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 1clx_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLASLADFPI GVAVAASGGN ADIFTSSARQ NIVRAEFNQI TAENIMKMSY DATA SEQUENCE MYSGSNFSFT NSDRLVSWAA QNGQTVHGHA LVWHPSYQLP NWASDSNANF DATA SEQUENCE RQDFARHIDT VAAHFAGQVK SWDVVNEALF DSADDPDGRG SANGYRQSVF DATA SEQUENCE YRQFGGPEYI DEAFRRARAA DPTAELYYND FNTEENGAKT TALVNLVQRL DATA SEQUENCE LNNGVPIDGV GFQMHVMNDY PSIANIRQAM QKIVALSPTL KIKITELDVR DATA SEQUENCE LNNPYDGNSS NDYTNRNDcA VScAGLDRQK ARYKEIVQAY LEVVPPGRRG DATA SEQUENCE GITVWGIADP DSWLYTHQNL PDWPLLFNDN LQPKPAYQGV VEALS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.855 174.900 -0.076 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 L N 0.549 121.686 121.223 -0.144 0.000 2.042 2 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 2 L C 3.319 180.079 176.870 -0.183 0.000 1.076 2 L CA 2.113 56.820 54.840 -0.222 0.000 0.749 2 L CB -0.595 41.281 42.059 -0.305 0.000 0.893 2 L HN 0.671 nan 8.230 nan 0.000 0.432 3 A N -0.785 121.934 122.820 -0.170 0.000 2.019 3 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 3 A C 2.434 179.939 177.584 -0.132 0.000 1.164 3 A CA 1.963 53.924 52.037 -0.127 0.000 0.644 3 A CB -0.470 18.487 19.000 -0.072 0.000 0.805 3 A HN 0.404 nan 8.150 nan 0.000 0.449 4 S N -0.475 115.157 115.700 -0.113 0.000 2.489 4 S HA 0.098 4.568 4.470 -0.000 0.000 0.228 4 S C 1.389 175.925 174.600 -0.107 0.000 0.995 4 S CA 0.667 58.810 58.200 -0.094 0.000 0.934 4 S CB -0.220 62.939 63.200 -0.068 0.000 0.771 4 S HN 0.555 nan 8.310 nan 0.000 0.522 5 L N 0.462 121.605 121.223 -0.132 0.000 2.558 5 L HA 0.322 4.662 4.340 -0.000 0.000 0.225 5 L C 0.839 177.598 176.870 -0.185 0.000 1.128 5 L CA -0.082 54.680 54.840 -0.131 0.000 0.868 5 L CB -0.262 41.722 42.059 -0.125 0.000 1.006 5 L HN 0.178 nan 8.230 nan 0.000 0.454 6 A N 0.019 122.666 122.820 -0.288 0.000 2.430 6 A HA 0.491 4.811 4.320 -0.000 0.000 0.300 6 A C -0.510 176.823 177.584 -0.418 0.000 1.124 6 A CA -0.451 51.275 52.037 -0.519 0.000 0.766 6 A CB 0.986 19.337 19.000 -1.082 0.000 1.328 6 A HN 0.181 nan 8.150 nan 0.000 0.424 7 D N -0.696 119.474 120.400 -0.383 0.000 2.463 7 D HA 0.269 4.909 4.640 -0.000 0.000 0.224 7 D C -0.311 175.988 176.300 -0.002 0.000 1.174 7 D CA -0.032 53.892 54.000 -0.127 0.000 0.829 7 D CB -0.505 40.301 40.800 0.009 0.000 0.993 7 D HN 0.308 nan 8.370 nan 0.000 0.497 8 F N -1.814 118.173 119.950 0.061 0.000 2.631 8 F HA 0.791 5.318 4.527 0.000 0.000 0.328 8 F C -2.870 172.965 175.800 0.059 0.000 1.067 8 F CA -3.316 54.729 58.000 0.075 0.000 0.969 8 F CB -0.154 38.917 39.000 0.119 0.000 1.332 8 F HN -0.414 nan 8.300 nan 0.000 0.490 9 P HA 0.150 nan 4.420 nan 0.000 0.264 9 P C -0.672 176.743 177.300 0.190 0.000 1.193 9 P CA 0.175 63.370 63.100 0.158 0.000 0.763 9 P CB 0.405 32.177 31.700 0.120 0.000 0.810 10 I N 3.347 123.991 120.570 0.124 0.000 2.390 10 I HA 0.408 4.578 4.170 -0.000 0.000 0.283 10 I C 0.856 177.168 176.117 0.326 0.000 1.016 10 I CA -0.025 61.389 61.300 0.190 0.000 1.151 10 I CB 0.877 38.940 38.000 0.105 0.000 1.293 10 I HN 0.376 nan 8.210 nan 0.000 0.458 11 G N 4.507 113.438 108.800 0.219 0.000 2.568 11 G HA2 0.703 4.663 3.960 -0.000 0.000 0.313 11 G HA3 0.703 4.663 3.960 -0.000 0.000 0.313 11 G C -1.497 173.217 174.900 -0.310 0.000 1.227 11 G CA -0.625 44.490 45.100 0.026 0.000 0.979 11 G HN 0.316 nan 8.290 nan 0.000 0.486 12 V N -0.556 119.056 119.914 -0.504 0.000 2.932 12 V HA 0.721 4.841 4.120 -0.000 0.000 0.307 12 V C -0.009 175.817 176.094 -0.448 0.000 1.147 12 V CA -0.435 61.475 62.300 -0.649 0.000 0.951 12 V CB 1.761 32.839 31.823 -1.242 0.000 1.031 12 V HN 1.450 nan 8.190 nan 0.000 0.426 13 A N 5.104 127.632 122.820 -0.486 0.000 2.488 13 A HA 0.621 4.941 4.320 -0.000 0.000 0.249 13 A C -0.199 177.041 177.584 -0.573 0.000 1.083 13 A CA 0.423 52.033 52.037 -0.712 0.000 0.768 13 A CB 0.365 18.482 19.000 -1.471 0.000 1.017 13 A HN 1.877 nan 8.150 nan 0.000 0.496 14 V N 0.291 119.909 119.914 -0.493 0.000 2.604 14 V HA 0.871 4.991 4.120 -0.000 0.000 0.305 14 V C 0.185 176.037 176.094 -0.404 0.000 1.043 14 V CA -0.424 61.616 62.300 -0.433 0.000 0.888 14 V CB 1.057 32.614 31.823 -0.443 0.000 0.995 14 V HN 1.525 nan 8.190 nan 0.000 0.429 15 A N 3.441 126.047 122.820 -0.356 0.000 2.316 15 A HA 0.917 5.237 4.320 -0.000 0.000 0.284 15 A C 0.667 178.087 177.584 -0.274 0.000 1.115 15 A CA -0.077 51.796 52.037 -0.273 0.000 0.812 15 A CB 1.330 20.206 19.000 -0.208 0.000 1.064 15 A HN 2.486 nan 8.150 nan 0.000 0.489 16 A N 1.123 123.841 122.820 -0.169 0.000 2.758 16 A HA 0.521 4.841 4.320 -0.000 0.000 0.223 16 A C 0.245 177.853 177.584 0.041 0.000 0.877 16 A CA 0.172 52.167 52.037 -0.071 0.000 1.152 16 A CB -0.185 18.788 19.000 -0.045 0.000 1.239 16 A HN 0.743 nan 8.150 nan 0.000 0.470 17 S N 0.467 116.172 115.700 0.009 0.000 2.751 17 S HA 0.533 5.003 4.470 -0.000 0.000 0.247 17 S C 0.660 175.281 174.600 0.036 0.000 1.103 17 S CA 0.350 58.580 58.200 0.050 0.000 1.090 17 S CB 0.285 63.520 63.200 0.058 0.000 0.928 17 S HN 2.109 nan 8.310 nan 0.000 0.502 18 G N 0.836 109.652 108.800 0.027 0.000 2.784 18 G HA2 0.336 4.296 3.960 -0.000 0.000 0.369 18 G HA3 0.336 4.296 3.960 -0.000 0.000 0.369 18 G C 0.321 175.217 174.900 -0.007 0.000 1.362 18 G CA -0.610 44.500 45.100 0.017 0.000 0.858 18 G HN 1.444 nan 8.290 nan 0.000 0.537 19 G N -0.808 107.987 108.800 -0.009 0.000 2.601 19 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.252 19 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.252 19 G C 0.971 175.848 174.900 -0.038 0.000 1.294 19 G CA 0.861 45.948 45.100 -0.020 0.000 0.912 19 G HN 1.631 nan 8.290 nan 0.000 0.574 20 N N 0.452 119.122 118.700 -0.050 0.000 2.270 20 N HA 0.024 4.764 4.740 -0.000 0.000 0.181 20 N C 2.371 177.828 175.510 -0.089 0.000 1.016 20 N CA 1.510 54.522 53.050 -0.063 0.000 0.870 20 N CB -0.128 38.319 38.487 -0.068 0.000 0.979 20 N HN 0.884 nan 8.380 nan 0.000 0.431 21 A N 0.589 123.347 122.820 -0.103 0.000 2.218 21 A HA -0.032 4.288 4.320 -0.000 0.000 0.209 21 A C 0.696 178.179 177.584 -0.168 0.000 1.168 21 A CA -0.156 51.798 52.037 -0.139 0.000 0.804 21 A CB -0.022 18.892 19.000 -0.143 0.000 0.834 21 A HN 0.060 nan 8.150 nan 0.000 0.482 22 D N 0.485 120.804 120.400 -0.135 0.000 2.502 22 D HA -0.042 4.598 4.640 -0.000 0.000 0.249 22 D C 0.831 176.988 176.300 -0.238 0.000 1.188 22 D CA 0.101 54.010 54.000 -0.151 0.000 0.890 22 D CB 0.383 41.151 40.800 -0.054 0.000 1.140 22 D HN 0.233 nan 8.370 nan 0.000 0.505 23 I N 4.532 124.839 120.570 -0.439 0.000 2.830 23 I HA -0.140 4.030 4.170 -0.000 0.000 0.263 23 I C 1.356 177.075 176.117 -0.664 0.000 1.230 23 I CA 0.800 61.720 61.300 -0.632 0.000 1.480 23 I CB -0.099 37.326 38.000 -0.959 0.000 1.095 23 I HN 0.312 nan 8.210 nan 0.000 0.455 24 F N -0.391 119.364 119.950 -0.326 0.000 2.558 24 F HA 0.019 4.546 4.527 -0.000 0.000 0.298 24 F C 2.299 178.024 175.800 -0.126 0.000 1.119 24 F CA 0.950 58.803 58.000 -0.245 0.000 1.451 24 F CB -0.664 38.238 39.000 -0.164 0.000 1.091 24 F HN -0.018 nan 8.300 nan 0.000 0.563 25 T N -2.579 111.998 114.554 0.039 0.000 2.959 25 T HA 0.069 4.419 4.350 -0.000 0.000 0.254 25 T C 0.598 175.285 174.700 -0.021 0.000 1.003 25 T CA 0.261 62.374 62.100 0.020 0.000 0.950 25 T CB 0.113 68.996 68.868 0.027 0.000 1.090 25 T HN -0.026 nan 8.240 nan 0.000 0.503 26 S N 1.677 117.336 115.700 -0.068 0.000 2.528 26 S HA 0.320 4.790 4.470 -0.000 0.000 0.303 26 S C 1.545 176.112 174.600 -0.056 0.000 1.123 26 S CA -0.260 57.899 58.200 -0.068 0.000 1.138 26 S CB 0.531 63.671 63.200 -0.100 0.000 0.984 26 S HN 0.384 nan 8.310 nan 0.000 0.474 27 S N 4.616 120.305 115.700 -0.017 0.000 2.400 27 S HA -0.123 4.347 4.470 -0.000 0.000 0.232 27 S C 2.052 176.646 174.600 -0.011 0.000 1.025 27 S CA 1.029 59.233 58.200 0.008 0.000 0.993 27 S CB -0.649 62.564 63.200 0.022 0.000 0.808 27 S HN 0.884 nan 8.310 nan 0.000 0.478 28 A N 2.357 125.156 122.820 -0.035 0.000 1.902 28 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 28 A C 2.416 179.948 177.584 -0.087 0.000 1.181 28 A CA 1.381 53.384 52.037 -0.056 0.000 0.623 28 A CB -0.626 18.339 19.000 -0.059 0.000 0.818 28 A HN 0.579 nan 8.150 nan 0.000 0.443 29 R N -0.609 119.829 120.500 -0.103 0.000 2.073 29 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 29 R C 2.532 178.785 176.300 -0.078 0.000 1.134 29 R CA 1.678 57.699 56.100 -0.133 0.000 0.952 29 R CB -0.380 29.817 30.300 -0.171 0.000 0.850 29 R HN 0.681 nan 8.270 nan 0.000 0.433 30 Q N 0.260 120.042 119.800 -0.029 0.000 2.077 30 Q HA -0.182 4.158 4.340 -0.000 0.000 0.206 30 Q C 1.758 177.838 176.000 0.133 0.000 0.989 30 Q CA 1.466 57.351 55.803 0.136 0.000 0.853 30 Q CB -0.189 28.677 28.738 0.214 0.000 0.907 30 Q HN 0.372 nan 8.270 nan 0.000 0.418 31 N N 0.622 119.350 118.700 0.046 0.000 2.166 31 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 31 N C 1.833 177.333 175.510 -0.017 0.000 1.019 31 N CA 1.026 54.084 53.050 0.014 0.000 0.856 31 N CB -0.237 38.241 38.487 -0.014 0.000 0.993 31 N HN 0.266 nan 8.380 nan 0.000 0.426 32 I N 0.585 121.113 120.570 -0.070 0.000 2.179 32 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 32 I C 2.108 178.245 176.117 0.033 0.000 1.088 32 I CA 0.782 62.003 61.300 -0.132 0.000 1.357 32 I CB -0.327 37.452 38.000 -0.368 0.000 1.051 32 I HN -0.104 nan 8.210 nan 0.000 0.409 33 V N 0.708 120.703 119.914 0.135 0.000 2.282 33 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 33 V C 2.583 178.798 176.094 0.202 0.000 1.057 33 V CA 1.944 64.419 62.300 0.293 0.000 1.032 33 V CB -0.803 31.197 31.823 0.295 0.000 0.645 33 V HN 0.371 nan 8.190 nan 0.000 0.447 34 R N -0.369 120.199 120.500 0.115 0.000 2.075 34 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 34 R C 2.407 178.710 176.300 0.006 0.000 1.126 34 R CA 1.426 57.545 56.100 0.031 0.000 0.963 34 R CB -0.494 29.807 30.300 0.002 0.000 0.858 34 R HN 0.551 nan 8.270 nan 0.000 0.435 35 A N 0.685 123.501 122.820 -0.005 0.000 1.930 35 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 35 A C 1.610 179.150 177.584 -0.073 0.000 1.175 35 A CA 1.272 53.288 52.037 -0.035 0.000 0.627 35 A CB 0.064 19.041 19.000 -0.039 0.000 0.815 35 A HN 0.172 nan 8.150 nan 0.000 0.443 36 E N -2.333 117.784 120.200 -0.139 0.000 2.421 36 E HA 0.264 4.614 4.350 -0.000 0.000 0.209 36 E C -0.748 175.522 176.600 -0.550 0.000 0.871 36 E CA 0.121 56.285 56.400 -0.393 0.000 1.064 36 E CB 0.383 29.664 29.700 -0.697 0.000 1.075 36 E HN 0.501 nan 8.360 nan 0.000 0.513 37 F N 1.542 121.514 119.950 0.036 0.000 2.579 37 F HA 0.273 4.800 4.527 -0.000 0.000 0.324 37 F C 0.931 176.732 175.800 0.001 0.000 1.058 37 F CA -0.967 57.046 58.000 0.023 0.000 0.944 37 F CB 1.083 40.101 39.000 0.030 0.000 1.245 37 F HN -0.180 nan 8.300 nan 0.000 0.477 38 N N -0.339 118.484 118.700 0.205 0.000 2.143 38 N HA 0.139 4.879 4.740 -0.000 0.000 0.229 38 N C -0.835 174.724 175.510 0.081 0.000 1.294 38 N CA -0.263 52.843 53.050 0.095 0.000 0.883 38 N CB 0.691 39.201 38.487 0.038 0.000 1.148 38 N HN 0.693 nan 8.380 nan 0.000 0.511 39 Q N 0.711 120.574 119.800 0.106 0.000 2.340 39 Q HA 0.542 4.882 4.340 -0.000 0.000 0.276 39 Q C -1.601 174.405 176.000 0.010 0.000 1.048 39 Q CA -0.978 54.854 55.803 0.048 0.000 0.832 39 Q CB 2.274 31.032 28.738 0.035 0.000 1.373 39 Q HN 0.370 nan 8.270 nan 0.000 0.409 40 I N -0.780 119.785 120.570 -0.009 0.000 2.562 40 I HA 0.689 4.859 4.170 -0.000 0.000 0.301 40 I C -0.781 175.288 176.117 -0.080 0.000 1.003 40 I CA -0.541 60.717 61.300 -0.071 0.000 1.127 40 I CB 2.425 40.403 38.000 -0.037 0.000 1.304 40 I HN 0.362 nan 8.210 nan 0.000 0.446 41 T N 4.339 118.814 114.554 -0.131 0.000 2.824 41 T HA 0.636 4.986 4.350 -0.000 0.000 0.280 41 T C 0.105 174.680 174.700 -0.208 0.000 0.995 41 T CA -0.444 61.591 62.100 -0.109 0.000 1.009 41 T CB 1.514 70.369 68.868 -0.022 0.000 0.955 41 T HN 0.840 nan 8.240 nan 0.000 0.452 42 A N 2.125 124.849 122.820 -0.159 0.000 2.492 42 A HA 0.199 4.519 4.320 -0.000 0.000 0.254 42 A C 1.419 178.897 177.584 -0.177 0.000 1.091 42 A CA -0.296 51.631 52.037 -0.183 0.000 0.768 42 A CB -0.058 18.863 19.000 -0.130 0.000 1.028 42 A HN 1.052 nan 8.150 nan 0.000 0.498 43 E N 1.977 121.980 120.200 -0.329 0.000 2.118 43 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 43 E C 0.802 177.402 176.600 -0.002 0.000 0.992 43 E CA 1.695 57.885 56.400 -0.350 0.000 0.804 43 E CB 0.114 29.523 29.700 -0.485 0.000 0.741 43 E HN 0.814 nan 8.360 nan 0.000 0.458 44 N N -0.752 117.896 118.700 -0.087 0.000 2.354 44 N HA 0.010 4.750 4.740 -0.000 0.000 0.253 44 N C 1.748 176.945 175.510 -0.523 0.000 1.096 44 N CA 0.531 53.488 53.050 -0.155 0.000 0.820 44 N CB 0.190 38.591 38.487 -0.144 0.000 1.610 44 N HN 0.173 nan 8.380 nan 0.000 0.501 45 I N -1.079 119.199 120.570 -0.487 0.000 3.334 45 I HA 0.136 4.306 4.170 -0.000 0.000 0.282 45 I C 1.274 177.258 176.117 -0.222 0.000 1.313 45 I CA 0.989 61.950 61.300 -0.565 0.000 1.396 45 I CB -0.182 37.690 38.000 -0.213 0.000 1.054 45 I HN -0.068 nan 8.210 nan 0.000 0.495 46 M N 0.476 120.016 119.600 -0.101 0.000 2.383 46 M HA 0.270 4.750 4.480 -0.000 0.000 0.247 46 M C 0.390 176.796 176.300 0.177 0.000 1.117 46 M CA -0.017 55.332 55.300 0.082 0.000 0.995 46 M CB 0.214 32.821 32.600 0.011 0.000 1.480 46 M HN 0.086 nan 8.290 nan 0.000 0.485 47 K N 0.491 120.982 120.400 0.152 0.000 2.230 47 K HA 0.168 4.488 4.320 -0.000 0.000 0.253 47 K C 1.065 177.923 176.600 0.431 0.000 1.008 47 K CA -0.058 56.405 56.287 0.293 0.000 0.910 47 K CB 0.784 33.507 32.500 0.370 0.000 0.994 47 K HN 0.150 nan 8.250 nan 0.000 0.495 48 M N 0.647 120.450 119.600 0.338 0.000 2.073 48 M HA -0.246 4.234 4.480 -0.000 0.000 0.258 48 M C 2.175 178.718 176.300 0.405 0.000 1.070 48 M CA 2.292 57.800 55.300 0.347 0.000 1.103 48 M CB -0.519 32.131 32.600 0.082 0.000 1.321 48 M HN 0.727 nan 8.290 nan 0.000 0.405 49 S N -0.772 115.059 115.700 0.218 0.000 2.481 49 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 49 S C 1.558 176.242 174.600 0.141 0.000 0.996 49 S CA 0.610 58.867 58.200 0.094 0.000 0.942 49 S CB -0.896 62.214 63.200 -0.150 0.000 0.768 49 S HN 0.458 nan 8.310 nan 0.000 0.520 50 Y N 1.416 121.838 120.300 0.203 0.000 2.574 50 Y HA 0.169 4.719 4.550 -0.000 0.000 0.294 50 Y C 2.210 178.201 175.900 0.151 0.000 1.142 50 Y CA 0.496 58.700 58.100 0.173 0.000 1.314 50 Y CB -0.510 38.055 38.460 0.175 0.000 0.991 50 Y HN 0.255 nan 8.280 nan 0.000 0.555 51 M N -1.174 118.612 119.600 0.310 0.000 2.618 51 M HA 0.036 4.516 4.480 -0.000 0.000 0.240 51 M C -0.918 175.103 176.300 -0.466 0.000 1.123 51 M CA 0.582 55.872 55.300 -0.016 0.000 1.060 51 M CB -1.015 31.650 32.600 0.107 0.000 1.535 51 M HN 0.087 nan 8.290 nan 0.000 0.507 52 Y N -1.078 119.177 120.300 -0.076 0.000 2.499 52 Y HA 0.415 4.965 4.550 0.000 0.000 0.347 52 Y C 0.190 176.014 175.900 -0.127 0.000 0.987 52 Y CA -1.144 56.850 58.100 -0.175 0.000 1.044 52 Y CB 1.788 40.141 38.460 -0.178 0.000 1.245 52 Y HN -0.106 nan 8.280 nan 0.000 0.461 53 S N 2.075 117.786 115.700 0.018 0.000 2.667 53 S HA 0.586 5.056 4.470 -0.000 0.000 0.304 53 S C 0.537 175.145 174.600 0.014 0.000 1.135 53 S CA 0.214 58.419 58.200 0.009 0.000 1.125 53 S CB -0.140 63.052 63.200 -0.012 0.000 0.996 53 S HN 1.294 nan 8.310 nan 0.000 0.474 54 G N 4.638 113.440 108.800 0.002 0.000 2.686 54 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.329 54 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.329 54 G C 1.097 175.991 174.900 -0.010 0.000 1.187 54 G CA 1.056 46.145 45.100 -0.018 0.000 0.965 54 G HN 1.773 nan 8.290 nan 0.000 0.549 55 S N 0.548 116.251 115.700 0.004 0.000 2.512 55 S HA 0.289 4.759 4.470 -0.000 0.000 0.216 55 S C 0.644 175.265 174.600 0.035 0.000 1.006 55 S CA 0.503 58.710 58.200 0.011 0.000 0.915 55 S CB 0.296 63.497 63.200 0.002 0.000 0.824 55 S HN 0.645 nan 8.310 nan 0.000 0.497 56 N N 1.533 120.244 118.700 0.018 0.000 2.508 56 N HA 0.453 5.193 4.740 -0.000 0.000 0.285 56 N C -0.985 174.428 175.510 -0.162 0.000 1.144 56 N CA -0.455 52.581 53.050 -0.023 0.000 0.978 56 N CB 0.306 38.795 38.487 0.004 0.000 1.180 56 N HN 0.139 nan 8.380 nan 0.000 0.484 57 F N 0.324 120.161 119.950 -0.188 0.000 2.471 57 F HA 0.126 4.653 4.527 -0.000 0.000 0.353 57 F C 1.335 176.816 175.800 -0.532 0.000 1.113 57 F CA 0.303 57.955 58.000 -0.580 0.000 1.262 57 F CB 0.646 39.254 39.000 -0.653 0.000 1.146 57 F HN 0.161 nan 8.300 nan 0.000 0.578 58 S N 3.645 119.033 115.700 -0.520 0.000 2.779 58 S HA 0.454 4.924 4.470 -0.000 0.000 0.293 58 S C -0.253 174.097 174.600 -0.417 0.000 1.150 58 S CA -0.518 57.478 58.200 -0.340 0.000 1.057 58 S CB 0.031 63.148 63.200 -0.139 0.000 1.021 58 S HN 0.455 nan 8.310 nan 0.000 0.485 59 F N 2.146 122.057 119.950 -0.064 0.000 2.678 59 F HA 0.194 4.721 4.527 -0.000 0.000 0.305 59 F C 2.261 178.097 175.800 0.059 0.000 1.090 59 F CA -0.099 57.850 58.000 -0.084 0.000 1.272 59 F CB -0.162 38.518 39.000 -0.533 0.000 1.060 59 F HN 0.462 nan 8.300 nan 0.000 0.576 60 T N 0.250 114.908 114.554 0.174 0.000 2.624 60 T HA -0.284 4.066 4.350 -0.000 0.000 0.268 60 T C 1.748 176.544 174.700 0.161 0.000 1.041 60 T CA 2.329 64.516 62.100 0.145 0.000 1.159 60 T CB -0.428 68.489 68.868 0.082 0.000 0.863 60 T HN 0.382 nan 8.240 nan 0.000 0.434 61 N N 0.432 119.232 118.700 0.167 0.000 2.333 61 N HA -0.033 4.707 4.740 -0.000 0.000 0.178 61 N C 2.212 177.859 175.510 0.228 0.000 1.018 61 N CA 0.990 54.134 53.050 0.156 0.000 0.882 61 N CB -0.002 38.582 38.487 0.162 0.000 0.984 61 N HN 0.417 nan 8.380 nan 0.000 0.434 62 S N 0.627 116.508 115.700 0.301 0.000 2.406 62 S HA -0.058 4.412 4.470 -0.000 0.000 0.228 62 S C 1.306 176.160 174.600 0.423 0.000 1.020 62 S CA 0.842 59.255 58.200 0.356 0.000 0.965 62 S CB -0.079 63.390 63.200 0.449 0.000 0.798 62 S HN 0.118 nan 8.310 nan 0.000 0.488 63 D N 1.819 122.484 120.400 0.443 0.000 2.117 63 D HA -0.088 4.552 4.640 -0.000 0.000 0.197 63 D C 2.076 178.542 176.300 0.277 0.000 0.987 63 D CA 0.948 55.177 54.000 0.381 0.000 0.829 63 D CB -0.395 40.584 40.800 0.298 0.000 0.961 63 D HN 0.439 nan 8.370 nan 0.000 0.460 64 R N 0.255 120.892 120.500 0.227 0.000 2.083 64 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 64 R C 2.292 178.829 176.300 0.395 0.000 1.137 64 R CA 0.953 57.171 56.100 0.196 0.000 0.951 64 R CB -0.455 29.841 30.300 -0.007 0.000 0.851 64 R HN 0.137 nan 8.270 nan 0.000 0.434 65 L N 0.538 122.036 121.223 0.458 0.000 2.017 65 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 65 L C 2.181 179.252 176.870 0.335 0.000 1.073 65 L CA 1.465 56.571 54.840 0.444 0.000 0.745 65 L CB -0.363 41.840 42.059 0.240 0.000 0.894 65 L HN -0.014 nan 8.230 nan 0.000 0.432 66 V N -0.770 119.299 119.914 0.258 0.000 2.490 66 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 66 V C 2.781 178.986 176.094 0.185 0.000 1.061 66 V CA 1.610 64.023 62.300 0.189 0.000 1.064 66 V CB -0.746 31.200 31.823 0.205 0.000 0.670 66 V HN 0.726 nan 8.190 nan 0.000 0.461 67 S N -0.840 114.989 115.700 0.215 0.000 2.343 67 S HA -0.321 4.149 4.470 -0.000 0.000 0.219 67 S C 1.701 176.409 174.600 0.180 0.000 1.033 67 S CA 1.839 60.142 58.200 0.171 0.000 1.014 67 S CB -0.789 62.502 63.200 0.153 0.000 0.915 67 S HN 0.658 nan 8.310 nan 0.000 0.435 68 W N 2.218 123.599 121.300 0.134 0.000 2.269 68 W HA -0.392 4.268 4.660 -0.000 0.000 0.336 68 W C 2.667 179.213 176.519 0.045 0.000 1.333 68 W CA 3.130 60.548 57.345 0.123 0.000 1.299 68 W CB -1.041 28.544 29.460 0.208 0.000 1.126 68 W HN 0.471 nan 8.180 nan 0.000 0.474 69 A N -0.189 122.772 122.820 0.235 0.000 1.908 69 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 69 A C 2.005 179.504 177.584 -0.142 0.000 1.181 69 A CA 2.876 54.931 52.037 0.030 0.000 0.627 69 A CB -1.586 17.498 19.000 0.139 0.000 0.818 69 A HN 0.535 nan 8.150 nan 0.000 0.445 70 A N -0.940 121.840 122.820 -0.067 0.000 1.929 70 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 70 A C 2.077 179.585 177.584 -0.126 0.000 1.176 70 A CA 1.392 53.387 52.037 -0.070 0.000 0.628 70 A CB -0.520 18.467 19.000 -0.023 0.000 0.816 70 A HN 0.634 nan 8.150 nan 0.000 0.444 71 Q N -0.400 119.299 119.800 -0.169 0.000 2.226 71 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 71 Q C 0.508 176.313 176.000 -0.325 0.000 0.975 71 Q CA 1.075 56.748 55.803 -0.218 0.000 0.866 71 Q CB -0.099 28.521 28.738 -0.195 0.000 0.915 71 Q HN 0.633 nan 8.270 nan 0.000 0.440 72 N N -1.298 117.106 118.700 -0.492 0.000 2.282 72 N HA 0.117 4.857 4.740 -0.000 0.000 0.240 72 N C 0.062 175.372 175.510 -0.334 0.000 1.182 72 N CA 0.592 53.318 53.050 -0.541 0.000 0.874 72 N CB 1.766 39.599 38.487 -1.090 0.000 1.126 72 N HN 0.290 nan 8.380 nan 0.000 0.516 73 G N 1.242 109.908 108.800 -0.223 0.000 2.131 73 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.223 73 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.223 73 G C -0.251 174.601 174.900 -0.080 0.000 0.990 73 G CA -0.200 44.826 45.100 -0.123 0.000 0.671 73 G HN 0.211 nan 8.290 nan 0.000 0.521 74 Q N 1.140 120.887 119.800 -0.089 0.000 2.316 74 Q HA 0.575 4.915 4.340 -0.000 0.000 0.264 74 Q C 0.720 176.714 176.000 -0.011 0.000 0.987 74 Q CA 0.143 55.934 55.803 -0.020 0.000 0.852 74 Q CB 1.748 30.497 28.738 0.018 0.000 1.287 74 Q HN 0.614 nan 8.270 nan 0.000 0.448 75 T N -1.916 112.642 114.554 0.005 0.000 2.754 75 T HA 0.566 4.916 4.350 -0.000 0.000 0.286 75 T C 0.264 174.960 174.700 -0.006 0.000 0.997 75 T CA -0.553 61.548 62.100 0.002 0.000 0.982 75 T CB 0.696 69.574 68.868 0.015 0.000 1.027 75 T HN 0.272 nan 8.240 nan 0.000 0.529 76 V N 1.378 121.270 119.914 -0.037 0.000 2.638 76 V HA 0.360 4.480 4.120 -0.000 0.000 0.306 76 V C -0.884 175.135 176.094 -0.125 0.000 1.052 76 V CA -0.965 61.282 62.300 -0.088 0.000 0.885 76 V CB 1.335 33.074 31.823 -0.140 0.000 0.999 76 V HN 1.075 nan 8.190 nan 0.000 0.424 77 H N 2.791 121.728 119.070 -0.221 0.000 2.594 77 H HA 0.624 5.180 4.556 -0.000 0.000 0.304 77 H C 0.422 175.529 175.328 -0.369 0.000 1.068 77 H CA 0.163 56.055 56.048 -0.261 0.000 1.308 77 H CB 1.336 30.995 29.762 -0.172 0.000 1.409 77 H HN 0.820 nan 8.280 nan 0.000 0.460 78 G N 3.381 111.536 108.800 -1.075 0.000 2.355 78 G HA2 0.268 4.228 3.960 -0.000 0.000 0.276 78 G HA3 0.268 4.228 3.960 -0.000 0.000 0.276 78 G C -1.119 173.468 174.900 -0.522 0.000 1.198 78 G CA -0.276 44.067 45.100 -1.263 0.000 0.876 78 G HN 0.818 nan 8.290 nan 0.000 0.478 79 H N 0.891 119.808 119.070 -0.255 0.000 3.092 79 H HA 0.629 5.185 4.556 -0.000 0.000 0.308 79 H C -0.543 174.836 175.328 0.084 0.000 1.047 79 H CA 0.004 56.016 56.048 -0.059 0.000 1.466 79 H CB 0.877 30.618 29.762 -0.034 0.000 1.597 79 H HN 0.741 nan 8.280 nan 0.000 0.512 80 A N 4.632 127.406 122.820 -0.076 0.000 2.549 80 A HA 0.345 4.665 4.320 -0.000 0.000 0.297 80 A C 0.031 177.692 177.584 0.129 0.000 1.061 80 A CA -0.737 51.311 52.037 0.017 0.000 0.690 80 A CB 0.985 19.816 19.000 -0.282 0.000 1.287 80 A HN 0.693 nan 8.150 nan 0.000 0.402 81 L N 0.490 121.729 121.223 0.027 0.000 2.056 81 L HA 0.010 4.350 4.340 -0.000 0.000 0.207 81 L C 0.012 176.911 176.870 0.049 0.000 1.078 81 L CA 1.248 56.043 54.840 -0.075 0.000 0.749 81 L CB -0.150 41.679 42.059 -0.382 0.000 0.901 81 L HN 0.476 nan 8.230 nan 0.000 0.433 82 V N -1.480 118.427 119.914 -0.012 0.000 2.525 82 V HA 0.387 4.507 4.120 -0.000 0.000 0.299 82 V C -1.422 174.745 176.094 0.122 0.000 1.034 82 V CA -0.635 61.620 62.300 -0.075 0.000 0.863 82 V CB 2.014 33.736 31.823 -0.169 0.000 0.999 82 V HN 0.209 nan 8.190 nan 0.000 0.423 83 W N 5.142 126.392 121.300 -0.083 0.000 3.571 83 W HA 0.468 5.128 4.660 -0.000 0.000 0.294 83 W C 0.788 177.436 176.519 0.215 0.000 1.257 83 W CA -0.893 56.491 57.345 0.064 0.000 1.206 83 W CB 1.339 30.756 29.460 -0.072 0.000 1.325 83 W HN 0.780 nan 8.180 nan 0.000 0.546 84 H N 0.976 120.004 119.070 -0.070 0.000 2.482 84 H HA 0.300 4.856 4.556 0.000 0.000 0.286 84 H C -1.611 173.468 175.328 -0.415 0.000 1.017 84 H CA 0.181 56.193 56.048 -0.060 0.000 1.322 84 H CB -1.323 28.463 29.762 0.041 0.000 1.426 84 H HN 0.038 nan 8.280 nan 0.000 0.546 85 P HA -0.001 nan 4.420 nan 0.000 0.271 85 P C 1.127 178.028 177.300 -0.664 0.000 1.216 85 P CA 0.724 63.240 63.100 -0.974 0.000 0.776 85 P CB 1.206 32.108 31.700 -1.330 0.000 0.881 86 S N 2.697 118.199 115.700 -0.330 0.000 2.383 86 S HA -0.243 4.227 4.470 -0.000 0.000 0.227 86 S C 1.897 176.370 174.600 -0.213 0.000 1.026 86 S CA 1.220 59.286 58.200 -0.223 0.000 0.981 86 S CB -1.680 61.457 63.200 -0.105 0.000 0.818 86 S HN 0.580 nan 8.310 nan 0.000 0.472 87 Y N 3.131 123.338 120.300 -0.154 0.000 2.298 87 Y HA -0.086 4.464 4.550 -0.000 0.000 0.287 87 Y C 1.977 177.814 175.900 -0.104 0.000 1.164 87 Y CA 1.235 59.270 58.100 -0.107 0.000 1.229 87 Y CB -0.982 37.441 38.460 -0.062 0.000 0.977 87 Y HN 0.544 nan 8.280 nan 0.000 0.538 88 Q N 0.640 120.053 119.800 -0.644 0.000 2.179 88 Q HA 0.336 4.676 4.340 -0.000 0.000 0.213 88 Q C -0.632 175.192 176.000 -0.294 0.000 0.833 88 Q CA -0.035 55.530 55.803 -0.396 0.000 0.990 88 Q CB -0.317 28.227 28.738 -0.324 0.000 1.132 88 Q HN 0.516 nan 8.270 nan 0.000 0.493 89 L N 2.846 123.862 121.223 -0.344 0.000 2.319 89 L HA 0.428 4.768 4.340 -0.000 0.000 0.280 89 L C -2.033 174.556 176.870 -0.468 0.000 1.099 89 L CA -2.200 52.407 54.840 -0.388 0.000 0.828 89 L CB 0.553 42.379 42.059 -0.389 0.000 1.150 89 L HN 0.068 nan 8.230 nan 0.000 0.442 90 P HA 0.059 nan 4.420 nan 0.000 0.269 90 P C 0.045 176.865 177.300 -0.799 0.000 1.217 90 P CA -0.297 62.281 63.100 -0.869 0.000 0.783 90 P CB 0.496 31.318 31.700 -1.464 0.000 0.898 91 N N 0.784 119.141 118.700 -0.572 0.000 2.272 91 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 91 N C 1.603 176.956 175.510 -0.262 0.000 1.014 91 N CA 1.092 53.937 53.050 -0.341 0.000 0.870 91 N CB -0.528 37.832 38.487 -0.213 0.000 0.975 91 N HN 0.684 nan 8.380 nan 0.000 0.433 92 W N 0.682 121.820 121.300 -0.270 0.000 2.465 92 W HA 0.194 4.854 4.660 -0.000 0.000 0.268 92 W C 0.156 176.570 176.519 -0.176 0.000 1.242 92 W CA 0.128 57.346 57.345 -0.210 0.000 1.248 92 W CB -0.401 28.915 29.460 -0.241 0.000 1.118 92 W HN -0.077 nan 8.180 nan 0.000 0.587 93 A N 2.060 124.534 122.820 -0.578 0.000 3.056 93 A HA 0.418 4.738 4.320 -0.000 0.000 0.274 93 A C -0.369 177.175 177.584 -0.066 0.000 1.661 93 A CA 0.073 51.805 52.037 -0.508 0.000 1.363 93 A CB -0.350 18.040 19.000 -1.016 0.000 1.139 93 A HN 0.110 nan 8.150 nan 0.000 0.598 94 S N 0.029 115.855 115.700 0.210 0.000 2.541 94 S HA 0.330 4.800 4.470 -0.000 0.000 0.280 94 S C 0.242 174.903 174.600 0.102 0.000 1.112 94 S CA -0.613 57.634 58.200 0.078 0.000 0.925 94 S CB 1.109 64.337 63.200 0.047 0.000 1.067 94 S HN 0.545 nan 8.310 nan 0.000 0.479 95 D N 2.125 122.503 120.400 -0.037 0.000 2.263 95 D HA -0.039 4.601 4.640 -0.000 0.000 0.208 95 D C 1.095 177.375 176.300 -0.033 0.000 0.971 95 D CA 1.037 54.986 54.000 -0.086 0.000 0.867 95 D CB 0.170 40.913 40.800 -0.094 0.000 0.929 95 D HN 0.419 nan 8.370 nan 0.000 0.492 96 S N 0.295 115.995 115.700 0.001 0.000 2.593 96 S HA -0.043 4.427 4.470 -0.000 0.000 0.217 96 S C 0.714 175.338 174.600 0.040 0.000 0.966 96 S CA -0.347 57.858 58.200 0.008 0.000 0.914 96 S CB 0.067 63.268 63.200 0.001 0.000 0.776 96 S HN 0.151 nan 8.310 nan 0.000 0.523 97 N N 1.905 120.662 118.700 0.095 0.000 2.415 97 N HA 0.368 5.108 4.740 -0.000 0.000 0.246 97 N C 0.667 176.258 175.510 0.134 0.000 1.078 97 N CA -0.115 53.020 53.050 0.142 0.000 0.942 97 N CB 0.956 39.589 38.487 0.242 0.000 1.140 97 N HN 0.083 nan 8.380 nan 0.000 0.501 98 A N 3.912 126.777 122.820 0.076 0.000 2.070 98 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 98 A C 1.456 179.081 177.584 0.068 0.000 1.159 98 A CA 0.994 53.061 52.037 0.050 0.000 0.656 98 A CB -0.169 18.845 19.000 0.023 0.000 0.800 98 A HN 0.717 nan 8.150 nan 0.000 0.453 99 N N -1.145 117.608 118.700 0.089 0.000 2.313 99 N HA 0.062 4.802 4.740 -0.000 0.000 0.207 99 N C 0.800 176.381 175.510 0.119 0.000 1.141 99 N CA -0.068 53.026 53.050 0.074 0.000 0.830 99 N CB -0.249 38.260 38.487 0.035 0.000 1.008 99 N HN 0.498 nan 8.380 nan 0.000 0.481 100 F N 2.296 122.270 119.950 0.039 0.000 2.063 100 F HA -0.227 4.300 4.527 0.000 0.000 0.298 100 F C 2.241 178.098 175.800 0.094 0.000 1.109 100 F CA 1.771 59.846 58.000 0.125 0.000 1.212 100 F CB 0.121 39.192 39.000 0.120 0.000 0.973 100 F HN -0.014 nan 8.300 nan 0.000 0.480 101 R N -0.354 120.328 120.500 0.303 0.000 2.096 101 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 101 R C 2.350 178.747 176.300 0.162 0.000 1.127 101 R CA 1.606 57.822 56.100 0.194 0.000 0.968 101 R CB -0.608 29.656 30.300 -0.060 0.000 0.861 101 R HN 0.491 nan 8.270 nan 0.000 0.440 102 Q N 0.564 120.398 119.800 0.057 0.000 2.079 102 Q HA -0.169 4.171 4.340 -0.000 0.000 0.200 102 Q C 1.124 177.059 176.000 -0.108 0.000 0.974 102 Q CA 1.564 57.370 55.803 0.005 0.000 0.840 102 Q CB 0.166 28.899 28.738 -0.008 0.000 0.898 102 Q HN 0.252 nan 8.270 nan 0.000 0.430 103 D N -0.393 119.836 120.400 -0.286 0.000 2.183 103 D HA -0.117 4.523 4.640 -0.000 0.000 0.203 103 D C 1.488 177.147 176.300 -1.067 0.000 0.969 103 D CA 0.556 54.113 54.000 -0.739 0.000 0.842 103 D CB -0.166 40.033 40.800 -1.001 0.000 0.957 103 D HN 0.235 nan 8.370 nan 0.000 0.484 104 F N 1.966 121.393 119.950 -0.871 0.000 2.084 104 F HA -0.120 4.407 4.527 0.000 0.000 0.296 104 F C 2.258 178.013 175.800 -0.074 0.000 1.111 104 F CA 1.623 59.361 58.000 -0.437 0.000 1.224 104 F CB -0.331 38.736 39.000 0.111 0.000 0.991 104 F HN -0.068 nan 8.300 nan 0.000 0.471 105 A N 0.962 123.872 122.820 0.150 0.000 1.873 105 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 105 A C 2.426 179.993 177.584 -0.028 0.000 1.193 105 A CA 2.187 54.272 52.037 0.080 0.000 0.629 105 A CB -1.118 17.971 19.000 0.148 0.000 0.826 105 A HN 0.526 nan 8.150 nan 0.000 0.447 106 R N -1.525 118.955 120.500 -0.034 0.000 2.096 106 R HA -0.208 4.132 4.340 -0.000 0.000 0.235 106 R C 2.253 178.613 176.300 0.100 0.000 1.127 106 R CA 1.685 57.794 56.100 0.015 0.000 0.968 106 R CB -0.566 29.758 30.300 0.039 0.000 0.861 106 R HN 0.816 nan 8.270 nan 0.000 0.440 107 H N 0.982 120.086 119.070 0.057 0.000 2.267 107 H HA -0.155 4.401 4.556 0.000 0.000 0.297 107 H C 2.051 177.390 175.328 0.019 0.000 1.080 107 H CA 2.373 58.563 56.048 0.237 0.000 1.278 107 H CB -0.012 29.928 29.762 0.296 0.000 1.365 107 H HN 0.159 nan 8.280 nan 0.000 0.489 108 I N 1.092 121.588 120.570 -0.124 0.000 2.127 108 I HA -0.264 3.906 4.170 -0.000 0.000 0.241 108 I C 2.137 178.109 176.117 -0.242 0.000 1.075 108 I CA 1.405 62.552 61.300 -0.255 0.000 1.334 108 I CB -1.154 36.682 38.000 -0.273 0.000 1.040 108 I HN 0.237 nan 8.210 nan 0.000 0.405 109 D N 0.803 121.103 120.400 -0.167 0.000 2.117 109 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 109 D C 2.253 178.436 176.300 -0.196 0.000 0.987 109 D CA 1.625 55.539 54.000 -0.143 0.000 0.829 109 D CB -0.257 40.487 40.800 -0.093 0.000 0.961 109 D HN 0.300 nan 8.370 nan 0.000 0.460 110 T N 0.110 114.502 114.554 -0.271 0.000 2.770 110 T HA -0.040 4.310 4.350 -0.000 0.000 0.263 110 T C 2.242 176.730 174.700 -0.355 0.000 1.039 110 T CA 0.587 62.439 62.100 -0.413 0.000 1.142 110 T CB -0.240 68.102 68.868 -0.876 0.000 0.868 110 T HN -0.047 nan 8.240 nan 0.000 0.435 111 V N 1.725 121.455 119.914 -0.307 0.000 2.379 111 V HA -0.085 4.035 4.120 -0.000 0.000 0.245 111 V C 2.900 178.993 176.094 -0.002 0.000 1.044 111 V CA 1.547 63.786 62.300 -0.102 0.000 1.036 111 V CB -1.168 30.584 31.823 -0.119 0.000 0.664 111 V HN 0.503 nan 8.190 nan 0.000 0.453 112 A N 0.169 122.891 122.820 -0.164 0.000 1.908 112 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 112 A C 2.399 179.992 177.584 0.014 0.000 1.181 112 A CA 2.238 54.220 52.037 -0.091 0.000 0.627 112 A CB -0.784 18.064 19.000 -0.254 0.000 0.818 112 A HN 0.569 nan 8.150 nan 0.000 0.445 113 A N -1.608 121.157 122.820 -0.091 0.000 1.930 113 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 113 A C 2.107 179.581 177.584 -0.182 0.000 1.175 113 A CA 1.584 53.556 52.037 -0.109 0.000 0.627 113 A CB -0.882 18.044 19.000 -0.124 0.000 0.815 113 A HN 0.766 nan 8.150 nan 0.000 0.443 114 H N -1.783 117.035 119.070 -0.420 0.000 2.423 114 H HA -0.057 4.499 4.556 -0.000 0.000 0.297 114 H C 0.635 175.547 175.328 -0.694 0.000 1.075 114 H CA 1.406 57.011 56.048 -0.738 0.000 1.342 114 H CB -0.072 28.807 29.762 -1.472 0.000 1.395 114 H HN 0.457 nan 8.280 nan 0.000 0.530 115 F N 0.306 120.161 119.950 -0.158 0.000 2.660 115 F HA 0.289 4.816 4.527 -0.000 0.000 0.302 115 F C 2.233 178.005 175.800 -0.046 0.000 1.103 115 F CA 0.375 58.327 58.000 -0.080 0.000 1.340 115 F CB -0.163 38.950 39.000 0.189 0.000 1.048 115 F HN 0.181 nan 8.300 nan 0.000 0.551 116 A N 0.334 123.174 122.820 0.034 0.000 1.892 116 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 116 A C 2.406 180.030 177.584 0.068 0.000 1.188 116 A CA 1.986 54.067 52.037 0.073 0.000 0.631 116 A CB -1.207 17.800 19.000 0.012 0.000 0.822 116 A HN 0.382 nan 8.150 nan 0.000 0.447 117 G N -1.942 106.867 108.800 0.016 0.000 3.434 117 G HA2 0.346 4.306 3.960 -0.000 0.000 0.258 117 G HA3 0.346 4.306 3.960 -0.000 0.000 0.258 117 G C 0.948 175.866 174.900 0.030 0.000 1.128 117 G CA 0.293 45.408 45.100 0.025 0.000 0.792 117 G HN 0.591 nan 8.290 nan 0.000 0.539 118 Q N -0.768 119.065 119.800 0.055 0.000 2.316 118 Q HA 0.266 4.606 4.340 -0.000 0.000 0.235 118 Q C -0.208 175.804 176.000 0.020 0.000 0.863 118 Q CA 0.226 56.063 55.803 0.056 0.000 0.939 118 Q CB 1.965 30.770 28.738 0.111 0.000 1.108 118 Q HN 0.231 nan 8.270 nan 0.000 0.522 119 V N 1.174 121.083 119.914 -0.009 0.000 2.531 119 V HA 0.141 4.261 4.120 -0.000 0.000 0.301 119 V C 0.430 176.461 176.094 -0.104 0.000 1.034 119 V CA -0.512 61.687 62.300 -0.168 0.000 0.865 119 V CB 1.952 33.525 31.823 -0.417 0.000 0.995 119 V HN 0.063 nan 8.190 nan 0.000 0.424 120 K N 2.554 122.910 120.400 -0.074 0.000 2.103 120 K HA 0.043 4.363 4.320 -0.000 0.000 0.204 120 K C 0.564 177.212 176.600 0.081 0.000 1.052 120 K CA 1.316 57.619 56.287 0.027 0.000 0.945 120 K CB 0.308 32.839 32.500 0.051 0.000 0.722 120 K HN 0.829 nan 8.250 nan 0.000 0.443 121 S N -1.819 113.898 115.700 0.028 0.000 2.550 121 S HA 0.456 4.926 4.470 -0.000 0.000 0.270 121 S C -1.689 172.838 174.600 -0.122 0.000 1.145 121 S CA -1.105 57.226 58.200 0.218 0.000 0.852 121 S CB 0.800 64.319 63.200 0.532 0.000 1.119 121 S HN 0.272 nan 8.310 nan 0.000 0.465 122 W N 0.711 122.071 121.300 0.101 0.000 2.785 122 W HA 0.428 5.088 4.660 -0.000 0.000 0.333 122 W C -1.149 175.368 176.519 -0.002 0.000 1.062 122 W CA -0.371 56.897 57.345 -0.129 0.000 1.233 122 W CB 1.655 31.080 29.460 -0.059 0.000 1.413 122 W HN 0.582 nan 8.180 nan 0.000 0.489 123 D N 2.828 123.286 120.400 0.095 0.000 2.348 123 D HA 0.039 4.679 4.640 -0.000 0.000 0.259 123 D C 1.001 177.390 176.300 0.149 0.000 1.296 123 D CA 0.344 54.471 54.000 0.210 0.000 0.931 123 D CB 1.291 42.191 40.800 0.167 0.000 1.067 123 D HN 0.088 nan 8.370 nan 0.000 0.503 124 V N 2.528 122.457 119.914 0.025 0.000 2.273 124 V HA -0.081 4.039 4.120 -0.000 0.000 0.242 124 V C 1.022 176.980 176.094 -0.228 0.000 1.035 124 V CA 0.878 63.001 62.300 -0.296 0.000 1.013 124 V CB 0.154 31.440 31.823 -0.896 0.000 0.652 124 V HN 0.284 nan 8.190 nan 0.000 0.452 125 V N 1.045 120.905 119.914 -0.089 0.000 2.495 125 V HA 0.476 4.596 4.120 -0.000 0.000 0.298 125 V C -0.736 175.392 176.094 0.057 0.000 1.031 125 V CA -0.668 61.715 62.300 0.138 0.000 0.871 125 V CB 1.622 33.663 31.823 0.363 0.000 0.988 125 V HN 0.479 nan 8.190 nan 0.000 0.432 126 N N 2.406 121.150 118.700 0.074 0.000 2.372 126 N HA 0.377 5.117 4.740 -0.000 0.000 0.285 126 N C -0.211 175.455 175.510 0.260 0.000 1.008 126 N CA -0.414 52.593 53.050 -0.073 0.000 0.880 126 N CB 1.122 39.401 38.487 -0.346 0.000 1.239 126 N HN 0.751 nan 8.380 nan 0.000 0.484 127 E N 1.154 121.464 120.200 0.183 0.000 2.340 127 E HA -0.247 4.103 4.350 -0.000 0.000 0.240 127 E C 0.012 176.910 176.600 0.497 0.000 1.154 127 E CA 0.556 57.227 56.400 0.450 0.000 0.717 127 E CB -1.460 28.735 29.700 0.825 0.000 1.250 127 E HN 0.616 nan 8.360 nan 0.000 0.386 128 A N -0.039 123.113 122.820 0.553 0.000 2.119 128 A HA 0.099 4.419 4.320 -0.000 0.000 0.216 128 A C 0.990 178.799 177.584 0.374 0.000 1.152 128 A CA 0.324 52.700 52.037 0.565 0.000 0.708 128 A CB 0.210 19.618 19.000 0.680 0.000 0.805 128 A HN 0.274 nan 8.150 nan 0.000 0.460 129 L N -0.330 121.031 121.223 0.231 0.000 2.371 129 L HA 0.308 4.648 4.340 -0.000 0.000 0.272 129 L C 0.217 177.104 176.870 0.027 0.000 1.124 129 L CA -0.794 54.061 54.840 0.026 0.000 0.816 129 L CB 0.638 42.663 42.059 -0.056 0.000 1.129 129 L HN 0.394 nan 8.230 nan 0.000 0.448 130 F N 3.345 123.234 119.950 -0.100 0.000 2.607 130 F HA 0.036 4.563 4.527 0.000 0.000 0.374 130 F C 0.279 176.028 175.800 -0.086 0.000 1.104 130 F CA 0.239 58.190 58.000 -0.081 0.000 1.296 130 F CB 0.308 39.258 39.000 -0.084 0.000 1.085 130 F HN 0.433 nan 8.300 nan 0.000 0.584 131 D N 3.695 123.480 120.400 -1.025 0.000 2.757 131 D HA 0.143 4.783 4.640 -0.000 0.000 0.249 131 D C 0.365 176.036 176.300 -1.048 0.000 1.168 131 D CA -0.155 53.371 54.000 -0.790 0.000 0.870 131 D CB 2.113 42.694 40.800 -0.365 0.000 1.411 131 D HN 0.640 nan 8.370 nan 0.000 0.525 132 S N 2.090 117.375 115.700 -0.692 0.000 2.419 132 S HA -0.129 4.341 4.470 -0.000 0.000 0.233 132 S C 1.825 176.335 174.600 -0.151 0.000 1.016 132 S CA 0.825 58.852 58.200 -0.290 0.000 0.974 132 S CB 0.013 63.211 63.200 -0.005 0.000 0.786 132 S HN 0.504 nan 8.310 nan 0.000 0.492 133 A N 0.858 123.597 122.820 -0.135 0.000 2.119 133 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 133 A C 1.028 178.613 177.584 0.001 0.000 1.152 133 A CA 1.048 53.060 52.037 -0.040 0.000 0.708 133 A CB -0.095 18.908 19.000 0.005 0.000 0.805 133 A HN 0.424 nan 8.150 nan 0.000 0.460 134 D N -0.864 119.508 120.400 -0.046 0.000 2.978 134 D HA 0.206 4.846 4.640 -0.000 0.000 0.268 134 D C -1.540 174.749 176.300 -0.018 0.000 1.252 134 D CA -0.318 53.716 54.000 0.056 0.000 0.771 134 D CB 0.063 41.009 40.800 0.243 0.000 1.361 134 D HN -0.003 nan 8.370 nan 0.000 0.558 135 D N 1.569 121.959 120.400 -0.016 0.000 2.517 135 D HA 0.269 4.909 4.640 -0.000 0.000 0.301 135 D C -1.364 174.969 176.300 0.056 0.000 1.202 135 D CA -1.829 52.180 54.000 0.016 0.000 0.910 135 D CB 1.296 42.158 40.800 0.102 0.000 1.021 135 D HN 0.129 nan 8.370 nan 0.000 0.499 136 P HA -0.058 nan 4.420 nan 0.000 0.226 136 P C 0.576 177.904 177.300 0.047 0.000 1.153 136 P CA 0.631 63.769 63.100 0.063 0.000 0.777 136 P CB 0.562 32.315 31.700 0.088 0.000 0.794 137 D N -0.194 120.229 120.400 0.040 0.000 2.269 137 D HA -0.032 4.608 4.640 -0.000 0.000 0.208 137 D C 1.613 177.930 176.300 0.029 0.000 0.963 137 D CA 1.477 55.491 54.000 0.023 0.000 0.864 137 D CB -0.208 40.596 40.800 0.008 0.000 0.936 137 D HN 0.265 nan 8.370 nan 0.000 0.505 138 G N 1.358 110.189 108.800 0.052 0.000 2.179 138 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 138 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 138 G C 1.145 176.073 174.900 0.046 0.000 0.977 138 G CA 0.192 45.323 45.100 0.052 0.000 0.641 138 G HN 0.292 nan 8.290 nan 0.000 0.533 139 R N 0.756 121.281 120.500 0.041 0.000 2.280 139 R HA 0.371 4.711 4.340 -0.000 0.000 0.195 139 R C 1.763 178.044 176.300 -0.031 0.000 0.935 139 R CA 0.931 57.033 56.100 0.003 0.000 1.033 139 R CB -0.084 30.210 30.300 -0.010 0.000 0.964 139 R HN 1.520 nan 8.270 nan 0.000 0.489 140 G N 1.074 109.878 108.800 0.007 0.000 2.645 140 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.239 140 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.239 140 G C -0.501 174.094 174.900 -0.508 0.000 1.331 140 G CA -0.071 44.917 45.100 -0.187 0.000 0.890 140 G HN 0.272 nan 8.290 nan 0.000 0.572 141 S N -0.021 115.093 115.700 -0.975 0.000 2.489 141 S HA 0.633 5.103 4.470 -0.000 0.000 0.277 141 S C 0.515 174.890 174.600 -0.375 0.000 1.230 141 S CA 0.712 58.354 58.200 -0.930 0.000 1.053 141 S CB 0.623 63.173 63.200 -1.084 0.000 0.955 141 S HN 2.070 nan 8.310 nan 0.000 0.488 142 A N 5.131 127.811 122.820 -0.232 0.000 2.654 142 A HA 0.536 4.856 4.320 -0.000 0.000 0.345 142 A C 0.480 178.123 177.584 0.098 0.000 1.368 142 A CA -0.669 51.322 52.037 -0.077 0.000 0.895 142 A CB -0.872 18.046 19.000 -0.138 0.000 1.143 142 A HN 1.104 nan 8.150 nan 0.000 0.490 143 N N 0.836 119.573 118.700 0.062 0.000 2.747 143 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 143 N C 0.973 176.551 175.510 0.114 0.000 1.107 143 N CA 2.338 55.464 53.050 0.126 0.000 0.707 143 N CB -0.873 37.747 38.487 0.221 0.000 1.054 143 N HN 1.920 nan 8.380 nan 0.000 0.555 144 G N -3.166 105.627 108.800 -0.012 0.000 2.195 144 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.246 144 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.246 144 G C -0.172 174.600 174.900 -0.212 0.000 0.984 144 G CA 0.273 45.301 45.100 -0.121 0.000 0.633 144 G HN 0.424 nan 8.290 nan 0.000 0.525 145 Y N 0.684 120.990 120.300 0.010 0.000 2.352 145 Y HA 0.616 5.166 4.550 -0.000 0.000 0.326 145 Y C 0.995 176.850 175.900 -0.075 0.000 1.166 145 Y CA -0.854 57.245 58.100 -0.002 0.000 1.182 145 Y CB 0.847 39.308 38.460 0.001 0.000 1.216 145 Y HN 0.213 nan 8.280 nan 0.000 0.474 146 R N 2.683 123.284 120.500 0.169 0.000 2.370 146 R HA 0.086 4.426 4.340 -0.000 0.000 0.309 146 R C -0.706 175.536 176.300 -0.097 0.000 1.059 146 R CA -0.134 56.020 56.100 0.090 0.000 0.981 146 R CB 0.359 30.700 30.300 0.069 0.000 0.972 146 R HN 0.793 nan 8.270 nan 0.000 0.437 147 Q N 3.178 122.878 119.800 -0.167 0.000 3.247 147 Q HA 0.057 4.397 4.340 -0.000 0.000 0.326 147 Q C 0.100 176.097 176.000 -0.004 0.000 1.402 147 Q CA -0.252 55.434 55.803 -0.194 0.000 0.994 147 Q CB 0.606 29.249 28.738 -0.159 0.000 1.647 147 Q HN 0.728 nan 8.270 nan 0.000 0.523 148 S N -1.457 114.269 115.700 0.043 0.000 2.587 148 S HA -0.008 4.462 4.470 -0.000 0.000 0.260 148 S C 1.292 175.863 174.600 -0.047 0.000 1.353 148 S CA -0.554 57.670 58.200 0.040 0.000 0.995 148 S CB 1.159 64.470 63.200 0.186 0.000 0.912 148 S HN 0.325 nan 8.310 nan 0.000 0.568 149 V N 1.310 121.097 119.914 -0.213 0.000 2.380 149 V HA -0.147 3.973 4.120 -0.000 0.000 0.251 149 V C 1.812 177.626 176.094 -0.467 0.000 1.063 149 V CA 2.083 64.156 62.300 -0.377 0.000 1.055 149 V CB -1.165 30.405 31.823 -0.422 0.000 0.657 149 V HN 0.817 nan 8.190 nan 0.000 0.455 150 F N -0.931 118.968 119.950 -0.086 0.000 2.146 150 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 150 F C 2.239 177.734 175.800 -0.509 0.000 1.096 150 F CA 2.053 59.873 58.000 -0.301 0.000 1.275 150 F CB -1.249 37.306 39.000 -0.741 0.000 1.008 150 F HN 0.269 nan 8.300 nan 0.000 0.480 151 Y N 1.378 121.451 120.300 -0.378 0.000 2.114 151 Y HA -0.193 4.357 4.550 -0.000 0.000 0.284 151 Y C 2.556 178.443 175.900 -0.022 0.000 1.143 151 Y CA 1.546 59.616 58.100 -0.050 0.000 1.135 151 Y CB -0.391 38.130 38.460 0.103 0.000 0.980 151 Y HN -0.132 nan 8.280 nan 0.000 0.499 152 R N -0.326 120.252 120.500 0.131 0.000 2.083 152 R HA -0.213 4.127 4.340 -0.000 0.000 0.237 152 R C 2.178 178.372 176.300 -0.177 0.000 1.137 152 R CA 1.706 57.798 56.100 -0.013 0.000 0.951 152 R CB -0.512 29.751 30.300 -0.061 0.000 0.851 152 R HN 0.406 nan 8.270 nan 0.000 0.434 153 Q N -0.316 119.281 119.800 -0.337 0.000 2.224 153 Q HA -0.087 4.253 4.340 -0.000 0.000 0.203 153 Q C 1.725 177.518 176.000 -0.345 0.000 0.970 153 Q CA 1.315 56.812 55.803 -0.510 0.000 0.865 153 Q CB 0.009 27.998 28.738 -1.247 0.000 0.922 153 Q HN 0.329 nan 8.270 nan 0.000 0.445 154 F N -0.456 119.325 119.950 -0.281 0.000 2.754 154 F HA 0.186 4.713 4.527 -0.000 0.000 0.297 154 F C 1.500 177.171 175.800 -0.216 0.000 1.122 154 F CA 0.652 58.539 58.000 -0.189 0.000 1.400 154 F CB 0.244 39.187 39.000 -0.095 0.000 1.117 154 F HN 0.171 nan 8.300 nan 0.000 0.587 155 G N 0.605 109.320 108.800 -0.141 0.000 2.198 155 G HA2 0.049 4.009 3.960 -0.000 0.000 0.260 155 G HA3 0.049 4.009 3.960 -0.000 0.000 0.260 155 G C 0.531 175.212 174.900 -0.365 0.000 1.025 155 G CA 0.220 45.200 45.100 -0.200 0.000 0.769 155 G HN 1.003 nan 8.290 nan 0.000 0.507 156 G N -1.888 106.479 108.800 -0.723 0.000 2.356 156 G HA2 0.579 4.539 3.960 -0.000 0.000 0.288 156 G HA3 0.579 4.539 3.960 -0.000 0.000 0.288 156 G C -2.424 172.103 174.900 -0.622 0.000 1.302 156 G CA 0.274 44.842 45.100 -0.887 0.000 0.887 156 G HN 0.400 nan 8.290 nan 0.000 0.521 157 P HA 0.174 nan 4.420 nan 0.000 0.257 157 P C 0.562 177.653 177.300 -0.348 0.000 1.281 157 P CA 0.514 63.403 63.100 -0.353 0.000 0.826 157 P CB 0.313 31.555 31.700 -0.763 0.000 1.237 158 E N -0.340 119.743 120.200 -0.195 0.000 2.472 158 E HA -0.171 4.179 4.350 -0.000 0.000 0.200 158 E C 1.590 178.017 176.600 -0.289 0.000 1.046 158 E CA 0.793 57.110 56.400 -0.138 0.000 0.871 158 E CB -1.110 28.605 29.700 0.025 0.000 0.806 158 E HN 0.511 nan 8.360 nan 0.000 0.533 159 Y N -0.719 119.194 120.300 -0.645 0.000 2.421 159 Y HA -0.005 4.545 4.550 -0.000 0.000 0.292 159 Y C 1.641 177.370 175.900 -0.284 0.000 1.136 159 Y CA 0.548 57.956 58.100 -1.153 0.000 1.255 159 Y CB -0.397 37.176 38.460 -1.478 0.000 0.991 159 Y HN -0.020 nan 8.280 nan 0.000 0.552 160 I N 0.960 121.042 120.570 -0.813 0.000 2.193 160 I HA -0.223 3.947 4.170 -0.000 0.000 0.240 160 I C 1.763 177.911 176.117 0.051 0.000 1.084 160 I CA 1.634 62.714 61.300 -0.366 0.000 1.365 160 I CB -0.501 37.293 38.000 -0.343 0.000 1.064 160 I HN 0.140 nan 8.210 nan 0.000 0.410 161 D N 0.886 121.270 120.400 -0.027 0.000 2.133 161 D HA -0.288 4.352 4.640 -0.000 0.000 0.192 161 D C 1.974 178.356 176.300 0.137 0.000 1.001 161 D CA 1.674 55.710 54.000 0.060 0.000 0.844 161 D CB -0.253 40.550 40.800 0.006 0.000 0.944 161 D HN 0.413 nan 8.370 nan 0.000 0.447 162 E N 0.247 120.512 120.200 0.109 0.000 2.150 162 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 162 E C 1.871 178.607 176.600 0.226 0.000 0.985 162 E CA 1.236 57.757 56.400 0.202 0.000 0.814 162 E CB -0.131 29.736 29.700 0.278 0.000 0.752 162 E HN 0.236 nan 8.360 nan 0.000 0.466 163 A N -0.130 122.822 122.820 0.220 0.000 1.897 163 A HA -0.050 4.270 4.320 -0.000 0.000 0.215 163 A C 1.909 179.453 177.584 -0.065 0.000 1.181 163 A CA 1.056 53.128 52.037 0.059 0.000 0.620 163 A CB -0.791 18.229 19.000 0.032 0.000 0.821 163 A HN 0.368 nan 8.150 nan 0.000 0.443 164 F N 0.204 120.175 119.950 0.034 0.000 2.113 164 F HA -0.135 4.392 4.527 -0.000 0.000 0.297 164 F C 2.608 178.419 175.800 0.019 0.000 1.103 164 F CA 1.791 59.806 58.000 0.024 0.000 1.248 164 F CB -0.313 38.701 39.000 0.024 0.000 0.999 164 F HN 0.100 nan 8.300 nan 0.000 0.475 165 R N -0.135 120.490 120.500 0.208 0.000 2.083 165 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 165 R C 2.259 178.605 176.300 0.077 0.000 1.137 165 R CA 1.708 57.883 56.100 0.125 0.000 0.951 165 R CB -0.535 29.831 30.300 0.110 0.000 0.851 165 R HN 0.186 nan 8.270 nan 0.000 0.434 166 R N 0.424 120.957 120.500 0.056 0.000 2.075 166 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 166 R C 2.354 178.627 176.300 -0.046 0.000 1.126 166 R CA 1.459 57.563 56.100 0.006 0.000 0.963 166 R CB -0.344 29.950 30.300 -0.009 0.000 0.858 166 R HN 0.270 nan 8.270 nan 0.000 0.435 167 A N 0.668 123.434 122.820 -0.090 0.000 1.883 167 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 167 A C 2.093 179.661 177.584 -0.026 0.000 1.186 167 A CA 1.859 53.819 52.037 -0.129 0.000 0.624 167 A CB -0.543 18.334 19.000 -0.205 0.000 0.822 167 A HN 0.302 nan 8.150 nan 0.000 0.444 168 R N -0.137 120.381 120.500 0.031 0.000 2.096 168 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 168 R C 2.095 178.419 176.300 0.040 0.000 1.127 168 R CA 1.844 57.981 56.100 0.061 0.000 0.968 168 R CB -0.527 29.826 30.300 0.087 0.000 0.861 168 R HN 0.399 nan 8.270 nan 0.000 0.440 169 A N 0.019 122.855 122.820 0.026 0.000 1.929 169 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 169 A C 2.293 179.878 177.584 0.002 0.000 1.176 169 A CA 1.346 53.393 52.037 0.016 0.000 0.628 169 A CB -0.684 18.326 19.000 0.016 0.000 0.816 169 A HN 0.513 nan 8.150 nan 0.000 0.444 170 A N -1.348 121.464 122.820 -0.014 0.000 1.975 170 A HA 0.151 4.471 4.320 -0.000 0.000 0.215 170 A C 0.776 178.355 177.584 -0.008 0.000 1.170 170 A CA 1.420 53.438 52.037 -0.031 0.000 0.656 170 A CB 0.047 19.005 19.000 -0.071 0.000 0.821 170 A HN 0.363 nan 8.150 nan 0.000 0.449 171 D N -1.942 118.471 120.400 0.021 0.000 2.364 171 D HA 0.347 4.987 4.640 -0.000 0.000 0.251 171 D C -2.547 173.799 176.300 0.077 0.000 1.282 171 D CA -1.631 52.407 54.000 0.063 0.000 0.927 171 D CB 1.272 42.150 40.800 0.130 0.000 1.267 171 D HN -0.066 nan 8.370 nan 0.000 0.531 172 P HA -0.023 nan 4.420 nan 0.000 0.230 172 P C 1.190 178.531 177.300 0.067 0.000 1.158 172 P CA 0.934 64.068 63.100 0.056 0.000 0.769 172 P CB 0.290 32.013 31.700 0.038 0.000 0.807 173 T N -4.166 110.434 114.554 0.076 0.000 3.040 173 T HA 0.299 4.649 4.350 -0.000 0.000 0.252 173 T C 1.041 175.806 174.700 0.108 0.000 1.064 173 T CA 0.002 62.150 62.100 0.079 0.000 1.110 173 T CB -0.681 68.226 68.868 0.065 0.000 0.921 173 T HN 0.011 nan 8.240 nan 0.000 0.480 174 A N 1.734 124.642 122.820 0.146 0.000 2.520 174 A HA 0.267 4.587 4.320 -0.000 0.000 0.245 174 A C 0.205 177.910 177.584 0.202 0.000 1.072 174 A CA -0.270 51.888 52.037 0.202 0.000 0.761 174 A CB -0.234 18.966 19.000 0.333 0.000 1.004 174 A HN 0.599 nan 8.150 nan 0.000 0.499 175 E N 1.378 121.709 120.200 0.218 0.000 2.324 175 E HA 0.259 4.609 4.350 -0.000 0.000 0.271 175 E C -0.899 175.870 176.600 0.282 0.000 1.028 175 E CA 0.137 56.662 56.400 0.209 0.000 0.890 175 E CB 0.420 30.307 29.700 0.311 0.000 1.004 175 E HN 0.548 nan 8.360 nan 0.000 0.431 176 L N 5.096 126.410 121.223 0.152 0.000 2.280 176 L HA 0.359 4.699 4.340 -0.000 0.000 0.287 176 L C -0.861 176.185 176.870 0.292 0.000 1.023 176 L CA -0.625 54.393 54.840 0.297 0.000 0.819 176 L CB 0.351 42.626 42.059 0.360 0.000 1.212 176 L HN 0.515 nan 8.230 nan 0.000 0.420 177 Y N 1.702 122.263 120.300 0.435 0.000 2.446 177 Y HA 0.342 4.892 4.550 -0.000 0.000 0.338 177 Y C -0.315 175.908 175.900 0.540 0.000 1.055 177 Y CA -0.470 57.884 58.100 0.424 0.000 1.101 177 Y CB 1.990 40.646 38.460 0.326 0.000 1.221 177 Y HN 0.364 nan 8.280 nan 0.000 0.460 178 Y N 2.928 123.558 120.300 0.549 0.000 2.330 178 Y HA 0.440 4.990 4.550 0.000 0.000 0.336 178 Y C -0.886 175.162 175.900 0.246 0.000 1.036 178 Y CA -0.773 57.581 58.100 0.423 0.000 1.125 178 Y CB 0.816 39.454 38.460 0.296 0.000 1.194 178 Y HN 0.700 nan 8.280 nan 0.000 0.469 179 N N 3.999 122.260 118.700 -0.730 0.000 2.238 179 N HA 0.417 5.157 4.740 -0.000 0.000 0.302 179 N C -2.171 172.979 175.510 -0.601 0.000 1.072 179 N CA -0.401 52.377 53.050 -0.454 0.000 0.792 179 N CB 1.556 39.933 38.487 -0.183 0.000 1.425 179 N HN 0.769 nan 8.380 nan 0.000 0.478 180 D N 0.475 120.695 120.400 -0.300 0.000 2.653 180 D HA 0.326 4.966 4.640 -0.000 0.000 0.258 180 D C -1.408 174.916 176.300 0.041 0.000 1.252 180 D CA -0.338 53.604 54.000 -0.097 0.000 0.777 180 D CB 1.050 41.819 40.800 -0.053 0.000 1.339 180 D HN 0.317 nan 8.370 nan 0.000 0.422 181 F N 0.476 120.431 119.950 0.007 0.000 2.523 181 F HA 0.575 5.102 4.527 0.000 0.000 0.329 181 F C 1.004 176.862 175.800 0.097 0.000 1.061 181 F CA -0.760 57.282 58.000 0.070 0.000 0.967 181 F CB 0.610 39.702 39.000 0.153 0.000 1.218 181 F HN 0.255 nan 8.300 nan 0.000 0.480 182 N N -1.008 117.799 118.700 0.179 0.000 2.909 182 N HA -0.210 4.530 4.740 -0.000 0.000 0.242 182 N C 0.900 176.442 175.510 0.053 0.000 0.975 182 N CA 1.544 54.655 53.050 0.102 0.000 0.921 182 N CB -1.746 36.736 38.487 -0.008 0.000 1.112 182 N HN 0.981 nan 8.380 nan 0.000 0.581 183 T N -1.791 112.808 114.554 0.076 0.000 3.113 183 T HA -0.033 4.317 4.350 -0.000 0.000 0.256 183 T C 1.363 176.256 174.700 0.321 0.000 1.131 183 T CA 1.022 63.198 62.100 0.127 0.000 1.074 183 T CB 0.126 68.993 68.868 -0.002 0.000 0.944 183 T HN 0.433 nan 8.240 nan 0.000 0.516 184 E N 1.709 122.090 120.200 0.302 0.000 2.489 184 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 184 E C 1.274 177.896 176.600 0.037 0.000 1.057 184 E CA 0.291 56.783 56.400 0.154 0.000 0.866 184 E CB -0.169 29.586 29.700 0.091 0.000 0.916 184 E HN 0.613 nan 8.360 nan 0.000 0.500 185 E N 0.905 121.137 120.200 0.054 0.000 2.208 185 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 185 E C 0.227 176.825 176.600 -0.004 0.000 0.988 185 E CA 0.484 56.880 56.400 -0.006 0.000 0.828 185 E CB -0.134 29.610 29.700 0.072 0.000 0.763 185 E HN 0.180 nan 8.360 nan 0.000 0.478 186 N N -0.793 117.926 118.700 0.032 0.000 2.869 186 N HA -0.129 4.611 4.740 -0.000 0.000 0.249 186 N C -0.245 175.284 175.510 0.032 0.000 1.104 186 N CA 0.777 53.844 53.050 0.028 0.000 0.760 186 N CB -1.134 37.353 38.487 -0.000 0.000 1.108 186 N HN 0.280 nan 8.380 nan 0.000 0.555 187 G N -1.108 107.717 108.800 0.042 0.000 3.019 187 G HA2 0.651 4.611 3.960 -0.000 0.000 0.152 187 G HA3 0.651 4.611 3.960 -0.000 0.000 0.152 187 G C 1.054 175.973 174.900 0.033 0.000 1.320 187 G CA 0.209 45.335 45.100 0.044 0.000 1.013 187 G HN 0.434 nan 8.290 nan 0.000 0.593 188 A N -0.729 122.111 122.820 0.033 0.000 1.969 188 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 188 A C 2.142 179.732 177.584 0.010 0.000 1.169 188 A CA 2.055 54.107 52.037 0.025 0.000 0.635 188 A CB -0.354 18.670 19.000 0.040 0.000 0.810 188 A HN 0.489 nan 8.150 nan 0.000 0.445 189 K N -0.868 119.533 120.400 0.001 0.000 2.155 189 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 189 K C 1.953 178.539 176.600 -0.024 0.000 1.052 189 K CA 1.458 57.725 56.287 -0.033 0.000 0.948 189 K CB -0.171 32.282 32.500 -0.078 0.000 0.728 189 K HN 0.472 nan 8.250 nan 0.000 0.448 190 T N 0.365 114.927 114.554 0.014 0.000 2.684 190 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 190 T C 1.755 176.463 174.700 0.014 0.000 1.036 190 T CA 1.965 64.090 62.100 0.041 0.000 1.148 190 T CB -0.440 68.470 68.868 0.070 0.000 0.863 190 T HN 0.292 nan 8.240 nan 0.000 0.436 191 T N 1.883 116.440 114.554 0.004 0.000 2.746 191 T HA -0.029 4.321 4.350 -0.000 0.000 0.267 191 T C 2.390 177.068 174.700 -0.036 0.000 1.039 191 T CA 1.197 63.292 62.100 -0.008 0.000 1.142 191 T CB -0.541 68.326 68.868 -0.002 0.000 0.866 191 T HN 0.453 nan 8.240 nan 0.000 0.444 192 A N 1.013 123.798 122.820 -0.059 0.000 1.969 192 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 192 A C 2.204 179.694 177.584 -0.157 0.000 1.169 192 A CA 1.056 53.017 52.037 -0.126 0.000 0.635 192 A CB -0.674 18.236 19.000 -0.150 0.000 0.810 192 A HN 0.406 nan 8.150 nan 0.000 0.445 193 L N -0.126 121.030 121.223 -0.111 0.000 2.056 193 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 193 L C 2.379 179.188 176.870 -0.101 0.000 1.078 193 L CA 1.788 56.559 54.840 -0.116 0.000 0.749 193 L CB -0.616 41.408 42.059 -0.058 0.000 0.901 193 L HN 0.145 nan 8.230 nan 0.000 0.433 194 V N 0.375 120.257 119.914 -0.052 0.000 2.252 194 V HA -0.387 3.733 4.120 -0.000 0.000 0.249 194 V C 2.273 178.337 176.094 -0.049 0.000 1.056 194 V CA 2.464 64.744 62.300 -0.034 0.000 1.022 194 V CB -0.949 30.869 31.823 -0.008 0.000 0.641 194 V HN 0.587 nan 8.190 nan 0.000 0.445 195 N N -0.195 118.472 118.700 -0.055 0.000 2.084 195 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 195 N C 1.880 177.366 175.510 -0.040 0.000 1.030 195 N CA 1.380 54.408 53.050 -0.037 0.000 0.849 195 N CB -0.239 38.234 38.487 -0.022 0.000 1.012 195 N HN 0.413 nan 8.380 nan 0.000 0.423 196 L N 0.703 121.866 121.223 -0.101 0.000 2.013 196 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 196 L C 1.882 178.669 176.870 -0.138 0.000 1.073 196 L CA 1.265 56.041 54.840 -0.108 0.000 0.753 196 L CB -0.124 41.764 42.059 -0.285 0.000 0.890 196 L HN 0.053 nan 8.230 nan 0.000 0.432 197 V N -0.875 118.946 119.914 -0.154 0.000 2.488 197 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 197 V C 2.358 178.388 176.094 -0.107 0.000 1.046 197 V CA 1.530 63.738 62.300 -0.155 0.000 1.053 197 V CB -0.247 31.502 31.823 -0.123 0.000 0.679 197 V HN 0.494 nan 8.190 nan 0.000 0.458 198 Q N -0.150 119.607 119.800 -0.071 0.000 2.077 198 Q HA -0.277 4.063 4.340 -0.000 0.000 0.206 198 Q C 2.517 178.488 176.000 -0.049 0.000 0.989 198 Q CA 2.206 57.979 55.803 -0.049 0.000 0.853 198 Q CB -0.206 28.514 28.738 -0.029 0.000 0.907 198 Q HN 0.476 nan 8.270 nan 0.000 0.418 199 R N 0.088 120.563 120.500 -0.041 0.000 2.083 199 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 199 R C 2.245 178.505 176.300 -0.066 0.000 1.137 199 R CA 1.302 57.382 56.100 -0.034 0.000 0.951 199 R CB -0.246 30.053 30.300 -0.002 0.000 0.851 199 R HN 0.283 nan 8.270 nan 0.000 0.434 200 L N 0.611 121.770 121.223 -0.107 0.000 2.017 200 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 200 L C 2.547 179.341 176.870 -0.128 0.000 1.073 200 L CA 1.214 55.963 54.840 -0.152 0.000 0.745 200 L CB -0.521 41.380 42.059 -0.264 0.000 0.894 200 L HN 0.297 nan 8.230 nan 0.000 0.432 201 L N -0.187 120.966 121.223 -0.117 0.000 2.013 201 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 201 L C 2.402 179.237 176.870 -0.059 0.000 1.073 201 L CA 1.360 56.149 54.840 -0.085 0.000 0.753 201 L CB -0.732 41.285 42.059 -0.070 0.000 0.890 201 L HN 0.370 nan 8.230 nan 0.000 0.432 202 N N 0.433 119.104 118.700 -0.050 0.000 2.104 202 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 202 N C 1.426 176.917 175.510 -0.032 0.000 1.024 202 N CA 1.475 54.505 53.050 -0.034 0.000 0.853 202 N CB -0.545 37.926 38.487 -0.027 0.000 1.008 202 N HN 0.439 nan 8.380 nan 0.000 0.424 203 N N -0.203 118.473 118.700 -0.039 0.000 2.550 203 N HA 0.039 4.779 4.740 -0.000 0.000 0.186 203 N C 0.457 175.951 175.510 -0.025 0.000 1.110 203 N CA 0.371 53.403 53.050 -0.030 0.000 0.912 203 N CB 0.172 38.640 38.487 -0.032 0.000 0.968 203 N HN 0.258 nan 8.380 nan 0.000 0.448 204 G N 0.993 109.773 108.800 -0.034 0.000 2.225 204 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.264 204 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.264 204 G C -0.160 174.722 174.900 -0.030 0.000 1.060 204 G CA -0.236 44.847 45.100 -0.028 0.000 0.833 204 G HN 0.130 nan 8.290 nan 0.000 0.498 205 V N 1.684 121.562 119.914 -0.060 0.000 2.546 205 V HA 0.412 4.532 4.120 -0.000 0.000 0.284 205 V C -0.897 175.148 176.094 -0.082 0.000 1.050 205 V CA -1.026 61.238 62.300 -0.061 0.000 0.981 205 V CB 1.591 33.342 31.823 -0.120 0.000 0.990 205 V HN 0.276 nan 8.190 nan 0.000 0.474 206 P HA 0.155 nan 4.420 nan 0.000 0.235 206 P C -0.286 177.020 177.300 0.010 0.000 1.765 206 P CA 0.299 63.410 63.100 0.018 0.000 1.034 206 P CB 0.015 31.763 31.700 0.081 0.000 1.984 207 I N 1.184 121.633 120.570 -0.202 0.000 2.365 207 I HA 0.126 4.296 4.170 -0.000 0.000 0.291 207 I C 0.675 176.715 176.117 -0.128 0.000 1.004 207 I CA -0.394 60.743 61.300 -0.271 0.000 1.311 207 I CB 1.289 38.907 38.000 -0.637 0.000 1.401 207 I HN -0.060 nan 8.210 nan 0.000 0.491 208 D N 5.686 126.028 120.400 -0.097 0.000 2.216 208 D HA 0.176 4.816 4.640 -0.000 0.000 0.208 208 D C 0.587 176.717 176.300 -0.283 0.000 0.960 208 D CA 0.610 54.505 54.000 -0.175 0.000 0.861 208 D CB 0.592 41.284 40.800 -0.179 0.000 0.985 208 D HN 0.682 nan 8.370 nan 0.000 0.493 209 G N -0.464 108.091 108.800 -0.409 0.000 2.646 209 G HA2 0.457 4.417 3.960 -0.000 0.000 0.291 209 G HA3 0.457 4.417 3.960 -0.000 0.000 0.291 209 G C -1.711 173.232 174.900 0.073 0.000 1.445 209 G CA -0.467 44.424 45.100 -0.348 0.000 0.814 209 G HN -0.069 nan 8.290 nan 0.000 0.495 210 V N 0.269 120.371 119.914 0.313 0.000 2.448 210 V HA 0.750 4.870 4.120 -0.000 0.000 0.295 210 V C 0.776 177.070 176.094 0.334 0.000 1.025 210 V CA -0.211 62.277 62.300 0.313 0.000 0.859 210 V CB 1.561 33.470 31.823 0.144 0.000 0.988 210 V HN 1.111 nan 8.190 nan 0.000 0.431 211 G N 3.310 112.228 108.800 0.197 0.000 2.332 211 G HA2 0.591 4.551 3.960 -0.000 0.000 0.310 211 G HA3 0.591 4.551 3.960 -0.000 0.000 0.310 211 G C -0.988 173.812 174.900 -0.166 0.000 1.123 211 G CA -0.287 44.826 45.100 0.022 0.000 0.873 211 G HN 0.466 nan 8.290 nan 0.000 0.460 212 F N 1.526 121.467 119.950 -0.014 0.000 2.350 212 F HA 0.236 4.763 4.527 -0.000 0.000 0.365 212 F C 1.782 177.502 175.800 -0.134 0.000 1.122 212 F CA -0.419 57.558 58.000 -0.038 0.000 1.139 212 F CB 1.809 40.802 39.000 -0.012 0.000 1.220 212 F HN 0.572 nan 8.300 nan 0.000 0.499 213 Q N 2.956 122.726 119.800 -0.050 0.000 2.077 213 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 213 Q C 0.636 176.423 176.000 -0.356 0.000 0.989 213 Q CA 1.244 56.879 55.803 -0.280 0.000 0.853 213 Q CB -0.060 28.503 28.738 -0.292 0.000 0.907 213 Q HN 0.593 nan 8.270 nan 0.000 0.418 214 M N 0.297 119.822 119.600 -0.125 0.000 2.353 214 M HA -0.160 4.320 4.480 -0.000 0.000 0.202 214 M C -1.286 174.933 176.300 -0.134 0.000 0.434 214 M CA 0.639 55.893 55.300 -0.077 0.000 0.477 214 M CB -2.082 30.464 32.600 -0.089 0.000 1.592 214 M HN 0.320 nan 8.290 nan 0.000 0.895 215 H N 0.693 119.830 119.070 0.113 0.000 3.109 215 H HA 0.525 5.080 4.556 -0.000 0.000 0.266 215 H C 0.560 175.965 175.328 0.128 0.000 1.334 215 H CA 0.086 56.223 56.048 0.149 0.000 1.456 215 H CB 0.084 29.991 29.762 0.241 0.000 1.587 215 H HN 0.457 nan 8.280 nan 0.000 0.500 216 V N 1.119 121.127 119.914 0.157 0.000 3.166 216 V HA 0.632 4.752 4.120 -0.000 0.000 0.317 216 V C 0.270 176.423 176.094 0.099 0.000 1.136 216 V CA -1.186 61.185 62.300 0.119 0.000 1.035 216 V CB 2.386 34.227 31.823 0.030 0.000 1.110 216 V HN 0.392 nan 8.190 nan 0.000 0.450 217 M N 0.734 120.411 119.600 0.130 0.000 2.753 217 M HA 0.517 4.997 4.480 -0.000 0.000 0.299 217 M C 0.905 177.259 176.300 0.089 0.000 1.219 217 M CA -0.810 54.560 55.300 0.117 0.000 0.900 217 M CB 1.010 33.712 32.600 0.170 0.000 1.628 217 M HN 0.675 nan 8.290 nan 0.000 0.502 218 N N 0.655 119.411 118.700 0.095 0.000 2.205 218 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 218 N C 0.240 175.793 175.510 0.071 0.000 1.015 218 N CA 1.349 54.443 53.050 0.073 0.000 0.862 218 N CB 0.065 38.614 38.487 0.103 0.000 0.986 218 N HN 0.534 nan 8.380 nan 0.000 0.429 219 D N -2.327 118.138 120.400 0.109 0.000 2.520 219 D HA 0.050 4.690 4.640 -0.000 0.000 0.223 219 D C -0.792 175.611 176.300 0.172 0.000 1.186 219 D CA -0.091 53.977 54.000 0.113 0.000 0.821 219 D CB 0.980 41.845 40.800 0.108 0.000 1.072 219 D HN 0.150 nan 8.370 nan 0.000 0.518 220 Y N 1.271 121.602 120.300 0.052 0.000 2.504 220 Y HA 0.364 4.914 4.550 -0.000 0.000 0.344 220 Y C -2.660 173.276 175.900 0.060 0.000 1.023 220 Y CA -1.924 56.212 58.100 0.061 0.000 1.020 220 Y CB 2.283 40.796 38.460 0.088 0.000 1.282 220 Y HN -0.241 nan 8.280 nan 0.000 0.454 221 P HA 0.187 nan 4.420 nan 0.000 0.275 221 P C -0.846 176.234 177.300 -0.366 0.000 1.266 221 P CA -0.380 62.145 63.100 -0.959 0.000 0.793 221 P CB 0.720 31.961 31.700 -0.765 0.000 1.074 222 S N -0.106 115.423 115.700 -0.284 0.000 2.579 222 S HA 0.076 4.546 4.470 -0.000 0.000 0.275 222 S C 1.302 175.833 174.600 -0.114 0.000 1.345 222 S CA -0.364 57.760 58.200 -0.126 0.000 1.031 222 S CB -0.402 62.752 63.200 -0.077 0.000 0.892 222 S HN 0.301 nan 8.310 nan 0.000 0.529 223 I N 0.830 121.355 120.570 -0.075 0.000 2.676 223 I HA 0.122 4.292 4.170 -0.000 0.000 0.259 223 I C 2.380 178.458 176.117 -0.066 0.000 1.194 223 I CA 1.029 62.287 61.300 -0.070 0.000 1.473 223 I CB -1.767 36.203 38.000 -0.050 0.000 1.096 223 I HN 0.740 nan 8.210 nan 0.000 0.443 224 A N 1.476 124.263 122.820 -0.055 0.000 1.908 224 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 224 A C 2.197 179.747 177.584 -0.057 0.000 1.181 224 A CA 2.000 54.009 52.037 -0.047 0.000 0.627 224 A CB -0.840 18.141 19.000 -0.032 0.000 0.818 224 A HN 0.494 nan 8.150 nan 0.000 0.445 225 N N -0.056 118.601 118.700 -0.071 0.000 2.216 225 N HA -0.038 4.702 4.740 -0.000 0.000 0.183 225 N C 1.672 177.130 175.510 -0.087 0.000 1.017 225 N CA 1.323 54.328 53.050 -0.075 0.000 0.861 225 N CB -0.381 38.045 38.487 -0.102 0.000 0.986 225 N HN 0.567 nan 8.380 nan 0.000 0.428 226 I N 0.993 121.497 120.570 -0.109 0.000 2.226 226 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 226 I C 2.518 178.546 176.117 -0.148 0.000 1.100 226 I CA 0.913 62.134 61.300 -0.131 0.000 1.374 226 I CB -0.149 37.774 38.000 -0.127 0.000 1.057 226 I HN 0.077 nan 8.210 nan 0.000 0.413 227 R N 0.443 120.877 120.500 -0.110 0.000 2.080 227 R HA -0.228 4.112 4.340 -0.000 0.000 0.236 227 R C 2.358 178.602 176.300 -0.093 0.000 1.137 227 R CA 1.851 57.891 56.100 -0.100 0.000 0.943 227 R CB -0.378 29.881 30.300 -0.068 0.000 0.846 227 R HN 0.496 nan 8.270 nan 0.000 0.431 228 Q N -0.498 119.261 119.800 -0.069 0.000 2.079 228 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 228 Q C 2.174 178.153 176.000 -0.035 0.000 0.974 228 Q CA 1.350 57.126 55.803 -0.045 0.000 0.840 228 Q CB -0.119 28.602 28.738 -0.028 0.000 0.898 228 Q HN 0.357 nan 8.270 nan 0.000 0.430 229 A N 1.111 123.907 122.820 -0.040 0.000 1.884 229 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 229 A C 2.087 179.664 177.584 -0.011 0.000 1.197 229 A CA 1.924 53.964 52.037 0.005 0.000 0.637 229 A CB -0.668 18.347 19.000 0.025 0.000 0.827 229 A HN 0.323 nan 8.150 nan 0.000 0.450 230 M N -1.370 118.105 119.600 -0.208 0.000 2.086 230 M HA -0.236 4.244 4.480 -0.000 0.000 0.261 230 M C 2.517 178.783 176.300 -0.057 0.000 1.067 230 M CA 1.845 57.001 55.300 -0.241 0.000 1.116 230 M CB -0.612 31.766 32.600 -0.371 0.000 1.348 230 M HN 0.512 nan 8.290 nan 0.000 0.407 231 Q N 0.425 120.187 119.800 -0.064 0.000 2.133 231 Q HA -0.242 4.098 4.340 -0.000 0.000 0.208 231 Q C 2.015 178.016 176.000 0.001 0.000 0.991 231 Q CA 1.753 57.536 55.803 -0.034 0.000 0.867 231 Q CB -0.218 28.498 28.738 -0.037 0.000 0.911 231 Q HN 0.484 nan 8.270 nan 0.000 0.417 232 K N -0.181 120.231 120.400 0.020 0.000 2.103 232 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 232 K C 1.928 178.562 176.600 0.056 0.000 1.048 232 K CA 1.011 57.320 56.287 0.036 0.000 0.930 232 K CB 0.048 32.578 32.500 0.049 0.000 0.716 232 K HN 0.167 nan 8.250 nan 0.000 0.444 233 I N 0.305 120.937 120.570 0.104 0.000 2.400 233 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 233 I C 2.197 178.361 176.117 0.079 0.000 1.109 233 I CA 0.949 62.322 61.300 0.122 0.000 1.425 233 I CB -0.911 37.238 38.000 0.248 0.000 1.094 233 I HN -0.107 nan 8.210 nan 0.000 0.425 234 V N 1.750 121.700 119.914 0.060 0.000 2.392 234 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 234 V C 2.830 178.929 176.094 0.008 0.000 1.059 234 V CA 1.680 63.993 62.300 0.022 0.000 1.051 234 V CB -1.174 30.642 31.823 -0.013 0.000 0.658 234 V HN 0.449 nan 8.190 nan 0.000 0.455 235 A N -0.317 122.507 122.820 0.007 0.000 2.024 235 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 235 A C 2.156 179.740 177.584 0.001 0.000 1.164 235 A CA 1.636 53.674 52.037 0.001 0.000 0.643 235 A CB -0.519 18.481 19.000 0.001 0.000 0.806 235 A HN 0.555 nan 8.150 nan 0.000 0.451 236 L N -1.273 119.953 121.223 0.005 0.000 2.291 236 L HA 0.017 4.357 4.340 -0.000 0.000 0.214 236 L C 1.060 177.924 176.870 -0.010 0.000 1.120 236 L CA 0.921 55.760 54.840 -0.003 0.000 0.799 236 L CB -0.094 41.963 42.059 -0.005 0.000 0.925 236 L HN 0.422 nan 8.230 nan 0.000 0.446 237 S N -1.679 114.017 115.700 -0.008 0.000 2.535 237 S HA 0.363 4.833 4.470 -0.000 0.000 0.272 237 S C -2.289 172.305 174.600 -0.010 0.000 1.149 237 S CA -0.956 57.236 58.200 -0.013 0.000 0.888 237 S CB 1.777 64.965 63.200 -0.019 0.000 1.110 237 S HN -0.186 nan 8.310 nan 0.000 0.463 238 P HA 0.129 nan 4.420 nan 0.000 0.245 238 P C 0.856 178.151 177.300 -0.008 0.000 1.212 238 P CA 0.710 63.804 63.100 -0.010 0.000 0.774 238 P CB -0.068 31.627 31.700 -0.009 0.000 0.999 239 T N -4.998 109.551 114.554 -0.009 0.000 2.992 239 T HA 0.157 4.507 4.350 -0.000 0.000 0.255 239 T C 0.492 175.188 174.700 -0.007 0.000 0.938 239 T CA -0.249 61.847 62.100 -0.007 0.000 0.895 239 T CB -0.673 68.190 68.868 -0.008 0.000 1.221 239 T HN -0.143 nan 8.240 nan 0.000 0.512 240 L N 3.564 124.781 121.223 -0.010 0.000 2.584 240 L HA 0.251 4.591 4.340 -0.000 0.000 0.272 240 L C 0.186 177.068 176.870 0.020 0.000 1.195 240 L CA 0.226 55.060 54.840 -0.010 0.000 0.920 240 L CB -0.045 42.012 42.059 -0.003 0.000 1.173 240 L HN 0.182 nan 8.230 nan 0.000 0.489 241 K N 5.837 126.252 120.400 0.025 0.000 2.295 241 K HA 0.337 4.657 4.320 -0.000 0.000 0.270 241 K C -0.584 176.150 176.600 0.224 0.000 1.011 241 K CA -0.539 55.816 56.287 0.113 0.000 0.953 241 K CB 0.939 33.536 32.500 0.161 0.000 0.956 241 K HN 0.418 nan 8.250 nan 0.000 0.477 242 I N 2.295 123.012 120.570 0.244 0.000 2.404 242 I HA 0.292 4.462 4.170 -0.000 0.000 0.293 242 I C -0.172 176.175 176.117 0.384 0.000 0.992 242 I CA -0.566 60.941 61.300 0.345 0.000 1.149 242 I CB 1.299 39.459 38.000 0.267 0.000 1.315 242 I HN 0.587 nan 8.210 nan 0.000 0.446 243 K N 6.349 126.939 120.400 0.317 0.000 2.397 243 K HA 0.603 4.923 4.320 -0.000 0.000 0.253 243 K C -1.111 175.483 176.600 -0.012 0.000 0.932 243 K CA -0.578 55.728 56.287 0.031 0.000 0.795 243 K CB 1.985 34.275 32.500 -0.351 0.000 1.159 243 K HN 0.502 nan 8.250 nan 0.000 0.424 244 I N 4.743 125.199 120.570 -0.189 0.000 2.322 244 I HA 0.054 4.224 4.170 -0.000 0.000 0.292 244 I C 1.226 177.217 176.117 -0.209 0.000 1.060 244 I CA -0.182 61.004 61.300 -0.190 0.000 1.309 244 I CB 1.315 39.138 38.000 -0.295 0.000 1.415 244 I HN 0.840 nan 8.210 nan 0.000 0.492 245 T N 0.902 115.328 114.554 -0.213 0.000 3.039 245 T HA 0.171 4.521 4.350 -0.000 0.000 0.250 245 T C 0.838 175.404 174.700 -0.223 0.000 1.052 245 T CA 0.251 62.190 62.100 -0.267 0.000 1.125 245 T CB 0.175 68.861 68.868 -0.305 0.000 0.908 245 T HN 0.598 nan 8.240 nan 0.000 0.473 246 E N 0.754 120.767 120.200 -0.311 0.000 3.586 246 E HA 0.279 4.629 4.350 -0.000 0.000 0.175 246 E C -1.087 175.316 176.600 -0.328 0.000 0.980 246 E CA -0.402 55.716 56.400 -0.469 0.000 1.391 246 E CB 0.739 29.721 29.700 -1.196 0.000 1.101 246 E HN 0.245 nan 8.360 nan 0.000 0.440 247 L N 2.835 124.016 121.223 -0.069 0.000 2.410 247 L HA 0.202 4.542 4.340 -0.000 0.000 0.273 247 L C -0.673 176.320 176.870 0.204 0.000 1.144 247 L CA 0.550 55.391 54.840 0.002 0.000 0.863 247 L CB 0.152 42.233 42.059 0.037 0.000 1.140 247 L HN 0.100 nan 8.230 nan 0.000 0.463 248 D N 3.150 123.669 120.400 0.200 0.000 2.654 248 D HA 0.510 5.150 4.640 -0.000 0.000 0.231 248 D C -1.494 174.869 176.300 0.106 0.000 1.239 248 D CA -0.572 53.597 54.000 0.281 0.000 0.790 248 D CB 1.594 42.653 40.800 0.431 0.000 1.480 248 D HN 0.233 nan 8.370 nan 0.000 0.442 249 V N 0.892 120.844 119.914 0.064 0.000 2.419 249 V HA 0.435 4.555 4.120 -0.000 0.000 0.287 249 V C -0.098 176.035 176.094 0.065 0.000 1.017 249 V CA -0.795 61.483 62.300 -0.036 0.000 0.844 249 V CB 1.189 32.850 31.823 -0.270 0.000 1.011 249 V HN 0.435 nan 8.190 nan 0.000 0.429 250 R N 2.934 123.456 120.500 0.037 0.000 2.389 250 R HA 0.330 4.670 4.340 -0.000 0.000 0.295 250 R C 0.599 176.990 176.300 0.151 0.000 1.075 250 R CA -0.552 55.580 56.100 0.054 0.000 1.005 250 R CB 1.037 31.284 30.300 -0.089 0.000 0.987 250 R HN 0.521 nan 8.270 nan 0.000 0.452 251 L N 1.724 123.095 121.223 0.247 0.000 2.072 251 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 251 L C 0.554 177.610 176.870 0.309 0.000 1.079 251 L CA 1.533 56.559 54.840 0.311 0.000 0.752 251 L CB -0.378 41.929 42.059 0.412 0.000 0.906 251 L HN 0.514 nan 8.230 nan 0.000 0.436 252 N N 0.956 119.844 118.700 0.314 0.000 2.444 252 N HA 0.048 4.788 4.740 -0.000 0.000 0.271 252 N C -0.429 175.165 175.510 0.140 0.000 1.069 252 N CA -0.011 53.162 53.050 0.205 0.000 0.965 252 N CB 0.587 39.152 38.487 0.129 0.000 1.092 252 N HN 0.013 nan 8.380 nan 0.000 0.476 253 N N 3.348 122.072 118.700 0.040 0.000 2.621 253 N HA 0.254 4.994 4.740 -0.000 0.000 0.237 253 N C -2.198 173.203 175.510 -0.182 0.000 0.997 253 N CA -1.888 51.147 53.050 -0.025 0.000 0.918 253 N CB 1.207 39.714 38.487 0.034 0.000 1.122 253 N HN 0.302 nan 8.380 nan 0.000 0.510 254 P HA 0.133 nan 4.420 nan 0.000 0.261 254 P C -0.361 176.611 177.300 -0.547 0.000 1.352 254 P CA 0.192 63.008 63.100 -0.473 0.000 0.891 254 P CB -0.113 31.239 31.700 -0.580 0.000 1.383 255 Y N 0.362 120.647 120.300 -0.025 0.000 2.507 255 Y HA 0.124 4.674 4.550 -0.000 0.000 0.254 255 Y C 1.337 177.190 175.900 -0.079 0.000 1.171 255 Y CA -0.528 57.537 58.100 -0.058 0.000 1.238 255 Y CB -0.379 38.029 38.460 -0.088 0.000 1.148 255 Y HN -0.007 nan 8.280 nan 0.000 0.525 256 D N -1.340 119.068 120.400 0.013 0.000 2.340 256 D HA 0.184 4.824 4.640 -0.000 0.000 0.217 256 D C 1.779 178.079 176.300 -0.000 0.000 1.081 256 D CA 0.461 54.463 54.000 0.002 0.000 0.842 256 D CB -0.058 40.742 40.800 -0.000 0.000 0.934 256 D HN 0.245 nan 8.370 nan 0.000 0.511 257 G N 0.531 109.331 108.800 -0.001 0.000 2.143 257 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.248 257 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.248 257 G C -0.105 174.786 174.900 -0.015 0.000 0.991 257 G CA 0.068 45.167 45.100 -0.002 0.000 0.689 257 G HN 0.593 nan 8.290 nan 0.000 0.522 258 N N 0.019 118.703 118.700 -0.028 0.000 2.577 258 N HA 0.450 5.190 4.740 -0.000 0.000 0.275 258 N C 0.926 176.403 175.510 -0.055 0.000 1.091 258 N CA 0.124 53.153 53.050 -0.036 0.000 0.843 258 N CB 1.284 39.752 38.487 -0.032 0.000 1.295 258 N HN 0.294 nan 8.380 nan 0.000 0.530 259 S N 0.706 116.373 115.700 -0.054 0.000 2.605 259 S HA 0.088 4.558 4.470 -0.000 0.000 0.217 259 S C 0.976 175.532 174.600 -0.072 0.000 0.958 259 S CA -0.087 58.072 58.200 -0.068 0.000 0.919 259 S CB 0.104 63.269 63.200 -0.059 0.000 0.780 259 S HN 0.314 nan 8.310 nan 0.000 0.507 260 S N 2.987 118.646 115.700 -0.069 0.000 2.486 260 S HA 0.040 4.510 4.470 -0.000 0.000 0.220 260 S C 1.455 175.991 174.600 -0.106 0.000 1.011 260 S CA 0.462 58.619 58.200 -0.072 0.000 0.921 260 S CB -0.194 62.974 63.200 -0.053 0.000 0.785 260 S HN 0.873 nan 8.310 nan 0.000 0.517 261 N N 1.350 119.977 118.700 -0.121 0.000 2.268 261 N HA 0.059 4.799 4.740 -0.000 0.000 0.204 261 N C -1.060 174.287 175.510 -0.271 0.000 1.124 261 N CA -0.060 52.882 53.050 -0.181 0.000 0.838 261 N CB -0.230 38.181 38.487 -0.125 0.000 0.994 261 N HN 0.060 nan 8.380 nan 0.000 0.489 262 D N 0.601 120.867 120.400 -0.223 0.000 2.255 262 D HA 0.107 4.747 4.640 -0.000 0.000 0.249 262 D C -0.454 175.689 176.300 -0.261 0.000 1.078 262 D CA -0.114 53.763 54.000 -0.205 0.000 0.896 262 D CB 0.535 41.265 40.800 -0.116 0.000 1.194 262 D HN 0.115 nan 8.370 nan 0.000 0.429 263 Y N 0.514 120.863 120.300 0.081 0.000 2.436 263 Y HA 0.136 4.686 4.550 0.000 0.000 0.343 263 Y C 1.848 177.814 175.900 0.110 0.000 1.008 263 Y CA -0.309 57.876 58.100 0.141 0.000 1.241 263 Y CB 0.804 39.464 38.460 0.333 0.000 1.153 263 Y HN 0.267 nan 8.280 nan 0.000 0.521 264 T N -1.743 112.924 114.554 0.189 0.000 3.069 264 T HA 0.125 4.475 4.350 -0.000 0.000 0.252 264 T C 0.298 175.048 174.700 0.084 0.000 1.053 264 T CA -0.217 61.929 62.100 0.077 0.000 0.964 264 T CB 0.064 68.942 68.868 0.017 0.000 1.005 264 T HN 0.437 nan 8.240 nan 0.000 0.532 265 N N 0.857 119.663 118.700 0.177 0.000 2.314 265 N HA 0.345 5.085 4.740 -0.000 0.000 0.294 265 N C 0.667 176.316 175.510 0.232 0.000 1.029 265 N CA -0.516 52.617 53.050 0.140 0.000 0.845 265 N CB 2.278 40.836 38.487 0.117 0.000 1.321 265 N HN -0.002 nan 8.380 nan 0.000 0.481 266 R N 2.713 123.295 120.500 0.138 0.000 2.139 266 R HA -0.016 4.324 4.340 -0.000 0.000 0.243 266 R C 0.821 177.334 176.300 0.354 0.000 1.145 266 R CA 1.761 57.974 56.100 0.188 0.000 0.976 266 R CB -0.041 30.279 30.300 0.034 0.000 0.866 266 R HN 0.550 nan 8.270 nan 0.000 0.449 267 N N 0.650 119.469 118.700 0.198 0.000 2.459 267 N HA -0.099 4.641 4.740 -0.000 0.000 0.181 267 N C 0.623 176.158 175.510 0.042 0.000 1.046 267 N CA 0.986 54.105 53.050 0.115 0.000 0.904 267 N CB -0.161 38.367 38.487 0.068 0.000 0.964 267 N HN 0.288 nan 8.380 nan 0.000 0.444 268 D N -0.054 120.388 120.400 0.070 0.000 2.116 268 D HA -0.089 4.551 4.640 -0.000 0.000 0.193 268 D C 0.728 176.760 176.300 -0.446 0.000 0.998 268 D CA 1.000 54.943 54.000 -0.094 0.000 0.836 268 D CB -0.006 40.827 40.800 0.056 0.000 0.951 268 D HN 0.235 nan 8.370 nan 0.000 0.449 269 c N -0.042 118.036 118.600 -0.870 0.000 3.098 269 c HA 0.580 5.150 4.570 -0.000 0.000 0.265 269 c C 1.948 175.488 174.090 -0.918 0.000 1.572 269 c CA -0.662 54.914 56.329 -1.256 0.000 1.788 269 c CB -0.423 40.716 42.510 -2.284 0.000 2.982 269 c HN 0.271 nan 8.230 nan 0.000 0.532 270 A N 0.544 123.125 122.820 -0.399 0.000 1.969 270 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 270 A C 1.824 179.337 177.584 -0.119 0.000 1.169 270 A CA 2.260 54.232 52.037 -0.109 0.000 0.635 270 A CB -0.052 18.977 19.000 0.049 0.000 0.810 270 A HN 0.378 nan 8.150 nan 0.000 0.445 271 V N -2.239 117.583 119.914 -0.153 0.000 2.840 271 V HA 0.265 4.385 4.120 -0.000 0.000 0.234 271 V C 0.860 176.872 176.094 -0.137 0.000 1.159 271 V CA 1.023 63.260 62.300 -0.104 0.000 1.194 271 V CB 0.260 32.041 31.823 -0.070 0.000 0.971 271 V HN 0.477 nan 8.190 nan 0.000 0.494 272 S N -0.481 115.118 115.700 -0.169 0.000 2.533 272 S HA 0.648 5.118 4.470 -0.000 0.000 0.271 272 S C -1.117 173.356 174.600 -0.212 0.000 1.143 272 S CA -0.156 57.945 58.200 -0.165 0.000 0.891 272 S CB 1.483 64.623 63.200 -0.099 0.000 1.105 272 S HN 0.966 nan 8.310 nan 0.000 0.468 273 c N 1.836 120.298 118.600 -0.230 0.000 3.312 273 c HA 0.874 5.444 4.570 -0.000 0.000 0.332 273 c C 1.680 175.701 174.090 -0.114 0.000 1.340 273 c CA -0.074 56.132 56.329 -0.205 0.000 1.265 273 c CB 0.640 42.879 42.510 -0.451 0.000 1.563 273 c HN 1.348 nan 8.230 nan 0.000 0.471 274 A N 0.972 123.797 122.820 0.009 0.000 1.972 274 A HA 0.197 4.517 4.320 -0.000 0.000 0.219 274 A C 2.100 179.719 177.584 0.059 0.000 1.169 274 A CA 2.629 54.695 52.037 0.049 0.000 0.635 274 A CB -1.295 17.759 19.000 0.091 0.000 0.810 274 A HN 2.034 nan 8.150 nan 0.000 0.446 275 G N -0.338 108.512 108.800 0.084 0.000 2.432 275 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.219 275 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.219 275 G C 1.495 176.404 174.900 0.014 0.000 1.135 275 G CA 0.921 46.086 45.100 0.109 0.000 0.767 275 G HN 0.442 nan 8.290 nan 0.000 0.550 276 L N 0.414 121.584 121.223 -0.088 0.000 2.093 276 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 276 L C 2.403 179.272 176.870 -0.003 0.000 1.085 276 L CA 1.049 55.852 54.840 -0.062 0.000 0.755 276 L CB -0.319 41.656 42.059 -0.140 0.000 0.904 276 L HN 0.143 nan 8.230 nan 0.000 0.435 277 D N -0.096 120.301 120.400 -0.006 0.000 2.117 277 D HA -0.189 4.451 4.640 -0.000 0.000 0.198 277 D C 2.173 178.497 176.300 0.040 0.000 0.982 277 D CA 0.956 54.965 54.000 0.015 0.000 0.828 277 D CB -0.105 40.699 40.800 0.006 0.000 0.967 277 D HN 0.103 nan 8.370 nan 0.000 0.464 278 R N 1.428 121.958 120.500 0.050 0.000 2.120 278 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 278 R C 2.040 178.387 176.300 0.077 0.000 1.123 278 R CA 1.472 57.609 56.100 0.062 0.000 0.975 278 R CB -0.599 29.743 30.300 0.071 0.000 0.866 278 R HN 0.194 nan 8.270 nan 0.000 0.446 279 Q N 0.372 120.230 119.800 0.097 0.000 2.124 279 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 279 Q C 1.892 178.024 176.000 0.219 0.000 0.977 279 Q CA 2.060 57.955 55.803 0.153 0.000 0.850 279 Q CB -0.134 28.719 28.738 0.191 0.000 0.901 279 Q HN 0.419 nan 8.270 nan 0.000 0.429 280 K N -0.052 120.439 120.400 0.152 0.000 2.001 280 K HA -0.236 4.084 4.320 -0.000 0.000 0.214 280 K C 1.975 178.648 176.600 0.122 0.000 1.050 280 K CA 1.640 58.002 56.287 0.126 0.000 0.934 280 K CB -0.402 32.134 32.500 0.059 0.000 0.718 280 K HN 0.268 nan 8.250 nan 0.000 0.443 281 A N 1.219 124.089 122.820 0.083 0.000 1.917 281 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 281 A C 2.138 179.759 177.584 0.062 0.000 1.182 281 A CA 2.015 54.090 52.037 0.062 0.000 0.633 281 A CB -0.636 18.390 19.000 0.044 0.000 0.819 281 A HN 0.424 nan 8.150 nan 0.000 0.448 282 R N -1.419 119.117 120.500 0.060 0.000 2.062 282 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 282 R C 1.857 178.144 176.300 -0.021 0.000 1.136 282 R CA 1.896 57.996 56.100 0.000 0.000 0.948 282 R CB -1.026 29.253 30.300 -0.035 0.000 0.845 282 R HN 0.537 nan 8.270 nan 0.000 0.430 283 Y N 0.928 121.243 120.300 0.026 0.000 2.114 283 Y HA -0.247 4.303 4.550 0.000 0.000 0.282 283 Y C 2.379 178.283 175.900 0.008 0.000 1.165 283 Y CA 2.287 60.398 58.100 0.018 0.000 1.148 283 Y CB -0.301 38.169 38.460 0.016 0.000 0.972 283 Y HN 0.139 nan 8.280 nan 0.000 0.504 284 K N 0.700 121.198 120.400 0.163 0.000 2.026 284 K HA -0.255 4.065 4.320 -0.000 0.000 0.208 284 K C 2.117 178.754 176.600 0.063 0.000 1.048 284 K CA 1.903 58.245 56.287 0.091 0.000 0.929 284 K CB -0.224 32.314 32.500 0.062 0.000 0.713 284 K HN 0.594 nan 8.250 nan 0.000 0.439 285 E N 0.586 120.812 120.200 0.044 0.000 2.106 285 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 285 E C 2.039 178.648 176.600 0.015 0.000 0.984 285 E CA 1.182 57.595 56.400 0.022 0.000 0.806 285 E CB -0.324 29.381 29.700 0.008 0.000 0.750 285 E HN 0.377 nan 8.360 nan 0.000 0.458 286 I N 1.351 121.924 120.570 0.006 0.000 2.202 286 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 286 I C 2.519 178.661 176.117 0.042 0.000 1.091 286 I CA 0.830 62.127 61.300 -0.006 0.000 1.368 286 I CB -0.156 37.813 38.000 -0.052 0.000 1.058 286 I HN 0.041 nan 8.210 nan 0.000 0.410 287 V N 0.550 120.508 119.914 0.074 0.000 2.407 287 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 287 V C 2.412 178.591 176.094 0.143 0.000 1.055 287 V CA 1.728 64.100 62.300 0.120 0.000 1.049 287 V CB -0.825 31.074 31.823 0.126 0.000 0.662 287 V HN 0.476 nan 8.190 nan 0.000 0.455 288 Q N 0.016 119.870 119.800 0.090 0.000 2.020 288 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 288 Q C 2.522 178.550 176.000 0.048 0.000 0.982 288 Q CA 1.814 57.657 55.803 0.066 0.000 0.838 288 Q CB -0.499 28.263 28.738 0.039 0.000 0.899 288 Q HN 0.655 nan 8.270 nan 0.000 0.423 289 A N 0.632 123.472 122.820 0.032 0.000 1.903 289 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 289 A C 1.948 179.535 177.584 0.004 0.000 1.191 289 A CA 1.829 53.867 52.037 0.001 0.000 0.638 289 A CB -1.086 17.902 19.000 -0.019 0.000 0.823 289 A HN 0.544 nan 8.150 nan 0.000 0.451 290 Y N 0.312 120.561 120.300 -0.085 0.000 2.097 290 Y HA -0.190 4.360 4.550 -0.000 0.000 0.282 290 Y C 2.043 177.878 175.900 -0.108 0.000 1.152 290 Y CA 2.034 60.064 58.100 -0.117 0.000 1.136 290 Y CB -0.355 38.034 38.460 -0.118 0.000 0.975 290 Y HN 0.226 nan 8.280 nan 0.000 0.498 291 L N -0.153 121.047 121.223 -0.039 0.000 2.093 291 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 291 L C 2.361 179.163 176.870 -0.113 0.000 1.085 291 L CA 1.709 56.499 54.840 -0.084 0.000 0.755 291 L CB -0.507 41.596 42.059 0.073 0.000 0.904 291 L HN 0.299 nan 8.230 nan 0.000 0.435 292 E N -0.652 119.503 120.200 -0.076 0.000 2.106 292 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 292 E C 2.191 178.728 176.600 -0.105 0.000 0.984 292 E CA 1.129 57.487 56.400 -0.071 0.000 0.806 292 E CB 0.112 29.787 29.700 -0.042 0.000 0.750 292 E HN 0.261 nan 8.360 nan 0.000 0.458 293 V N 0.585 120.411 119.914 -0.147 0.000 2.825 293 V HA -0.020 4.100 4.120 -0.000 0.000 0.246 293 V C 0.637 176.615 176.094 -0.194 0.000 1.068 293 V CA 0.563 62.773 62.300 -0.150 0.000 1.088 293 V CB 0.808 32.547 31.823 -0.140 0.000 0.733 293 V HN -0.049 nan 8.190 nan 0.000 0.468 294 V N 2.346 122.069 119.914 -0.318 0.000 2.334 294 V HA 0.372 4.492 4.120 -0.000 0.000 0.281 294 V C -2.479 173.443 176.094 -0.287 0.000 1.016 294 V CA -2.033 60.055 62.300 -0.353 0.000 0.832 294 V CB 1.142 32.576 31.823 -0.648 0.000 0.999 294 V HN 0.268 nan 8.190 nan 0.000 0.439 295 P HA 0.156 nan 4.420 nan 0.000 0.267 295 P C -2.583 174.656 177.300 -0.102 0.000 1.200 295 P CA -0.935 62.100 63.100 -0.108 0.000 0.772 295 P CB -0.170 31.490 31.700 -0.067 0.000 0.855 296 P HA 0.047 nan 4.420 nan 0.000 0.266 296 P C 1.042 178.348 177.300 0.010 0.000 1.195 296 P CA 1.056 64.156 63.100 0.000 0.000 0.768 296 P CB 0.170 31.890 31.700 0.032 0.000 0.838 297 G N 2.789 111.612 108.800 0.039 0.000 2.284 297 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.230 297 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.230 297 G C 0.958 175.878 174.900 0.033 0.000 1.021 297 G CA -0.181 44.943 45.100 0.040 0.000 0.619 297 G HN 0.539 nan 8.290 nan 0.000 0.510 298 R N 0.245 120.744 120.500 -0.001 0.000 2.509 298 R HA 0.272 4.612 4.340 -0.000 0.000 0.300 298 R C 0.516 176.811 176.300 -0.009 0.000 0.985 298 R CA -0.375 55.725 56.100 0.000 0.000 1.092 298 R CB 0.406 30.690 30.300 -0.026 0.000 1.237 298 R HN 0.203 nan 8.270 nan 0.000 0.546 299 R N 0.104 120.588 120.500 -0.027 0.000 2.248 299 R HA 0.134 4.474 4.340 -0.000 0.000 0.337 299 R C 1.060 177.421 176.300 0.101 0.000 1.106 299 R CA -0.160 55.896 56.100 -0.074 0.000 0.959 299 R CB 1.089 31.197 30.300 -0.321 0.000 1.075 299 R HN 0.166 nan 8.270 nan 0.000 0.480 300 G N 1.601 110.515 108.800 0.189 0.000 2.572 300 G HA2 0.232 4.192 3.960 -0.000 0.000 0.216 300 G HA3 0.232 4.192 3.960 -0.000 0.000 0.216 300 G C 0.520 175.483 174.900 0.107 0.000 1.133 300 G CA 0.612 45.846 45.100 0.223 0.000 0.791 300 G HN 0.811 nan 8.290 nan 0.000 0.538 301 G N -0.995 107.853 108.800 0.080 0.000 2.335 301 G HA2 0.177 4.137 3.960 -0.000 0.000 0.592 301 G HA3 0.177 4.137 3.960 -0.000 0.000 0.592 301 G C -1.276 173.542 174.900 -0.136 0.000 1.442 301 G CA -0.956 44.199 45.100 0.092 0.000 0.976 301 G HN 0.322 nan 8.290 nan 0.000 0.652 302 I N 1.168 121.727 120.570 -0.018 0.000 2.389 302 I HA 0.501 4.671 4.170 -0.000 0.000 0.288 302 I C 0.045 176.157 176.117 -0.007 0.000 0.999 302 I CA -0.616 60.607 61.300 -0.128 0.000 1.129 302 I CB 2.241 40.190 38.000 -0.085 0.000 1.288 302 I HN 0.426 nan 8.210 nan 0.000 0.444 303 T N 5.441 119.963 114.554 -0.053 0.000 2.807 303 T HA 0.427 4.777 4.350 -0.000 0.000 0.279 303 T C -0.219 174.516 174.700 0.058 0.000 0.993 303 T CA -0.446 61.648 62.100 -0.009 0.000 0.970 303 T CB 2.123 70.959 68.868 -0.054 0.000 0.950 303 T HN 0.130 nan 8.240 nan 0.000 0.441 304 V N 3.449 123.414 119.914 0.085 0.000 2.465 304 V HA 0.250 4.370 4.120 -0.000 0.000 0.279 304 V C -0.009 176.187 176.094 0.169 0.000 1.045 304 V CA -0.789 61.611 62.300 0.167 0.000 0.938 304 V CB 1.388 33.327 31.823 0.193 0.000 0.986 304 V HN 0.889 nan 8.190 nan 0.000 0.467 305 W N 6.177 127.505 121.300 0.046 0.000 1.496 305 W HA 0.513 5.173 4.660 0.000 0.000 0.422 305 W C 0.509 177.069 176.519 0.069 0.000 0.638 305 W CA 0.519 57.890 57.345 0.043 0.000 2.105 305 W CB 0.274 29.833 29.460 0.164 0.000 1.639 305 W HN 0.858 nan 8.180 nan 0.000 0.304 306 G N 0.717 109.422 108.800 -0.157 0.000 2.347 306 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.477 306 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.477 306 G C -0.154 174.692 174.900 -0.091 0.000 1.349 306 G CA -0.715 44.266 45.100 -0.198 0.000 1.000 306 G HN 0.139 nan 8.290 nan 0.000 0.605 307 I N 0.827 121.342 120.570 -0.092 0.000 2.368 307 I HA 0.446 4.616 4.170 -0.000 0.000 0.238 307 I C 1.599 177.794 176.117 0.129 0.000 1.076 307 I CA 1.283 62.575 61.300 -0.013 0.000 1.397 307 I CB -0.150 37.775 38.000 -0.126 0.000 1.141 307 I HN 0.826 nan 8.210 nan 0.000 0.430 308 A N 0.098 122.952 122.820 0.056 0.000 2.374 308 A HA 0.320 4.640 4.320 -0.000 0.000 0.317 308 A C 0.054 177.663 177.584 0.042 0.000 1.094 308 A CA -0.544 51.551 52.037 0.096 0.000 0.765 308 A CB 0.954 19.965 19.000 0.017 0.000 1.268 308 A HN 0.156 nan 8.150 nan 0.000 0.438 309 D N 1.632 122.088 120.400 0.093 0.000 2.149 309 D HA -0.139 4.501 4.640 -0.000 0.000 0.194 309 D C -0.760 175.387 176.300 -0.255 0.000 1.001 309 D CA 2.230 56.290 54.000 0.099 0.000 0.849 309 D CB -0.889 40.094 40.800 0.304 0.000 0.939 309 D HN 0.451 nan 8.370 nan 0.000 0.449 310 P HA -0.039 nan 4.420 nan 0.000 0.233 310 P C 0.424 177.386 177.300 -0.564 0.000 1.167 310 P CA 0.944 63.306 63.100 -1.231 0.000 0.770 310 P CB 0.125 31.346 31.700 -0.798 0.000 0.837 311 D N -0.600 119.636 120.400 -0.274 0.000 2.317 311 D HA -0.028 4.612 4.640 -0.000 0.000 0.211 311 D C 0.938 177.208 176.300 -0.050 0.000 0.966 311 D CA 0.669 54.581 54.000 -0.148 0.000 0.876 311 D CB -0.386 40.340 40.800 -0.123 0.000 0.927 311 D HN 0.103 nan 8.370 nan 0.000 0.519 312 S N 1.210 116.911 115.700 0.002 0.000 2.549 312 S HA 0.021 4.491 4.470 -0.000 0.000 0.279 312 S C 1.510 176.244 174.600 0.223 0.000 1.321 312 S CA -0.879 57.422 58.200 0.167 0.000 1.054 312 S CB 0.410 63.713 63.200 0.173 0.000 0.899 312 S HN 0.351 nan 8.310 nan 0.000 0.497 313 W N 5.681 127.036 121.300 0.091 0.000 2.296 313 W HA -0.182 4.478 4.660 -0.000 0.000 0.296 313 W C 0.334 176.902 176.519 0.083 0.000 1.220 313 W CA 1.174 58.573 57.345 0.090 0.000 1.223 313 W CB -1.021 28.503 29.460 0.107 0.000 1.139 313 W HN 0.620 nan 8.180 nan 0.000 0.534 314 L N 0.085 121.030 121.223 -0.463 0.000 2.741 314 L HA 0.039 4.379 4.340 -0.000 0.000 0.237 314 L C 2.022 178.819 176.870 -0.122 0.000 1.178 314 L CA -0.374 54.157 54.840 -0.516 0.000 0.973 314 L CB -0.838 40.737 42.059 -0.806 0.000 1.255 314 L HN -0.194 nan 8.230 nan 0.000 0.498 315 Y N 1.058 121.268 120.300 -0.149 0.000 2.315 315 Y HA -0.106 4.444 4.550 0.000 0.000 0.288 315 Y C 0.771 176.552 175.900 -0.199 0.000 1.154 315 Y CA 0.694 58.697 58.100 -0.163 0.000 1.229 315 Y CB 0.136 38.533 38.460 -0.105 0.000 0.980 315 Y HN -0.011 nan 8.280 nan 0.000 0.540 316 T N 2.478 116.975 114.554 -0.095 0.000 2.886 316 T HA 0.393 4.743 4.350 -0.000 0.000 0.292 316 T C -1.562 173.122 174.700 -0.027 0.000 1.012 316 T CA -0.618 61.398 62.100 -0.140 0.000 0.982 316 T CB 1.479 70.274 68.868 -0.121 0.000 1.018 316 T HN 0.316 nan 8.240 nan 0.000 0.451 317 H N 1.695 120.642 119.070 -0.206 0.000 3.086 317 H HA 0.318 4.874 4.556 -0.000 0.000 0.353 317 H C -0.736 174.505 175.328 -0.146 0.000 1.134 317 H CA -0.824 55.116 56.048 -0.180 0.000 1.248 317 H CB 0.824 30.434 29.762 -0.253 0.000 1.878 317 H HN 0.400 nan 8.280 nan 0.000 0.527 318 Q N 1.687 121.407 119.800 -0.134 0.000 2.457 318 Q HA -0.279 4.061 4.340 -0.000 0.000 0.283 318 Q C -0.170 175.697 176.000 -0.222 0.000 1.234 318 Q CA 1.318 57.015 55.803 -0.176 0.000 0.877 318 Q CB -2.065 26.511 28.738 -0.270 0.000 1.250 318 Q HN 0.997 nan 8.270 nan 0.000 0.481 319 N N -1.570 117.023 118.700 -0.179 0.000 2.714 319 N HA -0.229 4.511 4.740 -0.000 0.000 0.250 319 N C -0.671 174.710 175.510 -0.214 0.000 1.117 319 N CA 1.122 54.074 53.050 -0.163 0.000 0.719 319 N CB -0.514 37.907 38.487 -0.111 0.000 1.081 319 N HN 0.415 nan 8.380 nan 0.000 0.557 320 L N 0.056 121.086 121.223 -0.322 0.000 2.386 320 L HA 0.598 4.938 4.340 -0.000 0.000 0.271 320 L C -2.099 174.536 176.870 -0.391 0.000 0.993 320 L CA -1.908 52.730 54.840 -0.337 0.000 0.819 320 L CB 2.113 43.906 42.059 -0.443 0.000 1.294 320 L HN -0.186 nan 8.230 nan 0.000 0.414 321 P HA 0.165 nan 4.420 nan 0.000 0.274 321 P C -1.414 175.362 177.300 -0.873 0.000 1.231 321 P CA -0.086 62.584 63.100 -0.718 0.000 0.790 321 P CB 1.749 33.012 31.700 -0.729 0.000 0.951 322 D N 0.767 120.537 120.400 -1.050 0.000 2.599 322 D HA 0.311 4.951 4.640 -0.000 0.000 0.252 322 D C -1.133 174.789 176.300 -0.629 0.000 1.232 322 D CA -0.177 53.440 54.000 -0.639 0.000 0.819 322 D CB 1.556 42.347 40.800 -0.016 0.000 1.401 322 D HN 0.410 nan 8.370 nan 0.000 0.429 323 W N 2.098 123.441 121.300 0.073 0.000 1.809 323 W HA 0.257 4.917 4.660 -0.000 0.000 0.298 323 W C -2.361 174.244 176.519 0.143 0.000 0.905 323 W CA -1.164 56.253 57.345 0.119 0.000 1.872 323 W CB 1.317 30.807 29.460 0.051 0.000 2.092 323 W HN 0.182 nan 8.180 nan 0.000 0.403 324 P HA 0.035 nan 4.420 nan 0.000 0.245 324 P C 0.644 178.152 177.300 0.345 0.000 1.203 324 P CA 1.092 64.350 63.100 0.263 0.000 0.792 324 P CB 0.924 32.722 31.700 0.163 0.000 0.997 325 L N -2.228 119.183 121.223 0.313 0.000 2.343 325 L HA 0.375 4.715 4.340 -0.000 0.000 0.264 325 L C 1.399 178.362 176.870 0.154 0.000 1.050 325 L CA -0.962 54.049 54.840 0.284 0.000 0.956 325 L CB 0.509 42.720 42.059 0.253 0.000 1.576 325 L HN -0.332 nan 8.230 nan 0.000 0.521 326 L N -0.774 120.500 121.223 0.085 0.000 2.463 326 L HA 0.223 4.563 4.340 -0.000 0.000 0.219 326 L C -0.464 176.198 176.870 -0.347 0.000 1.088 326 L CA 0.364 55.103 54.840 -0.168 0.000 0.849 326 L CB 0.269 42.242 42.059 -0.144 0.000 1.012 326 L HN 0.221 nan 8.230 nan 0.000 0.468 327 F N 0.581 120.575 119.950 0.073 0.000 2.480 327 F HA 0.281 4.808 4.527 -0.000 0.000 0.329 327 F C 0.612 176.446 175.800 0.057 0.000 1.091 327 F CA -1.375 56.648 58.000 0.038 0.000 0.972 327 F CB 0.940 39.954 39.000 0.023 0.000 1.150 327 F HN -0.033 nan 8.300 nan 0.000 0.467 328 N N 0.269 119.090 118.700 0.202 0.000 2.431 328 N HA 0.093 4.833 4.740 -0.000 0.000 0.289 328 N C 0.197 175.800 175.510 0.154 0.000 1.277 328 N CA -0.378 52.774 53.050 0.170 0.000 0.972 328 N CB 0.085 38.643 38.487 0.119 0.000 1.143 328 N HN 0.548 nan 8.380 nan 0.000 0.578 329 D N -1.630 118.863 120.400 0.156 0.000 2.263 329 D HA -0.092 4.548 4.640 -0.000 0.000 0.208 329 D C 0.213 176.552 176.300 0.066 0.000 0.971 329 D CA 1.259 55.322 54.000 0.104 0.000 0.867 329 D CB -0.309 40.585 40.800 0.156 0.000 0.929 329 D HN 0.603 nan 8.370 nan 0.000 0.492 330 N N -0.046 118.698 118.700 0.074 0.000 2.268 330 N HA 0.115 4.855 4.740 -0.000 0.000 0.204 330 N C -0.402 175.139 175.510 0.051 0.000 1.124 330 N CA -0.072 53.007 53.050 0.049 0.000 0.838 330 N CB 0.656 39.168 38.487 0.042 0.000 0.994 330 N HN -0.109 nan 8.380 nan 0.000 0.489 331 L N -0.249 121.021 121.223 0.080 0.000 4.040 331 L HA -0.216 4.124 4.340 -0.000 0.000 0.410 331 L C -0.540 176.450 176.870 0.200 0.000 1.187 331 L CA 1.140 56.036 54.840 0.095 0.000 0.956 331 L CB -2.385 39.658 42.059 -0.027 0.000 2.022 331 L HN 0.368 nan 8.230 nan 0.000 0.897 332 Q N 0.231 120.143 119.800 0.188 0.000 2.235 332 Q HA 0.503 4.843 4.340 -0.000 0.000 0.250 332 Q C -1.865 174.189 176.000 0.091 0.000 0.909 332 Q CA -2.008 53.874 55.803 0.131 0.000 0.910 332 Q CB 0.804 29.565 28.738 0.039 0.000 1.223 332 Q HN 0.085 nan 8.270 nan 0.000 0.432 333 P HA 0.084 nan 4.420 nan 0.000 0.267 333 P C -0.490 176.628 177.300 -0.304 0.000 1.205 333 P CA 0.135 62.880 63.100 -0.590 0.000 0.765 333 P CB 0.683 32.001 31.700 -0.638 0.000 0.828 334 K N 4.593 124.824 120.400 -0.282 0.000 2.177 334 K HA 0.314 4.634 4.320 -0.000 0.000 0.238 334 K C -1.572 174.979 176.600 -0.083 0.000 1.015 334 K CA -1.781 54.431 56.287 -0.126 0.000 0.922 334 K CB -0.211 32.241 32.500 -0.081 0.000 1.127 334 K HN 0.144 nan 8.250 nan 0.000 0.469 335 P HA -0.245 nan 4.420 nan 0.000 0.217 335 P C 0.815 178.107 177.300 -0.012 0.000 1.148 335 P CA 1.435 64.525 63.100 -0.016 0.000 0.828 335 P CB 0.025 31.720 31.700 -0.008 0.000 0.783 336 A N -1.033 121.772 122.820 -0.025 0.000 1.940 336 A HA -0.292 4.028 4.320 -0.000 0.000 0.221 336 A C 2.293 179.741 177.584 -0.226 0.000 1.190 336 A CA 2.076 54.056 52.037 -0.095 0.000 0.647 336 A CB -1.983 16.914 19.000 -0.173 0.000 0.821 336 A HN 0.234 nan 8.150 nan 0.000 0.457 337 Y N 0.338 120.440 120.300 -0.330 0.000 2.200 337 Y HA -0.221 4.329 4.550 -0.000 0.000 0.290 337 Y C 2.568 178.346 175.900 -0.203 0.000 1.137 337 Y CA 2.162 60.059 58.100 -0.338 0.000 1.163 337 Y CB -0.224 37.951 38.460 -0.475 0.000 0.988 337 Y HN 0.344 nan 8.280 nan 0.000 0.518 338 Q N 0.027 119.830 119.800 0.005 0.000 2.135 338 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 338 Q C 2.532 178.482 176.000 -0.084 0.000 0.981 338 Q CA 1.439 57.222 55.803 -0.034 0.000 0.856 338 Q CB -1.224 27.525 28.738 0.019 0.000 0.902 338 Q HN 0.657 nan 8.270 nan 0.000 0.425 339 G N 0.690 109.456 108.800 -0.057 0.000 2.421 339 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 339 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 339 G C 1.664 176.542 174.900 -0.037 0.000 1.171 339 G CA 1.251 46.346 45.100 -0.009 0.000 0.775 339 G HN 0.270 nan 8.290 nan 0.000 0.543 340 V N 0.687 120.533 119.914 -0.115 0.000 2.231 340 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 340 V C 3.004 178.984 176.094 -0.189 0.000 1.054 340 V CA 1.737 63.947 62.300 -0.151 0.000 1.015 340 V CB -0.975 30.701 31.823 -0.245 0.000 0.638 340 V HN 0.233 nan 8.190 nan 0.000 0.444 341 V N 0.056 119.784 119.914 -0.310 0.000 2.282 341 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 341 V C 2.512 178.539 176.094 -0.113 0.000 1.057 341 V CA 2.397 64.554 62.300 -0.239 0.000 1.032 341 V CB -0.807 30.862 31.823 -0.257 0.000 0.645 341 V HN 0.644 nan 8.190 nan 0.000 0.447 342 E N 0.259 120.411 120.200 -0.080 0.000 2.070 342 E HA -0.264 4.086 4.350 -0.000 0.000 0.197 342 E C 2.295 178.886 176.600 -0.016 0.000 1.004 342 E CA 1.522 57.901 56.400 -0.035 0.000 0.805 342 E CB -0.390 29.299 29.700 -0.019 0.000 0.744 342 E HN 0.628 nan 8.360 nan 0.000 0.451 343 A N 1.021 123.836 122.820 -0.007 0.000 1.930 343 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 343 A C 2.195 179.801 177.584 0.037 0.000 1.175 343 A CA 0.905 52.958 52.037 0.027 0.000 0.627 343 A CB -0.479 18.553 19.000 0.053 0.000 0.815 343 A HN 0.114 nan 8.150 nan 0.000 0.443 344 L N -0.052 121.178 121.223 0.013 0.000 2.109 344 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 344 L C 1.444 178.311 176.870 -0.005 0.000 1.086 344 L CA 0.359 55.208 54.840 0.014 0.000 0.760 344 L CB -0.537 41.496 42.059 -0.044 0.000 0.910 344 L HN 0.256 nan 8.230 nan 0.000 0.437 345 S N 0.000 115.686 115.700 -0.023 0.000 2.498 345 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 345 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 345 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 345 S HN 0.000 nan 8.310 nan 0.000 0.517