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 2j3n_1_E DATA FIRST_RESID 10 DATA SEQUENCE SYDYDLIIIG GGSGGLAAAK EAAQYGKKVM VLDFVTPTPL GTRWGLGGTc DATA SEQUENCE VNVGcIPKKL MHQAALLGQA LQDSRNYGWK VEETVKHDWD RMIEAVQNHI DATA SEQUENCE GSLNWGYRVA LREKKVVYEN AYGQFIGPHR IKATNNKGKE KIYSAERFLI DATA SEQUENCE ATGERPRYLG IPGDKEYCIS SDDLFSLPYC PGKTLVVGAS YVALECAGFL DATA SEQUENCE AGIGLDVTVM VRSILLRGFD QDMANKIGEH MEEHGIKFIR QFVPIKVEQI DATA SEQUENCE EAGTPGRLRV VAQSTNSEEI IEGEYNTVML AIGRDACTRK IGLETVGVKI DATA SEQUENCE NEKTGKIPVT DEEQTNVPYI YAIGDILEDK VELTPVAIQA GRLLAQRLYA DATA SEQUENCE GSTVKCDYEN VPTTVFTPLE YGACGLSEEK AVEKFGEENI EVYHSYFWPL DATA SEQUENCE EWTIPSRDNN KCYAKIICNT KDNERVVGFH VLGPNAGEVT QGFAAALKCG DATA SEQUENCE LTKKQLDSTI GIHPVCAEVF TTLSVTKRSG ASILQAGCCG 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 0.000 174.495 174.600 -0.174 0.000 1.055 10 S CA 0.000 58.062 58.200 -0.230 0.000 1.107 10 S CB 0.000 63.019 63.200 -0.302 0.000 0.593 11 Y N 2.285 122.595 120.300 0.016 0.000 2.370 11 Y HA 0.646 5.196 4.550 0.000 0.000 0.377 11 Y C 1.268 177.163 175.900 -0.007 0.000 1.371 11 Y CA 0.114 58.242 58.100 0.047 0.000 1.756 11 Y CB 0.083 38.590 38.460 0.079 0.000 1.693 11 Y HN 0.614 nan 8.280 nan 0.000 0.595 12 D N -2.901 117.609 120.400 0.184 0.000 2.409 12 D HA 0.127 4.767 4.640 0.000 0.000 0.301 12 D C -1.193 174.838 176.300 -0.448 0.000 1.095 12 D CA 0.471 54.377 54.000 -0.157 0.000 0.929 12 D CB 0.451 41.187 40.800 -0.106 0.000 1.623 12 D HN 0.288 nan 8.370 nan 0.000 0.506 13 Y N 0.256 120.605 120.300 0.080 0.000 2.553 13 Y HA 0.287 4.838 4.550 0.000 0.000 0.347 13 Y C 0.663 176.503 175.900 -0.101 0.000 1.019 13 Y CA -1.099 56.985 58.100 -0.026 0.000 1.032 13 Y CB 1.577 39.980 38.460 -0.095 0.000 1.284 13 Y HN -0.306 nan 8.280 nan 0.000 0.466 14 D N 0.629 121.067 120.400 0.062 0.000 2.269 14 D HA -0.012 4.628 4.640 0.000 0.000 0.208 14 D C -0.669 175.592 176.300 -0.065 0.000 0.963 14 D CA 1.243 55.221 54.000 -0.037 0.000 0.864 14 D CB 0.463 41.218 40.800 -0.075 0.000 0.936 14 D HN 0.361 nan 8.370 nan 0.000 0.505 15 L N 0.606 121.778 121.223 -0.085 0.000 2.676 15 L HA 0.376 4.717 4.340 0.000 0.000 0.262 15 L C -1.789 174.923 176.870 -0.264 0.000 0.932 15 L CA -0.386 54.367 54.840 -0.144 0.000 0.932 15 L CB 1.648 43.701 42.059 -0.009 0.000 1.355 15 L HN -0.253 nan 8.230 nan 0.000 0.421 16 I N 5.983 126.263 120.570 -0.484 0.000 2.362 16 I HA 0.460 4.630 4.170 0.000 0.000 0.289 16 I C -0.472 175.482 176.117 -0.272 0.000 0.994 16 I CA -0.504 60.513 61.300 -0.472 0.000 1.158 16 I CB 1.609 39.231 38.000 -0.630 0.000 1.315 16 I HN 0.515 nan 8.210 nan 0.000 0.451 17 I N 7.196 127.659 120.570 -0.178 0.000 2.336 17 I HA 0.371 4.541 4.170 0.000 0.000 0.292 17 I C -0.202 175.874 176.117 -0.069 0.000 0.991 17 I CA -0.544 60.711 61.300 -0.076 0.000 1.227 17 I CB 1.489 39.451 38.000 -0.062 0.000 1.366 17 I HN 0.368 nan 8.210 nan 0.000 0.466 18 I N 5.850 126.399 120.570 -0.035 0.000 2.297 18 I HA 0.528 4.698 4.170 0.000 0.000 0.291 18 I C 0.507 176.592 176.117 -0.053 0.000 1.033 18 I CA -0.163 61.095 61.300 -0.070 0.000 1.253 18 I CB 0.975 38.911 38.000 -0.106 0.000 1.396 18 I HN 0.835 nan 8.210 nan 0.000 0.476 19 G N 3.720 112.487 108.800 -0.055 0.000 3.367 19 G HA2 0.011 3.971 3.960 0.000 0.000 0.686 19 G HA3 0.011 3.971 3.960 0.000 0.000 0.686 19 G C -0.091 174.788 174.900 -0.035 0.000 1.146 19 G CA -0.541 44.537 45.100 -0.036 0.000 0.913 19 G HN 0.989 nan 8.290 nan 0.000 0.554 20 G N 0.890 109.666 108.800 -0.039 0.000 4.420 20 G HA2 0.696 4.656 3.960 0.000 0.000 0.299 20 G HA3 0.696 4.656 3.960 0.000 0.000 0.299 20 G C 0.788 175.603 174.900 -0.142 0.000 1.343 20 G CA 0.841 45.884 45.100 -0.096 0.000 1.272 20 G HN 1.263 nan 8.290 nan 0.000 0.610 21 G N 0.009 108.748 108.800 -0.102 0.000 2.782 21 G HA2 0.390 4.351 3.960 0.000 0.000 0.201 21 G HA3 0.390 4.351 3.960 0.000 0.000 0.201 21 G C 1.222 176.041 174.900 -0.135 0.000 1.374 21 G CA 0.336 45.365 45.100 -0.117 0.000 1.039 21 G HN 0.169 nan 8.290 nan 0.000 0.576 22 S N -0.268 115.374 115.700 -0.097 0.000 2.359 22 S HA -0.153 4.317 4.470 0.000 0.000 0.223 22 S C 2.398 176.972 174.600 -0.043 0.000 1.039 22 S CA 2.027 60.184 58.200 -0.071 0.000 1.042 22 S CB -0.751 62.429 63.200 -0.033 0.000 0.915 22 S HN 0.765 nan 8.310 nan 0.000 0.439 23 G N 0.842 109.630 108.800 -0.021 0.000 2.424 23 G HA2 0.077 4.038 3.960 0.000 0.000 0.214 23 G HA3 0.077 4.038 3.960 0.000 0.000 0.214 23 G C 1.499 176.392 174.900 -0.012 0.000 1.202 23 G CA 0.834 45.932 45.100 -0.004 0.000 0.793 23 G HN 0.573 nan 8.290 nan 0.000 0.534 24 G N 1.307 110.095 108.800 -0.021 0.000 2.681 24 G HA2 -0.305 3.655 3.960 0.000 0.000 0.220 24 G HA3 -0.305 3.655 3.960 0.000 0.000 0.220 24 G C 1.831 176.707 174.900 -0.040 0.000 1.210 24 G CA 1.171 46.253 45.100 -0.029 0.000 0.783 24 G HN 0.406 nan 8.290 nan 0.000 0.609 25 L N 0.656 121.837 121.223 -0.069 0.000 2.079 25 L HA -0.084 4.256 4.340 0.000 0.000 0.210 25 L C 3.443 180.306 176.870 -0.011 0.000 1.081 25 L CA 1.063 55.866 54.840 -0.060 0.000 0.752 25 L CB -0.542 41.443 42.059 -0.122 0.000 0.896 25 L HN 0.349 nan 8.230 nan 0.000 0.433 26 A N 0.136 122.952 122.820 -0.006 0.000 1.902 26 A HA -0.135 4.185 4.320 0.000 0.000 0.217 26 A C 2.561 180.155 177.584 0.018 0.000 1.181 26 A CA 1.706 53.751 52.037 0.013 0.000 0.623 26 A CB -0.621 18.384 19.000 0.008 0.000 0.818 26 A HN 0.395 nan 8.150 nan 0.000 0.443 27 A N -0.062 122.766 122.820 0.013 0.000 1.873 27 A HA 0.180 4.500 4.320 0.000 0.000 0.215 27 A C 2.543 180.147 177.584 0.033 0.000 1.186 27 A CA 2.117 54.170 52.037 0.027 0.000 0.616 27 A CB -1.159 17.852 19.000 0.018 0.000 0.823 27 A HN 1.081 nan 8.150 nan 0.000 0.442 28 A N -0.212 122.612 122.820 0.005 0.000 1.892 28 A HA -0.233 4.088 4.320 0.000 0.000 0.218 28 A C 2.129 179.712 177.584 -0.002 0.000 1.188 28 A CA 2.073 54.104 52.037 -0.010 0.000 0.631 28 A CB -0.534 18.446 19.000 -0.033 0.000 0.822 28 A HN 0.541 nan 8.150 nan 0.000 0.447 29 K N -0.767 119.635 120.400 0.004 0.000 2.103 29 K HA -0.144 4.176 4.320 0.000 0.000 0.207 29 K C 2.000 178.592 176.600 -0.013 0.000 1.048 29 K CA 1.450 57.733 56.287 -0.005 0.000 0.930 29 K CB -0.088 32.415 32.500 0.004 0.000 0.716 29 K HN 0.467 nan 8.250 nan 0.000 0.444 30 E N 0.095 120.313 120.200 0.030 0.000 2.112 30 E HA -0.097 4.253 4.350 0.000 0.000 0.190 30 E C 1.984 178.694 176.600 0.182 0.000 0.979 30 E CA 0.796 57.244 56.400 0.079 0.000 0.814 30 E CB -0.009 29.784 29.700 0.154 0.000 0.762 30 E HN 0.280 nan 8.360 nan 0.000 0.460 31 A N 1.860 124.780 122.820 0.167 0.000 1.845 31 A HA -0.120 4.200 4.320 0.000 0.000 0.215 31 A C 2.475 180.070 177.584 0.018 0.000 1.195 31 A CA 2.195 54.324 52.037 0.154 0.000 0.616 31 A CB -0.813 18.223 19.000 0.059 0.000 0.832 31 A HN 0.265 nan 8.150 nan 0.000 0.443 32 A N -1.128 121.674 122.820 -0.031 0.000 1.948 32 A HA -0.274 4.046 4.320 0.000 0.000 0.220 32 A C 2.120 179.651 177.584 -0.089 0.000 1.177 32 A CA 2.288 54.289 52.037 -0.060 0.000 0.636 32 A CB -0.641 18.329 19.000 -0.050 0.000 0.815 32 A HN 0.587 nan 8.150 nan 0.000 0.449 33 Q N -1.348 118.360 119.800 -0.154 0.000 2.197 33 Q HA -0.186 4.154 4.340 0.000 0.000 0.207 33 Q C 0.488 176.248 176.000 -0.400 0.000 0.984 33 Q CA 1.739 57.350 55.803 -0.320 0.000 0.869 33 Q CB -0.412 28.027 28.738 -0.499 0.000 0.906 33 Q HN 0.785 nan 8.270 nan 0.000 0.426 34 Y N -1.008 119.276 120.300 -0.027 0.000 2.645 34 Y HA 0.364 4.914 4.550 0.000 0.000 0.307 34 Y C 1.137 176.995 175.900 -0.070 0.000 1.151 34 Y CA -0.056 58.029 58.100 -0.025 0.000 1.291 34 Y CB 0.263 38.739 38.460 0.025 0.000 1.135 34 Y HN 0.141 nan 8.280 nan 0.000 0.523 35 G N 0.619 109.423 108.800 0.006 0.000 2.273 35 G HA2 -0.269 3.692 3.960 0.000 0.000 0.280 35 G HA3 -0.269 3.692 3.960 0.000 0.000 0.280 35 G C 0.165 175.031 174.900 -0.055 0.000 1.047 35 G CA -0.105 44.985 45.100 -0.016 0.000 0.869 35 G HN 0.097 nan 8.290 nan 0.000 0.502 36 K N -0.284 120.045 120.400 -0.119 0.000 2.095 36 K HA 0.395 4.715 4.320 0.000 0.000 0.252 36 K C 0.442 176.985 176.600 -0.095 0.000 0.977 36 K CA -0.903 55.265 56.287 -0.198 0.000 0.900 36 K CB 1.328 33.538 32.500 -0.484 0.000 1.060 36 K HN 0.231 nan 8.250 nan 0.000 0.449 37 K N 2.159 122.533 120.400 -0.043 0.000 2.180 37 K HA 0.140 4.460 4.320 0.000 0.000 0.250 37 K C -0.647 176.004 176.600 0.084 0.000 1.135 37 K CA -0.241 56.092 56.287 0.077 0.000 1.037 37 K CB 0.280 32.862 32.500 0.138 0.000 1.624 37 K HN 0.280 nan 8.250 nan 0.000 0.382 38 V N 5.132 125.023 119.914 -0.040 0.000 2.532 38 V HA 0.448 4.568 4.120 0.000 0.000 0.295 38 V C -0.679 175.215 176.094 -0.333 0.000 1.041 38 V CA -0.763 61.441 62.300 -0.160 0.000 0.926 38 V CB 1.540 33.289 31.823 -0.123 0.000 0.992 38 V HN 0.793 nan 8.190 nan 0.000 0.457 39 M N 7.488 126.738 119.600 -0.584 0.000 2.022 39 M HA 0.501 4.981 4.480 0.000 0.000 0.298 39 M C -1.667 174.381 176.300 -0.420 0.000 0.909 39 M CA -0.456 54.415 55.300 -0.716 0.000 0.914 39 M CB 1.440 33.121 32.600 -1.532 0.000 1.486 39 M HN 0.508 nan 8.290 nan 0.000 0.415 40 V N 5.715 125.499 119.914 -0.217 0.000 2.686 40 V HA 0.360 4.480 4.120 0.000 0.000 0.295 40 V C 0.124 176.191 176.094 -0.045 0.000 1.055 40 V CA -0.241 61.997 62.300 -0.104 0.000 1.050 40 V CB 1.401 33.204 31.823 -0.033 0.000 0.984 40 V HN 0.778 nan 8.190 nan 0.000 0.482 41 L N 3.781 124.978 121.223 -0.044 0.000 2.362 41 L HA 0.679 5.019 4.340 0.000 0.000 0.271 41 L C -1.051 175.854 176.870 0.058 0.000 1.002 41 L CA -0.458 54.376 54.840 -0.010 0.000 0.818 41 L CB 2.068 44.075 42.059 -0.088 0.000 1.298 41 L HN 0.723 nan 8.230 nan 0.000 0.420 42 D N 1.825 122.321 120.400 0.159 0.000 2.861 42 D HA 0.465 5.105 4.640 0.000 0.000 0.216 42 D C -1.805 174.633 176.300 0.231 0.000 1.323 42 D CA -0.188 53.906 54.000 0.156 0.000 0.917 42 D CB 1.573 42.453 40.800 0.135 0.000 1.582 42 D HN 0.225 nan 8.370 nan 0.000 0.576 43 F N 3.525 123.464 119.950 -0.018 0.000 2.588 43 F HA 0.664 5.191 4.527 0.001 0.000 0.310 43 F C -1.442 174.333 175.800 -0.041 0.000 1.082 43 F CA -0.670 57.326 58.000 -0.006 0.000 0.929 43 F CB 1.992 41.024 39.000 0.054 0.000 1.254 43 F HN 0.141 nan 8.300 nan 0.000 0.455 44 V N 3.564 122.990 119.914 -0.813 0.000 2.304 44 V HA 0.243 4.364 4.120 0.000 0.000 0.278 44 V C -0.186 175.515 176.094 -0.655 0.000 1.018 44 V CA -0.711 61.194 62.300 -0.659 0.000 0.814 44 V CB 1.234 32.483 31.823 -0.957 0.000 1.021 44 V HN 0.834 nan 8.190 nan 0.000 0.440 45 T N 4.327 118.775 114.554 -0.175 0.000 2.817 45 T HA 0.294 4.645 4.350 0.000 0.000 0.295 45 T C -2.061 172.544 174.700 -0.158 0.000 0.958 45 T CA -1.050 61.047 62.100 -0.005 0.000 1.157 45 T CB 0.600 69.567 68.868 0.166 0.000 0.898 45 T HN 0.390 nan 8.240 nan 0.000 0.536 46 P HA 0.069 nan 4.420 nan 0.000 0.266 46 P C 0.561 177.828 177.300 -0.055 0.000 1.186 46 P CA -0.017 62.993 63.100 -0.149 0.000 0.767 46 P CB 0.259 31.909 31.700 -0.083 0.000 0.820 47 T N 0.622 115.171 114.554 -0.009 0.000 2.813 47 T HA 0.172 4.522 4.350 0.000 0.000 0.297 47 T C -1.723 173.012 174.700 0.058 0.000 1.036 47 T CA -1.341 60.813 62.100 0.091 0.000 1.044 47 T CB -0.120 68.858 68.868 0.183 0.000 0.993 47 T HN 0.177 nan 8.240 nan 0.000 0.535 48 P HA -0.095 nan 4.420 nan 0.000 0.215 48 P C 1.648 178.951 177.300 0.005 0.000 1.163 48 P CA 0.893 63.978 63.100 -0.025 0.000 0.894 48 P CB -0.079 31.546 31.700 -0.125 0.000 0.791 49 L N -3.059 118.200 121.223 0.061 0.000 2.275 49 L HA 0.080 4.420 4.340 0.000 0.000 0.215 49 L C 1.781 178.688 176.870 0.061 0.000 1.119 49 L CA 2.149 57.028 54.840 0.064 0.000 0.790 49 L CB -1.763 40.361 42.059 0.108 0.000 0.919 49 L HN 0.270 nan 8.230 nan 0.000 0.443 50 G N -1.052 107.784 108.800 0.060 0.000 2.227 50 G HA2 -0.188 3.772 3.960 0.000 0.000 0.168 50 G HA3 -0.188 3.772 3.960 0.000 0.000 0.168 50 G C 0.365 175.298 174.900 0.054 0.000 1.006 50 G CA 0.099 45.226 45.100 0.045 0.000 0.684 50 G HN 0.281 nan 8.290 nan 0.000 0.489 51 T N 1.282 115.896 114.554 0.099 0.000 2.860 51 T HA 0.672 5.022 4.350 0.000 0.000 0.299 51 T C 0.537 175.271 174.700 0.057 0.000 1.045 51 T CA 0.722 62.910 62.100 0.147 0.000 1.071 51 T CB 1.155 70.180 68.868 0.262 0.000 0.985 51 T HN 0.915 nan 8.240 nan 0.000 0.537 52 R N -0.338 120.206 120.500 0.073 0.000 2.921 52 R HA 0.723 5.063 4.340 0.000 0.000 0.268 52 R C -1.918 174.424 176.300 0.070 0.000 1.008 52 R CA -1.317 54.583 56.100 -0.334 0.000 0.876 52 R CB 1.099 31.159 30.300 -0.400 0.000 1.395 52 R HN 0.748 nan 8.270 nan 0.000 0.443 53 W N -1.835 119.422 121.300 -0.072 0.000 2.882 53 W HA 0.706 5.366 4.660 0.000 0.000 0.382 53 W C -0.556 175.892 176.519 -0.118 0.000 1.143 53 W CA -0.797 56.502 57.345 -0.076 0.000 1.155 53 W CB -0.203 29.228 29.460 -0.048 0.000 1.466 53 W HN 0.825 nan 8.180 nan 0.000 0.570 54 G N 0.830 109.729 108.800 0.165 0.000 2.485 54 G HA2 0.378 4.338 3.960 0.000 0.000 0.260 54 G HA3 0.378 4.338 3.960 0.000 0.000 0.260 54 G C -0.738 174.183 174.900 0.035 0.000 1.459 54 G CA -0.702 44.396 45.100 -0.003 0.000 1.060 54 G HN 0.690 nan 8.290 nan 0.000 0.546 55 L N -0.217 120.958 121.223 -0.080 0.000 2.453 55 L HA 0.521 4.861 4.340 0.000 0.000 0.261 55 L C 1.389 178.167 176.870 -0.154 0.000 1.179 55 L CA 1.693 56.445 54.840 -0.146 0.000 0.813 55 L CB 0.885 42.750 42.059 -0.323 0.000 1.110 55 L HN 1.074 nan 8.230 nan 0.000 0.466 56 G N 1.488 110.129 108.800 -0.265 0.000 3.180 56 G HA2 0.165 4.125 3.960 0.000 0.000 0.197 56 G HA3 0.165 4.125 3.960 0.000 0.000 0.197 56 G C 0.438 175.155 174.900 -0.304 0.000 1.149 56 G CA 0.118 44.964 45.100 -0.424 0.000 0.847 56 G HN 1.745 nan 8.290 nan 0.000 0.469 57 G N -1.572 107.165 108.800 -0.106 0.000 2.479 57 G HA2 0.323 4.283 3.960 0.000 0.000 0.686 57 G HA3 0.323 4.283 3.960 0.000 0.000 0.686 57 G C 0.567 175.443 174.900 -0.039 0.000 1.295 57 G CA 0.560 45.635 45.100 -0.043 0.000 0.922 57 G HN 1.128 nan 8.290 nan 0.000 0.582 58 T N -0.477 114.079 114.554 0.003 0.000 2.685 58 T HA -0.297 4.053 4.350 0.000 0.000 0.268 58 T C 2.513 177.131 174.700 -0.136 0.000 1.034 58 T CA 2.956 65.032 62.100 -0.040 0.000 1.149 58 T CB -0.494 68.393 68.868 0.032 0.000 0.860 58 T HN 1.144 nan 8.240 nan 0.000 0.449 59 c N 0.992 119.529 118.600 -0.104 0.000 2.466 59 c HA 0.000 4.571 4.570 0.000 0.000 0.278 59 c C 2.756 176.741 174.090 -0.175 0.000 1.288 59 c CA 0.553 56.810 56.329 -0.119 0.000 1.722 59 c CB -1.190 41.280 42.510 -0.067 0.000 2.017 59 c HN 0.425 nan 8.230 nan 0.000 0.488 60 V N 2.249 122.066 119.914 -0.161 0.000 2.407 60 V HA -0.169 3.951 4.120 0.000 0.000 0.248 60 V C 2.179 178.148 176.094 -0.208 0.000 1.055 60 V CA 2.396 64.614 62.300 -0.137 0.000 1.049 60 V CB -0.747 31.006 31.823 -0.117 0.000 0.662 60 V HN 0.617 nan 8.190 nan 0.000 0.455 61 N N 0.394 118.893 118.700 -0.336 0.000 2.511 61 N HA 0.021 4.761 4.740 0.000 0.000 0.190 61 N C 1.371 176.530 175.510 -0.584 0.000 1.037 61 N CA 1.637 54.383 53.050 -0.507 0.000 0.895 61 N CB 0.697 38.636 38.487 -0.913 0.000 1.149 61 N HN 0.543 nan 8.380 nan 0.000 0.437 62 V N -2.479 117.059 119.914 -0.627 0.000 3.166 62 V HA 0.602 4.722 4.120 0.000 0.000 0.332 62 V C 0.721 176.692 176.094 -0.206 0.000 1.434 62 V CA -0.178 61.928 62.300 -0.324 0.000 1.121 62 V CB 0.437 32.003 31.823 -0.428 0.000 1.062 62 V HN 0.149 nan 8.190 nan 0.000 0.489 63 G N 0.055 108.644 108.800 -0.353 0.000 3.306 63 G HA2 0.183 4.144 3.960 0.000 0.000 0.202 63 G HA3 0.183 4.144 3.960 0.000 0.000 0.202 63 G C 1.066 175.789 174.900 -0.294 0.000 1.673 63 G CA 0.688 45.666 45.100 -0.203 0.000 0.776 63 G HN 0.348 nan 8.290 nan 0.000 0.740 64 c N 0.926 119.429 118.600 -0.162 0.000 2.550 64 c HA -0.065 4.505 4.570 0.000 0.000 0.287 64 c C 2.753 176.681 174.090 -0.271 0.000 1.210 64 c CA 0.700 56.938 56.329 -0.151 0.000 1.776 64 c CB -1.461 40.995 42.510 -0.090 0.000 2.032 64 c HN 0.447 nan 8.230 nan 0.000 0.439 65 I N 2.934 123.353 120.570 -0.252 0.000 2.132 65 I HA -0.228 3.942 4.170 0.000 0.000 0.238 65 I C 0.193 176.086 176.117 -0.373 0.000 1.012 65 I CA 2.509 63.647 61.300 -0.271 0.000 1.288 65 I CB -2.988 34.901 38.000 -0.185 0.000 0.997 65 I HN 0.324 nan 8.210 nan 0.000 0.402 66 P HA -0.207 nan 4.420 nan 0.000 0.215 66 P C 1.706 178.641 177.300 -0.610 0.000 1.153 66 P CA 1.708 64.436 63.100 -0.621 0.000 0.853 66 P CB -0.175 30.941 31.700 -0.975 0.000 0.788 67 K N 1.174 121.173 120.400 -0.668 0.000 1.991 67 K HA -0.207 4.113 4.320 0.000 0.000 0.212 67 K C 2.213 178.715 176.600 -0.163 0.000 1.049 67 K CA 2.077 58.244 56.287 -0.201 0.000 0.932 67 K CB -0.707 31.778 32.500 -0.025 0.000 0.717 67 K HN -0.123 nan 8.250 nan 0.000 0.441 68 K N 1.021 121.271 120.400 -0.250 0.000 2.063 68 K HA -0.072 4.248 4.320 0.000 0.000 0.208 68 K C 2.332 178.792 176.600 -0.232 0.000 1.048 68 K CA 1.329 57.443 56.287 -0.289 0.000 0.928 68 K CB -0.382 31.852 32.500 -0.442 0.000 0.713 68 K HN 0.230 nan 8.250 nan 0.000 0.442 69 L N -0.097 120.949 121.223 -0.295 0.000 1.989 69 L HA -0.219 4.121 4.340 0.000 0.000 0.211 69 L C 2.578 179.264 176.870 -0.307 0.000 1.071 69 L CA 1.780 56.444 54.840 -0.294 0.000 0.749 69 L CB -0.394 41.477 42.059 -0.313 0.000 0.890 69 L HN 0.295 nan 8.230 nan 0.000 0.431 70 M N -1.416 117.933 119.600 -0.419 0.000 2.213 70 M HA -0.227 4.253 4.480 0.000 0.000 0.263 70 M C 2.334 178.370 176.300 -0.441 0.000 1.062 70 M CA 1.501 56.444 55.300 -0.595 0.000 1.105 70 M CB -0.724 31.169 32.600 -1.178 0.000 1.385 70 M HN 0.300 nan 8.290 nan 0.000 0.417 71 H N 0.450 119.313 119.070 -0.345 0.000 2.421 71 H HA -0.189 4.367 4.556 0.001 0.000 0.298 71 H C 1.974 177.270 175.328 -0.053 0.000 1.087 71 H CA 2.017 58.042 56.048 -0.037 0.000 1.330 71 H CB -0.088 29.718 29.762 0.074 0.000 1.388 71 H HN 0.312 nan 8.280 nan 0.000 0.526 72 Q N 0.271 119.896 119.800 -0.292 0.000 2.224 72 Q HA 0.028 4.368 4.340 0.000 0.000 0.203 72 Q C 2.269 178.137 176.000 -0.221 0.000 0.970 72 Q CA 1.481 57.111 55.803 -0.288 0.000 0.865 72 Q CB -0.526 28.082 28.738 -0.216 0.000 0.922 72 Q HN 0.542 nan 8.270 nan 0.000 0.445 73 A N 0.251 122.949 122.820 -0.204 0.000 1.898 73 A HA 0.018 4.338 4.320 0.000 0.000 0.216 73 A C 2.289 179.784 177.584 -0.148 0.000 1.181 73 A CA 1.643 53.585 52.037 -0.159 0.000 0.620 73 A CB -1.118 17.776 19.000 -0.178 0.000 0.819 73 A HN 0.515 nan 8.150 nan 0.000 0.442 74 A N -0.309 122.433 122.820 -0.130 0.000 1.930 74 A HA 0.000 4.320 4.320 0.000 0.000 0.217 74 A C 2.176 179.708 177.584 -0.087 0.000 1.175 74 A CA 1.393 53.391 52.037 -0.065 0.000 0.627 74 A CB -0.545 18.496 19.000 0.069 0.000 0.815 74 A HN 0.464 nan 8.150 nan 0.000 0.443 75 L N -1.055 120.072 121.223 -0.161 0.000 2.017 75 L HA -0.164 4.176 4.340 0.000 0.000 0.208 75 L C 2.479 179.289 176.870 -0.100 0.000 1.073 75 L CA 0.745 55.500 54.840 -0.142 0.000 0.745 75 L CB -0.532 41.398 42.059 -0.216 0.000 0.894 75 L HN 0.285 nan 8.230 nan 0.000 0.432 76 L N 0.320 121.478 121.223 -0.109 0.000 2.043 76 L HA -0.160 4.180 4.340 0.000 0.000 0.212 76 L C 2.596 179.427 176.870 -0.064 0.000 1.075 76 L CA 2.134 56.922 54.840 -0.087 0.000 0.752 76 L CB -1.816 40.192 42.059 -0.085 0.000 0.891 76 L HN 0.242 nan 8.230 nan 0.000 0.432 77 G N -1.447 107.320 108.800 -0.055 0.000 2.446 77 G HA2 -0.388 3.573 3.960 0.000 0.000 0.217 77 G HA3 -0.388 3.573 3.960 0.000 0.000 0.217 77 G C 1.494 176.377 174.900 -0.029 0.000 1.168 77 G CA 0.984 46.066 45.100 -0.030 0.000 0.771 77 G HN 0.444 nan 8.290 nan 0.000 0.551 78 Q N 0.913 120.688 119.800 -0.042 0.000 2.135 78 Q HA 0.058 4.398 4.340 0.000 0.000 0.204 78 Q C 2.589 178.562 176.000 -0.045 0.000 0.981 78 Q CA 2.132 57.907 55.803 -0.046 0.000 0.856 78 Q CB -0.672 28.026 28.738 -0.067 0.000 0.902 78 Q HN 0.387 nan 8.270 nan 0.000 0.425 79 A N 0.274 123.062 122.820 -0.053 0.000 1.902 79 A HA -0.142 4.178 4.320 0.000 0.000 0.217 79 A C 2.129 179.683 177.584 -0.050 0.000 1.181 79 A CA 1.478 53.479 52.037 -0.060 0.000 0.623 79 A CB -0.859 18.088 19.000 -0.088 0.000 0.818 79 A HN 0.477 nan 8.150 nan 0.000 0.443 80 L N -0.476 120.720 121.223 -0.045 0.000 2.129 80 L HA -0.283 4.057 4.340 0.000 0.000 0.212 80 L C 2.900 179.780 176.870 0.016 0.000 1.087 80 L CA 1.417 56.241 54.840 -0.026 0.000 0.757 80 L CB -0.467 41.585 42.059 -0.013 0.000 0.896 80 L HN 0.461 nan 8.230 nan 0.000 0.434 81 Q N -0.372 119.438 119.800 0.017 0.000 2.049 81 Q HA -0.159 4.181 4.340 0.000 0.000 0.198 81 Q C 1.815 177.858 176.000 0.072 0.000 0.971 81 Q CA 1.327 57.153 55.803 0.038 0.000 0.833 81 Q CB -0.249 28.500 28.738 0.018 0.000 0.896 81 Q HN 0.556 nan 8.270 nan 0.000 0.434 82 D N 1.011 121.452 120.400 0.070 0.000 2.084 82 D HA -0.136 4.504 4.640 0.000 0.000 0.194 82 D C 2.086 178.544 176.300 0.263 0.000 0.990 82 D CA 1.779 55.872 54.000 0.156 0.000 0.826 82 D CB -0.427 40.445 40.800 0.120 0.000 0.971 82 D HN 0.230 nan 8.370 nan 0.000 0.453 83 S N 1.490 117.296 115.700 0.176 0.000 2.406 83 S HA -0.389 4.082 4.470 0.000 0.000 0.242 83 S C 1.991 176.858 174.600 0.445 0.000 1.079 83 S CA 2.148 60.519 58.200 0.284 0.000 1.133 83 S CB -0.698 62.527 63.200 0.041 0.000 1.005 83 S HN 0.131 nan 8.310 nan 0.000 0.443 84 R N 2.453 123.117 120.500 0.274 0.000 2.134 84 R HA -0.179 4.162 4.340 0.000 0.000 0.248 84 R C 1.789 178.195 176.300 0.177 0.000 1.143 84 R CA 2.540 58.764 56.100 0.208 0.000 0.957 84 R CB -1.245 29.133 30.300 0.129 0.000 0.867 84 R HN 0.701 nan 8.270 nan 0.000 0.441 85 N N -1.499 117.310 118.700 0.181 0.000 2.250 85 N HA -0.074 4.667 4.740 0.000 0.000 0.181 85 N C 1.026 176.534 175.510 -0.004 0.000 1.017 85 N CA 1.240 54.326 53.050 0.060 0.000 0.866 85 N CB -0.154 38.331 38.487 -0.004 0.000 0.985 85 N HN 0.295 nan 8.380 nan 0.000 0.429 86 Y N -0.171 120.202 120.300 0.122 0.000 2.632 86 Y HA 0.119 4.668 4.550 -0.000 0.000 0.301 86 Y C 1.510 177.404 175.900 -0.010 0.000 1.172 86 Y CA 0.520 58.684 58.100 0.106 0.000 1.328 86 Y CB 0.047 38.644 38.460 0.228 0.000 1.016 86 Y HN 0.145 nan 8.280 nan 0.000 0.529 87 G N -1.858 106.989 108.800 0.079 0.000 2.141 87 G HA2 -0.231 3.729 3.960 0.000 0.000 0.164 87 G HA3 -0.231 3.729 3.960 0.000 0.000 0.164 87 G C -0.565 174.198 174.900 -0.228 0.000 1.009 87 G CA -0.727 44.311 45.100 -0.105 0.000 0.677 87 G HN 0.246 nan 8.290 nan 0.000 0.508 88 W N 1.314 122.657 121.300 0.072 0.000 2.338 88 W HA 0.614 5.275 4.660 0.001 0.000 0.307 88 W C 0.740 177.281 176.519 0.037 0.000 1.167 88 W CA -0.781 56.594 57.345 0.050 0.000 1.208 88 W CB 0.887 30.377 29.460 0.049 0.000 1.228 88 W HN -0.008 nan 8.180 nan 0.000 0.499 89 K N 3.334 123.854 120.400 0.201 0.000 2.150 89 K HA 0.322 4.642 4.320 0.000 0.000 0.261 89 K C -0.530 176.161 176.600 0.152 0.000 1.127 89 K CA -0.229 56.136 56.287 0.129 0.000 0.989 89 K CB 0.157 32.699 32.500 0.070 0.000 1.475 89 K HN 0.200 nan 8.250 nan 0.000 0.391 90 V N 1.127 121.129 119.914 0.146 0.000 2.960 90 V HA 0.180 4.300 4.120 0.000 0.000 0.315 90 V C 0.349 176.490 176.094 0.077 0.000 1.087 90 V CA -1.096 61.270 62.300 0.111 0.000 0.982 90 V CB 2.015 33.903 31.823 0.109 0.000 1.039 90 V HN 0.610 nan 8.190 nan 0.000 0.437 91 E N 1.685 121.919 120.200 0.058 0.000 2.418 91 E HA -0.006 4.344 4.350 0.000 0.000 0.261 91 E C 0.759 177.387 176.600 0.046 0.000 1.070 91 E CA 0.152 56.579 56.400 0.046 0.000 0.931 91 E CB 0.848 30.571 29.700 0.038 0.000 0.954 91 E HN 0.753 nan 8.360 nan 0.000 0.439 92 E N 1.185 121.409 120.200 0.040 0.000 2.072 92 E HA -0.086 4.265 4.350 0.000 0.000 0.191 92 E C -0.079 176.543 176.600 0.036 0.000 0.985 92 E CA 1.122 57.545 56.400 0.038 0.000 0.801 92 E CB 0.245 29.964 29.700 0.032 0.000 0.750 92 E HN 0.395 nan 8.360 nan 0.000 0.452 93 T N 0.945 115.519 114.554 0.035 0.000 3.317 93 T HA 0.191 4.541 4.350 0.000 0.000 0.361 93 T C -0.404 174.321 174.700 0.041 0.000 1.499 93 T CA -0.305 61.816 62.100 0.037 0.000 1.529 93 T CB 1.264 70.153 68.868 0.034 0.000 0.997 93 T HN -0.081 nan 8.240 nan 0.000 0.624 94 V N 4.330 124.269 119.914 0.043 0.000 2.450 94 V HA 0.192 4.313 4.120 0.000 0.000 0.281 94 V C 0.544 176.676 176.094 0.064 0.000 1.019 94 V CA -0.174 62.153 62.300 0.046 0.000 1.062 94 V CB -0.116 31.731 31.823 0.041 0.000 0.979 94 V HN 0.507 nan 8.190 nan 0.000 0.477 95 K N 5.053 125.490 120.400 0.061 0.000 2.187 95 K HA 0.179 4.499 4.320 0.000 0.000 0.247 95 K C -0.495 176.174 176.600 0.114 0.000 1.019 95 K CA -0.224 56.112 56.287 0.081 0.000 0.893 95 K CB 0.539 33.073 32.500 0.056 0.000 1.025 95 K HN 0.953 nan 8.250 nan 0.000 0.500 96 H N -0.109 118.992 119.070 0.052 0.000 2.589 96 H HA 0.167 4.724 4.556 0.000 0.000 0.351 96 H C -1.645 173.735 175.328 0.085 0.000 1.074 96 H CA -0.756 55.327 56.048 0.058 0.000 1.203 96 H CB 1.433 31.238 29.762 0.071 0.000 1.558 96 H HN 0.556 nan 8.280 nan 0.000 0.522 97 D N 4.675 124.706 120.400 -0.614 0.000 2.454 97 D HA -0.016 4.625 4.640 0.000 0.000 0.225 97 D C 0.744 176.869 176.300 -0.292 0.000 1.081 97 D CA -0.729 53.097 54.000 -0.290 0.000 0.864 97 D CB 0.205 40.902 40.800 -0.171 0.000 1.040 97 D HN 0.638 nan 8.370 nan 0.000 0.517 98 W N 4.390 125.631 121.300 -0.099 0.000 2.331 98 W HA -0.179 4.481 4.660 0.000 0.000 0.291 98 W C 0.208 176.733 176.519 0.011 0.000 1.214 98 W CA 1.125 58.504 57.345 0.058 0.000 1.228 98 W CB 0.129 29.655 29.460 0.109 0.000 1.135 98 W HN 0.432 nan 8.180 nan 0.000 0.537 99 D N -0.120 120.375 120.400 0.159 0.000 2.194 99 D HA -0.125 4.515 4.640 0.000 0.000 0.204 99 D C 2.212 178.476 176.300 -0.060 0.000 0.964 99 D CA 1.070 55.120 54.000 0.084 0.000 0.846 99 D CB -0.267 40.626 40.800 0.155 0.000 0.962 99 D HN 0.225 nan 8.370 nan 0.000 0.490 100 R N 0.090 120.533 120.500 -0.094 0.000 2.148 100 R HA -0.012 4.329 4.340 0.000 0.000 0.223 100 R C 2.178 178.393 176.300 -0.142 0.000 1.088 100 R CA 0.545 56.583 56.100 -0.104 0.000 0.985 100 R CB -0.035 30.200 30.300 -0.109 0.000 0.880 100 R HN 0.151 nan 8.270 nan 0.000 0.451 101 M N 0.165 119.637 119.600 -0.214 0.000 2.081 101 M HA -0.131 4.350 4.480 0.000 0.000 0.261 101 M C 1.595 177.727 176.300 -0.281 0.000 1.075 101 M CA 1.473 56.630 55.300 -0.238 0.000 1.133 101 M CB 0.025 32.470 32.600 -0.258 0.000 1.330 101 M HN 0.065 nan 8.290 nan 0.000 0.414 102 I N 0.953 121.277 120.570 -0.410 0.000 2.185 102 I HA -0.323 3.848 4.170 0.000 0.000 0.246 102 I C 2.318 178.354 176.117 -0.135 0.000 1.088 102 I CA 1.890 63.006 61.300 -0.306 0.000 1.347 102 I CB -1.771 36.072 38.000 -0.262 0.000 1.041 102 I HN 0.573 nan 8.210 nan 0.000 0.415 103 E N 1.050 121.190 120.200 -0.100 0.000 2.001 103 E HA -0.208 4.143 4.350 0.000 0.000 0.195 103 E C 2.348 178.921 176.600 -0.045 0.000 1.002 103 E CA 1.513 57.887 56.400 -0.043 0.000 0.819 103 E CB -0.070 29.613 29.700 -0.028 0.000 0.769 103 E HN 0.363 nan 8.360 nan 0.000 0.454 104 A N 1.058 123.840 122.820 -0.063 0.000 1.909 104 A HA -0.272 4.048 4.320 0.000 0.000 0.221 104 A C 2.507 180.066 177.584 -0.041 0.000 1.223 104 A CA 2.197 54.203 52.037 -0.052 0.000 0.658 104 A CB -1.417 17.538 19.000 -0.075 0.000 0.831 104 A HN 0.348 nan 8.150 nan 0.000 0.462 105 V N -0.185 119.678 119.914 -0.084 0.000 2.287 105 V HA -0.305 3.815 4.120 0.000 0.000 0.248 105 V C 2.668 178.752 176.094 -0.016 0.000 1.053 105 V CA 2.744 64.995 62.300 -0.083 0.000 1.027 105 V CB -0.649 31.087 31.823 -0.144 0.000 0.646 105 V HN 0.678 nan 8.190 nan 0.000 0.447 106 Q N 0.229 120.021 119.800 -0.014 0.000 2.061 106 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 106 Q C 1.976 177.997 176.000 0.035 0.000 0.984 106 Q CA 1.784 57.595 55.803 0.014 0.000 0.846 106 Q CB -1.028 27.724 28.738 0.022 0.000 0.902 106 Q HN 0.704 nan 8.270 nan 0.000 0.421 107 N N 0.434 119.156 118.700 0.036 0.000 2.586 107 N HA -0.170 4.571 4.740 0.000 0.000 0.191 107 N C 1.429 176.962 175.510 0.039 0.000 1.085 107 N CA 0.827 53.901 53.050 0.041 0.000 0.921 107 N CB -0.143 38.363 38.487 0.031 0.000 0.954 107 N HN 0.415 nan 8.380 nan 0.000 0.448 108 H N 0.262 119.318 119.070 -0.022 0.000 2.545 108 H HA 0.245 4.801 4.556 0.000 0.000 0.283 108 H C 2.047 177.360 175.328 -0.024 0.000 0.997 108 H CA -0.089 55.941 56.048 -0.030 0.000 1.269 108 H CB 0.392 30.117 29.762 -0.061 0.000 1.451 108 H HN 0.030 nan 8.280 nan 0.000 0.508 109 I N 0.611 121.230 120.570 0.082 0.000 2.127 109 I HA -0.214 3.956 4.170 0.000 0.000 0.241 109 I C 2.818 178.926 176.117 -0.016 0.000 1.075 109 I CA 1.440 62.758 61.300 0.030 0.000 1.334 109 I CB -0.602 37.393 38.000 -0.007 0.000 1.040 109 I HN 0.276 nan 8.210 nan 0.000 0.405 110 G N -0.346 108.450 108.800 -0.008 0.000 2.446 110 G HA2 -0.338 3.622 3.960 0.000 0.000 0.217 110 G HA3 -0.338 3.622 3.960 0.000 0.000 0.217 110 G C 1.771 176.700 174.900 0.048 0.000 1.168 110 G CA 1.150 46.248 45.100 -0.004 0.000 0.771 110 G HN 0.401 nan 8.290 nan 0.000 0.551 111 S N -0.051 115.650 115.700 0.002 0.000 2.374 111 S HA -0.076 4.395 4.470 0.000 0.000 0.227 111 S C 2.439 177.017 174.600 -0.036 0.000 1.037 111 S CA 1.387 59.577 58.200 -0.017 0.000 1.024 111 S CB -0.288 62.788 63.200 -0.206 0.000 0.861 111 S HN 0.344 nan 8.310 nan 0.000 0.456 112 L N 0.957 122.111 121.223 -0.115 0.000 2.027 112 L HA -0.120 4.220 4.340 0.000 0.000 0.206 112 L C 2.360 179.298 176.870 0.112 0.000 1.074 112 L CA 1.656 56.477 54.840 -0.032 0.000 0.745 112 L CB -0.999 41.085 42.059 0.042 0.000 0.898 112 L HN 0.429 nan 8.230 nan 0.000 0.433 113 N N -0.764 117.959 118.700 0.039 0.000 2.027 113 N HA -0.279 4.462 4.740 0.000 0.000 0.200 113 N C 1.584 177.065 175.510 -0.048 0.000 1.042 113 N CA 2.235 55.255 53.050 -0.050 0.000 0.871 113 N CB -0.298 38.045 38.487 -0.241 0.000 1.063 113 N HN 0.228 nan 8.380 nan 0.000 0.438 114 W N 0.704 122.022 121.300 0.030 0.000 2.260 114 W HA -0.161 4.499 4.660 0.000 0.000 0.326 114 W C 2.751 179.259 176.519 -0.018 0.000 1.229 114 W CA 1.222 58.571 57.345 0.007 0.000 1.190 114 W CB -1.228 28.221 29.460 -0.018 0.000 1.177 114 W HN 0.191 nan 8.180 nan 0.000 0.457 115 G N -0.124 108.787 108.800 0.185 0.000 2.873 115 G HA2 -0.428 3.532 3.960 0.000 0.000 0.233 115 G HA3 -0.428 3.532 3.960 0.000 0.000 0.233 115 G C 1.073 175.926 174.900 -0.078 0.000 1.124 115 G CA 2.058 47.139 45.100 -0.030 0.000 0.747 115 G HN 0.300 nan 8.290 nan 0.000 0.644 116 Y N 0.090 120.381 120.300 -0.015 0.000 2.089 116 Y HA -0.053 4.497 4.550 0.000 0.000 0.282 116 Y C 3.048 178.903 175.900 -0.076 0.000 1.139 116 Y CA 1.697 59.756 58.100 -0.068 0.000 1.123 116 Y CB -0.630 37.758 38.460 -0.120 0.000 0.980 116 Y HN 0.084 nan 8.280 nan 0.000 0.493 117 R N 0.036 120.591 120.500 0.090 0.000 2.140 117 R HA -0.224 4.116 4.340 0.000 0.000 0.250 117 R C 2.042 178.409 176.300 0.112 0.000 1.150 117 R CA 2.144 58.274 56.100 0.050 0.000 0.966 117 R CB -0.694 29.708 30.300 0.170 0.000 0.869 117 R HN 0.245 nan 8.270 nan 0.000 0.445 118 V N 0.348 120.338 119.914 0.127 0.000 2.407 118 V HA -0.225 3.895 4.120 0.000 0.000 0.248 118 V C 2.404 178.517 176.094 0.033 0.000 1.055 118 V CA 1.887 64.235 62.300 0.080 0.000 1.049 118 V CB -0.652 31.205 31.823 0.056 0.000 0.662 118 V HN 0.501 nan 8.190 nan 0.000 0.455 119 A N -0.526 122.301 122.820 0.012 0.000 1.969 119 A HA -0.071 4.249 4.320 0.000 0.000 0.218 119 A C 2.214 179.807 177.584 0.014 0.000 1.169 119 A CA 1.333 53.367 52.037 -0.005 0.000 0.635 119 A CB -0.397 18.589 19.000 -0.023 0.000 0.810 119 A HN 0.488 nan 8.150 nan 0.000 0.445 120 L N -1.051 120.191 121.223 0.030 0.000 1.976 120 L HA -0.201 4.139 4.340 0.000 0.000 0.209 120 L C 2.818 179.709 176.870 0.036 0.000 1.071 120 L CA 1.945 56.802 54.840 0.028 0.000 0.746 120 L CB -0.494 41.584 42.059 0.032 0.000 0.890 120 L HN 0.474 nan 8.230 nan 0.000 0.432 121 R N 0.301 120.835 120.500 0.056 0.000 2.082 121 R HA -0.182 4.158 4.340 0.000 0.000 0.234 121 R C 1.931 178.247 176.300 0.027 0.000 1.136 121 R CA 1.702 57.834 56.100 0.053 0.000 0.935 121 R CB -0.147 30.192 30.300 0.066 0.000 0.842 121 R HN 0.311 nan 8.270 nan 0.000 0.430 122 E N 0.201 120.411 120.200 0.017 0.000 2.515 122 E HA -0.152 4.198 4.350 0.000 0.000 0.201 122 E C 0.942 177.537 176.600 -0.008 0.000 1.071 122 E CA 0.723 57.123 56.400 0.001 0.000 0.880 122 E CB 0.202 29.898 29.700 -0.007 0.000 0.828 122 E HN 0.129 nan 8.360 nan 0.000 0.540 123 K N 0.792 121.189 120.400 -0.006 0.000 2.413 123 K HA 0.072 4.392 4.320 0.000 0.000 0.204 123 K C -0.433 176.157 176.600 -0.017 0.000 1.041 123 K CA -0.073 56.203 56.287 -0.019 0.000 1.082 123 K CB 0.223 32.710 32.500 -0.022 0.000 0.871 123 K HN -0.156 nan 8.250 nan 0.000 0.535 124 K N 0.028 120.427 120.400 -0.003 0.000 3.239 124 K HA -0.098 4.223 4.320 0.000 0.000 0.270 124 K C -1.195 175.405 176.600 -0.001 0.000 1.083 124 K CA 0.625 56.913 56.287 0.003 0.000 0.782 124 K CB -2.156 30.342 32.500 -0.004 0.000 1.290 124 K HN -0.002 nan 8.250 nan 0.000 0.474 125 V N 1.177 121.093 119.914 0.003 0.000 2.525 125 V HA 0.229 4.349 4.120 0.000 0.000 0.299 125 V C 0.432 176.526 176.094 -0.001 0.000 1.034 125 V CA -1.011 61.279 62.300 -0.017 0.000 0.863 125 V CB 2.033 33.842 31.823 -0.025 0.000 0.999 125 V HN 0.115 nan 8.190 nan 0.000 0.423 126 V N 5.321 125.207 119.914 -0.046 0.000 2.572 126 V HA 0.160 4.280 4.120 0.000 0.000 0.291 126 V C -0.495 175.590 176.094 -0.015 0.000 1.039 126 V CA -0.079 62.198 62.300 -0.039 0.000 1.055 126 V CB 0.679 32.437 31.823 -0.108 0.000 0.969 126 V HN 0.768 nan 8.190 nan 0.000 0.482 127 Y N 4.650 124.900 120.300 -0.083 0.000 2.328 127 Y HA 0.684 5.235 4.550 0.000 0.000 0.336 127 Y C -0.434 175.432 175.900 -0.056 0.000 0.960 127 Y CA -1.631 56.423 58.100 -0.076 0.000 1.134 127 Y CB 1.585 40.028 38.460 -0.028 0.000 1.166 127 Y HN 0.691 nan 8.280 nan 0.000 0.464 128 E N 4.504 124.439 120.200 -0.443 0.000 2.191 128 E HA 0.236 4.586 4.350 0.000 0.000 0.263 128 E C -0.906 175.385 176.600 -0.516 0.000 0.881 128 E CA -0.353 55.752 56.400 -0.493 0.000 0.757 128 E CB 0.679 30.225 29.700 -0.255 0.000 1.147 128 E HN 0.752 nan 8.360 nan 0.000 0.414 129 N N 3.200 121.564 118.700 -0.561 0.000 3.103 129 N HA 0.257 4.998 4.740 0.000 0.000 0.305 129 N C -1.162 174.412 175.510 0.107 0.000 1.232 129 N CA 0.004 52.960 53.050 -0.157 0.000 1.190 129 N CB -0.052 38.378 38.487 -0.096 0.000 1.461 129 N HN 0.392 nan 8.380 nan 0.000 0.538 130 A N 1.822 124.688 122.820 0.077 0.000 2.515 130 A HA 0.271 4.591 4.320 0.000 0.000 0.296 130 A C -1.639 175.947 177.584 0.003 0.000 1.094 130 A CA -0.623 51.418 52.037 0.006 0.000 0.718 130 A CB 0.808 19.800 19.000 -0.014 0.000 1.307 130 A HN 0.554 nan 8.150 nan 0.000 0.408 131 Y N 1.511 121.621 120.300 -0.318 0.000 2.436 131 Y HA 0.450 5.000 4.550 0.000 0.000 0.343 131 Y C 0.969 176.807 175.900 -0.103 0.000 1.008 131 Y CA 0.459 58.434 58.100 -0.207 0.000 1.241 131 Y CB 0.544 38.765 38.460 -0.398 0.000 1.153 131 Y HN 0.825 nan 8.280 nan 0.000 0.521 132 G N 4.624 113.314 108.800 -0.184 0.000 2.503 132 G HA2 0.413 4.373 3.960 0.000 0.000 0.257 132 G HA3 0.413 4.373 3.960 0.000 0.000 0.257 132 G C -1.363 173.528 174.900 -0.016 0.000 1.214 132 G CA -0.468 44.579 45.100 -0.089 0.000 0.839 132 G HN 0.685 nan 8.290 nan 0.000 0.559 133 Q N -0.318 119.479 119.800 -0.005 0.000 2.364 133 Q HA 0.247 4.588 4.340 0.000 0.000 0.257 133 Q C -1.448 174.563 176.000 0.018 0.000 0.956 133 Q CA -0.661 55.168 55.803 0.043 0.000 0.924 133 Q CB 1.864 30.690 28.738 0.147 0.000 1.413 133 Q HN 0.452 nan 8.270 nan 0.000 0.418 134 F N 3.691 123.670 119.950 0.048 0.000 2.484 134 F HA 0.178 4.705 4.527 0.000 0.000 0.360 134 F C 1.388 177.200 175.800 0.020 0.000 1.101 134 F CA 0.139 58.136 58.000 -0.006 0.000 1.251 134 F CB 0.585 39.548 39.000 -0.062 0.000 1.132 134 F HN 0.562 nan 8.300 nan 0.000 0.570 135 I N -0.606 120.111 120.570 0.244 0.000 4.471 135 I HA 0.627 4.797 4.170 0.000 0.000 0.326 135 I C 0.647 176.832 176.117 0.113 0.000 1.300 135 I CA 0.075 61.462 61.300 0.146 0.000 1.237 135 I CB 0.526 38.597 38.000 0.118 0.000 1.195 135 I HN 0.525 nan 8.210 nan 0.000 0.427 136 G N 0.976 109.852 108.800 0.126 0.000 2.466 136 G HA2 0.406 4.366 3.960 0.000 0.000 0.291 136 G HA3 0.406 4.366 3.960 0.000 0.000 0.291 136 G C -3.272 171.682 174.900 0.090 0.000 1.460 136 G CA -1.029 44.121 45.100 0.082 0.000 0.791 136 G HN -0.254 nan 8.290 nan 0.000 0.505 137 P HA 0.143 nan 4.420 nan 0.000 0.261 137 P C -0.015 177.430 177.300 0.243 0.000 1.165 137 P CA 1.050 64.257 63.100 0.178 0.000 0.759 137 P CB 0.032 31.829 31.700 0.163 0.000 0.772 138 H N -0.917 118.134 119.070 -0.032 0.000 3.100 138 H HA -0.234 4.322 4.556 0.000 0.000 0.271 138 H C 0.314 175.828 175.328 0.311 0.000 1.116 138 H CA 1.213 57.352 56.048 0.152 0.000 1.177 138 H CB -1.385 28.491 29.762 0.189 0.000 1.294 138 H HN 0.360 nan 8.280 nan 0.000 0.334 139 R N 0.137 120.803 120.500 0.277 0.000 2.562 139 R HA 0.726 5.066 4.340 0.000 0.000 0.298 139 R C -0.791 175.688 176.300 0.297 0.000 0.961 139 R CA -0.652 55.637 56.100 0.315 0.000 0.881 139 R CB 1.695 32.126 30.300 0.219 0.000 1.159 139 R HN 0.315 nan 8.270 nan 0.000 0.450 140 I N 1.732 122.508 120.570 0.344 0.000 2.619 140 I HA 0.372 4.542 4.170 0.000 0.000 0.292 140 I C -1.202 175.061 176.117 0.244 0.000 1.100 140 I CA -0.835 60.619 61.300 0.257 0.000 1.043 140 I CB 1.617 39.783 38.000 0.276 0.000 1.239 140 I HN 0.495 nan 8.210 nan 0.000 0.420 141 K N 6.450 126.947 120.400 0.162 0.000 2.227 141 K HA 0.664 4.984 4.320 0.000 0.000 0.280 141 K C -0.882 175.810 176.600 0.154 0.000 1.041 141 K CA -0.419 55.951 56.287 0.138 0.000 0.905 141 K CB 1.361 33.916 32.500 0.092 0.000 1.068 141 K HN 0.660 nan 8.250 nan 0.000 0.470 142 A N 4.053 126.990 122.820 0.195 0.000 2.394 142 A HA 0.262 4.583 4.320 0.000 0.000 0.333 142 A C -0.550 177.092 177.584 0.098 0.000 1.397 142 A CA -0.618 51.534 52.037 0.191 0.000 0.884 142 A CB 0.478 19.712 19.000 0.390 0.000 1.147 142 A HN 0.707 nan 8.150 nan 0.000 0.505 143 T N 3.758 118.331 114.554 0.032 0.000 2.761 143 T HA 0.187 4.538 4.350 0.000 0.000 0.296 143 T C 0.872 175.492 174.700 -0.133 0.000 0.934 143 T CA -0.437 61.630 62.100 -0.055 0.000 1.091 143 T CB 0.188 68.989 68.868 -0.112 0.000 0.896 143 T HN 0.857 nan 8.240 nan 0.000 0.515 144 N N 2.940 121.584 118.700 -0.094 0.000 2.374 144 N HA 0.064 4.804 4.740 0.000 0.000 0.284 144 N C 1.091 176.515 175.510 -0.142 0.000 1.280 144 N CA -0.425 52.568 53.050 -0.093 0.000 0.963 144 N CB 0.309 38.786 38.487 -0.015 0.000 1.141 144 N HN 0.418 nan 8.380 nan 0.000 0.565 145 N N -0.541 118.154 118.700 -0.008 0.000 2.166 145 N HA -0.106 4.634 4.740 0.000 0.000 0.186 145 N C 0.307 175.840 175.510 0.037 0.000 1.019 145 N CA 1.420 54.526 53.050 0.094 0.000 0.856 145 N CB -0.008 38.599 38.487 0.200 0.000 0.993 145 N HN 0.544 nan 8.380 nan 0.000 0.426 146 K N -0.814 119.596 120.400 0.016 0.000 2.596 146 K HA 0.246 4.566 4.320 0.000 0.000 0.211 146 K C 0.669 177.260 176.600 -0.015 0.000 1.046 146 K CA 0.373 56.664 56.287 0.007 0.000 1.202 146 K CB 0.192 32.700 32.500 0.014 0.000 0.925 146 K HN 0.337 nan 8.250 nan 0.000 0.486 147 G N 1.327 110.102 108.800 -0.042 0.000 2.320 147 G HA2 -0.274 3.686 3.960 0.000 0.000 0.242 147 G HA3 -0.274 3.686 3.960 0.000 0.000 0.242 147 G C 0.063 174.937 174.900 -0.043 0.000 1.033 147 G CA -0.199 44.870 45.100 -0.052 0.000 0.620 147 G HN 0.202 nan 8.290 nan 0.000 0.517 148 K N 2.504 122.887 120.400 -0.027 0.000 2.453 148 K HA 0.213 4.533 4.320 0.000 0.000 0.280 148 K C 0.683 177.271 176.600 -0.019 0.000 1.045 148 K CA 0.635 56.912 56.287 -0.017 0.000 1.059 148 K CB 0.363 32.859 32.500 -0.005 0.000 0.901 148 K HN 0.718 nan 8.250 nan 0.000 0.475 149 E N 2.335 122.524 120.200 -0.017 0.000 2.227 149 E HA 0.400 4.750 4.350 0.000 0.000 0.268 149 E C -0.345 176.247 176.600 -0.013 0.000 0.990 149 E CA -0.816 55.579 56.400 -0.009 0.000 0.856 149 E CB 2.193 31.886 29.700 -0.011 0.000 1.159 149 E HN 0.285 nan 8.360 nan 0.000 0.401 150 K N 1.276 121.672 120.400 -0.007 0.000 2.512 150 K HA 0.459 4.779 4.320 0.000 0.000 0.263 150 K C -1.712 174.785 176.600 -0.172 0.000 0.966 150 K CA -0.751 55.465 56.287 -0.118 0.000 0.851 150 K CB 1.976 34.394 32.500 -0.136 0.000 1.395 150 K HN 0.384 nan 8.250 nan 0.000 0.440 151 I N 3.584 123.941 120.570 -0.353 0.000 2.498 151 I HA 0.422 4.593 4.170 0.000 0.000 0.290 151 I C -1.729 174.180 176.117 -0.345 0.000 1.032 151 I CA -0.526 60.654 61.300 -0.200 0.000 1.073 151 I CB 1.021 38.988 38.000 -0.056 0.000 1.251 151 I HN 0.652 nan 8.210 nan 0.000 0.426 152 Y N 4.232 124.644 120.300 0.188 0.000 2.570 152 Y HA 0.621 5.171 4.550 0.000 0.000 0.345 152 Y C 0.264 176.366 175.900 0.336 0.000 1.014 152 Y CA -0.836 57.409 58.100 0.242 0.000 1.063 152 Y CB 1.977 40.623 38.460 0.310 0.000 1.272 152 Y HN 0.537 nan 8.280 nan 0.000 0.477 153 S N 0.530 116.537 115.700 0.512 0.000 2.548 153 S HA 0.991 5.461 4.470 0.000 0.000 0.286 153 S C -1.090 173.798 174.600 0.481 0.000 1.098 153 S CA -0.608 57.934 58.200 0.570 0.000 0.930 153 S CB 2.042 65.520 63.200 0.463 0.000 1.070 153 S HN 1.155 nan 8.310 nan 0.000 0.480 154 A N 0.968 124.062 122.820 0.457 0.000 2.572 154 A HA 0.691 5.011 4.320 0.000 0.000 0.295 154 A C 0.452 177.817 177.584 -0.364 0.000 1.072 154 A CA -0.560 51.428 52.037 -0.081 0.000 0.691 154 A CB 1.274 19.967 19.000 -0.511 0.000 1.291 154 A HN 0.971 nan 8.150 nan 0.000 0.404 155 E N 0.207 119.827 120.200 -0.968 0.000 2.077 155 E HA -0.086 4.264 4.350 0.000 0.000 0.193 155 E C 0.371 176.953 176.600 -0.029 0.000 0.989 155 E CA 1.040 56.902 56.400 -0.897 0.000 0.800 155 E CB 0.116 29.517 29.700 -0.499 0.000 0.746 155 E HN 0.548 nan 8.360 nan 0.000 0.452 156 R N -1.043 119.475 120.500 0.029 0.000 2.837 156 R HA 0.430 4.770 4.340 0.000 0.000 0.271 156 R C -1.421 174.972 176.300 0.155 0.000 0.993 156 R CA -0.704 55.567 56.100 0.285 0.000 0.931 156 R CB 1.410 31.881 30.300 0.285 0.000 1.206 156 R HN -0.098 nan 8.270 nan 0.000 0.474 157 F N 1.132 121.241 119.950 0.264 0.000 2.565 157 F HA 0.457 4.985 4.527 0.000 0.000 0.313 157 F C -0.679 175.262 175.800 0.235 0.000 1.091 157 F CA -0.951 57.195 58.000 0.243 0.000 0.915 157 F CB 1.787 41.018 39.000 0.384 0.000 1.208 157 F HN 0.173 nan 8.300 nan 0.000 0.453 158 L N 4.697 126.097 121.223 0.294 0.000 2.349 158 L HA 0.643 4.983 4.340 0.000 0.000 0.278 158 L C -1.128 175.848 176.870 0.176 0.000 0.996 158 L CA -0.392 54.582 54.840 0.224 0.000 0.825 158 L CB 0.974 43.103 42.059 0.118 0.000 1.243 158 L HN 0.478 nan 8.230 nan 0.000 0.412 159 I N 5.661 126.340 120.570 0.181 0.000 2.312 159 I HA 0.569 4.739 4.170 0.000 0.000 0.291 159 I C 0.321 176.489 176.117 0.086 0.000 1.031 159 I CA -0.179 61.195 61.300 0.125 0.000 1.293 159 I CB 1.372 39.458 38.000 0.143 0.000 1.403 159 I HN 0.829 nan 8.210 nan 0.000 0.484 160 A N 3.692 126.542 122.820 0.049 0.000 3.453 160 A HA 0.316 4.636 4.320 0.000 0.000 0.262 160 A C 0.674 178.270 177.584 0.020 0.000 1.026 160 A CA -0.408 51.652 52.037 0.039 0.000 0.938 160 A CB -0.185 18.832 19.000 0.029 0.000 1.246 160 A HN 0.747 nan 8.150 nan 0.000 0.546 161 T N -2.556 112.011 114.554 0.023 0.000 3.065 161 T HA 0.449 4.799 4.350 0.000 0.000 0.252 161 T C 1.364 176.089 174.700 0.042 0.000 1.099 161 T CA 0.999 63.106 62.100 0.013 0.000 1.063 161 T CB -0.175 68.691 68.868 -0.003 0.000 0.948 161 T HN 2.108 nan 8.240 nan 0.000 0.506 162 G N 1.402 110.233 108.800 0.053 0.000 2.598 162 G HA2 -0.190 3.770 3.960 0.000 0.000 0.269 162 G HA3 -0.190 3.770 3.960 0.000 0.000 0.269 162 G C -0.444 174.504 174.900 0.081 0.000 1.289 162 G CA 0.215 45.355 45.100 0.068 0.000 0.926 162 G HN 0.627 nan 8.290 nan 0.000 0.567 163 E N -0.924 119.332 120.200 0.094 0.000 2.573 163 E HA 0.858 5.208 4.350 0.000 0.000 0.218 163 E C 0.244 176.920 176.600 0.126 0.000 0.777 163 E CA -1.085 55.377 56.400 0.102 0.000 0.970 163 E CB 1.133 30.889 29.700 0.094 0.000 1.666 163 E HN 0.493 nan 8.360 nan 0.000 0.384 164 R N -0.338 120.238 120.500 0.126 0.000 2.741 164 R HA 0.330 4.670 4.340 0.000 0.000 0.276 164 R C -2.838 173.537 176.300 0.126 0.000 1.028 164 R CA -1.864 54.327 56.100 0.152 0.000 0.865 164 R CB 0.398 30.804 30.300 0.177 0.000 1.268 164 R HN 0.313 nan 8.270 nan 0.000 0.475 165 P HA 0.151 nan 4.420 nan 0.000 0.271 165 P C -0.798 176.559 177.300 0.096 0.000 1.238 165 P CA -0.090 63.051 63.100 0.067 0.000 0.794 165 P CB 0.555 32.275 31.700 0.033 0.000 0.959 166 R N 1.358 121.875 120.500 0.028 0.000 2.532 166 R HA 0.386 4.726 4.340 0.000 0.000 0.297 166 R C -1.132 175.186 176.300 0.031 0.000 0.984 166 R CA -0.573 55.580 56.100 0.088 0.000 0.884 166 R CB 0.579 30.915 30.300 0.061 0.000 1.182 166 R HN 0.358 nan 8.270 nan 0.000 0.442 167 Y N 2.815 123.132 120.300 0.027 0.000 2.374 167 Y HA 0.222 4.772 4.550 0.000 0.000 0.322 167 Y C 1.379 177.291 175.900 0.021 0.000 1.275 167 Y CA -0.559 57.554 58.100 0.021 0.000 1.307 167 Y CB 1.206 39.677 38.460 0.018 0.000 1.282 167 Y HN 0.497 nan 8.280 nan 0.000 0.509 168 L N 0.902 122.228 121.223 0.172 0.000 2.395 168 L HA 0.043 4.383 4.340 0.000 0.000 0.218 168 L C 1.770 178.702 176.870 0.104 0.000 1.130 168 L CA 1.165 56.069 54.840 0.106 0.000 0.826 168 L CB -0.611 41.494 42.059 0.078 0.000 0.941 168 L HN 1.127 nan 8.230 nan 0.000 0.451 169 G N 1.063 109.940 108.800 0.128 0.000 2.336 169 G HA2 -0.332 3.628 3.960 0.000 0.000 0.233 169 G HA3 -0.332 3.628 3.960 0.000 0.000 0.233 169 G C 0.615 175.553 174.900 0.064 0.000 1.053 169 G CA 0.258 45.405 45.100 0.078 0.000 0.625 169 G HN 0.434 nan 8.290 nan 0.000 0.511 170 I N 0.477 121.091 120.570 0.074 0.000 3.245 170 I HA 0.414 4.584 4.170 0.000 0.000 0.290 170 I C -2.047 174.111 176.117 0.069 0.000 1.269 170 I CA -1.118 60.222 61.300 0.068 0.000 1.383 170 I CB -0.057 37.987 38.000 0.074 0.000 1.337 170 I HN 0.045 nan 8.210 nan 0.000 0.599 171 P HA 0.154 nan 4.420 nan 0.000 0.271 171 P C 0.609 177.974 177.300 0.109 0.000 1.220 171 P CA 1.041 64.182 63.100 0.069 0.000 0.768 171 P CB 0.974 32.716 31.700 0.069 0.000 0.848 172 G N 3.545 112.396 108.800 0.085 0.000 2.205 172 G HA2 -0.297 3.663 3.960 0.000 0.000 0.261 172 G HA3 -0.297 3.663 3.960 0.000 0.000 0.261 172 G C 0.992 175.960 174.900 0.112 0.000 0.980 172 G CA 0.633 45.813 45.100 0.132 0.000 0.632 172 G HN 0.580 nan 8.290 nan 0.000 0.533 173 D N 0.869 121.342 120.400 0.121 0.000 2.097 173 D HA -0.068 4.572 4.640 0.000 0.000 0.195 173 D C 1.947 178.403 176.300 0.259 0.000 0.989 173 D CA 1.671 55.794 54.000 0.206 0.000 0.827 173 D CB -0.501 40.447 40.800 0.248 0.000 0.966 173 D HN 0.475 nan 8.370 nan 0.000 0.456 174 K N 0.034 120.452 120.400 0.030 0.000 2.366 174 K HA -0.015 4.306 4.320 0.000 0.000 0.198 174 K C 1.841 178.354 176.600 -0.146 0.000 1.044 174 K CA 0.889 57.054 56.287 -0.203 0.000 0.973 174 K CB 0.170 32.384 32.500 -0.477 0.000 0.767 174 K HN 0.422 nan 8.250 nan 0.000 0.475 175 E N -0.494 119.551 120.200 -0.259 0.000 2.340 175 E HA -0.078 4.272 4.350 0.000 0.000 0.194 175 E C 0.657 176.920 176.600 -0.561 0.000 0.996 175 E CA 0.832 56.931 56.400 -0.501 0.000 0.869 175 E CB 0.100 29.305 29.700 -0.825 0.000 0.835 175 E HN 0.380 nan 8.360 nan 0.000 0.493 176 Y N 0.161 120.511 120.300 0.083 0.000 2.448 176 Y HA 0.277 4.828 4.550 0.000 0.000 0.257 176 Y C 1.008 176.961 175.900 0.090 0.000 1.089 176 Y CA -1.178 56.968 58.100 0.076 0.000 1.245 176 Y CB 0.273 38.767 38.460 0.056 0.000 1.282 176 Y HN -0.035 nan 8.280 nan 0.000 0.529 177 C N 2.035 121.469 119.300 0.224 0.000 2.335 177 C HA 0.762 5.222 4.460 0.000 0.000 0.363 177 C C 0.464 175.536 174.990 0.137 0.000 1.198 177 C CA -1.048 58.062 59.018 0.155 0.000 2.279 177 C CB 0.610 28.419 27.740 0.114 0.000 2.334 177 C HN 0.359 nan 8.230 nan 0.000 0.559 178 I N 0.039 120.630 120.570 0.034 0.000 2.892 178 I HA 0.837 5.007 4.170 0.000 0.000 0.306 178 I C -0.100 175.951 176.117 -0.109 0.000 1.078 178 I CA -0.152 61.154 61.300 0.009 0.000 1.032 178 I CB 2.130 40.132 38.000 0.003 0.000 1.229 178 I HN 0.701 nan 8.210 nan 0.000 0.435 179 S N 1.270 116.912 115.700 -0.098 0.000 2.823 179 S HA 0.379 4.849 4.470 0.000 0.000 0.316 179 S C 1.016 175.538 174.600 -0.131 0.000 1.116 179 S CA 0.026 58.135 58.200 -0.151 0.000 0.911 179 S CB 1.106 64.220 63.200 -0.144 0.000 1.276 179 S HN 0.928 nan 8.310 nan 0.000 0.565 180 S N 0.342 115.972 115.700 -0.117 0.000 2.400 180 S HA -0.184 4.286 4.470 0.000 0.000 0.232 180 S C 1.019 175.563 174.600 -0.093 0.000 1.025 180 S CA 1.673 59.787 58.200 -0.144 0.000 0.993 180 S CB -1.079 62.146 63.200 0.040 0.000 0.808 180 S HN 0.675 nan 8.310 nan 0.000 0.478 181 D N 2.041 122.458 120.400 0.029 0.000 2.149 181 D HA -0.066 4.574 4.640 0.000 0.000 0.198 181 D C 1.575 177.955 176.300 0.132 0.000 0.990 181 D CA 1.461 55.529 54.000 0.113 0.000 0.839 181 D CB -0.364 40.639 40.800 0.338 0.000 0.948 181 D HN 0.564 nan 8.370 nan 0.000 0.460 182 D N -0.043 120.403 120.400 0.077 0.000 2.277 182 D HA -0.045 4.595 4.640 0.000 0.000 0.209 182 D C 2.244 178.535 176.300 -0.015 0.000 0.970 182 D CA -0.199 53.850 54.000 0.082 0.000 0.874 182 D CB 0.106 40.959 40.800 0.088 0.000 0.982 182 D HN 0.107 nan 8.370 nan 0.000 0.504 183 L N 0.949 122.069 121.223 -0.172 0.000 1.978 183 L HA -0.212 4.129 4.340 0.000 0.000 0.218 183 L C 1.690 178.455 176.870 -0.175 0.000 1.075 183 L CA 1.794 56.475 54.840 -0.264 0.000 0.767 183 L CB -0.804 40.934 42.059 -0.535 0.000 0.890 183 L HN -0.062 nan 8.230 nan 0.000 0.434 184 F N 0.349 120.353 119.950 0.089 0.000 2.724 184 F HA -0.068 4.459 4.527 0.000 0.000 0.297 184 F C 1.852 177.657 175.800 0.008 0.000 1.200 184 F CA 0.781 58.793 58.000 0.019 0.000 1.468 184 F CB -0.792 38.164 39.000 -0.072 0.000 1.116 184 F HN 0.307 nan 8.300 nan 0.000 0.599 185 S N -2.230 113.571 115.700 0.170 0.000 3.067 185 S HA 0.218 4.688 4.470 0.000 0.000 0.253 185 S C -0.034 174.663 174.600 0.163 0.000 0.942 185 S CA -0.547 57.744 58.200 0.151 0.000 1.197 185 S CB -0.771 62.520 63.200 0.151 0.000 1.143 185 S HN 0.095 nan 8.310 nan 0.000 0.638 186 L N 2.622 123.955 121.223 0.183 0.000 2.601 186 L HA 0.117 4.457 4.340 0.000 0.000 0.277 186 L C -1.556 175.398 176.870 0.140 0.000 1.219 186 L CA -0.770 54.088 54.840 0.030 0.000 0.915 186 L CB 0.819 42.747 42.059 -0.219 0.000 1.160 186 L HN 0.122 nan 8.230 nan 0.000 0.494 187 P HA -0.065 nan 4.420 nan 0.000 0.230 187 P C -1.162 176.312 177.300 0.289 0.000 1.158 187 P CA 0.962 64.201 63.100 0.231 0.000 0.769 187 P CB 0.129 31.988 31.700 0.264 0.000 0.807 188 Y N -3.978 116.399 120.300 0.128 0.000 2.581 188 Y HA 0.553 5.104 4.550 0.000 0.000 0.345 188 Y C -0.465 175.167 175.900 -0.446 0.000 1.036 188 Y CA -2.542 55.542 58.100 -0.025 0.000 1.042 188 Y CB 0.133 38.562 38.460 -0.051 0.000 1.289 188 Y HN -0.340 nan 8.280 nan 0.000 0.471 189 C N 4.781 123.776 119.300 -0.510 0.000 2.627 189 C HA 0.277 4.737 4.460 0.000 0.000 0.404 189 C C -1.052 173.548 174.990 -0.649 0.000 1.340 189 C CA -1.384 56.984 59.018 -1.083 0.000 1.758 189 C CB -0.134 27.408 27.740 -0.329 0.000 2.501 189 C HN 0.846 nan 8.230 nan 0.000 0.588 190 P HA 0.039 nan 4.420 nan 0.000 0.218 190 P C 1.029 178.239 177.300 -0.150 0.000 1.150 190 P CA 2.462 65.304 63.100 -0.430 0.000 0.841 190 P CB -0.155 31.263 31.700 -0.471 0.000 0.784 191 G N -0.817 107.895 108.800 -0.147 0.000 2.598 191 G HA2 -0.314 3.646 3.960 0.000 0.000 0.244 191 G HA3 -0.314 3.646 3.960 0.000 0.000 0.244 191 G C -0.406 174.485 174.900 -0.014 0.000 1.302 191 G CA -0.130 44.944 45.100 -0.044 0.000 0.903 191 G HN 0.513 nan 8.290 nan 0.000 0.575 192 K N 0.785 121.195 120.400 0.016 0.000 2.419 192 K HA 0.442 4.762 4.320 0.000 0.000 0.282 192 K C 0.609 177.290 176.600 0.135 0.000 1.056 192 K CA 0.885 57.207 56.287 0.058 0.000 1.035 192 K CB -0.125 32.393 32.500 0.029 0.000 0.921 192 K HN 1.027 nan 8.250 nan 0.000 0.472 193 T N 2.457 117.076 114.554 0.108 0.000 2.916 193 T HA 0.502 4.852 4.350 0.000 0.000 0.292 193 T C -1.299 173.316 174.700 -0.142 0.000 1.064 193 T CA -1.115 61.004 62.100 0.032 0.000 1.011 193 T CB 1.268 70.090 68.868 -0.076 0.000 1.152 193 T HN 0.440 nan 8.240 nan 0.000 0.510 194 L N 2.724 123.662 121.223 -0.474 0.000 2.346 194 L HA 0.800 5.140 4.340 0.000 0.000 0.276 194 L C -1.302 175.331 176.870 -0.395 0.000 1.006 194 L CA -0.625 53.794 54.840 -0.702 0.000 0.817 194 L CB 1.919 43.156 42.059 -1.369 0.000 1.272 194 L HN 0.610 nan 8.230 nan 0.000 0.421 195 V N 5.733 125.458 119.914 -0.316 0.000 2.357 195 V HA 0.419 4.539 4.120 0.000 0.000 0.284 195 V C -0.273 175.705 176.094 -0.194 0.000 1.018 195 V CA -0.732 61.426 62.300 -0.238 0.000 0.841 195 V CB 1.502 33.189 31.823 -0.226 0.000 0.991 195 V HN 0.538 nan 8.190 nan 0.000 0.437 196 V N 4.999 124.817 119.914 -0.159 0.000 2.385 196 V HA 0.896 5.016 4.120 0.000 0.000 0.269 196 V C 0.757 176.806 176.094 -0.074 0.000 1.043 196 V CA 0.772 63.010 62.300 -0.102 0.000 0.906 196 V CB 0.490 32.262 31.823 -0.086 0.000 0.995 196 V HN 1.261 nan 8.190 nan 0.000 0.467 197 G N 4.007 112.786 108.800 -0.036 0.000 2.357 197 G HA2 0.483 4.444 3.960 0.000 0.000 0.643 197 G HA3 0.483 4.444 3.960 0.000 0.000 0.643 197 G C -0.397 174.515 174.900 0.019 0.000 1.358 197 G CA -0.020 45.074 45.100 -0.010 0.000 0.986 197 G HN 1.401 nan 8.290 nan 0.000 0.620 198 A N -0.450 122.400 122.820 0.050 0.000 2.524 198 A HA 0.750 5.071 4.320 0.000 0.000 0.267 198 A C 0.954 178.600 177.584 0.103 0.000 0.881 198 A CA 1.292 53.385 52.037 0.094 0.000 1.077 198 A CB -0.449 18.629 19.000 0.129 0.000 1.220 198 A HN 2.330 nan 8.150 nan 0.000 0.488 199 S N -0.648 115.092 115.700 0.067 0.000 2.641 199 S HA 0.359 4.830 4.470 0.000 0.000 0.261 199 S C 1.188 175.843 174.600 0.091 0.000 1.257 199 S CA 0.255 58.514 58.200 0.099 0.000 0.983 199 S CB -0.085 63.118 63.200 0.005 0.000 0.990 199 S HN 1.004 nan 8.310 nan 0.000 0.572 200 Y N -0.818 119.537 120.300 0.093 0.000 2.274 200 Y HA 0.043 4.593 4.550 0.000 0.000 0.290 200 Y C 1.903 177.842 175.900 0.065 0.000 1.145 200 Y CA 0.989 59.114 58.100 0.042 0.000 1.203 200 Y CB -1.285 37.191 38.460 0.027 0.000 0.984 200 Y HN 0.265 nan 8.280 nan 0.000 0.533 201 V N 1.387 120.995 119.914 -0.510 0.000 2.295 201 V HA -0.306 3.814 4.120 0.000 0.000 0.246 201 V C 2.894 178.914 176.094 -0.122 0.000 1.049 201 V CA 1.832 63.946 62.300 -0.310 0.000 1.024 201 V CB -1.423 30.170 31.823 -0.384 0.000 0.648 201 V HN 0.655 nan 8.190 nan 0.000 0.447 202 A N -0.142 122.609 122.820 -0.116 0.000 1.851 202 A HA -0.186 4.135 4.320 0.000 0.000 0.216 202 A C 2.220 179.757 177.584 -0.078 0.000 1.195 202 A CA 2.027 54.008 52.037 -0.094 0.000 0.622 202 A CB -0.645 18.320 19.000 -0.059 0.000 0.831 202 A HN 0.477 nan 8.150 nan 0.000 0.444 203 L N -0.851 120.369 121.223 -0.005 0.000 2.017 203 L HA -0.222 4.118 4.340 0.000 0.000 0.208 203 L C 2.685 179.558 176.870 0.004 0.000 1.073 203 L CA 1.758 56.615 54.840 0.029 0.000 0.745 203 L CB -0.745 41.375 42.059 0.102 0.000 0.894 203 L HN 0.502 nan 8.230 nan 0.000 0.432 204 E N -0.478 119.748 120.200 0.045 0.000 2.049 204 E HA -0.261 4.089 4.350 0.000 0.000 0.198 204 E C 2.323 178.859 176.600 -0.107 0.000 1.007 204 E CA 1.869 58.317 56.400 0.080 0.000 0.809 204 E CB -0.251 29.581 29.700 0.221 0.000 0.749 204 E HN 0.548 nan 8.360 nan 0.000 0.450 205 C N 0.717 119.852 119.300 -0.276 0.000 2.413 205 C HA -0.157 4.303 4.460 0.000 0.000 0.277 205 C C 2.955 177.447 174.990 -0.831 0.000 1.228 205 C CA 0.869 59.370 59.018 -0.861 0.000 1.731 205 C CB -1.156 26.314 27.740 -0.451 0.000 2.042 205 C HN 0.556 nan 8.230 nan 0.000 0.468 206 A N 0.910 123.489 122.820 -0.402 0.000 1.892 206 A HA -0.061 4.259 4.320 0.000 0.000 0.218 206 A C 2.385 179.835 177.584 -0.223 0.000 1.188 206 A CA 2.466 54.331 52.037 -0.287 0.000 0.631 206 A CB -1.428 17.437 19.000 -0.224 0.000 0.822 206 A HN 0.595 nan 8.150 nan 0.000 0.447 207 G N -0.078 108.633 108.800 -0.148 0.000 2.480 207 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 207 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 207 G C 1.391 176.343 174.900 0.085 0.000 1.200 207 G CA 1.479 46.583 45.100 0.006 0.000 0.782 207 G HN 0.843 nan 8.290 nan 0.000 0.554 208 F N 0.745 120.774 119.950 0.132 0.000 2.259 208 F HA 0.239 4.766 4.527 0.000 0.000 0.298 208 F C 2.205 178.053 175.800 0.081 0.000 1.088 208 F CA 0.298 58.374 58.000 0.126 0.000 1.358 208 F CB -0.814 38.285 39.000 0.165 0.000 1.040 208 F HN 0.069 nan 8.300 nan 0.000 0.505 209 L N 0.801 122.097 121.223 0.121 0.000 2.012 209 L HA -0.186 4.154 4.340 0.000 0.000 0.210 209 L C 2.979 179.920 176.870 0.119 0.000 1.073 209 L CA 1.450 56.401 54.840 0.185 0.000 0.748 209 L CB -1.143 40.892 42.059 -0.040 0.000 0.891 209 L HN 0.370 nan 8.230 nan 0.000 0.431 210 A N 0.170 123.017 122.820 0.044 0.000 1.877 210 A HA -0.134 4.186 4.320 0.000 0.000 0.216 210 A C 2.363 179.988 177.584 0.067 0.000 1.186 210 A CA 1.684 53.746 52.037 0.043 0.000 0.620 210 A CB -1.307 17.705 19.000 0.021 0.000 0.822 210 A HN 0.454 nan 8.150 nan 0.000 0.443 211 G N -0.697 108.159 108.800 0.093 0.000 2.479 211 G HA2 -0.122 3.838 3.960 0.000 0.000 0.220 211 G HA3 -0.122 3.838 3.960 0.000 0.000 0.220 211 G C 1.168 176.081 174.900 0.022 0.000 1.115 211 G CA 1.115 46.258 45.100 0.072 0.000 0.757 211 G HN 0.397 nan 8.290 nan 0.000 0.560 212 I N 0.667 121.256 120.570 0.031 0.000 3.684 212 I HA 0.280 4.450 4.170 0.000 0.000 0.304 212 I C 1.886 177.998 176.117 -0.008 0.000 1.278 212 I CA 0.369 61.605 61.300 -0.107 0.000 1.272 212 I CB 0.021 37.978 38.000 -0.071 0.000 1.029 212 I HN 0.283 nan 8.210 nan 0.000 0.458 213 G N -0.207 108.619 108.800 0.045 0.000 2.163 213 G HA2 -0.192 3.768 3.960 0.000 0.000 0.213 213 G HA3 -0.192 3.768 3.960 0.000 0.000 0.213 213 G C 0.341 175.284 174.900 0.071 0.000 0.991 213 G CA 0.041 45.180 45.100 0.065 0.000 0.653 213 G HN 0.288 nan 8.290 nan 0.000 0.518 214 L N 0.539 121.806 121.223 0.072 0.000 2.431 214 L HA 0.526 4.867 4.340 0.000 0.000 0.260 214 L C 0.317 177.205 176.870 0.030 0.000 1.098 214 L CA -0.907 53.965 54.840 0.053 0.000 0.800 214 L CB 0.759 42.850 42.059 0.053 0.000 1.210 214 L HN 0.138 nan 8.230 nan 0.000 0.465 215 D N 1.370 121.783 120.400 0.022 0.000 2.380 215 D HA 0.289 4.929 4.640 0.000 0.000 0.230 215 D C -1.083 175.228 176.300 0.017 0.000 1.154 215 D CA -0.126 53.885 54.000 0.018 0.000 0.859 215 D CB 1.110 41.920 40.800 0.017 0.000 1.045 215 D HN 0.062 nan 8.370 nan 0.000 0.495 216 V N 3.319 123.225 119.914 -0.013 0.000 2.715 216 V HA 0.534 4.654 4.120 0.000 0.000 0.310 216 V C 0.347 176.385 176.094 -0.095 0.000 1.054 216 V CA -0.608 61.655 62.300 -0.061 0.000 0.928 216 V CB 2.192 33.952 31.823 -0.105 0.000 1.007 216 V HN 0.565 nan 8.190 nan 0.000 0.437 217 T N 2.660 117.131 114.554 -0.137 0.000 2.912 217 T HA 0.613 4.963 4.350 0.000 0.000 0.299 217 T C -0.913 173.602 174.700 -0.310 0.000 1.052 217 T CA -0.466 61.523 62.100 -0.184 0.000 0.996 217 T CB 1.937 70.798 68.868 -0.012 0.000 1.070 217 T HN 0.355 nan 8.240 nan 0.000 0.465 218 V N 3.529 123.189 119.914 -0.424 0.000 2.407 218 V HA 0.471 4.591 4.120 0.000 0.000 0.291 218 V C -0.208 175.787 176.094 -0.164 0.000 1.018 218 V CA -0.773 61.296 62.300 -0.384 0.000 0.842 218 V CB 1.557 32.981 31.823 -0.664 0.000 0.996 218 V HN 0.913 nan 8.190 nan 0.000 0.426 219 M N 6.323 125.868 119.600 -0.092 0.000 2.084 219 M HA 0.534 5.014 4.480 0.000 0.000 0.351 219 M C -1.207 175.137 176.300 0.073 0.000 1.240 219 M CA -0.264 55.044 55.300 0.013 0.000 1.083 219 M CB 0.938 33.536 32.600 -0.004 0.000 1.593 219 M HN 0.471 nan 8.290 nan 0.000 0.463 220 V N 6.305 126.307 119.914 0.145 0.000 2.398 220 V HA 0.343 4.463 4.120 0.000 0.000 0.286 220 V C 0.938 177.106 176.094 0.124 0.000 1.026 220 V CA -0.588 61.798 62.300 0.143 0.000 0.868 220 V CB 1.288 33.221 31.823 0.182 0.000 0.982 220 V HN 0.973 nan 8.190 nan 0.000 0.443 221 R N 2.542 123.094 120.500 0.087 0.000 2.062 221 R HA -0.083 4.257 4.340 0.000 0.000 0.229 221 R C 1.778 178.106 176.300 0.046 0.000 1.128 221 R CA 1.932 58.068 56.100 0.060 0.000 0.960 221 R CB 0.230 30.557 30.300 0.044 0.000 0.855 221 R HN 0.919 nan 8.270 nan 0.000 0.432 222 S N -1.030 114.703 115.700 0.055 0.000 4.238 222 S HA 0.225 4.695 4.470 0.000 0.000 0.167 222 S C 0.680 175.311 174.600 0.052 0.000 0.921 222 S CA -0.282 57.944 58.200 0.044 0.000 1.128 222 S CB -0.189 63.032 63.200 0.036 0.000 1.636 222 S HN 0.277 nan 8.310 nan 0.000 0.753 223 I N -0.266 120.339 120.570 0.059 0.000 3.170 223 I HA 0.668 4.838 4.170 0.000 0.000 0.312 223 I C -1.127 175.038 176.117 0.079 0.000 1.085 223 I CA -1.627 59.707 61.300 0.057 0.000 0.999 223 I CB 1.512 39.544 38.000 0.053 0.000 1.233 223 I HN 0.305 nan 8.210 nan 0.000 0.467 224 L N 2.404 123.669 121.223 0.070 0.000 2.357 224 L HA 0.418 4.758 4.340 0.000 0.000 0.273 224 L C -0.079 176.870 176.870 0.132 0.000 1.080 224 L CA -1.074 53.822 54.840 0.093 0.000 0.803 224 L CB 1.143 43.231 42.059 0.048 0.000 1.174 224 L HN 0.611 nan 8.230 nan 0.000 0.443 225 L N 1.913 123.238 121.223 0.171 0.000 3.943 225 L HA -0.236 4.105 4.340 0.000 0.000 0.529 225 L C 0.733 177.826 176.870 0.370 0.000 1.173 225 L CA 0.284 55.298 54.840 0.290 0.000 0.737 225 L CB -1.298 40.878 42.059 0.194 0.000 1.321 225 L HN 0.686 nan 8.230 nan 0.000 0.794 226 R N 1.708 122.366 120.500 0.264 0.000 2.446 226 R HA 0.300 4.641 4.340 0.000 0.000 0.314 226 R C 1.268 177.685 176.300 0.194 0.000 1.003 226 R CA 1.084 57.300 56.100 0.193 0.000 1.018 226 R CB 0.261 30.640 30.300 0.130 0.000 0.945 226 R HN 0.608 nan 8.270 nan 0.000 0.419 227 G N 3.282 112.161 108.800 0.131 0.000 2.205 227 G HA2 -0.194 3.766 3.960 0.000 0.000 0.180 227 G HA3 -0.194 3.766 3.960 0.000 0.000 0.180 227 G C -0.476 174.315 174.900 -0.181 0.000 1.004 227 G CA -0.483 44.593 45.100 -0.039 0.000 0.670 227 G HN 0.498 nan 8.290 nan 0.000 0.496 228 F N 1.217 121.252 119.950 0.142 0.000 2.538 228 F HA 0.529 5.056 4.527 0.001 0.000 0.325 228 F C 0.405 176.296 175.800 0.153 0.000 1.066 228 F CA -1.052 57.065 58.000 0.195 0.000 0.946 228 F CB 1.297 40.458 39.000 0.268 0.000 1.199 228 F HN -0.028 nan 8.300 nan 0.000 0.473 229 D N 2.337 122.971 120.400 0.390 0.000 2.570 229 D HA -0.102 4.538 4.640 0.000 0.000 0.243 229 D C 0.825 177.187 176.300 0.103 0.000 1.171 229 D CA 0.363 54.459 54.000 0.159 0.000 0.879 229 D CB 0.972 41.764 40.800 -0.014 0.000 1.143 229 D HN 0.476 nan 8.370 nan 0.000 0.511 230 Q N 3.103 122.943 119.800 0.067 0.000 2.170 230 Q HA -0.159 4.182 4.340 0.000 0.000 0.203 230 Q C 1.325 177.311 176.000 -0.023 0.000 0.976 230 Q CA 1.019 56.844 55.803 0.035 0.000 0.858 230 Q CB -0.154 28.603 28.738 0.032 0.000 0.907 230 Q HN 0.664 nan 8.270 nan 0.000 0.433 231 D N 0.118 120.493 120.400 -0.042 0.000 2.104 231 D HA -0.165 4.476 4.640 0.000 0.000 0.194 231 D C 1.731 177.965 176.300 -0.111 0.000 0.994 231 D CA 1.236 55.193 54.000 -0.071 0.000 0.830 231 D CB 0.125 40.893 40.800 -0.053 0.000 0.959 231 D HN 0.023 nan 8.370 nan 0.000 0.452 232 M N 0.691 120.207 119.600 -0.141 0.000 2.067 232 M HA -0.049 4.431 4.480 0.000 0.000 0.260 232 M C 2.516 178.658 176.300 -0.264 0.000 1.069 232 M CA 1.488 56.624 55.300 -0.274 0.000 1.117 232 M CB -1.670 30.579 32.600 -0.584 0.000 1.334 232 M HN 0.150 nan 8.290 nan 0.000 0.407 233 A N 1.291 124.007 122.820 -0.172 0.000 1.903 233 A HA -0.251 4.069 4.320 0.000 0.000 0.219 233 A C 2.034 179.562 177.584 -0.093 0.000 1.191 233 A CA 2.298 54.278 52.037 -0.095 0.000 0.638 233 A CB -1.017 17.988 19.000 0.009 0.000 0.823 233 A HN 0.564 nan 8.150 nan 0.000 0.451 234 N N -0.148 118.497 118.700 -0.092 0.000 2.120 234 N HA -0.130 4.611 4.740 0.000 0.000 0.188 234 N C 1.623 177.071 175.510 -0.104 0.000 1.024 234 N CA 1.601 54.588 53.050 -0.104 0.000 0.852 234 N CB -0.386 38.045 38.487 -0.094 0.000 1.003 234 N HN 0.611 nan 8.380 nan 0.000 0.424 235 K N 0.735 121.070 120.400 -0.107 0.000 2.057 235 K HA 0.006 4.326 4.320 0.000 0.000 0.207 235 K C 2.113 178.699 176.600 -0.023 0.000 1.049 235 K CA 0.743 56.983 56.287 -0.077 0.000 0.931 235 K CB -0.117 32.322 32.500 -0.101 0.000 0.714 235 K HN 0.164 nan 8.250 nan 0.000 0.440 236 I N 0.606 121.146 120.570 -0.051 0.000 2.226 236 I HA -0.222 3.948 4.170 0.000 0.000 0.245 236 I C 2.503 178.654 176.117 0.058 0.000 1.100 236 I CA 1.452 62.756 61.300 0.007 0.000 1.374 236 I CB -0.681 37.301 38.000 -0.030 0.000 1.057 236 I HN 0.307 nan 8.210 nan 0.000 0.413 237 G N 0.209 108.988 108.800 -0.036 0.000 2.421 237 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 237 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 237 G C 1.514 176.341 174.900 -0.122 0.000 1.171 237 G CA 0.508 45.518 45.100 -0.149 0.000 0.775 237 G HN 0.390 nan 8.290 nan 0.000 0.543 238 E N -0.551 119.599 120.200 -0.083 0.000 2.085 238 E HA -0.193 4.157 4.350 0.000 0.000 0.194 238 E C 2.174 178.810 176.600 0.060 0.000 0.994 238 E CA 0.880 57.255 56.400 -0.041 0.000 0.801 238 E CB -0.286 29.389 29.700 -0.043 0.000 0.743 238 E HN 0.554 nan 8.360 nan 0.000 0.453 239 H N 0.559 119.657 119.070 0.047 0.000 2.321 239 H HA -0.100 4.456 4.556 0.000 0.000 0.300 239 H C 2.150 177.625 175.328 0.245 0.000 1.087 239 H CA 1.549 57.687 56.048 0.150 0.000 1.319 239 H CB 0.004 29.839 29.762 0.120 0.000 1.379 239 H HN 0.151 nan 8.280 nan 0.000 0.501 240 M N 0.338 120.101 119.600 0.272 0.000 2.080 240 M HA -0.190 4.291 4.480 0.000 0.000 0.260 240 M C 2.477 178.940 176.300 0.272 0.000 1.068 240 M CA 1.938 57.408 55.300 0.284 0.000 1.109 240 M CB -0.287 32.552 32.600 0.398 0.000 1.342 240 M HN 0.333 nan 8.290 nan 0.000 0.405 241 E N 0.593 120.948 120.200 0.260 0.000 2.051 241 E HA -0.213 4.137 4.350 0.000 0.000 0.192 241 E C 1.679 178.319 176.600 0.067 0.000 0.991 241 E CA 1.268 57.795 56.400 0.212 0.000 0.799 241 E CB 0.032 29.792 29.700 0.101 0.000 0.748 241 E HN 0.468 nan 8.360 nan 0.000 0.449 242 E N -0.937 119.255 120.200 -0.013 0.000 2.333 242 E HA -0.200 4.151 4.350 0.000 0.000 0.200 242 E C 0.999 177.409 176.600 -0.317 0.000 1.010 242 E CA 0.932 57.235 56.400 -0.163 0.000 0.841 242 E CB -0.030 29.539 29.700 -0.219 0.000 0.757 242 E HN 0.432 nan 8.360 nan 0.000 0.508 243 H N -2.336 116.664 119.070 -0.115 0.000 2.652 243 H HA 0.219 4.775 4.556 0.000 0.000 0.274 243 H C 1.014 176.319 175.328 -0.038 0.000 1.021 243 H CA 0.473 56.458 56.048 -0.105 0.000 1.187 243 H CB 1.505 31.171 29.762 -0.160 0.000 1.505 243 H HN 0.234 nan 8.280 nan 0.000 0.530 244 G N 0.357 109.193 108.800 0.061 0.000 2.380 244 G HA2 -0.208 3.752 3.960 0.000 0.000 0.197 244 G HA3 -0.208 3.752 3.960 0.000 0.000 0.197 244 G C 0.186 175.111 174.900 0.042 0.000 1.001 244 G CA -0.288 44.839 45.100 0.044 0.000 0.668 244 G HN 0.199 nan 8.290 nan 0.000 0.483 245 I N 2.666 123.273 120.570 0.062 0.000 2.517 245 I HA 0.191 4.361 4.170 0.000 0.000 0.285 245 I C 0.572 176.674 176.117 -0.025 0.000 1.106 245 I CA 0.237 61.520 61.300 -0.028 0.000 1.402 245 I CB 0.666 38.638 38.000 -0.046 0.000 1.399 245 I HN 0.052 nan 8.210 nan 0.000 0.535 246 K N 6.611 126.945 120.400 -0.109 0.000 2.174 246 K HA 0.524 4.844 4.320 0.000 0.000 0.275 246 K C -1.068 175.416 176.600 -0.193 0.000 1.015 246 K CA -0.355 55.913 56.287 -0.032 0.000 0.933 246 K CB 1.094 33.587 32.500 -0.013 0.000 1.025 246 K HN 0.242 nan 8.250 nan 0.000 0.463 247 F N 1.930 121.883 119.950 0.005 0.000 2.495 247 F HA 0.444 4.971 4.527 0.000 0.000 0.327 247 F C 0.095 175.899 175.800 0.007 0.000 1.103 247 F CA -0.876 57.129 58.000 0.008 0.000 0.949 247 F CB 1.274 40.283 39.000 0.015 0.000 1.142 247 F HN 0.226 nan 8.300 nan 0.000 0.457 248 I N 3.935 124.605 120.570 0.167 0.000 2.382 248 I HA 0.391 4.562 4.170 0.000 0.000 0.285 248 I C -0.552 175.694 176.117 0.215 0.000 1.007 248 I CA -0.702 60.658 61.300 0.100 0.000 1.142 248 I CB 1.233 39.221 38.000 -0.020 0.000 1.289 248 I HN 0.494 nan 8.210 nan 0.000 0.453 249 R N 5.248 125.899 120.500 0.252 0.000 2.357 249 R HA 0.418 4.758 4.340 0.000 0.000 0.296 249 R C -0.377 176.137 176.300 0.357 0.000 1.052 249 R CA -0.630 55.627 56.100 0.261 0.000 0.988 249 R CB 0.449 30.852 30.300 0.172 0.000 1.025 249 R HN 0.419 nan 8.270 nan 0.000 0.469 250 Q N 0.553 120.473 119.800 0.199 0.000 2.453 250 Q HA -0.206 4.134 4.340 0.000 0.000 0.330 250 Q C -1.522 174.391 176.000 -0.145 0.000 1.417 250 Q CA 1.048 56.871 55.803 0.033 0.000 0.902 250 Q CB -1.362 27.336 28.738 -0.066 0.000 1.154 250 Q HN 0.452 nan 8.270 nan 0.000 0.395 251 F N -1.638 118.332 119.950 0.033 0.000 2.601 251 F HA 0.787 5.314 4.527 0.000 0.000 0.309 251 F C -0.138 175.675 175.800 0.022 0.000 1.089 251 F CA -1.057 56.960 58.000 0.028 0.000 0.940 251 F CB 1.913 40.931 39.000 0.031 0.000 1.273 251 F HN -0.163 nan 8.300 nan 0.000 0.450 252 V N 2.488 122.514 119.914 0.185 0.000 2.760 252 V HA 0.426 4.546 4.120 0.000 0.000 0.309 252 V C -2.561 173.603 176.094 0.117 0.000 1.077 252 V CA -2.302 60.066 62.300 0.113 0.000 0.910 252 V CB 2.427 34.284 31.823 0.057 0.000 1.008 252 V HN 0.439 nan 8.190 nan 0.000 0.424 253 P HA 0.190 nan 4.420 nan 0.000 0.265 253 P C 0.941 178.287 177.300 0.076 0.000 1.222 253 P CA 0.187 63.334 63.100 0.078 0.000 0.767 253 P CB 0.235 31.966 31.700 0.051 0.000 0.801 254 I N 0.590 121.209 120.570 0.081 0.000 3.427 254 I HA 0.290 4.461 4.170 0.000 0.000 0.288 254 I C 0.489 176.646 176.117 0.068 0.000 1.249 254 I CA 0.573 61.914 61.300 0.069 0.000 1.421 254 I CB -0.016 38.025 38.000 0.068 0.000 1.086 254 I HN 0.199 nan 8.210 nan 0.000 0.448 255 K N 0.625 121.070 120.400 0.074 0.000 2.688 255 K HA 0.430 4.751 4.320 0.000 0.000 0.270 255 K C -1.939 174.712 176.600 0.085 0.000 1.013 255 K CA -0.386 55.948 56.287 0.079 0.000 0.924 255 K CB 2.669 35.210 32.500 0.068 0.000 1.378 255 K HN -0.068 nan 8.250 nan 0.000 0.402 256 V N 2.493 122.473 119.914 0.110 0.000 3.113 256 V HA 0.779 4.899 4.120 0.000 0.000 0.316 256 V C -1.790 174.383 176.094 0.133 0.000 1.125 256 V CA -0.036 62.333 62.300 0.115 0.000 1.026 256 V CB 2.053 33.965 31.823 0.148 0.000 1.080 256 V HN 0.909 nan 8.190 nan 0.000 0.444 257 E N 2.391 122.611 120.200 0.034 0.000 2.400 257 E HA 0.263 4.613 4.350 0.000 0.000 0.285 257 E C -1.592 174.734 176.600 -0.456 0.000 1.005 257 E CA -0.747 55.587 56.400 -0.109 0.000 0.816 257 E CB 1.522 31.208 29.700 -0.023 0.000 1.220 257 E HN 0.722 nan 8.360 nan 0.000 0.426 258 Q N 2.212 121.386 119.800 -1.043 0.000 2.373 258 Q HA 0.225 4.565 4.340 0.000 0.000 0.255 258 Q C -0.249 175.536 176.000 -0.359 0.000 0.980 258 Q CA 0.167 55.456 55.803 -0.857 0.000 0.882 258 Q CB 0.680 28.800 28.738 -1.030 0.000 1.249 258 Q HN 0.799 nan 8.270 nan 0.000 0.438 259 I N 1.393 121.820 120.570 -0.239 0.000 4.439 259 I HA 0.289 4.459 4.170 0.000 0.000 0.331 259 I C -0.406 175.646 176.117 -0.108 0.000 1.345 259 I CA 0.060 61.276 61.300 -0.139 0.000 1.193 259 I CB 0.731 38.666 38.000 -0.109 0.000 1.221 259 I HN 0.702 nan 8.210 nan 0.000 0.429 260 E N 0.608 120.737 120.200 -0.118 0.000 3.287 260 E HA 0.384 4.734 4.350 0.000 0.000 0.355 260 E C -0.420 176.128 176.600 -0.086 0.000 1.027 260 E CA -0.029 56.320 56.400 -0.085 0.000 0.840 260 E CB 1.345 31.001 29.700 -0.074 0.000 1.273 260 E HN 0.091 nan 8.360 nan 0.000 0.458 261 A N 3.079 125.860 122.820 -0.064 0.000 2.243 261 A HA 0.553 4.873 4.320 0.000 0.000 0.195 261 A C 1.035 178.560 177.584 -0.099 0.000 1.405 261 A CA 1.134 53.138 52.037 -0.056 0.000 0.651 261 A CB -1.306 17.678 19.000 -0.026 0.000 1.010 261 A HN 1.287 nan 8.150 nan 0.000 0.506 262 G N -1.229 107.513 108.800 -0.097 0.000 3.556 262 G HA2 -0.024 3.936 3.960 0.000 0.000 0.507 262 G HA3 -0.024 3.936 3.960 0.000 0.000 0.507 262 G C 0.738 175.492 174.900 -0.243 0.000 0.819 262 G CA 0.900 45.922 45.100 -0.129 0.000 1.238 262 G HN 1.919 nan 8.290 nan 0.000 0.566 263 T N 1.726 116.107 114.554 -0.288 0.000 1.851 263 T HA -0.228 4.123 4.350 0.000 0.000 0.137 263 T C -1.081 173.116 174.700 -0.838 0.000 1.956 263 T CA 1.528 63.284 62.100 -0.574 0.000 1.002 263 T CB -1.723 66.994 68.868 -0.251 0.000 0.848 263 T HN 0.631 nan 8.240 nan 0.000 0.382 264 P HA 0.448 nan 4.420 nan 0.000 0.275 264 P C 0.262 177.452 177.300 -0.183 0.000 1.276 264 P CA 0.193 63.144 63.100 -0.249 0.000 0.782 264 P CB 0.881 32.574 31.700 -0.011 0.000 0.851 265 G N 3.500 112.198 108.800 -0.169 0.000 2.583 265 G HA2 0.487 4.447 3.960 0.000 0.000 0.280 265 G HA3 0.487 4.447 3.960 0.000 0.000 0.280 265 G C -0.699 174.161 174.900 -0.066 0.000 1.376 265 G CA -0.712 44.322 45.100 -0.111 0.000 1.043 265 G HN 0.333 nan 8.290 nan 0.000 0.538 266 R N -0.309 120.147 120.500 -0.074 0.000 2.472 266 R HA 0.332 4.672 4.340 0.000 0.000 0.294 266 R C -1.296 174.952 176.300 -0.087 0.000 1.243 266 R CA -0.509 55.550 56.100 -0.067 0.000 1.023 266 R CB 1.099 31.356 30.300 -0.072 0.000 1.157 266 R HN 0.149 nan 8.270 nan 0.000 0.530 267 L N 1.604 122.793 121.223 -0.058 0.000 2.360 267 L HA 0.553 4.893 4.340 0.000 0.000 0.271 267 L C 0.360 177.215 176.870 -0.025 0.000 1.057 267 L CA -0.569 54.224 54.840 -0.079 0.000 0.803 267 L CB 0.780 42.821 42.059 -0.030 0.000 1.207 267 L HN 0.363 nan 8.230 nan 0.000 0.445 268 R N 0.745 121.222 120.500 -0.039 0.000 2.514 268 R HA 0.806 5.146 4.340 0.000 0.000 0.301 268 R C -1.756 174.572 176.300 0.047 0.000 0.962 268 R CA -0.553 55.547 56.100 -0.000 0.000 0.882 268 R CB 1.532 31.815 30.300 -0.028 0.000 1.143 268 R HN 0.482 nan 8.270 nan 0.000 0.452 269 V N 4.913 124.890 119.914 0.105 0.000 2.448 269 V HA 0.432 4.553 4.120 0.000 0.000 0.295 269 V C -0.274 175.874 176.094 0.089 0.000 1.025 269 V CA -0.810 61.555 62.300 0.108 0.000 0.859 269 V CB 1.653 33.555 31.823 0.132 0.000 0.988 269 V HN 0.538 nan 8.190 nan 0.000 0.431 270 V N 2.894 122.853 119.914 0.074 0.000 2.850 270 V HA 1.022 5.143 4.120 0.000 0.000 0.315 270 V C 0.259 176.406 176.094 0.088 0.000 1.064 270 V CA -0.182 62.160 62.300 0.071 0.000 0.979 270 V CB 1.734 33.594 31.823 0.062 0.000 1.039 270 V HN 1.224 nan 8.190 nan 0.000 0.452 271 A N 2.776 125.664 122.820 0.113 0.000 2.583 271 A HA 0.719 5.039 4.320 0.000 0.000 0.292 271 A C -1.129 176.614 177.584 0.265 0.000 1.045 271 A CA -0.526 51.610 52.037 0.165 0.000 0.672 271 A CB 1.716 20.821 19.000 0.176 0.000 1.283 271 A HN 0.952 nan 8.150 nan 0.000 0.419 272 Q N -0.040 119.923 119.800 0.272 0.000 2.873 272 Q HA 0.822 5.163 4.340 0.000 0.000 0.297 272 Q C -0.284 175.679 176.000 -0.062 0.000 1.064 272 Q CA -0.231 55.729 55.803 0.261 0.000 0.816 272 Q CB 1.538 30.333 28.738 0.095 0.000 1.481 272 Q HN 1.388 nan 8.270 nan 0.000 0.488 273 S N -0.483 114.896 115.700 -0.534 0.000 2.537 273 S HA 0.189 4.659 4.470 0.000 0.000 0.275 273 S C 0.825 175.159 174.600 -0.444 0.000 1.272 273 S CA -0.001 57.559 58.200 -1.066 0.000 1.050 273 S CB 1.076 63.662 63.200 -1.024 0.000 0.961 273 S HN 0.801 nan 8.310 nan 0.000 0.496 274 T N 0.085 114.419 114.554 -0.366 0.000 3.055 274 T HA -0.109 4.241 4.350 0.000 0.000 0.265 274 T C 1.279 175.889 174.700 -0.150 0.000 1.111 274 T CA 1.020 63.014 62.100 -0.176 0.000 1.118 274 T CB -0.714 68.088 68.868 -0.110 0.000 0.909 274 T HN 0.766 nan 8.240 nan 0.000 0.501 275 N N 2.418 121.000 118.700 -0.198 0.000 2.197 275 N HA 0.014 4.754 4.740 0.000 0.000 0.184 275 N C 1.377 176.824 175.510 -0.105 0.000 1.030 275 N CA 1.042 54.016 53.050 -0.126 0.000 0.851 275 N CB -0.304 38.116 38.487 -0.112 0.000 1.003 275 N HN 0.591 nan 8.380 nan 0.000 0.430 276 S N -1.257 114.362 115.700 -0.135 0.000 3.831 276 S HA 0.427 4.898 4.470 0.000 0.000 0.222 276 S C 0.964 175.519 174.600 -0.075 0.000 1.036 276 S CA -0.107 58.044 58.200 -0.081 0.000 1.519 276 S CB 0.768 63.937 63.200 -0.052 0.000 1.039 276 S HN 0.186 nan 8.310 nan 0.000 0.690 277 E N 0.948 121.124 120.200 -0.040 0.000 2.357 277 E HA 0.221 4.572 4.350 0.000 0.000 0.202 277 E C 0.431 177.040 176.600 0.014 0.000 0.855 277 E CA 0.167 56.558 56.400 -0.016 0.000 1.048 277 E CB -0.548 29.152 29.700 0.000 0.000 1.037 277 E HN 0.685 nan 8.360 nan 0.000 0.499 278 E N 1.021 121.245 120.200 0.040 0.000 2.864 278 E HA -0.152 4.198 4.350 0.000 0.000 0.285 278 E C -0.473 176.225 176.600 0.163 0.000 0.965 278 E CA 0.786 57.245 56.400 0.097 0.000 0.985 278 E CB 0.238 30.017 29.700 0.131 0.000 1.000 278 E HN 0.354 nan 8.360 nan 0.000 0.475 279 I N 3.181 123.850 120.570 0.165 0.000 2.934 279 I HA 0.506 4.676 4.170 0.000 0.000 0.306 279 I C -0.509 175.694 176.117 0.143 0.000 1.110 279 I CA -1.197 60.219 61.300 0.194 0.000 1.019 279 I CB 1.782 39.852 38.000 0.116 0.000 1.227 279 I HN 0.542 nan 8.210 nan 0.000 0.434 280 I N 2.558 123.196 120.570 0.113 0.000 3.095 280 I HA 0.387 4.557 4.170 0.000 0.000 0.310 280 I C -0.987 175.138 176.117 0.013 0.000 1.196 280 I CA -0.168 61.141 61.300 0.014 0.000 0.985 280 I CB 2.237 40.173 38.000 -0.106 0.000 1.250 280 I HN 0.763 nan 8.210 nan 0.000 0.446 281 E N 3.463 123.659 120.200 -0.006 0.000 2.390 281 E HA 0.924 5.274 4.350 0.000 0.000 0.249 281 E C -0.738 175.858 176.600 -0.006 0.000 0.981 281 E CA -1.125 55.278 56.400 0.004 0.000 0.860 281 E CB 2.008 31.705 29.700 -0.004 0.000 1.278 281 E HN 0.897 nan 8.360 nan 0.000 0.416 282 G N -0.173 108.628 108.800 0.001 0.000 2.411 282 G HA2 0.350 4.311 3.960 0.000 0.000 0.295 282 G HA3 0.350 4.311 3.960 0.000 0.000 0.295 282 G C -1.783 173.060 174.900 -0.094 0.000 1.542 282 G CA -0.843 44.228 45.100 -0.048 0.000 0.814 282 G HN 0.486 nan 8.290 nan 0.000 0.557 283 E N -0.477 119.508 120.200 -0.359 0.000 2.256 283 E HA 0.710 5.060 4.350 0.000 0.000 0.267 283 E C -1.633 174.575 176.600 -0.653 0.000 0.892 283 E CA -0.718 55.497 56.400 -0.309 0.000 0.775 283 E CB 2.684 32.244 29.700 -0.233 0.000 1.207 283 E HN 0.487 nan 8.360 nan 0.000 0.420 284 Y N 0.067 120.337 120.300 -0.050 0.000 2.624 284 Y HA 0.209 4.759 4.550 0.000 0.000 0.334 284 Y C 0.545 176.419 175.900 -0.043 0.000 1.155 284 Y CA -0.988 57.083 58.100 -0.047 0.000 1.046 284 Y CB 1.393 39.825 38.460 -0.046 0.000 1.316 284 Y HN 0.418 nan 8.280 nan 0.000 0.457 285 N N -0.111 118.665 118.700 0.126 0.000 2.373 285 N HA 0.115 4.855 4.740 0.000 0.000 0.181 285 N C -0.417 175.147 175.510 0.089 0.000 1.082 285 N CA 0.595 53.684 53.050 0.064 0.000 0.885 285 N CB 0.750 39.257 38.487 0.034 0.000 0.977 285 N HN 0.562 nan 8.380 nan 0.000 0.462 286 T N -0.272 114.339 114.554 0.096 0.000 2.853 286 T HA 0.426 4.777 4.350 0.000 0.000 0.311 286 T C -1.046 173.652 174.700 -0.003 0.000 1.307 286 T CA -0.416 61.716 62.100 0.053 0.000 1.019 286 T CB 2.952 71.816 68.868 -0.007 0.000 1.264 286 T HN -0.366 nan 8.240 nan 0.000 0.497 287 V N 2.588 122.488 119.914 -0.022 0.000 2.595 287 V HA 0.371 4.491 4.120 0.000 0.000 0.269 287 V C -0.445 175.594 176.094 -0.092 0.000 0.982 287 V CA -0.587 61.663 62.300 -0.085 0.000 0.873 287 V CB 1.294 33.099 31.823 -0.029 0.000 1.051 287 V HN 0.891 nan 8.190 nan 0.000 0.466 288 M N 5.352 124.867 119.600 -0.142 0.000 2.180 288 M HA 0.541 5.021 4.480 0.000 0.000 0.358 288 M C -1.102 175.095 176.300 -0.172 0.000 1.233 288 M CA -0.253 54.953 55.300 -0.155 0.000 1.114 288 M CB 0.894 33.390 32.600 -0.173 0.000 1.594 288 M HN 0.468 nan 8.290 nan 0.000 0.467 289 L N 5.849 126.950 121.223 -0.203 0.000 2.287 289 L HA 0.445 4.785 4.340 0.000 0.000 0.280 289 L C 0.112 176.868 176.870 -0.189 0.000 1.055 289 L CA -0.565 54.149 54.840 -0.209 0.000 0.863 289 L CB 0.805 42.679 42.059 -0.308 0.000 1.245 289 L HN 0.870 nan 8.230 nan 0.000 0.432 290 A N 5.149 127.884 122.820 -0.143 0.000 3.293 290 A HA 0.400 4.720 4.320 0.000 0.000 0.282 290 A C 0.675 178.208 177.584 -0.085 0.000 1.394 290 A CA -0.360 51.604 52.037 -0.122 0.000 1.118 290 A CB -0.601 18.325 19.000 -0.123 0.000 1.133 290 A HN 0.799 nan 8.150 nan 0.000 0.627 291 I N -2.058 118.465 120.570 -0.078 0.000 3.478 291 I HA 0.606 4.776 4.170 0.000 0.000 0.347 291 I C 0.558 176.666 176.117 -0.015 0.000 1.443 291 I CA 0.171 61.449 61.300 -0.036 0.000 1.097 291 I CB -0.348 37.636 38.000 -0.027 0.000 1.598 291 I HN 0.526 nan 8.210 nan 0.000 0.474 292 G N 2.417 111.205 108.800 -0.019 0.000 2.828 292 G HA2 -0.172 3.789 3.960 0.000 0.000 0.463 292 G HA3 -0.172 3.789 3.960 0.000 0.000 0.463 292 G C -0.649 174.262 174.900 0.018 0.000 1.394 292 G CA -0.669 44.436 45.100 0.008 0.000 0.862 292 G HN 0.739 nan 8.290 nan 0.000 0.540 293 R N -0.016 120.509 120.500 0.043 0.000 2.795 293 R HA 0.611 4.951 4.340 0.000 0.000 0.275 293 R C -1.626 174.716 176.300 0.071 0.000 0.981 293 R CA -1.093 55.044 56.100 0.061 0.000 0.917 293 R CB 2.073 32.414 30.300 0.068 0.000 1.202 293 R HN 0.484 nan 8.270 nan 0.000 0.469 294 D N 1.386 121.835 120.400 0.081 0.000 2.344 294 D HA 0.259 4.899 4.640 0.000 0.000 0.239 294 D C -0.138 176.211 176.300 0.083 0.000 1.064 294 D CA -0.376 53.671 54.000 0.078 0.000 0.829 294 D CB 2.026 42.874 40.800 0.080 0.000 1.129 294 D HN 0.632 nan 8.370 nan 0.000 0.506 295 A N 1.611 124.475 122.820 0.074 0.000 2.587 295 A HA -0.024 4.297 4.320 0.000 0.000 0.233 295 A C 0.567 178.200 177.584 0.081 0.000 1.049 295 A CA 0.020 52.102 52.037 0.075 0.000 0.754 295 A CB 0.024 19.062 19.000 0.064 0.000 0.977 295 A HN 0.755 nan 8.150 nan 0.000 0.509 296 C N 2.968 122.318 119.300 0.084 0.000 2.700 296 C HA 0.368 4.828 4.460 0.000 0.000 0.529 296 C C 1.762 176.801 174.990 0.083 0.000 1.093 296 C CA 0.287 59.361 59.018 0.093 0.000 1.320 296 C CB -2.149 25.647 27.740 0.092 0.000 1.478 296 C HN 0.933 nan 8.230 nan 0.000 0.598 297 T N -2.618 111.985 114.554 0.082 0.000 3.004 297 T HA 0.063 4.413 4.350 0.000 0.000 0.266 297 T C 1.712 176.462 174.700 0.084 0.000 0.986 297 T CA -0.246 61.901 62.100 0.079 0.000 0.902 297 T CB 0.099 69.006 68.868 0.065 0.000 1.118 297 T HN 0.535 nan 8.240 nan 0.000 0.522 298 R N 2.529 123.080 120.500 0.085 0.000 2.060 298 R HA 0.155 4.495 4.340 0.000 0.000 0.225 298 R C 0.875 177.231 176.300 0.094 0.000 1.155 298 R CA 0.740 56.887 56.100 0.079 0.000 0.930 298 R CB -0.540 29.801 30.300 0.069 0.000 0.829 298 R HN 0.309 nan 8.270 nan 0.000 0.433 299 K N 2.137 122.607 120.400 0.116 0.000 3.006 299 K HA 0.154 4.474 4.320 0.000 0.000 0.265 299 K C 0.930 177.654 176.600 0.207 0.000 1.279 299 K CA 0.108 56.476 56.287 0.134 0.000 1.229 299 K CB -0.184 32.385 32.500 0.116 0.000 1.555 299 K HN 0.455 nan 8.250 nan 0.000 0.300 300 I N -4.244 116.430 120.570 0.174 0.000 4.219 300 I HA 0.290 4.461 4.170 0.000 0.000 0.329 300 I C 0.500 176.733 176.117 0.192 0.000 1.427 300 I CA -0.578 60.832 61.300 0.183 0.000 1.151 300 I CB 0.809 38.878 38.000 0.115 0.000 1.369 300 I HN 0.255 nan 8.210 nan 0.000 0.521 301 G N 2.716 111.616 108.800 0.167 0.000 2.295 301 G HA2 -0.260 3.700 3.960 0.000 0.000 0.287 301 G HA3 -0.260 3.700 3.960 0.000 0.000 0.287 301 G C 0.473 175.490 174.900 0.194 0.000 1.055 301 G CA 0.555 45.755 45.100 0.167 0.000 0.922 301 G HN 0.499 nan 8.290 nan 0.000 0.503 302 L N -0.856 120.456 121.223 0.149 0.000 2.362 302 L HA -0.034 4.306 4.340 0.000 0.000 0.219 302 L C 2.652 179.503 176.870 -0.030 0.000 1.134 302 L CA 1.740 56.622 54.840 0.070 0.000 0.807 302 L CB -0.160 41.932 42.059 0.055 0.000 0.927 302 L HN 0.499 nan 8.230 nan 0.000 0.447 303 E N -0.721 119.482 120.200 0.006 0.000 2.028 303 E HA -0.201 4.149 4.350 0.000 0.000 0.191 303 E C 2.081 178.662 176.600 -0.032 0.000 0.988 303 E CA 1.631 58.022 56.400 -0.015 0.000 0.799 303 E CB -1.011 28.693 29.700 0.008 0.000 0.755 303 E HN 0.413 nan 8.360 nan 0.000 0.447 304 T N -0.792 113.760 114.554 -0.004 0.000 2.896 304 T HA -0.170 4.180 4.350 0.000 0.000 0.270 304 T C 1.632 176.295 174.700 -0.062 0.000 1.104 304 T CA 1.525 63.623 62.100 -0.003 0.000 1.115 304 T CB -0.544 68.356 68.868 0.053 0.000 0.843 304 T HN 0.193 nan 8.240 nan 0.000 0.523 305 V N -3.945 115.866 119.914 -0.171 0.000 3.502 305 V HA 0.682 4.802 4.120 0.000 0.000 0.288 305 V C 1.370 177.332 176.094 -0.220 0.000 1.461 305 V CA -0.122 62.020 62.300 -0.263 0.000 1.029 305 V CB -0.643 30.765 31.823 -0.692 0.000 0.843 305 V HN 0.705 nan 8.190 nan 0.000 0.438 306 G N 1.182 109.884 108.800 -0.163 0.000 2.353 306 G HA2 -0.148 3.812 3.960 0.000 0.000 0.294 306 G HA3 -0.148 3.812 3.960 0.000 0.000 0.294 306 G C -0.259 174.549 174.900 -0.153 0.000 1.077 306 G CA 0.256 45.282 45.100 -0.122 0.000 1.098 306 G HN 0.868 nan 8.290 nan 0.000 0.511 307 V N 1.691 121.506 119.914 -0.165 0.000 2.370 307 V HA 0.463 4.583 4.120 0.000 0.000 0.283 307 V C 0.807 176.848 176.094 -0.088 0.000 1.023 307 V CA -0.360 61.847 62.300 -0.156 0.000 0.857 307 V CB 1.649 33.363 31.823 -0.182 0.000 0.985 307 V HN 0.731 nan 8.190 nan 0.000 0.443 308 K N 6.701 127.055 120.400 -0.077 0.000 2.249 308 K HA 0.711 5.031 4.320 0.000 0.000 0.280 308 K C -0.559 176.019 176.600 -0.037 0.000 1.033 308 K CA -0.328 55.930 56.287 -0.049 0.000 0.946 308 K CB 1.398 33.870 32.500 -0.046 0.000 1.005 308 K HN 0.740 nan 8.250 nan 0.000 0.469 309 I N -0.740 119.818 120.570 -0.020 0.000 2.865 309 I HA 0.309 4.479 4.170 0.000 0.000 0.302 309 I C -0.877 175.237 176.117 -0.005 0.000 1.140 309 I CA -1.101 60.193 61.300 -0.009 0.000 1.021 309 I CB 2.127 40.130 38.000 0.005 0.000 1.233 309 I HN 0.681 nan 8.210 nan 0.000 0.427 310 N N 4.203 122.902 118.700 -0.002 0.000 2.454 310 N HA -0.047 4.693 4.740 0.000 0.000 0.285 310 N C 0.792 176.307 175.510 0.008 0.000 1.233 310 N CA 0.335 53.385 53.050 0.001 0.000 1.036 310 N CB 0.325 38.812 38.487 0.001 0.000 1.423 310 N HN 0.631 nan 8.380 nan 0.000 0.495 311 E N 2.009 122.213 120.200 0.007 0.000 2.324 311 E HA -0.271 4.079 4.350 0.000 0.000 0.205 311 E C 1.300 177.909 176.600 0.016 0.000 1.031 311 E CA 1.080 57.487 56.400 0.012 0.000 0.836 311 E CB 0.194 29.899 29.700 0.008 0.000 0.742 311 E HN 0.686 nan 8.360 nan 0.000 0.491 312 K N 0.058 120.466 120.400 0.014 0.000 2.029 312 K HA -0.076 4.244 4.320 0.000 0.000 0.205 312 K C 2.255 178.868 176.600 0.022 0.000 1.042 312 K CA 1.685 57.982 56.287 0.017 0.000 0.949 312 K CB -0.087 32.421 32.500 0.013 0.000 0.740 312 K HN 0.188 nan 8.250 nan 0.000 0.442 313 T N -3.097 111.470 114.554 0.021 0.000 2.985 313 T HA 0.121 4.471 4.350 0.000 0.000 0.266 313 T C 1.498 176.217 174.700 0.032 0.000 1.076 313 T CA 1.274 63.390 62.100 0.026 0.000 1.135 313 T CB 0.052 68.933 68.868 0.022 0.000 0.890 313 T HN 0.514 nan 8.240 nan 0.000 0.480 314 G N 1.334 110.152 108.800 0.030 0.000 2.234 314 G HA2 -0.215 3.746 3.960 0.000 0.000 0.235 314 G HA3 -0.215 3.746 3.960 0.000 0.000 0.235 314 G C 0.253 175.174 174.900 0.036 0.000 0.997 314 G CA 0.087 45.209 45.100 0.037 0.000 0.623 314 G HN 0.650 nan 8.290 nan 0.000 0.514 315 K N 0.405 120.823 120.400 0.030 0.000 2.286 315 K HA 0.462 4.782 4.320 0.000 0.000 0.256 315 K C 0.453 177.063 176.600 0.016 0.000 0.999 315 K CA 0.103 56.405 56.287 0.026 0.000 0.908 315 K CB 0.708 33.219 32.500 0.019 0.000 0.981 315 K HN 0.387 nan 8.250 nan 0.000 0.500 316 I N 2.899 123.477 120.570 0.013 0.000 2.382 316 I HA 0.191 4.361 4.170 0.000 0.000 0.286 316 I C -2.255 173.854 176.117 -0.014 0.000 1.002 316 I CA -2.472 58.829 61.300 0.002 0.000 1.135 316 I CB 1.824 39.831 38.000 0.012 0.000 1.288 316 I HN 0.170 nan 8.210 nan 0.000 0.448 317 P HA 0.155 nan 4.420 nan 0.000 0.268 317 P C -0.813 176.460 177.300 -0.045 0.000 1.205 317 P CA -0.026 63.050 63.100 -0.039 0.000 0.771 317 P CB 1.068 32.745 31.700 -0.039 0.000 0.858 318 V N 1.535 121.417 119.914 -0.053 0.000 3.120 318 V HA 0.382 4.502 4.120 0.000 0.000 0.303 318 V C 0.156 176.220 176.094 -0.050 0.000 1.238 318 V CA -0.465 61.806 62.300 -0.048 0.000 1.008 318 V CB 2.446 34.254 31.823 -0.025 0.000 1.064 318 V HN 0.720 nan 8.190 nan 0.000 0.434 319 T N 0.259 114.792 114.554 -0.036 0.000 2.726 319 T HA 0.118 4.468 4.350 0.000 0.000 0.294 319 T C 0.788 175.481 174.700 -0.012 0.000 1.013 319 T CA 0.501 62.587 62.100 -0.024 0.000 0.996 319 T CB 0.444 69.305 68.868 -0.011 0.000 1.016 319 T HN 0.875 nan 8.240 nan 0.000 0.529 320 D N -1.115 119.282 120.400 -0.004 0.000 2.358 320 D HA -0.019 4.621 4.640 0.000 0.000 0.241 320 D C 0.777 177.114 176.300 0.061 0.000 1.094 320 D CA 0.366 54.373 54.000 0.012 0.000 0.907 320 D CB -0.308 40.501 40.800 0.015 0.000 0.893 320 D HN 0.824 nan 8.370 nan 0.000 0.528 321 E N -0.134 120.111 120.200 0.074 0.000 2.812 321 E HA 0.070 4.420 4.350 0.000 0.000 0.211 321 E C -0.483 176.218 176.600 0.168 0.000 0.986 321 E CA -0.239 56.226 56.400 0.109 0.000 1.119 321 E CB 0.378 30.141 29.700 0.106 0.000 1.046 321 E HN 0.028 nan 8.360 nan 0.000 0.474 322 E N 0.876 121.161 120.200 0.142 0.000 2.791 322 E HA -0.247 4.103 4.350 0.000 0.000 0.271 322 E C -0.209 176.542 176.600 0.251 0.000 1.044 322 E CA 0.738 57.240 56.400 0.171 0.000 0.814 322 E CB -1.318 28.496 29.700 0.189 0.000 1.400 322 E HN 0.330 nan 8.360 nan 0.000 0.423 323 Q N 0.713 120.596 119.800 0.139 0.000 2.241 323 Q HA 0.446 4.786 4.340 0.000 0.000 0.254 323 Q C 0.473 176.364 176.000 -0.182 0.000 0.917 323 Q CA 0.055 55.773 55.803 -0.141 0.000 0.919 323 Q CB 1.002 29.634 28.738 -0.176 0.000 1.237 323 Q HN 0.278 nan 8.270 nan 0.000 0.434 324 T N 0.246 114.631 114.554 -0.281 0.000 2.793 324 T HA 0.108 4.458 4.350 0.000 0.000 0.299 324 T C 0.975 175.552 174.700 -0.206 0.000 1.038 324 T CA 0.195 62.175 62.100 -0.200 0.000 0.948 324 T CB 0.246 68.992 68.868 -0.204 0.000 1.231 324 T HN 0.813 nan 8.240 nan 0.000 0.538 325 N N -0.739 117.861 118.700 -0.166 0.000 2.381 325 N HA -0.020 4.720 4.740 0.000 0.000 0.182 325 N C 0.117 175.525 175.510 -0.170 0.000 1.025 325 N CA 0.273 53.240 53.050 -0.139 0.000 0.888 325 N CB -0.440 37.984 38.487 -0.106 0.000 0.965 325 N HN 0.359 nan 8.380 nan 0.000 0.438 326 V N 1.852 121.613 119.914 -0.256 0.000 2.334 326 V HA 0.206 4.326 4.120 0.000 0.000 0.267 326 V C -1.409 174.451 176.094 -0.390 0.000 1.040 326 V CA -1.474 60.630 62.300 -0.327 0.000 0.866 326 V CB 1.260 32.769 31.823 -0.523 0.000 1.019 326 V HN 0.004 nan 8.190 nan 0.000 0.468 327 P HA -0.207 nan 4.420 nan 0.000 0.218 327 P C 0.941 178.172 177.300 -0.115 0.000 1.147 327 P CA 1.711 64.726 63.100 -0.142 0.000 0.827 327 P CB -0.043 31.674 31.700 0.030 0.000 0.778 328 Y N -3.065 117.171 120.300 -0.105 0.000 2.457 328 Y HA 0.440 4.990 4.550 0.000 0.000 0.263 328 Y C 0.428 176.348 175.900 0.033 0.000 1.164 328 Y CA -0.899 57.202 58.100 0.002 0.000 1.274 328 Y CB -0.561 37.880 38.460 -0.032 0.000 1.097 328 Y HN -0.189 nan 8.280 nan 0.000 0.523 329 I N 1.378 121.632 120.570 -0.526 0.000 2.406 329 I HA 0.351 4.521 4.170 0.000 0.000 0.290 329 I C -1.245 174.671 176.117 -0.335 0.000 0.999 329 I CA -0.934 60.186 61.300 -0.301 0.000 1.124 329 I CB 1.305 38.996 38.000 -0.515 0.000 1.289 329 I HN -0.037 nan 8.210 nan 0.000 0.441 330 Y N 3.857 124.171 120.300 0.024 0.000 2.598 330 Y HA 0.822 5.372 4.550 0.000 0.000 0.340 330 Y C 0.183 176.111 175.900 0.046 0.000 1.038 330 Y CA -0.981 57.131 58.100 0.021 0.000 1.100 330 Y CB 2.052 40.528 38.460 0.027 0.000 1.281 330 Y HN 0.560 nan 8.280 nan 0.000 0.488 331 A N 1.559 124.501 122.820 0.203 0.000 2.449 331 A HA 0.837 5.158 4.320 0.000 0.000 0.302 331 A C -1.794 175.869 177.584 0.131 0.000 1.048 331 A CA -0.536 51.582 52.037 0.136 0.000 0.708 331 A CB 1.231 20.280 19.000 0.082 0.000 1.274 331 A HN 0.577 nan 8.150 nan 0.000 0.410 332 I N 0.260 120.896 120.570 0.110 0.000 2.969 332 I HA 0.762 4.932 4.170 0.000 0.000 0.307 332 I C 0.679 176.852 176.117 0.094 0.000 1.149 332 I CA 1.065 62.430 61.300 0.107 0.000 1.008 332 I CB 2.214 40.266 38.000 0.087 0.000 1.232 332 I HN 1.819 nan 8.210 nan 0.000 0.435 333 G N 3.828 112.693 108.800 0.108 0.000 2.642 333 G HA2 -0.224 3.736 3.960 0.000 0.000 0.231 333 G HA3 -0.224 3.736 3.960 0.000 0.000 0.231 333 G C 0.307 175.266 174.900 0.098 0.000 1.338 333 G CA 0.198 45.354 45.100 0.094 0.000 0.883 333 G HN 0.591 nan 8.290 nan 0.000 0.570 334 D N 0.212 120.664 120.400 0.087 0.000 2.157 334 D HA -0.199 4.441 4.640 0.000 0.000 0.191 334 D C 2.572 178.918 176.300 0.076 0.000 1.004 334 D CA 2.188 56.241 54.000 0.087 0.000 0.854 334 D CB -0.416 40.436 40.800 0.087 0.000 0.936 334 D HN 0.858 nan 8.370 nan 0.000 0.446 335 I N -1.421 119.192 120.570 0.070 0.000 2.502 335 I HA -0.162 4.008 4.170 0.000 0.000 0.258 335 I C 0.737 176.884 176.117 0.050 0.000 1.172 335 I CA 0.122 61.458 61.300 0.061 0.000 1.430 335 I CB -0.462 37.574 38.000 0.060 0.000 1.086 335 I HN -0.119 nan 8.210 nan 0.000 0.440 336 L N 1.780 123.035 121.223 0.053 0.000 2.492 336 L HA 0.070 4.411 4.340 0.000 0.000 0.280 336 L C 0.571 177.447 176.870 0.009 0.000 1.240 336 L CA 0.661 55.517 54.840 0.028 0.000 0.831 336 L CB -0.032 42.046 42.059 0.033 0.000 1.100 336 L HN 0.323 nan 8.230 nan 0.000 0.505 337 E N 1.701 121.889 120.200 -0.020 0.000 2.191 337 E HA 0.116 4.466 4.350 0.000 0.000 0.278 337 E C -0.542 176.024 176.600 -0.056 0.000 0.972 337 E CA -0.422 55.963 56.400 -0.025 0.000 0.804 337 E CB 0.527 30.212 29.700 -0.025 0.000 1.110 337 E HN 0.625 nan 8.360 nan 0.000 0.394 338 D N 2.180 122.557 120.400 -0.039 0.000 2.837 338 D HA -0.161 4.479 4.640 0.000 0.000 0.230 338 D C -0.200 176.048 176.300 -0.088 0.000 1.152 338 D CA 0.881 54.850 54.000 -0.052 0.000 0.736 338 D CB -0.139 40.624 40.800 -0.062 0.000 1.084 338 D HN 0.306 nan 8.370 nan 0.000 0.429 339 K N -0.389 119.975 120.400 -0.060 0.000 2.512 339 K HA 0.628 4.948 4.320 0.000 0.000 0.272 339 K C -0.092 176.564 176.600 0.094 0.000 1.033 339 K CA -0.688 55.577 56.287 -0.038 0.000 1.096 339 K CB 0.641 33.138 32.500 -0.006 0.000 1.498 339 K HN -0.020 nan 8.250 nan 0.000 0.629 340 V N 2.041 122.077 119.914 0.203 0.000 2.380 340 V HA 0.224 4.344 4.120 0.000 0.000 0.286 340 V C -1.194 174.973 176.094 0.123 0.000 1.015 340 V CA -0.608 61.775 62.300 0.139 0.000 0.834 340 V CB 1.040 32.941 31.823 0.129 0.000 1.009 340 V HN 0.518 nan 8.190 nan 0.000 0.428 341 E N 6.848 127.114 120.200 0.109 0.000 2.311 341 E HA 0.252 4.602 4.350 0.000 0.000 0.285 341 E C -0.671 175.997 176.600 0.113 0.000 1.122 341 E CA 0.693 57.165 56.400 0.119 0.000 1.145 341 E CB -0.458 29.327 29.700 0.142 0.000 1.066 341 E HN 0.608 nan 8.360 nan 0.000 0.461 342 L N 0.715 121.987 121.223 0.083 0.000 2.455 342 L HA 0.225 4.566 4.340 0.000 0.000 0.264 342 L C 1.268 178.161 176.870 0.039 0.000 0.968 342 L CA -0.610 54.264 54.840 0.057 0.000 0.827 342 L CB 2.133 44.207 42.059 0.024 0.000 1.317 342 L HN 0.172 nan 8.230 nan 0.000 0.407 343 T N 1.747 116.322 114.554 0.036 0.000 2.624 343 T HA -0.121 4.229 4.350 0.000 0.000 0.268 343 T C -1.064 173.636 174.700 0.001 0.000 1.041 343 T CA 1.948 64.058 62.100 0.017 0.000 1.159 343 T CB -0.539 68.336 68.868 0.012 0.000 0.863 343 T HN 0.483 nan 8.240 nan 0.000 0.434 344 P HA -0.070 nan 4.420 nan 0.000 0.218 344 P C 1.799 179.070 177.300 -0.048 0.000 1.148 344 P CA 0.869 63.955 63.100 -0.024 0.000 0.822 344 P CB -0.315 31.369 31.700 -0.026 0.000 0.784 345 V N -2.454 117.428 119.914 -0.055 0.000 2.488 345 V HA -0.054 4.066 4.120 0.000 0.000 0.246 345 V C 2.169 178.219 176.094 -0.074 0.000 1.046 345 V CA 1.690 63.923 62.300 -0.111 0.000 1.053 345 V CB -1.815 29.933 31.823 -0.126 0.000 0.679 345 V HN 0.036 nan 8.190 nan 0.000 0.458 346 A N 2.013 124.825 122.820 -0.013 0.000 1.908 346 A HA -0.156 4.164 4.320 0.000 0.000 0.218 346 A C 2.263 179.844 177.584 -0.006 0.000 1.181 346 A CA 2.441 54.485 52.037 0.012 0.000 0.627 346 A CB -0.824 18.190 19.000 0.023 0.000 0.818 346 A HN 0.949 nan 8.150 nan 0.000 0.445 347 I N -3.462 117.098 120.570 -0.017 0.000 2.315 347 I HA -0.222 3.948 4.170 0.000 0.000 0.248 347 I C 2.217 178.318 176.117 -0.026 0.000 1.117 347 I CA 1.712 63.003 61.300 -0.015 0.000 1.404 347 I CB -0.619 37.375 38.000 -0.009 0.000 1.071 347 I HN 0.228 nan 8.210 nan 0.000 0.419 348 Q N 1.655 121.421 119.800 -0.055 0.000 2.020 348 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 348 Q C 2.581 178.543 176.000 -0.064 0.000 0.982 348 Q CA 2.122 57.881 55.803 -0.073 0.000 0.838 348 Q CB -0.327 28.335 28.738 -0.127 0.000 0.899 348 Q HN 0.720 nan 8.270 nan 0.000 0.423 349 A N 0.881 123.657 122.820 -0.072 0.000 1.892 349 A HA -0.172 4.148 4.320 0.000 0.000 0.218 349 A C 2.318 179.905 177.584 0.004 0.000 1.188 349 A CA 2.080 54.109 52.037 -0.013 0.000 0.631 349 A CB -1.286 17.748 19.000 0.057 0.000 0.822 349 A HN 0.495 nan 8.150 nan 0.000 0.447 350 G N -1.005 107.799 108.800 0.005 0.000 2.446 350 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 350 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 350 G C 1.780 176.685 174.900 0.008 0.000 1.168 350 G CA 1.073 46.178 45.100 0.008 0.000 0.771 350 G HN 0.538 nan 8.290 nan 0.000 0.551 351 R N -0.259 120.245 120.500 0.008 0.000 2.081 351 R HA 0.090 4.430 4.340 0.000 0.000 0.235 351 R C 2.621 178.936 176.300 0.025 0.000 1.131 351 R CA 1.021 57.135 56.100 0.024 0.000 0.960 351 R CB -0.314 29.993 30.300 0.013 0.000 0.856 351 R HN 0.388 nan 8.270 nan 0.000 0.436 352 L N 0.527 121.747 121.223 -0.004 0.000 2.109 352 L HA -0.156 4.185 4.340 0.000 0.000 0.207 352 L C 2.444 179.286 176.870 -0.046 0.000 1.086 352 L CA 0.343 55.173 54.840 -0.017 0.000 0.760 352 L CB -0.418 41.627 42.059 -0.024 0.000 0.910 352 L HN 0.256 nan 8.230 nan 0.000 0.437 353 L N 0.595 121.784 121.223 -0.057 0.000 2.013 353 L HA -0.203 4.137 4.340 0.000 0.000 0.212 353 L C 2.631 179.384 176.870 -0.194 0.000 1.073 353 L CA 2.201 56.962 54.840 -0.132 0.000 0.753 353 L CB -0.814 41.166 42.059 -0.132 0.000 0.890 353 L HN 0.147 nan 8.230 nan 0.000 0.432 354 A N -1.128 121.639 122.820 -0.089 0.000 1.883 354 A HA -0.281 4.039 4.320 0.000 0.000 0.217 354 A C 2.227 179.758 177.584 -0.088 0.000 1.186 354 A CA 1.932 53.960 52.037 -0.015 0.000 0.624 354 A CB -0.713 18.397 19.000 0.183 0.000 0.822 354 A HN 0.683 nan 8.150 nan 0.000 0.444 355 Q N -0.887 118.890 119.800 -0.038 0.000 2.135 355 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 355 Q C 2.389 178.257 176.000 -0.220 0.000 0.981 355 Q CA 1.532 57.263 55.803 -0.120 0.000 0.856 355 Q CB -0.146 28.591 28.738 -0.000 0.000 0.902 355 Q HN 0.620 nan 8.270 nan 0.000 0.425 356 R N 0.015 120.397 120.500 -0.197 0.000 2.062 356 R HA -0.034 4.306 4.340 0.000 0.000 0.229 356 R C 2.310 178.428 176.300 -0.303 0.000 1.128 356 R CA 0.872 56.852 56.100 -0.200 0.000 0.960 356 R CB -0.195 30.014 30.300 -0.151 0.000 0.855 356 R HN 0.250 nan 8.270 nan 0.000 0.432 357 L N -0.532 120.399 121.223 -0.487 0.000 2.141 357 L HA -0.127 4.213 4.340 0.000 0.000 0.209 357 L C 0.761 177.117 176.870 -0.857 0.000 1.094 357 L CA 1.222 55.591 54.840 -0.786 0.000 0.763 357 L CB -0.032 41.260 42.059 -1.278 0.000 0.908 357 L HN 0.240 nan 8.230 nan 0.000 0.437 358 Y N -1.712 118.429 120.300 -0.265 0.000 2.698 358 Y HA 0.532 5.082 4.550 0.000 0.000 0.261 358 Y C 0.696 176.212 175.900 -0.640 0.000 1.104 358 Y CA -0.177 57.718 58.100 -0.343 0.000 1.145 358 Y CB 0.334 38.646 38.460 -0.246 0.000 1.191 358 Y HN 0.001 nan 8.280 nan 0.000 0.564 359 A N -0.976 121.591 122.820 -0.422 0.000 2.584 359 A HA 0.510 4.830 4.320 0.000 0.000 0.220 359 A C 1.478 178.954 177.584 -0.181 0.000 1.182 359 A CA 0.158 51.959 52.037 -0.393 0.000 1.043 359 A CB -0.566 18.054 19.000 -0.634 0.000 1.164 359 A HN 0.659 nan 8.150 nan 0.000 0.506 360 G N 0.451 109.158 108.800 -0.154 0.000 2.225 360 G HA2 -0.192 3.768 3.960 0.000 0.000 0.267 360 G HA3 -0.192 3.768 3.960 0.000 0.000 0.267 360 G C 0.389 175.243 174.900 -0.077 0.000 1.024 360 G CA 0.949 45.994 45.100 -0.092 0.000 0.784 360 G HN 1.657 nan 8.290 nan 0.000 0.507 361 S N -0.349 115.292 115.700 -0.097 0.000 2.528 361 S HA 0.520 4.990 4.470 0.000 0.000 0.277 361 S C 1.578 176.146 174.600 -0.053 0.000 1.297 361 S CA 0.893 59.055 58.200 -0.063 0.000 1.052 361 S CB 0.810 63.972 63.200 -0.062 0.000 0.917 361 S HN 1.169 nan 8.310 nan 0.000 0.492 362 T N 1.878 116.413 114.554 -0.032 0.000 3.134 362 T HA 0.279 4.630 4.350 0.000 0.000 0.260 362 T C 0.108 174.800 174.700 -0.014 0.000 1.027 362 T CA -0.368 61.719 62.100 -0.022 0.000 0.913 362 T CB -0.256 68.603 68.868 -0.014 0.000 1.046 362 T HN 0.314 nan 8.240 nan 0.000 0.553 363 V N 2.632 122.536 119.914 -0.017 0.000 2.530 363 V HA 0.340 4.461 4.120 0.000 0.000 0.282 363 V C 0.184 176.276 176.094 -0.004 0.000 1.048 363 V CA -0.600 61.695 62.300 -0.010 0.000 0.997 363 V CB 0.743 32.558 31.823 -0.013 0.000 0.987 363 V HN 0.458 nan 8.190 nan 0.000 0.477 364 K N 3.092 123.498 120.400 0.010 0.000 2.118 364 K HA 0.508 4.828 4.320 0.000 0.000 0.254 364 K C -0.491 176.129 176.600 0.034 0.000 0.961 364 K CA -0.613 55.695 56.287 0.035 0.000 0.876 364 K CB 1.616 34.148 32.500 0.053 0.000 1.077 364 K HN 0.647 nan 8.250 nan 0.000 0.440 365 C N 2.152 121.490 119.300 0.063 0.000 2.629 365 C HA 0.087 4.547 4.460 0.000 0.000 0.410 365 C C 0.005 175.007 174.990 0.019 0.000 1.339 365 C CA -0.146 58.853 59.018 -0.031 0.000 1.810 365 C CB -0.832 26.844 27.740 -0.107 0.000 2.549 365 C HN 0.683 nan 8.230 nan 0.000 0.589 366 D N 4.290 124.643 120.400 -0.078 0.000 2.441 366 D HA 0.199 4.839 4.640 0.000 0.000 0.221 366 D C -0.127 176.151 176.300 -0.036 0.000 1.156 366 D CA -0.149 53.858 54.000 0.012 0.000 0.896 366 D CB 0.189 40.983 40.800 -0.011 0.000 1.028 366 D HN 0.677 nan 8.370 nan 0.000 0.509 367 Y N 1.459 121.756 120.300 -0.005 0.000 2.470 367 Y HA 0.138 4.688 4.550 0.000 0.000 0.302 367 Y C 0.629 176.524 175.900 -0.008 0.000 1.194 367 Y CA -0.131 57.965 58.100 -0.006 0.000 1.271 367 Y CB 0.054 38.513 38.460 -0.002 0.000 1.092 367 Y HN 0.163 nan 8.280 nan 0.000 0.513 368 E N 0.941 121.209 120.200 0.113 0.000 2.197 368 E HA 0.150 4.500 4.350 0.000 0.000 0.281 368 E C 0.149 176.765 176.600 0.027 0.000 0.995 368 E CA -0.305 56.136 56.400 0.068 0.000 0.808 368 E CB 0.582 30.317 29.700 0.059 0.000 1.093 368 E HN 0.247 nan 8.360 nan 0.000 0.394 369 N N 0.437 119.150 118.700 0.021 0.000 2.735 369 N HA -0.158 4.582 4.740 0.000 0.000 0.248 369 N C -0.536 174.957 175.510 -0.028 0.000 1.083 369 N CA 0.390 53.437 53.050 -0.005 0.000 0.703 369 N CB -1.355 37.125 38.487 -0.011 0.000 1.005 369 N HN 0.167 nan 8.380 nan 0.000 0.550 370 V N 2.295 122.197 119.914 -0.021 0.000 2.450 370 V HA 0.107 4.228 4.120 0.000 0.000 0.281 370 V C -1.006 175.056 176.094 -0.053 0.000 1.019 370 V CA -0.675 61.601 62.300 -0.041 0.000 1.062 370 V CB 0.536 32.343 31.823 -0.027 0.000 0.979 370 V HN 0.143 nan 8.190 nan 0.000 0.477 371 P HA 0.216 nan 4.420 nan 0.000 0.269 371 P C -0.291 176.959 177.300 -0.083 0.000 1.215 371 P CA 0.111 63.157 63.100 -0.091 0.000 0.780 371 P CB 1.198 32.830 31.700 -0.112 0.000 0.898 372 T N -0.510 113.980 114.554 -0.106 0.000 2.885 372 T HA 0.538 4.888 4.350 0.000 0.000 0.322 372 T C -1.698 172.867 174.700 -0.224 0.000 1.387 372 T CA -0.392 61.637 62.100 -0.119 0.000 1.041 372 T CB 1.378 70.211 68.868 -0.058 0.000 1.287 372 T HN 0.663 nan 8.240 nan 0.000 0.491 373 T N 1.940 116.320 114.554 -0.290 0.000 3.237 373 T HA 0.561 4.911 4.350 0.000 0.000 0.319 373 T C -1.220 173.087 174.700 -0.656 0.000 1.037 373 T CA -0.470 61.330 62.100 -0.500 0.000 1.048 373 T CB 0.955 69.519 68.868 -0.506 0.000 1.081 373 T HN 0.506 nan 8.240 nan 0.000 0.455 374 V N 5.925 125.501 119.914 -0.564 0.000 2.461 374 V HA 0.385 4.506 4.120 0.000 0.000 0.275 374 V C 0.056 175.892 176.094 -0.430 0.000 1.047 374 V CA -0.365 61.711 62.300 -0.374 0.000 0.955 374 V CB 0.303 31.992 31.823 -0.222 0.000 0.988 374 V HN 0.908 nan 8.190 nan 0.000 0.471 375 F N 3.592 123.496 119.950 -0.077 0.000 2.752 375 F HA 0.189 4.716 4.527 0.000 0.000 0.332 375 F C 1.499 177.098 175.800 -0.334 0.000 1.188 375 F CA -0.516 57.327 58.000 -0.261 0.000 1.296 375 F CB -0.382 38.402 39.000 -0.359 0.000 1.526 375 F HN 0.586 nan 8.300 nan 0.000 0.576 376 T N -2.582 111.955 114.554 -0.030 0.000 2.732 376 T HA 0.159 4.509 4.350 0.000 0.000 0.287 376 T C -1.513 173.258 174.700 0.118 0.000 0.993 376 T CA -1.643 60.490 62.100 0.056 0.000 0.966 376 T CB 0.789 69.708 68.868 0.084 0.000 1.047 376 T HN -0.039 nan 8.240 nan 0.000 0.527 377 P HA -0.017 nan 4.420 nan 0.000 0.217 377 P C 0.191 177.603 177.300 0.187 0.000 1.151 377 P CA 0.709 63.962 63.100 0.255 0.000 0.849 377 P CB 0.016 31.853 31.700 0.228 0.000 0.787 378 L N 0.211 121.457 121.223 0.039 0.000 2.301 378 L HA 0.227 4.567 4.340 0.000 0.000 0.278 378 L C -0.069 176.833 176.870 0.053 0.000 1.022 378 L CA -0.733 54.065 54.840 -0.069 0.000 0.854 378 L CB 0.073 41.858 42.059 -0.457 0.000 1.226 378 L HN -0.150 nan 8.230 nan 0.000 0.429 379 E N 3.070 123.346 120.200 0.126 0.000 2.502 379 E HA -0.075 4.275 4.350 0.000 0.000 0.261 379 E C -1.341 175.328 176.600 0.115 0.000 0.974 379 E CA 0.626 57.065 56.400 0.064 0.000 0.936 379 E CB 0.506 30.260 29.700 0.089 0.000 0.926 379 E HN 0.414 nan 8.360 nan 0.000 0.459 380 Y N 2.006 122.230 120.300 -0.127 0.000 2.338 380 Y HA 0.479 5.029 4.550 0.000 0.000 0.328 380 Y C -0.256 175.586 175.900 -0.097 0.000 0.965 380 Y CA -1.100 56.963 58.100 -0.062 0.000 1.208 380 Y CB 1.025 39.444 38.460 -0.068 0.000 1.132 380 Y HN 0.459 nan 8.280 nan 0.000 0.469 381 G N 3.210 111.942 108.800 -0.113 0.000 2.389 381 G HA2 0.786 4.746 3.960 0.000 0.000 0.328 381 G HA3 0.786 4.746 3.960 0.000 0.000 0.328 381 G C -1.536 173.172 174.900 -0.320 0.000 1.133 381 G CA -0.327 44.616 45.100 -0.262 0.000 0.891 381 G HN 1.074 nan 8.290 nan 0.000 0.485 382 A N -0.561 122.072 122.820 -0.311 0.000 2.612 382 A HA 0.721 5.041 4.320 0.000 0.000 0.293 382 A C -1.191 176.314 177.584 -0.132 0.000 1.075 382 A CA -0.454 51.456 52.037 -0.211 0.000 0.680 382 A CB 1.536 20.370 19.000 -0.276 0.000 1.279 382 A HN 1.899 nan 8.150 nan 0.000 0.411 383 C N 0.792 120.014 119.300 -0.130 0.000 2.947 383 C HA 0.769 5.229 4.460 0.000 0.000 0.401 383 C C 0.333 175.274 174.990 -0.081 0.000 1.019 383 C CA 1.324 60.282 59.018 -0.099 0.000 1.230 383 C CB 0.396 28.057 27.740 -0.132 0.000 1.644 383 C HN 3.034 nan 8.230 nan 0.000 0.523 384 G N 4.473 113.249 108.800 -0.040 0.000 2.526 384 G HA2 -0.000 3.960 3.960 0.000 0.000 0.250 384 G HA3 -0.000 3.960 3.960 0.000 0.000 0.250 384 G C -0.951 173.980 174.900 0.052 0.000 1.289 384 G CA -0.474 44.629 45.100 0.004 0.000 0.947 384 G HN 1.186 nan 8.290 nan 0.000 0.517 385 L N 1.062 122.342 121.223 0.095 0.000 2.483 385 L HA 0.421 4.762 4.340 0.000 0.000 0.276 385 L C 1.741 178.759 176.870 0.246 0.000 1.213 385 L CA 0.219 55.145 54.840 0.144 0.000 0.843 385 L CB 0.773 42.919 42.059 0.144 0.000 1.107 385 L HN 1.000 nan 8.230 nan 0.000 0.487 386 S N 0.835 116.676 115.700 0.235 0.000 2.634 386 S HA 0.082 4.552 4.470 0.000 0.000 0.261 386 S C 0.836 175.520 174.600 0.141 0.000 1.271 386 S CA -0.372 57.983 58.200 0.259 0.000 0.985 386 S CB 1.380 64.689 63.200 0.182 0.000 0.968 386 S HN 0.745 nan 8.310 nan 0.000 0.568 387 E N 0.924 121.144 120.200 0.034 0.000 2.017 387 E HA -0.212 4.138 4.350 0.000 0.000 0.193 387 E C 2.091 178.716 176.600 0.041 0.000 0.997 387 E CA 1.497 57.908 56.400 0.017 0.000 0.804 387 E CB -0.315 29.363 29.700 -0.036 0.000 0.757 387 E HN 0.822 nan 8.360 nan 0.000 0.448 388 E N 0.982 121.204 120.200 0.038 0.000 2.097 388 E HA -0.292 4.058 4.350 0.000 0.000 0.196 388 E C 2.007 178.645 176.600 0.063 0.000 1.000 388 E CA 1.617 58.042 56.400 0.043 0.000 0.804 388 E CB -0.409 29.314 29.700 0.039 0.000 0.740 388 E HN 0.089 nan 8.360 nan 0.000 0.454 389 K N 1.679 122.127 120.400 0.079 0.000 2.217 389 K HA 0.054 4.375 4.320 0.000 0.000 0.202 389 K C 2.041 178.723 176.600 0.137 0.000 1.051 389 K CA 1.357 57.700 56.287 0.094 0.000 0.952 389 K CB -0.432 32.124 32.500 0.093 0.000 0.736 389 K HN 0.167 nan 8.250 nan 0.000 0.453 390 A N 0.566 123.469 122.820 0.138 0.000 1.930 390 A HA -0.077 4.243 4.320 0.000 0.000 0.217 390 A C 2.260 179.974 177.584 0.217 0.000 1.175 390 A CA 1.806 53.947 52.037 0.173 0.000 0.627 390 A CB -0.923 18.123 19.000 0.076 0.000 0.815 390 A HN 0.272 nan 8.150 nan 0.000 0.443 391 V N -1.896 118.097 119.914 0.132 0.000 2.407 391 V HA -0.118 4.002 4.120 0.000 0.000 0.245 391 V C 1.923 178.084 176.094 0.112 0.000 1.041 391 V CA 2.201 64.570 62.300 0.116 0.000 1.040 391 V CB -0.913 30.947 31.823 0.062 0.000 0.671 391 V HN 0.608 nan 8.190 nan 0.000 0.455 392 E N 0.291 120.545 120.200 0.091 0.000 2.510 392 E HA -0.221 4.130 4.350 0.000 0.000 0.202 392 E C 1.972 178.601 176.600 0.047 0.000 1.072 392 E CA 1.240 57.675 56.400 0.059 0.000 0.883 392 E CB 0.076 29.805 29.700 0.049 0.000 0.818 392 E HN 0.794 nan 8.360 nan 0.000 0.548 393 K N -1.224 119.233 120.400 0.095 0.000 2.412 393 K HA 0.064 4.384 4.320 0.000 0.000 0.201 393 K C 0.796 177.293 176.600 -0.171 0.000 1.275 393 K CA 0.042 56.312 56.287 -0.029 0.000 0.910 393 K CB 0.302 32.821 32.500 0.032 0.000 1.346 393 K HN -0.007 nan 8.250 nan 0.000 0.490 394 F N 1.093 121.052 119.950 0.016 0.000 2.678 394 F HA 0.388 4.915 4.527 0.000 0.000 0.305 394 F C 0.336 176.142 175.800 0.010 0.000 1.090 394 F CA 0.221 58.230 58.000 0.014 0.000 1.272 394 F CB 1.316 40.327 39.000 0.019 0.000 1.060 394 F HN 0.191 nan 8.300 nan 0.000 0.576 395 G N 1.679 110.576 108.800 0.161 0.000 3.402 395 G HA2 -0.218 3.742 3.960 0.000 0.000 0.686 395 G HA3 -0.218 3.742 3.960 0.000 0.000 0.686 395 G C 0.712 175.665 174.900 0.088 0.000 0.983 395 G CA -0.020 45.137 45.100 0.095 0.000 0.821 395 G HN 0.205 nan 8.290 nan 0.000 0.500 396 E N 1.419 121.654 120.200 0.058 0.000 2.233 396 E HA -0.279 4.071 4.350 0.000 0.000 0.210 396 E C 2.009 178.623 176.600 0.023 0.000 1.046 396 E CA 2.424 58.845 56.400 0.035 0.000 0.844 396 E CB 0.010 29.722 29.700 0.020 0.000 0.741 396 E HN 0.981 nan 8.360 nan 0.000 0.465 397 E N -1.090 119.125 120.200 0.026 0.000 2.489 397 E HA 0.020 4.370 4.350 0.000 0.000 0.193 397 E C 0.925 177.538 176.600 0.023 0.000 1.057 397 E CA 0.083 56.491 56.400 0.015 0.000 0.866 397 E CB 0.014 29.722 29.700 0.013 0.000 0.916 397 E HN 0.121 nan 8.360 nan 0.000 0.500 398 N N 0.987 119.714 118.700 0.045 0.000 2.184 398 N HA 0.162 4.903 4.740 0.000 0.000 0.206 398 N C -0.311 175.212 175.510 0.023 0.000 1.151 398 N CA 0.064 53.147 53.050 0.054 0.000 0.878 398 N CB 0.863 39.418 38.487 0.112 0.000 1.014 398 N HN 0.274 nan 8.380 nan 0.000 0.512 399 I N -1.288 119.284 120.570 0.003 0.000 2.436 399 I HA 0.458 4.628 4.170 0.000 0.000 0.289 399 I C -0.381 175.710 176.117 -0.044 0.000 1.010 399 I CA -0.919 60.360 61.300 -0.035 0.000 1.098 399 I CB 1.748 39.722 38.000 -0.044 0.000 1.266 399 I HN -0.318 nan 8.210 nan 0.000 0.434 400 E N 4.856 125.032 120.200 -0.040 0.000 2.179 400 E HA 0.550 4.900 4.350 0.000 0.000 0.275 400 E C -1.077 175.480 176.600 -0.072 0.000 0.945 400 E CA -0.732 55.605 56.400 -0.104 0.000 0.792 400 E CB 2.795 32.416 29.700 -0.131 0.000 1.125 400 E HN 0.513 nan 8.360 nan 0.000 0.397 401 V N 4.705 124.512 119.914 -0.179 0.000 2.334 401 V HA 0.233 4.353 4.120 0.000 0.000 0.281 401 V C -0.989 174.957 176.094 -0.247 0.000 1.016 401 V CA -0.715 61.512 62.300 -0.122 0.000 0.832 401 V CB 0.134 31.871 31.823 -0.143 0.000 0.999 401 V HN 0.475 nan 8.190 nan 0.000 0.439 402 Y N 4.749 124.951 120.300 -0.164 0.000 2.323 402 Y HA 0.644 5.194 4.550 0.000 0.000 0.331 402 Y C 0.712 176.543 175.900 -0.116 0.000 1.092 402 Y CA -0.688 57.322 58.100 -0.149 0.000 1.150 402 Y CB 0.958 39.374 38.460 -0.073 0.000 1.200 402 Y HN 0.790 nan 8.280 nan 0.000 0.472 403 H N -1.241 117.818 119.070 -0.019 0.000 3.008 403 H HA 0.841 5.397 4.556 0.000 0.000 0.354 403 H C -1.505 173.723 175.328 -0.166 0.000 1.252 403 H CA -1.217 54.713 56.048 -0.196 0.000 1.117 403 H CB 2.250 31.904 29.762 -0.181 0.000 1.857 403 H HN 0.512 nan 8.280 nan 0.000 0.547 404 S N 0.967 116.551 115.700 -0.194 0.000 2.542 404 S HA 0.271 4.741 4.470 0.000 0.000 0.276 404 S C -1.773 172.786 174.600 -0.069 0.000 1.148 404 S CA -0.653 57.457 58.200 -0.151 0.000 0.886 404 S CB 1.050 64.203 63.200 -0.078 0.000 1.109 404 S HN 0.570 nan 8.310 nan 0.000 0.458 405 Y N 3.097 123.447 120.300 0.083 0.000 2.301 405 Y HA 0.544 5.094 4.550 0.001 0.000 0.328 405 Y C 0.280 176.311 175.900 0.217 0.000 1.242 405 Y CA -0.393 57.800 58.100 0.155 0.000 1.323 405 Y CB 0.873 39.354 38.460 0.034 0.000 1.266 405 Y HN 0.642 nan 8.280 nan 0.000 0.527 406 F N -0.311 119.735 119.950 0.160 0.000 2.588 406 F HA 0.539 5.066 4.527 0.000 0.000 0.314 406 F C -1.772 174.114 175.800 0.144 0.000 1.069 406 F CA -2.169 55.884 58.000 0.088 0.000 0.931 406 F CB 0.960 39.947 39.000 -0.021 0.000 1.260 406 F HN 0.358 nan 8.300 nan 0.000 0.465 407 W N 4.717 126.036 121.300 0.033 0.000 2.393 407 W HA 0.618 5.279 4.660 0.001 0.000 0.315 407 W C -2.881 173.572 176.519 -0.110 0.000 1.009 407 W CA -3.428 53.867 57.345 -0.082 0.000 1.313 407 W CB 1.295 30.769 29.460 0.024 0.000 1.269 407 W HN 0.350 nan 8.180 nan 0.000 0.420 408 P HA -0.127 nan 4.420 nan 0.000 0.257 408 P C 1.162 178.243 177.300 -0.365 0.000 1.189 408 P CA 0.100 62.926 63.100 -0.455 0.000 0.780 408 P CB 0.437 31.345 31.700 -1.319 0.000 0.772 409 L N 5.081 126.191 121.223 -0.189 0.000 2.054 409 L HA -0.275 4.065 4.340 0.000 0.000 0.220 409 L C 1.576 178.385 176.870 -0.101 0.000 1.081 409 L CA 2.097 56.839 54.840 -0.164 0.000 0.780 409 L CB -1.122 40.890 42.059 -0.079 0.000 0.893 409 L HN 0.287 nan 8.230 nan 0.000 0.438 410 E N -1.477 118.723 120.200 -0.001 0.000 2.455 410 E HA -0.210 4.140 4.350 0.000 0.000 0.202 410 E C 1.285 178.168 176.600 0.471 0.000 1.045 410 E CA 1.102 57.633 56.400 0.218 0.000 0.872 410 E CB -0.266 29.547 29.700 0.189 0.000 0.792 410 E HN 0.657 nan 8.360 nan 0.000 0.542 411 W N -0.572 120.666 121.300 -0.103 0.000 3.103 411 W HA 0.174 4.834 4.660 0.000 0.000 0.325 411 W C 1.794 178.126 176.519 -0.310 0.000 1.170 411 W CA 0.477 57.768 57.345 -0.091 0.000 1.712 411 W CB -0.886 28.592 29.460 0.030 0.000 1.068 411 W HN 0.082 nan 8.180 nan 0.000 0.592 412 T N -0.190 114.116 114.554 -0.414 0.000 2.595 412 T HA -0.298 4.052 4.350 0.000 0.000 0.264 412 T C 1.886 176.448 174.700 -0.229 0.000 1.058 412 T CA 1.742 63.440 62.100 -0.671 0.000 1.166 412 T CB -0.946 67.570 68.868 -0.586 0.000 0.863 412 T HN 0.165 nan 8.240 nan 0.000 0.415 413 I N 2.650 123.114 120.570 -0.177 0.000 2.208 413 I HA -0.011 4.159 4.170 0.000 0.000 0.245 413 I C -0.894 175.170 176.117 -0.089 0.000 1.097 413 I CA 1.115 62.300 61.300 -0.191 0.000 1.363 413 I CB -1.000 36.736 38.000 -0.440 0.000 1.051 413 I HN 0.156 nan 8.210 nan 0.000 0.413 414 P HA -0.141 nan 4.420 nan 0.000 0.225 414 P C 0.522 177.873 177.300 0.085 0.000 1.148 414 P CA 1.304 64.451 63.100 0.077 0.000 0.779 414 P CB -0.175 31.609 31.700 0.140 0.000 0.780 415 S N -0.158 115.616 115.700 0.122 0.000 3.436 415 S HA -0.199 4.271 4.470 0.000 0.000 0.393 415 S C -0.028 174.728 174.600 0.261 0.000 0.914 415 S CA 0.672 59.015 58.200 0.237 0.000 1.317 415 S CB -1.465 61.831 63.200 0.161 0.000 0.920 415 S HN 0.490 nan 8.310 nan 0.000 0.564 416 R N 0.822 121.532 120.500 0.350 0.000 2.594 416 R HA 0.669 5.009 4.340 0.000 0.000 0.265 416 R C -0.795 175.705 176.300 0.334 0.000 1.070 416 R CA -0.202 56.035 56.100 0.228 0.000 0.909 416 R CB 0.430 30.769 30.300 0.066 0.000 1.243 416 R HN 0.036 nan 8.270 nan 0.000 0.455 417 D N 0.592 121.115 120.400 0.206 0.000 2.718 417 D HA -0.207 4.433 4.640 0.000 0.000 0.242 417 D C -1.006 175.403 176.300 0.181 0.000 1.123 417 D CA 1.105 55.240 54.000 0.225 0.000 0.690 417 D CB -0.667 40.300 40.800 0.279 0.000 1.059 417 D HN 0.790 nan 8.370 nan 0.000 0.429 418 N N 0.691 119.231 118.700 -0.267 0.000 2.493 418 N HA 0.097 4.837 4.740 0.000 0.000 0.275 418 N C 0.547 175.696 175.510 -0.602 0.000 1.186 418 N CA -0.436 51.998 53.050 -1.026 0.000 0.978 418 N CB 0.482 37.956 38.487 -1.688 0.000 1.184 418 N HN 0.034 nan 8.380 nan 0.000 0.487 419 N N 0.605 118.936 118.700 -0.614 0.000 2.721 419 N HA -0.195 4.545 4.740 0.000 0.000 0.249 419 N C -0.233 174.855 175.510 -0.703 0.000 1.072 419 N CA 0.820 53.471 53.050 -0.665 0.000 0.710 419 N CB -0.496 37.600 38.487 -0.651 0.000 0.993 419 N HN 0.613 nan 8.380 nan 0.000 0.547 420 K N -0.321 119.858 120.400 -0.368 0.000 2.380 420 K HA 0.268 4.588 4.320 0.000 0.000 0.200 420 K C 0.196 176.737 176.600 -0.099 0.000 1.201 420 K CA 0.543 56.730 56.287 -0.167 0.000 0.916 420 K CB 0.290 32.833 32.500 0.072 0.000 1.187 420 K HN 0.288 nan 8.250 nan 0.000 0.498 421 C N 1.987 121.145 119.300 -0.237 0.000 2.637 421 C HA 0.344 4.804 4.460 0.000 0.000 0.418 421 C C -0.172 174.694 174.990 -0.206 0.000 1.319 421 C CA -0.415 58.284 59.018 -0.532 0.000 1.949 421 C CB -1.145 25.695 27.740 -1.500 0.000 2.639 421 C HN 0.409 nan 8.230 nan 0.000 0.594 422 Y N 1.411 121.727 120.300 0.026 0.000 2.524 422 Y HA 0.678 5.228 4.550 0.000 0.000 0.347 422 Y C -0.325 175.803 175.900 0.380 0.000 1.005 422 Y CA -0.624 57.652 58.100 0.292 0.000 1.025 422 Y CB 1.196 39.766 38.460 0.183 0.000 1.275 422 Y HN 0.841 nan 8.280 nan 0.000 0.460 423 A N 5.298 127.855 122.820 -0.438 0.000 2.498 423 A HA 0.890 5.210 4.320 0.000 0.000 0.298 423 A C -1.663 175.440 177.584 -0.802 0.000 1.075 423 A CA -0.787 50.873 52.037 -0.628 0.000 0.714 423 A CB 1.655 19.976 19.000 -1.132 0.000 1.299 423 A HN 0.801 nan 8.150 nan 0.000 0.407 424 K N 1.088 121.244 120.400 -0.406 0.000 2.589 424 K HA 0.651 4.971 4.320 0.000 0.000 0.265 424 K C -1.391 175.182 176.600 -0.045 0.000 0.935 424 K CA -0.647 55.505 56.287 -0.224 0.000 0.850 424 K CB 1.191 33.553 32.500 -0.230 0.000 1.372 424 K HN 1.064 nan 8.250 nan 0.000 0.420 425 I N -0.640 119.937 120.570 0.011 0.000 2.910 425 I HA 0.659 4.829 4.170 0.000 0.000 0.310 425 I C -0.935 175.239 176.117 0.096 0.000 1.043 425 I CA -1.511 59.812 61.300 0.039 0.000 1.053 425 I CB 1.855 39.865 38.000 0.016 0.000 1.242 425 I HN 0.602 nan 8.210 nan 0.000 0.452 426 I N 3.016 123.640 120.570 0.091 0.000 2.439 426 I HA 0.384 4.554 4.170 0.000 0.000 0.285 426 I C -0.907 175.218 176.117 0.014 0.000 1.021 426 I CA -0.406 60.932 61.300 0.063 0.000 1.091 426 I CB 1.723 39.764 38.000 0.068 0.000 1.242 426 I HN 0.624 nan 8.210 nan 0.000 0.439 427 C N 3.939 123.257 119.300 0.031 0.000 2.376 427 C HA 0.415 4.875 4.460 0.000 0.000 0.335 427 C C 0.414 175.349 174.990 -0.093 0.000 1.229 427 C CA -0.660 58.351 59.018 -0.012 0.000 1.867 427 C CB 1.130 28.921 27.740 0.084 0.000 2.319 427 C HN 0.722 nan 8.230 nan 0.000 0.515 428 N N 1.036 119.631 118.700 -0.175 0.000 2.527 428 N HA 0.188 4.928 4.740 0.000 0.000 0.236 428 N C 0.940 176.406 175.510 -0.073 0.000 0.999 428 N CA -0.080 52.828 53.050 -0.237 0.000 0.935 428 N CB 0.818 38.990 38.487 -0.526 0.000 1.132 428 N HN 0.661 nan 8.380 nan 0.000 0.511 429 T N 2.310 116.852 114.554 -0.020 0.000 2.699 429 T HA -0.131 4.220 4.350 0.000 0.000 0.268 429 T C 1.205 175.924 174.700 0.032 0.000 1.036 429 T CA 1.181 63.291 62.100 0.017 0.000 1.147 429 T CB -0.006 68.875 68.868 0.022 0.000 0.862 429 T HN 0.453 nan 8.240 nan 0.000 0.446 430 K N 1.368 121.801 120.400 0.055 0.000 2.574 430 K HA 0.005 4.325 4.320 0.000 0.000 0.193 430 K C 0.479 177.123 176.600 0.074 0.000 1.035 430 K CA 0.631 56.963 56.287 0.075 0.000 0.982 430 K CB -0.100 32.470 32.500 0.118 0.000 0.795 430 K HN 0.365 nan 8.250 nan 0.000 0.491 431 D N 0.037 120.468 120.400 0.053 0.000 2.997 431 D HA 0.109 4.750 4.640 0.000 0.000 0.362 431 D C -0.963 175.350 176.300 0.020 0.000 1.298 431 D CA -0.354 53.674 54.000 0.047 0.000 0.756 431 D CB -0.532 40.312 40.800 0.073 0.000 1.216 431 D HN -0.057 nan 8.370 nan 0.000 0.496 432 N N 1.655 120.367 118.700 0.019 0.000 2.741 432 N HA -0.219 4.521 4.740 0.000 0.000 0.250 432 N C -0.781 174.732 175.510 0.004 0.000 1.115 432 N CA 1.103 54.160 53.050 0.012 0.000 0.724 432 N CB -0.946 37.546 38.487 0.009 0.000 1.090 432 N HN 0.488 nan 8.380 nan 0.000 0.558 433 E N -2.462 117.740 120.200 0.004 0.000 2.320 433 E HA -0.319 4.031 4.350 0.000 0.000 0.234 433 E C 0.052 176.638 176.600 -0.023 0.000 1.183 433 E CA 0.552 56.953 56.400 0.002 0.000 0.713 433 E CB -0.731 28.984 29.700 0.026 0.000 1.226 433 E HN 0.449 nan 8.360 nan 0.000 0.382 434 R N 0.482 120.959 120.500 -0.039 0.000 2.585 434 R HA 0.091 4.431 4.340 0.000 0.000 0.275 434 R C -0.380 175.886 176.300 -0.057 0.000 1.018 434 R CA 0.185 56.259 56.100 -0.044 0.000 1.072 434 R CB 0.701 30.972 30.300 -0.048 0.000 0.953 434 R HN 0.056 nan 8.270 nan 0.000 0.419 435 V N 7.387 127.283 119.914 -0.030 0.000 2.370 435 V HA 0.031 4.151 4.120 0.000 0.000 0.257 435 V C 0.984 177.067 176.094 -0.018 0.000 1.064 435 V CA 0.286 62.578 62.300 -0.013 0.000 0.975 435 V CB 0.771 32.608 31.823 0.023 0.000 1.067 435 V HN 0.801 nan 8.190 nan 0.000 0.485 436 V N 2.156 122.043 119.914 -0.046 0.000 3.621 436 V HA 0.626 4.746 4.120 0.000 0.000 0.285 436 V C 0.745 176.848 176.094 0.016 0.000 1.346 436 V CA 0.661 62.935 62.300 -0.044 0.000 1.104 436 V CB 0.269 31.992 31.823 -0.167 0.000 0.913 436 V HN 0.735 nan 8.190 nan 0.000 0.432 437 G N -0.047 108.781 108.800 0.047 0.000 2.753 437 G HA2 0.579 4.539 3.960 0.000 0.000 0.295 437 G HA3 0.579 4.539 3.960 0.000 0.000 0.295 437 G C -1.972 172.973 174.900 0.074 0.000 1.437 437 G CA -0.496 44.661 45.100 0.095 0.000 1.094 437 G HN 0.176 nan 8.290 nan 0.000 0.540 438 F N 2.597 122.362 119.950 -0.308 0.000 2.507 438 F HA 0.728 5.256 4.527 0.000 0.000 0.328 438 F C -0.885 174.580 175.800 -0.558 0.000 1.136 438 F CA -0.731 57.059 58.000 -0.349 0.000 0.930 438 F CB 1.786 40.554 39.000 -0.387 0.000 1.166 438 F HN 0.536 nan 8.300 nan 0.000 0.436 439 H N 3.675 122.508 119.070 -0.396 0.000 2.771 439 H HA 0.742 5.298 4.556 0.000 0.000 0.361 439 H C -1.421 173.875 175.328 -0.052 0.000 1.108 439 H CA -1.056 54.988 56.048 -0.007 0.000 1.201 439 H CB 2.236 32.120 29.762 0.203 0.000 1.681 439 H HN 0.513 nan 8.280 nan 0.000 0.534 440 V N 3.792 123.916 119.914 0.351 0.000 2.711 440 V HA 0.395 4.515 4.120 0.000 0.000 0.304 440 V C -1.811 174.570 176.094 0.479 0.000 1.097 440 V CA -0.694 61.840 62.300 0.391 0.000 0.906 440 V CB 1.781 33.887 31.823 0.472 0.000 1.015 440 V HN 0.607 nan 8.190 nan 0.000 0.427 441 L N 7.307 128.787 121.223 0.428 0.000 2.294 441 L HA 1.057 5.397 4.340 0.000 0.000 0.283 441 L C 0.095 177.133 176.870 0.279 0.000 1.015 441 L CA 1.133 56.162 54.840 0.315 0.000 0.831 441 L CB 0.918 43.099 42.059 0.204 0.000 1.217 441 L HN 1.030 nan 8.230 nan 0.000 0.420 442 G N 4.481 113.429 108.800 0.248 0.000 2.320 442 G HA2 0.320 4.280 3.960 0.000 0.000 0.296 442 G HA3 0.320 4.280 3.960 0.000 0.000 0.296 442 G C -3.393 171.638 174.900 0.217 0.000 1.306 442 G CA -0.665 44.540 45.100 0.175 0.000 0.836 442 G HN 0.413 nan 8.290 nan 0.000 0.517 443 P HA 0.177 nan 4.420 nan 0.000 0.275 443 P C -0.265 177.170 177.300 0.224 0.000 1.228 443 P CA 0.128 63.379 63.100 0.251 0.000 0.786 443 P CB 0.573 32.430 31.700 0.260 0.000 0.927 444 N N 0.243 119.086 118.700 0.237 0.000 2.740 444 N HA -0.225 4.515 4.740 0.000 0.000 0.248 444 N C 1.230 176.855 175.510 0.192 0.000 1.062 444 N CA 0.939 54.118 53.050 0.215 0.000 0.704 444 N CB -1.592 36.996 38.487 0.169 0.000 0.968 444 N HN 0.595 nan 8.380 nan 0.000 0.547 445 A N 0.286 123.210 122.820 0.172 0.000 1.903 445 A HA -0.122 4.198 4.320 0.000 0.000 0.219 445 A C 2.317 179.954 177.584 0.089 0.000 1.191 445 A CA 2.506 54.624 52.037 0.135 0.000 0.638 445 A CB -1.017 18.015 19.000 0.054 0.000 0.823 445 A HN 0.561 nan 8.150 nan 0.000 0.451 446 G N -0.425 108.401 108.800 0.043 0.000 2.459 446 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 446 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 446 G C 1.327 176.272 174.900 0.075 0.000 1.183 446 G CA 1.068 46.198 45.100 0.050 0.000 0.776 446 G HN 0.534 nan 8.290 nan 0.000 0.552 447 E N 0.400 120.665 120.200 0.109 0.000 2.097 447 E HA -0.121 4.229 4.350 0.000 0.000 0.196 447 E C 2.789 179.438 176.600 0.082 0.000 1.000 447 E CA 0.984 57.434 56.400 0.082 0.000 0.804 447 E CB -0.737 29.019 29.700 0.093 0.000 0.740 447 E HN 0.346 nan 8.360 nan 0.000 0.454 448 V N 1.253 121.248 119.914 0.135 0.000 2.379 448 V HA -0.183 3.937 4.120 0.000 0.000 0.245 448 V C 2.323 178.538 176.094 0.201 0.000 1.044 448 V CA 2.029 64.454 62.300 0.209 0.000 1.036 448 V CB -0.610 31.389 31.823 0.293 0.000 0.664 448 V HN 0.284 nan 8.190 nan 0.000 0.453 449 T N -1.125 113.487 114.554 0.097 0.000 2.812 449 T HA -0.204 4.147 4.350 0.000 0.000 0.264 449 T C 1.837 176.440 174.700 -0.162 0.000 1.042 449 T CA 1.426 63.477 62.100 -0.082 0.000 1.140 449 T CB -0.203 68.633 68.868 -0.052 0.000 0.870 449 T HN 0.354 nan 8.240 nan 0.000 0.445 450 Q N 1.434 121.176 119.800 -0.096 0.000 1.991 450 Q HA -0.163 4.177 4.340 0.000 0.000 0.213 450 Q C 2.442 178.330 176.000 -0.187 0.000 1.022 450 Q CA 2.540 58.271 55.803 -0.120 0.000 0.877 450 Q CB -1.282 27.410 28.738 -0.077 0.000 0.970 450 Q HN 0.509 nan 8.270 nan 0.000 0.414 451 G N -1.171 107.494 108.800 -0.225 0.000 2.505 451 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 451 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 451 G C 1.215 175.828 174.900 -0.477 0.000 1.145 451 G CA 1.107 45.997 45.100 -0.351 0.000 0.761 451 G HN 0.408 nan 8.290 nan 0.000 0.571 452 F N 1.660 121.339 119.950 -0.451 0.000 2.171 452 F HA 0.088 4.615 4.527 0.000 0.000 0.300 452 F C 3.019 178.524 175.800 -0.492 0.000 1.090 452 F CA 0.812 58.447 58.000 -0.608 0.000 1.293 452 F CB -0.393 37.824 39.000 -1.306 0.000 1.013 452 F HN 0.241 nan 8.300 nan 0.000 0.486 453 A N -0.027 122.621 122.820 -0.287 0.000 1.978 453 A HA -0.093 4.227 4.320 0.000 0.000 0.220 453 A C 2.396 179.886 177.584 -0.157 0.000 1.170 453 A CA 1.717 53.628 52.037 -0.210 0.000 0.636 453 A CB -1.155 17.738 19.000 -0.179 0.000 0.810 453 A HN 0.314 nan 8.150 nan 0.000 0.448 454 A N -0.231 122.485 122.820 -0.173 0.000 1.897 454 A HA 0.257 4.577 4.320 0.000 0.000 0.215 454 A C 2.494 179.999 177.584 -0.131 0.000 1.181 454 A CA 1.727 53.679 52.037 -0.142 0.000 0.620 454 A CB -0.975 17.933 19.000 -0.154 0.000 0.821 454 A HN 1.021 nan 8.150 nan 0.000 0.443 455 A N 0.055 122.778 122.820 -0.162 0.000 1.908 455 A HA -0.105 4.215 4.320 0.000 0.000 0.218 455 A C 2.144 179.684 177.584 -0.073 0.000 1.181 455 A CA 1.584 53.548 52.037 -0.122 0.000 0.627 455 A CB -0.627 18.296 19.000 -0.128 0.000 0.818 455 A HN 0.470 nan 8.150 nan 0.000 0.445 456 L N -0.850 120.329 121.223 -0.073 0.000 2.046 456 L HA -0.155 4.185 4.340 0.000 0.000 0.208 456 L C 2.274 179.120 176.870 -0.040 0.000 1.077 456 L CA 1.313 56.126 54.840 -0.046 0.000 0.747 456 L CB -0.614 41.415 42.059 -0.050 0.000 0.896 456 L HN 0.318 nan 8.230 nan 0.000 0.432 457 K N -0.248 120.120 120.400 -0.053 0.000 2.519 457 K HA -0.114 4.206 4.320 0.000 0.000 0.196 457 K C 1.526 178.105 176.600 -0.036 0.000 1.041 457 K CA 0.785 57.047 56.287 -0.042 0.000 0.954 457 K CB -0.204 32.265 32.500 -0.052 0.000 0.774 457 K HN 0.436 nan 8.250 nan 0.000 0.480 458 C N -0.137 119.139 119.300 -0.040 0.000 3.104 458 C HA 0.260 4.720 4.460 0.000 0.000 0.284 458 C C 1.129 176.105 174.990 -0.024 0.000 1.326 458 C CA -0.171 58.826 59.018 -0.035 0.000 1.725 458 C CB -0.450 27.262 27.740 -0.047 0.000 2.156 458 C HN 0.616 nan 8.230 nan 0.000 0.638 459 G N 1.689 110.478 108.800 -0.018 0.000 2.225 459 G HA2 -0.237 3.723 3.960 0.000 0.000 0.264 459 G HA3 -0.237 3.723 3.960 0.000 0.000 0.264 459 G C -0.053 174.841 174.900 -0.011 0.000 1.060 459 G CA 0.204 45.299 45.100 -0.009 0.000 0.833 459 G HN 0.563 nan 8.290 nan 0.000 0.498 460 L N 1.790 123.005 121.223 -0.013 0.000 2.615 460 L HA 0.482 4.822 4.340 0.000 0.000 0.284 460 L C 1.059 177.927 176.870 -0.005 0.000 1.237 460 L CA 1.364 56.200 54.840 -0.006 0.000 0.905 460 L CB 0.343 42.408 42.059 0.011 0.000 1.149 460 L HN 0.760 nan 8.230 nan 0.000 0.499 461 T N 1.185 115.734 114.554 -0.009 0.000 2.912 461 T HA 0.381 4.732 4.350 0.000 0.000 0.288 461 T C 0.791 175.473 174.700 -0.029 0.000 1.030 461 T CA -0.620 61.470 62.100 -0.017 0.000 1.020 461 T CB 1.588 70.448 68.868 -0.013 0.000 1.056 461 T HN 0.596 nan 8.240 nan 0.000 0.480 462 K N 1.343 121.710 120.400 -0.054 0.000 2.160 462 K HA -0.076 4.244 4.320 0.000 0.000 0.206 462 K C 1.889 178.439 176.600 -0.084 0.000 1.047 462 K CA 1.708 57.928 56.287 -0.111 0.000 0.930 462 K CB -0.438 31.960 32.500 -0.170 0.000 0.720 462 K HN 0.716 nan 8.250 nan 0.000 0.450 463 K N -0.079 120.294 120.400 -0.046 0.000 2.025 463 K HA -0.121 4.199 4.320 0.000 0.000 0.207 463 K C 2.320 178.907 176.600 -0.023 0.000 1.049 463 K CA 1.719 57.988 56.287 -0.030 0.000 0.933 463 K CB -0.109 32.383 32.500 -0.015 0.000 0.714 463 K HN 0.268 nan 8.250 nan 0.000 0.438 464 Q N 0.601 120.390 119.800 -0.018 0.000 2.084 464 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 464 Q C 2.181 178.179 176.000 -0.003 0.000 0.978 464 Q CA 1.112 56.908 55.803 -0.011 0.000 0.844 464 Q CB -0.208 28.524 28.738 -0.011 0.000 0.898 464 Q HN 0.162 nan 8.270 nan 0.000 0.426 465 L N 1.629 122.853 121.223 0.002 0.000 1.989 465 L HA -0.215 4.125 4.340 0.000 0.000 0.211 465 L C 1.588 178.469 176.870 0.019 0.000 1.071 465 L CA 1.970 56.829 54.840 0.033 0.000 0.749 465 L CB -0.544 41.533 42.059 0.030 0.000 0.890 465 L HN 0.141 nan 8.230 nan 0.000 0.431 466 D N -0.896 119.493 120.400 -0.020 0.000 2.182 466 D HA -0.160 4.480 4.640 0.000 0.000 0.201 466 D C 2.272 178.570 176.300 -0.004 0.000 0.986 466 D CA 1.548 55.536 54.000 -0.020 0.000 0.847 466 D CB -0.126 40.651 40.800 -0.038 0.000 0.942 466 D HN 0.586 nan 8.370 nan 0.000 0.467 467 S N -0.377 115.320 115.700 -0.004 0.000 2.515 467 S HA -0.039 4.431 4.470 0.000 0.000 0.231 467 S C 0.977 175.578 174.600 0.001 0.000 0.987 467 S CA 0.148 58.347 58.200 -0.003 0.000 0.936 467 S CB -0.242 62.954 63.200 -0.006 0.000 0.766 467 S HN -0.054 nan 8.310 nan 0.000 0.528 468 T N 4.486 119.045 114.554 0.009 0.000 2.832 468 T HA 0.396 4.747 4.350 0.000 0.000 0.296 468 T C 0.052 174.764 174.700 0.020 0.000 0.968 468 T CA -0.468 61.639 62.100 0.011 0.000 1.107 468 T CB 0.477 69.358 68.868 0.022 0.000 0.916 468 T HN 0.163 nan 8.240 nan 0.000 0.517 469 I N 3.143 123.720 120.570 0.012 0.000 2.441 469 I HA 0.301 4.471 4.170 0.000 0.000 0.287 469 I C 1.280 177.415 176.117 0.030 0.000 1.049 469 I CA -0.392 60.918 61.300 0.016 0.000 1.381 469 I CB 0.416 38.422 38.000 0.010 0.000 1.409 469 I HN 0.672 nan 8.210 nan 0.000 0.523 470 G N 6.376 115.200 108.800 0.039 0.000 2.537 470 G HA2 0.557 4.517 3.960 0.000 0.000 0.273 470 G HA3 0.557 4.517 3.960 0.000 0.000 0.273 470 G C -0.188 174.751 174.900 0.065 0.000 1.189 470 G CA -0.630 44.507 45.100 0.061 0.000 0.881 470 G HN 0.537 nan 8.290 nan 0.000 0.535 471 I N 0.346 120.965 120.570 0.082 0.000 2.353 471 I HA 0.230 4.400 4.170 0.000 0.000 0.293 471 I C -0.298 175.909 176.117 0.150 0.000 0.992 471 I CA -0.692 60.661 61.300 0.089 0.000 1.268 471 I CB 1.507 39.544 38.000 0.062 0.000 1.387 471 I HN 0.430 nan 8.210 nan 0.000 0.478 472 H N 7.099 126.181 119.070 0.019 0.000 2.495 472 H HA 0.570 5.126 4.556 0.001 0.000 0.348 472 H C -2.504 172.835 175.328 0.019 0.000 1.113 472 H CA -2.114 53.946 56.048 0.020 0.000 1.195 472 H CB 1.684 31.457 29.762 0.019 0.000 1.521 472 H HN 0.304 nan 8.280 nan 0.000 0.509 473 P HA 0.343 nan 4.420 nan 0.000 0.284 473 P C -1.348 175.916 177.300 -0.059 0.000 1.459 473 P CA -0.483 62.367 63.100 -0.416 0.000 0.982 473 P CB 1.098 32.382 31.700 -0.693 0.000 1.184 474 V N 1.999 121.956 119.914 0.070 0.000 2.962 474 V HA 0.126 4.246 4.120 0.000 0.000 0.313 474 V C 1.199 177.336 176.094 0.072 0.000 1.099 474 V CA -0.528 61.807 62.300 0.058 0.000 0.971 474 V CB 1.899 33.760 31.823 0.063 0.000 1.028 474 V HN 0.584 nan 8.190 nan 0.000 0.430 475 C N 1.920 121.258 119.300 0.063 0.000 2.413 475 C HA -0.134 4.326 4.460 0.000 0.000 0.276 475 C C 2.858 177.789 174.990 -0.099 0.000 1.236 475 C CA 1.548 60.584 59.018 0.029 0.000 1.735 475 C CB -1.105 26.718 27.740 0.139 0.000 2.031 475 C HN 1.053 nan 8.230 nan 0.000 0.474 476 A N 1.343 124.205 122.820 0.070 0.000 1.986 476 A HA -0.255 4.065 4.320 0.000 0.000 0.220 476 A C 2.076 179.787 177.584 0.211 0.000 1.171 476 A CA 2.002 54.183 52.037 0.240 0.000 0.640 476 A CB -0.822 18.397 19.000 0.365 0.000 0.811 476 A HN 0.858 nan 8.150 nan 0.000 0.451 477 E N -0.009 120.255 120.200 0.108 0.000 2.333 477 E HA -0.152 4.198 4.350 0.000 0.000 0.200 477 E C 1.583 178.175 176.600 -0.014 0.000 1.010 477 E CA 1.177 57.630 56.400 0.088 0.000 0.841 477 E CB -0.633 29.115 29.700 0.081 0.000 0.757 477 E HN 0.333 nan 8.360 nan 0.000 0.508 478 V N 0.580 120.377 119.914 -0.195 0.000 2.287 478 V HA -0.263 3.857 4.120 0.000 0.000 0.248 478 V C 1.672 177.545 176.094 -0.368 0.000 1.053 478 V CA 1.874 63.940 62.300 -0.391 0.000 1.027 478 V CB -0.580 30.741 31.823 -0.838 0.000 0.646 478 V HN 0.352 nan 8.190 nan 0.000 0.447 479 F N 1.176 121.006 119.950 -0.199 0.000 2.583 479 F HA -0.056 4.471 4.527 0.000 0.000 0.297 479 F C 2.334 178.100 175.800 -0.057 0.000 1.131 479 F CA 1.402 59.289 58.000 -0.189 0.000 1.467 479 F CB -1.010 37.803 39.000 -0.313 0.000 1.097 479 F HN 0.425 nan 8.300 nan 0.000 0.586 480 T N -4.397 110.231 114.554 0.124 0.000 3.086 480 T HA 0.052 4.403 4.350 0.000 0.000 0.250 480 T C 0.995 175.707 174.700 0.021 0.000 1.074 480 T CA 0.818 62.976 62.100 0.097 0.000 0.988 480 T CB -0.428 68.500 68.868 0.099 0.000 0.988 480 T HN 0.200 nan 8.240 nan 0.000 0.530 481 T N -0.290 114.255 114.554 -0.015 0.000 3.604 481 T HA 0.409 4.759 4.350 0.000 0.000 0.305 481 T C 0.020 174.704 174.700 -0.028 0.000 0.978 481 T CA -0.609 61.477 62.100 -0.024 0.000 0.999 481 T CB -0.754 68.103 68.868 -0.018 0.000 1.204 481 T HN 0.282 nan 8.240 nan 0.000 0.476 482 L N 3.206 124.398 121.223 -0.052 0.000 2.638 482 L HA 0.192 4.532 4.340 0.000 0.000 0.273 482 L C 1.523 178.451 176.870 0.097 0.000 1.147 482 L CA -0.089 54.745 54.840 -0.010 0.000 0.941 482 L CB 0.370 42.400 42.059 -0.048 0.000 1.251 482 L HN 0.540 nan 8.230 nan 0.000 0.479 483 S N 1.784 117.575 115.700 0.152 0.000 2.559 483 S HA 0.081 4.551 4.470 0.000 0.000 0.212 483 S C 0.784 175.528 174.600 0.240 0.000 0.994 483 S CA -0.337 57.988 58.200 0.208 0.000 0.903 483 S CB -0.047 63.214 63.200 0.102 0.000 0.861 483 S HN 0.239 nan 8.310 nan 0.000 0.601 484 V N 3.765 123.759 119.914 0.134 0.000 2.928 484 V HA 0.265 4.385 4.120 0.000 0.000 0.307 484 V C 0.748 176.816 176.094 -0.043 0.000 1.105 484 V CA 0.739 63.078 62.300 0.064 0.000 1.223 484 V CB 0.419 32.301 31.823 0.100 0.000 0.930 484 V HN 0.849 nan 8.190 nan 0.000 0.499 485 T N 1.609 116.037 114.554 -0.210 0.000 2.930 485 T HA 0.475 4.825 4.350 0.000 0.000 0.290 485 T C 0.621 175.106 174.700 -0.358 0.000 1.052 485 T CA -0.978 60.854 62.100 -0.446 0.000 1.017 485 T CB 1.972 70.475 68.868 -0.609 0.000 1.137 485 T HN 0.482 nan 8.240 nan 0.000 0.511 486 K N 0.042 120.157 120.400 -0.475 0.000 2.025 486 K HA -0.070 4.251 4.320 0.000 0.000 0.207 486 K C 2.461 178.955 176.600 -0.176 0.000 1.049 486 K CA 1.007 57.100 56.287 -0.323 0.000 0.933 486 K CB -0.173 32.151 32.500 -0.293 0.000 0.714 486 K HN 0.580 nan 8.250 nan 0.000 0.438 487 R N 1.162 121.549 120.500 -0.189 0.000 2.094 487 R HA -0.193 4.147 4.340 0.000 0.000 0.239 487 R C 2.354 178.590 176.300 -0.107 0.000 1.137 487 R CA 2.089 58.111 56.100 -0.129 0.000 0.943 487 R CB -0.606 29.613 30.300 -0.135 0.000 0.850 487 R HN 0.122 nan 8.270 nan 0.000 0.433 488 S N -0.963 114.656 115.700 -0.135 0.000 2.434 488 S HA -0.217 4.253 4.470 0.000 0.000 0.243 488 S C 1.581 176.152 174.600 -0.048 0.000 1.045 488 S CA 2.202 60.347 58.200 -0.091 0.000 1.019 488 S CB -0.796 62.342 63.200 -0.103 0.000 0.811 488 S HN 0.810 nan 8.310 nan 0.000 0.485 489 G N 0.604 109.379 108.800 -0.041 0.000 2.480 489 G HA2 -0.320 3.640 3.960 0.000 0.000 0.246 489 G HA3 -0.320 3.640 3.960 0.000 0.000 0.246 489 G C 0.576 175.484 174.900 0.013 0.000 1.073 489 G CA 0.647 45.739 45.100 -0.012 0.000 0.643 489 G HN 1.703 nan 8.290 nan 0.000 0.525 490 A N 0.290 123.118 122.820 0.013 0.000 2.613 490 A HA 0.456 4.776 4.320 0.000 0.000 0.230 490 A C 1.031 178.642 177.584 0.046 0.000 1.051 490 A CA 1.572 53.624 52.037 0.025 0.000 0.754 490 A CB 0.116 19.130 19.000 0.023 0.000 0.979 490 A HN 1.883 nan 8.150 nan 0.000 0.510 491 S N 0.135 115.852 115.700 0.028 0.000 2.592 491 S HA 0.456 4.927 4.470 0.000 0.000 0.271 491 S C 0.788 175.391 174.600 0.004 0.000 1.326 491 S CA 0.086 58.296 58.200 0.017 0.000 1.024 491 S CB 0.094 63.303 63.200 0.016 0.000 0.921 491 S HN 1.085 nan 8.310 nan 0.000 0.527 492 I N 0.525 121.071 120.570 -0.041 0.000 4.147 492 I HA 0.383 4.553 4.170 0.000 0.000 0.329 492 I C -1.181 174.989 176.117 0.089 0.000 1.424 492 I CA -0.422 60.836 61.300 -0.069 0.000 1.127 492 I CB 0.288 38.074 38.000 -0.357 0.000 1.128 492 I HN 0.258 nan 8.210 nan 0.000 0.417 493 L N 2.669 123.970 121.223 0.129 0.000 2.397 493 L HA 0.487 4.827 4.340 0.000 0.000 0.263 493 L C 0.391 177.294 176.870 0.055 0.000 1.136 493 L CA 0.309 55.248 54.840 0.167 0.000 1.019 493 L CB 0.181 42.308 42.059 0.114 0.000 1.352 493 L HN 0.319 nan 8.230 nan 0.000 0.420 494 Q N 0.748 120.579 119.800 0.052 0.000 3.036 494 Q HA 0.874 5.214 4.340 0.000 0.000 0.195 494 Q C -0.093 175.903 176.000 -0.007 0.000 1.139 494 Q CA -0.857 54.959 55.803 0.022 0.000 0.544 494 Q CB 0.724 29.485 28.738 0.038 0.000 4.824 494 Q HN 0.570 nan 8.270 nan 0.000 0.325 495 A N -0.377 122.451 122.820 0.013 0.000 2.309 495 A HA 0.587 4.907 4.320 0.000 0.000 0.317 495 A C 0.758 178.382 177.584 0.067 0.000 1.134 495 A CA -0.072 51.972 52.037 0.012 0.000 0.866 495 A CB 0.452 19.468 19.000 0.027 0.000 1.329 495 A HN 0.732 nan 8.150 nan 0.000 0.477 496 G N -1.553 107.315 108.800 0.114 0.000 2.780 496 G HA2 0.017 3.977 3.960 0.000 0.000 0.205 496 G HA3 0.017 3.977 3.960 0.000 0.000 0.205 496 G C 0.811 175.875 174.900 0.273 0.000 1.158 496 G CA 1.748 47.029 45.100 0.303 0.000 0.812 496 G HN 1.690 nan 8.290 nan 0.000 0.521 497 C N -2.464 116.937 119.300 0.170 0.000 3.227 497 C HA 0.516 4.976 4.460 0.000 0.000 0.291 497 C C 0.547 175.594 174.990 0.095 0.000 2.322 497 C CA 0.439 59.538 59.018 0.134 0.000 1.499 497 C CB 0.390 28.194 27.740 0.107 0.000 1.621 497 C HN 0.567 nan 8.230 nan 0.000 0.665 498 C N 1.361 120.705 119.300 0.072 0.000 3.171 498 C HA 1.010 5.470 4.460 0.000 0.000 0.308 498 C C 0.166 175.181 174.990 0.042 0.000 1.334 498 C CA 0.312 59.360 59.018 0.050 0.000 1.473 498 C CB 0.774 28.538 27.740 0.040 0.000 1.866 498 C HN 1.789 nan 8.230 nan 0.000 0.465 499 G N 0.000 108.819 108.800 0.032 0.000 5.446 499 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 499 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 499 G CA 0.000 45.117 45.100 0.027 0.000 0.502 499 G HN 0.000 nan 8.290 nan 0.000 0.925