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 2zzb_1_A 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 0.000 174.494 174.600 -0.176 0.000 1.055 10 S CA 0.000 58.081 58.200 -0.199 0.000 1.107 10 S CB 0.000 63.013 63.200 -0.312 0.000 0.593 11 Y N 3.404 123.675 120.300 -0.048 0.000 2.298 11 Y HA 0.372 4.920 4.550 -0.003 0.000 0.329 11 Y C 1.741 177.633 175.900 -0.014 0.000 1.293 11 Y CA 0.035 58.129 58.100 -0.009 0.000 1.388 11 Y CB 0.237 38.702 38.460 0.010 0.000 1.309 11 Y HN 0.363 nan 8.280 nan 0.000 0.544 12 D N 0.112 120.648 120.400 0.226 0.000 2.103 12 D HA -0.211 4.428 4.640 -0.003 0.000 0.190 12 D C -0.387 175.779 176.300 -0.224 0.000 0.997 12 D CA 2.065 56.098 54.000 0.055 0.000 0.833 12 D CB -0.070 40.905 40.800 0.292 0.000 0.961 12 D HN 0.412 nan 8.370 nan 0.000 0.447 13 Y N -0.391 119.986 120.300 0.128 0.000 2.598 13 Y HA 0.178 4.726 4.550 -0.003 0.000 0.340 13 Y C 1.070 176.961 175.900 -0.015 0.000 1.038 13 Y CA -0.895 57.232 58.100 0.045 0.000 1.100 13 Y CB 1.443 39.909 38.460 0.010 0.000 1.281 13 Y HN -0.283 nan 8.280 nan 0.000 0.488 14 D N 0.355 120.835 120.400 0.133 0.000 2.213 14 D HA 0.022 4.660 4.640 -0.003 0.000 0.205 14 D C -0.669 175.619 176.300 -0.019 0.000 0.961 14 D CA 1.255 55.265 54.000 0.017 0.000 0.853 14 D CB 0.555 41.347 40.800 -0.013 0.000 0.967 14 D HN 0.290 nan 8.370 nan 0.000 0.496 15 L N 0.727 121.968 121.223 0.030 0.000 2.493 15 L HA 0.419 4.757 4.340 -0.003 0.000 0.265 15 L C -1.512 175.309 176.870 -0.081 0.000 0.954 15 L CA -0.374 54.448 54.840 -0.030 0.000 0.844 15 L CB 2.574 44.706 42.059 0.122 0.000 1.302 15 L HN -0.253 nan 8.230 nan 0.000 0.405 16 I N 5.230 125.686 120.570 -0.189 0.000 2.465 16 I HA 0.469 4.637 4.170 -0.003 0.000 0.291 16 I C -0.883 175.277 176.117 0.071 0.000 1.014 16 I CA -0.614 60.648 61.300 -0.064 0.000 1.093 16 I CB 1.984 40.039 38.000 0.092 0.000 1.267 16 I HN 0.517 nan 8.210 nan 0.000 0.431 17 I N 7.372 127.953 120.570 0.020 0.000 2.355 17 I HA 0.314 4.482 4.170 -0.003 0.000 0.288 17 I C -0.670 175.446 176.117 -0.002 0.000 0.999 17 I CA -0.611 60.709 61.300 0.033 0.000 1.163 17 I CB 1.487 39.492 38.000 0.008 0.000 1.316 17 I HN 0.319 nan 8.210 nan 0.000 0.454 18 I N 5.893 126.456 120.570 -0.012 0.000 2.304 18 I HA 0.697 4.865 4.170 -0.003 0.000 0.291 18 I C 0.617 176.693 176.117 -0.069 0.000 1.018 18 I CA -0.311 60.935 61.300 -0.089 0.000 1.260 18 I CB 0.868 38.756 38.000 -0.188 0.000 1.390 18 I HN 0.728 nan 8.210 nan 0.000 0.475 19 G N 3.498 112.263 108.800 -0.059 0.000 3.445 19 G HA2 0.131 4.089 3.960 -0.003 0.000 0.686 19 G HA3 0.131 4.089 3.960 -0.003 0.000 0.686 19 G C 0.060 174.952 174.900 -0.014 0.000 1.113 19 G CA -0.615 44.463 45.100 -0.037 0.000 0.974 19 G HN 1.125 nan 8.290 nan 0.000 0.492 20 G N 1.057 109.858 108.800 0.002 0.000 3.709 20 G HA2 0.643 4.601 3.960 -0.003 0.000 0.272 20 G HA3 0.643 4.601 3.960 -0.003 0.000 0.272 20 G C 0.921 175.764 174.900 -0.095 0.000 1.259 20 G CA 0.918 45.998 45.100 -0.035 0.000 1.512 20 G HN 1.239 nan 8.290 nan 0.000 0.625 21 G N -0.039 108.719 108.800 -0.069 0.000 2.543 21 G HA2 0.382 4.340 3.960 -0.003 0.000 0.267 21 G HA3 0.382 4.340 3.960 -0.003 0.000 0.267 21 G C 1.179 176.017 174.900 -0.103 0.000 1.406 21 G CA 0.256 45.305 45.100 -0.086 0.000 1.048 21 G HN 0.213 nan 8.290 nan 0.000 0.548 22 S N -0.265 115.388 115.700 -0.078 0.000 2.398 22 S HA -0.149 4.319 4.470 -0.003 0.000 0.220 22 S C 2.507 177.100 174.600 -0.012 0.000 1.038 22 S CA 1.900 60.073 58.200 -0.045 0.000 1.080 22 S CB -0.928 62.262 63.200 -0.018 0.000 1.039 22 S HN 0.821 nan 8.310 nan 0.000 0.419 23 G N 0.541 109.341 108.800 -0.001 0.000 2.509 23 G HA2 0.072 4.031 3.960 -0.003 0.000 0.218 23 G HA3 0.072 4.031 3.960 -0.003 0.000 0.218 23 G C 1.195 176.094 174.900 -0.002 0.000 1.124 23 G CA 0.980 46.084 45.100 0.006 0.000 0.776 23 G HN 0.566 nan 8.290 nan 0.000 0.547 24 G N 1.431 110.223 108.800 -0.012 0.000 2.679 24 G HA2 -0.148 3.810 3.960 -0.003 0.000 0.214 24 G HA3 -0.148 3.810 3.960 -0.003 0.000 0.214 24 G C 1.662 176.555 174.900 -0.011 0.000 1.315 24 G CA 0.736 45.828 45.100 -0.014 0.000 0.836 24 G HN 0.360 nan 8.290 nan 0.000 0.580 25 L N 1.313 122.523 121.223 -0.022 0.000 2.283 25 L HA -0.181 4.157 4.340 -0.003 0.000 0.217 25 L C 3.278 180.176 176.870 0.047 0.000 1.104 25 L CA 1.046 55.896 54.840 0.017 0.000 0.772 25 L CB -0.530 41.554 42.059 0.042 0.000 0.899 25 L HN 0.345 nan 8.230 nan 0.000 0.439 26 A N 0.198 123.038 122.820 0.034 0.000 1.832 26 A HA -0.117 4.201 4.320 -0.003 0.000 0.214 26 A C 2.604 180.186 177.584 -0.004 0.000 1.200 26 A CA 1.691 53.742 52.037 0.023 0.000 0.610 26 A CB -0.962 18.045 19.000 0.012 0.000 0.842 26 A HN 0.354 nan 8.150 nan 0.000 0.444 27 A N -0.145 122.661 122.820 -0.023 0.000 1.883 27 A HA 0.086 4.404 4.320 -0.003 0.000 0.217 27 A C 2.525 180.087 177.584 -0.036 0.000 1.186 27 A CA 2.600 54.602 52.037 -0.057 0.000 0.624 27 A CB -1.306 17.655 19.000 -0.065 0.000 0.822 27 A HN 1.244 nan 8.150 nan 0.000 0.444 28 A N -0.006 122.809 122.820 -0.009 0.000 1.859 28 A HA -0.316 4.002 4.320 -0.003 0.000 0.218 28 A C 2.103 179.703 177.584 0.026 0.000 1.242 28 A CA 2.383 54.427 52.037 0.011 0.000 0.661 28 A CB -0.816 18.191 19.000 0.013 0.000 0.842 28 A HN 0.555 nan 8.150 nan 0.000 0.455 29 K N -1.119 119.296 120.400 0.025 0.000 2.074 29 K HA -0.222 4.096 4.320 -0.003 0.000 0.209 29 K C 2.174 178.810 176.600 0.060 0.000 1.048 29 K CA 1.782 58.088 56.287 0.032 0.000 0.926 29 K CB -0.148 32.360 32.500 0.014 0.000 0.713 29 K HN 0.606 nan 8.250 nan 0.000 0.444 30 E N 0.660 120.887 120.200 0.045 0.000 2.106 30 E HA -0.140 4.208 4.350 -0.003 0.000 0.192 30 E C 1.731 178.402 176.600 0.117 0.000 0.984 30 E CA 1.333 57.784 56.400 0.086 0.000 0.806 30 E CB -0.055 29.643 29.700 -0.003 0.000 0.750 30 E HN 0.314 nan 8.360 nan 0.000 0.458 31 A N 0.780 123.606 122.820 0.010 0.000 1.873 31 A HA 0.024 4.342 4.320 -0.003 0.000 0.215 31 A C 2.458 180.181 177.584 0.233 0.000 1.186 31 A CA 1.739 53.793 52.037 0.029 0.000 0.616 31 A CB -1.067 17.928 19.000 -0.008 0.000 0.823 31 A HN 0.378 nan 8.150 nan 0.000 0.442 32 A N -0.600 122.319 122.820 0.165 0.000 1.948 32 A HA -0.285 4.034 4.320 -0.003 0.000 0.220 32 A C 2.117 179.798 177.584 0.163 0.000 1.177 32 A CA 2.265 54.392 52.037 0.151 0.000 0.636 32 A CB -0.612 18.442 19.000 0.090 0.000 0.815 32 A HN 0.611 nan 8.150 nan 0.000 0.449 33 Q N -1.299 118.614 119.800 0.188 0.000 2.248 33 Q HA -0.180 4.158 4.340 -0.003 0.000 0.208 33 Q C 0.219 176.208 176.000 -0.018 0.000 0.984 33 Q CA 1.639 57.491 55.803 0.081 0.000 0.875 33 Q CB -0.387 28.401 28.738 0.084 0.000 0.910 33 Q HN 0.735 nan 8.270 nan 0.000 0.433 34 Y N -0.485 119.857 120.300 0.070 0.000 2.811 34 Y HA 0.417 4.966 4.550 -0.003 0.000 0.330 34 Y C 0.969 176.922 175.900 0.089 0.000 1.081 34 Y CA -0.553 57.600 58.100 0.089 0.000 1.408 34 Y CB 0.218 38.763 38.460 0.142 0.000 1.235 34 Y HN 0.144 nan 8.280 nan 0.000 0.529 35 G N 1.093 109.990 108.800 0.162 0.000 2.395 35 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.300 35 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.300 35 G C 0.186 175.146 174.900 0.100 0.000 0.998 35 G CA 0.101 45.263 45.100 0.104 0.000 1.046 35 G HN 0.159 nan 8.290 nan 0.000 0.513 36 K N -0.649 119.835 120.400 0.140 0.000 2.238 36 K HA 0.504 4.822 4.320 -0.003 0.000 0.239 36 K C 0.120 176.786 176.600 0.111 0.000 0.987 36 K CA -1.087 55.258 56.287 0.098 0.000 0.857 36 K CB 1.197 33.781 32.500 0.141 0.000 1.154 36 K HN -0.004 nan 8.250 nan 0.000 0.439 37 K N 2.190 122.650 120.400 0.100 0.000 2.262 37 K HA 0.275 4.593 4.320 -0.003 0.000 0.282 37 K C -0.774 175.966 176.600 0.235 0.000 1.066 37 K CA -0.358 56.023 56.287 0.157 0.000 0.901 37 K CB 0.306 32.870 32.500 0.106 0.000 1.089 37 K HN 0.416 nan 8.250 nan 0.000 0.476 38 V N 1.792 121.838 119.914 0.221 0.000 2.789 38 V HA 0.595 4.713 4.120 -0.003 0.000 0.311 38 V C -0.284 175.791 176.094 -0.031 0.000 1.073 38 V CA -1.059 61.310 62.300 0.116 0.000 0.921 38 V CB 2.275 34.151 31.823 0.087 0.000 1.009 38 V HN 0.680 nan 8.190 nan 0.000 0.426 39 M N 3.632 123.086 119.600 -0.244 0.000 2.263 39 M HA 0.664 5.142 4.480 -0.003 0.000 0.295 39 M C -2.052 174.104 176.300 -0.240 0.000 1.028 39 M CA -0.532 54.503 55.300 -0.441 0.000 0.921 39 M CB 2.134 34.041 32.600 -1.155 0.000 1.601 39 M HN 0.619 nan 8.290 nan 0.000 0.440 40 V N 6.513 126.357 119.914 -0.117 0.000 2.384 40 V HA 0.469 4.587 4.120 -0.003 0.000 0.287 40 V C -0.410 175.695 176.094 0.019 0.000 1.020 40 V CA -0.666 61.622 62.300 -0.019 0.000 0.850 40 V CB 1.597 33.450 31.823 0.051 0.000 0.987 40 V HN 0.766 nan 8.190 nan 0.000 0.436 41 L N 2.737 123.940 121.223 -0.034 0.000 2.313 41 L HA 0.878 5.216 4.340 -0.003 0.000 0.283 41 L C -0.802 176.090 176.870 0.037 0.000 1.013 41 L CA -0.514 54.304 54.840 -0.037 0.000 0.816 41 L CB 1.589 43.579 42.059 -0.114 0.000 1.236 41 L HN 0.578 nan 8.230 nan 0.000 0.419 42 D N 2.397 122.878 120.400 0.137 0.000 2.896 42 D HA 0.621 5.259 4.640 -0.003 0.000 0.241 42 D C -1.763 174.674 176.300 0.228 0.000 1.188 42 D CA -0.195 53.907 54.000 0.169 0.000 0.879 42 D CB 2.044 42.987 40.800 0.238 0.000 1.553 42 D HN 0.519 nan 8.370 nan 0.000 0.515 43 F N 3.769 123.700 119.950 -0.033 0.000 2.574 43 F HA 0.537 5.063 4.527 -0.003 0.000 0.313 43 F C -1.634 174.138 175.800 -0.048 0.000 1.130 43 F CA -0.749 57.239 58.000 -0.021 0.000 0.936 43 F CB 1.738 40.752 39.000 0.023 0.000 1.219 43 F HN 0.183 nan 8.300 nan 0.000 0.445 44 V N 4.327 123.770 119.914 -0.786 0.000 2.328 44 V HA 0.248 4.366 4.120 -0.003 0.000 0.278 44 V C 0.148 175.741 176.094 -0.834 0.000 1.021 44 V CA -0.639 61.245 62.300 -0.693 0.000 0.838 44 V CB 1.293 32.600 31.823 -0.859 0.000 0.999 44 V HN 0.802 nan 8.190 nan 0.000 0.447 45 T N 6.261 120.537 114.554 -0.463 0.000 2.834 45 T HA 0.307 4.655 4.350 -0.003 0.000 0.298 45 T C -1.899 172.631 174.700 -0.283 0.000 0.966 45 T CA -0.915 61.022 62.100 -0.273 0.000 1.141 45 T CB 0.806 69.678 68.868 0.007 0.000 0.905 45 T HN 0.424 nan 8.240 nan 0.000 0.535 46 P HA 0.141 nan 4.420 nan 0.000 0.270 46 P C -0.160 177.095 177.300 -0.075 0.000 1.227 46 P CA -0.198 62.789 63.100 -0.189 0.000 0.788 46 P CB 0.297 31.925 31.700 -0.119 0.000 0.926 47 T N -0.844 113.701 114.554 -0.016 0.000 2.922 47 T HA 0.235 4.583 4.350 -0.003 0.000 0.285 47 T C -1.884 172.856 174.700 0.067 0.000 1.005 47 T CA -1.796 60.352 62.100 0.080 0.000 1.061 47 T CB 0.419 69.386 68.868 0.164 0.000 1.007 47 T HN 0.174 nan 8.240 nan 0.000 0.502 48 P HA -0.139 nan 4.420 nan 0.000 0.220 48 P C 1.320 178.629 177.300 0.015 0.000 1.155 48 P CA 1.262 64.375 63.100 0.023 0.000 0.880 48 P CB -0.078 31.619 31.700 -0.005 0.000 0.790 49 L N -3.309 117.946 121.223 0.053 0.000 2.610 49 L HA 0.161 4.499 4.340 -0.003 0.000 0.232 49 L C 1.212 178.114 176.870 0.053 0.000 1.149 49 L CA 0.696 55.565 54.840 0.049 0.000 0.872 49 L CB -0.981 41.127 42.059 0.082 0.000 0.992 49 L HN 0.158 nan 8.230 nan 0.000 0.447 50 G N 0.673 109.501 108.800 0.047 0.000 2.203 50 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.231 50 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.231 50 G C 0.090 175.016 174.900 0.042 0.000 1.058 50 G CA -0.006 45.113 45.100 0.031 0.000 0.781 50 G HN 0.222 nan 8.290 nan 0.000 0.496 51 T N 0.409 115.007 114.554 0.073 0.000 2.845 51 T HA 0.682 5.030 4.350 -0.003 0.000 0.288 51 T C 0.708 175.412 174.700 0.007 0.000 0.980 51 T CA -0.048 62.127 62.100 0.125 0.000 1.071 51 T CB 1.383 70.404 68.868 0.256 0.000 0.941 51 T HN 0.525 nan 8.240 nan 0.000 0.487 52 R N 0.933 121.438 120.500 0.009 0.000 2.912 52 R HA 0.784 5.122 4.340 -0.003 0.000 0.262 52 R C -1.410 174.913 176.300 0.039 0.000 1.057 52 R CA -1.006 54.951 56.100 -0.238 0.000 0.981 52 R CB 1.927 32.117 30.300 -0.184 0.000 1.201 52 R HN 0.793 nan 8.270 nan 0.000 0.484 53 W N -1.432 119.861 121.300 -0.011 0.000 2.989 53 W HA 0.639 5.297 4.660 -0.003 0.000 0.344 53 W C -0.698 175.821 176.519 -0.000 0.000 1.233 53 W CA -1.215 56.134 57.345 0.006 0.000 1.187 53 W CB -0.127 29.342 29.460 0.015 0.000 1.443 53 W HN 0.684 nan 8.180 nan 0.000 0.573 54 G N 0.688 109.663 108.800 0.292 0.000 2.516 54 G HA2 0.409 4.367 3.960 -0.003 0.000 0.276 54 G HA3 0.409 4.367 3.960 -0.003 0.000 0.276 54 G C -0.858 174.143 174.900 0.168 0.000 1.390 54 G CA -0.869 44.342 45.100 0.185 0.000 1.050 54 G HN 0.915 nan 8.290 nan 0.000 0.519 55 L N 0.022 121.299 121.223 0.089 0.000 2.483 55 L HA 0.462 4.800 4.340 -0.003 0.000 0.276 55 L C 1.270 178.067 176.870 -0.122 0.000 1.213 55 L CA 2.142 56.961 54.840 -0.037 0.000 0.843 55 L CB 0.912 42.840 42.059 -0.219 0.000 1.107 55 L HN 1.102 nan 8.230 nan 0.000 0.487 56 G N 1.480 110.130 108.800 -0.250 0.000 4.220 56 G HA2 0.408 4.366 3.960 -0.003 0.000 0.197 56 G HA3 0.408 4.366 3.960 -0.003 0.000 0.197 56 G C 0.442 175.144 174.900 -0.330 0.000 1.518 56 G CA 0.147 44.967 45.100 -0.467 0.000 0.955 56 G HN 1.865 nan 8.290 nan 0.000 0.353 57 G N -1.549 107.193 108.800 -0.097 0.000 2.353 57 G HA2 0.381 4.339 3.960 -0.003 0.000 0.615 57 G HA3 0.381 4.339 3.960 -0.003 0.000 0.615 57 G C 0.546 175.439 174.900 -0.013 0.000 1.280 57 G CA 0.559 45.638 45.100 -0.035 0.000 1.000 57 G HN 1.034 nan 8.290 nan 0.000 0.516 58 T N -0.309 114.247 114.554 0.002 0.000 2.643 58 T HA -0.204 4.144 4.350 -0.003 0.000 0.264 58 T C 2.498 177.122 174.700 -0.127 0.000 1.045 58 T CA 2.575 64.650 62.100 -0.042 0.000 1.155 58 T CB -0.653 68.224 68.868 0.016 0.000 0.863 58 T HN 1.044 nan 8.240 nan 0.000 0.420 59 c N 1.386 119.932 118.600 -0.090 0.000 2.375 59 c HA -0.125 4.443 4.570 -0.003 0.000 0.274 59 c C 2.792 176.781 174.090 -0.168 0.000 1.190 59 c CA 1.124 57.387 56.329 -0.110 0.000 1.775 59 c CB -1.242 41.225 42.510 -0.071 0.000 2.067 59 c HN 0.431 nan 8.230 nan 0.000 0.463 60 V N 1.004 120.821 119.914 -0.162 0.000 2.548 60 V HA -0.114 4.004 4.120 -0.003 0.000 0.249 60 V C 2.059 178.019 176.094 -0.224 0.000 1.055 60 V CA 2.217 64.420 62.300 -0.161 0.000 1.065 60 V CB -0.636 31.100 31.823 -0.145 0.000 0.681 60 V HN 0.603 nan 8.190 nan 0.000 0.462 61 N N -0.232 118.278 118.700 -0.318 0.000 2.397 61 N HA 0.078 4.816 4.740 -0.003 0.000 0.190 61 N C 1.002 176.159 175.510 -0.589 0.000 1.099 61 N CA 1.320 54.085 53.050 -0.475 0.000 0.876 61 N CB 1.813 39.873 38.487 -0.712 0.000 1.143 61 N HN 0.536 nan 8.380 nan 0.000 0.468 62 V N -3.586 116.013 119.914 -0.524 0.000 3.399 62 V HA 0.592 4.710 4.120 -0.003 0.000 0.357 62 V C 0.408 176.416 176.094 -0.143 0.000 1.480 62 V CA -0.230 61.919 62.300 -0.252 0.000 1.263 62 V CB 0.470 32.021 31.823 -0.452 0.000 1.103 62 V HN 0.071 nan 8.190 nan 0.000 0.533 63 G N -0.183 108.418 108.800 -0.331 0.000 3.377 63 G HA2 0.278 4.237 3.960 -0.003 0.000 0.182 63 G HA3 0.278 4.237 3.960 -0.003 0.000 0.182 63 G C 0.957 175.685 174.900 -0.288 0.000 1.166 63 G CA 0.608 45.596 45.100 -0.186 0.000 0.771 63 G HN 0.236 nan 8.290 nan 0.000 0.701 64 c N 0.733 119.228 118.600 -0.175 0.000 2.318 64 c HA -0.161 4.407 4.570 -0.003 0.000 0.272 64 c C 2.774 176.688 174.090 -0.294 0.000 1.156 64 c CA 0.813 57.015 56.329 -0.213 0.000 1.783 64 c CB -1.412 40.998 42.510 -0.166 0.000 2.023 64 c HN 0.437 nan 8.230 nan 0.000 0.437 65 I N 1.978 122.391 120.570 -0.261 0.000 2.068 65 I HA -0.164 4.004 4.170 -0.003 0.000 0.238 65 I C -0.063 175.853 176.117 -0.334 0.000 1.046 65 I CA 2.349 63.505 61.300 -0.239 0.000 1.306 65 I CB -2.702 35.199 38.000 -0.165 0.000 1.023 65 I HN 0.240 nan 8.210 nan 0.000 0.399 66 P HA -0.175 nan 4.420 nan 0.000 0.215 66 P C 1.736 178.603 177.300 -0.721 0.000 1.157 66 P CA 1.439 64.085 63.100 -0.757 0.000 0.868 66 P CB -0.195 30.654 31.700 -1.418 0.000 0.788 67 K N 0.866 120.827 120.400 -0.731 0.000 1.987 67 K HA -0.242 4.076 4.320 -0.003 0.000 0.216 67 K C 2.102 178.604 176.600 -0.163 0.000 1.051 67 K CA 2.201 58.408 56.287 -0.134 0.000 0.942 67 K CB -0.865 31.635 32.500 0.001 0.000 0.722 67 K HN -0.130 nan 8.250 nan 0.000 0.444 68 K N 0.814 121.045 120.400 -0.282 0.000 2.103 68 K HA -0.066 4.252 4.320 -0.003 0.000 0.207 68 K C 2.296 178.796 176.600 -0.167 0.000 1.048 68 K CA 1.239 57.353 56.287 -0.288 0.000 0.930 68 K CB -0.245 31.994 32.500 -0.436 0.000 0.716 68 K HN 0.222 nan 8.250 nan 0.000 0.444 69 L N -0.117 120.967 121.223 -0.231 0.000 2.046 69 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 69 L C 2.471 179.187 176.870 -0.257 0.000 1.077 69 L CA 1.298 56.012 54.840 -0.210 0.000 0.747 69 L CB -0.356 41.572 42.059 -0.218 0.000 0.896 69 L HN 0.299 nan 8.230 nan 0.000 0.432 70 M N -1.308 118.026 119.600 -0.443 0.000 2.229 70 M HA -0.219 4.259 4.480 -0.003 0.000 0.264 70 M C 2.292 178.267 176.300 -0.541 0.000 1.063 70 M CA 1.470 56.327 55.300 -0.738 0.000 1.114 70 M CB -0.785 30.809 32.600 -1.677 0.000 1.387 70 M HN 0.289 nan 8.290 nan 0.000 0.420 71 H N 0.583 119.415 119.070 -0.395 0.000 2.421 71 H HA -0.140 4.414 4.556 -0.003 0.000 0.298 71 H C 2.176 177.500 175.328 -0.005 0.000 1.087 71 H CA 1.697 57.740 56.048 -0.008 0.000 1.330 71 H CB 0.113 29.946 29.762 0.119 0.000 1.388 71 H HN 0.209 nan 8.280 nan 0.000 0.526 72 Q N 0.371 120.139 119.800 -0.053 0.000 2.016 72 Q HA -0.044 4.294 4.340 -0.003 0.000 0.200 72 Q C 2.588 178.523 176.000 -0.108 0.000 0.978 72 Q CA 1.501 57.249 55.803 -0.092 0.000 0.833 72 Q CB -0.877 27.818 28.738 -0.071 0.000 0.895 72 Q HN 0.608 nan 8.270 nan 0.000 0.427 73 A N 0.583 123.338 122.820 -0.109 0.000 1.986 73 A HA -0.165 4.153 4.320 -0.003 0.000 0.220 73 A C 2.199 179.741 177.584 -0.071 0.000 1.171 73 A CA 2.116 54.115 52.037 -0.063 0.000 0.640 73 A CB -0.633 18.343 19.000 -0.040 0.000 0.811 73 A HN 0.404 nan 8.150 nan 0.000 0.451 74 A N -0.839 121.933 122.820 -0.081 0.000 1.970 74 A HA 0.159 4.477 4.320 -0.003 0.000 0.216 74 A C 2.107 179.653 177.584 -0.064 0.000 1.170 74 A CA 1.136 53.150 52.037 -0.038 0.000 0.645 74 A CB -0.353 18.688 19.000 0.069 0.000 0.816 74 A HN 0.460 nan 8.150 nan 0.000 0.447 75 L N -0.796 120.348 121.223 -0.131 0.000 2.131 75 L HA -0.051 4.287 4.340 -0.003 0.000 0.206 75 L C 2.399 179.237 176.870 -0.053 0.000 1.087 75 L CA 0.679 55.455 54.840 -0.108 0.000 0.767 75 L CB -0.400 41.561 42.059 -0.163 0.000 0.917 75 L HN 0.363 nan 8.230 nan 0.000 0.441 76 L N -0.502 120.689 121.223 -0.054 0.000 2.131 76 L HA -0.144 4.194 4.340 -0.003 0.000 0.210 76 L C 2.627 179.482 176.870 -0.025 0.000 1.092 76 L CA 1.230 56.046 54.840 -0.039 0.000 0.759 76 L CB -1.117 40.920 42.059 -0.036 0.000 0.903 76 L HN 0.299 nan 8.230 nan 0.000 0.435 77 G N -0.677 108.113 108.800 -0.017 0.000 2.586 77 G HA2 -0.390 3.568 3.960 -0.003 0.000 0.218 77 G HA3 -0.390 3.568 3.960 -0.003 0.000 0.218 77 G C 1.455 176.349 174.900 -0.011 0.000 1.216 77 G CA 1.017 46.115 45.100 -0.004 0.000 0.786 77 G HN 0.368 nan 8.290 nan 0.000 0.583 78 Q N 0.027 119.816 119.800 -0.018 0.000 2.077 78 Q HA -0.086 4.252 4.340 -0.003 0.000 0.206 78 Q C 2.889 178.881 176.000 -0.013 0.000 0.989 78 Q CA 1.741 57.529 55.803 -0.024 0.000 0.853 78 Q CB -0.386 28.332 28.738 -0.033 0.000 0.907 78 Q HN 0.452 nan 8.270 nan 0.000 0.418 79 A N 0.219 123.030 122.820 -0.015 0.000 2.032 79 A HA -0.195 4.123 4.320 -0.003 0.000 0.221 79 A C 1.951 179.515 177.584 -0.033 0.000 1.165 79 A CA 1.274 53.295 52.037 -0.026 0.000 0.645 79 A CB -0.615 18.355 19.000 -0.049 0.000 0.807 79 A HN 0.449 nan 8.150 nan 0.000 0.453 80 L N -1.316 119.891 121.223 -0.027 0.000 2.109 80 L HA -0.158 4.180 4.340 -0.003 0.000 0.207 80 L C 2.727 179.610 176.870 0.021 0.000 1.086 80 L CA 1.207 56.035 54.840 -0.019 0.000 0.760 80 L CB -0.281 41.773 42.059 -0.009 0.000 0.910 80 L HN 0.435 nan 8.230 nan 0.000 0.437 81 Q N -0.668 119.144 119.800 0.021 0.000 2.432 81 Q HA -0.130 4.208 4.340 -0.003 0.000 0.205 81 Q C 1.052 177.095 176.000 0.072 0.000 0.945 81 Q CA 0.730 56.554 55.803 0.035 0.000 0.924 81 Q CB 0.277 29.018 28.738 0.004 0.000 1.016 81 Q HN 0.479 nan 8.270 nan 0.000 0.503 82 D N -0.542 119.911 120.400 0.088 0.000 2.259 82 D HA -0.090 4.548 4.640 -0.003 0.000 0.216 82 D C 1.910 178.379 176.300 0.282 0.000 0.961 82 D CA 1.148 55.255 54.000 0.178 0.000 0.878 82 D CB -0.167 40.724 40.800 0.152 0.000 1.009 82 D HN 0.126 nan 8.370 nan 0.000 0.490 83 S N 0.800 116.615 115.700 0.193 0.000 2.444 83 S HA -0.255 4.214 4.470 -0.003 0.000 0.244 83 S C 1.882 176.761 174.600 0.464 0.000 1.025 83 S CA 0.841 59.224 58.200 0.305 0.000 0.995 83 S CB -0.222 63.014 63.200 0.061 0.000 0.781 83 S HN 0.109 nan 8.310 nan 0.000 0.496 84 R N 2.051 122.727 120.500 0.293 0.000 2.061 84 R HA 0.010 4.348 4.340 -0.003 0.000 0.230 84 R C 1.945 178.360 176.300 0.193 0.000 1.140 84 R CA 1.866 58.099 56.100 0.222 0.000 0.940 84 R CB -1.324 29.058 30.300 0.137 0.000 0.839 84 R HN 0.652 nan 8.270 nan 0.000 0.429 85 N N -0.125 118.684 118.700 0.181 0.000 2.453 85 N HA -0.130 4.608 4.740 -0.003 0.000 0.183 85 N C 1.076 176.596 175.510 0.017 0.000 1.041 85 N CA 0.717 53.807 53.050 0.066 0.000 0.900 85 N CB -0.214 38.276 38.487 0.006 0.000 0.961 85 N HN 0.278 nan 8.380 nan 0.000 0.443 86 Y N -0.327 120.036 120.300 0.106 0.000 2.529 86 Y HA 0.197 4.746 4.550 -0.002 0.000 0.290 86 Y C 1.697 177.545 175.900 -0.088 0.000 1.177 86 Y CA 0.235 58.377 58.100 0.070 0.000 1.305 86 Y CB 0.247 38.827 38.460 0.199 0.000 1.047 86 Y HN 0.170 nan 8.280 nan 0.000 0.522 87 G N -1.776 107.039 108.800 0.026 0.000 2.201 87 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.212 87 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.212 87 G C -0.217 174.541 174.900 -0.237 0.000 0.994 87 G CA -0.598 44.411 45.100 -0.151 0.000 0.644 87 G HN 0.257 nan 8.290 nan 0.000 0.508 88 W N 1.825 123.173 121.300 0.079 0.000 2.266 88 W HA 0.602 5.263 4.660 0.000 0.000 0.317 88 W C 0.825 177.370 176.519 0.044 0.000 1.310 88 W CA -0.463 56.915 57.345 0.055 0.000 1.207 88 W CB 0.682 30.174 29.460 0.053 0.000 1.199 88 W HN -0.085 nan 8.180 nan 0.000 0.544 89 K N 3.203 123.751 120.400 0.247 0.000 2.183 89 K HA 0.337 4.655 4.320 -0.003 0.000 0.272 89 K C -0.648 176.048 176.600 0.160 0.000 1.113 89 K CA -0.281 56.098 56.287 0.152 0.000 0.949 89 K CB 0.347 32.905 32.500 0.096 0.000 1.365 89 K HN 0.216 nan 8.250 nan 0.000 0.420 90 V N 2.449 122.451 119.914 0.146 0.000 2.960 90 V HA 0.154 4.272 4.120 -0.003 0.000 0.315 90 V C 0.205 176.344 176.094 0.075 0.000 1.087 90 V CA -1.123 61.241 62.300 0.107 0.000 0.982 90 V CB 1.966 33.854 31.823 0.108 0.000 1.039 90 V HN 0.720 nan 8.190 nan 0.000 0.437 91 E N 1.905 122.138 120.200 0.055 0.000 2.404 91 E HA 0.054 4.402 4.350 -0.003 0.000 0.261 91 E C 0.608 177.233 176.600 0.041 0.000 1.074 91 E CA -0.163 56.263 56.400 0.043 0.000 0.917 91 E CB 1.122 30.843 29.700 0.036 0.000 0.965 91 E HN 0.736 nan 8.360 nan 0.000 0.433 92 E N 1.273 121.494 120.200 0.034 0.000 2.118 92 E HA -0.131 4.218 4.350 -0.003 0.000 0.195 92 E C -0.186 176.429 176.600 0.026 0.000 0.992 92 E CA 1.558 57.976 56.400 0.029 0.000 0.804 92 E CB 0.169 29.882 29.700 0.022 0.000 0.741 92 E HN 0.682 nan 8.360 nan 0.000 0.458 93 T N -0.448 114.122 114.554 0.027 0.000 2.937 93 T HA 0.502 4.850 4.350 -0.003 0.000 0.297 93 T C -0.394 174.326 174.700 0.034 0.000 0.991 93 T CA -1.001 61.116 62.100 0.028 0.000 0.990 93 T CB 1.824 70.707 68.868 0.024 0.000 0.991 93 T HN -0.082 nan 8.240 nan 0.000 0.440 94 V N 1.889 121.826 119.914 0.039 0.000 2.716 94 V HA 0.601 4.719 4.120 -0.003 0.000 0.304 94 V C 0.273 176.405 176.094 0.063 0.000 1.053 94 V CA -1.137 61.190 62.300 0.045 0.000 0.984 94 V CB 1.324 33.172 31.823 0.043 0.000 1.021 94 V HN 0.817 nan 8.190 nan 0.000 0.467 95 K N 0.923 121.361 120.400 0.064 0.000 2.123 95 K HA 0.471 4.790 4.320 -0.003 0.000 0.248 95 K C -0.850 175.826 176.600 0.127 0.000 0.969 95 K CA -0.765 55.576 56.287 0.090 0.000 0.882 95 K CB 1.125 33.665 32.500 0.066 0.000 1.080 95 K HN 0.829 nan 8.250 nan 0.000 0.441 96 H N 1.363 120.470 119.070 0.060 0.000 2.529 96 H HA 0.126 4.680 4.556 -0.003 0.000 0.348 96 H C -1.472 173.917 175.328 0.103 0.000 1.079 96 H CA -0.523 55.569 56.048 0.073 0.000 1.198 96 H CB 1.700 31.516 29.762 0.090 0.000 1.521 96 H HN 0.553 nan 8.280 nan 0.000 0.514 97 D N 5.779 125.985 120.400 -0.322 0.000 2.485 97 D HA -0.048 4.590 4.640 -0.003 0.000 0.221 97 D C 1.202 177.459 176.300 -0.071 0.000 1.112 97 D CA -0.505 53.432 54.000 -0.105 0.000 0.911 97 D CB -0.061 40.679 40.800 -0.101 0.000 1.019 97 D HN 0.606 nan 8.370 nan 0.000 0.516 98 W N 3.993 125.322 121.300 0.048 0.000 2.317 98 W HA -0.240 4.418 4.660 -0.003 0.000 0.318 98 W C 0.417 176.969 176.519 0.056 0.000 1.227 98 W CA 1.688 59.113 57.345 0.133 0.000 1.269 98 W CB -0.250 29.302 29.460 0.153 0.000 1.155 98 W HN 0.389 nan 8.180 nan 0.000 0.484 99 D N -0.535 120.060 120.400 0.324 0.000 2.265 99 D HA -0.206 4.433 4.640 -0.003 0.000 0.208 99 D C 2.325 178.630 176.300 0.009 0.000 0.977 99 D CA 1.563 55.676 54.000 0.187 0.000 0.871 99 D CB -0.268 40.661 40.800 0.215 0.000 0.925 99 D HN 0.136 nan 8.370 nan 0.000 0.485 100 R N -0.075 120.399 120.500 -0.043 0.000 2.119 100 R HA 0.004 4.342 4.340 -0.003 0.000 0.222 100 R C 2.060 178.280 176.300 -0.134 0.000 1.088 100 R CA 0.548 56.597 56.100 -0.084 0.000 0.984 100 R CB -0.036 30.202 30.300 -0.102 0.000 0.884 100 R HN 0.228 nan 8.270 nan 0.000 0.447 101 M N 0.535 120.014 119.600 -0.202 0.000 2.062 101 M HA -0.144 4.334 4.480 -0.003 0.000 0.259 101 M C 1.551 177.698 176.300 -0.255 0.000 1.076 101 M CA 1.639 56.807 55.300 -0.220 0.000 1.122 101 M CB -0.099 32.382 32.600 -0.199 0.000 1.312 101 M HN 0.047 nan 8.290 nan 0.000 0.412 102 I N 1.284 121.611 120.570 -0.406 0.000 2.091 102 I HA -0.345 3.823 4.170 -0.003 0.000 0.240 102 I C 2.333 178.368 176.117 -0.136 0.000 1.046 102 I CA 2.041 63.147 61.300 -0.323 0.000 1.306 102 I CB -2.094 35.716 38.000 -0.316 0.000 1.018 102 I HN 0.504 nan 8.210 nan 0.000 0.404 103 E N 0.937 121.083 120.200 -0.089 0.000 2.068 103 E HA -0.296 4.052 4.350 -0.003 0.000 0.207 103 E C 2.267 178.843 176.600 -0.041 0.000 1.032 103 E CA 1.955 58.334 56.400 -0.036 0.000 0.839 103 E CB -0.294 29.392 29.700 -0.022 0.000 0.758 103 E HN 0.581 nan 8.360 nan 0.000 0.457 104 A N 1.140 123.921 122.820 -0.065 0.000 1.892 104 A HA -0.204 4.114 4.320 -0.003 0.000 0.218 104 A C 2.614 180.173 177.584 -0.041 0.000 1.188 104 A CA 1.946 53.950 52.037 -0.056 0.000 0.631 104 A CB -0.959 17.993 19.000 -0.081 0.000 0.822 104 A HN 0.145 nan 8.150 nan 0.000 0.447 105 V N -0.014 119.856 119.914 -0.073 0.000 2.252 105 V HA -0.327 3.791 4.120 -0.003 0.000 0.249 105 V C 2.773 178.865 176.094 -0.004 0.000 1.056 105 V CA 2.214 64.479 62.300 -0.057 0.000 1.022 105 V CB -0.929 30.832 31.823 -0.103 0.000 0.641 105 V HN 0.559 nan 8.190 nan 0.000 0.445 106 Q N 0.134 119.930 119.800 -0.007 0.000 2.061 106 Q HA -0.254 4.084 4.340 -0.003 0.000 0.204 106 Q C 2.218 178.236 176.000 0.030 0.000 0.984 106 Q CA 2.211 58.026 55.803 0.019 0.000 0.846 106 Q CB -0.938 27.819 28.738 0.032 0.000 0.902 106 Q HN 0.804 nan 8.270 nan 0.000 0.421 107 N N 0.124 118.840 118.700 0.027 0.000 2.132 107 N HA -0.237 4.501 4.740 -0.003 0.000 0.191 107 N C 1.764 177.310 175.510 0.060 0.000 1.015 107 N CA 1.747 54.816 53.050 0.030 0.000 0.864 107 N CB -0.207 38.291 38.487 0.018 0.000 1.006 107 N HN 0.394 nan 8.380 nan 0.000 0.430 108 H N -0.081 118.971 119.070 -0.029 0.000 2.333 108 H HA -0.001 4.553 4.556 -0.003 0.000 0.302 108 H C 2.012 177.339 175.328 -0.001 0.000 1.075 108 H CA 1.549 57.583 56.048 -0.023 0.000 1.348 108 H CB 0.017 29.751 29.762 -0.047 0.000 1.393 108 H HN 0.252 nan 8.280 nan 0.000 0.509 109 I N 0.533 121.081 120.570 -0.037 0.000 2.194 109 I HA -0.235 3.933 4.170 -0.003 0.000 0.246 109 I C 2.819 178.914 176.117 -0.035 0.000 1.093 109 I CA 1.173 62.428 61.300 -0.076 0.000 1.355 109 I CB -1.010 36.965 38.000 -0.043 0.000 1.046 109 I HN 0.328 nan 8.210 nan 0.000 0.413 110 G N 0.402 109.204 108.800 0.004 0.000 2.586 110 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.218 110 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.218 110 G C 1.775 176.714 174.900 0.065 0.000 1.216 110 G CA 1.292 46.418 45.100 0.044 0.000 0.786 110 G HN 0.380 nan 8.290 nan 0.000 0.583 111 S N 0.022 115.730 115.700 0.013 0.000 2.380 111 S HA -0.108 4.360 4.470 -0.003 0.000 0.229 111 S C 2.497 177.157 174.600 0.101 0.000 1.043 111 S CA 1.527 59.769 58.200 0.069 0.000 1.038 111 S CB -0.322 62.868 63.200 -0.016 0.000 0.872 111 S HN 0.335 nan 8.310 nan 0.000 0.456 112 L N 1.107 122.295 121.223 -0.059 0.000 2.042 112 L HA -0.169 4.169 4.340 -0.003 0.000 0.210 112 L C 2.254 179.238 176.870 0.191 0.000 1.076 112 L CA 1.645 56.496 54.840 0.019 0.000 0.749 112 L CB -0.769 41.260 42.059 -0.050 0.000 0.893 112 L HN 0.419 nan 8.230 nan 0.000 0.432 113 N N -0.970 117.820 118.700 0.149 0.000 2.004 113 N HA -0.301 4.437 4.740 -0.003 0.000 0.196 113 N C 1.594 177.224 175.510 0.200 0.000 1.064 113 N CA 1.791 54.937 53.050 0.160 0.000 0.855 113 N CB -0.403 38.172 38.487 0.147 0.000 1.056 113 N HN 0.340 nan 8.380 nan 0.000 0.423 114 W N 1.952 123.269 121.300 0.029 0.000 2.313 114 W HA -0.158 4.500 4.660 -0.003 0.000 0.293 114 W C 2.095 178.617 176.519 0.005 0.000 1.216 114 W CA 1.732 59.089 57.345 0.020 0.000 1.223 114 W CB -0.679 28.788 29.460 0.011 0.000 1.138 114 W HN 0.077 nan 8.180 nan 0.000 0.535 115 G N -0.830 108.000 108.800 0.050 0.000 2.414 115 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.215 115 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.215 115 G C 1.191 175.889 174.900 -0.336 0.000 1.188 115 G CA 1.162 46.097 45.100 -0.276 0.000 0.783 115 G HN 0.375 nan 8.290 nan 0.000 0.537 116 Y N 0.659 120.833 120.300 -0.209 0.000 2.207 116 Y HA -0.112 4.436 4.550 -0.003 0.000 0.287 116 Y C 3.005 178.736 175.900 -0.281 0.000 1.156 116 Y CA 1.760 59.730 58.100 -0.216 0.000 1.182 116 Y CB -0.198 38.154 38.460 -0.180 0.000 0.979 116 Y HN 0.067 nan 8.280 nan 0.000 0.521 117 R N -0.162 120.250 120.500 -0.147 0.000 2.113 117 R HA -0.212 4.126 4.340 -0.003 0.000 0.231 117 R C 2.145 178.296 176.300 -0.249 0.000 1.129 117 R CA 2.406 58.371 56.100 -0.224 0.000 0.915 117 R CB -0.801 29.404 30.300 -0.159 0.000 0.837 117 R HN 0.176 nan 8.270 nan 0.000 0.430 118 V N 1.124 120.780 119.914 -0.430 0.000 2.250 118 V HA -0.332 3.786 4.120 -0.003 0.000 0.250 118 V C 2.502 178.428 176.094 -0.280 0.000 1.060 118 V CA 2.100 64.145 62.300 -0.426 0.000 1.030 118 V CB -1.075 30.315 31.823 -0.722 0.000 0.643 118 V HN 0.619 nan 8.190 nan 0.000 0.445 119 A N -0.374 122.269 122.820 -0.295 0.000 1.940 119 A HA -0.252 4.066 4.320 -0.003 0.000 0.221 119 A C 2.240 179.747 177.584 -0.128 0.000 1.190 119 A CA 2.419 54.328 52.037 -0.214 0.000 0.647 119 A CB -0.597 18.248 19.000 -0.258 0.000 0.821 119 A HN 0.543 nan 8.150 nan 0.000 0.457 120 L N -2.302 118.856 121.223 -0.108 0.000 2.095 120 L HA -0.101 4.237 4.340 -0.003 0.000 0.204 120 L C 2.739 179.588 176.870 -0.035 0.000 1.080 120 L CA 1.282 56.089 54.840 -0.054 0.000 0.759 120 L CB -0.482 41.546 42.059 -0.052 0.000 0.914 120 L HN 0.313 nan 8.230 nan 0.000 0.439 121 R N 0.923 121.392 120.500 -0.050 0.000 2.122 121 R HA -0.261 4.077 4.340 -0.003 0.000 0.236 121 R C 2.137 178.421 176.300 -0.027 0.000 1.129 121 R CA 1.965 58.050 56.100 -0.025 0.000 0.925 121 R CB -0.565 29.706 30.300 -0.048 0.000 0.850 121 R HN 0.146 nan 8.270 nan 0.000 0.431 122 E N 0.241 120.406 120.200 -0.058 0.000 2.147 122 E HA -0.169 4.179 4.350 -0.003 0.000 0.199 122 E C 1.042 177.623 176.600 -0.031 0.000 1.005 122 E CA 1.582 57.951 56.400 -0.050 0.000 0.810 122 E CB 0.048 29.701 29.700 -0.079 0.000 0.736 122 E HN 0.154 nan 8.360 nan 0.000 0.460 123 K N 0.338 120.721 120.400 -0.028 0.000 2.476 123 K HA 0.040 4.358 4.320 -0.003 0.000 0.196 123 K C -0.401 176.208 176.600 0.015 0.000 1.025 123 K CA 0.067 56.348 56.287 -0.009 0.000 1.138 123 K CB 0.184 32.678 32.500 -0.009 0.000 0.860 123 K HN 0.064 nan 8.250 nan 0.000 0.515 124 K N 0.689 121.099 120.400 0.017 0.000 3.619 124 K HA -0.147 4.171 4.320 -0.003 0.000 0.275 124 K C -1.070 175.565 176.600 0.058 0.000 0.993 124 K CA 0.108 56.418 56.287 0.038 0.000 0.787 124 K CB -1.241 31.282 32.500 0.038 0.000 1.431 124 K HN -0.055 nan 8.250 nan 0.000 0.451 125 V N 0.541 120.488 119.914 0.054 0.000 2.789 125 V HA 0.410 4.529 4.120 -0.003 0.000 0.311 125 V C 0.177 176.312 176.094 0.069 0.000 1.073 125 V CA -1.081 61.256 62.300 0.062 0.000 0.921 125 V CB 2.166 34.014 31.823 0.042 0.000 1.009 125 V HN 0.060 nan 8.190 nan 0.000 0.426 126 V N 4.082 124.031 119.914 0.059 0.000 2.407 126 V HA 0.372 4.490 4.120 -0.003 0.000 0.278 126 V C -0.913 175.204 176.094 0.039 0.000 1.037 126 V CA -0.351 61.978 62.300 0.048 0.000 0.900 126 V CB 1.265 33.108 31.823 0.034 0.000 0.983 126 V HN 0.780 nan 8.190 nan 0.000 0.459 127 Y N 5.095 125.361 120.300 -0.056 0.000 2.352 127 Y HA 0.718 5.267 4.550 -0.003 0.000 0.339 127 Y C -0.376 175.495 175.900 -0.049 0.000 0.992 127 Y CA -1.280 56.784 58.100 -0.059 0.000 1.100 127 Y CB 1.715 40.161 38.460 -0.023 0.000 1.192 127 Y HN 0.634 nan 8.280 nan 0.000 0.458 128 E N 4.355 124.282 120.200 -0.455 0.000 2.216 128 E HA 0.235 4.583 4.350 -0.003 0.000 0.260 128 E C -1.167 175.085 176.600 -0.580 0.000 0.880 128 E CA -0.356 55.767 56.400 -0.462 0.000 0.765 128 E CB 0.664 30.203 29.700 -0.268 0.000 1.174 128 E HN 0.757 nan 8.360 nan 0.000 0.417 129 N N 3.026 121.367 118.700 -0.598 0.000 2.971 129 N HA 0.332 5.070 4.740 -0.003 0.000 0.294 129 N C -1.234 174.262 175.510 -0.024 0.000 1.210 129 N CA 0.058 52.937 53.050 -0.286 0.000 1.157 129 N CB -0.026 38.366 38.487 -0.157 0.000 1.450 129 N HN 0.413 nan 8.380 nan 0.000 0.527 130 A N 2.084 124.887 122.820 -0.029 0.000 2.594 130 A HA 0.229 4.547 4.320 -0.003 0.000 0.295 130 A C -1.653 175.892 177.584 -0.066 0.000 1.071 130 A CA -0.639 51.307 52.037 -0.152 0.000 0.685 130 A CB 0.673 19.580 19.000 -0.155 0.000 1.285 130 A HN 0.541 nan 8.150 nan 0.000 0.405 131 Y N 1.056 121.107 120.300 -0.414 0.000 2.425 131 Y HA 0.448 4.996 4.550 -0.003 0.000 0.331 131 Y C 0.804 176.633 175.900 -0.119 0.000 1.157 131 Y CA 1.098 59.116 58.100 -0.137 0.000 1.372 131 Y CB 0.832 39.175 38.460 -0.195 0.000 1.253 131 Y HN 0.819 nan 8.280 nan 0.000 0.536 132 G N 5.216 113.886 108.800 -0.217 0.000 2.452 132 G HA2 0.563 4.521 3.960 -0.003 0.000 0.324 132 G HA3 0.563 4.521 3.960 -0.003 0.000 0.324 132 G C -1.959 172.872 174.900 -0.115 0.000 1.214 132 G CA -0.906 44.123 45.100 -0.118 0.000 0.947 132 G HN 0.710 nan 8.290 nan 0.000 0.478 133 Q N 0.476 120.241 119.800 -0.060 0.000 2.340 133 Q HA 0.551 4.889 4.340 -0.003 0.000 0.276 133 Q C -1.644 174.291 176.000 -0.108 0.000 1.048 133 Q CA -0.967 54.803 55.803 -0.055 0.000 0.832 133 Q CB 2.057 30.867 28.738 0.119 0.000 1.373 133 Q HN 0.313 nan 8.270 nan 0.000 0.409 134 F N 2.180 122.095 119.950 -0.058 0.000 2.443 134 F HA 0.265 4.791 4.527 -0.003 0.000 0.353 134 F C 1.256 177.026 175.800 -0.049 0.000 1.101 134 F CA -0.763 57.172 58.000 -0.108 0.000 1.226 134 F CB 0.914 39.812 39.000 -0.168 0.000 1.140 134 F HN 0.698 nan 8.300 nan 0.000 0.557 135 I N -0.486 120.203 120.570 0.198 0.000 4.032 135 I HA 0.623 4.791 4.170 -0.003 0.000 0.313 135 I C 0.679 176.842 176.117 0.078 0.000 1.272 135 I CA 0.249 61.614 61.300 0.109 0.000 1.307 135 I CB 0.496 38.547 38.000 0.086 0.000 1.155 135 I HN 0.516 nan 8.210 nan 0.000 0.431 136 G N 0.723 109.567 108.800 0.074 0.000 2.523 136 G HA2 0.409 4.367 3.960 -0.003 0.000 0.291 136 G HA3 0.409 4.367 3.960 -0.003 0.000 0.291 136 G C -3.209 171.701 174.900 0.016 0.000 1.450 136 G CA -1.060 44.060 45.100 0.034 0.000 0.790 136 G HN -0.238 nan 8.290 nan 0.000 0.496 137 P HA -0.004 nan 4.420 nan 0.000 0.261 137 P C 0.242 177.643 177.300 0.168 0.000 1.158 137 P CA 0.848 63.976 63.100 0.047 0.000 0.758 137 P CB -0.007 31.745 31.700 0.087 0.000 0.763 138 H N -0.123 119.064 119.070 0.195 0.000 3.056 138 H HA -0.232 4.323 4.556 -0.003 0.000 0.281 138 H C 0.237 175.818 175.328 0.423 0.000 1.097 138 H CA 1.131 57.410 56.048 0.384 0.000 1.182 138 H CB -0.772 29.102 29.762 0.186 0.000 1.312 138 H HN 0.521 nan 8.280 nan 0.000 0.338 139 R N -0.033 120.663 120.500 0.327 0.000 2.621 139 R HA 0.689 5.027 4.340 -0.003 0.000 0.292 139 R C -0.315 176.147 176.300 0.271 0.000 0.969 139 R CA -0.750 55.540 56.100 0.316 0.000 0.887 139 R CB 2.698 33.136 30.300 0.229 0.000 1.180 139 R HN 0.079 nan 8.270 nan 0.000 0.450 140 I N 1.089 121.812 120.570 0.254 0.000 2.730 140 I HA 0.332 4.500 4.170 -0.003 0.000 0.298 140 I C -1.025 175.172 176.117 0.134 0.000 1.089 140 I CA -0.780 60.599 61.300 0.132 0.000 1.041 140 I CB 2.191 40.178 38.000 -0.021 0.000 1.235 140 I HN 0.375 nan 8.210 nan 0.000 0.423 141 K N 5.872 126.313 120.400 0.068 0.000 2.281 141 K HA 0.662 4.980 4.320 -0.003 0.000 0.272 141 K C -0.986 175.654 176.600 0.067 0.000 1.048 141 K CA -0.495 55.829 56.287 0.062 0.000 0.898 141 K CB 1.277 33.801 32.500 0.040 0.000 1.128 141 K HN 0.641 nan 8.250 nan 0.000 0.460 142 A N 3.385 126.266 122.820 0.102 0.000 2.249 142 A HA 0.374 4.692 4.320 -0.003 0.000 0.314 142 A C -0.571 177.020 177.584 0.011 0.000 1.290 142 A CA -0.509 51.585 52.037 0.096 0.000 0.893 142 A CB 0.693 19.845 19.000 0.254 0.000 1.165 142 A HN 0.644 nan 8.150 nan 0.000 0.530 143 T N 3.276 117.795 114.554 -0.059 0.000 2.779 143 T HA 0.381 4.730 4.350 -0.003 0.000 0.280 143 T C 0.429 174.952 174.700 -0.296 0.000 0.987 143 T CA -0.859 61.151 62.100 -0.151 0.000 0.966 143 T CB 0.899 69.661 68.868 -0.176 0.000 0.933 143 T HN 0.843 nan 8.240 nan 0.000 0.442 144 N N 2.502 121.064 118.700 -0.230 0.000 2.431 144 N HA 0.126 4.864 4.740 -0.003 0.000 0.289 144 N C 0.888 176.226 175.510 -0.287 0.000 1.277 144 N CA -0.621 52.273 53.050 -0.260 0.000 0.972 144 N CB 0.421 38.842 38.487 -0.110 0.000 1.143 144 N HN 0.625 nan 8.380 nan 0.000 0.578 145 N N -0.854 117.780 118.700 -0.109 0.000 2.171 145 N HA -0.109 4.630 4.740 -0.003 0.000 0.184 145 N C 1.207 176.726 175.510 0.015 0.000 1.021 145 N CA 0.392 53.469 53.050 0.044 0.000 0.854 145 N CB 0.047 38.651 38.487 0.195 0.000 0.994 145 N HN 0.422 nan 8.380 nan 0.000 0.426 146 K N 0.188 120.587 120.400 -0.003 0.000 2.504 146 K HA -0.049 4.269 4.320 -0.003 0.000 0.195 146 K C 0.866 177.451 176.600 -0.024 0.000 1.036 146 K CA 1.026 57.311 56.287 -0.003 0.000 0.984 146 K CB 0.106 32.607 32.500 0.001 0.000 0.788 146 K HN 0.464 nan 8.250 nan 0.000 0.488 147 G N 0.931 109.699 108.800 -0.053 0.000 2.307 147 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.210 147 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.210 147 G C -0.427 174.435 174.900 -0.065 0.000 1.005 147 G CA -0.230 44.832 45.100 -0.063 0.000 0.634 147 G HN 0.277 nan 8.290 nan 0.000 0.496 148 K N 2.253 122.622 120.400 -0.052 0.000 2.453 148 K HA 0.268 4.586 4.320 -0.003 0.000 0.280 148 K C 0.568 177.135 176.600 -0.056 0.000 1.045 148 K CA 0.602 56.862 56.287 -0.045 0.000 1.059 148 K CB 0.495 32.976 32.500 -0.032 0.000 0.901 148 K HN 0.652 nan 8.250 nan 0.000 0.475 149 E N 2.156 122.324 120.200 -0.053 0.000 2.561 149 E HA 0.403 4.752 4.350 -0.003 0.000 0.254 149 E C -0.528 176.036 176.600 -0.060 0.000 1.213 149 E CA -0.962 55.405 56.400 -0.054 0.000 0.995 149 E CB 0.760 30.430 29.700 -0.049 0.000 1.233 149 E HN 0.209 nan 8.360 nan 0.000 0.556 150 K N -0.109 120.245 120.400 -0.076 0.000 2.653 150 K HA 0.329 4.647 4.320 -0.003 0.000 0.274 150 K C -2.371 174.089 176.600 -0.233 0.000 0.974 150 K CA -0.288 55.891 56.287 -0.179 0.000 0.868 150 K CB 0.788 33.159 32.500 -0.215 0.000 1.408 150 K HN 0.405 nan 8.250 nan 0.000 0.397 151 I N 3.773 124.149 120.570 -0.324 0.000 2.530 151 I HA 0.549 4.717 4.170 -0.003 0.000 0.297 151 I C -0.934 174.998 176.117 -0.309 0.000 1.011 151 I CA -0.340 60.849 61.300 -0.186 0.000 1.107 151 I CB 1.438 39.414 38.000 -0.040 0.000 1.285 151 I HN 0.541 nan 8.210 nan 0.000 0.436 152 Y N 1.730 122.138 120.300 0.180 0.000 2.609 152 Y HA 0.750 5.299 4.550 -0.003 0.000 0.342 152 Y C -0.101 176.004 175.900 0.341 0.000 1.058 152 Y CA -0.908 57.351 58.100 0.266 0.000 1.055 152 Y CB 2.313 40.943 38.460 0.283 0.000 1.292 152 Y HN 0.547 nan 8.280 nan 0.000 0.476 153 S N 0.548 116.597 115.700 0.580 0.000 2.564 153 S HA 0.988 5.456 4.470 -0.003 0.000 0.274 153 S C -1.232 173.654 174.600 0.477 0.000 1.124 153 S CA -0.578 57.970 58.200 0.580 0.000 0.869 153 S CB 2.138 65.635 63.200 0.495 0.000 1.105 153 S HN 1.212 nan 8.310 nan 0.000 0.472 154 A N 0.782 123.776 122.820 0.290 0.000 2.606 154 A HA 0.716 5.034 4.320 -0.003 0.000 0.293 154 A C 0.339 177.534 177.584 -0.649 0.000 1.082 154 A CA -0.551 51.356 52.037 -0.218 0.000 0.685 154 A CB 1.155 19.888 19.000 -0.445 0.000 1.284 154 A HN 0.946 nan 8.150 nan 0.000 0.408 155 E N -0.145 119.634 120.200 -0.703 0.000 2.150 155 E HA -0.052 4.296 4.350 -0.003 0.000 0.193 155 E C 0.352 176.853 176.600 -0.165 0.000 0.985 155 E CA 0.998 56.983 56.400 -0.693 0.000 0.814 155 E CB 0.135 29.675 29.700 -0.267 0.000 0.752 155 E HN 0.504 nan 8.360 nan 0.000 0.466 156 R N -1.196 119.189 120.500 -0.190 0.000 2.740 156 R HA 0.408 4.746 4.340 -0.003 0.000 0.273 156 R C -1.552 174.544 176.300 -0.339 0.000 0.998 156 R CA -0.661 55.449 56.100 0.018 0.000 0.900 156 R CB 1.449 31.875 30.300 0.209 0.000 1.223 156 R HN -0.119 nan 8.270 nan 0.000 0.466 157 F N 1.273 121.359 119.950 0.227 0.000 2.551 157 F HA 0.489 5.014 4.527 -0.003 0.000 0.316 157 F C -0.681 175.222 175.800 0.170 0.000 1.089 157 F CA -0.957 57.164 58.000 0.201 0.000 0.915 157 F CB 1.783 40.969 39.000 0.309 0.000 1.186 157 F HN 0.138 nan 8.300 nan 0.000 0.456 158 L N 4.682 126.094 121.223 0.314 0.000 2.325 158 L HA 0.606 4.944 4.340 -0.003 0.000 0.281 158 L C -0.797 176.163 176.870 0.149 0.000 1.004 158 L CA -0.448 54.518 54.840 0.211 0.000 0.823 158 L CB 0.965 43.101 42.059 0.128 0.000 1.236 158 L HN 0.426 nan 8.230 nan 0.000 0.415 159 I N 4.626 125.269 120.570 0.122 0.000 2.291 159 I HA 0.534 4.702 4.170 -0.003 0.000 0.290 159 I C 0.513 176.651 176.117 0.035 0.000 1.050 159 I CA -0.257 61.077 61.300 0.056 0.000 1.245 159 I CB 1.152 39.187 38.000 0.058 0.000 1.405 159 I HN 0.752 nan 8.210 nan 0.000 0.478 160 A N 3.619 126.444 122.820 0.009 0.000 2.674 160 A HA 0.221 4.539 4.320 -0.003 0.000 0.286 160 A C 1.378 178.955 177.584 -0.012 0.000 0.980 160 A CA -0.084 51.956 52.037 0.006 0.000 1.028 160 A CB -0.346 18.657 19.000 0.006 0.000 1.199 160 A HN 0.764 nan 8.150 nan 0.000 0.499 161 T N -2.804 111.735 114.554 -0.025 0.000 2.915 161 T HA 0.344 4.692 4.350 -0.003 0.000 0.269 161 T C 1.425 176.121 174.700 -0.007 0.000 1.071 161 T CA 1.243 63.319 62.100 -0.039 0.000 1.132 161 T CB -0.567 68.263 68.868 -0.063 0.000 0.878 161 T HN 2.068 nan 8.240 nan 0.000 0.479 162 G N 1.006 109.810 108.800 0.006 0.000 2.804 162 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.230 162 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.230 162 G C -0.640 174.277 174.900 0.029 0.000 1.386 162 G CA -0.153 44.960 45.100 0.022 0.000 0.875 162 G HN 0.693 nan 8.290 nan 0.000 0.557 163 E N -0.373 119.850 120.200 0.038 0.000 2.518 163 E HA 0.834 5.182 4.350 -0.003 0.000 0.248 163 E C 0.162 176.797 176.600 0.059 0.000 1.028 163 E CA -1.066 55.359 56.400 0.041 0.000 0.922 163 E CB 1.036 30.753 29.700 0.029 0.000 1.299 163 E HN 0.450 nan 8.360 nan 0.000 0.457 164 R N 0.032 120.564 120.500 0.052 0.000 2.739 164 R HA 0.393 4.732 4.340 -0.003 0.000 0.271 164 R C -2.794 173.518 176.300 0.020 0.000 1.010 164 R CA -2.530 53.608 56.100 0.064 0.000 0.897 164 R CB 0.836 31.188 30.300 0.087 0.000 1.236 164 R HN 0.317 nan 8.270 nan 0.000 0.466 165 P HA 0.080 nan 4.420 nan 0.000 0.265 165 P C -0.408 176.814 177.300 -0.130 0.000 1.193 165 P CA 0.101 63.136 63.100 -0.107 0.000 0.765 165 P CB 0.549 32.141 31.700 -0.179 0.000 0.823 166 R N 3.534 123.960 120.500 -0.124 0.000 2.368 166 R HA 0.350 4.688 4.340 -0.003 0.000 0.302 166 R C -0.696 175.550 176.300 -0.090 0.000 1.002 166 R CA -0.469 55.600 56.100 -0.051 0.000 0.929 166 R CB 0.379 30.669 30.300 -0.018 0.000 1.073 166 R HN 0.435 nan 8.270 nan 0.000 0.464 167 Y N 2.248 122.549 120.300 0.002 0.000 2.519 167 Y HA 0.164 4.712 4.550 -0.003 0.000 0.324 167 Y C 1.337 177.236 175.900 -0.002 0.000 1.214 167 Y CA -0.710 57.389 58.100 -0.001 0.000 1.260 167 Y CB 1.482 39.942 38.460 0.001 0.000 1.311 167 Y HN 0.477 nan 8.280 nan 0.000 0.505 168 L N 0.968 122.327 121.223 0.227 0.000 2.072 168 L HA 0.048 4.386 4.340 -0.003 0.000 0.205 168 L C 1.180 178.094 176.870 0.074 0.000 1.079 168 L CA 1.373 56.280 54.840 0.111 0.000 0.752 168 L CB -0.422 41.691 42.059 0.090 0.000 0.906 168 L HN 1.082 nan 8.230 nan 0.000 0.436 169 G N 1.005 109.840 108.800 0.058 0.000 2.167 169 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.194 169 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.194 169 G C -0.083 174.826 174.900 0.016 0.000 1.027 169 G CA 0.215 45.328 45.100 0.022 0.000 0.717 169 G HN 0.415 nan 8.290 nan 0.000 0.501 170 I N -2.932 117.650 120.570 0.021 0.000 2.892 170 I HA 0.817 4.985 4.170 -0.003 0.000 0.306 170 I C -2.506 173.628 176.117 0.028 0.000 1.078 170 I CA -3.391 57.924 61.300 0.025 0.000 1.032 170 I CB 2.009 40.031 38.000 0.037 0.000 1.229 170 I HN -0.129 nan 8.210 nan 0.000 0.435 171 P HA 0.134 nan 4.420 nan 0.000 0.260 171 P C 0.696 178.064 177.300 0.113 0.000 1.185 171 P CA 1.332 64.467 63.100 0.059 0.000 0.763 171 P CB 0.449 32.180 31.700 0.051 0.000 0.776 172 G N 3.048 111.947 108.800 0.165 0.000 2.234 172 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.235 172 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.235 172 G C 0.770 175.793 174.900 0.206 0.000 0.997 172 G CA 0.563 45.888 45.100 0.376 0.000 0.623 172 G HN 0.587 nan 8.290 nan 0.000 0.514 173 D N 1.208 121.645 120.400 0.061 0.000 2.003 173 D HA -0.055 4.583 4.640 -0.003 0.000 0.251 173 D C 2.027 178.238 176.300 -0.148 0.000 1.063 173 D CA 1.527 55.542 54.000 0.025 0.000 0.968 173 D CB -0.840 39.997 40.800 0.062 0.000 1.349 173 D HN 0.427 nan 8.370 nan 0.000 0.514 174 K N 0.442 120.547 120.400 -0.492 0.000 2.248 174 K HA -0.258 4.060 4.320 -0.003 0.000 0.208 174 K C 1.999 178.400 176.600 -0.333 0.000 1.044 174 K CA 2.061 57.980 56.287 -0.614 0.000 0.933 174 K CB -0.343 31.781 32.500 -0.625 0.000 0.723 174 K HN 0.552 nan 8.250 nan 0.000 0.475 175 E N -0.335 119.629 120.200 -0.394 0.000 2.122 175 E HA -0.130 4.218 4.350 -0.003 0.000 0.190 175 E C 1.372 177.479 176.600 -0.822 0.000 0.977 175 E CA 1.269 57.288 56.400 -0.635 0.000 0.820 175 E CB -0.137 29.070 29.700 -0.821 0.000 0.770 175 E HN 0.544 nan 8.360 nan 0.000 0.462 176 Y N 0.325 120.631 120.300 0.009 0.000 2.526 176 Y HA 0.282 4.830 4.550 -0.003 0.000 0.265 176 Y C 1.319 177.255 175.900 0.059 0.000 1.092 176 Y CA -0.927 57.193 58.100 0.033 0.000 1.277 176 Y CB 0.165 38.639 38.460 0.024 0.000 1.228 176 Y HN -0.072 nan 8.280 nan 0.000 0.507 177 C N 2.989 122.387 119.300 0.162 0.000 2.539 177 C HA 0.566 5.024 4.460 -0.003 0.000 0.392 177 C C 0.601 175.695 174.990 0.172 0.000 1.269 177 C CA -1.099 58.018 59.018 0.164 0.000 2.250 177 C CB -0.607 27.251 27.740 0.196 0.000 2.584 177 C HN 0.347 nan 8.230 nan 0.000 0.589 178 I N 1.162 121.792 120.570 0.101 0.000 2.750 178 I HA 0.805 4.974 4.170 -0.003 0.000 0.308 178 I C 0.039 176.145 176.117 -0.019 0.000 1.016 178 I CA -0.059 61.279 61.300 0.064 0.000 1.098 178 I CB 1.831 39.842 38.000 0.018 0.000 1.279 178 I HN 0.636 nan 8.210 nan 0.000 0.454 179 S N 1.783 117.449 115.700 -0.056 0.000 2.726 179 S HA 0.341 4.809 4.470 -0.003 0.000 0.308 179 S C 1.094 175.613 174.600 -0.135 0.000 1.115 179 S CA 0.003 58.114 58.200 -0.148 0.000 0.965 179 S CB 1.418 64.482 63.200 -0.227 0.000 1.145 179 S HN 1.008 nan 8.310 nan 0.000 0.532 180 S N 0.531 116.143 115.700 -0.146 0.000 2.413 180 S HA -0.257 4.211 4.470 -0.003 0.000 0.237 180 S C 0.881 175.399 174.600 -0.138 0.000 1.044 180 S CA 2.124 60.228 58.200 -0.160 0.000 1.024 180 S CB -1.249 61.939 63.200 -0.020 0.000 0.829 180 S HN 0.800 nan 8.310 nan 0.000 0.475 181 D N 1.647 122.028 120.400 -0.033 0.000 2.149 181 D HA -0.009 4.629 4.640 -0.003 0.000 0.201 181 D C 1.688 178.025 176.300 0.061 0.000 0.972 181 D CA 1.338 55.356 54.000 0.029 0.000 0.835 181 D CB -0.297 40.678 40.800 0.291 0.000 0.966 181 D HN 0.480 nan 8.370 nan 0.000 0.476 182 D N 0.031 120.455 120.400 0.040 0.000 2.194 182 D HA -0.077 4.561 4.640 -0.003 0.000 0.204 182 D C 2.076 178.364 176.300 -0.020 0.000 0.964 182 D CA 0.202 54.236 54.000 0.057 0.000 0.846 182 D CB 0.004 40.841 40.800 0.063 0.000 0.962 182 D HN 0.073 nan 8.370 nan 0.000 0.490 183 L N 1.000 122.125 121.223 -0.163 0.000 1.971 183 L HA -0.179 4.159 4.340 -0.003 0.000 0.215 183 L C 1.790 178.563 176.870 -0.161 0.000 1.072 183 L CA 1.645 56.346 54.840 -0.233 0.000 0.758 183 L CB -1.304 40.473 42.059 -0.470 0.000 0.889 183 L HN -0.098 nan 8.230 nan 0.000 0.433 184 F N -0.220 119.784 119.950 0.090 0.000 2.605 184 F HA -0.097 4.428 4.527 -0.003 0.000 0.296 184 F C 2.127 177.936 175.800 0.017 0.000 1.146 184 F CA 0.933 58.952 58.000 0.032 0.000 1.478 184 F CB -1.101 37.867 39.000 -0.053 0.000 1.107 184 F HN 0.375 nan 8.300 nan 0.000 0.600 185 S N -2.081 113.718 115.700 0.165 0.000 2.744 185 S HA 0.203 4.672 4.470 -0.003 0.000 0.265 185 S C 0.239 174.936 174.600 0.162 0.000 1.065 185 S CA -0.481 57.812 58.200 0.155 0.000 1.191 185 S CB -0.066 63.233 63.200 0.165 0.000 1.150 185 S HN 0.037 nan 8.310 nan 0.000 0.646 186 L N 5.056 126.369 121.223 0.150 0.000 2.628 186 L HA 0.221 4.559 4.340 -0.003 0.000 0.292 186 L C -2.539 174.410 176.870 0.132 0.000 1.250 186 L CA -0.375 54.487 54.840 0.036 0.000 0.892 186 L CB -0.043 41.977 42.059 -0.065 0.000 1.138 186 L HN 0.087 nan 8.230 nan 0.000 0.502 187 P HA 0.238 nan 4.420 nan 0.000 0.239 187 P C -1.839 175.614 177.300 0.255 0.000 1.880 187 P CA -0.148 63.089 63.100 0.229 0.000 1.088 187 P CB -0.399 31.450 31.700 0.250 0.000 1.721 188 Y N -3.127 117.209 120.300 0.060 0.000 2.393 188 Y HA 0.226 4.775 4.550 -0.003 0.000 0.320 188 Y C -0.306 175.194 175.900 -0.667 0.000 1.241 188 Y CA -1.832 56.162 58.100 -0.175 0.000 1.122 188 Y CB -0.395 38.019 38.460 -0.076 0.000 1.322 188 Y HN 0.002 nan 8.280 nan 0.000 0.441 189 C N 6.405 125.364 119.300 -0.569 0.000 1.849 189 C HA 0.023 4.481 4.460 -0.003 0.000 0.424 189 C C -1.045 173.653 174.990 -0.488 0.000 1.528 189 C CA -0.181 58.472 59.018 -0.608 0.000 1.490 189 C CB -0.502 27.165 27.740 -0.121 0.000 2.760 189 C HN 0.780 nan 8.230 nan 0.000 0.603 190 P HA 0.135 nan 4.420 nan 0.000 0.231 190 P C 1.213 178.428 177.300 -0.141 0.000 1.158 190 P CA 1.980 64.855 63.100 -0.375 0.000 0.763 190 P CB -0.322 31.113 31.700 -0.442 0.000 0.805 191 G N 0.287 109.007 108.800 -0.134 0.000 2.622 191 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.272 191 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.272 191 G C -0.261 174.631 174.900 -0.013 0.000 1.308 191 G CA -0.242 44.832 45.100 -0.043 0.000 0.919 191 G HN 0.445 nan 8.290 nan 0.000 0.565 192 K N 0.234 120.642 120.400 0.015 0.000 2.477 192 K HA 0.279 4.597 4.320 -0.003 0.000 0.275 192 K C 0.339 177.004 176.600 0.107 0.000 1.054 192 K CA 1.416 57.735 56.287 0.053 0.000 1.135 192 K CB -0.253 32.263 32.500 0.025 0.000 0.854 192 K HN 0.616 nan 8.250 nan 0.000 0.484 193 T N 3.971 118.586 114.554 0.101 0.000 2.940 193 T HA 0.563 4.912 4.350 -0.003 0.000 0.288 193 T C -1.390 173.319 174.700 0.014 0.000 1.045 193 T CA -0.818 61.311 62.100 0.049 0.000 1.018 193 T CB 1.125 69.967 68.868 -0.043 0.000 1.151 193 T HN 0.488 nan 8.240 nan 0.000 0.529 194 L N 1.497 122.599 121.223 -0.201 0.000 2.436 194 L HA 0.756 5.095 4.340 -0.003 0.000 0.268 194 L C -1.560 175.137 176.870 -0.287 0.000 0.974 194 L CA -0.639 53.948 54.840 -0.421 0.000 0.826 194 L CB 1.908 43.347 42.059 -1.033 0.000 1.291 194 L HN 0.432 nan 8.230 nan 0.000 0.406 195 V N 5.747 125.508 119.914 -0.254 0.000 2.334 195 V HA 0.431 4.549 4.120 -0.003 0.000 0.281 195 V C -0.436 175.540 176.094 -0.197 0.000 1.016 195 V CA -0.631 61.543 62.300 -0.210 0.000 0.832 195 V CB 1.755 33.455 31.823 -0.204 0.000 0.999 195 V HN 0.541 nan 8.190 nan 0.000 0.439 196 V N 5.210 125.029 119.914 -0.157 0.000 2.368 196 V HA 0.890 5.009 4.120 -0.003 0.000 0.266 196 V C 0.719 176.756 176.094 -0.096 0.000 1.045 196 V CA 0.611 62.840 62.300 -0.118 0.000 0.899 196 V CB 0.441 32.216 31.823 -0.080 0.000 1.006 196 V HN 1.183 nan 8.190 nan 0.000 0.470 197 G N 3.908 112.655 108.800 -0.088 0.000 2.334 197 G HA2 0.469 4.427 3.960 -0.003 0.000 0.566 197 G HA3 0.469 4.427 3.960 -0.003 0.000 0.566 197 G C -0.465 174.398 174.900 -0.061 0.000 1.413 197 G CA -0.141 44.920 45.100 -0.064 0.000 0.993 197 G HN 1.250 nan 8.290 nan 0.000 0.642 198 A N -0.049 122.759 122.820 -0.020 0.000 2.705 198 A HA 0.748 5.066 4.320 -0.003 0.000 0.294 198 A C 0.961 178.569 177.584 0.040 0.000 1.039 198 A CA 1.068 53.112 52.037 0.010 0.000 1.005 198 A CB -0.461 18.566 19.000 0.044 0.000 1.192 198 A HN 2.235 nan 8.150 nan 0.000 0.513 199 S N -0.732 114.976 115.700 0.014 0.000 2.681 199 S HA 0.401 4.869 4.470 -0.003 0.000 0.270 199 S C 1.153 175.812 174.600 0.098 0.000 1.209 199 S CA 0.114 58.333 58.200 0.031 0.000 0.988 199 S CB 0.182 63.329 63.200 -0.088 0.000 1.006 199 S HN 0.954 nan 8.310 nan 0.000 0.558 200 Y N 0.254 120.609 120.300 0.091 0.000 2.145 200 Y HA -0.039 4.509 4.550 -0.003 0.000 0.286 200 Y C 1.981 177.926 175.900 0.075 0.000 1.145 200 Y CA 1.277 59.413 58.100 0.060 0.000 1.148 200 Y CB -1.683 36.841 38.460 0.107 0.000 0.981 200 Y HN 0.297 nan 8.280 nan 0.000 0.507 201 V N 1.547 121.538 119.914 0.129 0.000 2.324 201 V HA -0.362 3.756 4.120 -0.003 0.000 0.250 201 V C 2.922 179.059 176.094 0.072 0.000 1.060 201 V CA 2.064 64.451 62.300 0.144 0.000 1.042 201 V CB -1.658 30.110 31.823 -0.091 0.000 0.650 201 V HN 0.704 nan 8.190 nan 0.000 0.450 202 A N -0.210 122.608 122.820 -0.005 0.000 1.841 202 A HA -0.202 4.116 4.320 -0.003 0.000 0.216 202 A C 2.211 179.773 177.584 -0.036 0.000 1.199 202 A CA 2.153 54.159 52.037 -0.052 0.000 0.621 202 A CB -0.684 18.277 19.000 -0.066 0.000 0.835 202 A HN 0.476 nan 8.150 nan 0.000 0.445 203 L N -0.727 120.510 121.223 0.023 0.000 1.989 203 L HA -0.253 4.085 4.340 -0.003 0.000 0.211 203 L C 2.685 179.608 176.870 0.088 0.000 1.071 203 L CA 1.982 56.855 54.840 0.056 0.000 0.749 203 L CB -0.794 41.321 42.059 0.093 0.000 0.890 203 L HN 0.511 nan 8.230 nan 0.000 0.431 204 E N -0.778 119.512 120.200 0.150 0.000 2.118 204 E HA -0.229 4.119 4.350 -0.003 0.000 0.195 204 E C 2.283 178.938 176.600 0.091 0.000 0.992 204 E CA 1.582 58.107 56.400 0.209 0.000 0.804 204 E CB -0.211 29.673 29.700 0.305 0.000 0.741 204 E HN 0.555 nan 8.360 nan 0.000 0.458 205 C N 0.554 119.790 119.300 -0.107 0.000 2.500 205 C HA 0.029 4.487 4.460 -0.003 0.000 0.279 205 C C 2.945 177.649 174.990 -0.476 0.000 1.288 205 C CA 0.598 59.278 59.018 -0.562 0.000 1.710 205 C CB -0.875 26.647 27.740 -0.363 0.000 2.052 205 C HN 0.535 nan 8.230 nan 0.000 0.488 206 A N 1.123 123.811 122.820 -0.221 0.000 1.917 206 A HA -0.028 4.290 4.320 -0.003 0.000 0.219 206 A C 2.316 179.850 177.584 -0.083 0.000 1.182 206 A CA 2.343 54.288 52.037 -0.153 0.000 0.633 206 A CB -1.404 17.522 19.000 -0.123 0.000 0.819 206 A HN 0.566 nan 8.150 nan 0.000 0.448 207 G N 0.205 108.998 108.800 -0.012 0.000 2.628 207 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.217 207 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.217 207 G C 1.382 176.403 174.900 0.201 0.000 1.240 207 G CA 1.629 46.809 45.100 0.133 0.000 0.792 207 G HN 0.909 nan 8.290 nan 0.000 0.593 208 F N 0.766 120.830 119.950 0.190 0.000 2.325 208 F HA 0.247 4.772 4.527 -0.003 0.000 0.299 208 F C 2.254 178.120 175.800 0.110 0.000 1.090 208 F CA 0.431 58.526 58.000 0.158 0.000 1.392 208 F CB -0.641 38.472 39.000 0.188 0.000 1.053 208 F HN 0.084 nan 8.300 nan 0.000 0.521 209 L N 1.133 122.413 121.223 0.096 0.000 1.970 209 L HA -0.181 4.157 4.340 -0.003 0.000 0.212 209 L C 3.058 179.998 176.870 0.116 0.000 1.071 209 L CA 1.451 56.372 54.840 0.134 0.000 0.751 209 L CB -1.371 40.666 42.059 -0.037 0.000 0.889 209 L HN 0.329 nan 8.230 nan 0.000 0.432 210 A N 0.560 123.423 122.820 0.070 0.000 1.903 210 A HA -0.230 4.088 4.320 -0.003 0.000 0.219 210 A C 2.322 179.955 177.584 0.082 0.000 1.191 210 A CA 2.080 54.161 52.037 0.072 0.000 0.638 210 A CB -1.525 17.522 19.000 0.078 0.000 0.823 210 A HN 0.508 nan 8.150 nan 0.000 0.451 211 G N -0.931 107.937 108.800 0.113 0.000 2.535 211 G HA2 -0.020 3.938 3.960 -0.003 0.000 0.218 211 G HA3 -0.020 3.938 3.960 -0.003 0.000 0.218 211 G C 1.020 175.938 174.900 0.030 0.000 1.122 211 G CA 1.004 46.156 45.100 0.087 0.000 0.769 211 G HN 0.438 nan 8.290 nan 0.000 0.549 212 I N -0.148 120.440 120.570 0.030 0.000 3.968 212 I HA 0.248 4.416 4.170 -0.003 0.000 0.328 212 I C 1.983 178.099 176.117 -0.002 0.000 1.290 212 I CA 0.723 61.969 61.300 -0.090 0.000 1.163 212 I CB -0.404 37.547 38.000 -0.082 0.000 1.024 212 I HN 0.322 nan 8.210 nan 0.000 0.413 213 G N 1.113 109.936 108.800 0.039 0.000 2.231 213 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.206 213 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.206 213 G C 0.367 175.298 174.900 0.051 0.000 0.996 213 G CA -0.394 44.733 45.100 0.046 0.000 0.645 213 G HN 0.259 nan 8.290 nan 0.000 0.498 214 L N 1.906 123.165 121.223 0.060 0.000 2.485 214 L HA 0.300 4.638 4.340 -0.003 0.000 0.275 214 L C 0.681 177.572 176.870 0.035 0.000 1.207 214 L CA -0.299 54.567 54.840 0.044 0.000 0.855 214 L CB 0.389 42.472 42.059 0.039 0.000 1.114 214 L HN 0.187 nan 8.230 nan 0.000 0.485 215 D N 2.761 123.178 120.400 0.028 0.000 2.382 215 D HA 0.173 4.811 4.640 -0.003 0.000 0.259 215 D C -0.903 175.425 176.300 0.046 0.000 1.224 215 D CA 0.010 54.029 54.000 0.031 0.000 0.894 215 D CB 0.967 41.777 40.800 0.017 0.000 1.127 215 D HN 0.116 nan 8.370 nan 0.000 0.487 216 V N 3.897 123.838 119.914 0.045 0.000 2.540 216 V HA 0.423 4.541 4.120 -0.003 0.000 0.302 216 V C 0.261 176.375 176.094 0.032 0.000 1.035 216 V CA -0.653 61.667 62.300 0.033 0.000 0.873 216 V CB 2.216 34.039 31.823 0.000 0.000 0.992 216 V HN 0.594 nan 8.190 nan 0.000 0.428 217 T N 3.316 117.881 114.554 0.018 0.000 2.887 217 T HA 0.684 5.032 4.350 -0.003 0.000 0.288 217 T C -0.763 173.826 174.700 -0.186 0.000 1.021 217 T CA -0.577 61.512 62.100 -0.019 0.000 1.000 217 T CB 2.103 71.064 68.868 0.155 0.000 1.034 217 T HN 0.321 nan 8.240 nan 0.000 0.467 218 V N 3.046 122.770 119.914 -0.315 0.000 2.444 218 V HA 0.484 4.603 4.120 -0.003 0.000 0.294 218 V C -0.418 175.486 176.094 -0.317 0.000 1.022 218 V CA -0.765 61.266 62.300 -0.448 0.000 0.850 218 V CB 1.593 32.873 31.823 -0.905 0.000 0.992 218 V HN 0.912 nan 8.190 nan 0.000 0.426 219 M N 6.168 125.643 119.600 -0.209 0.000 2.129 219 M HA 0.589 5.067 4.480 -0.003 0.000 0.348 219 M C -1.327 174.940 176.300 -0.056 0.000 1.116 219 M CA -0.184 55.058 55.300 -0.096 0.000 1.022 219 M CB 1.313 33.879 32.600 -0.057 0.000 1.599 219 M HN 0.433 nan 8.290 nan 0.000 0.449 220 V N 6.520 126.437 119.914 0.006 0.000 2.398 220 V HA 0.366 4.484 4.120 -0.003 0.000 0.286 220 V C 0.851 176.987 176.094 0.071 0.000 1.026 220 V CA -0.424 61.897 62.300 0.035 0.000 0.868 220 V CB 1.505 33.372 31.823 0.073 0.000 0.982 220 V HN 1.009 nan 8.190 nan 0.000 0.443 221 R N 3.381 123.909 120.500 0.046 0.000 2.092 221 R HA -0.080 4.258 4.340 -0.003 0.000 0.226 221 R C 1.611 177.940 176.300 0.048 0.000 1.140 221 R CA 2.276 58.401 56.100 0.042 0.000 0.910 221 R CB -0.036 30.278 30.300 0.022 0.000 0.822 221 R HN 0.826 nan 8.270 nan 0.000 0.433 222 S N 0.761 116.488 115.700 0.044 0.000 3.446 222 S HA 0.241 4.709 4.470 -0.003 0.000 0.177 222 S C 1.220 175.855 174.600 0.057 0.000 0.834 222 S CA -0.262 57.965 58.200 0.045 0.000 1.201 222 S CB -0.688 62.532 63.200 0.034 0.000 0.765 222 S HN 0.455 nan 8.310 nan 0.000 0.761 223 I N 0.050 120.653 120.570 0.054 0.000 2.970 223 I HA 0.541 4.709 4.170 -0.003 0.000 0.310 223 I C -0.835 175.327 176.117 0.076 0.000 1.010 223 I CA -1.057 60.279 61.300 0.060 0.000 1.228 223 I CB 0.407 38.439 38.000 0.053 0.000 1.433 223 I HN 0.367 nan 8.210 nan 0.000 0.573 224 L N 3.729 125.000 121.223 0.079 0.000 2.334 224 L HA 0.362 4.700 4.340 -0.003 0.000 0.277 224 L C 0.009 176.942 176.870 0.105 0.000 1.075 224 L CA -0.923 53.971 54.840 0.090 0.000 0.804 224 L CB 1.193 43.301 42.059 0.082 0.000 1.174 224 L HN 0.634 nan 8.230 nan 0.000 0.438 225 L N 2.792 124.093 121.223 0.129 0.000 3.887 225 L HA -0.241 4.097 4.340 -0.003 0.000 0.546 225 L C 0.635 177.728 176.870 0.372 0.000 1.196 225 L CA 0.242 55.234 54.840 0.253 0.000 0.777 225 L CB -1.431 40.672 42.059 0.074 0.000 1.346 225 L HN 0.749 nan 8.230 nan 0.000 0.810 226 R N 1.352 122.000 120.500 0.246 0.000 2.522 226 R HA 0.304 4.642 4.340 -0.003 0.000 0.284 226 R C 1.380 177.783 176.300 0.172 0.000 1.032 226 R CA 1.178 57.380 56.100 0.171 0.000 1.049 226 R CB 0.506 30.865 30.300 0.099 0.000 0.956 226 R HN 0.607 nan 8.270 nan 0.000 0.422 227 G N 3.234 112.097 108.800 0.104 0.000 2.232 227 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.226 227 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.226 227 G C -0.202 174.649 174.900 -0.081 0.000 0.996 227 G CA -0.213 44.874 45.100 -0.023 0.000 0.626 227 G HN 0.508 nan 8.290 nan 0.000 0.509 228 F N 1.755 121.777 119.950 0.120 0.000 2.408 228 F HA 0.518 5.043 4.527 -0.003 0.000 0.325 228 F C 0.795 176.658 175.800 0.104 0.000 1.082 228 F CA -0.566 57.535 58.000 0.169 0.000 1.032 228 F CB 0.735 39.868 39.000 0.222 0.000 1.259 228 F HN 0.010 nan 8.300 nan 0.000 0.503 229 D N 1.925 122.530 120.400 0.342 0.000 2.581 229 D HA -0.106 4.532 4.640 -0.003 0.000 0.238 229 D C 0.766 177.086 176.300 0.033 0.000 1.145 229 D CA 0.225 54.276 54.000 0.085 0.000 0.866 229 D CB 1.002 41.733 40.800 -0.114 0.000 1.151 229 D HN 0.453 nan 8.370 nan 0.000 0.500 230 Q N 3.124 122.928 119.800 0.006 0.000 2.119 230 Q HA -0.142 4.196 4.340 -0.003 0.000 0.201 230 Q C 1.305 177.250 176.000 -0.090 0.000 0.972 230 Q CA 1.035 56.828 55.803 -0.016 0.000 0.847 230 Q CB -0.198 28.537 28.738 -0.005 0.000 0.903 230 Q HN 0.657 nan 8.270 nan 0.000 0.433 231 D N -0.057 120.268 120.400 -0.125 0.000 2.104 231 D HA -0.153 4.485 4.640 -0.003 0.000 0.194 231 D C 1.740 177.883 176.300 -0.263 0.000 0.994 231 D CA 1.112 55.003 54.000 -0.182 0.000 0.830 231 D CB 0.118 40.800 40.800 -0.196 0.000 0.959 231 D HN 0.027 nan 8.370 nan 0.000 0.452 232 M N 0.549 119.962 119.600 -0.312 0.000 2.108 232 M HA -0.109 4.369 4.480 -0.003 0.000 0.261 232 M C 2.372 178.396 176.300 -0.459 0.000 1.066 232 M CA 1.414 56.431 55.300 -0.473 0.000 1.107 232 M CB -1.538 30.642 32.600 -0.699 0.000 1.356 232 M HN 0.137 nan 8.290 nan 0.000 0.406 233 A N 1.176 123.802 122.820 -0.324 0.000 1.851 233 A HA -0.221 4.097 4.320 -0.003 0.000 0.216 233 A C 1.992 179.473 177.584 -0.171 0.000 1.195 233 A CA 2.077 53.980 52.037 -0.223 0.000 0.622 233 A CB -0.935 18.013 19.000 -0.088 0.000 0.831 233 A HN 0.529 nan 8.150 nan 0.000 0.444 234 N N 0.450 119.062 118.700 -0.147 0.000 2.060 234 N HA -0.206 4.532 4.740 -0.003 0.000 0.195 234 N C 1.550 176.961 175.510 -0.164 0.000 1.028 234 N CA 1.864 54.834 53.050 -0.132 0.000 0.861 234 N CB -0.522 37.892 38.487 -0.121 0.000 1.029 234 N HN 0.615 nan 8.380 nan 0.000 0.428 235 K N 0.684 120.961 120.400 -0.205 0.000 2.103 235 K HA -0.055 4.263 4.320 -0.003 0.000 0.207 235 K C 2.145 178.646 176.600 -0.167 0.000 1.048 235 K CA 0.904 57.070 56.287 -0.202 0.000 0.930 235 K CB -0.186 32.150 32.500 -0.273 0.000 0.716 235 K HN 0.283 nan 8.250 nan 0.000 0.444 236 I N 0.576 121.037 120.570 -0.182 0.000 2.252 236 I HA -0.151 4.017 4.170 -0.003 0.000 0.245 236 I C 2.585 178.660 176.117 -0.069 0.000 1.102 236 I CA 1.375 62.606 61.300 -0.116 0.000 1.385 236 I CB -1.031 36.895 38.000 -0.124 0.000 1.064 236 I HN 0.243 nan 8.210 nan 0.000 0.414 237 G N 0.798 109.532 108.800 -0.110 0.000 2.433 237 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.216 237 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.216 237 G C 1.509 176.211 174.900 -0.330 0.000 1.186 237 G CA 0.502 45.477 45.100 -0.208 0.000 0.779 237 G HN 0.394 nan 8.290 nan 0.000 0.543 238 E N -0.480 119.573 120.200 -0.245 0.000 2.130 238 E HA -0.232 4.116 4.350 -0.003 0.000 0.196 238 E C 2.142 178.626 176.600 -0.195 0.000 0.998 238 E CA 1.055 57.320 56.400 -0.226 0.000 0.806 238 E CB -0.302 29.302 29.700 -0.159 0.000 0.738 238 E HN 0.609 nan 8.360 nan 0.000 0.459 239 H N 0.243 119.156 119.070 -0.262 0.000 2.389 239 H HA -0.032 4.522 4.556 -0.003 0.000 0.299 239 H C 2.154 177.267 175.328 -0.358 0.000 1.081 239 H CA 1.079 56.925 56.048 -0.336 0.000 1.345 239 H CB 0.109 29.702 29.762 -0.281 0.000 1.393 239 H HN 0.150 nan 8.280 nan 0.000 0.520 240 M N 0.374 119.893 119.600 -0.134 0.000 2.080 240 M HA -0.190 4.288 4.480 -0.003 0.000 0.260 240 M C 2.427 178.656 176.300 -0.118 0.000 1.068 240 M CA 1.927 57.195 55.300 -0.053 0.000 1.109 240 M CB -0.376 32.310 32.600 0.143 0.000 1.342 240 M HN 0.310 nan 8.290 nan 0.000 0.405 241 E N 0.815 120.832 120.200 -0.306 0.000 2.038 241 E HA -0.226 4.122 4.350 -0.003 0.000 0.195 241 E C 1.655 178.177 176.600 -0.130 0.000 1.000 241 E CA 1.639 57.890 56.400 -0.248 0.000 0.803 241 E CB 0.003 29.473 29.700 -0.383 0.000 0.750 241 E HN 0.475 nan 8.360 nan 0.000 0.448 242 E N -0.750 119.343 120.200 -0.178 0.000 2.267 242 E HA -0.170 4.178 4.350 -0.003 0.000 0.197 242 E C 0.577 177.228 176.600 0.086 0.000 0.998 242 E CA 0.919 57.267 56.400 -0.087 0.000 0.830 242 E CB -0.111 29.508 29.700 -0.136 0.000 0.751 242 E HN 0.545 nan 8.360 nan 0.000 0.491 243 H N -1.489 117.451 119.070 -0.217 0.000 2.490 243 H HA 0.269 4.823 4.556 -0.003 0.000 0.285 243 H C 0.845 176.124 175.328 -0.082 0.000 1.127 243 H CA -0.235 55.702 56.048 -0.184 0.000 0.993 243 H CB 0.856 30.448 29.762 -0.284 0.000 1.653 243 H HN 0.286 nan 8.280 nan 0.000 0.557 244 G N 1.141 109.981 108.800 0.065 0.000 2.349 244 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.213 244 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.213 244 G C 0.299 175.251 174.900 0.086 0.000 1.044 244 G CA -0.383 44.752 45.100 0.058 0.000 0.633 244 G HN 0.288 nan 8.290 nan 0.000 0.506 245 I N 1.999 122.648 120.570 0.132 0.000 2.648 245 I HA 0.264 4.432 4.170 -0.003 0.000 0.284 245 I C 0.661 176.953 176.117 0.292 0.000 1.153 245 I CA 0.359 61.782 61.300 0.205 0.000 1.426 245 I CB 0.853 39.039 38.000 0.311 0.000 1.381 245 I HN 0.033 nan 8.210 nan 0.000 0.571 246 K N 6.200 126.737 120.400 0.228 0.000 2.159 246 K HA 0.564 4.882 4.320 -0.003 0.000 0.266 246 K C -1.196 175.571 176.600 0.278 0.000 0.975 246 K CA -0.376 56.058 56.287 0.244 0.000 0.865 246 K CB 1.402 33.969 32.500 0.112 0.000 1.087 246 K HN 0.320 nan 8.250 nan 0.000 0.446 247 F N 3.070 123.010 119.950 -0.017 0.000 2.520 247 F HA 0.498 5.023 4.527 -0.003 0.000 0.322 247 F C 0.045 175.824 175.800 -0.035 0.000 1.103 247 F CA -1.106 56.882 58.000 -0.021 0.000 0.926 247 F CB 1.497 40.486 39.000 -0.018 0.000 1.154 247 F HN 0.150 nan 8.300 nan 0.000 0.453 248 I N 4.469 125.077 120.570 0.064 0.000 2.410 248 I HA 0.405 4.573 4.170 -0.003 0.000 0.286 248 I C -0.660 175.493 176.117 0.060 0.000 1.009 248 I CA -0.886 60.401 61.300 -0.022 0.000 1.111 248 I CB 1.241 39.152 38.000 -0.148 0.000 1.262 248 I HN 0.445 nan 8.210 nan 0.000 0.443 249 R N 4.935 125.502 120.500 0.112 0.000 2.474 249 R HA 0.440 4.779 4.340 -0.003 0.000 0.295 249 R C -0.380 176.094 176.300 0.290 0.000 0.980 249 R CA -0.724 55.482 56.100 0.177 0.000 0.934 249 R CB 1.194 31.581 30.300 0.145 0.000 1.101 249 R HN 0.616 nan 8.270 nan 0.000 0.469 250 Q N 0.742 120.679 119.800 0.229 0.000 2.459 250 Q HA -0.200 4.138 4.340 -0.003 0.000 0.314 250 Q C -1.393 174.720 176.000 0.188 0.000 1.432 250 Q CA 0.731 56.639 55.803 0.174 0.000 0.823 250 Q CB -1.351 27.459 28.738 0.120 0.000 1.124 250 Q HN 0.429 nan 8.270 nan 0.000 0.392 251 F N -0.459 119.496 119.950 0.008 0.000 2.651 251 F HA 0.473 4.999 4.527 -0.003 0.000 0.329 251 F C -0.185 175.611 175.800 -0.006 0.000 1.186 251 F CA -0.949 57.053 58.000 0.004 0.000 1.046 251 F CB 1.654 40.658 39.000 0.007 0.000 1.296 251 F HN -0.022 nan 8.300 nan 0.000 0.497 252 V N 2.116 122.060 119.914 0.050 0.000 2.581 252 V HA 0.769 4.887 4.120 -0.003 0.000 0.303 252 V C -2.786 173.342 176.094 0.056 0.000 1.041 252 V CA -2.783 59.543 62.300 0.043 0.000 0.907 252 V CB 1.711 33.536 31.823 0.002 0.000 0.994 252 V HN 0.418 nan 8.190 nan 0.000 0.442 253 P HA 0.481 nan 4.420 nan 0.000 0.274 253 P C 0.190 177.514 177.300 0.040 0.000 1.246 253 P CA -0.205 62.929 63.100 0.057 0.000 0.795 253 P CB 0.689 32.412 31.700 0.038 0.000 1.006 254 I N -1.600 118.994 120.570 0.041 0.000 4.456 254 I HA 0.390 4.558 4.170 -0.003 0.000 0.329 254 I C 0.573 176.710 176.117 0.033 0.000 1.313 254 I CA 0.205 61.523 61.300 0.029 0.000 1.205 254 I CB 0.097 38.108 38.000 0.018 0.000 1.179 254 I HN 0.174 nan 8.210 nan 0.000 0.419 255 K N 1.200 121.624 120.400 0.040 0.000 2.572 255 K HA 0.634 4.952 4.320 -0.003 0.000 0.263 255 K C -1.973 174.651 176.600 0.039 0.000 0.932 255 K CA -0.577 55.734 56.287 0.040 0.000 0.838 255 K CB 2.762 35.279 32.500 0.027 0.000 1.366 255 K HN -0.169 nan 8.250 nan 0.000 0.425 256 V N 3.319 123.264 119.914 0.052 0.000 2.407 256 V HA 0.369 4.487 4.120 -0.003 0.000 0.291 256 V C -0.890 175.146 176.094 -0.096 0.000 1.018 256 V CA -0.588 61.731 62.300 0.030 0.000 0.842 256 V CB 1.278 33.170 31.823 0.115 0.000 0.996 256 V HN 0.831 nan 8.190 nan 0.000 0.426 257 E N 4.337 124.424 120.200 -0.188 0.000 2.165 257 E HA 0.398 4.746 4.350 -0.003 0.000 0.266 257 E C -0.459 175.889 176.600 -0.420 0.000 0.889 257 E CA -0.743 55.447 56.400 -0.350 0.000 0.756 257 E CB 1.694 31.290 29.700 -0.173 0.000 1.131 257 E HN 0.687 nan 8.360 nan 0.000 0.411 258 Q N 5.281 124.646 119.800 -0.725 0.000 2.283 258 Q HA 0.031 4.369 4.340 -0.003 0.000 0.269 258 Q C 0.455 176.334 176.000 -0.202 0.000 1.187 258 Q CA -0.111 55.431 55.803 -0.436 0.000 0.922 258 Q CB 0.425 28.909 28.738 -0.424 0.000 1.323 258 Q HN 0.726 nan 8.270 nan 0.000 0.432 259 I N 2.859 123.353 120.570 -0.127 0.000 3.564 259 I HA 0.095 4.264 4.170 -0.003 0.000 0.294 259 I C 0.280 176.362 176.117 -0.058 0.000 1.289 259 I CA 1.014 62.266 61.300 -0.080 0.000 1.325 259 I CB -0.928 37.036 38.000 -0.060 0.000 1.039 259 I HN 0.758 nan 8.210 nan 0.000 0.474 260 E N -0.294 119.873 120.200 -0.054 0.000 2.720 260 E HA 0.378 4.726 4.350 -0.003 0.000 0.298 260 E C -1.662 174.923 176.600 -0.025 0.000 1.150 260 E CA -0.285 56.094 56.400 -0.035 0.000 0.921 260 E CB 1.037 30.717 29.700 -0.034 0.000 1.164 260 E HN 0.001 nan 8.360 nan 0.000 0.447 261 A N 1.519 124.329 122.820 -0.017 0.000 2.269 261 A HA 1.024 5.343 4.320 -0.003 0.000 0.319 261 A C 0.312 177.863 177.584 -0.056 0.000 1.110 261 A CA 0.404 52.432 52.037 -0.016 0.000 0.847 261 A CB 1.397 20.400 19.000 0.004 0.000 1.161 261 A HN 0.912 nan 8.150 nan 0.000 0.497 262 G N -1.294 107.444 108.800 -0.103 0.000 2.337 262 G HA2 0.489 4.447 3.960 -0.003 0.000 0.298 262 G HA3 0.489 4.447 3.960 -0.003 0.000 0.298 262 G C -0.628 174.056 174.900 -0.361 0.000 1.335 262 G CA 0.058 45.057 45.100 -0.168 0.000 0.875 262 G HN 1.514 nan 8.290 nan 0.000 0.579 263 T N 0.512 114.802 114.554 -0.441 0.000 3.336 263 T HA 0.695 5.043 4.350 -0.003 0.000 0.384 263 T C -2.073 172.332 174.700 -0.492 0.000 1.704 263 T CA -1.117 60.415 62.100 -0.946 0.000 1.334 263 T CB 1.492 69.927 68.868 -0.721 0.000 1.131 263 T HN 0.560 nan 8.240 nan 0.000 0.684 264 P HA 0.601 nan 4.420 nan 0.000 0.301 264 P C 0.442 177.650 177.300 -0.155 0.000 1.309 264 P CA -0.336 62.599 63.100 -0.276 0.000 0.782 264 P CB 1.335 33.100 31.700 0.108 0.000 1.282 265 G N -0.490 108.263 108.800 -0.079 0.000 2.773 265 G HA2 0.500 4.458 3.960 -0.003 0.000 0.186 265 G HA3 0.500 4.458 3.960 -0.003 0.000 0.186 265 G C -0.750 174.142 174.900 -0.014 0.000 1.411 265 G CA -0.558 44.515 45.100 -0.045 0.000 1.054 265 G HN 0.659 nan 8.290 nan 0.000 0.579 266 R N -1.337 119.156 120.500 -0.012 0.000 2.744 266 R HA 0.691 5.029 4.340 -0.003 0.000 0.279 266 R C -1.689 174.606 176.300 -0.008 0.000 0.977 266 R CA -0.574 55.522 56.100 -0.007 0.000 0.906 266 R CB 1.443 31.728 30.300 -0.025 0.000 1.197 266 R HN 0.380 nan 8.270 nan 0.000 0.463 267 L N 2.550 123.783 121.223 0.017 0.000 2.434 267 L HA 0.576 4.914 4.340 -0.003 0.000 0.260 267 L C -0.743 176.146 176.870 0.030 0.000 0.983 267 L CA -0.926 53.912 54.840 -0.002 0.000 0.820 267 L CB 2.340 44.416 42.059 0.028 0.000 1.361 267 L HN 0.564 nan 8.230 nan 0.000 0.410 268 R N 1.617 122.111 120.500 -0.010 0.000 2.295 268 R HA 0.721 5.059 4.340 -0.003 0.000 0.324 268 R C -1.721 174.604 176.300 0.042 0.000 0.968 268 R CA -0.461 55.652 56.100 0.021 0.000 0.837 268 R CB 1.538 31.828 30.300 -0.018 0.000 1.133 268 R HN 0.465 nan 8.270 nan 0.000 0.450 269 V N 6.068 126.044 119.914 0.104 0.000 2.384 269 V HA 0.286 4.404 4.120 -0.003 0.000 0.287 269 V C 0.021 176.168 176.094 0.088 0.000 1.020 269 V CA -0.821 61.529 62.300 0.083 0.000 0.850 269 V CB 1.469 33.329 31.823 0.062 0.000 0.987 269 V HN 0.622 nan 8.190 nan 0.000 0.436 270 V N 2.479 122.433 119.914 0.067 0.000 2.472 270 V HA 1.025 5.143 4.120 -0.003 0.000 0.290 270 V C 0.061 176.215 176.094 0.099 0.000 1.037 270 V CA -0.365 61.982 62.300 0.078 0.000 0.908 270 V CB 1.263 33.118 31.823 0.053 0.000 0.985 270 V HN 1.118 nan 8.190 nan 0.000 0.454 271 A N 3.906 126.819 122.820 0.155 0.000 2.475 271 A HA 0.815 5.133 4.320 -0.003 0.000 0.301 271 A C -0.766 176.917 177.584 0.165 0.000 1.059 271 A CA -0.806 51.350 52.037 0.199 0.000 0.710 271 A CB 2.095 21.299 19.000 0.340 0.000 1.288 271 A HN 1.185 nan 8.150 nan 0.000 0.408 272 Q N 1.165 120.952 119.800 -0.022 0.000 2.348 272 Q HA 0.541 4.879 4.340 -0.003 0.000 0.265 272 Q C 0.132 175.796 176.000 -0.560 0.000 0.998 272 Q CA -0.078 55.598 55.803 -0.211 0.000 0.831 272 Q CB 1.360 30.024 28.738 -0.123 0.000 1.251 272 Q HN 1.176 nan 8.270 nan 0.000 0.456 273 S N 2.611 117.690 115.700 -1.034 0.000 2.560 273 S HA 0.018 4.486 4.470 -0.003 0.000 0.276 273 S C 0.343 174.647 174.600 -0.493 0.000 1.350 273 S CA 0.467 57.918 58.200 -1.248 0.000 1.024 273 S CB 0.759 63.426 63.200 -0.888 0.000 0.864 273 S HN 0.743 nan 8.310 nan 0.000 0.536 274 T N 1.929 116.284 114.554 -0.331 0.000 3.060 274 T HA 0.116 4.464 4.350 -0.003 0.000 0.249 274 T C 0.938 175.575 174.700 -0.105 0.000 1.079 274 T CA 0.550 62.553 62.100 -0.161 0.000 1.013 274 T CB -0.466 68.348 68.868 -0.090 0.000 0.975 274 T HN 0.881 nan 8.240 nan 0.000 0.518 275 N N 0.473 119.108 118.700 -0.108 0.000 2.143 275 N HA 0.104 4.842 4.740 -0.003 0.000 0.222 275 N C 0.227 175.706 175.510 -0.053 0.000 1.264 275 N CA -0.304 52.712 53.050 -0.057 0.000 0.897 275 N CB 0.594 39.066 38.487 -0.025 0.000 1.092 275 N HN 0.283 nan 8.380 nan 0.000 0.516 276 S N -0.406 115.245 115.700 -0.081 0.000 2.840 276 S HA 0.397 4.865 4.470 -0.003 0.000 0.307 276 S C 0.023 174.579 174.600 -0.074 0.000 1.180 276 S CA -0.662 57.505 58.200 -0.056 0.000 0.846 276 S CB 1.132 64.317 63.200 -0.025 0.000 1.233 276 S HN 0.159 nan 8.310 nan 0.000 0.548 277 E N -0.254 119.919 120.200 -0.044 0.000 2.479 277 E HA 0.226 4.574 4.350 -0.003 0.000 0.193 277 E C 0.383 176.964 176.600 -0.030 0.000 1.049 277 E CA -0.262 56.115 56.400 -0.039 0.000 0.870 277 E CB -0.023 29.666 29.700 -0.019 0.000 0.944 277 E HN 0.673 nan 8.360 nan 0.000 0.492 278 E N 1.013 121.199 120.200 -0.023 0.000 2.436 278 E HA 0.068 4.417 4.350 -0.003 0.000 0.262 278 E C -0.478 176.145 176.600 0.038 0.000 1.063 278 E CA 0.091 56.513 56.400 0.036 0.000 0.944 278 E CB 0.537 30.303 29.700 0.111 0.000 0.950 278 E HN 0.166 nan 8.360 nan 0.000 0.444 279 I N 5.018 125.657 120.570 0.116 0.000 2.656 279 I HA 0.322 4.490 4.170 -0.003 0.000 0.292 279 I C -0.242 175.992 176.117 0.196 0.000 1.144 279 I CA -0.671 60.711 61.300 0.137 0.000 1.038 279 I CB 1.680 39.718 38.000 0.064 0.000 1.244 279 I HN 0.567 nan 8.210 nan 0.000 0.420 280 I N 2.935 123.658 120.570 0.254 0.000 2.934 280 I HA 0.728 4.896 4.170 -0.003 0.000 0.306 280 I C -1.070 175.111 176.117 0.106 0.000 1.110 280 I CA -0.613 60.778 61.300 0.152 0.000 1.019 280 I CB 2.679 40.726 38.000 0.078 0.000 1.227 280 I HN 0.622 nan 8.210 nan 0.000 0.434 281 E N 2.610 122.845 120.200 0.059 0.000 2.292 281 E HA 0.783 5.131 4.350 -0.003 0.000 0.272 281 E C -1.217 175.405 176.600 0.036 0.000 0.881 281 E CA -0.988 55.445 56.400 0.055 0.000 0.754 281 E CB 2.362 32.083 29.700 0.035 0.000 1.201 281 E HN 1.016 nan 8.360 nan 0.000 0.425 282 G N 1.733 110.580 108.800 0.077 0.000 2.690 282 G HA2 0.503 4.461 3.960 -0.003 0.000 0.293 282 G HA3 0.503 4.461 3.960 -0.003 0.000 0.293 282 G C -1.478 173.436 174.900 0.024 0.000 1.399 282 G CA -0.783 44.322 45.100 0.008 0.000 0.890 282 G HN 0.420 nan 8.290 nan 0.000 0.485 283 E N -0.276 119.827 120.200 -0.162 0.000 2.187 283 E HA 0.658 5.006 4.350 -0.003 0.000 0.268 283 E C -1.453 175.003 176.600 -0.240 0.000 0.896 283 E CA -0.392 55.963 56.400 -0.076 0.000 0.766 283 E CB 1.999 31.654 29.700 -0.076 0.000 1.142 283 E HN 0.447 nan 8.360 nan 0.000 0.408 284 Y N 0.221 120.504 120.300 -0.028 0.000 2.609 284 Y HA 0.333 4.882 4.550 -0.003 0.000 0.342 284 Y C 0.865 176.754 175.900 -0.020 0.000 1.058 284 Y CA -0.958 57.127 58.100 -0.026 0.000 1.055 284 Y CB 1.553 39.996 38.460 -0.027 0.000 1.292 284 Y HN 0.445 nan 8.280 nan 0.000 0.476 285 N N -0.704 118.083 118.700 0.145 0.000 2.376 285 N HA 0.051 4.789 4.740 -0.003 0.000 0.177 285 N C -0.522 175.045 175.510 0.096 0.000 1.024 285 N CA 0.913 54.014 53.050 0.085 0.000 0.893 285 N CB 0.350 38.867 38.487 0.050 0.000 0.980 285 N HN 0.490 nan 8.380 nan 0.000 0.439 286 T N 0.089 114.697 114.554 0.089 0.000 2.883 286 T HA 0.499 4.847 4.350 -0.003 0.000 0.301 286 T C -1.089 173.608 174.700 -0.004 0.000 1.158 286 T CA -0.604 61.525 62.100 0.049 0.000 1.007 286 T CB 3.037 71.903 68.868 -0.003 0.000 1.186 286 T HN -0.340 nan 8.240 nan 0.000 0.499 287 V N 2.470 122.374 119.914 -0.015 0.000 2.532 287 V HA 0.519 4.637 4.120 -0.003 0.000 0.294 287 V C -0.499 175.562 176.094 -0.055 0.000 1.036 287 V CA -0.914 61.340 62.300 -0.077 0.000 0.876 287 V CB 1.229 33.014 31.823 -0.063 0.000 1.012 287 V HN 0.992 nan 8.190 nan 0.000 0.432 288 M N 5.054 124.594 119.600 -0.100 0.000 2.404 288 M HA 0.837 5.315 4.480 -0.003 0.000 0.338 288 M C -1.577 174.659 176.300 -0.108 0.000 1.150 288 M CA -0.270 54.971 55.300 -0.097 0.000 1.016 288 M CB 1.863 34.384 32.600 -0.132 0.000 1.672 288 M HN 0.406 nan 8.290 nan 0.000 0.448 289 L N 3.776 124.935 121.223 -0.107 0.000 2.309 289 L HA 0.833 5.171 4.340 -0.003 0.000 0.282 289 L C -0.226 176.552 176.870 -0.155 0.000 1.036 289 L CA -0.636 54.134 54.840 -0.117 0.000 0.806 289 L CB 1.955 43.952 42.059 -0.103 0.000 1.220 289 L HN 1.030 nan 8.230 nan 0.000 0.429 290 A N 4.122 126.865 122.820 -0.129 0.000 3.300 290 A HA 0.476 4.794 4.320 -0.003 0.000 0.300 290 A C -0.100 177.422 177.584 -0.103 0.000 1.099 290 A CA -0.288 51.673 52.037 -0.127 0.000 0.846 290 A CB -0.117 18.812 19.000 -0.119 0.000 1.255 290 A HN 0.667 nan 8.150 nan 0.000 0.519 291 I N -2.828 117.685 120.570 -0.095 0.000 4.009 291 I HA 0.673 4.841 4.170 -0.003 0.000 0.331 291 I C 0.552 176.636 176.117 -0.054 0.000 1.462 291 I CA -0.490 60.773 61.300 -0.061 0.000 1.117 291 I CB 0.289 38.267 38.000 -0.037 0.000 1.091 291 I HN 0.782 nan 8.210 nan 0.000 0.410 292 G N 1.254 110.008 108.800 -0.077 0.000 2.359 292 G HA2 0.397 4.355 3.960 -0.003 0.000 0.314 292 G HA3 0.397 4.355 3.960 -0.003 0.000 0.314 292 G C -1.544 173.316 174.900 -0.067 0.000 1.364 292 G CA -0.821 44.242 45.100 -0.062 0.000 0.978 292 G HN 0.587 nan 8.290 nan 0.000 0.615 293 R N -0.114 120.358 120.500 -0.047 0.000 2.651 293 R HA 0.704 5.042 4.340 -0.003 0.000 0.278 293 R C -1.866 174.430 176.300 -0.007 0.000 1.010 293 R CA -1.032 55.050 56.100 -0.031 0.000 0.896 293 R CB 2.411 32.691 30.300 -0.033 0.000 1.211 293 R HN 0.373 nan 8.270 nan 0.000 0.456 294 D N 1.935 122.341 120.400 0.009 0.000 2.217 294 D HA 0.312 4.950 4.640 -0.003 0.000 0.243 294 D C -0.017 176.299 176.300 0.026 0.000 1.054 294 D CA -0.383 53.629 54.000 0.020 0.000 0.838 294 D CB 2.017 42.836 40.800 0.032 0.000 1.162 294 D HN 0.724 nan 8.370 nan 0.000 0.472 295 A N 1.340 124.173 122.820 0.022 0.000 2.531 295 A HA 0.050 4.368 4.320 -0.003 0.000 0.236 295 A C 0.526 178.128 177.584 0.031 0.000 1.062 295 A CA -0.122 51.928 52.037 0.022 0.000 0.760 295 A CB 0.117 19.126 19.000 0.014 0.000 0.995 295 A HN 0.751 nan 8.150 nan 0.000 0.501 296 C N 2.662 121.980 119.300 0.031 0.000 2.687 296 C HA 0.322 4.780 4.460 -0.003 0.000 0.490 296 C C 1.832 176.840 174.990 0.030 0.000 1.265 296 C CA 0.307 59.349 59.018 0.040 0.000 1.569 296 C CB -2.097 25.666 27.740 0.039 0.000 2.080 296 C HN 0.937 nan 8.230 nan 0.000 0.618 297 T N -2.990 111.583 114.554 0.031 0.000 3.023 297 T HA 0.083 4.431 4.350 -0.003 0.000 0.253 297 T C 1.580 176.304 174.700 0.039 0.000 1.038 297 T CA 0.041 62.157 62.100 0.027 0.000 0.962 297 T CB -0.087 68.792 68.868 0.018 0.000 1.018 297 T HN 0.518 nan 8.240 nan 0.000 0.521 298 R N 1.251 121.779 120.500 0.047 0.000 2.240 298 R HA 0.220 4.558 4.340 -0.003 0.000 0.203 298 R C 0.805 177.142 176.300 0.061 0.000 1.011 298 R CA 0.622 56.750 56.100 0.047 0.000 1.007 298 R CB 0.048 30.373 30.300 0.040 0.000 0.911 298 R HN 0.310 nan 8.270 nan 0.000 0.468 299 K N 0.948 121.403 120.400 0.092 0.000 3.045 299 K HA 0.215 4.533 4.320 -0.003 0.000 0.211 299 K C 0.557 177.265 176.600 0.180 0.000 1.141 299 K CA -0.032 56.327 56.287 0.121 0.000 1.036 299 K CB 0.767 33.349 32.500 0.136 0.000 0.851 299 K HN 0.184 nan 8.250 nan 0.000 0.462 300 I N -4.932 115.707 120.570 0.115 0.000 4.327 300 I HA 0.377 4.545 4.170 -0.003 0.000 0.331 300 I C 0.797 176.966 176.117 0.087 0.000 1.348 300 I CA -0.287 61.063 61.300 0.084 0.000 1.152 300 I CB 1.092 39.078 38.000 -0.022 0.000 1.151 300 I HN 0.209 nan 8.210 nan 0.000 0.410 301 G N 2.325 111.192 108.800 0.112 0.000 2.138 301 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.193 301 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.193 301 G C 0.548 175.532 174.900 0.140 0.000 0.998 301 G CA 0.142 45.325 45.100 0.138 0.000 0.668 301 G HN 0.317 nan 8.290 nan 0.000 0.516 302 L N -0.057 121.232 121.223 0.110 0.000 2.450 302 L HA -0.095 4.244 4.340 -0.003 0.000 0.225 302 L C 2.565 179.432 176.870 -0.006 0.000 1.145 302 L CA 1.990 56.863 54.840 0.055 0.000 0.801 302 L CB -0.272 41.810 42.059 0.038 0.000 0.924 302 L HN 0.508 nan 8.230 nan 0.000 0.447 303 E N -1.329 118.875 120.200 0.007 0.000 2.102 303 E HA -0.129 4.219 4.350 -0.003 0.000 0.190 303 E C 1.996 178.581 176.600 -0.025 0.000 0.971 303 E CA 1.094 57.487 56.400 -0.012 0.000 0.821 303 E CB -0.752 28.949 29.700 0.001 0.000 0.777 303 E HN 0.243 nan 8.360 nan 0.000 0.460 304 T N -0.959 113.590 114.554 -0.009 0.000 3.139 304 T HA -0.013 4.335 4.350 -0.003 0.000 0.267 304 T C 1.263 175.918 174.700 -0.076 0.000 1.164 304 T CA 0.859 62.950 62.100 -0.015 0.000 1.075 304 T CB -0.160 68.724 68.868 0.025 0.000 0.904 304 T HN 0.078 nan 8.240 nan 0.000 0.540 305 V N -1.120 118.709 119.914 -0.142 0.000 3.380 305 V HA 0.530 4.648 4.120 -0.003 0.000 0.277 305 V C 1.446 177.417 176.094 -0.205 0.000 1.590 305 V CA 0.515 62.659 62.300 -0.260 0.000 1.019 305 V CB 0.466 31.897 31.823 -0.654 0.000 0.828 305 V HN 0.702 nan 8.190 nan 0.000 0.427 306 G N 0.436 109.151 108.800 -0.142 0.000 2.148 306 G HA2 -0.176 3.783 3.960 -0.003 0.000 0.203 306 G HA3 -0.176 3.783 3.960 -0.003 0.000 0.203 306 G C 0.124 174.954 174.900 -0.116 0.000 0.993 306 G CA 0.163 45.199 45.100 -0.107 0.000 0.661 306 G HN 0.578 nan 8.290 nan 0.000 0.518 307 V N 1.805 121.640 119.914 -0.131 0.000 2.455 307 V HA 0.420 4.538 4.120 -0.003 0.000 0.273 307 V C 0.335 176.391 176.094 -0.063 0.000 1.045 307 V CA -0.300 61.934 62.300 -0.110 0.000 0.976 307 V CB 1.273 33.032 31.823 -0.107 0.000 0.993 307 V HN 0.184 nan 8.190 nan 0.000 0.475 308 K N 6.990 127.356 120.400 -0.056 0.000 2.248 308 K HA 0.454 4.773 4.320 -0.003 0.000 0.281 308 K C -0.100 176.482 176.600 -0.030 0.000 1.054 308 K CA -0.053 56.213 56.287 -0.036 0.000 0.903 308 K CB 1.318 33.799 32.500 -0.032 0.000 1.077 308 K HN 0.748 nan 8.250 nan 0.000 0.474 309 I N -0.826 119.732 120.570 -0.020 0.000 3.654 309 I HA 0.465 4.633 4.170 -0.003 0.000 0.278 309 I C 0.015 176.125 176.117 -0.013 0.000 1.193 309 I CA -0.942 60.349 61.300 -0.016 0.000 1.087 309 I CB 1.359 39.355 38.000 -0.008 0.000 1.372 309 I HN 0.209 nan 8.210 nan 0.000 0.507 310 N N 1.689 120.382 118.700 -0.011 0.000 2.817 310 N HA 0.137 4.875 4.740 -0.003 0.000 0.234 310 N C 0.471 175.978 175.510 -0.005 0.000 1.066 310 N CA -0.096 52.949 53.050 -0.009 0.000 0.926 310 N CB 0.513 38.993 38.487 -0.012 0.000 1.176 310 N HN 0.611 nan 8.380 nan 0.000 0.506 311 E N 1.241 121.439 120.200 -0.003 0.000 2.219 311 E HA -0.247 4.101 4.350 -0.003 0.000 0.198 311 E C 1.059 177.660 176.600 0.002 0.000 0.998 311 E CA 1.053 57.453 56.400 0.001 0.000 0.818 311 E CB 0.379 30.079 29.700 0.000 0.000 0.741 311 E HN 0.480 nan 8.360 nan 0.000 0.477 312 K N 0.615 121.015 120.400 -0.001 0.000 1.973 312 K HA -0.118 4.200 4.320 -0.003 0.000 0.210 312 K C 2.185 178.786 176.600 0.001 0.000 1.045 312 K CA 2.490 58.777 56.287 -0.000 0.000 0.937 312 K CB -0.875 31.623 32.500 -0.003 0.000 0.721 312 K HN 0.192 nan 8.250 nan 0.000 0.438 313 T N -4.414 110.139 114.554 -0.001 0.000 2.939 313 T HA 0.272 4.620 4.350 -0.003 0.000 0.254 313 T C 1.620 176.321 174.700 0.002 0.000 1.041 313 T CA 1.145 63.245 62.100 -0.001 0.000 1.142 313 T CB 0.070 68.935 68.868 -0.006 0.000 0.874 313 T HN 0.422 nan 8.240 nan 0.000 0.452 314 G N 1.041 109.841 108.800 0.000 0.000 2.481 314 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.200 314 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.200 314 G C 0.103 175.003 174.900 -0.000 0.000 1.012 314 G CA -0.141 44.962 45.100 0.004 0.000 0.676 314 G HN 0.685 nan 8.290 nan 0.000 0.488 315 K N 0.378 120.775 120.400 -0.006 0.000 2.344 315 K HA 0.530 4.848 4.320 -0.003 0.000 0.260 315 K C 0.254 176.845 176.600 -0.014 0.000 0.988 315 K CA 0.342 56.621 56.287 -0.012 0.000 0.909 315 K CB 0.541 33.028 32.500 -0.022 0.000 0.968 315 K HN 0.288 nan 8.250 nan 0.000 0.505 316 I N 3.082 123.641 120.570 -0.018 0.000 2.354 316 I HA 0.260 4.428 4.170 -0.003 0.000 0.292 316 I C -2.251 173.851 176.117 -0.025 0.000 0.989 316 I CA -2.502 58.787 61.300 -0.018 0.000 1.188 316 I CB 1.850 39.843 38.000 -0.012 0.000 1.342 316 I HN 0.295 nan 8.210 nan 0.000 0.457 317 P HA 0.246 nan 4.420 nan 0.000 0.278 317 P C -0.971 176.317 177.300 -0.020 0.000 1.238 317 P CA -0.195 62.889 63.100 -0.027 0.000 0.794 317 P CB 1.167 32.853 31.700 -0.023 0.000 0.955 318 V N -0.503 119.401 119.914 -0.016 0.000 3.202 318 V HA 0.754 4.872 4.120 -0.003 0.000 0.306 318 V C -0.607 175.499 176.094 0.020 0.000 1.283 318 V CA -0.630 61.676 62.300 0.009 0.000 1.065 318 V CB 1.711 33.552 31.823 0.029 0.000 1.079 318 V HN 0.488 nan 8.190 nan 0.000 0.448 319 T N -0.033 114.553 114.554 0.054 0.000 2.936 319 T HA 0.345 4.693 4.350 -0.003 0.000 0.282 319 T C 0.635 175.380 174.700 0.075 0.000 1.003 319 T CA 0.415 62.550 62.100 0.058 0.000 1.005 319 T CB 1.192 70.101 68.868 0.068 0.000 1.097 319 T HN 1.220 nan 8.240 nan 0.000 0.532 320 D N 0.756 121.198 120.400 0.071 0.000 2.417 320 D HA -0.102 4.536 4.640 -0.003 0.000 0.240 320 D C 0.858 177.205 176.300 0.077 0.000 1.062 320 D CA 0.674 54.728 54.000 0.090 0.000 0.959 320 D CB -0.087 40.756 40.800 0.073 0.000 0.877 320 D HN 0.814 nan 8.370 nan 0.000 0.528 321 E N 0.145 120.389 120.200 0.073 0.000 2.583 321 E HA 0.050 4.399 4.350 -0.003 0.000 0.213 321 E C -0.352 176.268 176.600 0.033 0.000 0.989 321 E CA -0.182 56.236 56.400 0.030 0.000 0.991 321 E CB 0.130 29.846 29.700 0.026 0.000 1.040 321 E HN -0.015 nan 8.360 nan 0.000 0.481 322 E N 0.435 120.698 120.200 0.105 0.000 3.070 322 E HA -0.258 4.090 4.350 -0.003 0.000 0.285 322 E C -0.494 176.296 176.600 0.317 0.000 0.972 322 E CA 0.946 57.429 56.400 0.138 0.000 0.915 322 E CB -1.362 28.383 29.700 0.074 0.000 1.466 322 E HN 0.462 nan 8.360 nan 0.000 0.432 323 Q N 0.614 120.631 119.800 0.361 0.000 2.257 323 Q HA 0.445 4.783 4.340 -0.003 0.000 0.255 323 Q C 0.763 176.823 176.000 0.100 0.000 0.920 323 Q CA 0.146 56.220 55.803 0.452 0.000 0.927 323 Q CB 0.999 30.017 28.738 0.467 0.000 1.229 323 Q HN 0.246 nan 8.270 nan 0.000 0.433 324 T N 0.752 115.264 114.554 -0.071 0.000 3.768 324 T HA 0.031 4.379 4.350 -0.003 0.000 0.372 324 T C 1.035 175.681 174.700 -0.089 0.000 1.243 324 T CA 0.381 62.428 62.100 -0.089 0.000 0.944 324 T CB -0.105 68.672 68.868 -0.151 0.000 1.883 324 T HN 0.835 nan 8.240 nan 0.000 0.541 325 N N -0.601 118.038 118.700 -0.102 0.000 2.325 325 N HA 0.028 4.766 4.740 -0.003 0.000 0.182 325 N C -0.094 175.355 175.510 -0.100 0.000 1.088 325 N CA -0.005 52.999 53.050 -0.075 0.000 0.879 325 N CB -0.339 38.114 38.487 -0.057 0.000 0.983 325 N HN 0.360 nan 8.380 nan 0.000 0.471 326 V N 3.006 122.813 119.914 -0.178 0.000 2.288 326 V HA 0.254 4.372 4.120 -0.003 0.000 0.266 326 V C -1.434 174.493 176.094 -0.279 0.000 1.048 326 V CA -1.367 60.802 62.300 -0.218 0.000 0.842 326 V CB 1.299 32.901 31.823 -0.369 0.000 1.064 326 V HN -0.044 nan 8.190 nan 0.000 0.472 327 P HA -0.233 nan 4.420 nan 0.000 0.221 327 P C 0.844 178.075 177.300 -0.114 0.000 1.151 327 P CA 1.871 64.928 63.100 -0.072 0.000 0.843 327 P CB -0.062 31.682 31.700 0.074 0.000 0.778 328 Y N -3.849 116.315 120.300 -0.228 0.000 2.507 328 Y HA 0.388 4.936 4.550 -0.003 0.000 0.254 328 Y C 0.287 176.064 175.900 -0.204 0.000 1.171 328 Y CA -0.996 57.013 58.100 -0.151 0.000 1.238 328 Y CB -0.157 38.296 38.460 -0.012 0.000 1.148 328 Y HN -0.219 nan 8.280 nan 0.000 0.525 329 I N 2.150 122.262 120.570 -0.765 0.000 2.382 329 I HA 0.304 4.473 4.170 -0.003 0.000 0.286 329 I C -1.225 174.555 176.117 -0.562 0.000 1.002 329 I CA -1.259 59.721 61.300 -0.533 0.000 1.135 329 I CB 0.461 38.101 38.000 -0.600 0.000 1.288 329 I HN 0.064 nan 8.210 nan 0.000 0.448 330 Y N 3.793 124.107 120.300 0.023 0.000 2.549 330 Y HA 0.784 5.332 4.550 -0.003 0.000 0.339 330 Y C 0.341 176.260 175.900 0.030 0.000 1.053 330 Y CA -0.989 57.122 58.100 0.019 0.000 1.105 330 Y CB 2.156 40.629 38.460 0.023 0.000 1.258 330 Y HN 0.615 nan 8.280 nan 0.000 0.478 331 A N 2.381 125.313 122.820 0.187 0.000 2.427 331 A HA 0.845 5.163 4.320 -0.003 0.000 0.298 331 A C -1.375 176.263 177.584 0.090 0.000 1.036 331 A CA -0.611 51.490 52.037 0.106 0.000 0.701 331 A CB 0.680 19.715 19.000 0.058 0.000 1.250 331 A HN 0.726 nan 8.150 nan 0.000 0.412 332 I N -0.498 120.113 120.570 0.069 0.000 2.686 332 I HA 0.973 5.141 4.170 -0.003 0.000 0.295 332 I C 0.252 176.398 176.117 0.048 0.000 1.114 332 I CA -0.173 61.165 61.300 0.064 0.000 1.038 332 I CB 2.186 40.222 38.000 0.060 0.000 1.238 332 I HN 1.732 nan 8.210 nan 0.000 0.420 333 G N 3.689 112.520 108.800 0.051 0.000 2.318 333 G HA2 -0.120 3.838 3.960 -0.003 0.000 0.367 333 G HA3 -0.120 3.838 3.960 -0.003 0.000 0.367 333 G C -0.463 174.453 174.900 0.027 0.000 1.260 333 G CA 0.031 45.156 45.100 0.042 0.000 1.055 333 G HN 0.664 nan 8.290 nan 0.000 0.484 334 D N 0.148 120.565 120.400 0.029 0.000 2.265 334 D HA -0.088 4.550 4.640 -0.003 0.000 0.208 334 D C 2.518 178.822 176.300 0.007 0.000 0.977 334 D CA 1.522 55.536 54.000 0.024 0.000 0.871 334 D CB -0.157 40.663 40.800 0.034 0.000 0.925 334 D HN 0.640 nan 8.370 nan 0.000 0.485 335 I N -2.035 118.539 120.570 0.007 0.000 3.001 335 I HA -0.032 4.136 4.170 -0.003 0.000 0.268 335 I C 0.422 176.531 176.117 -0.013 0.000 1.267 335 I CA 0.182 61.482 61.300 0.001 0.000 1.472 335 I CB -0.422 37.581 38.000 0.006 0.000 1.089 335 I HN -0.149 nan 8.210 nan 0.000 0.468 336 L N 2.240 123.446 121.223 -0.028 0.000 2.439 336 L HA 0.132 4.470 4.340 -0.003 0.000 0.269 336 L C 0.521 177.351 176.870 -0.068 0.000 1.179 336 L CA 0.006 54.813 54.840 -0.055 0.000 0.828 336 L CB 0.464 42.466 42.059 -0.096 0.000 1.106 336 L HN 0.232 nan 8.230 nan 0.000 0.467 337 E N 1.915 122.074 120.200 -0.067 0.000 2.259 337 E HA 0.034 4.382 4.350 -0.003 0.000 0.281 337 E C -0.748 175.800 176.600 -0.087 0.000 1.037 337 E CA -0.391 55.972 56.400 -0.062 0.000 0.854 337 E CB 0.579 30.252 29.700 -0.045 0.000 1.051 337 E HN 0.475 nan 8.360 nan 0.000 0.409 338 D N 2.542 122.895 120.400 -0.078 0.000 2.812 338 D HA -0.167 4.471 4.640 -0.003 0.000 0.237 338 D C -0.743 175.471 176.300 -0.145 0.000 1.162 338 D CA 0.977 54.924 54.000 -0.088 0.000 0.740 338 D CB -0.427 40.331 40.800 -0.070 0.000 1.000 338 D HN 0.437 nan 8.370 nan 0.000 0.416 339 K N -1.460 118.840 120.400 -0.166 0.000 1.874 339 K HA 0.740 5.058 4.320 -0.003 0.000 0.303 339 K C -0.825 175.705 176.600 -0.118 0.000 0.934 339 K CA -0.348 55.776 56.287 -0.271 0.000 0.681 339 K CB 1.083 33.298 32.500 -0.474 0.000 3.365 339 K HN -0.083 nan 8.250 nan 0.000 1.184 340 V N 1.960 121.833 119.914 -0.067 0.000 2.623 340 V HA 0.343 4.461 4.120 -0.003 0.000 0.304 340 V C -1.362 174.768 176.094 0.060 0.000 1.054 340 V CA -0.624 61.702 62.300 0.042 0.000 0.882 340 V CB 1.695 33.597 31.823 0.132 0.000 1.002 340 V HN 0.518 nan 8.190 nan 0.000 0.424 341 E N 5.614 125.856 120.200 0.070 0.000 2.127 341 E HA 0.518 4.866 4.350 -0.003 0.000 0.262 341 E C -1.088 175.585 176.600 0.122 0.000 1.144 341 E CA 0.005 56.457 56.400 0.087 0.000 1.144 341 E CB 0.468 30.219 29.700 0.085 0.000 1.297 341 E HN 0.440 nan 8.360 nan 0.000 0.469 342 L N 0.180 121.466 121.223 0.105 0.000 2.422 342 L HA 0.270 4.609 4.340 -0.003 0.000 0.264 342 L C 1.258 178.170 176.870 0.070 0.000 0.984 342 L CA -0.539 54.358 54.840 0.095 0.000 0.819 342 L CB 2.086 44.196 42.059 0.085 0.000 1.330 342 L HN 0.169 nan 8.230 nan 0.000 0.410 343 T N 1.220 115.805 114.554 0.051 0.000 2.580 343 T HA -0.106 4.242 4.350 -0.003 0.000 0.265 343 T C -0.986 173.731 174.700 0.028 0.000 1.063 343 T CA 1.954 64.073 62.100 0.032 0.000 1.170 343 T CB -0.896 67.980 68.868 0.013 0.000 0.863 343 T HN 0.579 nan 8.240 nan 0.000 0.418 344 P HA -0.089 nan 4.420 nan 0.000 0.217 344 P C 1.584 178.890 177.300 0.010 0.000 1.148 344 P CA 1.104 64.210 63.100 0.010 0.000 0.834 344 P CB -0.408 31.294 31.700 0.004 0.000 0.783 345 V N 1.105 121.039 119.914 0.034 0.000 2.244 345 V HA -0.190 3.928 4.120 -0.003 0.000 0.244 345 V C 2.928 179.063 176.094 0.069 0.000 1.042 345 V CA 2.198 64.530 62.300 0.054 0.000 1.006 345 V CB -2.071 29.836 31.823 0.140 0.000 0.641 345 V HN 0.092 nan 8.190 nan 0.000 0.446 346 A N 0.227 123.096 122.820 0.083 0.000 1.917 346 A HA -0.216 4.102 4.320 -0.003 0.000 0.219 346 A C 2.229 179.834 177.584 0.035 0.000 1.182 346 A CA 2.288 54.367 52.037 0.071 0.000 0.633 346 A CB -0.740 18.292 19.000 0.053 0.000 0.819 346 A HN 0.538 nan 8.150 nan 0.000 0.448 347 I N -1.127 119.454 120.570 0.019 0.000 2.394 347 I HA -0.248 3.920 4.170 -0.003 0.000 0.251 347 I C 2.736 178.843 176.117 -0.017 0.000 1.136 347 I CA 1.794 63.097 61.300 0.004 0.000 1.425 347 I CB -0.346 37.659 38.000 0.008 0.000 1.079 347 I HN 0.450 nan 8.210 nan 0.000 0.425 348 Q N 1.260 121.042 119.800 -0.029 0.000 2.083 348 Q HA -0.102 4.236 4.340 -0.003 0.000 0.198 348 Q C 2.205 178.161 176.000 -0.073 0.000 0.969 348 Q CA 1.965 57.730 55.803 -0.063 0.000 0.838 348 Q CB -0.176 28.504 28.738 -0.096 0.000 0.900 348 Q HN 0.456 nan 8.270 nan 0.000 0.436 349 A N -0.053 122.741 122.820 -0.043 0.000 1.865 349 A HA -0.103 4.215 4.320 -0.003 0.000 0.217 349 A C 2.314 179.871 177.584 -0.043 0.000 1.191 349 A CA 1.806 53.832 52.037 -0.019 0.000 0.623 349 A CB -1.607 17.451 19.000 0.096 0.000 0.826 349 A HN 0.556 nan 8.150 nan 0.000 0.444 350 G N -0.998 107.784 108.800 -0.031 0.000 2.440 350 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.218 350 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.218 350 G C 1.799 176.642 174.900 -0.095 0.000 1.154 350 G CA 1.045 46.112 45.100 -0.055 0.000 0.767 350 G HN 0.532 nan 8.290 nan 0.000 0.552 351 R N -0.437 120.016 120.500 -0.077 0.000 2.070 351 R HA 0.096 4.434 4.340 -0.003 0.000 0.232 351 R C 2.712 178.934 176.300 -0.130 0.000 1.138 351 R CA 1.116 57.165 56.100 -0.085 0.000 0.936 351 R CB -0.564 29.703 30.300 -0.053 0.000 0.839 351 R HN 0.308 nan 8.270 nan 0.000 0.429 352 L N 0.869 122.021 121.223 -0.119 0.000 2.081 352 L HA -0.248 4.090 4.340 -0.003 0.000 0.212 352 L C 2.482 179.241 176.870 -0.184 0.000 1.080 352 L CA 0.844 55.603 54.840 -0.136 0.000 0.754 352 L CB -0.467 41.520 42.059 -0.121 0.000 0.893 352 L HN 0.273 nan 8.230 nan 0.000 0.433 353 L N 0.278 121.382 121.223 -0.199 0.000 1.961 353 L HA -0.156 4.182 4.340 -0.003 0.000 0.210 353 L C 2.696 179.335 176.870 -0.384 0.000 1.072 353 L CA 2.185 56.861 54.840 -0.272 0.000 0.749 353 L CB -0.952 40.952 42.059 -0.258 0.000 0.889 353 L HN 0.134 nan 8.230 nan 0.000 0.432 354 A N -1.077 121.492 122.820 -0.419 0.000 1.971 354 A HA -0.351 3.967 4.320 -0.003 0.000 0.222 354 A C 2.195 179.350 177.584 -0.714 0.000 1.182 354 A CA 2.420 54.068 52.037 -0.648 0.000 0.649 354 A CB -0.760 17.955 19.000 -0.476 0.000 0.818 354 A HN 0.764 nan 8.150 nan 0.000 0.458 355 Q N -1.488 118.016 119.800 -0.494 0.000 2.020 355 Q HA -0.092 4.246 4.340 -0.003 0.000 0.198 355 Q C 2.446 178.267 176.000 -0.298 0.000 0.974 355 Q CA 1.209 56.749 55.803 -0.438 0.000 0.829 355 Q CB -0.168 28.433 28.738 -0.228 0.000 0.894 355 Q HN 0.643 nan 8.270 nan 0.000 0.433 356 R N 0.355 120.712 120.500 -0.238 0.000 2.119 356 R HA -0.180 4.158 4.340 -0.003 0.000 0.246 356 R C 2.214 178.427 176.300 -0.144 0.000 1.146 356 R CA 1.303 57.305 56.100 -0.164 0.000 0.962 356 R CB -0.217 29.980 30.300 -0.172 0.000 0.863 356 R HN 0.240 nan 8.270 nan 0.000 0.442 357 L N -1.107 119.981 121.223 -0.226 0.000 1.982 357 L HA -0.143 4.195 4.340 -0.003 0.000 0.206 357 L C 1.270 178.268 176.870 0.213 0.000 1.078 357 L CA 1.079 55.883 54.840 -0.061 0.000 0.749 357 L CB -0.354 41.572 42.059 -0.222 0.000 0.894 357 L HN 0.252 nan 8.230 nan 0.000 0.436 358 Y N -1.052 119.127 120.300 -0.201 0.000 2.625 358 Y HA 0.442 4.990 4.550 -0.003 0.000 0.285 358 Y C 1.145 176.952 175.900 -0.155 0.000 1.168 358 Y CA -0.505 57.500 58.100 -0.160 0.000 1.250 358 Y CB -0.746 37.629 38.460 -0.142 0.000 1.130 358 Y HN 0.093 nan 8.280 nan 0.000 0.526 359 A N -1.181 121.611 122.820 -0.046 0.000 2.653 359 A HA 0.563 4.881 4.320 -0.003 0.000 0.248 359 A C 1.766 179.384 177.584 0.056 0.000 1.211 359 A CA 0.322 52.393 52.037 0.056 0.000 0.991 359 A CB -0.205 18.797 19.000 0.003 0.000 1.252 359 A HN 0.483 nan 8.150 nan 0.000 0.593 360 G N -0.015 108.796 108.800 0.019 0.000 2.157 360 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.248 360 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.248 360 G C 0.527 175.427 174.900 -0.000 0.000 0.979 360 G CA 0.802 45.913 45.100 0.019 0.000 0.650 360 G HN 1.425 nan 8.290 nan 0.000 0.529 361 S N -0.677 115.008 115.700 -0.026 0.000 2.576 361 S HA 0.493 4.961 4.470 -0.003 0.000 0.272 361 S C 1.366 175.943 174.600 -0.037 0.000 1.352 361 S CA 1.584 59.763 58.200 -0.035 0.000 1.021 361 S CB 1.220 64.380 63.200 -0.067 0.000 0.887 361 S HN 1.239 nan 8.310 nan 0.000 0.542 362 T N 2.668 117.203 114.554 -0.032 0.000 3.209 362 T HA 0.298 4.646 4.350 -0.003 0.000 0.295 362 T C -0.619 174.060 174.700 -0.035 0.000 0.977 362 T CA -0.311 61.772 62.100 -0.028 0.000 0.922 362 T CB -0.198 68.661 68.868 -0.015 0.000 1.152 362 T HN 0.349 nan 8.240 nan 0.000 0.527 363 V N 2.819 122.705 119.914 -0.047 0.000 2.432 363 V HA 0.473 4.591 4.120 -0.003 0.000 0.275 363 V C -0.012 176.042 176.094 -0.067 0.000 1.043 363 V CA -0.671 61.598 62.300 -0.053 0.000 0.925 363 V CB 1.145 32.935 31.823 -0.056 0.000 0.985 363 V HN 0.311 nan 8.190 nan 0.000 0.466 364 K N 3.015 123.378 120.400 -0.062 0.000 2.185 364 K HA 0.399 4.717 4.320 -0.003 0.000 0.269 364 K C -0.251 176.281 176.600 -0.114 0.000 0.987 364 K CA -0.464 55.784 56.287 -0.065 0.000 0.865 364 K CB 1.538 34.021 32.500 -0.029 0.000 1.090 364 K HN 0.785 nan 8.250 nan 0.000 0.450 365 C N 3.979 123.180 119.300 -0.165 0.000 2.648 365 C HA -0.003 4.455 4.460 -0.003 0.000 0.406 365 C C 0.433 175.139 174.990 -0.474 0.000 1.406 365 C CA -0.250 58.575 59.018 -0.322 0.000 1.610 365 C CB -1.146 26.361 27.740 -0.388 0.000 2.451 365 C HN 0.722 nan 8.230 nan 0.000 0.608 366 D N 3.928 124.114 120.400 -0.357 0.000 2.348 366 D HA 0.109 4.747 4.640 -0.003 0.000 0.253 366 D C -0.103 175.967 176.300 -0.384 0.000 1.161 366 D CA 0.091 53.932 54.000 -0.265 0.000 0.876 366 D CB 0.450 41.167 40.800 -0.139 0.000 1.160 366 D HN 0.751 nan 8.370 nan 0.000 0.459 367 Y N 1.380 121.673 120.300 -0.013 0.000 2.507 367 Y HA 0.180 4.728 4.550 -0.003 0.000 0.254 367 Y C 0.896 176.789 175.900 -0.011 0.000 1.171 367 Y CA -0.416 57.677 58.100 -0.012 0.000 1.238 367 Y CB 0.523 38.978 38.460 -0.009 0.000 1.148 367 Y HN 0.247 nan 8.280 nan 0.000 0.525 368 E N 1.626 121.875 120.200 0.081 0.000 2.283 368 E HA 0.075 4.423 4.350 -0.003 0.000 0.278 368 E C -0.307 176.308 176.600 0.025 0.000 1.027 368 E CA -0.300 56.133 56.400 0.054 0.000 0.843 368 E CB 0.405 30.128 29.700 0.039 0.000 1.062 368 E HN 0.263 nan 8.360 nan 0.000 0.401 369 N N 0.872 119.588 118.700 0.026 0.000 2.671 369 N HA -0.160 4.578 4.740 -0.003 0.000 0.261 369 N C -0.917 174.587 175.510 -0.009 0.000 1.053 369 N CA 0.490 53.545 53.050 0.009 0.000 0.732 369 N CB -1.368 37.121 38.487 0.003 0.000 0.887 369 N HN 0.141 nan 8.380 nan 0.000 0.546 370 V N 0.306 120.222 119.914 0.004 0.000 2.432 370 V HA 0.463 4.581 4.120 -0.003 0.000 0.275 370 V C -1.060 175.027 176.094 -0.013 0.000 1.043 370 V CA -1.399 60.900 62.300 -0.001 0.000 0.925 370 V CB 1.489 33.331 31.823 0.031 0.000 0.985 370 V HN 0.177 nan 8.190 nan 0.000 0.466 371 P HA 0.418 nan 4.420 nan 0.000 0.274 371 P C -0.400 176.890 177.300 -0.016 0.000 1.237 371 P CA 0.083 63.156 63.100 -0.045 0.000 0.793 371 P CB 1.514 33.173 31.700 -0.069 0.000 0.977 372 T N -2.629 111.909 114.554 -0.027 0.000 2.816 372 T HA 0.618 4.966 4.350 -0.003 0.000 0.299 372 T C -1.075 173.573 174.700 -0.088 0.000 1.230 372 T CA -0.607 61.490 62.100 -0.006 0.000 1.007 372 T CB 1.287 70.198 68.868 0.072 0.000 1.289 372 T HN 0.344 nan 8.240 nan 0.000 0.508 373 T N 1.348 115.847 114.554 -0.091 0.000 3.293 373 T HA 0.485 4.833 4.350 -0.003 0.000 0.320 373 T C -0.792 173.683 174.700 -0.375 0.000 0.995 373 T CA -0.627 61.290 62.100 -0.306 0.000 1.041 373 T CB 1.258 69.890 68.868 -0.393 0.000 1.058 373 T HN 0.775 nan 8.240 nan 0.000 0.453 374 V N 3.924 123.616 119.914 -0.369 0.000 2.385 374 V HA 0.334 4.452 4.120 -0.003 0.000 0.269 374 V C 0.096 175.969 176.094 -0.369 0.000 1.043 374 V CA -0.646 61.502 62.300 -0.254 0.000 0.906 374 V CB -0.101 31.627 31.823 -0.159 0.000 0.995 374 V HN 0.843 nan 8.190 nan 0.000 0.467 375 F N 3.422 123.281 119.950 -0.152 0.000 2.665 375 F HA 0.116 4.641 4.527 -0.003 0.000 0.360 375 F C 1.689 177.413 175.800 -0.128 0.000 1.168 375 F CA -0.377 57.454 58.000 -0.282 0.000 1.366 375 F CB -1.304 37.361 39.000 -0.559 0.000 1.592 375 F HN 0.584 nan 8.300 nan 0.000 0.610 376 T N -1.891 112.704 114.554 0.068 0.000 2.701 376 T HA 0.074 4.422 4.350 -0.003 0.000 0.303 376 T C -1.327 173.567 174.700 0.322 0.000 1.030 376 T CA -1.423 60.789 62.100 0.186 0.000 1.010 376 T CB 0.522 69.462 68.868 0.120 0.000 1.007 376 T HN -0.004 nan 8.240 nan 0.000 0.532 377 P HA -0.018 nan 4.420 nan 0.000 0.216 377 P C 0.314 177.819 177.300 0.341 0.000 1.150 377 P CA 0.554 63.873 63.100 0.366 0.000 0.843 377 P CB 0.004 31.904 31.700 0.332 0.000 0.787 378 L N 0.715 122.069 121.223 0.219 0.000 2.321 378 L HA 0.249 4.587 4.340 -0.003 0.000 0.272 378 L C 0.107 177.027 176.870 0.084 0.000 1.050 378 L CA -1.048 53.833 54.840 0.068 0.000 0.893 378 L CB -0.732 41.088 42.059 -0.398 0.000 1.272 378 L HN -0.107 nan 8.230 nan 0.000 0.435 379 E N 2.904 123.182 120.200 0.131 0.000 2.556 379 E HA -0.122 4.226 4.350 -0.003 0.000 0.273 379 E C -1.219 175.408 176.600 0.045 0.000 1.123 379 E CA 0.964 57.359 56.400 -0.008 0.000 1.033 379 E CB 0.341 30.005 29.700 -0.060 0.000 1.025 379 E HN 0.536 nan 8.360 nan 0.000 0.465 380 Y N -0.764 119.425 120.300 -0.186 0.000 2.287 380 Y HA 0.443 4.991 4.550 -0.003 0.000 0.321 380 Y C -0.809 175.037 175.900 -0.091 0.000 1.173 380 Y CA -0.418 57.630 58.100 -0.087 0.000 1.124 380 Y CB 1.063 39.477 38.460 -0.077 0.000 1.201 380 Y HN 0.492 nan 8.280 nan 0.000 0.421 381 G N 2.821 111.415 108.800 -0.343 0.000 2.432 381 G HA2 0.898 4.856 3.960 -0.003 0.000 0.331 381 G HA3 0.898 4.856 3.960 -0.003 0.000 0.331 381 G C -1.557 173.068 174.900 -0.458 0.000 1.170 381 G CA -0.459 44.405 45.100 -0.393 0.000 0.943 381 G HN 1.292 nan 8.290 nan 0.000 0.483 382 A N -0.856 121.760 122.820 -0.341 0.000 2.610 382 A HA 0.731 5.049 4.320 -0.003 0.000 0.291 382 A C -1.332 176.184 177.584 -0.112 0.000 1.086 382 A CA -0.482 51.434 52.037 -0.201 0.000 0.677 382 A CB 1.488 20.328 19.000 -0.267 0.000 1.278 382 A HN 1.734 nan 8.150 nan 0.000 0.414 383 C N 0.135 119.367 119.300 -0.113 0.000 2.985 383 C HA 0.852 5.310 4.460 -0.003 0.000 0.332 383 C C 0.586 175.534 174.990 -0.071 0.000 1.164 383 C CA 1.338 60.306 59.018 -0.085 0.000 1.347 383 C CB 0.737 28.399 27.740 -0.129 0.000 1.764 383 C HN 2.985 nan 8.230 nan 0.000 0.489 384 G N 3.923 112.712 108.800 -0.018 0.000 2.660 384 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.215 384 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.215 384 G C -0.766 174.184 174.900 0.083 0.000 1.345 384 G CA -0.362 44.757 45.100 0.031 0.000 0.877 384 G HN 1.088 nan 8.290 nan 0.000 0.549 385 L N 1.049 122.354 121.223 0.137 0.000 2.483 385 L HA 0.338 4.676 4.340 -0.003 0.000 0.276 385 L C 1.787 178.855 176.870 0.331 0.000 1.213 385 L CA 0.353 55.304 54.840 0.185 0.000 0.843 385 L CB 0.570 42.738 42.059 0.181 0.000 1.107 385 L HN 1.019 nan 8.230 nan 0.000 0.487 386 S N 0.904 116.760 115.700 0.260 0.000 2.626 386 S HA 0.037 4.505 4.470 -0.003 0.000 0.257 386 S C 0.853 175.535 174.600 0.136 0.000 1.288 386 S CA -0.493 57.850 58.200 0.237 0.000 0.980 386 S CB 1.271 64.550 63.200 0.132 0.000 0.975 386 S HN 0.723 nan 8.310 nan 0.000 0.577 387 E N 0.655 120.855 120.200 -0.001 0.000 2.046 387 E HA -0.170 4.178 4.350 -0.003 0.000 0.190 387 E C 1.764 178.381 176.600 0.029 0.000 0.982 387 E CA 1.302 57.706 56.400 0.007 0.000 0.800 387 E CB -0.232 29.433 29.700 -0.058 0.000 0.756 387 E HN 0.783 nan 8.360 nan 0.000 0.449 388 E N 0.801 121.008 120.200 0.012 0.000 2.012 388 E HA -0.225 4.123 4.350 -0.003 0.000 0.197 388 E C 2.087 178.699 176.600 0.020 0.000 1.007 388 E CA 1.440 57.848 56.400 0.013 0.000 0.816 388 E CB -0.119 29.586 29.700 0.007 0.000 0.762 388 E HN -0.032 nan 8.360 nan 0.000 0.451 389 K N 0.493 120.909 120.400 0.026 0.000 2.113 389 K HA -0.158 4.160 4.320 -0.003 0.000 0.208 389 K C 1.916 178.518 176.600 0.003 0.000 1.047 389 K CA 1.470 57.763 56.287 0.010 0.000 0.928 389 K CB -0.474 32.039 32.500 0.022 0.000 0.716 389 K HN 0.216 nan 8.250 nan 0.000 0.446 390 A N -0.239 122.618 122.820 0.062 0.000 1.873 390 A HA -0.105 4.214 4.320 -0.003 0.000 0.215 390 A C 2.301 179.965 177.584 0.134 0.000 1.186 390 A CA 1.679 53.792 52.037 0.127 0.000 0.616 390 A CB -0.768 18.354 19.000 0.203 0.000 0.823 390 A HN 0.078 nan 8.150 nan 0.000 0.442 391 V N 0.385 120.358 119.914 0.098 0.000 2.282 391 V HA -0.337 3.781 4.120 -0.003 0.000 0.249 391 V C 2.601 178.723 176.094 0.048 0.000 1.057 391 V CA 2.610 64.963 62.300 0.087 0.000 1.032 391 V CB -0.866 30.986 31.823 0.049 0.000 0.645 391 V HN 0.846 nan 8.190 nan 0.000 0.447 392 E N 0.587 120.789 120.200 0.003 0.000 2.070 392 E HA -0.307 4.041 4.350 -0.003 0.000 0.197 392 E C 2.302 178.848 176.600 -0.090 0.000 1.004 392 E CA 2.068 58.449 56.400 -0.031 0.000 0.805 392 E CB -0.299 29.379 29.700 -0.036 0.000 0.744 392 E HN 0.561 nan 8.360 nan 0.000 0.451 393 K N -1.052 119.231 120.400 -0.195 0.000 2.148 393 K HA -0.109 4.209 4.320 -0.003 0.000 0.204 393 K C 1.186 177.483 176.600 -0.505 0.000 1.050 393 K CA 1.427 57.450 56.287 -0.439 0.000 0.942 393 K CB -0.004 32.031 32.500 -0.775 0.000 0.724 393 K HN 0.248 nan 8.250 nan 0.000 0.446 394 F N -0.574 119.382 119.950 0.009 0.000 2.752 394 F HA 0.297 4.822 4.527 -0.003 0.000 0.310 394 F C 0.544 176.348 175.800 0.007 0.000 1.097 394 F CA 0.056 58.060 58.000 0.008 0.000 1.238 394 F CB 1.391 40.395 39.000 0.007 0.000 1.061 394 F HN 0.082 nan 8.300 nan 0.000 0.591 395 G N 1.890 110.784 108.800 0.155 0.000 3.322 395 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.686 395 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.686 395 G C 0.388 175.341 174.900 0.089 0.000 1.015 395 G CA -0.186 44.972 45.100 0.096 0.000 0.826 395 G HN 0.224 nan 8.290 nan 0.000 0.538 396 E N 0.916 121.153 120.200 0.060 0.000 2.279 396 E HA -0.284 4.064 4.350 -0.003 0.000 0.205 396 E C 2.072 178.698 176.600 0.043 0.000 1.028 396 E CA 2.022 58.451 56.400 0.047 0.000 0.830 396 E CB 0.149 29.868 29.700 0.032 0.000 0.736 396 E HN 0.762 nan 8.360 nan 0.000 0.478 397 E N -0.709 119.517 120.200 0.043 0.000 2.385 397 E HA -0.060 4.288 4.350 -0.003 0.000 0.194 397 E C 0.656 177.275 176.600 0.031 0.000 1.013 397 E CA 0.477 56.897 56.400 0.035 0.000 0.866 397 E CB -0.550 29.169 29.700 0.032 0.000 0.832 397 E HN 0.403 nan 8.360 nan 0.000 0.500 398 N N 0.238 118.963 118.700 0.041 0.000 2.214 398 N HA 0.183 4.921 4.740 -0.003 0.000 0.214 398 N C -0.397 175.099 175.510 -0.022 0.000 1.132 398 N CA -0.143 52.914 53.050 0.013 0.000 0.856 398 N CB 0.950 39.454 38.487 0.029 0.000 1.020 398 N HN -0.017 nan 8.380 nan 0.000 0.509 399 I N 1.218 121.792 120.570 0.007 0.000 2.465 399 I HA 0.302 4.470 4.170 -0.003 0.000 0.291 399 I C -0.603 175.500 176.117 -0.023 0.000 1.014 399 I CA -0.311 60.981 61.300 -0.012 0.000 1.093 399 I CB 2.220 40.256 38.000 0.060 0.000 1.267 399 I HN 0.008 nan 8.210 nan 0.000 0.431 400 E N 4.439 124.593 120.200 -0.078 0.000 2.288 400 E HA 0.631 4.979 4.350 -0.003 0.000 0.268 400 E C -1.619 174.888 176.600 -0.156 0.000 0.885 400 E CA -0.544 55.810 56.400 -0.077 0.000 0.767 400 E CB 2.455 32.115 29.700 -0.067 0.000 1.220 400 E HN 0.268 nan 8.360 nan 0.000 0.427 401 V N 4.336 124.224 119.914 -0.043 0.000 2.407 401 V HA 0.335 4.454 4.120 -0.003 0.000 0.291 401 V C -0.992 175.219 176.094 0.196 0.000 1.018 401 V CA -0.690 61.593 62.300 -0.028 0.000 0.842 401 V CB 0.814 32.612 31.823 -0.040 0.000 0.996 401 V HN 0.649 nan 8.190 nan 0.000 0.426 402 Y N 4.713 125.059 120.300 0.077 0.000 2.320 402 Y HA 0.656 5.204 4.550 -0.003 0.000 0.334 402 Y C 0.646 176.613 175.900 0.113 0.000 1.055 402 Y CA -0.830 57.333 58.100 0.105 0.000 1.143 402 Y CB 1.417 39.916 38.460 0.065 0.000 1.193 402 Y HN 0.889 nan 8.280 nan 0.000 0.477 403 H N -0.380 118.693 119.070 0.005 0.000 2.977 403 H HA 0.814 5.369 4.556 -0.003 0.000 0.350 403 H C -1.333 173.770 175.328 -0.375 0.000 1.238 403 H CA -1.130 54.765 56.048 -0.256 0.000 1.124 403 H CB 2.329 31.935 29.762 -0.259 0.000 1.866 403 H HN 0.502 nan 8.280 nan 0.000 0.550 404 S N 0.339 115.640 115.700 -0.664 0.000 2.595 404 S HA 0.332 4.800 4.470 -0.003 0.000 0.270 404 S C -1.985 172.231 174.600 -0.640 0.000 1.145 404 S CA -0.750 57.094 58.200 -0.592 0.000 0.825 404 S CB 0.788 63.793 63.200 -0.325 0.000 1.107 404 S HN 0.617 nan 8.310 nan 0.000 0.461 405 Y N 0.984 121.176 120.300 -0.179 0.000 2.654 405 Y HA 0.845 5.393 4.550 -0.003 0.000 0.328 405 Y C -0.010 175.960 175.900 0.116 0.000 1.174 405 Y CA -0.590 57.463 58.100 -0.078 0.000 1.293 405 Y CB 1.516 39.971 38.460 -0.009 0.000 1.464 405 Y HN 0.767 nan 8.280 nan 0.000 0.559 406 F N -1.879 118.179 119.950 0.180 0.000 2.746 406 F HA 0.393 4.917 4.527 -0.004 0.000 0.311 406 F C -2.337 173.569 175.800 0.177 0.000 1.135 406 F CA -1.514 56.544 58.000 0.097 0.000 0.954 406 F CB 0.850 39.828 39.000 -0.036 0.000 1.276 406 F HN 0.399 nan 8.300 nan 0.000 0.440 407 W N 4.718 126.171 121.300 0.256 0.000 2.475 407 W HA 0.714 5.372 4.660 -0.003 0.000 0.320 407 W C -3.031 173.493 176.519 0.009 0.000 1.022 407 W CA -3.380 54.035 57.345 0.117 0.000 1.240 407 W CB 1.692 31.226 29.460 0.123 0.000 1.328 407 W HN 0.366 nan 8.180 nan 0.000 0.439 408 P HA -0.051 nan 4.420 nan 0.000 0.266 408 P C 1.110 178.122 177.300 -0.480 0.000 1.215 408 P CA -0.011 62.809 63.100 -0.466 0.000 0.763 408 P CB 0.754 31.815 31.700 -1.065 0.000 0.806 409 L N 4.489 125.506 121.223 -0.343 0.000 2.151 409 L HA -0.256 4.082 4.340 -0.003 0.000 0.215 409 L C 1.547 178.313 176.870 -0.175 0.000 1.084 409 L CA 2.067 56.730 54.840 -0.294 0.000 0.764 409 L CB -0.630 41.321 42.059 -0.182 0.000 0.891 409 L HN 0.328 nan 8.230 nan 0.000 0.435 410 E N -1.815 118.343 120.200 -0.070 0.000 2.478 410 E HA -0.161 4.187 4.350 -0.003 0.000 0.198 410 E C 1.256 178.104 176.600 0.414 0.000 1.046 410 E CA 0.679 57.188 56.400 0.181 0.000 0.870 410 E CB -0.166 29.638 29.700 0.174 0.000 0.818 410 E HN 0.583 nan 8.360 nan 0.000 0.527 411 W N -0.185 121.071 121.300 -0.073 0.000 3.211 411 W HA 0.146 4.804 4.660 -0.004 0.000 0.292 411 W C 1.811 178.311 176.519 -0.032 0.000 1.268 411 W CA 0.670 58.048 57.345 0.055 0.000 1.702 411 W CB -0.771 28.872 29.460 0.307 0.000 1.092 411 W HN 0.106 nan 8.180 nan 0.000 0.643 412 T N -1.850 112.531 114.554 -0.288 0.000 2.732 412 T HA -0.148 4.200 4.350 -0.003 0.000 0.261 412 T C 1.832 176.521 174.700 -0.017 0.000 1.040 412 T CA 1.077 62.918 62.100 -0.431 0.000 1.145 412 T CB -0.520 67.939 68.868 -0.681 0.000 0.866 412 T HN -0.180 nan 8.240 nan 0.000 0.427 413 I N 3.210 123.736 120.570 -0.073 0.000 2.127 413 I HA -0.059 4.109 4.170 -0.003 0.000 0.241 413 I C -0.082 176.007 176.117 -0.047 0.000 1.075 413 I CA 1.064 62.263 61.300 -0.169 0.000 1.334 413 I CB -2.214 35.418 38.000 -0.613 0.000 1.040 413 I HN 0.306 nan 8.210 nan 0.000 0.405 414 P HA -0.098 nan 4.420 nan 0.000 0.226 414 P C 0.540 177.924 177.300 0.141 0.000 1.153 414 P CA 0.787 63.968 63.100 0.135 0.000 0.777 414 P CB -0.040 31.788 31.700 0.213 0.000 0.794 415 S N 0.151 115.987 115.700 0.227 0.000 3.572 415 S HA -0.163 4.305 4.470 -0.003 0.000 0.394 415 S C 0.310 175.064 174.600 0.257 0.000 0.923 415 S CA 0.498 58.896 58.200 0.330 0.000 1.291 415 S CB -1.465 61.862 63.200 0.213 0.000 0.914 415 S HN 0.638 nan 8.310 nan 0.000 0.545 416 R N 0.605 121.301 120.500 0.327 0.000 2.950 416 R HA 0.621 4.959 4.340 -0.003 0.000 0.253 416 R C -0.848 175.564 176.300 0.187 0.000 1.168 416 R CA -0.471 55.707 56.100 0.130 0.000 1.014 416 R CB 0.157 30.424 30.300 -0.055 0.000 1.228 416 R HN 0.205 nan 8.270 nan 0.000 0.487 417 D N 0.842 121.262 120.400 0.032 0.000 3.350 417 D HA -0.245 4.393 4.640 -0.003 0.000 0.192 417 D C -0.863 175.443 176.300 0.011 0.000 1.258 417 D CA 1.158 55.204 54.000 0.077 0.000 0.762 417 D CB -0.891 39.992 40.800 0.139 0.000 0.888 417 D HN 0.552 nan 8.370 nan 0.000 0.415 418 N N 1.170 119.618 118.700 -0.421 0.000 2.456 418 N HA 0.208 4.946 4.740 -0.003 0.000 0.296 418 N C 0.264 175.499 175.510 -0.458 0.000 1.102 418 N CA -0.512 51.969 53.050 -0.948 0.000 0.924 418 N CB 0.690 38.129 38.487 -1.748 0.000 1.186 418 N HN 0.090 nan 8.380 nan 0.000 0.492 419 N N 0.655 119.150 118.700 -0.341 0.000 2.776 419 N HA -0.144 4.594 4.740 -0.003 0.000 0.250 419 N C -0.354 174.901 175.510 -0.425 0.000 1.112 419 N CA 0.506 53.331 53.050 -0.375 0.000 0.733 419 N CB -0.580 37.640 38.487 -0.444 0.000 1.097 419 N HN 0.631 nan 8.380 nan 0.000 0.558 420 K N -0.590 119.716 120.400 -0.158 0.000 2.329 420 K HA 0.269 4.587 4.320 -0.003 0.000 0.198 420 K C 0.938 177.514 176.600 -0.040 0.000 1.085 420 K CA 0.389 56.636 56.287 -0.067 0.000 0.961 420 K CB -0.003 32.552 32.500 0.092 0.000 0.971 420 K HN 0.275 nan 8.250 nan 0.000 0.502 421 C N 1.227 120.458 119.300 -0.115 0.000 2.649 421 C HA 0.397 4.855 4.460 -0.003 0.000 0.377 421 C C 0.274 174.960 174.990 -0.506 0.000 1.321 421 C CA -0.421 58.321 59.018 -0.460 0.000 2.368 421 C CB -0.572 26.619 27.740 -0.914 0.000 2.597 421 C HN 0.489 nan 8.230 nan 0.000 0.678 422 Y N -0.220 119.666 120.300 -0.690 0.000 2.604 422 Y HA 0.585 5.133 4.550 -0.003 0.000 0.331 422 Y C -0.706 175.129 175.900 -0.109 0.000 1.158 422 Y CA -0.363 57.560 58.100 -0.295 0.000 1.056 422 Y CB 0.764 39.190 38.460 -0.057 0.000 1.330 422 Y HN 0.885 nan 8.280 nan 0.000 0.457 423 A N 4.633 127.196 122.820 -0.429 0.000 2.515 423 A HA 0.897 5.215 4.320 -0.003 0.000 0.296 423 A C -1.750 175.594 177.584 -0.400 0.000 1.094 423 A CA -0.625 51.249 52.037 -0.271 0.000 0.718 423 A CB 2.054 20.692 19.000 -0.605 0.000 1.307 423 A HN 0.823 nan 8.150 nan 0.000 0.408 424 K N 0.515 120.901 120.400 -0.023 0.000 2.598 424 K HA 0.646 4.964 4.320 -0.003 0.000 0.271 424 K C -1.634 175.069 176.600 0.172 0.000 0.947 424 K CA -0.636 55.697 56.287 0.077 0.000 0.854 424 K CB 1.215 33.805 32.500 0.150 0.000 1.401 424 K HN 1.191 nan 8.250 nan 0.000 0.415 425 I N -0.257 120.408 120.570 0.158 0.000 2.689 425 I HA 0.604 4.772 4.170 -0.003 0.000 0.299 425 I C -0.863 175.289 176.117 0.058 0.000 1.059 425 I CA -1.363 60.012 61.300 0.125 0.000 1.055 425 I CB 1.818 39.899 38.000 0.136 0.000 1.243 425 I HN 0.444 nan 8.210 nan 0.000 0.425 426 I N 4.021 124.636 120.570 0.073 0.000 2.378 426 I HA 0.441 4.609 4.170 -0.003 0.000 0.291 426 I C -0.431 175.656 176.117 -0.049 0.000 0.992 426 I CA -0.413 60.897 61.300 0.017 0.000 1.154 426 I CB 1.108 39.174 38.000 0.109 0.000 1.315 426 I HN 0.687 nan 8.210 nan 0.000 0.448 427 C N 4.462 123.671 119.300 -0.152 0.000 2.493 427 C HA 0.405 4.863 4.460 -0.003 0.000 0.326 427 C C 0.657 175.533 174.990 -0.189 0.000 1.200 427 C CA -0.662 58.249 59.018 -0.178 0.000 1.739 427 C CB 1.464 29.048 27.740 -0.260 0.000 2.300 427 C HN 0.790 nan 8.230 nan 0.000 0.500 428 N N 0.829 119.379 118.700 -0.251 0.000 2.558 428 N HA 0.154 4.892 4.740 -0.003 0.000 0.233 428 N C 1.003 176.363 175.510 -0.250 0.000 1.038 428 N CA -0.192 52.624 53.050 -0.390 0.000 0.934 428 N CB 0.668 38.694 38.487 -0.768 0.000 1.175 428 N HN 0.723 nan 8.380 nan 0.000 0.512 429 T N 1.329 115.784 114.554 -0.164 0.000 3.052 429 T HA -0.204 4.144 4.350 -0.003 0.000 0.270 429 T C 1.374 176.024 174.700 -0.084 0.000 1.147 429 T CA 1.245 63.289 62.100 -0.094 0.000 1.089 429 T CB -0.162 68.677 68.868 -0.049 0.000 0.875 429 T HN 0.713 nan 8.240 nan 0.000 0.541 430 K N 0.945 121.272 120.400 -0.121 0.000 2.356 430 K HA 0.060 4.378 4.320 -0.003 0.000 0.195 430 K C 0.810 177.361 176.600 -0.082 0.000 1.037 430 K CA 0.578 56.819 56.287 -0.078 0.000 1.014 430 K CB 0.380 32.846 32.500 -0.057 0.000 0.815 430 K HN 0.078 nan 8.250 nan 0.000 0.507 431 D N 1.757 122.080 120.400 -0.128 0.000 2.683 431 D HA 0.148 4.786 4.640 -0.003 0.000 0.309 431 D C -1.045 175.209 176.300 -0.077 0.000 1.238 431 D CA -0.362 53.580 54.000 -0.098 0.000 0.936 431 D CB -0.689 40.032 40.800 -0.131 0.000 1.001 431 D HN 0.292 nan 8.370 nan 0.000 0.505 432 N N 2.052 120.722 118.700 -0.050 0.000 2.714 432 N HA -0.243 4.495 4.740 -0.003 0.000 0.252 432 N C -0.548 174.940 175.510 -0.036 0.000 1.014 432 N CA 0.658 53.690 53.050 -0.030 0.000 0.735 432 N CB -0.664 37.812 38.487 -0.019 0.000 0.924 432 N HN 0.485 nan 8.380 nan 0.000 0.540 433 E N -0.766 119.399 120.200 -0.057 0.000 2.238 433 E HA -0.308 4.040 4.350 -0.003 0.000 0.219 433 E C 0.214 176.771 176.600 -0.072 0.000 1.275 433 E CA 0.651 57.008 56.400 -0.072 0.000 0.714 433 E CB -0.356 29.329 29.700 -0.026 0.000 1.154 433 E HN 0.429 nan 8.360 nan 0.000 0.363 434 R N -0.210 120.235 120.500 -0.092 0.000 2.590 434 R HA 0.164 4.502 4.340 -0.003 0.000 0.274 434 R C -0.649 175.615 176.300 -0.061 0.000 1.061 434 R CA -0.092 55.968 56.100 -0.068 0.000 1.081 434 R CB 0.892 31.142 30.300 -0.083 0.000 0.984 434 R HN 0.032 nan 8.270 nan 0.000 0.448 435 V N 7.379 127.287 119.914 -0.011 0.000 2.387 435 V HA 0.015 4.133 4.120 -0.003 0.000 0.260 435 V C 1.065 177.179 176.094 0.033 0.000 1.054 435 V CA 0.350 62.663 62.300 0.022 0.000 0.967 435 V CB 0.869 32.740 31.823 0.080 0.000 1.036 435 V HN 0.833 nan 8.190 nan 0.000 0.481 436 V N 2.903 122.839 119.914 0.037 0.000 3.307 436 V HA 0.550 4.668 4.120 -0.003 0.000 0.253 436 V C 0.832 176.998 176.094 0.120 0.000 1.149 436 V CA 0.947 63.300 62.300 0.089 0.000 1.112 436 V CB 0.064 31.972 31.823 0.141 0.000 0.777 436 V HN 0.729 nan 8.190 nan 0.000 0.464 437 G N -0.285 108.590 108.800 0.125 0.000 2.731 437 G HA2 0.583 4.541 3.960 -0.003 0.000 0.298 437 G HA3 0.583 4.541 3.960 -0.003 0.000 0.298 437 G C -1.945 173.041 174.900 0.144 0.000 1.424 437 G CA -0.529 44.658 45.100 0.145 0.000 1.029 437 G HN 0.212 nan 8.290 nan 0.000 0.518 438 F N 2.845 122.659 119.950 -0.226 0.000 2.507 438 F HA 0.708 5.233 4.527 -0.003 0.000 0.325 438 F C -0.734 174.778 175.800 -0.481 0.000 1.116 438 F CA -0.727 57.106 58.000 -0.277 0.000 0.930 438 F CB 1.789 40.579 39.000 -0.350 0.000 1.146 438 F HN 0.439 nan 8.300 nan 0.000 0.447 439 H N 5.474 124.352 119.070 -0.321 0.000 3.018 439 H HA 0.495 5.049 4.556 -0.003 0.000 0.334 439 H C -1.461 173.872 175.328 0.008 0.000 0.983 439 H CA -0.608 55.445 56.048 0.008 0.000 1.363 439 H CB 1.915 31.821 29.762 0.241 0.000 1.668 439 H HN 0.573 nan 8.280 nan 0.000 0.513 440 V N 5.177 125.221 119.914 0.216 0.000 2.656 440 V HA 0.388 4.506 4.120 -0.003 0.000 0.307 440 V C -1.283 175.055 176.094 0.407 0.000 1.051 440 V CA -0.794 61.692 62.300 0.310 0.000 0.893 440 V CB 2.339 34.361 31.823 0.331 0.000 0.999 440 V HN 0.511 nan 8.190 nan 0.000 0.426 441 L N 7.194 128.612 121.223 0.324 0.000 2.316 441 L HA 1.047 5.385 4.340 -0.003 0.000 0.280 441 L C -0.116 176.804 176.870 0.083 0.000 1.006 441 L CA 0.985 55.953 54.840 0.214 0.000 0.836 441 L CB 0.951 43.068 42.059 0.097 0.000 1.221 441 L HN 0.966 nan 8.230 nan 0.000 0.418 442 G N 4.132 113.010 108.800 0.131 0.000 2.322 442 G HA2 0.339 4.297 3.960 -0.003 0.000 0.295 442 G HA3 0.339 4.297 3.960 -0.003 0.000 0.295 442 G C -3.421 171.584 174.900 0.175 0.000 1.369 442 G CA -0.659 44.511 45.100 0.115 0.000 0.821 442 G HN 0.446 nan 8.290 nan 0.000 0.536 443 P HA 0.095 nan 4.420 nan 0.000 0.271 443 P C 0.105 177.505 177.300 0.167 0.000 1.233 443 P CA 0.126 63.353 63.100 0.212 0.000 0.789 443 P CB 0.385 32.214 31.700 0.215 0.000 0.951 444 N N -0.661 118.146 118.700 0.179 0.000 2.686 444 N HA -0.260 4.478 4.740 -0.003 0.000 0.249 444 N C 1.242 176.830 175.510 0.131 0.000 1.082 444 N CA 1.007 54.150 53.050 0.155 0.000 0.725 444 N CB -1.189 37.373 38.487 0.125 0.000 1.009 444 N HN 0.569 nan 8.380 nan 0.000 0.545 445 A N -0.167 122.717 122.820 0.106 0.000 2.024 445 A HA -0.052 4.267 4.320 -0.003 0.000 0.220 445 A C 2.279 179.897 177.584 0.058 0.000 1.164 445 A CA 2.108 54.202 52.037 0.094 0.000 0.643 445 A CB -0.642 18.390 19.000 0.052 0.000 0.806 445 A HN 0.515 nan 8.150 nan 0.000 0.451 446 G N -0.289 108.528 108.800 0.029 0.000 2.404 446 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.215 446 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.215 446 G C 1.346 176.297 174.900 0.086 0.000 1.174 446 G CA 0.851 45.988 45.100 0.062 0.000 0.780 446 G HN 0.541 nan 8.290 nan 0.000 0.537 447 E N 0.640 120.902 120.200 0.104 0.000 2.085 447 E HA -0.114 4.234 4.350 -0.003 0.000 0.194 447 E C 2.778 179.433 176.600 0.091 0.000 0.994 447 E CA 1.065 57.517 56.400 0.087 0.000 0.801 447 E CB -0.632 29.122 29.700 0.089 0.000 0.743 447 E HN 0.348 nan 8.360 nan 0.000 0.453 448 V N 1.534 121.526 119.914 0.129 0.000 2.626 448 V HA -0.175 3.943 4.120 -0.003 0.000 0.252 448 V C 2.173 178.388 176.094 0.200 0.000 1.067 448 V CA 1.990 64.408 62.300 0.195 0.000 1.081 448 V CB -0.745 31.230 31.823 0.253 0.000 0.686 448 V HN 0.284 nan 8.190 nan 0.000 0.468 449 T N -1.576 113.038 114.554 0.101 0.000 2.983 449 T HA -0.095 4.253 4.350 -0.003 0.000 0.250 449 T C 1.736 176.367 174.700 -0.115 0.000 1.037 449 T CA 0.857 62.929 62.100 -0.048 0.000 1.142 449 T CB -0.137 68.718 68.868 -0.021 0.000 0.876 449 T HN 0.340 nan 8.240 nan 0.000 0.455 450 Q N 1.919 121.689 119.800 -0.051 0.000 1.954 450 Q HA -0.209 4.129 4.340 -0.003 0.000 0.222 450 Q C 2.411 178.338 176.000 -0.122 0.000 1.053 450 Q CA 2.687 58.448 55.803 -0.070 0.000 0.900 450 Q CB -1.344 27.372 28.738 -0.038 0.000 1.021 450 Q HN 0.492 nan 8.270 nan 0.000 0.423 451 G N -1.333 107.391 108.800 -0.127 0.000 2.503 451 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.221 451 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.221 451 G C 1.251 175.936 174.900 -0.358 0.000 1.131 451 G CA 1.050 46.019 45.100 -0.219 0.000 0.756 451 G HN 0.407 nan 8.290 nan 0.000 0.572 452 F N 1.483 121.183 119.950 -0.416 0.000 2.293 452 F HA 0.154 4.679 4.527 -0.003 0.000 0.300 452 F C 2.891 178.419 175.800 -0.454 0.000 1.086 452 F CA 0.738 58.401 58.000 -0.562 0.000 1.375 452 F CB -0.024 38.233 39.000 -1.237 0.000 1.045 452 F HN 0.245 nan 8.300 nan 0.000 0.516 453 A N -0.155 122.519 122.820 -0.242 0.000 1.898 453 A HA -0.035 4.283 4.320 -0.003 0.000 0.216 453 A C 2.414 179.911 177.584 -0.144 0.000 1.181 453 A CA 1.481 53.411 52.037 -0.178 0.000 0.620 453 A CB -1.217 17.695 19.000 -0.147 0.000 0.819 453 A HN 0.277 nan 8.150 nan 0.000 0.442 454 A N -0.011 122.713 122.820 -0.159 0.000 1.933 454 A HA 0.133 4.451 4.320 -0.003 0.000 0.218 454 A C 2.471 179.968 177.584 -0.144 0.000 1.175 454 A CA 2.061 54.015 52.037 -0.138 0.000 0.628 454 A CB -0.956 17.957 19.000 -0.144 0.000 0.814 454 A HN 1.051 nan 8.150 nan 0.000 0.444 455 A N -0.163 122.541 122.820 -0.194 0.000 1.933 455 A HA -0.057 4.261 4.320 -0.003 0.000 0.218 455 A C 2.111 179.637 177.584 -0.098 0.000 1.175 455 A CA 1.482 53.416 52.037 -0.171 0.000 0.628 455 A CB -0.581 18.271 19.000 -0.247 0.000 0.814 455 A HN 0.489 nan 8.150 nan 0.000 0.444 456 L N -0.829 120.344 121.223 -0.084 0.000 2.201 456 L HA -0.133 4.205 4.340 -0.003 0.000 0.212 456 L C 2.117 178.961 176.870 -0.043 0.000 1.105 456 L CA 0.986 55.798 54.840 -0.046 0.000 0.775 456 L CB -0.427 41.609 42.059 -0.038 0.000 0.913 456 L HN 0.252 nan 8.230 nan 0.000 0.440 457 K N 0.262 120.626 120.400 -0.059 0.000 2.439 457 K HA -0.076 4.242 4.320 -0.003 0.000 0.197 457 K C 1.481 178.053 176.600 -0.046 0.000 1.041 457 K CA 0.952 57.208 56.287 -0.050 0.000 0.970 457 K CB -0.238 32.226 32.500 -0.060 0.000 0.773 457 K HN 0.538 nan 8.250 nan 0.000 0.479 458 C N -1.721 117.548 119.300 -0.052 0.000 2.863 458 C HA 0.528 4.986 4.460 -0.003 0.000 0.284 458 C C 1.099 176.069 174.990 -0.033 0.000 1.426 458 C CA -0.346 58.646 59.018 -0.044 0.000 1.782 458 C CB -0.845 26.864 27.740 -0.052 0.000 2.554 458 C HN 0.483 nan 8.230 nan 0.000 0.566 459 G N 1.643 110.427 108.800 -0.026 0.000 2.246 459 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.273 459 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.273 459 G C -0.141 174.751 174.900 -0.013 0.000 1.055 459 G CA 0.335 45.426 45.100 -0.016 0.000 0.851 459 G HN 1.199 nan 8.290 nan 0.000 0.500 460 L N 1.229 122.443 121.223 -0.015 0.000 2.536 460 L HA 0.517 4.855 4.340 -0.003 0.000 0.294 460 L C 0.947 177.825 176.870 0.013 0.000 1.257 460 L CA 1.440 56.279 54.840 -0.002 0.000 0.850 460 L CB 0.431 42.494 42.059 0.006 0.000 1.105 460 L HN 0.856 nan 8.230 nan 0.000 0.517 461 T N 0.699 115.267 114.554 0.023 0.000 2.901 461 T HA 0.414 4.762 4.350 -0.003 0.000 0.293 461 T C 0.584 175.318 174.700 0.056 0.000 1.084 461 T CA -0.423 61.692 62.100 0.025 0.000 1.008 461 T CB 1.448 70.324 68.868 0.013 0.000 1.170 461 T HN 0.611 nan 8.240 nan 0.000 0.509 462 K N 0.901 121.337 120.400 0.060 0.000 2.057 462 K HA 0.031 4.349 4.320 -0.003 0.000 0.207 462 K C 2.002 178.670 176.600 0.112 0.000 1.049 462 K CA 1.628 57.983 56.287 0.112 0.000 0.931 462 K CB -0.515 32.065 32.500 0.133 0.000 0.714 462 K HN 0.649 nan 8.250 nan 0.000 0.440 463 K N 0.102 120.549 120.400 0.078 0.000 2.032 463 K HA -0.178 4.140 4.320 -0.003 0.000 0.209 463 K C 2.354 178.989 176.600 0.057 0.000 1.048 463 K CA 1.993 58.318 56.287 0.063 0.000 0.927 463 K CB -0.123 32.402 32.500 0.041 0.000 0.712 463 K HN 0.257 nan 8.250 nan 0.000 0.441 464 Q N 0.319 120.147 119.800 0.048 0.000 2.170 464 Q HA -0.165 4.173 4.340 -0.003 0.000 0.203 464 Q C 2.046 178.079 176.000 0.054 0.000 0.976 464 Q CA 1.014 56.839 55.803 0.037 0.000 0.858 464 Q CB -0.027 28.723 28.738 0.020 0.000 0.907 464 Q HN 0.172 nan 8.270 nan 0.000 0.433 465 L N 0.830 122.107 121.223 0.091 0.000 2.072 465 L HA -0.159 4.179 4.340 -0.003 0.000 0.205 465 L C 1.456 178.404 176.870 0.130 0.000 1.079 465 L CA 1.779 56.702 54.840 0.138 0.000 0.752 465 L CB -0.306 41.880 42.059 0.212 0.000 0.906 465 L HN 0.130 nan 8.230 nan 0.000 0.436 466 D N -0.729 119.740 120.400 0.115 0.000 2.123 466 D HA -0.196 4.442 4.640 -0.003 0.000 0.196 466 D C 2.287 178.625 176.300 0.064 0.000 0.992 466 D CA 1.685 55.740 54.000 0.091 0.000 0.833 466 D CB -0.270 40.575 40.800 0.076 0.000 0.954 466 D HN 0.543 nan 8.370 nan 0.000 0.455 467 S N 0.268 115.999 115.700 0.053 0.000 2.440 467 S HA -0.108 4.360 4.470 -0.003 0.000 0.238 467 S C 1.034 175.653 174.600 0.032 0.000 1.010 467 S CA 0.623 58.843 58.200 0.034 0.000 0.972 467 S CB -0.715 62.500 63.200 0.025 0.000 0.774 467 S HN 0.106 nan 8.310 nan 0.000 0.501 468 T N 3.283 117.863 114.554 0.044 0.000 2.913 468 T HA 0.474 4.822 4.350 -0.003 0.000 0.297 468 T C 0.057 174.785 174.700 0.047 0.000 1.029 468 T CA -0.544 61.578 62.100 0.037 0.000 1.104 468 T CB 0.648 69.543 68.868 0.046 0.000 0.964 468 T HN 0.114 nan 8.240 nan 0.000 0.532 469 I N 1.654 122.245 120.570 0.035 0.000 2.498 469 I HA 0.451 4.619 4.170 -0.003 0.000 0.301 469 I C 1.079 177.227 176.117 0.052 0.000 0.984 469 I CA -0.468 60.856 61.300 0.039 0.000 1.204 469 I CB 1.322 39.336 38.000 0.024 0.000 1.362 469 I HN 0.799 nan 8.210 nan 0.000 0.471 470 G N 5.473 114.311 108.800 0.064 0.000 2.504 470 G HA2 0.565 4.523 3.960 -0.003 0.000 0.288 470 G HA3 0.565 4.523 3.960 -0.003 0.000 0.288 470 G C -0.136 174.806 174.900 0.071 0.000 1.182 470 G CA -0.602 44.542 45.100 0.074 0.000 0.894 470 G HN 0.468 nan 8.290 nan 0.000 0.521 471 I N 0.012 120.620 120.570 0.064 0.000 2.581 471 I HA 0.227 4.395 4.170 -0.003 0.000 0.288 471 I C -0.066 176.112 176.117 0.102 0.000 1.047 471 I CA -0.240 61.099 61.300 0.065 0.000 1.374 471 I CB 1.316 39.340 38.000 0.040 0.000 1.423 471 I HN 0.572 nan 8.210 nan 0.000 0.549 472 H N 6.099 125.163 119.070 -0.011 0.000 2.679 472 H HA 0.479 5.033 4.556 -0.003 0.000 0.360 472 H C -2.422 172.895 175.328 -0.019 0.000 1.105 472 H CA -1.483 54.553 56.048 -0.020 0.000 1.196 472 H CB 2.053 31.803 29.762 -0.019 0.000 1.636 472 H HN 0.358 nan 8.280 nan 0.000 0.531 473 P HA 0.212 nan 4.420 nan 0.000 0.294 473 P C -1.395 175.771 177.300 -0.223 0.000 1.389 473 P CA -0.534 62.314 63.100 -0.420 0.000 0.875 473 P CB 1.125 32.626 31.700 -0.332 0.000 1.018 474 V N 0.502 120.290 119.914 -0.210 0.000 2.823 474 V HA 0.281 4.399 4.120 -0.003 0.000 0.312 474 V C 1.407 177.381 176.094 -0.199 0.000 1.072 474 V CA -0.769 61.447 62.300 -0.140 0.000 0.937 474 V CB 0.832 32.621 31.823 -0.058 0.000 1.013 474 V HN 0.509 nan 8.190 nan 0.000 0.430 475 C N 2.237 121.420 119.300 -0.194 0.000 2.388 475 C HA -0.117 4.341 4.460 -0.003 0.000 0.277 475 C C 3.089 177.876 174.990 -0.339 0.000 1.210 475 C CA 1.948 60.769 59.018 -0.328 0.000 1.743 475 C CB -1.431 26.201 27.740 -0.181 0.000 2.047 475 C HN 1.157 nan 8.230 nan 0.000 0.458 476 A N 1.350 124.117 122.820 -0.088 0.000 2.054 476 A HA -0.295 4.023 4.320 -0.003 0.000 0.223 476 A C 2.058 179.710 177.584 0.114 0.000 1.169 476 A CA 2.241 54.337 52.037 0.097 0.000 0.655 476 A CB -0.877 18.243 19.000 0.200 0.000 0.812 476 A HN 0.883 nan 8.150 nan 0.000 0.462 477 E N -0.301 119.886 120.200 -0.021 0.000 2.333 477 E HA -0.101 4.247 4.350 -0.003 0.000 0.198 477 E C 1.503 178.070 176.600 -0.055 0.000 1.007 477 E CA 1.059 57.464 56.400 0.008 0.000 0.845 477 E CB -0.559 29.119 29.700 -0.038 0.000 0.766 477 E HN 0.324 nan 8.360 nan 0.000 0.507 478 V N 0.265 120.019 119.914 -0.267 0.000 2.828 478 V HA -0.208 3.910 4.120 -0.003 0.000 0.260 478 V C 1.256 177.168 176.094 -0.305 0.000 1.101 478 V CA 1.429 63.502 62.300 -0.377 0.000 1.123 478 V CB -0.676 30.732 31.823 -0.691 0.000 0.704 478 V HN 0.311 nan 8.190 nan 0.000 0.493 479 F N 0.860 120.777 119.950 -0.056 0.000 2.512 479 F HA -0.021 4.504 4.527 -0.003 0.000 0.296 479 F C 2.605 178.462 175.800 0.096 0.000 1.110 479 F CA 1.434 59.439 58.000 0.008 0.000 1.446 479 F CB -0.805 38.196 39.000 0.000 0.000 1.092 479 F HN 0.357 nan 8.300 nan 0.000 0.554 480 T N -3.260 111.447 114.554 0.255 0.000 2.962 480 T HA -0.099 4.250 4.350 -0.003 0.000 0.270 480 T C 1.011 175.776 174.700 0.108 0.000 1.088 480 T CA 1.374 63.585 62.100 0.184 0.000 1.127 480 T CB -0.882 68.068 68.868 0.136 0.000 0.883 480 T HN 0.181 nan 8.240 nan 0.000 0.493 481 T N 0.837 115.424 114.554 0.055 0.000 3.466 481 T HA 0.592 4.940 4.350 -0.003 0.000 0.297 481 T C -0.351 174.330 174.700 -0.032 0.000 1.640 481 T CA -0.718 61.387 62.100 0.009 0.000 1.631 481 T CB -0.234 68.628 68.868 -0.010 0.000 0.928 481 T HN 0.273 nan 8.240 nan 0.000 0.688 482 L N 2.577 123.796 121.223 -0.008 0.000 2.283 482 L HA 0.409 4.747 4.340 -0.003 0.000 0.281 482 L C 1.318 178.085 176.870 -0.171 0.000 1.033 482 L CA -0.608 54.199 54.840 -0.054 0.000 0.848 482 L CB 1.393 43.493 42.059 0.069 0.000 1.226 482 L HN 0.631 nan 8.230 nan 0.000 0.429 483 S N 1.516 117.091 115.700 -0.208 0.000 2.497 483 S HA 0.111 4.579 4.470 -0.003 0.000 0.218 483 S C 0.569 174.963 174.600 -0.344 0.000 1.023 483 S CA -0.220 57.809 58.200 -0.284 0.000 0.913 483 S CB 0.407 63.507 63.200 -0.166 0.000 0.800 483 S HN 0.245 nan 8.310 nan 0.000 0.505 484 V N 2.843 122.604 119.914 -0.255 0.000 2.461 484 V HA 0.463 4.581 4.120 -0.003 0.000 0.275 484 V C 0.586 176.656 176.094 -0.039 0.000 1.047 484 V CA -0.261 61.934 62.300 -0.175 0.000 0.955 484 V CB 0.992 32.704 31.823 -0.185 0.000 0.988 484 V HN 0.522 nan 8.190 nan 0.000 0.471 485 T N 3.516 118.095 114.554 0.041 0.000 2.927 485 T HA 0.292 4.640 4.350 -0.003 0.000 0.281 485 T C 0.984 175.852 174.700 0.281 0.000 0.998 485 T CA -0.414 61.847 62.100 0.269 0.000 1.019 485 T CB 1.300 70.320 68.868 0.252 0.000 1.061 485 T HN 0.747 nan 8.240 nan 0.000 0.518 486 K N 0.862 121.404 120.400 0.237 0.000 2.044 486 K HA 0.055 4.373 4.320 -0.003 0.000 0.204 486 K C 2.411 179.073 176.600 0.104 0.000 1.049 486 K CA 0.832 57.193 56.287 0.122 0.000 0.945 486 K CB -0.001 32.437 32.500 -0.104 0.000 0.724 486 K HN 0.548 nan 8.250 nan 0.000 0.440 487 R N 0.305 120.859 120.500 0.090 0.000 2.152 487 R HA -0.084 4.254 4.340 -0.003 0.000 0.232 487 R C 2.327 178.668 176.300 0.068 0.000 1.117 487 R CA 1.497 57.638 56.100 0.068 0.000 0.981 487 R CB -0.361 29.978 30.300 0.064 0.000 0.870 487 R HN 0.227 nan 8.270 nan 0.000 0.451 488 S N 0.062 115.810 115.700 0.080 0.000 2.423 488 S HA -0.012 4.456 4.470 -0.003 0.000 0.231 488 S C 1.680 176.311 174.600 0.051 0.000 1.014 488 S CA 0.713 58.947 58.200 0.056 0.000 0.965 488 S CB -0.156 63.071 63.200 0.044 0.000 0.785 488 S HN 0.552 nan 8.310 nan 0.000 0.495 489 G N 1.031 109.874 108.800 0.071 0.000 2.143 489 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.248 489 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.248 489 G C 0.286 175.218 174.900 0.054 0.000 0.991 489 G CA 0.234 45.374 45.100 0.066 0.000 0.689 489 G HN 1.231 nan 8.290 nan 0.000 0.522 490 A N -0.466 122.380 122.820 0.043 0.000 2.280 490 A HA 0.824 5.142 4.320 -0.003 0.000 0.268 490 A C 0.976 178.567 177.584 0.013 0.000 1.111 490 A CA 0.987 53.034 52.037 0.015 0.000 0.814 490 A CB 0.720 19.714 19.000 -0.010 0.000 1.093 490 A HN 1.627 nan 8.150 nan 0.000 0.498 491 S N -1.373 114.327 115.700 0.000 0.000 2.687 491 S HA 0.652 5.120 4.470 -0.003 0.000 0.283 491 S C -0.466 174.118 174.600 -0.026 0.000 1.170 491 S CA -0.560 57.645 58.200 0.009 0.000 1.008 491 S CB 0.188 63.402 63.200 0.024 0.000 1.026 491 S HN 0.471 nan 8.310 nan 0.000 0.541 492 I N 3.749 124.323 120.570 0.006 0.000 2.698 492 I HA 0.380 4.548 4.170 -0.003 0.000 0.276 492 I C -1.267 174.944 176.117 0.156 0.000 1.166 492 I CA -0.200 61.103 61.300 0.006 0.000 1.101 492 I CB 0.242 38.153 38.000 -0.148 0.000 1.305 492 I HN 0.389 nan 8.210 nan 0.000 0.526 493 L N 2.479 123.754 121.223 0.087 0.000 2.600 493 L HA 0.477 4.815 4.340 -0.003 0.000 0.257 493 L C -0.469 176.424 176.870 0.037 0.000 1.048 493 L CA -0.699 54.183 54.840 0.071 0.000 0.869 493 L CB 1.879 43.959 42.059 0.035 0.000 1.482 493 L HN 0.300 nan 8.230 nan 0.000 0.408 494 Q N 0.520 120.330 119.800 0.017 0.000 2.293 494 Q HA 0.456 4.794 4.340 -0.003 0.000 0.251 494 Q C 0.098 176.105 176.000 0.013 0.000 0.930 494 Q CA -0.220 55.598 55.803 0.025 0.000 0.893 494 Q CB 1.739 30.497 28.738 0.033 0.000 1.215 494 Q HN 0.762 nan 8.270 nan 0.000 0.425 495 A N 2.697 125.531 122.820 0.022 0.000 2.543 495 A HA 0.311 4.629 4.320 -0.003 0.000 0.258 495 A C 0.777 178.372 177.584 0.017 0.000 1.391 495 A CA 0.650 52.697 52.037 0.016 0.000 1.066 495 A CB -0.402 18.608 19.000 0.017 0.000 0.972 495 A HN 0.893 nan 8.150 nan 0.000 0.560 496 G N -2.282 106.526 108.800 0.014 0.000 2.316 496 G HA2 0.182 4.140 3.960 -0.003 0.000 0.196 496 G HA3 0.182 4.140 3.960 -0.003 0.000 0.196 496 G C 0.435 175.329 174.900 -0.010 0.000 1.478 496 G CA 0.549 45.658 45.100 0.015 0.000 0.595 496 G HN 0.639 nan 8.290 nan 0.000 1.111 497 C N 1.300 120.579 119.300 -0.035 0.000 3.112 497 C HA -0.110 4.348 4.460 -0.003 0.000 0.265 497 C C 1.046 175.976 174.990 -0.100 0.000 1.283 497 C CA -0.347 58.623 59.018 -0.080 0.000 2.378 497 C CB -3.154 24.548 27.740 -0.065 0.000 1.500 497 C HN 0.916 nan 8.230 nan 0.000 0.483 498 C N 1.225 120.440 119.300 -0.141 0.000 2.346 498 C HA 0.949 5.407 4.460 -0.003 0.000 0.326 498 C C 0.420 175.233 174.990 -0.294 0.000 1.224 498 C CA 0.466 59.401 59.018 -0.138 0.000 1.408 498 C CB 0.656 28.380 27.740 -0.027 0.000 2.089 498 C HN 2.177 nan 8.230 nan 0.000 0.456 499 G N 0.000 108.665 108.800 -0.226 0.000 5.446 499 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 499 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 499 G CA 0.000 44.943 45.100 -0.262 0.000 0.502 499 G HN 0.000 nan 8.290 nan 0.000 0.925