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 3mq9_1_E DATA FIRST_RESID 4 DATA SEQUENCE EGKLVIWING DKGYNGLAEV GKKFEKDTGI KVTVEHPDKL EEKFPQVAAT DATA SEQUENCE GDGPDIIFWA HDRFGGYAQS GLLAEITPDK AFQDKLYPFT WDAVRYNGKL DATA SEQUENCE IAYPIAVEAL SLIYNKDLLP NPPKTWEEIP ALDKELKAKG KSALMFNLQE DATA SEQUENCE PYFTWPLIAA DGGYAFKYEN GKYDIKDVGV DNAGAKAGLT FLVDLIKNKH DATA SEQUENCE MNADTDYSIA EAAFNKGETA MTINGPWAWS NIDTSKVNYG VTVLPTFKGQ DATA SEQUENCE PSKPFVGVLS AGINAASPNK ELAKEFLENY LLTDEGLEAV NKDKPLGAVA DATA SEQUENCE LKSYEEELAK DPRIAATMEN AQKGEIMPNI PQMSAFWYAV RTAVINAASG DATA SEQUENCE RQTVDEALKD AQTRITAARD GLRAVXEARN VTHLLQQELT EAQKGFQDVE DATA SEQUENCE AQAATANHTV XALXASLDAE KAQGQKKVEE LEGEITTLNH KLQDASAEVE DATA SEQUENCE RLRR 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.595 176.600 -0.008 0.000 1.382 4 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 4 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 5 G N 2.807 111.606 108.800 -0.003 0.000 2.217 5 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.246 5 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.246 5 G C -0.022 174.882 174.900 0.006 0.000 0.990 5 G CA 0.692 45.792 45.100 0.001 0.000 0.627 5 G HN 0.848 nan 8.290 nan 0.000 0.522 6 K N -0.711 119.691 120.400 0.002 0.000 2.509 6 K HA 0.840 5.160 4.320 -0.000 0.000 0.266 6 K C -1.034 175.557 176.600 -0.016 0.000 0.987 6 K CA -1.295 54.994 56.287 0.003 0.000 0.868 6 K CB 1.637 34.138 32.500 0.001 0.000 1.421 6 K HN 0.161 nan 8.250 nan 0.000 0.444 7 L N 2.163 123.364 121.223 -0.037 0.000 2.305 7 L HA 0.482 4.822 4.340 -0.000 0.000 0.284 7 L C -0.873 175.941 176.870 -0.093 0.000 1.013 7 L CA -1.258 53.525 54.840 -0.095 0.000 0.819 7 L CB 1.885 43.824 42.059 -0.200 0.000 1.227 7 L HN 0.513 nan 8.230 nan 0.000 0.417 8 V N 6.011 125.881 119.914 -0.073 0.000 2.435 8 V HA 0.583 4.703 4.120 -0.000 0.000 0.290 8 V C -0.366 175.708 176.094 -0.033 0.000 1.030 8 V CA -0.252 62.033 62.300 -0.026 0.000 0.881 8 V CB 1.670 33.492 31.823 -0.001 0.000 0.983 8 V HN 0.583 nan 8.190 nan 0.000 0.445 9 I N 6.480 127.103 120.570 0.089 0.000 2.545 9 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 9 I C -1.304 175.094 176.117 0.469 0.000 1.040 9 I CA -0.415 60.999 61.300 0.191 0.000 1.068 9 I CB 2.127 40.237 38.000 0.184 0.000 1.251 9 I HN 0.565 nan 8.210 nan 0.000 0.424 10 W N 7.222 128.633 121.300 0.185 0.000 2.475 10 W HA 0.681 5.341 4.660 -0.000 0.000 0.317 10 W C -0.437 176.262 176.519 0.300 0.000 1.046 10 W CA -0.966 56.489 57.345 0.183 0.000 1.215 10 W CB 1.282 30.820 29.460 0.131 0.000 1.335 10 W HN 0.182 nan 8.180 nan 0.000 0.471 11 I N 3.071 123.892 120.570 0.419 0.000 2.865 11 I HA 0.351 4.521 4.170 -0.000 0.000 0.302 11 I C -0.131 176.169 176.117 0.306 0.000 1.140 11 I CA -0.856 60.659 61.300 0.358 0.000 1.021 11 I CB 1.782 39.848 38.000 0.110 0.000 1.233 11 I HN 0.237 nan 8.210 nan 0.000 0.427 12 N N 2.933 121.826 118.700 0.322 0.000 2.444 12 N HA 0.224 4.964 4.740 -0.000 0.000 0.255 12 N C 0.942 176.551 175.510 0.166 0.000 1.255 12 N CA 0.859 54.075 53.050 0.276 0.000 0.933 12 N CB 1.535 40.144 38.487 0.203 0.000 1.143 12 N HN 0.734 nan 8.380 nan 0.000 0.453 13 G N 0.192 109.068 108.800 0.128 0.000 2.509 13 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 13 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 13 G C 0.561 175.539 174.900 0.130 0.000 1.124 13 G CA 0.864 45.992 45.100 0.047 0.000 0.776 13 G HN 0.807 nan 8.290 nan 0.000 0.547 14 D N -0.377 120.069 120.400 0.078 0.000 2.325 14 D HA 0.099 4.739 4.640 -0.000 0.000 0.225 14 D C 0.691 176.999 176.300 0.014 0.000 1.096 14 D CA 0.050 54.071 54.000 0.035 0.000 0.844 14 D CB 0.203 41.003 40.800 0.000 0.000 0.925 14 D HN 0.012 nan 8.370 nan 0.000 0.513 15 K N -0.337 120.091 120.400 0.046 0.000 2.280 15 K HA 0.577 4.897 4.320 -0.000 0.000 0.234 15 K C 0.643 177.206 176.600 -0.062 0.000 1.028 15 K CA -0.939 55.350 56.287 0.003 0.000 0.882 15 K CB 0.956 33.466 32.500 0.018 0.000 1.194 15 K HN -0.005 nan 8.250 nan 0.000 0.458 16 G N 1.787 110.525 108.800 -0.105 0.000 3.101 16 G HA2 0.152 4.112 3.960 -0.000 0.000 0.272 16 G HA3 0.152 4.112 3.960 -0.000 0.000 0.272 16 G C 0.714 175.508 174.900 -0.176 0.000 0.801 16 G CA -0.189 44.791 45.100 -0.200 0.000 1.978 16 G HN 0.575 nan 8.290 nan 0.000 0.591 17 Y N 0.520 120.765 120.300 -0.092 0.000 2.242 17 Y HA -0.115 4.435 4.550 -0.000 0.000 0.291 17 Y C 2.156 178.041 175.900 -0.025 0.000 1.137 17 Y CA 1.158 59.217 58.100 -0.068 0.000 1.181 17 Y CB -0.587 37.836 38.460 -0.062 0.000 0.989 17 Y HN 0.384 nan 8.280 nan 0.000 0.527 18 N N 0.883 119.475 118.700 -0.181 0.000 2.058 18 N HA -0.094 4.646 4.740 -0.000 0.000 0.191 18 N C 2.283 177.777 175.510 -0.026 0.000 1.037 18 N CA 1.424 54.445 53.050 -0.048 0.000 0.848 18 N CB -0.713 37.696 38.487 -0.131 0.000 1.021 18 N HN 0.520 nan 8.380 nan 0.000 0.422 19 G N 1.389 110.141 108.800 -0.079 0.000 2.505 19 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 19 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 19 G C 1.442 176.342 174.900 0.000 0.000 1.145 19 G CA 0.881 45.957 45.100 -0.039 0.000 0.761 19 G HN 0.201 nan 8.290 nan 0.000 0.571 20 L N 1.273 122.497 121.223 0.001 0.000 2.093 20 L HA 0.258 4.598 4.340 -0.000 0.000 0.208 20 L C 3.044 179.982 176.870 0.114 0.000 1.085 20 L CA 2.013 56.877 54.840 0.041 0.000 0.755 20 L CB -0.826 41.217 42.059 -0.026 0.000 0.904 20 L HN 0.238 nan 8.230 nan 0.000 0.435 21 A N -0.565 122.318 122.820 0.105 0.000 1.908 21 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 21 A C 2.100 179.756 177.584 0.121 0.000 1.181 21 A CA 1.759 53.867 52.037 0.118 0.000 0.627 21 A CB -0.599 18.473 19.000 0.120 0.000 0.818 21 A HN 0.579 nan 8.150 nan 0.000 0.445 22 E N -0.020 120.238 120.200 0.096 0.000 2.070 22 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 22 E C 2.172 178.853 176.600 0.135 0.000 1.004 22 E CA 1.610 58.066 56.400 0.094 0.000 0.805 22 E CB -0.710 29.026 29.700 0.060 0.000 0.744 22 E HN 0.469 nan 8.360 nan 0.000 0.451 23 V N 1.068 121.073 119.914 0.152 0.000 2.407 23 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 23 V C 2.490 178.799 176.094 0.358 0.000 1.055 23 V CA 1.862 64.288 62.300 0.211 0.000 1.049 23 V CB -1.246 30.660 31.823 0.139 0.000 0.662 23 V HN 0.320 nan 8.190 nan 0.000 0.455 24 G N -0.044 108.961 108.800 0.342 0.000 2.440 24 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 24 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 24 G C 1.676 176.722 174.900 0.244 0.000 1.154 24 G CA 0.886 46.156 45.100 0.284 0.000 0.767 24 G HN 0.490 nan 8.290 nan 0.000 0.552 25 K N -0.026 120.487 120.400 0.187 0.000 2.148 25 K HA 0.028 4.348 4.320 -0.000 0.000 0.204 25 K C 2.470 179.169 176.600 0.166 0.000 1.050 25 K CA 0.613 56.987 56.287 0.146 0.000 0.942 25 K CB -0.066 32.499 32.500 0.109 0.000 0.724 25 K HN 0.064 nan 8.250 nan 0.000 0.446 26 K N 0.339 120.870 120.400 0.220 0.000 2.148 26 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 26 K C 1.917 178.689 176.600 0.287 0.000 1.050 26 K CA 1.015 57.454 56.287 0.254 0.000 0.942 26 K CB -0.125 32.558 32.500 0.304 0.000 0.724 26 K HN 0.062 nan 8.250 nan 0.000 0.446 27 F N 2.070 122.053 119.950 0.055 0.000 2.163 27 F HA -0.117 4.410 4.527 -0.000 0.000 0.297 27 F C 2.414 178.159 175.800 -0.092 0.000 1.094 27 F CA 1.472 59.343 58.000 -0.215 0.000 1.290 27 F CB -0.117 38.798 39.000 -0.141 0.000 1.017 27 F HN 0.121 nan 8.300 nan 0.000 0.483 28 E N 0.330 120.592 120.200 0.104 0.000 2.085 28 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 28 E C 2.342 178.921 176.600 -0.035 0.000 0.994 28 E CA 1.440 57.849 56.400 0.016 0.000 0.801 28 E CB -0.213 29.527 29.700 0.067 0.000 0.743 28 E HN 0.385 nan 8.360 nan 0.000 0.453 29 K N 0.222 120.627 120.400 0.008 0.000 2.002 29 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 29 K C 1.575 178.157 176.600 -0.029 0.000 1.048 29 K CA 1.926 58.218 56.287 0.008 0.000 0.930 29 K CB -0.035 32.495 32.500 0.049 0.000 0.714 29 K HN 0.053 nan 8.250 nan 0.000 0.438 30 D N -0.569 119.806 120.400 -0.041 0.000 2.224 30 D HA -0.085 4.555 4.640 -0.000 0.000 0.205 30 D C 1.426 177.639 176.300 -0.145 0.000 0.965 30 D CA 1.586 55.561 54.000 -0.041 0.000 0.852 30 D CB 0.227 41.083 40.800 0.093 0.000 0.947 30 D HN 0.475 nan 8.370 nan 0.000 0.494 31 T N -5.228 109.147 114.554 -0.297 0.000 3.004 31 T HA 0.407 4.756 4.350 -0.000 0.000 0.266 31 T C 1.640 176.219 174.700 -0.201 0.000 0.986 31 T CA 0.336 62.255 62.100 -0.302 0.000 0.902 31 T CB 1.004 69.544 68.868 -0.547 0.000 1.118 31 T HN 0.116 nan 8.240 nan 0.000 0.522 32 G N 2.012 110.717 108.800 -0.158 0.000 2.179 32 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.260 32 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.260 32 G C 0.032 174.889 174.900 -0.073 0.000 0.977 32 G CA 0.025 45.073 45.100 -0.087 0.000 0.641 32 G HN 0.567 nan 8.290 nan 0.000 0.533 33 I N 1.455 121.960 120.570 -0.110 0.000 2.322 33 I HA 0.233 4.403 4.170 -0.000 0.000 0.292 33 I C 0.877 177.011 176.117 0.028 0.000 1.060 33 I CA -0.523 60.758 61.300 -0.032 0.000 1.309 33 I CB 1.141 39.142 38.000 0.001 0.000 1.415 33 I HN 0.064 nan 8.210 nan 0.000 0.492 34 K N 5.683 126.098 120.400 0.024 0.000 2.379 34 K HA 0.317 4.637 4.320 -0.000 0.000 0.284 34 K C -0.936 175.682 176.600 0.030 0.000 1.044 34 K CA -0.236 56.071 56.287 0.032 0.000 0.974 34 K CB 0.897 33.410 32.500 0.021 0.000 0.962 34 K HN 0.340 nan 8.250 nan 0.000 0.474 35 V N 4.064 123.995 119.914 0.028 0.000 2.417 35 V HA 0.225 4.345 4.120 -0.000 0.000 0.291 35 V C -0.338 175.748 176.094 -0.013 0.000 1.024 35 V CA -0.659 61.616 62.300 -0.042 0.000 0.861 35 V CB 1.825 33.567 31.823 -0.135 0.000 0.985 35 V HN 0.817 nan 8.190 nan 0.000 0.436 36 T N 4.408 118.957 114.554 -0.009 0.000 2.797 36 T HA 0.636 4.986 4.350 -0.000 0.000 0.279 36 T C -0.390 174.347 174.700 0.062 0.000 0.991 36 T CA -0.483 61.639 62.100 0.036 0.000 0.979 36 T CB 1.734 70.631 68.868 0.048 0.000 0.943 36 T HN 0.319 nan 8.240 nan 0.000 0.444 37 V N 3.231 123.200 119.914 0.091 0.000 2.459 37 V HA 0.526 4.646 4.120 -0.000 0.000 0.295 37 V C -0.082 176.094 176.094 0.137 0.000 1.029 37 V CA -0.752 61.628 62.300 0.134 0.000 0.874 37 V CB 1.654 33.560 31.823 0.138 0.000 0.985 37 V HN 0.873 nan 8.190 nan 0.000 0.438 38 E N 2.730 123.030 120.200 0.166 0.000 2.343 38 E HA 0.524 4.874 4.350 -0.000 0.000 0.270 38 E C -1.181 175.367 176.600 -0.086 0.000 0.895 38 E CA -0.741 55.651 56.400 -0.014 0.000 0.767 38 E CB 2.010 31.674 29.700 -0.060 0.000 1.248 38 E HN 0.921 nan 8.360 nan 0.000 0.440 39 H N 0.681 119.554 119.070 -0.327 0.000 2.448 39 H HA 0.366 4.922 4.556 -0.000 0.000 0.237 39 H C -2.710 172.414 175.328 -0.340 0.000 1.391 39 H CA -2.187 53.666 56.048 -0.324 0.000 1.477 39 H CB -0.147 29.369 29.762 -0.409 0.000 1.520 39 H HN 0.260 nan 8.280 nan 0.000 0.502 40 P HA 0.136 nan 4.420 nan 0.000 0.276 40 P C -0.134 176.987 177.300 -0.299 0.000 1.252 40 P CA -0.386 62.416 63.100 -0.497 0.000 0.802 40 P CB 1.567 32.813 31.700 -0.756 0.000 1.035 41 D N 1.165 121.435 120.400 -0.217 0.000 2.424 41 D HA 0.025 4.665 4.640 -0.000 0.000 0.244 41 D C -0.091 176.150 176.300 -0.098 0.000 1.134 41 D CA 0.165 54.098 54.000 -0.111 0.000 0.881 41 D CB 0.152 40.902 40.800 -0.084 0.000 1.191 41 D HN 0.081 nan 8.370 nan 0.000 0.445 42 K N 2.890 123.270 120.400 -0.033 0.000 4.462 42 K HA -0.178 4.142 4.320 -0.000 0.000 0.278 42 K C 0.861 177.410 176.600 -0.084 0.000 0.789 42 K CA 0.470 56.743 56.287 -0.023 0.000 0.765 42 K CB -1.650 30.844 32.500 -0.009 0.000 1.839 42 K HN 0.564 nan 8.250 nan 0.000 0.418 43 L N -0.515 120.636 121.223 -0.120 0.000 2.341 43 L HA 0.001 4.341 4.340 -0.000 0.000 0.214 43 L C 2.129 178.927 176.870 -0.120 0.000 1.115 43 L CA 0.819 55.583 54.840 -0.126 0.000 0.820 43 L CB -0.208 41.772 42.059 -0.131 0.000 0.944 43 L HN 0.371 nan 8.230 nan 0.000 0.452 44 E N 1.373 121.305 120.200 -0.447 0.000 2.106 44 E HA -0.275 4.075 4.350 -0.000 0.000 0.192 44 E C 1.560 178.100 176.600 -0.100 0.000 0.984 44 E CA 1.747 57.830 56.400 -0.528 0.000 0.806 44 E CB -0.416 28.622 29.700 -1.104 0.000 0.750 44 E HN 0.774 nan 8.360 nan 0.000 0.458 45 E N 0.765 120.919 120.200 -0.077 0.000 2.158 45 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 45 E C 2.082 178.684 176.600 0.003 0.000 0.982 45 E CA 0.617 57.010 56.400 -0.011 0.000 0.823 45 E CB 0.070 29.762 29.700 -0.014 0.000 0.766 45 E HN 0.196 nan 8.360 nan 0.000 0.468 46 K N -0.027 120.387 120.400 0.023 0.000 2.217 46 K HA -0.091 4.229 4.320 -0.000 0.000 0.202 46 K C 1.753 178.441 176.600 0.147 0.000 1.051 46 K CA 0.390 56.723 56.287 0.077 0.000 0.952 46 K CB -0.024 32.522 32.500 0.076 0.000 0.736 46 K HN 0.033 nan 8.250 nan 0.000 0.453 47 F N 2.994 122.930 119.950 -0.024 0.000 2.075 47 F HA -0.104 4.423 4.527 -0.000 0.000 0.297 47 F C -1.220 174.399 175.800 -0.302 0.000 1.113 47 F CA 0.740 58.648 58.000 -0.155 0.000 1.218 47 F CB -0.882 37.912 39.000 -0.343 0.000 0.984 47 F HN -0.004 nan 8.300 nan 0.000 0.472 48 P HA -0.174 nan 4.420 nan 0.000 0.225 48 P C 0.932 178.006 177.300 -0.376 0.000 1.148 48 P CA 1.553 64.326 63.100 -0.545 0.000 0.779 48 P CB -0.189 31.337 31.700 -0.290 0.000 0.780 49 Q N -0.352 119.291 119.800 -0.261 0.000 2.250 49 Q HA -0.016 4.324 4.340 -0.000 0.000 0.200 49 Q C 2.151 178.040 176.000 -0.185 0.000 0.941 49 Q CA 1.135 56.835 55.803 -0.172 0.000 0.872 49 Q CB -0.104 28.580 28.738 -0.090 0.000 0.965 49 Q HN 0.229 nan 8.270 nan 0.000 0.480 50 V N -3.388 116.392 119.914 -0.225 0.000 2.949 50 V HA 0.243 4.363 4.120 -0.000 0.000 0.245 50 V C 2.030 177.935 176.094 -0.315 0.000 1.086 50 V CA 0.905 63.087 62.300 -0.198 0.000 1.097 50 V CB -0.550 31.221 31.823 -0.088 0.000 0.762 50 V HN 0.170 nan 8.190 nan 0.000 0.470 51 A N 1.098 123.589 122.820 -0.548 0.000 1.930 51 A HA 0.202 4.522 4.320 -0.000 0.000 0.217 51 A C 2.291 179.652 177.584 -0.371 0.000 1.175 51 A CA 1.816 53.509 52.037 -0.573 0.000 0.627 51 A CB -0.832 17.538 19.000 -1.049 0.000 0.815 51 A HN 0.933 nan 8.150 nan 0.000 0.443 52 A N -0.337 122.280 122.820 -0.339 0.000 2.239 52 A HA 0.196 4.516 4.320 -0.000 0.000 0.209 52 A C 1.277 178.764 177.584 -0.161 0.000 1.171 52 A CA 1.473 53.375 52.037 -0.225 0.000 0.768 52 A CB -0.725 18.152 19.000 -0.204 0.000 0.790 52 A HN 0.706 nan 8.150 nan 0.000 0.478 53 T N -4.431 110.027 114.554 -0.160 0.000 3.585 53 T HA 0.474 4.824 4.350 -0.000 0.000 0.252 53 T C 0.883 175.514 174.700 -0.116 0.000 1.382 53 T CA 0.258 62.288 62.100 -0.116 0.000 1.584 53 T CB -0.055 68.758 68.868 -0.092 0.000 0.892 53 T HN 1.338 nan 8.240 nan 0.000 0.671 54 G N 1.375 110.099 108.800 -0.127 0.000 2.352 54 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.295 54 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.295 54 G C -0.047 174.783 174.900 -0.117 0.000 0.991 54 G CA 0.699 45.730 45.100 -0.114 0.000 0.796 54 G HN 0.659 nan 8.290 nan 0.000 0.511 55 D N -1.231 119.082 120.400 -0.144 0.000 2.621 55 D HA 0.648 5.288 4.640 -0.000 0.000 0.255 55 D C 1.040 177.220 176.300 -0.200 0.000 1.122 55 D CA 1.027 54.948 54.000 -0.132 0.000 1.096 55 D CB 1.162 41.909 40.800 -0.089 0.000 1.282 55 D HN 1.145 nan 8.370 nan 0.000 0.619 56 G N 0.392 109.082 108.800 -0.185 0.000 2.553 56 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.242 56 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.242 56 G C -2.526 172.053 174.900 -0.535 0.000 1.277 56 G CA -0.394 44.467 45.100 -0.399 0.000 0.910 56 G HN 0.502 nan 8.290 nan 0.000 0.576 57 P HA 0.369 nan 4.420 nan 0.000 0.282 57 P C -0.075 177.032 177.300 -0.323 0.000 1.249 57 P CA -0.255 62.398 63.100 -0.745 0.000 0.806 57 P CB 1.055 32.056 31.700 -1.164 0.000 0.984 58 D N 0.942 121.218 120.400 -0.206 0.000 2.183 58 D HA 0.015 4.655 4.640 -0.000 0.000 0.203 58 D C 0.849 177.099 176.300 -0.084 0.000 0.969 58 D CA 1.329 55.261 54.000 -0.114 0.000 0.842 58 D CB 0.489 41.235 40.800 -0.089 0.000 0.957 58 D HN 0.410 nan 8.370 nan 0.000 0.484 59 I N -0.841 119.675 120.570 -0.089 0.000 2.722 59 I HA 0.402 4.572 4.170 -0.000 0.000 0.295 59 I C -1.945 174.167 176.117 -0.008 0.000 1.161 59 I CA -0.929 60.344 61.300 -0.045 0.000 1.032 59 I CB 2.998 41.008 38.000 0.016 0.000 1.244 59 I HN -0.289 nan 8.210 nan 0.000 0.421 60 I N 6.574 127.102 120.570 -0.069 0.000 2.466 60 I HA 0.486 4.656 4.170 -0.000 0.000 0.289 60 I C -1.621 174.626 176.117 0.216 0.000 1.026 60 I CA -0.602 60.730 61.300 0.054 0.000 1.078 60 I CB 1.427 39.204 38.000 -0.371 0.000 1.249 60 I HN 0.543 nan 8.210 nan 0.000 0.429 61 F N 8.001 128.161 119.950 0.350 0.000 2.405 61 F HA 0.480 5.007 4.527 -0.000 0.000 0.355 61 F C -0.291 175.818 175.800 0.515 0.000 1.121 61 F CA -0.027 58.198 58.000 0.375 0.000 1.112 61 F CB 0.953 40.116 39.000 0.271 0.000 1.126 61 F HN 0.424 nan 8.300 nan 0.000 0.481 62 W N 1.805 123.257 121.300 0.253 0.000 2.989 62 W HA 0.593 5.253 4.660 -0.000 0.000 0.344 62 W C -1.246 175.174 176.519 -0.165 0.000 1.233 62 W CA -1.471 55.947 57.345 0.122 0.000 1.187 62 W CB 1.616 31.252 29.460 0.293 0.000 1.443 62 W HN 0.543 nan 8.180 nan 0.000 0.573 63 A N 1.709 124.240 122.820 -0.481 0.000 2.566 63 A HA -0.050 4.270 4.320 -0.000 0.000 0.245 63 A C 1.061 178.516 177.584 -0.215 0.000 1.056 63 A CA 1.331 53.203 52.037 -0.274 0.000 0.757 63 A CB -0.417 18.402 19.000 -0.301 0.000 0.979 63 A HN 0.833 nan 8.150 nan 0.000 0.508 64 H N 1.555 120.408 119.070 -0.361 0.000 2.460 64 H HA -0.206 4.350 4.556 -0.000 0.000 0.297 64 H C 1.196 176.428 175.328 -0.160 0.000 1.103 64 H CA 1.610 57.411 56.048 -0.413 0.000 1.292 64 H CB 0.009 29.658 29.762 -0.189 0.000 1.376 64 H HN 0.714 nan 8.280 nan 0.000 0.531 65 D N 0.989 120.950 120.400 -0.731 0.000 2.144 65 D HA -0.167 4.473 4.640 -0.000 0.000 0.200 65 D C 1.789 177.977 176.300 -0.188 0.000 0.978 65 D CA 0.634 54.322 54.000 -0.521 0.000 0.833 65 D CB -0.363 40.208 40.800 -0.382 0.000 0.961 65 D HN 0.272 nan 8.370 nan 0.000 0.470 66 R N -0.548 119.906 120.500 -0.077 0.000 2.285 66 R HA 0.000 4.340 4.340 -0.000 0.000 0.213 66 R C 1.610 177.663 176.300 -0.411 0.000 1.068 66 R CA 0.203 56.197 56.100 -0.178 0.000 1.004 66 R CB -0.670 29.562 30.300 -0.114 0.000 0.873 66 R HN 0.284 nan 8.270 nan 0.000 0.467 67 F N -0.500 119.191 119.950 -0.431 0.000 2.416 67 F HA 0.140 4.667 4.527 -0.000 0.000 0.296 67 F C 2.362 178.002 175.800 -0.266 0.000 1.099 67 F CA 0.582 58.379 58.000 -0.339 0.000 1.427 67 F CB -0.903 38.053 39.000 -0.074 0.000 1.079 67 F HN 0.065 nan 8.300 nan 0.000 0.536 68 G N -0.321 108.436 108.800 -0.071 0.000 2.422 68 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.218 68 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.218 68 G C 2.055 176.709 174.900 -0.410 0.000 1.140 68 G CA 0.789 45.709 45.100 -0.300 0.000 0.775 68 G HN 0.475 nan 8.290 nan 0.000 0.545 69 G N 0.013 108.693 108.800 -0.200 0.000 2.422 69 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 69 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 69 G C 1.599 176.512 174.900 0.022 0.000 1.146 69 G CA 0.893 45.938 45.100 -0.092 0.000 0.769 69 G HN 0.371 nan 8.290 nan 0.000 0.547 70 Y N 1.086 121.325 120.300 -0.101 0.000 2.263 70 Y HA 0.188 4.738 4.550 -0.000 0.000 0.292 70 Y C 3.040 178.845 175.900 -0.158 0.000 1.130 70 Y CA -0.074 57.970 58.100 -0.093 0.000 1.179 70 Y CB -1.098 37.322 38.460 -0.066 0.000 0.998 70 Y HN 0.262 nan 8.280 nan 0.000 0.532 71 A N -0.135 122.607 122.820 -0.130 0.000 1.969 71 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 71 A C 2.266 179.735 177.584 -0.191 0.000 1.169 71 A CA 1.422 53.331 52.037 -0.214 0.000 0.635 71 A CB -0.739 18.030 19.000 -0.385 0.000 0.810 71 A HN 0.501 nan 8.150 nan 0.000 0.445 72 Q N 0.198 119.816 119.800 -0.303 0.000 2.181 72 Q HA -0.122 4.218 4.340 -0.000 0.000 0.205 72 Q C 0.813 176.836 176.000 0.039 0.000 0.980 72 Q CA 1.613 57.416 55.803 0.001 0.000 0.862 72 Q CB -0.085 28.668 28.738 0.025 0.000 0.905 72 Q HN 0.571 nan 8.270 nan 0.000 0.429 73 S N -0.273 115.428 115.700 0.002 0.000 2.618 73 S HA 0.237 4.707 4.470 -0.000 0.000 0.242 73 S C 0.748 175.334 174.600 -0.022 0.000 0.972 73 S CA 0.247 58.443 58.200 -0.007 0.000 1.004 73 S CB 0.472 63.658 63.200 -0.022 0.000 0.778 73 S HN 0.626 nan 8.310 nan 0.000 0.459 74 G N 1.769 110.569 108.800 -0.000 0.000 2.420 74 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.305 74 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.305 74 G C 0.639 175.520 174.900 -0.030 0.000 0.971 74 G CA 0.703 45.802 45.100 -0.001 0.000 0.843 74 G HN 0.590 nan 8.290 nan 0.000 0.512 75 L N -1.645 119.551 121.223 -0.045 0.000 2.313 75 L HA 0.247 4.586 4.340 -0.000 0.000 0.214 75 L C 1.593 178.446 176.870 -0.029 0.000 1.119 75 L CA 0.491 55.277 54.840 -0.091 0.000 0.809 75 L CB -0.073 41.882 42.059 -0.174 0.000 0.933 75 L HN 0.254 nan 8.230 nan 0.000 0.449 76 L N -0.228 120.996 121.223 0.002 0.000 2.322 76 L HA 0.508 4.848 4.340 -0.000 0.000 0.279 76 L C 0.365 177.238 176.870 0.005 0.000 1.036 76 L CA -0.670 54.172 54.840 0.002 0.000 0.807 76 L CB 1.575 43.613 42.059 -0.035 0.000 1.226 76 L HN -0.091 nan 8.230 nan 0.000 0.433 77 A N 2.257 125.080 122.820 0.006 0.000 2.425 77 A HA 0.164 4.484 4.320 -0.000 0.000 0.249 77 A C 0.033 177.628 177.584 0.018 0.000 1.084 77 A CA -0.220 51.824 52.037 0.012 0.000 0.781 77 A CB 0.242 19.251 19.000 0.015 0.000 1.019 77 A HN 0.779 nan 8.150 nan 0.000 0.490 78 E N 1.349 121.560 120.200 0.018 0.000 2.316 78 E HA 0.367 4.717 4.350 -0.000 0.000 0.275 78 E C -0.342 176.256 176.600 -0.004 0.000 1.029 78 E CA -0.331 56.077 56.400 0.014 0.000 0.871 78 E CB 0.293 30.002 29.700 0.015 0.000 1.022 78 E HN 0.558 nan 8.360 nan 0.000 0.418 79 I N 1.295 121.843 120.570 -0.036 0.000 2.498 79 I HA 0.460 4.630 4.170 -0.000 0.000 0.301 79 I C -0.381 175.685 176.117 -0.086 0.000 0.984 79 I CA -0.675 60.580 61.300 -0.074 0.000 1.204 79 I CB 2.006 39.863 38.000 -0.238 0.000 1.362 79 I HN 0.358 nan 8.210 nan 0.000 0.471 80 T N 2.243 116.770 114.554 -0.045 0.000 3.141 80 T HA 0.553 4.903 4.350 -0.000 0.000 0.377 80 T C -2.711 171.978 174.700 -0.017 0.000 1.258 80 T CA -1.332 60.744 62.100 -0.041 0.000 1.263 80 T CB 0.603 69.463 68.868 -0.015 0.000 1.066 80 T HN 0.567 nan 8.240 nan 0.000 0.546 81 P HA 0.370 nan 4.420 nan 0.000 0.304 81 P C -0.468 176.851 177.300 0.032 0.000 1.360 81 P CA -0.407 62.706 63.100 0.022 0.000 0.869 81 P CB 1.252 33.021 31.700 0.116 0.000 0.988 82 D N 2.609 123.051 120.400 0.070 0.000 2.400 82 D HA -0.052 4.588 4.640 -0.000 0.000 0.238 82 D C 0.888 177.243 176.300 0.092 0.000 1.157 82 D CA -0.179 53.858 54.000 0.063 0.000 0.889 82 D CB 1.614 42.455 40.800 0.068 0.000 1.199 82 D HN 0.296 nan 8.370 nan 0.000 0.436 83 K N 0.833 121.255 120.400 0.037 0.000 2.152 83 K HA -0.191 4.128 4.320 -0.000 0.000 0.206 83 K C 1.993 178.633 176.600 0.067 0.000 1.048 83 K CA 1.233 57.531 56.287 0.020 0.000 0.933 83 K CB -0.307 32.189 32.500 -0.006 0.000 0.721 83 K HN 0.581 nan 8.250 nan 0.000 0.447 84 A N 0.836 123.708 122.820 0.087 0.000 1.903 84 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 84 A C 1.974 179.637 177.584 0.132 0.000 1.191 84 A CA 1.687 53.780 52.037 0.093 0.000 0.638 84 A CB -0.862 18.195 19.000 0.096 0.000 0.823 84 A HN 0.481 nan 8.150 nan 0.000 0.451 85 F N 0.580 120.580 119.950 0.082 0.000 2.186 85 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 85 F C 2.557 178.501 175.800 0.240 0.000 1.090 85 F CA 1.968 60.056 58.000 0.147 0.000 1.307 85 F CB -0.232 38.875 39.000 0.178 0.000 1.019 85 F HN 0.315 nan 8.300 nan 0.000 0.489 86 Q N -0.338 119.637 119.800 0.291 0.000 2.226 86 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 86 Q C 1.008 177.186 176.000 0.296 0.000 0.975 86 Q CA 1.556 57.524 55.803 0.274 0.000 0.866 86 Q CB -0.299 28.355 28.738 -0.141 0.000 0.915 86 Q HN 0.430 nan 8.270 nan 0.000 0.440 87 D N 0.006 120.466 120.400 0.100 0.000 2.340 87 D HA -0.002 4.638 4.640 -0.000 0.000 0.220 87 D C 1.085 177.345 176.300 -0.066 0.000 1.039 87 D CA 0.487 54.511 54.000 0.039 0.000 0.866 87 D CB 0.166 40.976 40.800 0.016 0.000 0.913 87 D HN 0.162 nan 8.370 nan 0.000 0.523 88 K N -0.307 120.001 120.400 -0.153 0.000 2.228 88 K HA 0.037 4.356 4.320 -0.000 0.000 0.202 88 K C 0.275 176.699 176.600 -0.293 0.000 1.051 88 K CA 0.367 56.493 56.287 -0.267 0.000 0.960 88 K CB 0.417 32.651 32.500 -0.444 0.000 0.743 88 K HN 0.040 nan 8.250 nan 0.000 0.458 89 L N -0.082 120.995 121.223 -0.242 0.000 2.358 89 L HA 0.245 4.585 4.340 -0.000 0.000 0.268 89 L C -0.230 176.486 176.870 -0.257 0.000 1.032 89 L CA -0.752 53.906 54.840 -0.302 0.000 0.805 89 L CB 0.225 41.991 42.059 -0.489 0.000 1.253 89 L HN -0.060 nan 8.230 nan 0.000 0.452 90 Y N 2.683 122.846 120.300 -0.230 0.000 2.496 90 Y HA 0.064 4.614 4.550 -0.000 0.000 0.334 90 Y C -1.200 174.605 175.900 -0.158 0.000 1.080 90 Y CA -1.014 57.005 58.100 -0.135 0.000 1.355 90 Y CB -0.057 38.325 38.460 -0.129 0.000 1.193 90 Y HN 0.538 nan 8.280 nan 0.000 0.523 91 P HA -0.351 nan 4.420 nan 0.000 0.221 91 P C 1.553 178.997 177.300 0.239 0.000 1.160 91 P CA 2.150 65.436 63.100 0.310 0.000 0.933 91 P CB -0.261 31.608 31.700 0.281 0.000 0.793 92 F N 0.177 120.221 119.950 0.157 0.000 2.333 92 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 92 F C 1.916 177.739 175.800 0.039 0.000 1.083 92 F CA 1.698 59.749 58.000 0.085 0.000 1.395 92 F CB -2.164 36.855 39.000 0.032 0.000 1.056 92 F HN -0.028 nan 8.300 nan 0.000 0.529 93 T N -3.110 110.874 114.554 -0.950 0.000 2.857 93 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 93 T C 1.592 176.089 174.700 -0.338 0.000 1.048 93 T CA 1.132 62.757 62.100 -0.791 0.000 1.139 93 T CB -1.246 67.113 68.868 -0.850 0.000 0.874 93 T HN 0.589 nan 8.240 nan 0.000 0.455 94 W N 2.209 123.438 121.300 -0.118 0.000 2.342 94 W HA -0.020 4.640 4.660 -0.000 0.000 0.297 94 W C 2.058 178.599 176.519 0.036 0.000 1.213 94 W CA 0.474 57.810 57.345 -0.014 0.000 1.251 94 W CB -0.281 29.190 29.460 0.019 0.000 1.136 94 W HN 0.223 nan 8.180 nan 0.000 0.526 95 D N 0.021 120.583 120.400 0.269 0.000 2.311 95 D HA -0.146 4.494 4.640 -0.000 0.000 0.212 95 D C 1.996 178.411 176.300 0.192 0.000 0.972 95 D CA 1.494 55.628 54.000 0.224 0.000 0.887 95 D CB -0.516 40.343 40.800 0.098 0.000 0.915 95 D HN 0.201 nan 8.370 nan 0.000 0.497 96 A N 0.262 123.152 122.820 0.116 0.000 2.169 96 A HA 0.054 4.374 4.320 -0.000 0.000 0.212 96 A C 1.491 179.236 177.584 0.268 0.000 1.153 96 A CA 0.408 52.512 52.037 0.111 0.000 0.756 96 A CB 0.170 19.000 19.000 -0.284 0.000 0.813 96 A HN 0.169 nan 8.150 nan 0.000 0.471 97 V N -2.398 117.671 119.914 0.259 0.000 2.727 97 V HA 0.477 4.597 4.120 -0.000 0.000 0.336 97 V C -0.297 175.982 176.094 0.308 0.000 1.228 97 V CA -0.841 61.636 62.300 0.294 0.000 1.270 97 V CB -0.808 31.174 31.823 0.265 0.000 1.486 97 V HN 0.358 nan 8.190 nan 0.000 0.638 98 R N 0.452 121.148 120.500 0.328 0.000 2.778 98 R HA 0.722 5.062 4.340 -0.000 0.000 0.277 98 R C -1.836 174.691 176.300 0.378 0.000 0.977 98 R CA -0.826 55.451 56.100 0.295 0.000 0.950 98 R CB 2.631 33.080 30.300 0.248 0.000 1.165 98 R HN 0.397 nan 8.270 nan 0.000 0.474 99 Y N 1.723 122.107 120.300 0.140 0.000 2.307 99 Y HA 0.149 4.699 4.550 -0.000 0.000 0.323 99 Y C -0.659 175.280 175.900 0.065 0.000 1.100 99 Y CA -0.974 57.198 58.100 0.120 0.000 1.140 99 Y CB 1.033 39.566 38.460 0.122 0.000 1.159 99 Y HN 0.750 nan 8.280 nan 0.000 0.436 100 N N 4.040 122.590 118.700 -0.250 0.000 2.725 100 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 100 N C 1.024 176.483 175.510 -0.085 0.000 1.103 100 N CA 1.823 54.747 53.050 -0.209 0.000 0.707 100 N CB -1.114 37.232 38.487 -0.235 0.000 1.043 100 N HN 1.452 nan 8.380 nan 0.000 0.553 101 G N -1.503 107.267 108.800 -0.049 0.000 2.225 101 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.254 101 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.254 101 G C 0.111 175.016 174.900 0.008 0.000 0.988 101 G CA 0.889 45.971 45.100 -0.030 0.000 0.625 101 G HN 0.465 nan 8.290 nan 0.000 0.527 102 K N 0.765 121.191 120.400 0.044 0.000 2.258 102 K HA 0.639 4.959 4.320 -0.000 0.000 0.284 102 K C 0.715 177.369 176.600 0.090 0.000 1.051 102 K CA -0.399 55.922 56.287 0.057 0.000 0.923 102 K CB 1.086 33.633 32.500 0.077 0.000 1.046 102 K HN 0.249 nan 8.250 nan 0.000 0.474 103 L N 5.193 126.442 121.223 0.043 0.000 2.367 103 L HA 0.128 4.468 4.340 -0.000 0.000 0.275 103 L C 0.790 177.697 176.870 0.060 0.000 1.129 103 L CA -0.029 54.846 54.840 0.058 0.000 0.839 103 L CB 0.294 42.327 42.059 -0.043 0.000 1.133 103 L HN 0.728 nan 8.230 nan 0.000 0.453 104 I N 0.008 120.651 120.570 0.122 0.000 4.327 104 I HA 0.592 4.762 4.170 -0.000 0.000 0.331 104 I C 0.342 176.542 176.117 0.140 0.000 1.348 104 I CA -0.029 61.342 61.300 0.118 0.000 1.152 104 I CB 0.562 38.654 38.000 0.154 0.000 1.151 104 I HN 0.415 nan 8.210 nan 0.000 0.410 105 A N -0.329 122.591 122.820 0.166 0.000 2.601 105 A HA 0.724 5.044 4.320 -0.000 0.000 0.291 105 A C -2.002 175.655 177.584 0.121 0.000 1.075 105 A CA -0.468 51.691 52.037 0.202 0.000 0.671 105 A CB 0.451 19.749 19.000 0.496 0.000 1.277 105 A HN 0.095 nan 8.150 nan 0.000 0.417 106 Y N 0.901 121.323 120.300 0.203 0.000 2.350 106 Y HA 0.436 4.986 4.550 -0.000 0.000 0.340 106 Y C -2.165 173.727 175.900 -0.013 0.000 1.006 106 Y CA -1.732 56.463 58.100 0.157 0.000 1.166 106 Y CB 0.926 39.469 38.460 0.139 0.000 1.168 106 Y HN 0.369 nan 8.280 nan 0.000 0.502 107 P HA 0.072 nan 4.420 nan 0.000 0.271 107 P C -0.079 177.181 177.300 -0.066 0.000 1.216 107 P CA 0.235 63.240 63.100 -0.158 0.000 0.771 107 P CB 1.079 32.524 31.700 -0.425 0.000 0.864 108 I N 0.942 121.504 120.570 -0.013 0.000 3.534 108 I HA 0.305 4.475 4.170 -0.000 0.000 0.251 108 I C 0.957 177.097 176.117 0.039 0.000 1.136 108 I CA 0.371 61.710 61.300 0.065 0.000 1.475 108 I CB -1.154 36.960 38.000 0.190 0.000 1.526 108 I HN 0.242 nan 8.210 nan 0.000 0.454 109 A N 1.047 123.881 122.820 0.023 0.000 2.386 109 A HA 0.781 5.101 4.320 -0.000 0.000 0.308 109 A C -0.986 176.587 177.584 -0.018 0.000 1.128 109 A CA -0.376 51.673 52.037 0.019 0.000 0.789 109 A CB 2.081 21.101 19.000 0.033 0.000 1.325 109 A HN -0.059 nan 8.150 nan 0.000 0.437 110 V N 0.790 120.704 119.914 0.001 0.000 2.638 110 V HA 0.574 4.694 4.120 -0.000 0.000 0.306 110 V C -0.445 175.671 176.094 0.037 0.000 1.052 110 V CA -0.446 61.863 62.300 0.015 0.000 0.885 110 V CB 1.647 33.496 31.823 0.042 0.000 0.999 110 V HN 1.015 nan 8.190 nan 0.000 0.424 111 E N 2.993 123.232 120.200 0.064 0.000 2.293 111 E HA 0.870 5.220 4.350 -0.000 0.000 0.270 111 E C -1.023 175.661 176.600 0.139 0.000 0.879 111 E CA -0.542 55.910 56.400 0.087 0.000 0.756 111 E CB 2.349 32.124 29.700 0.125 0.000 1.208 111 E HN 1.039 nan 8.360 nan 0.000 0.428 112 A N 3.563 126.451 122.820 0.114 0.000 2.590 112 A HA 0.361 4.681 4.320 -0.000 0.000 0.294 112 A C -1.460 176.149 177.584 0.042 0.000 1.046 112 A CA -0.779 51.325 52.037 0.113 0.000 0.684 112 A CB 0.607 19.640 19.000 0.053 0.000 1.279 112 A HN 0.602 nan 8.150 nan 0.000 0.415 113 L N 1.329 122.575 121.223 0.038 0.000 2.473 113 L HA 0.503 4.843 4.340 -0.000 0.000 0.268 113 L C 0.561 177.421 176.870 -0.016 0.000 1.215 113 L CA 0.083 54.917 54.840 -0.010 0.000 0.823 113 L CB 1.077 43.130 42.059 -0.011 0.000 1.099 113 L HN 0.795 nan 8.230 nan 0.000 0.483 114 S N 1.055 116.749 115.700 -0.010 0.000 2.651 114 S HA 0.518 4.988 4.470 -0.000 0.000 0.279 114 S C -1.124 173.466 174.600 -0.018 0.000 1.148 114 S CA -0.701 57.502 58.200 0.005 0.000 0.837 114 S CB 1.962 65.202 63.200 0.067 0.000 1.138 114 S HN 0.351 nan 8.310 nan 0.000 0.478 115 L N 2.224 123.429 121.223 -0.031 0.000 2.331 115 L HA 0.569 4.909 4.340 -0.000 0.000 0.278 115 L C -1.200 175.686 176.870 0.027 0.000 1.106 115 L CA 0.139 54.945 54.840 -0.056 0.000 0.824 115 L CB -0.192 41.802 42.059 -0.109 0.000 1.142 115 L HN 0.555 nan 8.230 nan 0.000 0.443 116 I N 6.488 127.034 120.570 -0.041 0.000 2.433 116 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 116 I C -1.141 174.963 176.117 -0.021 0.000 1.001 116 I CA -0.851 60.398 61.300 -0.084 0.000 1.119 116 I CB 1.430 39.197 38.000 -0.387 0.000 1.289 116 I HN 0.657 nan 8.210 nan 0.000 0.438 117 Y N 3.999 124.342 120.300 0.072 0.000 2.562 117 Y HA 0.492 5.042 4.550 -0.000 0.000 0.345 117 Y C -0.888 175.261 175.900 0.415 0.000 1.045 117 Y CA -1.465 56.789 58.100 0.258 0.000 1.028 117 Y CB 0.938 39.458 38.460 0.100 0.000 1.297 117 Y HN 0.458 nan 8.280 nan 0.000 0.463 118 N N 2.935 121.886 118.700 0.417 0.000 2.406 118 N HA 0.138 4.878 4.740 -0.000 0.000 0.251 118 N C 0.239 175.818 175.510 0.115 0.000 1.069 118 N CA 0.020 53.142 53.050 0.119 0.000 0.947 118 N CB 1.027 39.498 38.487 -0.026 0.000 1.111 118 N HN 0.915 nan 8.380 nan 0.000 0.497 119 K N 2.019 122.406 120.400 -0.022 0.000 2.097 119 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 119 K C 0.552 177.185 176.600 0.055 0.000 1.049 119 K CA 1.284 57.596 56.287 0.041 0.000 0.933 119 K CB 0.281 32.739 32.500 -0.070 0.000 0.717 119 K HN 0.551 nan 8.250 nan 0.000 0.442 120 D N 0.985 121.389 120.400 0.007 0.000 2.097 120 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 120 D C 2.004 178.313 176.300 0.015 0.000 0.984 120 D CA 1.006 55.005 54.000 -0.001 0.000 0.826 120 D CB -0.172 40.612 40.800 -0.027 0.000 0.973 120 D HN 0.141 nan 8.370 nan 0.000 0.460 121 L N -0.465 120.771 121.223 0.022 0.000 2.156 121 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 121 L C 0.710 177.614 176.870 0.057 0.000 1.095 121 L CA 0.453 55.312 54.840 0.031 0.000 0.770 121 L CB 0.144 42.220 42.059 0.028 0.000 0.914 121 L HN 0.009 nan 8.230 nan 0.000 0.439 122 L N 0.167 121.452 121.223 0.102 0.000 2.534 122 L HA 0.340 4.680 4.340 -0.000 0.000 0.259 122 L C -2.201 174.764 176.870 0.158 0.000 1.108 122 L CA -1.109 53.794 54.840 0.105 0.000 0.905 122 L CB 1.181 43.306 42.059 0.110 0.000 1.138 122 L HN -0.282 nan 8.230 nan 0.000 0.475 123 P HA 0.036 nan 4.420 nan 0.000 0.229 123 P C -0.473 176.864 177.300 0.062 0.000 1.160 123 P CA 0.738 63.910 63.100 0.121 0.000 0.777 123 P CB 0.235 31.969 31.700 0.056 0.000 0.814 124 N N 1.100 119.781 118.700 -0.032 0.000 2.851 124 N HA 0.221 4.961 4.740 -0.000 0.000 0.248 124 N C -2.586 172.793 175.510 -0.218 0.000 1.221 124 N CA -1.264 51.715 53.050 -0.118 0.000 0.847 124 N CB 1.002 39.444 38.487 -0.075 0.000 1.150 124 N HN 0.182 nan 8.380 nan 0.000 0.507 125 P HA 0.133 nan 4.420 nan 0.000 0.267 125 P C -2.388 174.729 177.300 -0.305 0.000 1.200 125 P CA -0.605 62.208 63.100 -0.480 0.000 0.772 125 P CB 0.022 31.164 31.700 -0.930 0.000 0.855 126 P HA 0.171 nan 4.420 nan 0.000 0.274 126 P C 0.276 177.448 177.300 -0.213 0.000 1.237 126 P CA -0.188 62.799 63.100 -0.188 0.000 0.793 126 P CB 1.042 32.646 31.700 -0.161 0.000 0.977 127 K N -0.212 120.090 120.400 -0.162 0.000 2.361 127 K HA 0.124 4.444 4.320 -0.000 0.000 0.194 127 K C 0.684 177.199 176.600 -0.141 0.000 1.032 127 K CA 0.645 56.841 56.287 -0.151 0.000 1.048 127 K CB 0.063 32.499 32.500 -0.106 0.000 0.842 127 K HN 0.650 nan 8.250 nan 0.000 0.526 128 T N -3.779 110.697 114.554 -0.130 0.000 2.921 128 T HA 0.267 4.617 4.350 -0.000 0.000 0.297 128 T C 0.459 175.133 174.700 -0.043 0.000 1.013 128 T CA -0.882 61.182 62.100 -0.060 0.000 0.990 128 T CB 0.921 69.782 68.868 -0.012 0.000 1.023 128 T HN 0.098 nan 8.240 nan 0.000 0.447 129 W N 1.513 122.787 121.300 -0.043 0.000 2.305 129 W HA -0.094 4.566 4.660 -0.000 0.000 0.308 129 W C 2.118 178.680 176.519 0.072 0.000 1.226 129 W CA 1.614 58.932 57.345 -0.044 0.000 1.253 129 W CB -0.288 29.006 29.460 -0.277 0.000 1.146 129 W HN 0.811 nan 8.180 nan 0.000 0.507 130 E N -0.053 120.287 120.200 0.233 0.000 2.171 130 E HA -0.261 4.089 4.350 -0.000 0.000 0.197 130 E C 1.806 178.564 176.600 0.265 0.000 0.997 130 E CA 2.024 58.596 56.400 0.288 0.000 0.810 130 E CB -0.456 29.324 29.700 0.133 0.000 0.738 130 E HN 0.553 nan 8.360 nan 0.000 0.467 131 E N -0.089 120.198 120.200 0.146 0.000 2.481 131 E HA -0.015 4.334 4.350 -0.000 0.000 0.195 131 E C 1.742 178.378 176.600 0.059 0.000 1.047 131 E CA 0.181 56.627 56.400 0.077 0.000 0.867 131 E CB -0.086 29.624 29.700 0.016 0.000 0.858 131 E HN 0.256 nan 8.360 nan 0.000 0.513 132 I N 1.848 122.484 120.570 0.111 0.000 2.226 132 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 132 I C -0.623 175.460 176.117 -0.057 0.000 1.100 132 I CA 0.839 62.173 61.300 0.057 0.000 1.374 132 I CB -0.845 37.246 38.000 0.152 0.000 1.057 132 I HN 0.088 nan 8.210 nan 0.000 0.413 133 P HA -0.266 nan 4.420 nan 0.000 0.214 133 P C 1.538 178.657 177.300 -0.301 0.000 1.169 133 P CA 2.255 65.071 63.100 -0.473 0.000 0.908 133 P CB -0.132 31.449 31.700 -0.199 0.000 0.791 134 A N -0.696 122.071 122.820 -0.089 0.000 1.892 134 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 134 A C 2.202 179.766 177.584 -0.033 0.000 1.188 134 A CA 1.958 53.977 52.037 -0.029 0.000 0.631 134 A CB -1.788 17.214 19.000 0.004 0.000 0.822 134 A HN 0.182 nan 8.150 nan 0.000 0.447 135 L N 0.168 121.367 121.223 -0.040 0.000 2.079 135 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 135 L C 1.849 178.710 176.870 -0.016 0.000 1.081 135 L CA 2.763 57.589 54.840 -0.023 0.000 0.752 135 L CB -0.795 41.249 42.059 -0.025 0.000 0.896 135 L HN 0.532 nan 8.230 nan 0.000 0.433 136 D N -1.043 119.327 120.400 -0.050 0.000 2.123 136 D HA -0.173 4.467 4.640 -0.000 0.000 0.200 136 D C 2.097 178.430 176.300 0.055 0.000 0.976 136 D CA 1.126 55.127 54.000 0.001 0.000 0.831 136 D CB 0.077 40.860 40.800 -0.027 0.000 0.974 136 D HN 0.297 nan 8.370 nan 0.000 0.469 137 K N 0.200 120.630 120.400 0.049 0.000 2.152 137 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 137 K C 2.089 178.721 176.600 0.052 0.000 1.048 137 K CA 1.023 57.362 56.287 0.087 0.000 0.933 137 K CB -0.025 32.529 32.500 0.089 0.000 0.721 137 K HN 0.303 nan 8.250 nan 0.000 0.447 138 E N 0.743 120.963 120.200 0.032 0.000 2.015 138 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 138 E C 2.001 178.618 176.600 0.027 0.000 0.991 138 E CA 0.931 57.346 56.400 0.024 0.000 0.802 138 E CB -0.000 29.708 29.700 0.015 0.000 0.759 138 E HN 0.186 nan 8.360 nan 0.000 0.447 139 L N 0.955 122.196 121.223 0.031 0.000 2.201 139 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 139 L C 2.368 179.260 176.870 0.037 0.000 1.105 139 L CA 0.740 55.599 54.840 0.033 0.000 0.775 139 L CB -0.183 41.899 42.059 0.038 0.000 0.913 139 L HN -0.023 nan 8.230 nan 0.000 0.440 140 K N 0.266 120.695 120.400 0.048 0.000 2.147 140 K HA -0.073 4.246 4.320 -0.000 0.000 0.205 140 K C 2.054 178.675 176.600 0.034 0.000 1.049 140 K CA 1.328 57.644 56.287 0.048 0.000 0.936 140 K CB -0.252 32.288 32.500 0.066 0.000 0.722 140 K HN 0.288 nan 8.250 nan 0.000 0.446 141 A N 1.897 124.735 122.820 0.031 0.000 2.216 141 A HA -0.132 4.188 4.320 -0.000 0.000 0.214 141 A C 1.061 178.655 177.584 0.017 0.000 1.160 141 A CA 0.994 53.044 52.037 0.023 0.000 0.725 141 A CB -0.238 18.775 19.000 0.021 0.000 0.784 141 A HN 0.390 nan 8.150 nan 0.000 0.472 142 K N -2.059 118.352 120.400 0.018 0.000 3.084 142 K HA 0.464 4.784 4.320 -0.000 0.000 0.210 142 K C 0.555 177.163 176.600 0.013 0.000 1.137 142 K CA -0.031 56.264 56.287 0.013 0.000 1.010 142 K CB -0.275 32.231 32.500 0.010 0.000 0.806 142 K HN 0.553 nan 8.250 nan 0.000 0.460 143 G N 1.649 110.459 108.800 0.016 0.000 2.249 143 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.273 143 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.273 143 G C -0.424 174.486 174.900 0.018 0.000 1.036 143 G CA 0.327 45.436 45.100 0.015 0.000 0.824 143 G HN 0.319 nan 8.290 nan 0.000 0.504 144 K N -0.288 120.127 120.400 0.026 0.000 2.400 144 K HA 0.759 5.079 4.320 -0.000 0.000 0.246 144 K C 0.191 176.821 176.600 0.050 0.000 0.995 144 K CA -0.157 56.149 56.287 0.032 0.000 0.840 144 K CB 1.897 34.414 32.500 0.028 0.000 1.293 144 K HN 0.525 nan 8.250 nan 0.000 0.445 145 S N -1.069 114.669 115.700 0.063 0.000 2.578 145 S HA 0.582 5.052 4.470 -0.000 0.000 0.301 145 S C 0.841 175.497 174.600 0.093 0.000 1.091 145 S CA -0.416 57.834 58.200 0.084 0.000 1.032 145 S CB 1.836 65.092 63.200 0.092 0.000 1.064 145 S HN 0.598 nan 8.310 nan 0.000 0.508 146 A N 0.969 123.844 122.820 0.093 0.000 1.855 146 A HA 0.338 4.658 4.320 -0.000 0.000 0.215 146 A C 0.565 178.222 177.584 0.122 0.000 1.191 146 A CA 1.106 53.194 52.037 0.085 0.000 0.613 146 A CB -0.601 18.429 19.000 0.051 0.000 0.829 146 A HN 0.926 nan 8.150 nan 0.000 0.442 147 L N -1.573 119.742 121.223 0.154 0.000 2.455 147 L HA 0.725 5.065 4.340 -0.000 0.000 0.264 147 L C -1.214 175.798 176.870 0.236 0.000 0.968 147 L CA -0.149 54.819 54.840 0.213 0.000 0.827 147 L CB 1.883 44.096 42.059 0.256 0.000 1.317 147 L HN 0.325 nan 8.230 nan 0.000 0.407 148 M N 6.126 125.881 119.600 0.257 0.000 2.183 148 M HA 0.535 5.015 4.480 -0.000 0.000 0.277 148 M C -1.608 174.851 176.300 0.265 0.000 0.995 148 M CA -0.354 55.055 55.300 0.183 0.000 0.969 148 M CB 1.785 34.455 32.600 0.117 0.000 1.659 148 M HN 0.585 nan 8.290 nan 0.000 0.462 149 F N 0.609 120.610 119.950 0.085 0.000 2.685 149 F HA 0.631 5.158 4.527 -0.000 0.000 0.315 149 F C -0.627 175.189 175.800 0.026 0.000 1.126 149 F CA -1.303 56.736 58.000 0.065 0.000 0.950 149 F CB 0.885 39.984 39.000 0.164 0.000 1.360 149 F HN 0.422 nan 8.300 nan 0.000 0.469 150 N N 1.876 120.578 118.700 0.003 0.000 2.416 150 N HA 0.136 4.876 4.740 -0.000 0.000 0.271 150 N C 0.205 175.648 175.510 -0.112 0.000 1.245 150 N CA 0.131 53.062 53.050 -0.199 0.000 0.940 150 N CB 0.392 38.525 38.487 -0.590 0.000 1.175 150 N HN 0.815 nan 8.380 nan 0.000 0.483 151 L N 2.049 123.161 121.223 -0.185 0.000 2.416 151 L HA 0.041 4.381 4.340 -0.000 0.000 0.216 151 L C 1.786 178.663 176.870 0.012 0.000 1.098 151 L CA 0.149 54.922 54.840 -0.111 0.000 0.840 151 L CB -0.125 41.815 42.059 -0.199 0.000 0.981 151 L HN 0.431 nan 8.230 nan 0.000 0.462 152 Q N 0.415 120.212 119.800 -0.005 0.000 2.226 152 Q HA -0.087 4.253 4.340 -0.000 0.000 0.204 152 Q C 0.596 176.640 176.000 0.074 0.000 0.975 152 Q CA 1.028 56.842 55.803 0.018 0.000 0.866 152 Q CB -0.167 28.566 28.738 -0.008 0.000 0.915 152 Q HN 0.365 nan 8.270 nan 0.000 0.440 153 E N -0.546 119.744 120.200 0.150 0.000 2.207 153 E HA 0.204 4.554 4.350 -0.000 0.000 0.270 153 E C -2.049 174.784 176.600 0.388 0.000 0.927 153 E CA -2.379 54.167 56.400 0.243 0.000 0.799 153 E CB 1.841 31.722 29.700 0.301 0.000 1.172 153 E HN -0.219 nan 8.360 nan 0.000 0.404 154 P HA -0.026 nan 4.420 nan 0.000 0.222 154 P C 0.798 178.480 177.300 0.636 0.000 1.157 154 P CA 0.494 63.894 63.100 0.500 0.000 0.816 154 P CB -0.041 31.968 31.700 0.514 0.000 0.813 155 Y N -0.232 120.280 120.300 0.354 0.000 2.228 155 Y HA -0.241 4.309 4.550 -0.000 0.000 0.285 155 Y C 1.552 177.594 175.900 0.237 0.000 1.178 155 Y CA 1.709 59.948 58.100 0.232 0.000 1.202 155 Y CB -0.738 37.584 38.460 -0.230 0.000 0.974 155 Y HN -0.166 nan 8.280 nan 0.000 0.527 156 F N -1.507 118.740 119.950 0.495 0.000 2.446 156 F HA -0.010 4.517 4.527 -0.000 0.000 0.292 156 F C 2.439 178.519 175.800 0.467 0.000 1.096 156 F CA 1.237 59.520 58.000 0.470 0.000 1.438 156 F CB -0.646 38.703 39.000 0.582 0.000 1.107 156 F HN 0.006 nan 8.300 nan 0.000 0.546 157 T N -3.227 111.716 114.554 0.648 0.000 3.057 157 T HA -0.136 4.214 4.350 -0.000 0.000 0.254 157 T C 1.871 176.781 174.700 0.349 0.000 1.094 157 T CA 0.005 62.408 62.100 0.505 0.000 1.088 157 T CB -0.676 68.422 68.868 0.383 0.000 0.934 157 T HN 0.472 nan 8.240 nan 0.000 0.497 158 W N 2.824 124.250 121.300 0.211 0.000 2.335 158 W HA -0.086 4.574 4.660 -0.000 0.000 0.311 158 W C -1.618 174.873 176.519 -0.046 0.000 1.213 158 W CA 1.156 58.569 57.345 0.115 0.000 1.274 158 W CB -1.117 28.488 29.460 0.241 0.000 1.148 158 W HN 0.256 nan 8.180 nan 0.000 0.498 159 P HA -0.256 nan 4.420 nan 0.000 0.218 159 P C 1.746 178.897 177.300 -0.248 0.000 1.154 159 P CA 2.106 65.130 63.100 -0.127 0.000 0.872 159 P CB -0.541 31.155 31.700 -0.006 0.000 0.790 160 L N -1.613 119.424 121.223 -0.310 0.000 2.095 160 L HA 0.014 4.354 4.340 -0.000 0.000 0.204 160 L C 2.205 178.686 176.870 -0.649 0.000 1.080 160 L CA 1.476 55.937 54.840 -0.632 0.000 0.759 160 L CB -1.172 40.275 42.059 -1.021 0.000 0.914 160 L HN -0.152 nan 8.230 nan 0.000 0.439 161 I N 0.301 120.549 120.570 -0.536 0.000 2.179 161 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 161 I C 2.478 178.188 176.117 -0.679 0.000 1.088 161 I CA 1.364 62.337 61.300 -0.546 0.000 1.357 161 I CB -0.539 37.197 38.000 -0.441 0.000 1.051 161 I HN 0.371 nan 8.210 nan 0.000 0.409 162 A N 0.433 122.638 122.820 -1.026 0.000 2.168 162 A HA 0.050 4.370 4.320 -0.000 0.000 0.215 162 A C 2.453 179.781 177.584 -0.427 0.000 1.152 162 A CA 1.150 52.630 52.037 -0.929 0.000 0.716 162 A CB -0.596 17.613 19.000 -1.318 0.000 0.794 162 A HN 0.421 nan 8.150 nan 0.000 0.465 163 A N 0.567 123.180 122.820 -0.345 0.000 1.869 163 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 163 A C 1.901 179.465 177.584 -0.033 0.000 1.203 163 A CA 2.381 54.337 52.037 -0.134 0.000 0.638 163 A CB -0.657 18.311 19.000 -0.055 0.000 0.831 163 A HN 0.484 nan 8.150 nan 0.000 0.450 164 D N -2.844 117.574 120.400 0.031 0.000 2.305 164 D HA 0.222 4.862 4.640 -0.000 0.000 0.206 164 D C 1.232 177.534 176.300 0.003 0.000 0.974 164 D CA 1.523 55.548 54.000 0.043 0.000 0.871 164 D CB 0.180 41.046 40.800 0.109 0.000 0.947 164 D HN 0.436 nan 8.370 nan 0.000 0.516 165 G N -1.357 107.430 108.800 -0.022 0.000 4.469 165 G HA2 0.163 4.123 3.960 -0.000 0.000 0.183 165 G HA3 0.163 4.123 3.960 -0.000 0.000 0.183 165 G C 0.707 175.638 174.900 0.051 0.000 0.797 165 G CA 0.063 45.177 45.100 0.024 0.000 0.770 165 G HN 0.400 nan 8.290 nan 0.000 0.484 166 G N 0.240 108.994 108.800 -0.077 0.000 2.594 166 G HA2 0.556 4.516 3.960 -0.000 0.000 0.243 166 G HA3 0.556 4.516 3.960 -0.000 0.000 0.243 166 G C -0.385 174.622 174.900 0.178 0.000 1.229 166 G CA 0.267 45.315 45.100 -0.086 0.000 0.843 166 G HN 1.059 nan 8.290 nan 0.000 0.578 167 Y N -2.614 117.843 120.300 0.261 0.000 2.581 167 Y HA 0.689 5.239 4.550 -0.000 0.000 0.337 167 Y C 0.676 176.777 175.900 0.335 0.000 1.108 167 Y CA -0.779 57.532 58.100 0.351 0.000 1.033 167 Y CB 0.767 39.344 38.460 0.196 0.000 1.318 167 Y HN 0.705 nan 8.280 nan 0.000 0.459 168 A N 1.640 124.552 122.820 0.152 0.000 1.819 168 A HA 0.231 4.551 4.320 -0.000 0.000 0.215 168 A C -0.315 176.950 177.584 -0.532 0.000 1.226 168 A CA 1.326 52.918 52.037 -0.743 0.000 0.608 168 A CB -0.527 17.621 19.000 -1.419 0.000 0.877 168 A HN 0.560 nan 8.150 nan 0.000 0.452 169 F N -1.135 118.891 119.950 0.127 0.000 2.529 169 F HA 0.550 5.077 4.527 -0.000 0.000 0.320 169 F C 0.066 176.172 175.800 0.510 0.000 1.118 169 F CA -1.282 56.904 58.000 0.309 0.000 0.915 169 F CB 1.578 40.646 39.000 0.113 0.000 1.161 169 F HN 0.018 nan 8.300 nan 0.000 0.445 170 K N 1.993 122.755 120.400 0.603 0.000 2.524 170 K HA 0.027 4.347 4.320 -0.000 0.000 0.279 170 K C -1.574 175.188 176.600 0.271 0.000 0.993 170 K CA 0.457 56.847 56.287 0.171 0.000 1.030 170 K CB 0.013 32.536 32.500 0.039 0.000 0.891 170 K HN 0.595 nan 8.250 nan 0.000 0.488 171 Y N 3.220 123.498 120.300 -0.038 0.000 2.331 171 Y HA 0.237 4.787 4.550 -0.000 0.000 0.334 171 Y C -0.123 175.678 175.900 -0.165 0.000 0.960 171 Y CA -0.356 57.606 58.100 -0.229 0.000 1.130 171 Y CB 1.334 39.590 38.460 -0.340 0.000 1.164 171 Y HN 0.833 nan 8.280 nan 0.000 0.458 172 E N 1.991 121.948 120.200 -0.406 0.000 2.756 172 E HA 0.179 4.529 4.350 -0.000 0.000 0.192 172 E C -0.129 176.275 176.600 -0.326 0.000 1.022 172 E CA 0.261 56.512 56.400 -0.248 0.000 1.224 172 E CB 0.218 29.825 29.700 -0.155 0.000 1.252 172 E HN 0.371 nan 8.360 nan 0.000 0.494 173 N N -0.036 118.410 118.700 -0.423 0.000 2.598 173 N HA 0.307 5.047 4.740 -0.000 0.000 0.309 173 N C -0.162 175.138 175.510 -0.351 0.000 1.645 173 N CA 0.416 53.289 53.050 -0.296 0.000 0.936 173 N CB 0.950 39.327 38.487 -0.184 0.000 1.323 173 N HN 0.419 nan 8.380 nan 0.000 0.497 174 G N 0.833 109.274 108.800 -0.599 0.000 2.160 174 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 174 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 174 G C -0.024 174.587 174.900 -0.481 0.000 1.022 174 G CA 0.471 45.313 45.100 -0.431 0.000 0.741 174 G HN 0.509 nan 8.290 nan 0.000 0.508 175 K N -0.878 119.047 120.400 -0.793 0.000 2.523 175 K HA 0.613 4.933 4.320 -0.000 0.000 0.257 175 K C -1.325 174.974 176.600 -0.502 0.000 0.932 175 K CA -0.981 55.025 56.287 -0.469 0.000 0.812 175 K CB 1.314 33.632 32.500 -0.303 0.000 1.326 175 K HN 0.024 nan 8.250 nan 0.000 0.433 176 Y N 1.588 121.820 120.300 -0.113 0.000 2.331 176 Y HA 0.153 4.703 4.550 -0.000 0.000 0.338 176 Y C -0.154 175.705 175.900 -0.068 0.000 0.976 176 Y CA -0.595 57.496 58.100 -0.015 0.000 1.137 176 Y CB 1.418 39.898 38.460 0.032 0.000 1.172 176 Y HN 0.537 nan 8.280 nan 0.000 0.478 177 D N 4.884 125.366 120.400 0.137 0.000 2.402 177 D HA 0.024 4.664 4.640 -0.000 0.000 0.235 177 D C 1.104 177.462 176.300 0.096 0.000 1.226 177 D CA -0.088 53.962 54.000 0.084 0.000 0.918 177 D CB 0.243 41.096 40.800 0.090 0.000 1.043 177 D HN 0.667 nan 8.370 nan 0.000 0.506 178 I N 0.200 120.737 120.570 -0.054 0.000 3.241 178 I HA -0.059 4.111 4.170 -0.000 0.000 0.280 178 I C 1.215 177.344 176.117 0.019 0.000 1.320 178 I CA 0.608 61.772 61.300 -0.227 0.000 1.413 178 I CB 0.041 37.848 38.000 -0.322 0.000 1.060 178 I HN 0.066 nan 8.210 nan 0.000 0.500 179 K N 0.461 120.920 120.400 0.097 0.000 2.354 179 K HA 0.086 4.406 4.320 -0.000 0.000 0.194 179 K C 0.028 176.748 176.600 0.201 0.000 1.038 179 K CA -0.037 56.331 56.287 0.134 0.000 1.052 179 K CB 0.291 32.842 32.500 0.086 0.000 0.861 179 K HN 0.258 nan 8.250 nan 0.000 0.535 180 D N 1.270 121.831 120.400 0.267 0.000 2.359 180 D HA 0.146 4.786 4.640 -0.000 0.000 0.230 180 D C -1.361 175.209 176.300 0.451 0.000 1.118 180 D CA -0.213 53.987 54.000 0.333 0.000 0.844 180 D CB 1.058 42.059 40.800 0.335 0.000 1.059 180 D HN -0.280 nan 8.370 nan 0.000 0.493 181 V N 3.279 123.356 119.914 0.271 0.000 2.483 181 V HA 0.530 4.650 4.120 -0.000 0.000 0.297 181 V C 0.883 176.837 176.094 -0.233 0.000 1.027 181 V CA -0.877 61.471 62.300 0.080 0.000 0.855 181 V CB 2.001 33.889 31.823 0.108 0.000 0.995 181 V HN 0.645 nan 8.190 nan 0.000 0.424 182 G N 3.133 111.400 108.800 -0.887 0.000 4.198 182 G HA2 0.384 4.344 3.960 -0.000 0.000 0.282 182 G HA3 0.384 4.344 3.960 -0.000 0.000 0.282 182 G C 0.401 175.055 174.900 -0.410 0.000 1.262 182 G CA 0.020 44.415 45.100 -1.175 0.000 1.473 182 G HN 0.555 nan 8.290 nan 0.000 0.624 183 V N 0.302 120.142 119.914 -0.124 0.000 3.621 183 V HA 0.072 4.192 4.120 -0.000 0.000 0.263 183 V C 1.107 177.209 176.094 0.014 0.000 1.272 183 V CA 1.023 63.363 62.300 0.066 0.000 1.080 183 V CB 0.652 32.546 31.823 0.118 0.000 0.816 183 V HN 0.631 nan 8.190 nan 0.000 0.451 184 D N 0.122 120.510 120.400 -0.020 0.000 2.696 184 D HA 0.082 4.722 4.640 -0.000 0.000 0.269 184 D C 0.182 176.478 176.300 -0.008 0.000 1.319 184 D CA -0.396 53.600 54.000 -0.007 0.000 0.826 184 D CB -0.690 40.112 40.800 0.004 0.000 1.086 184 D HN 0.559 nan 8.370 nan 0.000 0.481 185 N N -0.630 118.056 118.700 -0.023 0.000 2.513 185 N HA 0.335 5.075 4.740 -0.000 0.000 0.274 185 N C 1.420 176.934 175.510 0.007 0.000 1.189 185 N CA -0.104 52.949 53.050 0.004 0.000 0.975 185 N CB 1.440 39.941 38.487 0.024 0.000 1.157 185 N HN -0.091 nan 8.380 nan 0.000 0.465 186 A N 1.865 124.698 122.820 0.021 0.000 1.971 186 A HA -0.181 4.139 4.320 -0.000 0.000 0.222 186 A C 2.032 179.629 177.584 0.022 0.000 1.182 186 A CA 2.182 54.233 52.037 0.022 0.000 0.649 186 A CB -1.813 17.202 19.000 0.025 0.000 0.818 186 A HN 0.880 nan 8.150 nan 0.000 0.458 187 G N -0.833 107.978 108.800 0.017 0.000 2.433 187 G HA2 0.001 3.961 3.960 -0.000 0.000 0.216 187 G HA3 0.001 3.961 3.960 -0.000 0.000 0.216 187 G C 1.800 176.688 174.900 -0.020 0.000 1.186 187 G CA 1.519 46.628 45.100 0.015 0.000 0.779 187 G HN 0.913 nan 8.290 nan 0.000 0.543 188 A N 0.772 123.550 122.820 -0.070 0.000 1.940 188 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 188 A C 2.296 179.835 177.584 -0.076 0.000 1.176 188 A CA 2.073 54.032 52.037 -0.130 0.000 0.631 188 A CB -0.395 18.533 19.000 -0.120 0.000 0.814 188 A HN 0.397 nan 8.150 nan 0.000 0.446 189 K N -0.385 120.000 120.400 -0.024 0.000 2.063 189 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 189 K C 2.318 178.932 176.600 0.023 0.000 1.048 189 K CA 1.191 57.478 56.287 -0.000 0.000 0.928 189 K CB -0.330 32.179 32.500 0.015 0.000 0.713 189 K HN 0.475 nan 8.250 nan 0.000 0.442 190 A N 1.168 124.026 122.820 0.063 0.000 1.855 190 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 190 A C 2.443 180.089 177.584 0.104 0.000 1.191 190 A CA 1.875 54.015 52.037 0.172 0.000 0.613 190 A CB -1.357 17.804 19.000 0.268 0.000 0.829 190 A HN 0.413 nan 8.150 nan 0.000 0.442 191 G N -0.068 108.682 108.800 -0.083 0.000 2.529 191 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 191 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 191 G C 1.511 176.216 174.900 -0.325 0.000 1.177 191 G CA 1.481 46.282 45.100 -0.498 0.000 0.773 191 G HN 0.484 nan 8.290 nan 0.000 0.573 192 L N 0.844 121.968 121.223 -0.164 0.000 2.093 192 L HA 0.041 4.381 4.340 -0.000 0.000 0.208 192 L C 3.023 179.867 176.870 -0.043 0.000 1.085 192 L CA 2.478 57.261 54.840 -0.094 0.000 0.755 192 L CB -0.973 41.056 42.059 -0.050 0.000 0.904 192 L HN 0.235 nan 8.230 nan 0.000 0.435 193 T N -0.520 114.032 114.554 -0.003 0.000 2.635 193 T HA -0.274 4.076 4.350 -0.000 0.000 0.267 193 T C 1.677 176.401 174.700 0.040 0.000 1.040 193 T CA 2.095 64.214 62.100 0.031 0.000 1.156 193 T CB -0.688 68.224 68.868 0.075 0.000 0.863 193 T HN 0.356 nan 8.240 nan 0.000 0.430 194 F N 1.605 121.503 119.950 -0.086 0.000 2.095 194 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 194 F C 2.066 177.802 175.800 -0.105 0.000 1.104 194 F CA 1.013 58.964 58.000 -0.083 0.000 1.232 194 F CB -0.510 38.354 39.000 -0.226 0.000 0.987 194 F HN 0.038 nan 8.300 nan 0.000 0.475 195 L N 0.172 121.401 121.223 0.009 0.000 1.989 195 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 195 L C 2.277 179.112 176.870 -0.058 0.000 1.071 195 L CA 1.871 56.693 54.840 -0.031 0.000 0.749 195 L CB -1.356 40.670 42.059 -0.056 0.000 0.890 195 L HN 0.082 nan 8.230 nan 0.000 0.431 196 V N 0.299 120.182 119.914 -0.052 0.000 2.332 196 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 196 V C 2.412 178.462 176.094 -0.073 0.000 1.055 196 V CA 1.993 64.263 62.300 -0.050 0.000 1.038 196 V CB -0.898 30.905 31.823 -0.033 0.000 0.651 196 V HN 0.475 nan 8.190 nan 0.000 0.450 197 D N 0.057 120.394 120.400 -0.105 0.000 2.123 197 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 197 D C 2.193 178.410 176.300 -0.137 0.000 0.992 197 D CA 1.264 55.184 54.000 -0.133 0.000 0.833 197 D CB -0.250 40.442 40.800 -0.180 0.000 0.954 197 D HN 0.350 nan 8.370 nan 0.000 0.455 198 L N 0.522 121.640 121.223 -0.176 0.000 2.043 198 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 198 L C 2.553 179.417 176.870 -0.011 0.000 1.075 198 L CA 0.996 55.816 54.840 -0.032 0.000 0.752 198 L CB -0.417 41.655 42.059 0.021 0.000 0.891 198 L HN 0.060 nan 8.230 nan 0.000 0.432 199 I N -0.721 119.824 120.570 -0.042 0.000 2.252 199 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 199 I C 2.564 178.636 176.117 -0.074 0.000 1.102 199 I CA 1.146 62.417 61.300 -0.049 0.000 1.385 199 I CB -0.360 37.611 38.000 -0.048 0.000 1.064 199 I HN 0.173 nan 8.210 nan 0.000 0.414 200 K N 1.106 121.460 120.400 -0.076 0.000 2.032 200 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 200 K C 1.172 177.702 176.600 -0.117 0.000 1.048 200 K CA 1.819 58.058 56.287 -0.080 0.000 0.927 200 K CB -0.457 32.004 32.500 -0.065 0.000 0.712 200 K HN 0.401 nan 8.250 nan 0.000 0.441 201 N N 0.842 119.446 118.700 -0.161 0.000 2.362 201 N HA 0.025 4.765 4.740 -0.000 0.000 0.204 201 N C -0.721 174.456 175.510 -0.555 0.000 1.166 201 N CA 0.027 52.901 53.050 -0.294 0.000 0.831 201 N CB 0.264 38.613 38.487 -0.229 0.000 1.008 201 N HN 0.047 nan 8.380 nan 0.000 0.472 202 K N -0.231 119.979 120.400 -0.317 0.000 3.071 202 K HA -0.237 4.083 4.320 -0.000 0.000 0.265 202 K C -0.195 176.263 176.600 -0.237 0.000 1.060 202 K CA 0.355 56.502 56.287 -0.233 0.000 0.767 202 K CB -1.076 31.318 32.500 -0.177 0.000 1.241 202 K HN 0.508 nan 8.250 nan 0.000 0.486 203 H N -1.160 117.908 119.070 -0.002 0.000 2.547 203 H HA 0.217 4.773 4.556 -0.000 0.000 0.272 203 H C 0.807 176.155 175.328 0.033 0.000 0.971 203 H CA 0.793 56.855 56.048 0.023 0.000 1.245 203 H CB 0.315 30.097 29.762 0.033 0.000 1.440 203 H HN 0.254 nan 8.280 nan 0.000 0.540 204 M N 0.193 119.858 119.600 0.107 0.000 2.593 204 M HA 0.266 4.746 4.480 -0.000 0.000 0.290 204 M C -0.858 175.438 176.300 -0.007 0.000 1.244 204 M CA -0.859 54.469 55.300 0.047 0.000 0.857 204 M CB 2.281 34.896 32.600 0.025 0.000 1.738 204 M HN -0.205 nan 8.290 nan 0.000 0.461 205 N N 0.231 118.915 118.700 -0.026 0.000 2.426 205 N HA 0.481 5.221 4.740 -0.000 0.000 0.275 205 N C 0.425 175.900 175.510 -0.058 0.000 1.019 205 N CA -0.025 53.002 53.050 -0.038 0.000 0.941 205 N CB 1.775 40.243 38.487 -0.031 0.000 1.123 205 N HN 0.786 nan 8.380 nan 0.000 0.486 206 A N 1.726 124.515 122.820 -0.052 0.000 2.019 206 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 206 A C 1.128 178.680 177.584 -0.053 0.000 1.164 206 A CA 1.550 53.554 52.037 -0.055 0.000 0.644 206 A CB -0.317 18.657 19.000 -0.042 0.000 0.805 206 A HN 0.791 nan 8.150 nan 0.000 0.449 207 D N -1.027 119.346 120.400 -0.045 0.000 2.370 207 D HA 0.049 4.689 4.640 -0.000 0.000 0.230 207 D C -0.248 176.025 176.300 -0.044 0.000 1.143 207 D CA 0.141 54.118 54.000 -0.039 0.000 0.834 207 D CB -0.883 39.899 40.800 -0.029 0.000 0.944 207 D HN 0.070 nan 8.370 nan 0.000 0.504 208 T N 2.215 116.730 114.554 -0.064 0.000 2.729 208 T HA 0.243 4.593 4.350 -0.000 0.000 0.296 208 T C -0.041 174.610 174.700 -0.082 0.000 0.928 208 T CA -0.523 61.534 62.100 -0.071 0.000 1.045 208 T CB 1.083 69.894 68.868 -0.096 0.000 0.902 208 T HN 0.336 nan 8.240 nan 0.000 0.500 209 D N 1.964 122.333 120.400 -0.051 0.000 2.627 209 D HA 0.120 4.760 4.640 -0.000 0.000 0.259 209 D C 1.099 177.390 176.300 -0.015 0.000 1.164 209 D CA -0.812 53.166 54.000 -0.036 0.000 1.087 209 D CB 0.277 41.072 40.800 -0.007 0.000 1.217 209 D HN 0.309 nan 8.370 nan 0.000 0.630 210 Y N 0.486 120.700 120.300 -0.143 0.000 2.114 210 Y HA -0.160 4.390 4.550 -0.000 0.000 0.284 210 Y C 2.699 178.574 175.900 -0.042 0.000 1.143 210 Y CA 2.379 60.398 58.100 -0.135 0.000 1.135 210 Y CB -0.423 37.966 38.460 -0.119 0.000 0.980 210 Y HN 0.302 nan 8.280 nan 0.000 0.499 211 S N 0.248 116.005 115.700 0.096 0.000 2.368 211 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 211 S C 2.079 176.664 174.600 -0.026 0.000 1.030 211 S CA 1.654 59.867 58.200 0.022 0.000 0.999 211 S CB -0.532 62.707 63.200 0.064 0.000 0.844 211 S HN 0.444 nan 8.310 nan 0.000 0.459 212 I N 1.491 122.052 120.570 -0.015 0.000 2.179 212 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 212 I C 2.614 178.718 176.117 -0.022 0.000 1.088 212 I CA 1.134 62.424 61.300 -0.016 0.000 1.357 212 I CB -0.442 37.549 38.000 -0.014 0.000 1.051 212 I HN 0.264 nan 8.210 nan 0.000 0.409 213 A N 0.124 122.916 122.820 -0.047 0.000 1.865 213 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 213 A C 2.268 179.834 177.584 -0.029 0.000 1.191 213 A CA 2.010 54.029 52.037 -0.030 0.000 0.623 213 A CB -0.769 18.199 19.000 -0.054 0.000 0.826 213 A HN 0.427 nan 8.150 nan 0.000 0.444 214 E N -0.535 119.579 120.200 -0.143 0.000 2.049 214 E HA -0.177 4.172 4.350 -0.000 0.000 0.198 214 E C 2.321 178.921 176.600 -0.000 0.000 1.007 214 E CA 1.163 57.488 56.400 -0.126 0.000 0.809 214 E CB -0.289 29.250 29.700 -0.268 0.000 0.749 214 E HN 0.577 nan 8.360 nan 0.000 0.450 215 A N 1.232 124.045 122.820 -0.011 0.000 1.859 215 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 215 A C 2.418 180.019 177.584 0.028 0.000 1.198 215 A CA 2.339 54.381 52.037 0.010 0.000 0.629 215 A CB -1.106 17.896 19.000 0.004 0.000 0.830 215 A HN 0.398 nan 8.150 nan 0.000 0.446 216 A N -1.506 121.338 122.820 0.040 0.000 1.892 216 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 216 A C 2.109 179.739 177.584 0.077 0.000 1.188 216 A CA 1.923 53.992 52.037 0.052 0.000 0.631 216 A CB -0.780 18.260 19.000 0.066 0.000 0.822 216 A HN 0.734 nan 8.150 nan 0.000 0.447 217 F N 1.100 121.038 119.950 -0.019 0.000 2.146 217 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 217 F C 2.095 177.880 175.800 -0.025 0.000 1.096 217 F CA 1.899 59.889 58.000 -0.016 0.000 1.275 217 F CB -0.419 38.564 39.000 -0.029 0.000 1.008 217 F HN 0.301 nan 8.300 nan 0.000 0.480 218 N N 0.053 118.765 118.700 0.019 0.000 2.223 218 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 218 N C 1.145 176.588 175.510 -0.112 0.000 1.016 218 N CA 0.904 53.918 53.050 -0.060 0.000 0.863 218 N CB -0.122 38.376 38.487 0.019 0.000 0.983 218 N HN 0.361 nan 8.380 nan 0.000 0.429 219 K N 0.197 120.545 120.400 -0.086 0.000 2.404 219 K HA 0.100 4.420 4.320 -0.000 0.000 0.194 219 K C 0.764 177.300 176.600 -0.106 0.000 1.023 219 K CA 0.136 56.377 56.287 -0.076 0.000 1.094 219 K CB 0.624 33.101 32.500 -0.037 0.000 0.841 219 K HN 0.157 nan 8.250 nan 0.000 0.523 220 G N 2.233 110.921 108.800 -0.186 0.000 2.176 220 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.252 220 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.252 220 G C 0.377 175.216 174.900 -0.102 0.000 1.024 220 G CA 0.423 45.407 45.100 -0.194 0.000 0.755 220 G HN 0.469 nan 8.290 nan 0.000 0.507 221 E N -0.965 119.199 120.200 -0.061 0.000 2.442 221 E HA 0.174 4.524 4.350 -0.000 0.000 0.195 221 E C 1.075 177.691 176.600 0.026 0.000 1.030 221 E CA 0.976 57.370 56.400 -0.010 0.000 0.869 221 E CB 0.440 30.143 29.700 0.005 0.000 0.857 221 E HN 0.353 nan 8.360 nan 0.000 0.505 222 T N -1.651 112.931 114.554 0.047 0.000 2.912 222 T HA 0.497 4.847 4.350 -0.000 0.000 0.299 222 T C 0.328 175.133 174.700 0.175 0.000 1.052 222 T CA -0.164 62.013 62.100 0.128 0.000 0.996 222 T CB 1.659 70.640 68.868 0.189 0.000 1.070 222 T HN -0.040 nan 8.240 nan 0.000 0.465 223 A N 4.402 127.329 122.820 0.179 0.000 1.897 223 A HA 0.396 4.715 4.320 -0.000 0.000 0.215 223 A C 0.880 178.691 177.584 0.377 0.000 1.181 223 A CA 0.865 53.026 52.037 0.206 0.000 0.620 223 A CB -0.211 18.871 19.000 0.137 0.000 0.821 223 A HN 0.741 nan 8.150 nan 0.000 0.443 224 M N -1.993 117.791 119.600 0.306 0.000 2.619 224 M HA 0.524 5.004 4.480 -0.000 0.000 0.297 224 M C -0.425 175.949 176.300 0.123 0.000 1.229 224 M CA -0.270 55.163 55.300 0.222 0.000 0.860 224 M CB 2.523 35.175 32.600 0.086 0.000 1.741 224 M HN 0.157 nan 8.290 nan 0.000 0.462 225 T N 0.785 115.268 114.554 -0.118 0.000 2.787 225 T HA 0.781 5.131 4.350 -0.000 0.000 0.297 225 T C -1.921 172.712 174.700 -0.112 0.000 1.221 225 T CA -0.586 61.462 62.100 -0.087 0.000 1.006 225 T CB 1.377 70.093 68.868 -0.254 0.000 1.328 225 T HN 0.577 nan 8.240 nan 0.000 0.509 226 I N 3.087 123.669 120.570 0.021 0.000 2.436 226 I HA 0.595 4.765 4.170 -0.000 0.000 0.289 226 I C -0.253 175.994 176.117 0.217 0.000 1.010 226 I CA -0.745 60.575 61.300 0.032 0.000 1.098 226 I CB 1.903 39.845 38.000 -0.097 0.000 1.266 226 I HN 0.548 nan 8.210 nan 0.000 0.434 227 N N 2.668 121.442 118.700 0.123 0.000 3.356 227 N HA 0.514 5.254 4.740 -0.000 0.000 0.246 227 N C -1.161 174.189 175.510 -0.266 0.000 1.480 227 N CA -0.342 52.791 53.050 0.137 0.000 0.877 227 N CB 2.023 40.544 38.487 0.057 0.000 1.431 227 N HN 0.695 nan 8.380 nan 0.000 0.500 228 G N -0.238 107.972 108.800 -0.984 0.000 2.735 228 G HA2 0.539 4.499 3.960 -0.000 0.000 0.301 228 G HA3 0.539 4.499 3.960 -0.000 0.000 0.301 228 G C -2.025 171.923 174.900 -1.586 0.000 1.279 228 G CA -1.142 43.038 45.100 -1.533 0.000 1.019 228 G HN 0.348 nan 8.290 nan 0.000 0.497 229 P HA -0.117 nan 4.420 nan 0.000 0.216 229 P C 1.478 178.160 177.300 -1.030 0.000 1.150 229 P CA 1.663 63.648 63.100 -1.860 0.000 0.843 229 P CB -0.056 30.904 31.700 -1.234 0.000 0.787 230 W N 0.176 121.228 121.300 -0.415 0.000 2.389 230 W HA -0.054 4.606 4.660 -0.000 0.000 0.267 230 W C 1.581 178.039 176.519 -0.102 0.000 1.219 230 W CA 1.092 58.316 57.345 -0.201 0.000 1.189 230 W CB -1.873 27.512 29.460 -0.126 0.000 1.129 230 W HN -0.090 nan 8.180 nan 0.000 0.581 231 A N -1.060 121.509 122.820 -0.420 0.000 2.308 231 A HA 0.181 4.501 4.320 -0.000 0.000 0.217 231 A C 1.480 179.080 177.584 0.027 0.000 1.216 231 A CA 0.220 52.192 52.037 -0.109 0.000 0.864 231 A CB -0.911 17.965 19.000 -0.206 0.000 0.902 231 A HN 0.341 nan 8.150 nan 0.000 0.499 232 W N 0.949 122.177 121.300 -0.119 0.000 2.408 232 W HA -0.112 4.548 4.660 -0.000 0.000 0.311 232 W C 2.772 179.277 176.519 -0.022 0.000 1.190 232 W CA 1.246 58.532 57.345 -0.099 0.000 1.321 232 W CB -1.417 28.037 29.460 -0.011 0.000 1.143 232 W HN 0.498 nan 8.180 nan 0.000 0.501 233 S N 0.046 115.900 115.700 0.256 0.000 2.440 233 S HA -0.233 4.237 4.470 -0.000 0.000 0.238 233 S C 1.616 176.293 174.600 0.128 0.000 1.010 233 S CA 1.539 59.844 58.200 0.176 0.000 0.972 233 S CB -0.893 62.389 63.200 0.137 0.000 0.774 233 S HN 0.433 nan 8.310 nan 0.000 0.501 234 N N 1.262 120.032 118.700 0.115 0.000 2.109 234 N HA -0.043 4.697 4.740 -0.000 0.000 0.188 234 N C 1.854 177.403 175.510 0.064 0.000 1.034 234 N CA 1.661 54.763 53.050 0.087 0.000 0.846 234 N CB -0.222 38.319 38.487 0.090 0.000 1.010 234 N HN 0.522 nan 8.380 nan 0.000 0.425 235 I N 1.056 121.644 120.570 0.030 0.000 2.394 235 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 235 I C 1.527 177.684 176.117 0.068 0.000 1.136 235 I CA 0.841 62.127 61.300 -0.024 0.000 1.425 235 I CB -0.545 37.262 38.000 -0.321 0.000 1.079 235 I HN 0.094 nan 8.210 nan 0.000 0.425 236 D N 1.266 121.751 120.400 0.140 0.000 2.170 236 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 236 D C 2.038 178.410 176.300 0.119 0.000 1.004 236 D CA 2.233 56.350 54.000 0.196 0.000 0.860 236 D CB -0.256 40.641 40.800 0.162 0.000 0.931 236 D HN 0.418 nan 8.370 nan 0.000 0.448 237 T N -2.279 112.326 114.554 0.085 0.000 3.122 237 T HA 0.076 4.426 4.350 -0.000 0.000 0.250 237 T C 1.674 176.398 174.700 0.040 0.000 1.067 237 T CA 0.546 62.680 62.100 0.057 0.000 0.966 237 T CB 0.168 69.066 68.868 0.051 0.000 1.002 237 T HN 0.078 nan 8.240 nan 0.000 0.542 238 S N 1.539 117.264 115.700 0.042 0.000 2.446 238 S HA 0.036 4.506 4.470 -0.000 0.000 0.225 238 S C 0.984 175.590 174.600 0.011 0.000 1.016 238 S CA 0.088 58.297 58.200 0.016 0.000 0.943 238 S CB -0.494 62.707 63.200 0.002 0.000 0.786 238 S HN 0.423 nan 8.310 nan 0.000 0.508 239 K N 0.547 120.970 120.400 0.038 0.000 3.035 239 K HA -0.095 4.225 4.320 -0.000 0.000 0.262 239 K C -0.390 176.208 176.600 -0.003 0.000 1.024 239 K CA 0.637 56.940 56.287 0.026 0.000 0.748 239 K CB -2.525 29.979 32.500 0.006 0.000 1.247 239 K HN 0.379 nan 8.250 nan 0.000 0.482 240 V N 1.012 120.919 119.914 -0.011 0.000 2.843 240 V HA -0.012 4.108 4.120 -0.000 0.000 0.305 240 V C 0.953 177.056 176.094 0.016 0.000 1.065 240 V CA -0.386 61.878 62.300 -0.061 0.000 1.116 240 V CB 1.015 32.716 31.823 -0.202 0.000 0.968 240 V HN 0.362 nan 8.190 nan 0.000 0.487 241 N N 3.587 122.262 118.700 -0.041 0.000 2.469 241 N HA 0.225 4.965 4.740 -0.000 0.000 0.239 241 N C -0.972 174.486 175.510 -0.087 0.000 1.053 241 N CA -0.332 52.670 53.050 -0.081 0.000 0.937 241 N CB 0.124 38.552 38.487 -0.098 0.000 1.163 241 N HN 0.590 nan 8.380 nan 0.000 0.509 242 Y N 0.514 120.717 120.300 -0.160 0.000 2.429 242 Y HA 0.835 5.385 4.550 -0.000 0.000 0.342 242 Y C 0.351 176.008 175.900 -0.405 0.000 1.004 242 Y CA -1.402 56.582 58.100 -0.194 0.000 1.075 242 Y CB 0.898 39.386 38.460 0.047 0.000 1.214 242 Y HN 0.295 nan 8.280 nan 0.000 0.455 243 G N 1.602 109.979 108.800 -0.704 0.000 2.434 243 G HA2 0.599 4.559 3.960 -0.000 0.000 0.330 243 G HA3 0.599 4.559 3.960 -0.000 0.000 0.330 243 G C -1.781 172.939 174.900 -0.299 0.000 1.155 243 G CA -1.093 43.504 45.100 -0.838 0.000 0.917 243 G HN 0.693 nan 8.290 nan 0.000 0.493 244 V N 0.190 120.063 119.914 -0.068 0.000 2.569 244 V HA 0.748 4.867 4.120 -0.000 0.000 0.301 244 V C 0.111 176.262 176.094 0.096 0.000 1.044 244 V CA -0.440 61.891 62.300 0.051 0.000 0.874 244 V CB 1.362 33.148 31.823 -0.061 0.000 1.002 244 V HN 1.027 nan 8.190 nan 0.000 0.424 245 T N 2.649 117.276 114.554 0.122 0.000 2.626 245 T HA 0.543 4.893 4.350 -0.000 0.000 0.299 245 T C -0.969 173.729 174.700 -0.003 0.000 1.181 245 T CA -0.281 61.855 62.100 0.060 0.000 1.053 245 T CB 1.803 70.715 68.868 0.073 0.000 1.566 245 T HN 0.310 nan 8.240 nan 0.000 0.486 246 V N 2.818 122.707 119.914 -0.042 0.000 2.655 246 V HA 0.259 4.379 4.120 -0.000 0.000 0.300 246 V C 0.641 176.675 176.094 -0.099 0.000 1.044 246 V CA -0.115 62.146 62.300 -0.064 0.000 1.095 246 V CB 0.271 32.052 31.823 -0.071 0.000 0.952 246 V HN 0.607 nan 8.190 nan 0.000 0.485 247 L N 6.849 128.018 121.223 -0.091 0.000 2.483 247 L HA 0.207 4.547 4.340 -0.000 0.000 0.276 247 L C -1.973 174.800 176.870 -0.163 0.000 1.213 247 L CA -1.332 53.432 54.840 -0.127 0.000 0.843 247 L CB 0.194 42.220 42.059 -0.054 0.000 1.107 247 L HN 0.475 nan 8.230 nan 0.000 0.487 248 P HA 0.051 nan 4.420 nan 0.000 0.269 248 P C -0.464 176.786 177.300 -0.083 0.000 1.209 248 P CA -0.387 62.500 63.100 -0.355 0.000 0.776 248 P CB 0.408 31.597 31.700 -0.852 0.000 0.876 249 T N -0.554 114.001 114.554 0.003 0.000 2.849 249 T HA 0.531 4.881 4.350 -0.000 0.000 0.284 249 T C -0.707 174.181 174.700 0.313 0.000 1.004 249 T CA -0.345 61.830 62.100 0.125 0.000 1.021 249 T CB 0.283 69.169 68.868 0.030 0.000 1.013 249 T HN 0.228 nan 8.240 nan 0.000 0.527 250 F N 1.000 120.983 119.950 0.055 0.000 2.539 250 F HA 0.496 5.023 4.527 -0.000 0.000 0.318 250 F C 0.362 176.103 175.800 -0.098 0.000 1.135 250 F CA -1.214 56.749 58.000 -0.062 0.000 0.915 250 F CB 1.430 40.307 39.000 -0.205 0.000 1.176 250 F HN 0.889 nan 8.300 nan 0.000 0.440 251 K N 4.700 124.663 120.400 -0.729 0.000 3.077 251 K HA -0.207 4.113 4.320 -0.000 0.000 0.264 251 K C 0.926 177.356 176.600 -0.284 0.000 1.008 251 K CA 0.953 56.868 56.287 -0.619 0.000 0.740 251 K CB -1.486 30.497 32.500 -0.862 0.000 1.273 251 K HN 1.401 nan 8.250 nan 0.000 0.477 252 G N -1.063 107.632 108.800 -0.174 0.000 2.336 252 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.233 252 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.233 252 G C -0.065 174.798 174.900 -0.062 0.000 1.053 252 G CA 0.372 45.412 45.100 -0.099 0.000 0.625 252 G HN 0.277 nan 8.290 nan 0.000 0.511 253 Q N 1.435 121.203 119.800 -0.055 0.000 2.260 253 Q HA 0.499 4.839 4.340 -0.000 0.000 0.242 253 Q C -2.490 173.518 176.000 0.014 0.000 0.932 253 Q CA -2.039 53.751 55.803 -0.021 0.000 0.891 253 Q CB 0.841 29.569 28.738 -0.017 0.000 1.222 253 Q HN 0.244 nan 8.270 nan 0.000 0.453 254 P HA 0.042 nan 4.420 nan 0.000 0.268 254 P C -0.403 176.903 177.300 0.011 0.000 1.205 254 P CA 0.216 63.314 63.100 -0.003 0.000 0.771 254 P CB 0.589 32.267 31.700 -0.036 0.000 0.858 255 S N 2.186 117.913 115.700 0.046 0.000 2.566 255 S HA 0.047 4.517 4.470 -0.000 0.000 0.280 255 S C 0.497 175.067 174.600 -0.050 0.000 1.343 255 S CA 0.174 58.394 58.200 0.032 0.000 1.036 255 S CB -0.014 63.266 63.200 0.133 0.000 0.866 255 S HN 0.328 nan 8.310 nan 0.000 0.526 256 K N 2.781 123.112 120.400 -0.114 0.000 2.679 256 K HA 0.263 4.583 4.320 -0.000 0.000 0.188 256 K C -2.635 173.878 176.600 -0.146 0.000 1.055 256 K CA -1.977 54.227 56.287 -0.139 0.000 1.006 256 K CB 0.862 33.260 32.500 -0.170 0.000 1.317 256 K HN 0.385 nan 8.250 nan 0.000 0.584 257 P HA 0.056 nan 4.420 nan 0.000 0.274 257 P C -0.396 176.851 177.300 -0.088 0.000 1.231 257 P CA -0.272 62.773 63.100 -0.090 0.000 0.790 257 P CB 0.608 32.264 31.700 -0.074 0.000 0.951 258 F N 0.494 120.447 119.950 0.005 0.000 2.506 258 F HA 0.153 4.680 4.527 -0.000 0.000 0.351 258 F C 0.867 176.709 175.800 0.070 0.000 1.136 258 F CA 0.438 58.474 58.000 0.061 0.000 1.298 258 F CB 0.412 39.473 39.000 0.103 0.000 1.145 258 F HN -0.005 nan 8.300 nan 0.000 0.593 259 V N 1.671 121.803 119.914 0.363 0.000 2.604 259 V HA 0.771 4.891 4.120 -0.000 0.000 0.305 259 V C 0.143 176.398 176.094 0.269 0.000 1.043 259 V CA -0.785 61.666 62.300 0.250 0.000 0.888 259 V CB 1.538 33.467 31.823 0.177 0.000 0.995 259 V HN 0.897 nan 8.190 nan 0.000 0.429 260 G N 2.346 111.275 108.800 0.216 0.000 2.482 260 G HA2 0.677 4.637 3.960 -0.000 0.000 0.317 260 G HA3 0.677 4.637 3.960 -0.000 0.000 0.317 260 G C -1.525 173.390 174.900 0.025 0.000 1.241 260 G CA -0.615 44.599 45.100 0.189 0.000 0.967 260 G HN 0.576 nan 8.290 nan 0.000 0.482 261 V N 2.587 122.465 119.914 -0.060 0.000 2.488 261 V HA 0.255 4.375 4.120 -0.000 0.000 0.293 261 V C -0.259 175.783 176.094 -0.087 0.000 1.027 261 V CA -0.724 61.488 62.300 -0.147 0.000 0.862 261 V CB 1.357 32.978 31.823 -0.338 0.000 1.008 261 V HN 0.758 nan 8.190 nan 0.000 0.428 262 L N 5.166 126.353 121.223 -0.061 0.000 2.534 262 L HA 0.417 4.757 4.340 -0.000 0.000 0.271 262 L C 0.343 177.194 176.870 -0.031 0.000 1.178 262 L CA 1.392 56.206 54.840 -0.043 0.000 0.907 262 L CB 0.633 42.704 42.059 0.020 0.000 1.164 262 L HN 0.764 nan 8.230 nan 0.000 0.482 263 S N 3.573 119.214 115.700 -0.098 0.000 2.548 263 S HA 0.850 5.320 4.470 -0.000 0.000 0.286 263 S C -0.665 173.894 174.600 -0.068 0.000 1.098 263 S CA -0.501 57.638 58.200 -0.102 0.000 0.930 263 S CB 1.823 64.891 63.200 -0.220 0.000 1.070 263 S HN 0.865 nan 8.310 nan 0.000 0.480 264 A N 1.668 124.421 122.820 -0.111 0.000 2.249 264 A HA 0.778 5.098 4.320 -0.000 0.000 0.314 264 A C 0.349 177.984 177.584 0.084 0.000 1.290 264 A CA -0.521 51.268 52.037 -0.413 0.000 0.893 264 A CB 0.192 18.662 19.000 -0.884 0.000 1.165 264 A HN 0.922 nan 8.150 nan 0.000 0.530 265 G N 1.154 110.045 108.800 0.151 0.000 2.453 265 G HA2 0.615 4.575 3.960 -0.000 0.000 0.323 265 G HA3 0.615 4.575 3.960 -0.000 0.000 0.323 265 G C -0.719 174.157 174.900 -0.040 0.000 1.198 265 G CA -0.640 44.512 45.100 0.088 0.000 0.959 265 G HN 0.676 nan 8.290 nan 0.000 0.482 266 I N 1.045 121.612 120.570 -0.004 0.000 2.441 266 I HA 0.203 4.372 4.170 -0.000 0.000 0.295 266 I C -0.313 175.806 176.117 0.002 0.000 0.994 266 I CA -1.060 60.244 61.300 0.006 0.000 1.144 266 I CB 2.040 40.074 38.000 0.055 0.000 1.314 266 I HN 0.300 nan 8.210 nan 0.000 0.445 267 N N 3.801 122.508 118.700 0.012 0.000 2.475 267 N HA 0.133 4.873 4.740 -0.000 0.000 0.267 267 N C 0.815 176.320 175.510 -0.009 0.000 1.169 267 N CA 0.249 53.319 53.050 0.034 0.000 0.947 267 N CB 1.609 40.098 38.487 0.002 0.000 1.061 267 N HN 0.777 nan 8.380 nan 0.000 0.466 268 A N 4.166 126.974 122.820 -0.020 0.000 1.948 268 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 268 A C 2.040 179.597 177.584 -0.046 0.000 1.177 268 A CA 2.093 54.111 52.037 -0.031 0.000 0.636 268 A CB -0.868 18.108 19.000 -0.039 0.000 0.815 268 A HN 0.773 nan 8.150 nan 0.000 0.449 269 A N -0.598 122.178 122.820 -0.072 0.000 1.898 269 A HA 0.111 4.431 4.320 -0.000 0.000 0.216 269 A C 1.732 179.278 177.584 -0.062 0.000 1.181 269 A CA 1.139 53.128 52.037 -0.080 0.000 0.620 269 A CB -0.952 17.977 19.000 -0.118 0.000 0.819 269 A HN 0.670 nan 8.150 nan 0.000 0.442 270 S N 0.428 116.093 115.700 -0.059 0.000 2.561 270 S HA 0.130 4.600 4.470 -0.000 0.000 0.294 270 S C -0.925 173.657 174.600 -0.031 0.000 1.294 270 S CA -0.317 57.854 58.200 -0.049 0.000 1.055 270 S CB 0.706 63.880 63.200 -0.044 0.000 0.819 270 S HN 0.330 nan 8.310 nan 0.000 0.503 271 P HA 0.074 nan 4.420 nan 0.000 0.235 271 P C -0.095 177.203 177.300 -0.004 0.000 1.177 271 P CA 0.439 63.530 63.100 -0.015 0.000 0.785 271 P CB 0.022 31.712 31.700 -0.017 0.000 0.885 272 N N 0.715 119.412 118.700 -0.004 0.000 2.466 272 N HA 0.082 4.822 4.740 -0.000 0.000 0.251 272 N C 1.033 176.556 175.510 0.021 0.000 1.164 272 N CA -0.020 53.036 53.050 0.010 0.000 0.888 272 N CB 0.076 38.565 38.487 0.003 0.000 1.177 272 N HN 0.253 nan 8.380 nan 0.000 0.498 273 K N 0.937 121.349 120.400 0.021 0.000 2.103 273 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 273 K C 1.040 177.672 176.600 0.054 0.000 1.048 273 K CA 1.443 57.750 56.287 0.034 0.000 0.930 273 K CB 0.204 32.721 32.500 0.027 0.000 0.716 273 K HN 0.265 nan 8.250 nan 0.000 0.444 274 E N 0.485 120.717 120.200 0.053 0.000 2.318 274 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 274 E C 1.688 178.345 176.600 0.094 0.000 0.998 274 E CA 0.388 56.828 56.400 0.067 0.000 0.859 274 E CB 0.037 29.770 29.700 0.055 0.000 0.812 274 E HN 0.154 nan 8.360 nan 0.000 0.492 275 L N 0.411 121.695 121.223 0.101 0.000 2.240 275 L HA 0.035 4.375 4.340 -0.000 0.000 0.211 275 L C 2.245 179.196 176.870 0.136 0.000 1.106 275 L CA 0.711 55.651 54.840 0.167 0.000 0.793 275 L CB -0.246 41.909 42.059 0.159 0.000 0.927 275 L HN 0.213 nan 8.230 nan 0.000 0.446 276 A N 0.280 123.142 122.820 0.070 0.000 1.840 276 A HA -0.203 4.117 4.320 -0.000 0.000 0.214 276 A C 2.349 179.973 177.584 0.067 0.000 1.198 276 A CA 1.525 53.593 52.037 0.051 0.000 0.608 276 A CB -0.439 18.588 19.000 0.046 0.000 0.839 276 A HN 0.252 nan 8.150 nan 0.000 0.443 277 K N 0.133 120.580 120.400 0.078 0.000 2.032 277 K HA -0.332 3.988 4.320 -0.000 0.000 0.218 277 K C 1.953 178.535 176.600 -0.030 0.000 1.054 277 K CA 2.438 58.755 56.287 0.049 0.000 0.941 277 K CB -0.347 32.207 32.500 0.091 0.000 0.720 277 K HN 0.499 nan 8.250 nan 0.000 0.449 278 E N -0.006 120.237 120.200 0.071 0.000 2.035 278 E HA -0.260 4.090 4.350 -0.000 0.000 0.204 278 E C 1.920 178.603 176.600 0.138 0.000 1.025 278 E CA 2.258 58.752 56.400 0.157 0.000 0.835 278 E CB -0.588 29.291 29.700 0.300 0.000 0.764 278 E HN 0.422 nan 8.360 nan 0.000 0.457 279 F N 0.612 120.462 119.950 -0.167 0.000 2.120 279 F HA -0.195 4.332 4.527 -0.000 0.000 0.300 279 F C 1.858 177.537 175.800 -0.202 0.000 1.095 279 F CA 1.738 59.435 58.000 -0.506 0.000 1.249 279 F CB -0.214 38.243 39.000 -0.905 0.000 0.995 279 F HN 0.081 nan 8.300 nan 0.000 0.480 280 L N -0.235 120.853 121.223 -0.225 0.000 2.023 280 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 280 L C 2.470 179.118 176.870 -0.370 0.000 1.073 280 L CA 1.683 56.302 54.840 -0.369 0.000 0.745 280 L CB -0.836 40.903 42.059 -0.533 0.000 0.900 280 L HN 0.129 nan 8.230 nan 0.000 0.435 281 E N 0.043 119.989 120.200 -0.423 0.000 2.106 281 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 281 E C 1.401 178.006 176.600 0.007 0.000 0.984 281 E CA 0.990 57.148 56.400 -0.403 0.000 0.806 281 E CB 0.085 29.392 29.700 -0.655 0.000 0.750 281 E HN 0.477 nan 8.360 nan 0.000 0.458 282 N N -1.318 117.400 118.700 0.030 0.000 2.250 282 N HA 0.037 4.777 4.740 -0.000 0.000 0.190 282 N C 0.576 176.037 175.510 -0.081 0.000 1.116 282 N CA 0.444 53.531 53.050 0.061 0.000 0.881 282 N CB 0.505 39.081 38.487 0.148 0.000 1.006 282 N HN 0.169 nan 8.380 nan 0.000 0.491 283 Y N -0.271 119.930 120.300 -0.165 0.000 2.678 283 Y HA 0.242 4.792 4.550 -0.000 0.000 0.274 283 Y C 1.786 177.492 175.900 -0.325 0.000 1.114 283 Y CA -0.184 57.783 58.100 -0.222 0.000 1.274 283 Y CB -0.152 38.164 38.460 -0.241 0.000 1.438 283 Y HN -0.136 nan 8.280 nan 0.000 0.493 284 L N 0.089 121.100 121.223 -0.352 0.000 2.034 284 L HA 0.111 4.451 4.340 -0.000 0.000 0.203 284 L C 0.864 177.666 176.870 -0.114 0.000 1.074 284 L CA 1.639 56.317 54.840 -0.269 0.000 0.748 284 L CB -0.561 41.320 42.059 -0.298 0.000 0.905 284 L HN 0.086 nan 8.230 nan 0.000 0.439 285 L N 1.580 122.772 121.223 -0.052 0.000 2.697 285 L HA 0.124 4.464 4.340 -0.000 0.000 0.239 285 L C -0.065 176.814 176.870 0.015 0.000 1.430 285 L CA 0.047 54.910 54.840 0.038 0.000 1.193 285 L CB -1.665 40.516 42.059 0.203 0.000 1.516 285 L HN 0.472 nan 8.230 nan 0.000 0.439 286 T N -6.423 108.093 114.554 -0.062 0.000 2.865 286 T HA 0.295 4.645 4.350 -0.000 0.000 0.294 286 T C 0.493 175.093 174.700 -0.167 0.000 1.119 286 T CA -0.824 61.225 62.100 -0.086 0.000 1.007 286 T CB 1.991 70.800 68.868 -0.098 0.000 1.225 286 T HN -0.034 nan 8.240 nan 0.000 0.515 287 D N 0.478 120.783 120.400 -0.158 0.000 2.117 287 D HA -0.026 4.614 4.640 -0.000 0.000 0.197 287 D C 1.831 177.908 176.300 -0.371 0.000 0.987 287 D CA 1.473 55.301 54.000 -0.285 0.000 0.829 287 D CB -0.158 40.607 40.800 -0.058 0.000 0.961 287 D HN 0.741 nan 8.370 nan 0.000 0.460 288 E N 0.151 120.230 120.200 -0.201 0.000 2.049 288 E HA -0.113 4.237 4.350 -0.000 0.000 0.198 288 E C 2.218 178.711 176.600 -0.178 0.000 1.007 288 E CA 1.489 57.796 56.400 -0.156 0.000 0.809 288 E CB -0.671 28.968 29.700 -0.100 0.000 0.749 288 E HN 0.331 nan 8.360 nan 0.000 0.450 289 G N 0.479 109.176 108.800 -0.172 0.000 2.433 289 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 289 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 289 G C 1.537 176.337 174.900 -0.166 0.000 1.186 289 G CA 0.654 45.673 45.100 -0.135 0.000 0.779 289 G HN 0.120 nan 8.290 nan 0.000 0.543 290 L N 0.130 121.195 121.223 -0.262 0.000 2.093 290 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 290 L C 2.758 179.431 176.870 -0.327 0.000 1.085 290 L CA 1.338 56.018 54.840 -0.267 0.000 0.755 290 L CB -0.422 41.449 42.059 -0.313 0.000 0.904 290 L HN 0.376 nan 8.230 nan 0.000 0.435 291 E N 0.485 120.357 120.200 -0.547 0.000 2.085 291 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 291 E C 2.214 178.761 176.600 -0.089 0.000 0.994 291 E CA 1.305 57.526 56.400 -0.297 0.000 0.801 291 E CB 0.045 29.596 29.700 -0.249 0.000 0.743 291 E HN 0.460 nan 8.360 nan 0.000 0.453 292 A N 0.476 123.239 122.820 -0.095 0.000 1.883 292 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 292 A C 2.419 179.985 177.584 -0.029 0.000 1.186 292 A CA 1.706 53.719 52.037 -0.039 0.000 0.624 292 A CB -0.803 18.182 19.000 -0.024 0.000 0.822 292 A HN 0.228 nan 8.150 nan 0.000 0.444 293 V N 0.706 120.596 119.914 -0.039 0.000 2.343 293 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 293 V C 2.399 178.487 176.094 -0.011 0.000 1.051 293 V CA 2.340 64.620 62.300 -0.033 0.000 1.036 293 V CB -1.212 30.590 31.823 -0.035 0.000 0.654 293 V HN 0.716 nan 8.190 nan 0.000 0.451 294 N N 0.315 119.031 118.700 0.026 0.000 2.120 294 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 294 N C 1.808 177.348 175.510 0.050 0.000 1.024 294 N CA 1.441 54.538 53.050 0.079 0.000 0.852 294 N CB -0.188 38.416 38.487 0.195 0.000 1.003 294 N HN 0.416 nan 8.380 nan 0.000 0.424 295 K N -0.168 120.251 120.400 0.033 0.000 2.074 295 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 295 K C 1.379 177.974 176.600 -0.008 0.000 1.048 295 K CA 1.590 57.888 56.287 0.018 0.000 0.926 295 K CB -0.267 32.239 32.500 0.010 0.000 0.713 295 K HN 0.309 nan 8.250 nan 0.000 0.444 296 D N 0.232 120.611 120.400 -0.035 0.000 2.103 296 D HA -0.038 4.602 4.640 -0.000 0.000 0.199 296 D C 0.100 176.351 176.300 -0.081 0.000 0.978 296 D CA 1.256 55.208 54.000 -0.081 0.000 0.829 296 D CB 0.400 41.118 40.800 -0.137 0.000 0.981 296 D HN -0.093 nan 8.370 nan 0.000 0.464 297 K N -0.283 120.082 120.400 -0.057 0.000 2.589 297 K HA 0.248 4.567 4.320 -0.000 0.000 0.253 297 K C -2.765 173.838 176.600 0.004 0.000 0.974 297 K CA -1.760 54.507 56.287 -0.033 0.000 0.835 297 K CB 2.385 34.847 32.500 -0.062 0.000 1.272 297 K HN -0.106 nan 8.250 nan 0.000 0.444 298 P HA -0.023 nan 4.420 nan 0.000 0.262 298 P C 0.443 177.772 177.300 0.048 0.000 1.182 298 P CA 0.144 63.282 63.100 0.063 0.000 0.761 298 P CB 0.674 32.428 31.700 0.090 0.000 0.795 299 L N 1.961 123.224 121.223 0.067 0.000 2.395 299 L HA 0.062 4.402 4.340 -0.000 0.000 0.218 299 L C 1.639 178.531 176.870 0.036 0.000 1.130 299 L CA 1.122 55.995 54.840 0.054 0.000 0.826 299 L CB -0.878 41.236 42.059 0.091 0.000 0.941 299 L HN 0.735 nan 8.230 nan 0.000 0.451 300 G N -0.003 108.827 108.800 0.050 0.000 2.598 300 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 300 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 300 G C 0.058 174.991 174.900 0.055 0.000 1.302 300 G CA -0.420 44.705 45.100 0.043 0.000 0.903 300 G HN 0.497 nan 8.290 nan 0.000 0.575 301 A N -0.501 122.348 122.820 0.048 0.000 2.520 301 A HA 0.598 4.918 4.320 -0.000 0.000 0.245 301 A C 1.056 178.665 177.584 0.041 0.000 1.072 301 A CA 0.891 52.951 52.037 0.038 0.000 0.761 301 A CB -0.150 18.866 19.000 0.028 0.000 1.004 301 A HN 2.342 nan 8.150 nan 0.000 0.499 302 V N -0.474 119.476 119.914 0.061 0.000 3.193 302 V HA 0.798 4.918 4.120 -0.000 0.000 0.320 302 V C 1.052 177.205 176.094 0.097 0.000 1.112 302 V CA -0.047 62.309 62.300 0.093 0.000 1.026 302 V CB 1.118 33.045 31.823 0.172 0.000 1.128 302 V HN 1.230 nan 8.190 nan 0.000 0.452 303 A N 0.954 123.810 122.820 0.060 0.000 2.030 303 A HA 0.280 4.600 4.320 -0.000 0.000 0.215 303 A C 1.185 178.825 177.584 0.093 0.000 1.164 303 A CA 0.525 52.581 52.037 0.031 0.000 0.697 303 A CB -0.417 18.486 19.000 -0.162 0.000 0.827 303 A HN 0.953 nan 8.150 nan 0.000 0.457 304 L N 1.424 122.683 121.223 0.060 0.000 2.515 304 L HA 0.173 4.513 4.340 -0.000 0.000 0.281 304 L C 1.055 177.941 176.870 0.026 0.000 1.131 304 L CA 0.173 55.010 54.840 -0.005 0.000 0.905 304 L CB -0.271 41.807 42.059 0.033 0.000 1.246 304 L HN 0.305 nan 8.230 nan 0.000 0.463 305 K N 1.544 121.826 120.400 -0.196 0.000 2.049 305 K HA -0.311 4.009 4.320 -0.000 0.000 0.219 305 K C 2.052 178.627 176.600 -0.042 0.000 1.056 305 K CA 2.459 58.563 56.287 -0.305 0.000 0.946 305 K CB -0.378 31.800 32.500 -0.537 0.000 0.723 305 K HN 0.907 nan 8.250 nan 0.000 0.453 306 S N 0.231 115.910 115.700 -0.035 0.000 2.359 306 S HA -0.250 4.220 4.470 -0.000 0.000 0.224 306 S C 2.107 176.773 174.600 0.109 0.000 1.035 306 S CA 1.472 59.688 58.200 0.026 0.000 1.018 306 S CB -0.731 62.480 63.200 0.018 0.000 0.876 306 S HN 0.397 nan 8.310 nan 0.000 0.448 307 Y N 2.543 122.841 120.300 -0.003 0.000 2.286 307 Y HA 0.096 4.646 4.550 -0.000 0.000 0.293 307 Y C 2.495 178.423 175.900 0.047 0.000 1.124 307 Y CA 1.374 59.484 58.100 0.017 0.000 1.178 307 Y CB -0.664 37.803 38.460 0.012 0.000 1.010 307 Y HN 0.392 nan 8.280 nan 0.000 0.536 308 E N 0.868 121.095 120.200 0.046 0.000 2.058 308 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 308 E C 1.807 178.392 176.600 -0.025 0.000 0.997 308 E CA 2.186 58.593 56.400 0.012 0.000 0.801 308 E CB -0.299 29.537 29.700 0.225 0.000 0.746 308 E HN 0.604 nan 8.360 nan 0.000 0.450 309 E N -0.078 120.141 120.200 0.031 0.000 2.209 309 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 309 E C 2.000 178.578 176.600 -0.037 0.000 0.993 309 E CA 1.153 57.565 56.400 0.019 0.000 0.819 309 E CB -0.015 29.706 29.700 0.034 0.000 0.745 309 E HN 0.295 nan 8.360 nan 0.000 0.477 310 E N 0.514 120.659 120.200 -0.090 0.000 2.016 310 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 310 E C 2.261 178.751 176.600 -0.184 0.000 0.985 310 E CA 0.759 57.083 56.400 -0.126 0.000 0.802 310 E CB -0.242 29.377 29.700 -0.135 0.000 0.762 310 E HN 0.301 nan 8.360 nan 0.000 0.448 311 L N 0.877 121.906 121.223 -0.323 0.000 2.187 311 L HA -0.149 4.191 4.340 -0.000 0.000 0.213 311 L C 2.468 179.266 176.870 -0.119 0.000 1.100 311 L CA 0.932 55.618 54.840 -0.256 0.000 0.765 311 L CB -0.602 41.271 42.059 -0.310 0.000 0.904 311 L HN 0.047 nan 8.230 nan 0.000 0.437 312 A N 0.210 122.977 122.820 -0.089 0.000 2.084 312 A HA -0.261 4.059 4.320 -0.000 0.000 0.221 312 A C 2.276 179.831 177.584 -0.049 0.000 1.161 312 A CA 1.719 53.727 52.037 -0.048 0.000 0.653 312 A CB -0.428 18.557 19.000 -0.025 0.000 0.802 312 A HN 0.401 nan 8.150 nan 0.000 0.457 313 K N 0.014 120.380 120.400 -0.057 0.000 2.059 313 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 313 K C 0.577 177.140 176.600 -0.063 0.000 1.050 313 K CA 1.150 57.406 56.287 -0.053 0.000 0.927 313 K CB -0.270 32.200 32.500 -0.049 0.000 0.714 313 K HN 0.483 nan 8.250 nan 0.000 0.447 314 D N 1.109 121.469 120.400 -0.067 0.000 2.346 314 D HA -0.012 4.628 4.640 -0.000 0.000 0.267 314 D C -1.588 174.658 176.300 -0.091 0.000 1.320 314 D CA -1.875 52.073 54.000 -0.087 0.000 0.951 314 D CB 1.052 41.810 40.800 -0.071 0.000 1.079 314 D HN 0.019 nan 8.370 nan 0.000 0.509 315 P HA -0.164 nan 4.420 nan 0.000 0.219 315 P C 1.136 178.379 177.300 -0.094 0.000 1.146 315 P CA 0.861 63.908 63.100 -0.088 0.000 0.808 315 P CB 0.365 32.009 31.700 -0.094 0.000 0.779 316 R N -0.291 120.101 120.500 -0.180 0.000 2.096 316 R HA -0.021 4.319 4.340 -0.000 0.000 0.235 316 R C 2.567 178.884 176.300 0.028 0.000 1.127 316 R CA 1.193 57.153 56.100 -0.233 0.000 0.968 316 R CB -0.782 29.052 30.300 -0.777 0.000 0.861 316 R HN 0.258 nan 8.270 nan 0.000 0.440 317 I N 0.471 121.078 120.570 0.062 0.000 2.546 317 I HA -0.160 4.010 4.170 -0.000 0.000 0.255 317 I C 2.487 178.642 176.117 0.064 0.000 1.163 317 I CA 0.722 62.116 61.300 0.158 0.000 1.457 317 I CB -0.275 37.790 38.000 0.109 0.000 1.092 317 I HN 0.180 nan 8.210 nan 0.000 0.434 318 A N 0.936 123.763 122.820 0.013 0.000 1.898 318 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 318 A C 2.566 180.149 177.584 -0.002 0.000 1.181 318 A CA 1.737 53.770 52.037 -0.006 0.000 0.620 318 A CB -0.709 18.279 19.000 -0.020 0.000 0.819 318 A HN 0.397 nan 8.150 nan 0.000 0.442 319 A N -0.872 121.956 122.820 0.014 0.000 1.858 319 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 319 A C 2.307 179.907 177.584 0.026 0.000 1.190 319 A CA 2.368 54.414 52.037 0.016 0.000 0.617 319 A CB -1.477 17.544 19.000 0.034 0.000 0.827 319 A HN 0.416 nan 8.150 nan 0.000 0.443 320 T N -0.178 114.425 114.554 0.082 0.000 2.597 320 T HA -0.299 4.051 4.350 -0.000 0.000 0.267 320 T C 1.949 176.653 174.700 0.006 0.000 1.053 320 T CA 2.417 64.560 62.100 0.071 0.000 1.165 320 T CB -0.364 68.579 68.868 0.125 0.000 0.863 320 T HN 0.504 nan 8.240 nan 0.000 0.427 321 M N 1.370 120.962 119.600 -0.013 0.000 2.132 321 M HA -0.033 4.447 4.480 -0.000 0.000 0.263 321 M C 2.138 178.360 176.300 -0.130 0.000 1.065 321 M CA 1.885 57.139 55.300 -0.077 0.000 1.122 321 M CB -0.549 31.987 32.600 -0.108 0.000 1.365 321 M HN 0.324 nan 8.290 nan 0.000 0.411 322 E N -0.118 120.026 120.200 -0.094 0.000 2.070 322 E HA -0.268 4.082 4.350 -0.000 0.000 0.197 322 E C 1.725 178.253 176.600 -0.120 0.000 1.004 322 E CA 1.952 58.290 56.400 -0.103 0.000 0.805 322 E CB -0.246 29.415 29.700 -0.066 0.000 0.744 322 E HN 0.610 nan 8.360 nan 0.000 0.451 323 N N 0.213 118.861 118.700 -0.087 0.000 2.166 323 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 323 N C 1.722 177.158 175.510 -0.123 0.000 1.019 323 N CA 1.298 54.296 53.050 -0.087 0.000 0.856 323 N CB -0.405 38.053 38.487 -0.048 0.000 0.993 323 N HN 0.322 nan 8.380 nan 0.000 0.426 324 A N 1.383 124.124 122.820 -0.132 0.000 1.902 324 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 324 A C 2.108 179.421 177.584 -0.452 0.000 1.181 324 A CA 1.327 53.257 52.037 -0.178 0.000 0.623 324 A CB -0.622 18.339 19.000 -0.066 0.000 0.818 324 A HN 0.356 nan 8.150 nan 0.000 0.443 325 Q N -0.727 118.739 119.800 -0.556 0.000 2.291 325 Q HA -0.072 4.268 4.340 -0.000 0.000 0.205 325 Q C 1.355 177.108 176.000 -0.412 0.000 0.970 325 Q CA 1.265 56.630 55.803 -0.729 0.000 0.876 325 Q CB -0.074 28.366 28.738 -0.497 0.000 0.935 325 Q HN 0.604 nan 8.270 nan 0.000 0.455 326 K N -0.124 120.117 120.400 -0.266 0.000 2.374 326 K HA 0.121 4.441 4.320 -0.000 0.000 0.196 326 K C 0.550 177.062 176.600 -0.147 0.000 1.023 326 K CA -0.068 56.117 56.287 -0.171 0.000 1.103 326 K CB 0.859 33.287 32.500 -0.119 0.000 0.848 326 K HN 0.099 nan 8.250 nan 0.000 0.528 327 G N 0.800 109.497 108.800 -0.171 0.000 2.642 327 G HA2 0.184 4.144 3.960 -0.000 0.000 0.291 327 G HA3 0.184 4.144 3.960 -0.000 0.000 0.291 327 G C -1.309 173.541 174.900 -0.082 0.000 1.345 327 G CA -0.376 44.656 45.100 -0.114 0.000 1.043 327 G HN 0.101 nan 8.290 nan 0.000 0.528 328 E N -0.224 119.955 120.200 -0.034 0.000 2.145 328 E HA 0.357 4.707 4.350 -0.000 0.000 0.262 328 E C -0.461 176.248 176.600 0.183 0.000 0.883 328 E CA -0.723 55.702 56.400 0.040 0.000 0.748 328 E CB 0.859 30.570 29.700 0.018 0.000 1.140 328 E HN 0.239 nan 8.360 nan 0.000 0.417 329 I N 3.776 124.448 120.570 0.170 0.000 2.845 329 I HA -0.118 4.052 4.170 -0.000 0.000 0.296 329 I C 0.906 177.250 176.117 0.379 0.000 1.216 329 I CA 0.898 62.339 61.300 0.236 0.000 1.438 329 I CB 0.181 38.270 38.000 0.148 0.000 1.342 329 I HN 0.577 nan 8.210 nan 0.000 0.577 330 M N 8.605 128.487 119.600 0.470 0.000 2.156 330 M HA 0.309 4.789 4.480 -0.000 0.000 0.345 330 M C -2.372 174.068 176.300 0.233 0.000 1.398 330 M CA -1.503 54.013 55.300 0.360 0.000 1.148 330 M CB 0.577 33.382 32.600 0.340 0.000 1.663 330 M HN 0.230 nan 8.290 nan 0.000 0.464 331 P HA 0.006 nan 4.420 nan 0.000 0.262 331 P C -0.599 176.617 177.300 -0.139 0.000 1.182 331 P CA 0.190 63.165 63.100 -0.208 0.000 0.761 331 P CB 0.194 31.475 31.700 -0.699 0.000 0.795 332 N N 3.326 122.033 118.700 0.012 0.000 2.375 332 N HA 0.031 4.771 4.740 -0.000 0.000 0.220 332 N C 0.014 175.541 175.510 0.028 0.000 1.170 332 N CA -0.106 52.942 53.050 -0.003 0.000 0.833 332 N CB -0.694 37.856 38.487 0.105 0.000 1.069 332 N HN 0.403 nan 8.380 nan 0.000 0.479 333 I N -4.240 116.305 120.570 -0.042 0.000 2.404 333 I HA 0.463 4.633 4.170 -0.000 0.000 0.293 333 I C -1.791 174.296 176.117 -0.050 0.000 0.992 333 I CA -2.458 58.833 61.300 -0.015 0.000 1.149 333 I CB 1.950 39.888 38.000 -0.104 0.000 1.315 333 I HN -0.356 nan 8.210 nan 0.000 0.446 334 P HA -0.288 nan 4.420 nan 0.000 0.226 334 P C 1.101 178.388 177.300 -0.022 0.000 1.154 334 P CA 1.848 64.939 63.100 -0.015 0.000 0.901 334 P CB 0.060 31.758 31.700 -0.003 0.000 0.788 335 Q N -2.627 117.136 119.800 -0.062 0.000 2.436 335 Q HA -0.008 4.332 4.340 -0.000 0.000 0.209 335 Q C 1.983 178.066 176.000 0.138 0.000 0.965 335 Q CA 0.750 56.543 55.803 -0.017 0.000 0.910 335 Q CB -0.727 27.909 28.738 -0.171 0.000 0.980 335 Q HN 0.207 nan 8.270 nan 0.000 0.491 336 M N 0.051 119.703 119.600 0.087 0.000 2.279 336 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 336 M C 1.692 177.940 176.300 -0.086 0.000 1.062 336 M CA 1.476 56.772 55.300 -0.006 0.000 1.099 336 M CB -0.190 32.307 32.600 -0.172 0.000 1.394 336 M HN 0.241 nan 8.290 nan 0.000 0.426 337 S N -0.582 115.158 115.700 0.067 0.000 2.428 337 S HA 0.072 4.542 4.470 -0.000 0.000 0.230 337 S C 2.085 176.739 174.600 0.089 0.000 1.014 337 S CA 0.691 58.991 58.200 0.167 0.000 0.957 337 S CB -0.865 62.382 63.200 0.078 0.000 0.784 337 S HN 0.509 nan 8.310 nan 0.000 0.499 338 A N 1.313 124.168 122.820 0.058 0.000 1.933 338 A HA 0.080 4.400 4.320 -0.000 0.000 0.218 338 A C 1.914 179.572 177.584 0.124 0.000 1.175 338 A CA 1.300 53.384 52.037 0.079 0.000 0.628 338 A CB -1.096 17.962 19.000 0.097 0.000 0.814 338 A HN 0.601 nan 8.150 nan 0.000 0.444 339 F N -0.769 119.122 119.950 -0.099 0.000 2.102 339 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 339 F C 2.064 177.739 175.800 -0.209 0.000 1.105 339 F CA 1.890 59.715 58.000 -0.292 0.000 1.239 339 F CB -0.394 38.199 39.000 -0.679 0.000 0.991 339 F HN 0.422 nan 8.300 nan 0.000 0.474 340 W N -1.232 120.135 121.300 0.112 0.000 2.335 340 W HA -0.271 4.389 4.660 -0.000 0.000 0.311 340 W C 2.419 178.972 176.519 0.057 0.000 1.213 340 W CA 1.061 58.433 57.345 0.045 0.000 1.274 340 W CB -1.003 28.522 29.460 0.109 0.000 1.148 340 W HN 0.024 nan 8.180 nan 0.000 0.498 341 Y N 0.298 120.697 120.300 0.165 0.000 2.128 341 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 341 Y C 2.431 178.334 175.900 0.005 0.000 1.154 341 Y CA 1.651 59.800 58.100 0.081 0.000 1.149 341 Y CB -1.321 37.182 38.460 0.072 0.000 0.976 341 Y HN -0.057 nan 8.280 nan 0.000 0.505 342 A N -0.907 121.973 122.820 0.101 0.000 1.855 342 A HA -0.135 4.184 4.320 -0.000 0.000 0.215 342 A C 2.422 179.945 177.584 -0.103 0.000 1.191 342 A CA 2.013 54.038 52.037 -0.020 0.000 0.613 342 A CB -1.233 17.728 19.000 -0.066 0.000 0.829 342 A HN 0.222 nan 8.150 nan 0.000 0.442 343 V N 0.310 120.072 119.914 -0.253 0.000 2.515 343 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 343 V C 2.616 178.682 176.094 -0.046 0.000 1.058 343 V CA 2.136 64.279 62.300 -0.260 0.000 1.064 343 V CB -0.910 30.542 31.823 -0.619 0.000 0.675 343 V HN 0.669 nan 8.190 nan 0.000 0.461 344 R N 0.241 120.749 120.500 0.012 0.000 2.080 344 R HA -0.188 4.152 4.340 -0.000 0.000 0.236 344 R C 2.318 178.622 176.300 0.007 0.000 1.137 344 R CA 2.320 58.450 56.100 0.049 0.000 0.943 344 R CB -0.573 29.750 30.300 0.038 0.000 0.846 344 R HN 0.500 nan 8.270 nan 0.000 0.431 345 T N 0.761 115.300 114.554 -0.025 0.000 2.821 345 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 345 T C 1.835 176.526 174.700 -0.015 0.000 1.046 345 T CA 1.145 63.227 62.100 -0.030 0.000 1.139 345 T CB -0.294 68.550 68.868 -0.040 0.000 0.871 345 T HN 0.480 nan 8.240 nan 0.000 0.454 346 A N 1.116 123.927 122.820 -0.016 0.000 1.892 346 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 346 A C 2.569 180.158 177.584 0.008 0.000 1.188 346 A CA 1.753 53.785 52.037 -0.009 0.000 0.631 346 A CB -1.036 17.952 19.000 -0.020 0.000 0.822 346 A HN 0.376 nan 8.150 nan 0.000 0.447 347 V N -0.466 119.463 119.914 0.026 0.000 2.407 347 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 347 V C 2.362 178.469 176.094 0.022 0.000 1.041 347 V CA 1.668 63.992 62.300 0.041 0.000 1.040 347 V CB -0.765 31.110 31.823 0.087 0.000 0.671 347 V HN 0.475 nan 8.190 nan 0.000 0.455 348 I N 1.134 121.713 120.570 0.016 0.000 2.151 348 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 348 I C 2.264 178.377 176.117 -0.007 0.000 1.080 348 I CA 1.742 63.042 61.300 0.000 0.000 1.339 348 I CB -0.822 37.173 38.000 -0.009 0.000 1.039 348 I HN 0.307 nan 8.210 nan 0.000 0.409 349 N N 0.501 119.197 118.700 -0.007 0.000 2.084 349 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 349 N C 1.919 177.425 175.510 -0.007 0.000 1.030 349 N CA 1.628 54.673 53.050 -0.008 0.000 0.849 349 N CB -0.612 37.870 38.487 -0.008 0.000 1.012 349 N HN 0.426 nan 8.380 nan 0.000 0.423 350 A N 0.685 123.503 122.820 -0.004 0.000 1.883 350 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 350 A C 2.300 179.878 177.584 -0.011 0.000 1.186 350 A CA 2.188 54.222 52.037 -0.005 0.000 0.624 350 A CB -0.977 18.023 19.000 0.000 0.000 0.822 350 A HN 0.336 nan 8.150 nan 0.000 0.444 351 A N -0.023 122.790 122.820 -0.012 0.000 1.929 351 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 351 A C 2.343 179.913 177.584 -0.023 0.000 1.176 351 A CA 1.963 53.988 52.037 -0.020 0.000 0.628 351 A CB -0.789 18.198 19.000 -0.022 0.000 0.816 351 A HN 0.991 nan 8.150 nan 0.000 0.444 352 S N -2.046 113.642 115.700 -0.020 0.000 2.603 352 S HA 0.366 4.836 4.470 -0.000 0.000 0.220 352 S C 1.498 176.087 174.600 -0.019 0.000 0.967 352 S CA 1.076 59.264 58.200 -0.021 0.000 0.920 352 S CB -0.136 63.052 63.200 -0.019 0.000 0.773 352 S HN 1.830 nan 8.310 nan 0.000 0.529 353 G N 2.187 110.977 108.800 -0.018 0.000 2.268 353 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.240 353 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.240 353 G C 0.923 175.816 174.900 -0.012 0.000 1.010 353 G CA 0.311 45.401 45.100 -0.016 0.000 0.618 353 G HN 0.513 nan 8.290 nan 0.000 0.516 354 R N 0.657 121.150 120.500 -0.012 0.000 2.204 354 R HA -0.059 4.281 4.340 -0.000 0.000 0.253 354 R C 0.870 177.166 176.300 -0.007 0.000 1.172 354 R CA 2.084 58.178 56.100 -0.009 0.000 0.994 354 R CB -0.084 30.210 30.300 -0.010 0.000 0.874 354 R HN 0.584 nan 8.270 nan 0.000 0.462 355 Q N -0.999 118.797 119.800 -0.007 0.000 2.418 355 Q HA 0.152 4.492 4.340 -0.000 0.000 0.282 355 Q C -1.088 174.910 176.000 -0.004 0.000 1.044 355 Q CA -0.541 55.260 55.803 -0.004 0.000 0.813 355 Q CB 2.348 31.084 28.738 -0.003 0.000 1.428 355 Q HN 0.195 nan 8.270 nan 0.000 0.402 356 T N -2.272 112.281 114.554 -0.002 0.000 2.860 356 T HA 0.147 4.497 4.350 -0.000 0.000 0.299 356 T C 1.356 176.056 174.700 0.000 0.000 1.045 356 T CA -0.549 61.551 62.100 -0.001 0.000 1.071 356 T CB 0.662 69.531 68.868 0.002 0.000 0.985 356 T HN 0.338 nan 8.240 nan 0.000 0.537 357 V N 1.710 121.624 119.914 0.001 0.000 2.250 357 V HA -0.213 3.907 4.120 -0.000 0.000 0.250 357 V C 2.691 178.788 176.094 0.004 0.000 1.060 357 V CA 2.381 64.683 62.300 0.002 0.000 1.030 357 V CB -0.781 31.044 31.823 0.003 0.000 0.643 357 V HN 0.955 nan 8.190 nan 0.000 0.445 358 D N -0.227 120.177 120.400 0.007 0.000 2.116 358 D HA -0.206 4.434 4.640 -0.000 0.000 0.193 358 D C 2.215 178.520 176.300 0.007 0.000 0.998 358 D CA 1.946 55.951 54.000 0.008 0.000 0.836 358 D CB -0.159 40.647 40.800 0.010 0.000 0.951 358 D HN 0.796 nan 8.370 nan 0.000 0.449 359 E N 0.970 121.174 120.200 0.006 0.000 2.072 359 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 359 E C 2.198 178.800 176.600 0.005 0.000 0.982 359 E CA 0.964 57.367 56.400 0.006 0.000 0.803 359 E CB -0.223 29.480 29.700 0.005 0.000 0.755 359 E HN 0.131 nan 8.360 nan 0.000 0.453 360 A N 2.029 124.851 122.820 0.003 0.000 1.908 360 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 360 A C 2.313 179.898 177.584 0.001 0.000 1.181 360 A CA 1.252 53.290 52.037 0.001 0.000 0.627 360 A CB -0.675 18.325 19.000 0.001 0.000 0.818 360 A HN 0.244 nan 8.150 nan 0.000 0.445 361 L N -1.153 120.072 121.223 0.004 0.000 2.179 361 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 361 L C 2.610 179.483 176.870 0.005 0.000 1.096 361 L CA 1.271 56.114 54.840 0.005 0.000 0.779 361 L CB -0.359 41.704 42.059 0.007 0.000 0.922 361 L HN 0.424 nan 8.230 nan 0.000 0.443 362 K N 0.291 120.696 120.400 0.008 0.000 2.097 362 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 362 K C 1.441 178.048 176.600 0.012 0.000 1.049 362 K CA 1.532 57.825 56.287 0.011 0.000 0.933 362 K CB 0.061 32.569 32.500 0.012 0.000 0.717 362 K HN 0.253 nan 8.250 nan 0.000 0.442 363 D N 0.457 120.862 120.400 0.008 0.000 2.219 363 D HA -0.102 4.538 4.640 -0.000 0.000 0.205 363 D C 1.693 177.996 176.300 0.006 0.000 0.970 363 D CA 0.961 54.966 54.000 0.009 0.000 0.851 363 D CB -0.110 40.694 40.800 0.006 0.000 0.943 363 D HN 0.280 nan 8.370 nan 0.000 0.488 364 A N 0.777 123.595 122.820 -0.005 0.000 1.948 364 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 364 A C 2.165 179.750 177.584 0.002 0.000 1.177 364 A CA 1.820 53.844 52.037 -0.021 0.000 0.636 364 A CB -0.640 18.329 19.000 -0.052 0.000 0.815 364 A HN 0.126 nan 8.150 nan 0.000 0.449 365 Q N -0.870 118.940 119.800 0.017 0.000 2.096 365 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 365 Q C 2.147 178.173 176.000 0.044 0.000 0.982 365 Q CA 2.417 58.242 55.803 0.037 0.000 0.850 365 Q CB -0.552 28.207 28.738 0.036 0.000 0.901 365 Q HN 0.651 nan 8.270 nan 0.000 0.422 366 T N -0.494 114.081 114.554 0.034 0.000 2.770 366 T HA 0.001 4.351 4.350 -0.000 0.000 0.258 366 T C 1.637 176.360 174.700 0.039 0.000 1.039 366 T CA 0.888 63.009 62.100 0.036 0.000 1.143 366 T CB -0.078 68.807 68.868 0.028 0.000 0.866 366 T HN 0.224 nan 8.240 nan 0.000 0.428 367 R N 0.380 120.899 120.500 0.033 0.000 2.148 367 R HA 0.104 4.444 4.340 -0.000 0.000 0.227 367 R C 2.350 178.682 176.300 0.053 0.000 1.103 367 R CA 0.768 56.892 56.100 0.039 0.000 0.983 367 R CB -0.469 29.848 30.300 0.028 0.000 0.874 367 R HN 0.404 nan 8.270 nan 0.000 0.451 368 I N 0.546 121.147 120.570 0.052 0.000 2.423 368 I HA -0.279 3.891 4.170 -0.000 0.000 0.254 368 I C 2.378 178.546 176.117 0.085 0.000 1.151 368 I CA 1.764 63.111 61.300 0.078 0.000 1.421 368 I CB -0.139 37.925 38.000 0.108 0.000 1.079 368 I HN 0.307 nan 8.210 nan 0.000 0.431 369 T N -2.711 111.886 114.554 0.071 0.000 3.037 369 T HA 0.222 4.572 4.350 -0.000 0.000 0.252 369 T C 1.883 176.613 174.700 0.050 0.000 1.073 369 T CA 0.456 62.594 62.100 0.063 0.000 1.091 369 T CB 0.073 68.977 68.868 0.059 0.000 0.935 369 T HN 0.221 nan 8.240 nan 0.000 0.488 370 A N 2.213 125.063 122.820 0.050 0.000 1.908 370 A HA 0.280 4.600 4.320 -0.000 0.000 0.218 370 A C 2.795 180.404 177.584 0.042 0.000 1.181 370 A CA 2.045 54.109 52.037 0.044 0.000 0.627 370 A CB -1.612 17.416 19.000 0.047 0.000 0.818 370 A HN 0.841 nan 8.150 nan 0.000 0.445 371 A N 1.078 123.926 122.820 0.046 0.000 1.901 371 A HA -0.372 3.948 4.320 -0.000 0.000 0.227 371 A C 2.177 179.775 177.584 0.023 0.000 1.551 371 A CA 3.386 55.442 52.037 0.031 0.000 0.769 371 A CB -0.881 18.133 19.000 0.022 0.000 0.845 371 A HN 0.803 nan 8.150 nan 0.000 0.481 372 R N -1.399 119.116 120.500 0.025 0.000 2.153 372 R HA 0.008 4.348 4.340 -0.000 0.000 0.218 372 R C 1.279 177.592 176.300 0.022 0.000 1.072 372 R CA 1.533 57.645 56.100 0.020 0.000 0.990 372 R CB -0.471 29.840 30.300 0.019 0.000 0.889 372 R HN 0.421 nan 8.270 nan 0.000 0.452 373 D N 0.808 121.224 120.400 0.027 0.000 2.149 373 D HA -0.028 4.612 4.640 -0.000 0.000 0.201 373 D C 2.005 178.319 176.300 0.023 0.000 0.972 373 D CA 1.593 55.608 54.000 0.026 0.000 0.835 373 D CB -0.507 40.310 40.800 0.029 0.000 0.966 373 D HN 0.451 nan 8.370 nan 0.000 0.476 374 G N 1.182 109.996 108.800 0.025 0.000 2.491 374 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 374 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 374 G C 1.587 176.499 174.900 0.020 0.000 1.180 374 G CA 0.754 45.867 45.100 0.023 0.000 0.774 374 G HN 0.261 nan 8.290 nan 0.000 0.562 375 L N 0.423 121.657 121.223 0.018 0.000 2.042 375 L HA 0.070 4.410 4.340 -0.000 0.000 0.210 375 L C 2.767 179.647 176.870 0.016 0.000 1.076 375 L CA 2.004 56.854 54.840 0.016 0.000 0.749 375 L CB -0.564 41.502 42.059 0.013 0.000 0.893 375 L HN 0.194 nan 8.230 nan 0.000 0.432 376 R N -0.947 119.563 120.500 0.017 0.000 2.092 376 R HA -0.073 4.267 4.340 -0.000 0.000 0.231 376 R C 2.250 178.561 176.300 0.018 0.000 1.119 376 R CA 1.288 57.399 56.100 0.017 0.000 0.970 376 R CB -0.406 29.904 30.300 0.017 0.000 0.864 376 R HN 0.523 nan 8.270 nan 0.000 0.440 377 A N 0.199 123.030 122.820 0.019 0.000 1.902 377 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 377 A C 1.205 178.800 177.584 0.019 0.000 1.181 377 A CA 0.856 52.905 52.037 0.019 0.000 0.623 377 A CB -0.448 18.563 19.000 0.018 0.000 0.818 377 A HN 0.137 nan 8.150 nan 0.000 0.443 381 A N 1.701 124.538 122.820 0.029 0.000 1.978 381 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 381 A C 1.949 179.554 177.584 0.034 0.000 1.170 381 A CA 1.717 53.770 52.037 0.027 0.000 0.636 381 A CB -0.478 18.533 19.000 0.019 0.000 0.810 381 A HN 0.104 nan 8.150 nan 0.000 0.448 382 R N -0.410 120.117 120.500 0.045 0.000 2.091 382 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 382 R C 1.781 178.167 176.300 0.144 0.000 1.136 382 R CA 1.707 57.850 56.100 0.071 0.000 0.959 382 R CB -0.248 30.100 30.300 0.080 0.000 0.856 382 R HN 0.559 nan 8.270 nan 0.000 0.437 383 N N -0.069 118.706 118.700 0.126 0.000 2.135 383 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 383 N C 1.850 177.432 175.510 0.119 0.000 1.027 383 N CA 0.958 54.093 53.050 0.142 0.000 0.849 383 N CB -0.357 38.168 38.487 0.065 0.000 1.002 383 N HN 0.003 nan 8.380 nan 0.000 0.425 384 V N 1.826 121.781 119.914 0.069 0.000 2.370 384 V HA -0.283 3.837 4.120 -0.000 0.000 0.252 384 V C 2.588 178.708 176.094 0.043 0.000 1.068 384 V CA 2.353 64.682 62.300 0.048 0.000 1.061 384 V CB -1.153 30.689 31.823 0.031 0.000 0.656 384 V HN 0.572 nan 8.190 nan 0.000 0.455 385 T N -3.138 111.433 114.554 0.028 0.000 2.777 385 T HA -0.248 4.101 4.350 -0.000 0.000 0.266 385 T C 1.811 176.492 174.700 -0.032 0.000 1.040 385 T CA 1.510 63.597 62.100 -0.021 0.000 1.141 385 T CB -0.590 68.234 68.868 -0.072 0.000 0.868 385 T HN 0.557 nan 8.240 nan 0.000 0.444 386 H N 0.916 119.989 119.070 0.006 0.000 2.319 386 H HA -0.038 4.518 4.556 -0.000 0.000 0.297 386 H C 2.351 177.682 175.328 0.006 0.000 1.097 386 H CA 1.912 57.964 56.048 0.005 0.000 1.285 386 H CB -0.404 29.360 29.762 0.004 0.000 1.368 386 H HN 0.316 nan 8.280 nan 0.000 0.495 387 L N 1.159 122.460 121.223 0.130 0.000 2.017 387 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 387 L C 2.453 179.350 176.870 0.046 0.000 1.073 387 L CA 1.359 56.242 54.840 0.071 0.000 0.745 387 L CB -0.905 41.185 42.059 0.052 0.000 0.894 387 L HN 0.230 nan 8.230 nan 0.000 0.432 388 L N -1.245 119.998 121.223 0.034 0.000 2.291 388 L HA -0.153 4.187 4.340 -0.000 0.000 0.214 388 L C 2.393 179.272 176.870 0.015 0.000 1.120 388 L CA 1.229 56.081 54.840 0.020 0.000 0.799 388 L CB -0.247 41.819 42.059 0.013 0.000 0.925 388 L HN 0.485 nan 8.230 nan 0.000 0.446 389 Q N -0.854 118.952 119.800 0.010 0.000 2.123 389 Q HA -0.181 4.159 4.340 -0.000 0.000 0.199 389 Q C 2.243 178.256 176.000 0.023 0.000 0.966 389 Q CA 1.316 57.123 55.803 0.005 0.000 0.845 389 Q CB 0.094 28.820 28.738 -0.020 0.000 0.907 389 Q HN 0.572 nan 8.270 nan 0.000 0.439 390 Q N 0.381 120.202 119.800 0.035 0.000 2.050 390 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 390 Q C 1.827 177.842 176.000 0.026 0.000 0.980 390 Q CA 1.532 57.356 55.803 0.034 0.000 0.840 390 Q CB -0.129 28.632 28.738 0.038 0.000 0.898 390 Q HN 0.514 nan 8.270 nan 0.000 0.424 391 E N 0.531 120.745 120.200 0.024 0.000 2.160 391 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 391 E C 2.161 178.775 176.600 0.024 0.000 0.991 391 E CA 0.616 57.028 56.400 0.019 0.000 0.810 391 E CB -0.080 29.630 29.700 0.017 0.000 0.742 391 E HN 0.267 nan 8.360 nan 0.000 0.466 392 L N 0.468 121.708 121.223 0.028 0.000 2.093 392 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 392 L C 2.472 179.367 176.870 0.043 0.000 1.085 392 L CA 1.162 56.025 54.840 0.038 0.000 0.755 392 L CB -0.645 41.433 42.059 0.031 0.000 0.904 392 L HN 0.208 nan 8.230 nan 0.000 0.435 393 T N -0.847 113.727 114.554 0.033 0.000 2.652 393 T HA -0.262 4.088 4.350 -0.000 0.000 0.267 393 T C 1.736 176.455 174.700 0.032 0.000 1.039 393 T CA 1.716 63.835 62.100 0.033 0.000 1.153 393 T CB -0.179 68.705 68.868 0.026 0.000 0.863 393 T HN 0.219 nan 8.240 nan 0.000 0.428 394 E N 1.243 121.456 120.200 0.022 0.000 2.070 394 E HA -0.136 4.213 4.350 -0.000 0.000 0.197 394 E C 2.239 178.840 176.600 0.002 0.000 1.004 394 E CA 1.521 57.925 56.400 0.008 0.000 0.805 394 E CB -0.592 29.108 29.700 -0.000 0.000 0.744 394 E HN 0.470 nan 8.360 nan 0.000 0.451 395 A N 0.229 123.059 122.820 0.017 0.000 1.902 395 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 395 A C 2.217 179.867 177.584 0.110 0.000 1.181 395 A CA 1.849 53.899 52.037 0.022 0.000 0.623 395 A CB -0.750 18.298 19.000 0.079 0.000 0.818 395 A HN 0.421 nan 8.150 nan 0.000 0.443 396 Q N 0.424 120.303 119.800 0.131 0.000 2.045 396 Q HA -0.273 4.067 4.340 -0.000 0.000 0.206 396 Q C 2.022 178.100 176.000 0.129 0.000 0.991 396 Q CA 2.527 58.422 55.803 0.154 0.000 0.851 396 Q CB -0.224 28.567 28.738 0.089 0.000 0.911 396 Q HN 0.792 nan 8.270 nan 0.000 0.418 397 K N -1.244 119.195 120.400 0.066 0.000 2.217 397 K HA -0.008 4.312 4.320 -0.000 0.000 0.202 397 K C 2.009 178.619 176.600 0.017 0.000 1.051 397 K CA 1.136 57.449 56.287 0.043 0.000 0.952 397 K CB -0.408 32.106 32.500 0.023 0.000 0.736 397 K HN 0.280 nan 8.250 nan 0.000 0.453 398 G N 1.322 110.104 108.800 -0.030 0.000 2.469 398 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 398 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 398 G C 1.052 175.853 174.900 -0.165 0.000 1.136 398 G CA 0.633 45.652 45.100 -0.136 0.000 0.759 398 G HN 0.219 nan 8.290 nan 0.000 0.562 399 F N 0.536 120.486 119.950 -0.000 0.000 2.234 399 F HA 0.109 4.636 4.527 -0.000 0.000 0.296 399 F C 3.036 178.836 175.800 -0.001 0.000 1.089 399 F CA 1.134 59.133 58.000 -0.001 0.000 1.343 399 F CB -0.303 38.697 39.000 -0.001 0.000 1.040 399 F HN 0.146 nan 8.300 nan 0.000 0.498 400 Q N -0.029 119.876 119.800 0.175 0.000 2.119 400 Q HA -0.176 4.164 4.340 -0.000 0.000 0.201 400 Q C 1.714 177.754 176.000 0.066 0.000 0.972 400 Q CA 1.564 57.428 55.803 0.101 0.000 0.847 400 Q CB -0.198 28.582 28.738 0.071 0.000 0.903 400 Q HN 0.250 nan 8.270 nan 0.000 0.433 401 D N -0.110 120.316 120.400 0.044 0.000 2.088 401 D HA -0.157 4.483 4.640 -0.000 0.000 0.191 401 D C 1.902 178.213 176.300 0.018 0.000 0.992 401 D CA 1.090 55.100 54.000 0.018 0.000 0.831 401 D CB -0.392 40.404 40.800 -0.008 0.000 0.973 401 D HN 0.003 nan 8.370 nan 0.000 0.447 402 V N 0.757 120.679 119.914 0.014 0.000 2.392 402 V HA -0.235 3.885 4.120 -0.000 0.000 0.249 402 V C 2.372 178.492 176.094 0.043 0.000 1.059 402 V CA 1.802 64.112 62.300 0.017 0.000 1.051 402 V CB -0.346 31.479 31.823 0.003 0.000 0.658 402 V HN 0.256 nan 8.190 nan 0.000 0.455 403 E N -0.511 119.732 120.200 0.071 0.000 2.106 403 E HA -0.177 4.172 4.350 -0.000 0.000 0.192 403 E C 2.266 178.885 176.600 0.031 0.000 0.984 403 E CA 1.148 57.583 56.400 0.057 0.000 0.806 403 E CB -0.142 29.599 29.700 0.069 0.000 0.750 403 E HN 0.608 nan 8.360 nan 0.000 0.458 404 A N 1.538 124.378 122.820 0.032 0.000 1.873 404 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 404 A C 2.069 179.663 177.584 0.017 0.000 1.186 404 A CA 1.593 53.645 52.037 0.026 0.000 0.616 404 A CB -0.540 18.476 19.000 0.028 0.000 0.823 404 A HN 0.421 nan 8.150 nan 0.000 0.442 405 Q N -0.745 119.062 119.800 0.012 0.000 2.482 405 Q HA 0.274 4.614 4.340 -0.000 0.000 0.209 405 Q C 1.663 177.658 176.000 -0.008 0.000 0.961 405 Q CA 0.806 56.611 55.803 0.004 0.000 0.945 405 Q CB -0.259 28.481 28.738 0.002 0.000 1.012 405 Q HN 0.501 nan 8.270 nan 0.000 0.515 406 A N 1.601 124.415 122.820 -0.011 0.000 1.897 406 A HA 0.113 4.433 4.320 -0.000 0.000 0.215 406 A C 2.390 179.927 177.584 -0.077 0.000 1.181 406 A CA 1.255 53.273 52.037 -0.031 0.000 0.620 406 A CB -0.651 18.337 19.000 -0.019 0.000 0.821 406 A HN 0.500 nan 8.150 nan 0.000 0.443 407 A N -0.643 122.130 122.820 -0.078 0.000 1.865 407 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 407 A C 2.316 179.816 177.584 -0.140 0.000 1.191 407 A CA 2.436 54.377 52.037 -0.160 0.000 0.623 407 A CB -1.482 17.500 19.000 -0.030 0.000 0.826 407 A HN 0.404 nan 8.150 nan 0.000 0.444 408 T N 0.422 114.977 114.554 0.001 0.000 2.665 408 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 408 T C 2.201 176.908 174.700 0.011 0.000 1.035 408 T CA 2.013 64.143 62.100 0.049 0.000 1.151 408 T CB -0.592 68.302 68.868 0.043 0.000 0.862 408 T HN 0.643 nan 8.240 nan 0.000 0.438 409 A N 2.411 125.217 122.820 -0.023 0.000 1.883 409 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 409 A C 2.282 179.838 177.584 -0.045 0.000 1.186 409 A CA 1.737 53.760 52.037 -0.025 0.000 0.624 409 A CB -0.718 18.267 19.000 -0.026 0.000 0.822 409 A HN 0.420 nan 8.150 nan 0.000 0.444 410 N N -0.515 118.115 118.700 -0.117 0.000 2.120 410 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 410 N C 1.560 177.011 175.510 -0.098 0.000 1.024 410 N CA 1.862 54.823 53.050 -0.148 0.000 0.852 410 N CB -0.676 37.657 38.487 -0.256 0.000 1.003 410 N HN 0.805 nan 8.380 nan 0.000 0.424 411 H N -0.432 118.641 119.070 0.005 0.000 2.363 411 H HA 0.042 4.598 4.556 -0.000 0.000 0.301 411 H C 1.853 177.183 175.328 0.004 0.000 1.074 411 H CA 1.402 57.453 56.048 0.004 0.000 1.354 411 H CB -0.023 29.742 29.762 0.004 0.000 1.397 411 H HN 0.112 nan 8.280 nan 0.000 0.516 412 T N 0.957 115.579 114.554 0.113 0.000 2.788 412 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 412 T C 1.272 175.998 174.700 0.043 0.000 1.044 412 T CA 0.434 62.573 62.100 0.064 0.000 1.139 412 T CB -0.215 68.677 68.868 0.041 0.000 0.867 412 T HN -0.021 nan 8.240 nan 0.000 0.454 419 S N 0.242 115.947 115.700 0.008 0.000 2.383 419 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 419 S C 1.835 176.439 174.600 0.006 0.000 1.030 419 S CA 1.732 59.936 58.200 0.006 0.000 1.002 419 S CB -0.339 62.865 63.200 0.007 0.000 0.829 419 S HN 0.553 nan 8.310 nan 0.000 0.467 420 L N 2.181 123.408 121.223 0.006 0.000 2.079 420 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 420 L C 1.596 178.469 176.870 0.005 0.000 1.081 420 L CA 1.874 56.717 54.840 0.006 0.000 0.752 420 L CB -0.735 41.328 42.059 0.006 0.000 0.896 420 L HN 0.180 nan 8.230 nan 0.000 0.433 421 D N -0.800 119.603 120.400 0.005 0.000 2.137 421 D HA -0.047 4.593 4.640 -0.000 0.000 0.202 421 D C 2.144 178.447 176.300 0.004 0.000 0.970 421 D CA 1.262 55.265 54.000 0.004 0.000 0.837 421 D CB -0.041 40.762 40.800 0.005 0.000 0.981 421 D HN 0.425 nan 8.370 nan 0.000 0.475 422 A N 1.148 123.970 122.820 0.004 0.000 1.841 422 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 422 A C 1.390 178.975 177.584 0.003 0.000 1.199 422 A CA 1.279 53.318 52.037 0.003 0.000 0.621 422 A CB -0.543 18.458 19.000 0.003 0.000 0.835 422 A HN 0.143 nan 8.150 nan 0.000 0.445 423 E N -0.435 119.767 120.200 0.003 0.000 1.865 423 E HA 0.410 4.760 4.350 -0.000 0.000 0.269 423 E C 0.092 176.694 176.600 0.003 0.000 1.177 423 E CA 0.465 56.867 56.400 0.003 0.000 0.932 423 E CB 0.153 29.855 29.700 0.003 0.000 1.066 423 E HN 0.451 nan 8.360 nan 0.000 0.405 424 K N 2.221 122.623 120.400 0.003 0.000 1.531 424 K HA -0.013 4.307 4.320 -0.000 0.000 0.116 424 K C 1.351 177.953 176.600 0.003 0.000 2.527 424 K CA 0.638 56.927 56.287 0.003 0.000 1.110 424 K CB -1.295 31.207 32.500 0.003 0.000 2.807 424 K HN 0.237 nan 8.250 nan 0.000 0.340 425 A N 1.271 124.092 122.820 0.003 0.000 1.872 425 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 425 A C 1.860 179.446 177.584 0.003 0.000 1.187 425 A CA 1.884 53.922 52.037 0.003 0.000 0.614 425 A CB -0.486 18.516 19.000 0.003 0.000 0.826 425 A HN 0.414 nan 8.150 nan 0.000 0.442 426 Q N -0.175 119.627 119.800 0.003 0.000 2.135 426 Q HA -0.067 4.273 4.340 -0.000 0.000 0.204 426 Q C 2.040 178.041 176.000 0.002 0.000 0.981 426 Q CA 1.705 57.510 55.803 0.002 0.000 0.856 426 Q CB -0.685 28.055 28.738 0.002 0.000 0.902 426 Q HN 0.673 nan 8.270 nan 0.000 0.425 427 G N 0.038 108.840 108.800 0.003 0.000 2.587 427 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 427 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 427 G C 1.229 176.130 174.900 0.003 0.000 1.240 427 G CA 0.819 45.920 45.100 0.003 0.000 0.794 427 G HN 0.252 nan 8.290 nan 0.000 0.580 428 Q N 0.253 120.055 119.800 0.003 0.000 2.224 428 Q HA -0.058 4.281 4.340 -0.000 0.000 0.203 428 Q C 2.390 178.392 176.000 0.003 0.000 0.970 428 Q CA 1.346 57.151 55.803 0.003 0.000 0.865 428 Q CB -0.232 28.508 28.738 0.003 0.000 0.922 428 Q HN 0.721 nan 8.270 nan 0.000 0.445 429 K N 1.110 121.512 120.400 0.003 0.000 2.211 429 K HA -0.168 4.152 4.320 -0.000 0.000 0.203 429 K C 1.952 178.554 176.600 0.004 0.000 1.050 429 K CA 1.290 57.579 56.287 0.003 0.000 0.945 429 K CB 0.124 32.626 32.500 0.003 0.000 0.732 429 K HN -0.084 nan 8.250 nan 0.000 0.451 430 K N 0.319 120.721 120.400 0.003 0.000 2.098 430 K HA -0.004 4.316 4.320 -0.000 0.000 0.203 430 K C 1.767 178.369 176.600 0.004 0.000 1.051 430 K CA 0.984 57.273 56.287 0.003 0.000 0.957 430 K CB -0.039 32.463 32.500 0.003 0.000 0.738 430 K HN -0.008 nan 8.250 nan 0.000 0.447 431 V N 2.807 122.723 119.914 0.003 0.000 2.295 431 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 431 V C 2.334 178.431 176.094 0.004 0.000 1.049 431 V CA 2.290 64.592 62.300 0.003 0.000 1.024 431 V CB -0.596 31.229 31.823 0.003 0.000 0.648 431 V HN 0.608 nan 8.190 nan 0.000 0.447 432 E N -0.057 120.146 120.200 0.005 0.000 2.152 432 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 432 E C 1.932 178.536 176.600 0.007 0.000 0.983 432 E CA 1.397 57.800 56.400 0.006 0.000 0.818 432 E CB -0.314 29.390 29.700 0.006 0.000 0.758 432 E HN 0.684 nan 8.360 nan 0.000 0.467 433 E N 1.144 121.348 120.200 0.006 0.000 2.038 433 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 433 E C 2.245 178.849 176.600 0.008 0.000 1.000 433 E CA 1.566 57.971 56.400 0.007 0.000 0.803 433 E CB -0.104 29.599 29.700 0.006 0.000 0.750 433 E HN 0.282 nan 8.360 nan 0.000 0.448 434 L N 0.541 121.768 121.223 0.006 0.000 2.046 434 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 434 L C 2.473 179.347 176.870 0.007 0.000 1.077 434 L CA 1.232 56.075 54.840 0.006 0.000 0.747 434 L CB -0.304 41.757 42.059 0.004 0.000 0.896 434 L HN 0.185 nan 8.230 nan 0.000 0.432 435 E N -0.290 119.914 120.200 0.007 0.000 2.268 435 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 435 E C 2.090 178.698 176.600 0.012 0.000 0.995 435 E CA 0.770 57.174 56.400 0.007 0.000 0.836 435 E CB -0.030 29.674 29.700 0.006 0.000 0.763 435 E HN 0.525 nan 8.360 nan 0.000 0.491 436 G N 0.511 109.320 108.800 0.015 0.000 2.394 436 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.215 436 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.215 436 G C 1.253 176.168 174.900 0.025 0.000 1.165 436 G CA 0.305 45.418 45.100 0.022 0.000 0.784 436 G HN 0.210 nan 8.290 nan 0.000 0.535 437 E N -0.020 120.191 120.200 0.018 0.000 2.153 437 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 437 E C 2.432 179.043 176.600 0.019 0.000 0.988 437 E CA 0.426 56.837 56.400 0.018 0.000 0.811 437 E CB -0.112 29.595 29.700 0.012 0.000 0.746 437 E HN 0.481 nan 8.360 nan 0.000 0.466 438 I N 0.945 121.523 120.570 0.013 0.000 2.142 438 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 438 I C 2.949 179.069 176.117 0.005 0.000 1.078 438 I CA 1.638 62.941 61.300 0.004 0.000 1.343 438 I CB -0.691 37.307 38.000 -0.003 0.000 1.046 438 I HN 0.254 nan 8.210 nan 0.000 0.405 439 T N -2.234 112.332 114.554 0.019 0.000 2.720 439 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 439 T C 1.928 176.695 174.700 0.110 0.000 1.037 439 T CA 2.206 64.326 62.100 0.035 0.000 1.144 439 T CB -0.768 68.149 68.868 0.082 0.000 0.864 439 T HN 0.216 nan 8.240 nan 0.000 0.444 440 T N 1.352 115.969 114.554 0.105 0.000 2.684 440 T HA 0.080 4.430 4.350 -0.000 0.000 0.267 440 T C 1.855 176.608 174.700 0.089 0.000 1.036 440 T CA 1.463 63.631 62.100 0.114 0.000 1.148 440 T CB -0.507 68.397 68.868 0.061 0.000 0.863 440 T HN 0.389 nan 8.240 nan 0.000 0.436 441 L N 0.908 122.157 121.223 0.044 0.000 2.056 441 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 441 L C 2.740 179.615 176.870 0.009 0.000 1.078 441 L CA 1.037 55.892 54.840 0.025 0.000 0.749 441 L CB -0.637 41.428 42.059 0.010 0.000 0.901 441 L HN 0.275 nan 8.230 nan 0.000 0.433 442 N N -0.075 118.609 118.700 -0.027 0.000 2.094 442 N HA -0.239 4.501 4.740 -0.000 0.000 0.191 442 N C 1.780 177.220 175.510 -0.116 0.000 1.023 442 N CA 1.752 54.744 53.050 -0.096 0.000 0.857 442 N CB -0.162 38.223 38.487 -0.169 0.000 1.013 442 N HN 0.498 nan 8.380 nan 0.000 0.426 443 H N 0.307 119.377 119.070 0.000 0.000 2.428 443 H HA 0.091 4.647 4.556 0.000 0.000 0.296 443 H C 2.019 177.347 175.328 0.000 0.000 1.062 443 H CA 0.924 56.972 56.048 0.000 0.000 1.350 443 H CB 0.353 30.115 29.762 0.000 0.000 1.403 443 H HN 0.155 nan 8.280 nan 0.000 0.533 444 K N 0.472 120.937 120.400 0.108 0.000 2.002 444 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 444 K C 2.157 178.780 176.600 0.038 0.000 1.048 444 K CA 1.322 57.645 56.287 0.060 0.000 0.930 444 K CB -0.263 32.261 32.500 0.041 0.000 0.714 444 K HN 0.212 nan 8.250 nan 0.000 0.438 445 L N 1.446 122.682 121.223 0.022 0.000 2.046 445 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 445 L C 2.739 179.614 176.870 0.009 0.000 1.077 445 L CA 1.504 56.349 54.840 0.008 0.000 0.747 445 L CB -0.282 41.774 42.059 -0.005 0.000 0.896 445 L HN 0.242 nan 8.230 nan 0.000 0.432 446 Q N -0.429 119.376 119.800 0.008 0.000 2.112 446 Q HA -0.276 4.064 4.340 -0.000 0.000 0.206 446 Q C 1.600 177.619 176.000 0.030 0.000 0.987 446 Q CA 2.303 58.114 55.803 0.014 0.000 0.858 446 Q CB -0.064 28.683 28.738 0.016 0.000 0.905 446 Q HN 0.601 nan 8.270 nan 0.000 0.420 447 D N -0.424 120.003 120.400 0.044 0.000 2.183 447 D HA -0.042 4.598 4.640 -0.000 0.000 0.203 447 D C 1.555 177.869 176.300 0.023 0.000 0.969 447 D CA 1.140 55.163 54.000 0.037 0.000 0.842 447 D CB -0.099 40.727 40.800 0.043 0.000 0.957 447 D HN 0.387 nan 8.370 nan 0.000 0.484 448 A N 0.025 122.857 122.820 0.020 0.000 1.897 448 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 448 A C 2.360 179.950 177.584 0.010 0.000 1.181 448 A CA 1.311 53.355 52.037 0.013 0.000 0.620 448 A CB -0.490 18.517 19.000 0.011 0.000 0.821 448 A HN 0.129 nan 8.150 nan 0.000 0.443 449 S N -0.579 115.126 115.700 0.009 0.000 2.402 449 S HA 0.032 4.502 4.470 -0.000 0.000 0.229 449 S C 2.135 176.740 174.600 0.007 0.000 1.021 449 S CA 1.073 59.276 58.200 0.006 0.000 0.974 449 S CB -0.294 62.908 63.200 0.003 0.000 0.800 449 S HN 0.735 nan 8.310 nan 0.000 0.484 450 A N 0.664 123.490 122.820 0.011 0.000 2.014 450 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 450 A C 1.924 179.513 177.584 0.009 0.000 1.163 450 A CA 1.472 53.516 52.037 0.011 0.000 0.652 450 A CB -0.421 18.588 19.000 0.016 0.000 0.808 450 A HN 0.621 nan 8.150 nan 0.000 0.449 451 E N 0.087 120.292 120.200 0.009 0.000 2.046 451 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 451 E C 2.051 178.654 176.600 0.006 0.000 0.982 451 E CA 1.493 57.897 56.400 0.007 0.000 0.800 451 E CB -0.187 29.518 29.700 0.007 0.000 0.756 451 E HN 0.491 nan 8.360 nan 0.000 0.449 452 V N -0.601 119.316 119.914 0.005 0.000 2.332 452 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 452 V C 1.851 177.947 176.094 0.003 0.000 1.055 452 V CA 2.168 64.470 62.300 0.004 0.000 1.038 452 V CB -0.768 31.057 31.823 0.003 0.000 0.651 452 V HN 0.200 nan 8.190 nan 0.000 0.450 453 E N 0.178 120.380 120.200 0.004 0.000 2.118 453 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 453 E C 2.448 179.050 176.600 0.003 0.000 0.992 453 E CA 1.618 58.020 56.400 0.003 0.000 0.804 453 E CB -0.184 29.518 29.700 0.004 0.000 0.741 453 E HN 0.604 nan 8.360 nan 0.000 0.458 454 R N 0.296 120.798 120.500 0.004 0.000 2.070 454 R HA -0.088 4.252 4.340 -0.000 0.000 0.233 454 R C 2.440 178.742 176.300 0.003 0.000 1.137 454 R CA 1.113 57.216 56.100 0.004 0.000 0.945 454 R CB -0.170 30.132 30.300 0.004 0.000 0.845 454 R HN 0.161 nan 8.270 nan 0.000 0.430 455 L N -0.236 120.989 121.223 0.003 0.000 2.109 455 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 455 L C 2.492 179.364 176.870 0.002 0.000 1.086 455 L CA 1.199 56.040 54.840 0.003 0.000 0.760 455 L CB -0.389 41.672 42.059 0.003 0.000 0.910 455 L HN 0.179 nan 8.230 nan 0.000 0.437 456 R N -0.376 120.125 120.500 0.002 0.000 2.148 456 R HA -0.013 4.327 4.340 -0.000 0.000 0.227 456 R C 1.131 177.432 176.300 0.002 0.000 1.103 456 R CA 0.463 56.564 56.100 0.002 0.000 0.983 456 R CB 0.048 30.349 30.300 0.002 0.000 0.874 456 R HN 0.352 nan 8.270 nan 0.000 0.451 457 R N 0.000 120.501 120.500 0.002 0.000 2.786 457 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 457 R CA 0.000 56.101 56.100 0.002 0.000 0.921 457 R CB 0.000 30.301 30.300 0.002 0.000 0.687 457 R HN 0.000 nan 8.270 nan 0.000 0.535