000 1.103 367 Y HN 0.171 nan 8.280 nan 0.000 0.513 368 D N 0.564 121.018 120.400 0.090 0.000 2.217 368 D HA 0.152 4.790 4.640 -0.003 0.000 0.243 368 D C -0.060 176.252 176.300 0.020 0.000 1.054 368 D CA -0.198 53.840 54.000 0.062 0.000 0.838 368 D CB 0.729 41.564 40.800 0.059 0.000 1.162 368 D HN 0.121 nan 8.370 nan 0.000 0.472 369 N N 0.546 119.256 118.700 0.016 0.000 2.756 369 N HA -0.147 4.591 4.740 -0.003 0.000 0.248 369 N C -0.131 175.355 175.510 -0.041 0.000 1.062 369 N CA 0.417 53.459 53.050 -0.013 0.000 0.696 369 N CB -1.373 37.105 38.487 -0.014 0.000 0.946 369 N HN 0.307 nan 8.380 nan 0.000 0.548 370 V N -0.841 119.049 119.914 -0.039 0.000 2.461 370 V HA 0.550 4.668 4.120 -0.003 0.000 0.275 370 V C -1.158 174.880 176.094 -0.093 0.000 1.047 370 V CA -1.436 60.827 62.300 -0.062 0.000 0.955 370 V CB 1.245 33.043 31.823 -0.043 0.000 0.988 370 V HN 0.027 nan 8.190 nan 0.000 0.471 371 P HA 0.314 nan 4.420 nan 0.000 0.272 371 P C -0.255 176.952 177.300 -0.155 0.000 1.230 371 P CA 0.233 63.254 63.100 -0.131 0.000 0.788 371 P CB 1.401 33.038 31.700 -0.105 0.000 0.949 372 T N -0.664 113.755 114.554 -0.226 0.000 2.885 372 T HA 0.558 4.906 4.350 -0.003 0.000 0.322 372 T C -1.464 173.025 174.700 -0.351 0.000 1.387 372 T CA -0.378 61.568 62.100 -0.256 0.000 1.041 372 T CB 1.303 69.975 68.868 -0.327 0.000 1.287 372 T HN 0.731 nan 8.240 nan 0.000 0.491 373 T N 0.219 114.573 114.554 -0.333 0.000 2.933 373 T HA 0.694 5.042 4.350 -0.003 0.000 0.305 373 T C -1.207 173.182 174.700 -0.519 0.000 1.092 373 T CA -0.637 61.161 62.100 -0.504 0.000 1.008 373 T CB 1.333 69.875 68.868 -0.543 0.000 1.102 373 T HN 0.545 nan 8.240 nan 0.000 0.469 374 V N 3.553 123.205 119.914 -0.437 0.000 2.370 374 V HA 0.427 4.545 4.120 -0.003 0.000 0.283 374 V C -0.326 175.605 176.094 -0.272 0.000 1.023 374 V CA -0.789 61.415 62.300 -0.161 0.000 0.857 374 V CB 0.539 32.428 31.823 0.111 0.000 0.985 374 V HN 0.908 nan 8.190 nan 0.000 0.443 375 F N 3.124 123.098 119.950 0.039 0.000 2.733 375 F HA 0.193 4.719 4.527 -0.002 0.000 0.344 375 F C 1.586 177.201 175.800 -0.309 0.000 1.179 375 F CA -0.349 57.583 58.000 -0.113 0.000 1.316 375 F CB -0.373 38.564 39.000 -0.105 0.000 1.577 375 F HN 0.609 nan 8.300 nan 0.000 0.591 376 T N -2.246 112.302 114.554 -0.010 0.000 2.766 376 T HA 0.156 4.504 4.350 -0.003 0.000 0.295 376 T C -1.373 173.334 174.700 0.012 0.000 1.024 376 T CA -1.589 60.515 62.100 0.007 0.000 1.018 376 T CB 1.231 70.141 68.868 0.069 0.000 1.002 376 T HN -0.025 nan 8.240 nan 0.000 0.532 377 P HA -0.075 nan 4.420 nan 0.000 0.217 377 P C 0.363 177.728 177.300 0.109 0.000 1.158 377 P CA 0.882 64.079 63.100 0.161 0.000 0.887 377 P CB -0.092 31.708 31.700 0.166 0.000 0.792 378 L N 0.137 121.300 121.223 -0.100 0.000 2.264 378 L HA 0.229 4.567 4.340 -0.003 0.000 0.287 378 L C 0.115 176.975 176.870 -0.017 0.000 1.039 378 L CA -0.712 54.023 54.840 -0.176 0.000 0.829 378 L CB 0.064 41.672 42.059 -0.751 0.000 1.211 378 L HN -0.108 nan 8.230 nan 0.000 0.427 379 E N 3.334 123.598 120.200 0.107 0.000 2.438 379 E HA 0.013 4.361 4.350 -0.003 0.000 0.261 379 E C -1.362 175.306 176.600 0.113 0.000 1.103 379 E CA 0.318 56.768 56.400 0.082 0.000 0.959 379 E CB 0.566 30.324 29.700 0.096 0.000 0.958 379 E HN 0.492 nan 8.360 nan 0.000 0.447 380 Y N 0.232 120.465 120.300 -0.112 0.000 2.331 380 Y HA 0.477 5.025 4.550 -0.004 0.000 0.326 380 Y C -0.613 175.208 175.900 -0.130 0.000 1.020 380 Y CA -1.140 56.909 58.100 -0.084 0.000 1.136 380 Y CB 1.265 39.699 38.460 -0.044 0.000 1.157 380 Y HN 0.487 nan 8.280 nan 0.000 0.444 381 G N 3.476 112.242 108.800 -0.057 0.000 2.420 381 G HA2 0.662 4.620 3.960 -0.003 0.000 0.331 381 G HA3 0.662 4.620 3.960 -0.003 0.000 0.331 381 G C -1.258 173.422 174.900 -0.366 0.000 1.168 381 G CA -0.460 44.460 45.100 -0.299 0.000 0.936 381 G HN 1.192 nan 8.290 nan 0.000 0.479 382 C N -1.020 118.014 119.300 -0.443 0.000 3.284 382 C HA 0.821 5.279 4.460 -0.003 0.000 0.338 382 C C -0.700 174.139 174.990 -0.252 0.000 1.237 382 C CA -1.437 57.357 59.018 -0.374 0.000 1.276 382 C CB 0.984 28.349 27.740 -0.624 0.000 1.601 382 C HN 1.093 nan 8.230 nan 0.000 0.494 383 C N 2.538 121.760 119.300 -0.130 0.000 2.701 383 C HA 0.927 5.385 4.460 -0.003 0.000 0.336 383 C C 0.655 175.605 174.990 -0.066 0.000 1.123 383 C CA 1.967 60.926 59.018 -0.099 0.000 1.326 383 C CB 0.731 28.430 27.740 -0.068 0.000 1.833 383 C HN 3.039 nan 8.230 nan 0.000 0.473 384 G N 4.498 113.261 108.800 -0.062 0.000 2.482 384 G HA2 -0.058 3.900 3.960 -0.003 0.000 0.214 384 G HA3 -0.058 3.900 3.960 -0.003 0.000 0.214 384 G C -0.947 173.972 174.900 0.032 0.000 1.271 384 G CA -0.285 44.817 45.100 0.004 0.000 0.944 384 G HN 1.070 nan 8.290 nan 0.000 0.568 385 L N 1.161 122.445 121.223 0.101 0.000 2.436 385 L HA 0.514 4.852 4.340 -0.003 0.000 0.265 385 L C 1.477 178.484 176.870 0.229 0.000 1.168 385 L CA 0.017 54.946 54.840 0.148 0.000 0.815 385 L CB 1.267 43.431 42.059 0.174 0.000 1.109 385 L HN 0.939 nan 8.230 nan 0.000 0.462 386 S N -0.207 115.628 115.700 0.226 0.000 2.610 386 S HA 0.118 4.586 4.470 -0.003 0.000 0.273 386 S C 0.785 175.472 174.600 0.144 0.000 1.274 386 S CA -0.646 57.714 58.200 0.267 0.000 1.023 386 S CB 1.725 65.055 63.200 0.217 0.000 0.962 386 S HN 0.764 nan 8.310 nan 0.000 0.523 387 E N 1.726 121.946 120.200 0.034 0.000 2.082 387 E HA -0.336 4.012 4.350 -0.003 0.000 0.215 387 E C 1.939 178.559 176.600 0.034 0.000 1.048 387 E CA 2.215 58.615 56.400 -0.001 0.000 0.869 387 E CB -0.327 29.318 29.700 -0.092 0.000 0.773 387 E HN 0.876 nan 8.360 nan 0.000 0.466 388 E N 0.577 120.794 120.200 0.028 0.000 2.110 388 E HA -0.260 4.088 4.350 -0.003 0.000 0.193 388 E C 2.027 178.667 176.600 0.066 0.000 0.988 388 E CA 1.522 57.945 56.400 0.039 0.000 0.804 388 E CB -0.328 29.391 29.700 0.032 0.000 0.745 388 E HN 0.106 nan 8.360 nan 0.000 0.458 389 K N 1.256 121.710 120.400 0.090 0.000 2.211 389 K HA 0.049 4.366 4.320 -0.003 0.000 0.203 389 K C 1.980 178.661 176.600 0.135 0.000 1.050 389 K CA 1.275 57.624 56.287 0.105 0.000 0.945 389 K CB -0.426 32.146 32.500 0.119 0.000 0.732 389 K HN 0.218 nan 8.250 nan 0.000 0.451 390 A N 0.094 123.007 122.820 0.156 0.000 1.930 390 A HA -0.044 4.274 4.320 -0.003 0.000 0.215 390 A C 2.178 179.907 177.584 0.240 0.000 1.176 390 A CA 1.392 53.570 52.037 0.235 0.000 0.632 390 A CB -0.801 18.299 19.000 0.167 0.000 0.819 390 A HN 0.210 nan 8.150 nan 0.000 0.445 391 V N -0.936 119.059 119.914 0.136 0.000 2.427 391 V HA -0.215 3.903 4.120 -0.003 0.000 0.248 391 V C 2.043 178.195 176.094 0.097 0.000 1.051 391 V CA 2.571 64.937 62.300 0.109 0.000 1.048 391 V CB -0.703 31.154 31.823 0.057 0.000 0.666 391 V HN 0.681 nan 8.190 nan 0.000 0.456 392 E N 0.893 121.139 120.200 0.078 0.000 2.051 392 E HA -0.312 4.036 4.350 -0.003 0.000 0.192 392 E C 2.324 178.930 176.600 0.011 0.000 0.991 392 E CA 1.833 58.257 56.400 0.040 0.000 0.799 392 E CB -0.202 29.519 29.700 0.035 0.000 0.748 392 E HN 0.734 nan 8.360 nan 0.000 0.449 393 K N -0.922 119.488 120.400 0.016 0.000 2.103 393 K HA -0.089 4.229 4.320 -0.003 0.000 0.204 393 K C 1.327 177.716 176.600 -0.350 0.000 1.052 393 K CA 1.353 57.534 56.287 -0.176 0.000 0.945 393 K CB 0.000 32.383 32.500 -0.196 0.000 0.722 393 K HN 0.119 nan 8.250 nan 0.000 0.443 394 F N -0.332 119.631 119.950 0.023 0.000 2.706 394 F HA 0.344 4.869 4.527 -0.004 0.000 0.308 394 F C 0.301 176.110 175.800 0.015 0.000 1.095 394 F CA 0.197 58.209 58.000 0.020 0.000 1.244 394 F CB 1.569 40.583 39.000 0.025 0.000 1.063 394 F HN 0.120 nan 8.300 nan 0.000 0.582 395 G N 1.632 110.527 108.800 0.158 0.000 3.322 395 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.686 395 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.686 395 G C 0.489 175.440 174.900 0.085 0.000 1.015 395 G CA -0.133 45.023 45.100 0.094 0.000 0.826 395 G HN 0.065 nan 8.290 nan 0.000 0.538 396 E N 1.591 121.823 120.200 0.053 0.000 2.095 396 E HA -0.278 4.070 4.350 -0.003 0.000 0.212 396 E C 2.396 179.011 176.600 0.025 0.000 1.044 396 E CA 2.439 58.858 56.400 0.032 0.000 0.857 396 E CB -0.144 29.566 29.700 0.017 0.000 0.764 396 E HN 0.828 nan 8.360 nan 0.000 0.462 397 E N 0.171 120.387 120.200 0.026 0.000 2.233 397 E HA -0.198 4.150 4.350 -0.003 0.000 0.199 397 E C 1.330 177.942 176.600 0.021 0.000 1.004 397 E CA 1.105 57.517 56.400 0.019 0.000 0.819 397 E CB -0.594 29.119 29.700 0.022 0.000 0.738 397 E HN 0.351 nan 8.360 nan 0.000 0.478 398 N N 0.197 118.922 118.700 0.042 0.000 2.270 398 N HA 0.120 4.858 4.740 -0.003 0.000 0.198 398 N C -0.229 175.285 175.510 0.007 0.000 1.117 398 N CA 0.005 53.079 53.050 0.040 0.000 0.845 398 N CB 0.544 39.082 38.487 0.086 0.000 0.980 398 N HN 0.101 nan 8.380 nan 0.000 0.486 399 I N 0.641 121.209 120.570 -0.003 0.000 2.493 399 I HA 0.220 4.388 4.170 -0.003 0.000 0.298 399 I C -0.096 175.976 176.117 -0.074 0.000 0.998 399 I CA -0.906 60.372 61.300 -0.037 0.000 1.137 399 I CB 2.067 40.057 38.000 -0.016 0.000 1.310 399 I HN -0.173 nan 8.210 nan 0.000 0.445 400 E N 4.161 124.296 120.200 -0.108 0.000 2.224 400 E HA 0.639 4.987 4.350 -0.003 0.000 0.265 400 E C -1.684 174.762 176.600 -0.258 0.000 0.878 400 E CA -0.453 55.811 56.400 -0.226 0.000 0.759 400 E CB 1.647 31.171 29.700 -0.293 0.000 1.164 400 E HN 0.271 nan 8.360 nan 0.000 0.414 401 V N 5.709 125.440 119.914 -0.306 0.000 2.326 401 V HA 0.327 4.445 4.120 -0.003 0.000 0.281 401 V C -0.967 174.982 176.094 -0.243 0.000 1.015 401 V CA -0.688 61.491 62.300 -0.203 0.000 0.823 401 V CB 0.124 31.825 31.823 -0.203 0.000 1.009 401 V HN 0.629 nan 8.190 nan 0.000 0.436 402 Y N 4.746 125.070 120.300 0.041 0.000 2.304 402 Y HA 0.637 5.185 4.550 -0.004 0.000 0.328 402 Y C 0.732 176.739 175.900 0.179 0.000 1.123 402 Y CA -0.217 57.943 58.100 0.101 0.000 1.218 402 Y CB 0.865 39.380 38.460 0.093 0.000 1.207 402 Y HN 0.850 nan 8.280 nan 0.000 0.495 403 H N -1.095 118.042 119.070 0.112 0.000 3.014 403 H HA 0.806 5.359 4.556 -0.003 0.000 0.337 403 H C -1.256 174.002 175.328 -0.116 0.000 1.320 403 H CA -1.056 54.980 56.048 -0.019 0.000 1.128 403 H CB 1.923 31.682 29.762 -0.006 0.000 1.862 403 H HN 0.603 nan 8.280 nan 0.000 0.536 404 S N 0.870 116.334 115.700 -0.394 0.000 2.615 404 S HA 0.481 4.949 4.470 -0.003 0.000 0.268 404 S C -1.980 172.380 174.600 -0.399 0.000 1.146 404 S CA -0.957 57.022 58.200 -0.368 0.000 0.818 404 S CB 1.240 64.352 63.200 -0.146 0.000 1.111 404 S HN 0.402 nan 8.310 nan 0.000 0.465 405 F N 1.451 121.140 119.950 -0.435 0.000 2.411 405 F HA 0.881 5.406 4.527 -0.003 0.000 0.324 405 F C 0.081 175.787 175.800 -0.156 0.000 1.086 405 F CA -0.635 57.126 58.000 -0.398 0.000 1.028 405 F CB 1.566 40.368 39.000 -0.330 0.000 1.284 405 F HN 0.713 nan 8.300 nan 0.000 0.501 406 F N -0.781 119.186 119.950 0.028 0.000 2.693 406 F HA 0.496 5.021 4.527 -0.004 0.000 0.309 406 F C -2.112 173.774 175.800 0.144 0.000 1.129 406 F CA -1.707 56.323 58.000 0.050 0.000 0.948 406 F CB 0.904 39.878 39.000 -0.042 0.000 1.315 406 F HN 0.363 nan 8.300 nan 0.000 0.447 407 W N 4.288 125.704 121.300 0.193 0.000 2.424 407 W HA 0.686 5.344 4.660 -0.004 0.000 0.318 407 W C -2.931 173.568 176.519 -0.033 0.000 1.016 407 W CA -3.331 54.048 57.345 0.057 0.000 1.268 407 W CB 1.404 30.920 29.460 0.094 0.000 1.297 407 W HN 0.348 nan 8.180 nan 0.000 0.428 408 P HA -0.071 nan 4.420 nan 0.000 0.267 408 P C 1.032 178.066 177.300 -0.444 0.000 1.209 408 P CA -0.079 62.758 63.100 -0.438 0.000 0.763 408 P CB 0.773 31.840 31.700 -1.054 0.000 0.816 409 L N 4.240 125.312 121.223 -0.251 0.000 2.129 409 L HA -0.226 4.112 4.340 -0.003 0.000 0.212 409 L C 1.611 178.389 176.870 -0.155 0.000 1.087 409 L CA 2.058 56.767 54.840 -0.219 0.000 0.757 409 L CB -0.938 41.062 42.059 -0.098 0.000 0.896 409 L HN 0.253 nan 8.230 nan 0.000 0.434 410 E N -0.953 119.205 120.200 -0.070 0.000 2.267 410 E HA -0.211 4.137 4.350 -0.003 0.000 0.197 410 E C 1.555 178.376 176.600 0.367 0.000 0.998 410 E CA 1.361 57.855 56.400 0.158 0.000 0.830 410 E CB -0.365 29.449 29.700 0.190 0.000 0.751 410 E HN 0.635 nan 8.360 nan 0.000 0.491 411 W N 0.452 121.711 121.300 -0.068 0.000 3.256 411 W HA 0.147 4.805 4.660 -0.003 0.000 0.269 411 W C 1.661 178.066 176.519 -0.189 0.000 1.310 411 W CA 0.817 58.151 57.345 -0.018 0.000 1.673 411 W CB -1.228 28.331 29.460 0.166 0.000 1.115 411 W HN 0.109 nan 8.180 nan 0.000 0.686 412 T N -1.701 112.665 114.554 -0.313 0.000 2.668 412 T HA -0.176 4.172 4.350 -0.003 0.000 0.262 412 T C 1.929 176.563 174.700 -0.110 0.000 1.045 412 T CA 1.550 63.361 62.100 -0.481 0.000 1.152 412 T CB -0.978 67.550 68.868 -0.567 0.000 0.864 412 T HN -0.096 nan 8.240 nan 0.000 0.419 413 V N 3.212 123.049 119.914 -0.128 0.000 2.324 413 V HA -0.103 4.015 4.120 -0.003 0.000 0.250 413 V C -0.294 175.735 176.094 -0.107 0.000 1.060 413 V CA 1.922 64.088 62.300 -0.222 0.000 1.042 413 V CB -1.642 29.793 31.823 -0.646 0.000 0.650 413 V HN 0.447 nan 8.190 nan 0.000 0.450 414 P HA -0.007 nan 4.420 nan 0.000 0.229 414 P C 0.654 178.040 177.300 0.143 0.000 1.160 414 P CA 1.073 64.238 63.100 0.109 0.000 0.777 414 P CB -0.018 31.796 31.700 0.189 0.000 0.814 415 S N -0.128 115.693 115.700 0.202 0.000 3.625 415 S HA -0.171 4.297 4.470 -0.003 0.000 0.426 415 S C -0.116 174.689 174.600 0.340 0.000 0.884 415 S CA 0.343 58.731 58.200 0.313 0.000 1.322 415 S CB -1.623 61.696 63.200 0.198 0.000 0.905 415 S HN 0.428 nan 8.310 nan 0.000 0.586 416 R N 0.687 121.479 120.500 0.486 0.000 2.739 416 R HA 0.689 5.027 4.340 -0.003 0.000 0.271 416 R C -0.582 176.015 176.300 0.494 0.000 1.010 416 R CA -0.581 55.724 56.100 0.342 0.000 0.897 416 R CB 0.350 30.739 30.300 0.148 0.000 1.236 416 R HN 0.072 nan 8.270 nan 0.000 0.466 417 D N -0.163 120.400 120.400 0.271 0.000 2.751 417 D HA -0.190 4.448 4.640 -0.003 0.000 0.233 417 D C -0.637 175.832 176.300 0.281 0.000 1.149 417 D CA 0.965 55.156 54.000 0.318 0.000 0.682 417 D CB -0.918 40.082 40.800 0.333 0.000 1.068 417 D HN 0.602 nan 8.370 nan 0.000 0.429 418 N N 1.561 120.148 118.700 -0.189 0.000 2.453 418 N HA -0.031 4.707 4.740 -0.003 0.000 0.253 418 N C 0.482 175.811 175.510 -0.302 0.000 1.252 418 N CA 0.285 52.818 53.050 -0.861 0.000 0.917 418 N CB 0.267 38.016 38.487 -1.230 0.000 1.117 418 N HN 0.084 nan 8.380 nan 0.000 0.442 419 N N 1.151 119.716 118.700 -0.225 0.000 2.688 419 N HA -0.195 4.543 4.740 -0.003 0.000 0.258 419 N C -0.228 175.489 175.510 0.345 0.000 1.016 419 N CA 0.612 53.725 53.050 0.104 0.000 0.747 419 N CB -0.217 38.200 38.487 -0.118 0.000 0.895 419 N HN 0.672 nan 8.380 nan 0.000 0.543 420 K N -1.422 119.110 120.400 0.220 0.000 2.567 420 K HA 0.150 4.468 4.320 -0.003 0.000 0.199 420 K C 0.659 177.213 176.600 -0.077 0.000 1.412 420 K CA 0.189 56.597 56.287 0.202 0.000 1.020 420 K CB 0.133 32.845 32.500 0.353 0.000 1.487 420 K HN 0.194 nan 8.250 nan 0.000 0.531 421 C N 3.131 122.302 119.300 -0.215 0.000 2.653 421 C HA 0.251 4.709 4.460 -0.003 0.000 0.421 421 C C 0.151 174.460 174.990 -1.134 0.000 1.334 421 C CA -0.117 58.524 59.018 -0.629 0.000 1.885 421 C CB -1.310 25.924 27.740 -0.844 0.000 2.645 421 C HN 0.341 nan 8.230 nan 0.000 0.601 422 Y N 1.357 121.049 120.300 -1.013 0.000 2.534 422 Y HA 0.687 5.235 4.550 -0.004 0.000 0.345 422 Y C -0.568 175.105 175.900 -0.377 0.000 1.031 422 Y CA -1.613 55.938 58.100 -0.914 0.000 1.022 422 Y CB 1.261 39.142 38.460 -0.965 0.000 1.292 422 Y HN 0.837 nan 8.280 nan 0.000 0.459 423 A N 5.599 128.546 122.820 0.211 0.000 2.427 423 A HA 0.781 5.099 4.320 -0.003 0.000 0.298 423 A C -1.601 176.030 177.584 0.079 0.000 1.036 423 A CA -0.770 51.305 52.037 0.063 0.000 0.701 423 A CB 1.294 20.040 19.000 -0.424 0.000 1.250 423 A HN 0.815 nan 8.150 nan 0.000 0.412 424 K N 0.185 120.704 120.400 0.199 0.000 2.512 424 K HA 0.868 5.186 4.320 -0.003 0.000 0.263 424 K C -1.826 174.944 176.600 0.283 0.000 0.966 424 K CA -0.802 55.651 56.287 0.277 0.000 0.851 424 K CB 2.398 35.124 32.500 0.376 0.000 1.395 424 K HN 0.476 nan 8.250 nan 0.000 0.440 425 V N 2.311 122.403 119.914 0.297 0.000 2.733 425 V HA 0.430 4.548 4.120 -0.003 0.000 0.306 425 V C -1.316 174.939 176.094 0.268 0.000 1.084 425 V CA -0.784 61.720 62.300 0.340 0.000 0.905 425 V CB 1.781 33.840 31.823 0.393 0.000 1.010 425 V HN 0.812 nan 8.190 nan 0.000 0.424 426 I N 4.101 124.807 120.570 0.227 0.000 2.377 426 I HA 0.800 4.968 4.170 -0.003 0.000 0.293 426 I C -0.358 175.822 176.117 0.105 0.000 0.987 426 I CA 0.179 61.558 61.300 0.132 0.000 1.185 426 I CB 1.267 39.325 38.000 0.097 0.000 1.341 426 I HN 0.502 nan 8.210 nan 0.000 0.455 427 C N 4.884 124.225 119.300 0.069 0.000 2.529 427 C HA 0.541 4.999 4.460 -0.003 0.000 0.329 427 C C 0.111 175.060 174.990 -0.068 0.000 1.194 427 C CA -0.465 58.578 59.018 0.041 0.000 1.779 427 C CB 1.172 29.005 27.740 0.156 0.000 2.322 427 C HN 0.861 nan 8.230 nan 0.000 0.500 428 N N 1.491 120.106 118.700 -0.143 0.000 2.558 428 N HA 0.306 5.044 4.740 -0.003 0.000 0.233 428 N C 0.756 176.203 175.510 -0.104 0.000 1.038 428 N CA -0.280 52.623 53.050 -0.245 0.000 0.934 428 N CB 0.212 38.392 38.487 -0.512 0.000 1.175 428 N HN 0.624 nan 8.380 nan 0.000 0.512 429 L N 2.220 123.412 121.223 -0.052 0.000 2.189 429 L HA -0.170 4.168 4.340 -0.003 0.000 0.214 429 L C 1.634 178.507 176.870 0.005 0.000 1.097 429 L CA 1.190 56.026 54.840 -0.006 0.000 0.764 429 L CB -0.115 41.944 42.059 -0.000 0.000 0.900 429 L HN 0.543 nan 8.230 nan 0.000 0.436 430 K N -0.799 119.604 120.400 0.005 0.000 2.476 430 K HA -0.020 4.298 4.320 -0.003 0.000 0.196 430 K C 0.071 176.688 176.600 0.029 0.000 1.025 430 K CA 0.144 56.452 56.287 0.035 0.000 1.138 430 K CB 0.131 32.677 32.500 0.076 0.000 0.860 430 K HN 0.047 nan 8.250 nan 0.000 0.515 431 D N 0.341 120.740 120.400 -0.001 0.000 2.997 431 D HA 0.078 4.716 4.640 -0.003 0.000 0.362 431 D C -1.035 175.264 176.300 -0.000 0.000 1.298 431 D CA -0.288 53.713 54.000 0.002 0.000 0.756 431 D CB -0.499 40.290 40.800 -0.018 0.000 1.216 431 D HN -0.003 nan 8.370 nan 0.000 0.496 432 N N 1.713 120.421 118.700 0.012 0.000 2.725 432 N HA -0.235 4.503 4.740 -0.003 0.000 0.249 432 N C -0.696 174.829 175.510 0.025 0.000 1.103 432 N CA 1.154 54.215 53.050 0.019 0.000 0.707 432 N CB -1.200 37.296 38.487 0.016 0.000 1.043 432 N HN 0.510 nan 8.380 nan 0.000 0.553 433 E N -2.760 117.455 120.200 0.025 0.000 2.269 433 E HA -0.330 4.018 4.350 -0.003 0.000 0.223 433 E C -0.055 176.565 176.600 0.034 0.000 1.244 433 E CA 0.441 56.870 56.400 0.049 0.000 0.713 433 E CB -0.634 29.138 29.700 0.121 0.000 1.178 433 E HN 0.368 nan 8.360 nan 0.000 0.370 434 R N 0.779 121.273 120.500 -0.009 0.000 2.538 434 R HA 0.076 4.414 4.340 -0.003 0.000 0.282 434 R C -0.469 175.829 176.300 -0.004 0.000 1.009 434 R CA 0.047 56.139 56.100 -0.012 0.000 1.063 434 R CB 0.600 30.875 30.300 -0.042 0.000 0.945 434 R HN 0.100 nan 8.270 nan 0.000 0.414 435 V N 6.983 126.919 119.914 0.036 0.000 2.415 435 V HA 0.044 4.162 4.120 -0.003 0.000 0.267 435 V C 1.039 177.161 176.094 0.048 0.000 1.042 435 V CA 0.213 62.557 62.300 0.074 0.000 1.000 435 V CB 0.709 32.602 31.823 0.116 0.000 1.015 435 V HN 0.739 nan 8.190 nan 0.000 0.478 436 V N 1.672 121.607 119.914 0.036 0.000 3.380 436 V HA 0.660 4.778 4.120 -0.003 0.000 0.307 436 V C 0.699 176.846 176.094 0.089 0.000 1.434 436 V CA 0.375 62.694 62.300 0.032 0.000 1.075 436 V CB 0.255 32.053 31.823 -0.042 0.000 0.954 436 V HN 0.785 nan 8.190 nan 0.000 0.444 437 G N 0.001 108.885 108.800 0.141 0.000 2.701 437 G HA2 0.642 4.599 3.960 -0.003 0.000 0.300 437 G HA3 0.642 4.599 3.960 -0.003 0.000 0.300 437 G C -2.011 173.060 174.900 0.286 0.000 1.410 437 G CA -0.651 44.574 45.100 0.209 0.000 1.014 437 G HN 0.175 nan 8.290 nan 0.000 0.509 438 F N 2.110 122.038 119.950 -0.037 0.000 2.562 438 F HA 0.675 5.199 4.527 -0.004 0.000 0.319 438 F C -1.275 174.395 175.800 -0.217 0.000 1.154 438 F CA -0.781 57.184 58.000 -0.058 0.000 0.931 438 F CB 1.844 40.727 39.000 -0.194 0.000 1.198 438 F HN 0.521 nan 8.300 nan 0.000 0.444 439 H N 4.095 122.930 119.070 -0.391 0.000 2.782 439 H HA 0.688 5.242 4.556 -0.003 0.000 0.347 439 H C -1.384 173.852 175.328 -0.153 0.000 1.038 439 H CA -0.902 55.052 56.048 -0.156 0.000 1.255 439 H CB 2.201 31.950 29.762 -0.023 0.000 1.623 439 H HN 0.528 nan 8.280 nan 0.000 0.525 440 V N 4.611 124.581 119.914 0.094 0.000 2.638 440 V HA 0.514 4.632 4.120 -0.003 0.000 0.306 440 V C -1.582 174.649 176.094 0.229 0.000 1.052 440 V CA -0.858 61.553 62.300 0.185 0.000 0.885 440 V CB 1.733 33.707 31.823 0.251 0.000 0.999 440 V HN 0.647 nan 8.190 nan 0.000 0.424 441 L N 7.435 128.722 121.223 0.107 0.000 2.318 441 L HA 1.037 5.375 4.340 -0.003 0.000 0.277 441 L C -0.066 176.845 176.870 0.068 0.000 1.008 441 L CA 1.112 55.965 54.840 0.022 0.000 0.846 441 L CB 0.934 42.865 42.059 -0.215 0.000 1.220 441 L HN 1.003 nan 8.230 nan 0.000 0.423 442 G N 3.909 112.809 108.800 0.167 0.000 2.427 442 G HA2 0.409 4.367 3.960 -0.003 0.000 0.306 442 G HA3 0.409 4.367 3.960 -0.003 0.000 0.306 442 G C -3.450 171.602 174.900 0.253 0.000 1.280 442 G CA -0.758 44.486 45.100 0.241 0.000 0.837 442 G HN 0.343 nan 8.290 nan 0.000 0.482 443 P HA 0.270 nan 4.420 nan 0.000 0.277 443 P C -0.269 177.157 177.300 0.210 0.000 1.240 443 P CA -0.292 62.975 63.100 0.279 0.000 0.798 443 P CB 0.455 32.333 31.700 0.297 0.000 0.979 444 N N -0.096 118.729 118.700 0.209 0.000 2.708 444 N HA -0.264 4.474 4.740 -0.003 0.000 0.249 444 N C 1.065 176.671 175.510 0.161 0.000 1.097 444 N CA 0.949 54.106 53.050 0.178 0.000 0.710 444 N CB -1.611 36.957 38.487 0.135 0.000 1.032 444 N HN 0.562 nan 8.380 nan 0.000 0.551 445 A N 0.310 123.219 122.820 0.148 0.000 1.903 445 A HA -0.134 4.184 4.320 -0.003 0.000 0.219 445 A C 2.346 179.981 177.584 0.085 0.000 1.191 445 A CA 2.559 54.664 52.037 0.113 0.000 0.638 445 A CB -1.100 17.927 19.000 0.044 0.000 0.823 445 A HN 0.562 nan 8.150 nan 0.000 0.451 446 G N -0.378 108.454 108.800 0.053 0.000 2.480 446 G HA2 -0.241 3.716 3.960 -0.003 0.000 0.216 446 G HA3 -0.241 3.716 3.960 -0.003 0.000 0.216 446 G C 1.312 176.270 174.900 0.096 0.000 1.200 446 G CA 1.013 46.153 45.100 0.066 0.000 0.782 446 G HN 0.556 nan 8.290 nan 0.000 0.554 447 E N 0.475 120.744 120.200 0.116 0.000 2.130 447 E HA -0.116 4.232 4.350 -0.003 0.000 0.196 447 E C 2.784 179.444 176.600 0.101 0.000 0.998 447 E CA 1.006 57.460 56.400 0.091 0.000 0.806 447 E CB -0.612 29.140 29.700 0.087 0.000 0.738 447 E HN 0.373 nan 8.360 nan 0.000 0.459 448 V N 1.479 121.479 119.914 0.144 0.000 2.283 448 V HA -0.193 3.925 4.120 -0.003 0.000 0.243 448 V C 2.409 178.662 176.094 0.265 0.000 1.039 448 V CA 2.110 64.540 62.300 0.216 0.000 1.016 448 V CB -0.920 31.059 31.823 0.260 0.000 0.650 448 V HN 0.274 nan 8.190 nan 0.000 0.449 449 T N -0.341 114.355 114.554 0.236 0.000 2.684 449 T HA -0.331 4.017 4.350 -0.003 0.000 0.267 449 T C 1.867 176.577 174.700 0.017 0.000 1.036 449 T CA 1.981 64.212 62.100 0.217 0.000 1.148 449 T CB -0.329 68.636 68.868 0.161 0.000 0.863 449 T HN 0.453 nan 8.240 nan 0.000 0.436 450 Q N 1.328 121.131 119.800 0.005 0.000 2.047 450 Q HA -0.147 4.191 4.340 -0.003 0.000 0.211 450 Q C 2.463 178.388 176.000 -0.125 0.000 1.005 450 Q CA 2.427 58.197 55.803 -0.056 0.000 0.866 450 Q CB -1.158 27.559 28.738 -0.034 0.000 0.938 450 Q HN 0.524 nan 8.270 nan 0.000 0.414 451 G N -0.855 107.856 108.800 -0.148 0.000 2.491 451 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.218 451 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.218 451 G C 1.143 175.787 174.900 -0.428 0.000 1.180 451 G CA 1.048 45.976 45.100 -0.287 0.000 0.774 451 G HN 0.439 nan 8.290 nan 0.000 0.562 452 F N 1.848 121.518 119.950 -0.467 0.000 2.161 452 F HA -0.026 4.499 4.527 -0.004 0.000 0.300 452 F C 3.074 178.557 175.800 -0.529 0.000 1.089 452 F CA 0.972 58.569 58.000 -0.671 0.000 1.282 452 F CB -0.389 37.722 39.000 -1.482 0.000 1.010 452 F HN 0.251 nan 8.300 nan 0.000 0.485 453 A N 0.112 122.758 122.820 -0.290 0.000 1.908 453 A HA -0.145 4.173 4.320 -0.003 0.000 0.218 453 A C 2.440 179.922 177.584 -0.170 0.000 1.181 453 A CA 1.880 53.792 52.037 -0.209 0.000 0.627 453 A CB -1.300 17.606 19.000 -0.157 0.000 0.818 453 A HN 0.330 nan 8.150 nan 0.000 0.445 454 A N -0.077 122.634 122.820 -0.181 0.000 1.858 454 A HA 0.124 4.442 4.320 -0.003 0.000 0.216 454 A C 2.556 180.050 177.584 -0.151 0.000 1.190 454 A CA 2.313 54.258 52.037 -0.153 0.000 0.617 454 A CB -1.203 17.701 19.000 -0.160 0.000 0.827 454 A HN 1.171 nan 8.150 nan 0.000 0.443 455 A N -0.087 122.614 122.820 -0.198 0.000 1.917 455 A HA -0.134 4.184 4.320 -0.003 0.000 0.219 455 A C 2.125 179.644 177.584 -0.109 0.000 1.182 455 A CA 1.656 53.595 52.037 -0.164 0.000 0.633 455 A CB -0.703 18.174 19.000 -0.206 0.000 0.819 455 A HN 0.497 nan 8.150 nan 0.000 0.448 456 L N -0.950 120.205 121.223 -0.113 0.000 2.127 456 L HA -0.182 4.156 4.340 -0.003 0.000 0.211 456 L C 2.225 179.062 176.870 -0.055 0.000 1.089 456 L CA 1.391 56.189 54.840 -0.070 0.000 0.757 456 L CB -0.672 41.344 42.059 -0.071 0.000 0.899 456 L HN 0.312 nan 8.230 nan 0.000 0.434 457 K N -0.225 120.134 120.400 -0.069 0.000 2.442 457 K HA -0.049 4.269 4.320 -0.003 0.000 0.198 457 K C 1.503 178.076 176.600 -0.046 0.000 1.042 457 K CA 0.619 56.874 56.287 -0.053 0.000 0.958 457 K CB -0.206 32.257 32.500 -0.062 0.000 0.766 457 K HN 0.416 nan 8.250 nan 0.000 0.474 458 C N 0.204 119.472 119.300 -0.053 0.000 2.884 458 C HA 0.284 4.742 4.460 -0.003 0.000 0.287 458 C C 1.142 176.114 174.990 -0.031 0.000 1.310 458 C CA -0.248 58.744 59.018 -0.044 0.000 1.725 458 C CB -0.734 26.973 27.740 -0.056 0.000 2.060 458 C HN 0.602 nan 8.230 nan 0.000 0.618 459 G N 1.636 110.421 108.800 -0.024 0.000 2.225 459 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.264 459 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.264 459 G C 0.004 174.898 174.900 -0.011 0.000 1.060 459 G CA 0.238 45.331 45.100 -0.012 0.000 0.833 459 G HN 0.643 nan 8.290 nan 0.000 0.498 460 L N 1.796 123.008 121.223 -0.017 0.000 2.678 460 L HA 0.440 4.778 4.340 -0.003 0.000 0.285 460 L C 1.092 177.970 176.870 0.013 0.000 1.233 460 L CA 1.378 56.214 54.840 -0.007 0.000 0.920 460 L CB 0.260 42.316 42.059 -0.005 0.000 1.176 460 L HN 0.720 nan 8.230 nan 0.000 0.495 461 T N 1.263 115.825 114.554 0.013 0.000 2.925 461 T HA 0.375 4.723 4.350 -0.003 0.000 0.285 461 T C 0.846 175.561 174.700 0.026 0.000 1.021 461 T CA -0.352 61.760 62.100 0.021 0.000 1.042 461 T CB 1.616 70.492 68.868 0.013 0.000 1.037 461 T HN 0.698 nan 8.240 nan 0.000 0.481 462 K N 1.260 121.680 120.400 0.033 0.000 2.074 462 K HA -0.214 4.104 4.320 -0.003 0.000 0.209 462 K C 2.373 178.955 176.600 -0.029 0.000 1.048 462 K CA 2.401 58.690 56.287 0.002 0.000 0.926 462 K CB -0.451 32.046 32.500 -0.005 0.000 0.713 462 K HN 0.812 nan 8.250 nan 0.000 0.444 463 Q N 0.180 119.972 119.800 -0.013 0.000 2.124 463 Q HA -0.224 4.114 4.340 -0.003 0.000 0.202 463 Q C 1.865 177.859 176.000 -0.011 0.000 0.977 463 Q CA 1.477 57.269 55.803 -0.018 0.000 0.850 463 Q CB -0.426 28.309 28.738 -0.005 0.000 0.901 463 Q HN 0.527 nan 8.270 nan 0.000 0.429 464 Q N 0.594 120.393 119.800 -0.002 0.000 2.050 464 Q HA -0.134 4.204 4.340 -0.003 0.000 0.202 464 Q C 2.306 178.309 176.000 0.006 0.000 0.980 464 Q CA 1.329 57.131 55.803 -0.002 0.000 0.840 464 Q CB -0.262 28.473 28.738 -0.005 0.000 0.898 464 Q HN 0.308 nan 8.270 nan 0.000 0.424 465 L N 1.936 123.173 121.223 0.024 0.000 1.990 465 L HA -0.227 4.111 4.340 -0.003 0.000 0.213 465 L C 1.579 178.475 176.870 0.043 0.000 1.072 465 L CA 2.085 56.963 54.840 0.063 0.000 0.755 465 L CB -0.699 41.421 42.059 0.102 0.000 0.889 465 L HN 0.094 nan 8.230 nan 0.000 0.432 466 D N -0.641 119.759 120.400 0.000 0.000 2.158 466 D HA -0.191 4.447 4.640 -0.003 0.000 0.197 466 D C 2.405 178.702 176.300 -0.004 0.000 0.995 466 D CA 1.651 55.641 54.000 -0.017 0.000 0.846 466 D CB -0.298 40.470 40.800 -0.055 0.000 0.941 466 D HN 0.621 nan 8.370 nan 0.000 0.456 467 S N -0.475 115.222 115.700 -0.004 0.000 2.474 467 S HA -0.066 4.402 4.470 -0.003 0.000 0.235 467 S C 1.022 175.620 174.600 -0.003 0.000 0.997 467 S CA 0.385 58.582 58.200 -0.005 0.000 0.949 467 S CB -0.456 62.739 63.200 -0.008 0.000 0.766 467 S HN 0.038 nan 8.310 nan 0.000 0.517 468 T N 2.889 117.446 114.554 0.004 0.000 2.913 468 T HA 0.514 4.862 4.350 -0.003 0.000 0.297 468 T C -0.182 174.526 174.700 0.013 0.000 1.029 468 T CA -0.311 61.790 62.100 0.002 0.000 1.104 468 T CB 0.613 69.486 68.868 0.008 0.000 0.964 468 T HN 0.140 nan 8.240 nan 0.000 0.532 469 I N 1.306 121.880 120.570 0.006 0.000 2.577 469 I HA 0.538 4.706 4.170 -0.003 0.000 0.305 469 I C 1.022 177.153 176.117 0.024 0.000 0.986 469 I CA -0.372 60.935 61.300 0.012 0.000 1.189 469 I CB 1.224 39.227 38.000 0.005 0.000 1.355 469 I HN 0.738 nan 8.210 nan 0.000 0.476 470 G N 4.232 113.050 108.800 0.030 0.000 2.451 470 G HA2 0.650 4.608 3.960 -0.003 0.000 0.303 470 G HA3 0.650 4.608 3.960 -0.003 0.000 0.303 470 G C -0.480 174.451 174.900 0.052 0.000 1.166 470 G CA -0.549 44.578 45.100 0.046 0.000 0.884 470 G HN 0.486 nan 8.290 nan 0.000 0.514 471 I N 0.860 121.467 120.570 0.062 0.000 2.331 471 I HA 0.229 4.397 4.170 -0.003 0.000 0.292 471 I C -0.323 175.866 176.117 0.120 0.000 0.998 471 I CA -0.584 60.756 61.300 0.067 0.000 1.267 471 I CB 1.367 39.391 38.000 0.039 0.000 1.386 471 I HN 0.492 nan 8.210 nan 0.000 0.476 472 H N 8.148 127.213 119.070 -0.008 0.000 2.600 472 H HA 0.603 5.157 4.556 -0.003 0.000 0.357 472 H C -2.586 172.734 175.328 -0.013 0.000 1.106 472 H CA -2.070 53.971 56.048 -0.013 0.000 1.193 472 H CB 1.868 31.624 29.762 -0.009 0.000 1.594 472 H HN 0.312 nan 8.280 nan 0.000 0.526 473 P HA 0.439 nan 4.420 nan 0.000 0.304 473 P C -1.482 175.833 177.300 0.025 0.000 1.366 473 P CA -0.576 62.514 63.100 -0.016 0.000 0.859 473 P CB 1.566 33.113 31.700 -0.256 0.000 0.961 474 V N 2.575 122.530 119.914 0.068 0.000 2.969 474 V HA 0.052 4.170 4.120 -0.003 0.000 0.304 474 V C 1.267 177.333 176.094 -0.048 0.000 1.192 474 V CA -0.578 61.724 62.300 0.003 0.000 0.962 474 V CB 1.714 33.548 31.823 0.018 0.000 1.045 474 V HN 0.687 nan 8.190 nan 0.000 0.428 475 C N 2.266 121.504 119.300 -0.103 0.000 2.413 475 C HA -0.155 4.303 4.460 -0.003 0.000 0.277 475 C C 2.855 177.674 174.990 -0.285 0.000 1.228 475 C CA 1.573 60.424 59.018 -0.278 0.000 1.731 475 C CB -1.103 26.492 27.740 -0.241 0.000 2.042 475 C HN 1.081 nan 8.230 nan 0.000 0.468 476 A N 1.501 124.292 122.820 -0.049 0.000 2.054 476 A HA -0.296 4.022 4.320 -0.003 0.000 0.223 476 A C 2.043 179.732 177.584 0.174 0.000 1.169 476 A CA 2.244 54.373 52.037 0.153 0.000 0.655 476 A CB -0.849 18.305 19.000 0.256 0.000 0.812 476 A HN 0.879 nan 8.150 nan 0.000 0.462 477 E N 0.454 120.679 120.200 0.043 0.000 2.209 477 E HA -0.212 4.136 4.350 -0.003 0.000 0.196 477 E C 1.556 178.158 176.600 0.002 0.000 0.993 477 E CA 1.442 57.876 56.400 0.058 0.000 0.819 477 E CB -0.775 28.941 29.700 0.026 0.000 0.745 477 E HN 0.627 nan 8.360 nan 0.000 0.477 478 I N 0.167 120.637 120.570 -0.168 0.000 2.399 478 I HA -0.215 3.953 4.170 -0.003 0.000 0.254 478 I C 1.853 177.885 176.117 -0.141 0.000 1.146 478 I CA 0.866 62.044 61.300 -0.203 0.000 1.412 478 I CB -1.559 36.233 38.000 -0.347 0.000 1.076 478 I HN -0.006 nan 8.210 nan 0.000 0.432 479 F N 1.886 121.819 119.950 -0.028 0.000 2.365 479 F HA -0.120 4.404 4.527 -0.004 0.000 0.300 479 F C 2.580 178.424 175.800 0.072 0.000 1.090 479 F CA 1.639 59.651 58.000 0.020 0.000 1.408 479 F CB -1.002 37.989 39.000 -0.015 0.000 1.060 479 F HN 0.275 nan 8.300 nan 0.000 0.534 480 T N -4.206 110.480 114.554 0.220 0.000 3.113 480 T HA -0.019 4.329 4.350 -0.003 0.000 0.256 480 T C 1.038 175.771 174.700 0.054 0.000 1.131 480 T CA 1.053 63.236 62.100 0.138 0.000 1.074 480 T CB -0.622 68.306 68.868 0.100 0.000 0.944 480 T HN 0.224 nan 8.240 nan 0.000 0.516 481 T N -0.188 114.381 114.554 0.026 0.000 3.823 481 T HA 0.419 4.767 4.350 -0.003 0.000 0.261 481 T C -0.190 174.496 174.700 -0.024 0.000 0.983 481 T CA -0.698 61.394 62.100 -0.013 0.000 1.151 481 T CB -0.706 68.149 68.868 -0.023 0.000 1.062 481 T HN 0.280 nan 8.240 nan 0.000 0.542 482 L N 2.930 124.137 121.223 -0.027 0.000 2.363 482 L HA 0.355 4.693 4.340 -0.003 0.000 0.286 482 L C 1.514 178.378 176.870 -0.010 0.000 1.106 482 L CA -0.226 54.611 54.840 -0.004 0.000 0.859 482 L CB 0.766 42.851 42.059 0.043 0.000 1.223 482 L HN 0.666 nan 8.230 nan 0.000 0.446 483 S N 1.896 117.631 115.700 0.059 0.000 2.539 483 S HA 0.106 4.574 4.470 -0.003 0.000 0.226 483 S C 0.511 175.240 174.600 0.215 0.000 1.054 483 S CA -0.268 57.989 58.200 0.095 0.000 0.910 483 S CB 0.489 63.714 63.200 0.042 0.000 0.818 483 S HN 0.238 nan 8.310 nan 0.000 0.490 484 V N 3.897 123.924 119.914 0.188 0.000 2.546 484 V HA 0.482 4.600 4.120 -0.003 0.000 0.284 484 V C 0.609 176.855 176.094 0.253 0.000 1.050 484 V CA -0.174 62.230 62.300 0.173 0.000 0.981 484 V CB 1.042 32.915 31.823 0.083 0.000 0.990 484 V HN 0.663 nan 8.190 nan 0.000 0.474 485 T N 1.414 116.050 114.554 0.136 0.000 2.943 485 T HA 0.425 4.773 4.350 -0.003 0.000 0.284 485 T C 0.810 175.517 174.700 0.011 0.000 1.015 485 T CA -0.818 61.269 62.100 -0.021 0.000 1.042 485 T CB 1.846 70.593 68.868 -0.201 0.000 1.055 485 T HN 0.520 nan 8.240 nan 0.000 0.500 486 K N 0.255 120.559 120.400 -0.161 0.000 2.002 486 K HA -0.106 4.212 4.320 -0.003 0.000 0.209 486 K C 2.445 178.999 176.600 -0.076 0.000 1.048 486 K CA 1.151 57.332 56.287 -0.175 0.000 0.930 486 K CB -0.210 32.092 32.500 -0.331 0.000 0.714 486 K HN 0.660 nan 8.250 nan 0.000 0.438 487 R N 0.592 121.027 120.500 -0.109 0.000 2.244 487 R HA -0.192 4.146 4.340 -0.003 0.000 0.252 487 R C 1.046 177.323 176.300 -0.038 0.000 1.177 487 R CA 2.082 58.138 56.100 -0.074 0.000 1.004 487 R CB 0.040 30.287 30.300 -0.089 0.000 0.873 487 R HN 0.300 nan 8.270 nan 0.000 0.469 488 S N -4.346 111.341 115.700 -0.020 0.000 2.506 488 S HA 0.103 4.571 4.470 -0.003 0.000 0.255 488 S C 0.561 175.168 174.600 0.012 0.000 0.976 488 S CA -0.129 58.069 58.200 -0.005 0.000 1.493 488 S CB 0.274 63.470 63.200 -0.008 0.000 1.241 488 S HN 0.268 nan 8.310 nan 0.000 0.655 489 G N 2.025 110.843 108.800 0.031 0.000 3.316 489 G HA2 0.494 4.452 3.960 -0.003 0.000 0.255 489 G HA3 0.494 4.452 3.960 -0.003 0.000 0.255 489 G C 1.090 176.011 174.900 0.034 0.000 0.880 489 G CA 0.139 45.266 45.100 0.044 0.000 1.956 489 G HN 0.756 nan 8.290 nan 0.000 0.634 490 G N 1.326 110.133 108.800 0.012 0.000 3.615 490 G HA2 -0.377 3.581 3.960 -0.003 0.000 0.463 490 G HA3 -0.377 3.581 3.960 -0.003 0.000 0.463 490 G C 0.560 175.443 174.900 -0.028 0.000 0.884 490 G CA 0.850 45.945 45.100 -0.008 0.000 0.733 490 G HN 0.603 nan 8.290 nan 0.000 1.300 491 D N 0.973 121.338 120.400 -0.057 0.000 2.256 491 D HA 0.315 4.953 4.640 -0.003 0.000 0.250 491 D C 1.358 177.574 176.300 -0.139 0.000 1.093 491 D CA -0.023 53.913 54.000 -0.108 0.000 0.882 491 D CB 0.774 41.511 40.800 -0.106 0.000 1.185 491 D HN 0.476 nan 8.370 nan 0.000 0.437 492 I N 0.657 121.091 120.570 -0.227 0.000 4.147 492 I HA 0.216 4.384 4.170 -0.003 0.000 0.329 492 I C -0.074 175.858 176.117 -0.307 0.000 1.424 492 I CA -0.408 60.743 61.300 -0.247 0.000 1.127 492 I CB 0.192 37.998 38.000 -0.323 0.000 1.128 492 I HN 0.101 nan 8.210 nan 0.000 0.417 493 L N 3.728 124.739 121.223 -0.353 0.000 2.356 493 L HA 0.397 4.735 4.340 -0.003 0.000 0.282 493 L C -0.381 176.359 176.870 -0.216 0.000 1.132 493 L CA 0.394 55.003 54.840 -0.386 0.000 0.923 493 L CB 0.119 41.949 42.059 -0.381 0.000 1.278 493 L HN 0.341 nan 8.230 nan 0.000 0.436 494 Q N 1.259 120.972 119.800 -0.146 0.000 2.295 494 Q HA 0.208 4.546 4.340 -0.003 0.000 0.259 494 Q C 0.459 176.443 176.000 -0.026 0.000 0.966 494 Q CA -0.298 55.458 55.803 -0.079 0.000 0.763 494 Q CB 2.346 31.052 28.738 -0.053 0.000 1.283 494 Q HN 0.585 nan 8.270 nan 0.000 0.445 495 S N 1.241 116.916 115.700 -0.042 0.000 2.368 495 S HA -0.145 4.323 4.470 -0.003 0.000 0.226 495 S C 0.988 175.673 174.600 0.143 0.000 1.044 495 S CA 1.308 59.515 58.200 0.012 0.000 1.062 495 S CB -0.170 63.030 63.200 0.001 0.000 0.931 495 S HN 0.994 nan 8.310 nan 0.000 0.440 496 G N 0.212 109.068 108.800 0.093 0.000 2.859 496 G HA2 -0.062 3.896 3.960 -0.003 0.000 0.251 496 G HA3 -0.062 3.896 3.960 -0.003 0.000 0.251 496 G C -0.495 174.467 174.900 0.103 0.000 0.978 496 G CA -0.605 44.558 45.100 0.104 0.000 1.270 496 G HN 0.661 nan 8.290 nan 0.000 0.601 497 C N 1.777 121.118 119.300 0.068 0.000 3.002 497 C HA 0.518 4.976 4.460 -0.003 0.000 0.248 497 C C 1.977 176.986 174.990 0.033 0.000 1.153 497 C CA -0.507 58.543 59.018 0.054 0.000 1.502 497 C CB -1.247 26.524 27.740 0.053 0.000 1.805 497 C HN 1.135 nan 8.230 nan 0.000 0.450 498 C N 0.502 119.817 119.300 0.025 0.000 2.541 498 C HA 0.686 5.144 4.460 -0.003 0.000 0.284 498 C C 1.180 176.172 174.990 0.004 0.000 1.341 498 C CA 0.740 59.764 59.018 0.011 0.000 1.732 498 C CB -1.078 26.665 27.740 0.005 0.000 2.126 498 C HN 1.198 nan 8.230 nan 0.000 0.505 499 G N 0.000 108.799 108.800 -0.001 0.000 5.446 499 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 499 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 499 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 499 G HN 0.000 nan 8.290 nan 0.000 0.925