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_F 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 0.000 176.596 176.600 -0.007 0.000 1.382 4 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 4 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 5 G N 2.806 111.605 108.800 -0.002 0.000 2.217 5 G HA2 -0.330 3.629 3.960 -0.003 0.000 0.246 5 G HA3 -0.330 3.629 3.960 -0.003 0.000 0.246 5 G C -0.022 174.882 174.900 0.007 0.000 0.990 5 G CA 0.686 45.788 45.100 0.002 0.000 0.627 5 G HN 0.846 nan 8.290 nan 0.000 0.522 6 K N -0.711 119.691 120.400 0.003 0.000 2.509 6 K HA 0.842 5.161 4.320 -0.003 0.000 0.266 6 K C -1.030 175.561 176.600 -0.015 0.000 0.987 6 K CA -1.294 54.995 56.287 0.005 0.000 0.868 6 K CB 1.640 34.141 32.500 0.002 0.000 1.421 6 K HN 0.161 nan 8.250 nan 0.000 0.444 7 L N 2.117 123.319 121.223 -0.036 0.000 2.305 7 L HA 0.492 4.830 4.340 -0.003 0.000 0.284 7 L C -0.885 175.930 176.870 -0.092 0.000 1.013 7 L CA -1.261 53.523 54.840 -0.093 0.000 0.819 7 L CB 1.898 43.839 42.059 -0.197 0.000 1.227 7 L HN 0.514 nan 8.230 nan 0.000 0.417 8 V N 5.961 125.831 119.914 -0.073 0.000 2.435 8 V HA 0.588 4.707 4.120 -0.003 0.000 0.290 8 V C -0.388 175.684 176.094 -0.036 0.000 1.030 8 V CA -0.259 62.025 62.300 -0.028 0.000 0.881 8 V CB 1.686 33.507 31.823 -0.003 0.000 0.983 8 V HN 0.584 nan 8.190 nan 0.000 0.445 9 I N 6.445 127.066 120.570 0.085 0.000 2.545 9 I HA 0.478 4.646 4.170 -0.003 0.000 0.292 9 I C -1.316 175.079 176.117 0.463 0.000 1.040 9 I CA -0.408 61.003 61.300 0.186 0.000 1.068 9 I CB 2.146 40.255 38.000 0.182 0.000 1.251 9 I HN 0.562 nan 8.210 nan 0.000 0.424 10 W N 7.203 128.613 121.300 0.184 0.000 2.475 10 W HA 0.678 5.336 4.660 -0.003 0.000 0.317 10 W C -0.449 176.249 176.519 0.298 0.000 1.046 10 W CA -0.968 56.486 57.345 0.182 0.000 1.215 10 W CB 1.279 30.817 29.460 0.130 0.000 1.335 10 W HN 0.181 nan 8.180 nan 0.000 0.471 11 I N 3.121 123.942 120.570 0.418 0.000 2.865 11 I HA 0.347 4.515 4.170 -0.003 0.000 0.302 11 I C -0.103 176.196 176.117 0.303 0.000 1.140 11 I CA -0.854 60.657 61.300 0.353 0.000 1.021 11 I CB 1.765 39.827 38.000 0.103 0.000 1.233 11 I HN 0.237 nan 8.210 nan 0.000 0.427 12 N N 2.980 121.874 118.700 0.323 0.000 2.444 12 N HA 0.219 4.957 4.740 -0.003 0.000 0.255 12 N C 0.949 176.561 175.510 0.170 0.000 1.255 12 N CA 0.863 54.082 53.050 0.280 0.000 0.933 12 N CB 1.531 40.149 38.487 0.219 0.000 1.143 12 N HN 0.732 nan 8.380 nan 0.000 0.453 13 G N 0.210 109.090 108.800 0.133 0.000 2.509 13 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.218 13 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.218 13 G C 0.553 175.535 174.900 0.137 0.000 1.124 13 G CA 0.878 46.008 45.100 0.052 0.000 0.776 13 G HN 0.809 nan 8.290 nan 0.000 0.547 14 D N -0.393 120.059 120.400 0.086 0.000 2.336 14 D HA 0.105 4.743 4.640 -0.003 0.000 0.228 14 D C 0.676 176.988 176.300 0.021 0.000 1.120 14 D CA 0.029 54.055 54.000 0.043 0.000 0.839 14 D CB 0.204 41.009 40.800 0.008 0.000 0.932 14 D HN 0.009 nan 8.370 nan 0.000 0.509 15 K N -0.360 120.072 120.400 0.052 0.000 2.280 15 K HA 0.584 4.902 4.320 -0.003 0.000 0.234 15 K C 0.625 177.192 176.600 -0.055 0.000 1.028 15 K CA -0.946 55.346 56.287 0.009 0.000 0.882 15 K CB 0.979 33.492 32.500 0.022 0.000 1.194 15 K HN -0.005 nan 8.250 nan 0.000 0.458 16 G N 1.775 110.514 108.800 -0.100 0.000 3.101 16 G HA2 0.165 4.123 3.960 -0.003 0.000 0.272 16 G HA3 0.165 4.123 3.960 -0.003 0.000 0.272 16 G C 0.697 175.493 174.900 -0.173 0.000 0.801 16 G CA -0.209 44.772 45.100 -0.199 0.000 1.978 16 G HN 0.575 nan 8.290 nan 0.000 0.591 17 Y N 0.489 120.733 120.300 -0.092 0.000 2.242 17 Y HA -0.107 4.441 4.550 -0.002 0.000 0.291 17 Y C 2.152 178.036 175.900 -0.028 0.000 1.137 17 Y CA 1.161 59.218 58.100 -0.070 0.000 1.181 17 Y CB -0.560 37.859 38.460 -0.069 0.000 0.989 17 Y HN 0.389 nan 8.280 nan 0.000 0.527 18 N N 0.856 119.440 118.700 -0.193 0.000 2.084 18 N HA -0.086 4.652 4.740 -0.003 0.000 0.190 18 N C 2.270 177.763 175.510 -0.029 0.000 1.030 18 N CA 1.313 54.330 53.050 -0.055 0.000 0.849 18 N CB -0.657 37.747 38.487 -0.137 0.000 1.012 18 N HN 0.522 nan 8.380 nan 0.000 0.423 19 G N 1.419 110.171 108.800 -0.081 0.000 2.513 19 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.219 19 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.219 19 G C 1.445 176.345 174.900 0.000 0.000 1.160 19 G CA 0.823 45.899 45.100 -0.040 0.000 0.767 19 G HN 0.196 nan 8.290 nan 0.000 0.571 20 L N 1.279 122.504 121.223 0.002 0.000 2.093 20 L HA 0.250 4.588 4.340 -0.003 0.000 0.208 20 L C 3.048 179.988 176.870 0.117 0.000 1.085 20 L CA 2.031 56.897 54.840 0.043 0.000 0.755 20 L CB -0.803 41.243 42.059 -0.023 0.000 0.904 20 L HN 0.236 nan 8.230 nan 0.000 0.435 21 A N -0.595 122.289 122.820 0.107 0.000 1.940 21 A HA -0.203 4.116 4.320 -0.003 0.000 0.219 21 A C 2.098 179.754 177.584 0.121 0.000 1.176 21 A CA 1.740 53.849 52.037 0.119 0.000 0.631 21 A CB -0.589 18.483 19.000 0.121 0.000 0.814 21 A HN 0.580 nan 8.150 nan 0.000 0.446 22 E N -0.014 120.244 120.200 0.097 0.000 2.085 22 E HA -0.161 4.187 4.350 -0.003 0.000 0.194 22 E C 2.166 178.848 176.600 0.137 0.000 0.994 22 E CA 1.592 58.048 56.400 0.095 0.000 0.801 22 E CB -0.691 29.045 29.700 0.060 0.000 0.743 22 E HN 0.469 nan 8.360 nan 0.000 0.453 23 V N 1.062 121.068 119.914 0.155 0.000 2.407 23 V HA -0.167 3.951 4.120 -0.003 0.000 0.248 23 V C 2.485 178.800 176.094 0.368 0.000 1.055 23 V CA 1.838 64.268 62.300 0.216 0.000 1.049 23 V CB -1.219 30.690 31.823 0.144 0.000 0.662 23 V HN 0.317 nan 8.190 nan 0.000 0.455 24 G N -0.021 108.991 108.800 0.353 0.000 2.440 24 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.218 24 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.218 24 G C 1.675 176.724 174.900 0.247 0.000 1.154 24 G CA 0.874 46.148 45.100 0.290 0.000 0.767 24 G HN 0.488 nan 8.290 nan 0.000 0.552 25 K N -0.022 120.492 120.400 0.190 0.000 2.148 25 K HA 0.028 4.347 4.320 -0.003 0.000 0.204 25 K C 2.472 179.172 176.600 0.167 0.000 1.050 25 K CA 0.609 56.985 56.287 0.148 0.000 0.942 25 K CB -0.066 32.499 32.500 0.110 0.000 0.724 25 K HN 0.064 nan 8.250 nan 0.000 0.446 26 K N 0.353 120.885 120.400 0.221 0.000 2.097 26 K HA -0.104 4.214 4.320 -0.003 0.000 0.205 26 K C 1.923 178.695 176.600 0.288 0.000 1.050 26 K CA 1.028 57.468 56.287 0.255 0.000 0.938 26 K CB -0.135 32.549 32.500 0.306 0.000 0.718 26 K HN 0.063 nan 8.250 nan 0.000 0.442 27 F N 2.075 122.060 119.950 0.059 0.000 2.163 27 F HA -0.120 4.406 4.527 -0.003 0.000 0.297 27 F C 2.413 178.158 175.800 -0.092 0.000 1.094 27 F CA 1.479 59.350 58.000 -0.215 0.000 1.290 27 F CB -0.106 38.813 39.000 -0.135 0.000 1.017 27 F HN 0.124 nan 8.300 nan 0.000 0.483 28 E N 0.311 120.573 120.200 0.103 0.000 2.085 28 E HA -0.286 4.062 4.350 -0.003 0.000 0.194 28 E C 2.341 178.921 176.600 -0.034 0.000 0.994 28 E CA 1.391 57.801 56.400 0.016 0.000 0.801 28 E CB -0.206 29.535 29.700 0.068 0.000 0.743 28 E HN 0.384 nan 8.360 nan 0.000 0.453 29 K N 0.241 120.646 120.400 0.008 0.000 2.002 29 K HA -0.179 4.140 4.320 -0.003 0.000 0.209 29 K C 1.559 178.142 176.600 -0.029 0.000 1.048 29 K CA 1.930 58.222 56.287 0.008 0.000 0.930 29 K CB -0.033 32.497 32.500 0.050 0.000 0.714 29 K HN 0.053 nan 8.250 nan 0.000 0.438 30 D N -0.573 119.802 120.400 -0.041 0.000 2.224 30 D HA -0.084 4.554 4.640 -0.003 0.000 0.205 30 D C 1.399 177.611 176.300 -0.146 0.000 0.965 30 D CA 1.571 55.546 54.000 -0.042 0.000 0.852 30 D CB 0.233 41.087 40.800 0.090 0.000 0.947 30 D HN 0.474 nan 8.370 nan 0.000 0.494 31 T N -5.240 109.135 114.554 -0.298 0.000 3.004 31 T HA 0.409 4.757 4.350 -0.003 0.000 0.266 31 T C 1.631 176.210 174.700 -0.201 0.000 0.986 31 T CA 0.316 62.235 62.100 -0.302 0.000 0.902 31 T CB 1.005 69.546 68.868 -0.546 0.000 1.118 31 T HN 0.115 nan 8.240 nan 0.000 0.522 32 G N 2.029 110.734 108.800 -0.157 0.000 2.179 32 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.260 32 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.260 32 G C 0.033 174.891 174.900 -0.071 0.000 0.977 32 G CA 0.025 45.073 45.100 -0.086 0.000 0.641 32 G HN 0.569 nan 8.290 nan 0.000 0.533 33 I N 1.447 121.953 120.570 -0.107 0.000 2.322 33 I HA 0.232 4.400 4.170 -0.003 0.000 0.292 33 I C 0.878 177.014 176.117 0.031 0.000 1.060 33 I CA -0.521 60.762 61.300 -0.029 0.000 1.309 33 I CB 1.145 39.149 38.000 0.006 0.000 1.415 33 I HN 0.063 nan 8.210 nan 0.000 0.492 34 K N 5.689 126.105 120.400 0.026 0.000 2.379 34 K HA 0.314 4.632 4.320 -0.003 0.000 0.284 34 K C -0.934 175.685 176.600 0.032 0.000 1.044 34 K CA -0.232 56.075 56.287 0.034 0.000 0.974 34 K CB 0.893 33.407 32.500 0.022 0.000 0.962 34 K HN 0.340 nan 8.250 nan 0.000 0.474 35 V N 4.081 124.013 119.914 0.030 0.000 2.417 35 V HA 0.224 4.342 4.120 -0.003 0.000 0.291 35 V C -0.336 175.752 176.094 -0.011 0.000 1.024 35 V CA -0.662 61.615 62.300 -0.038 0.000 0.861 35 V CB 1.816 33.562 31.823 -0.129 0.000 0.985 35 V HN 0.817 nan 8.190 nan 0.000 0.436 36 T N 4.386 118.935 114.554 -0.007 0.000 2.797 36 T HA 0.639 4.987 4.350 -0.003 0.000 0.279 36 T C -0.392 174.345 174.700 0.062 0.000 0.991 36 T CA -0.490 61.632 62.100 0.037 0.000 0.979 36 T CB 1.743 70.640 68.868 0.049 0.000 0.943 36 T HN 0.317 nan 8.240 nan 0.000 0.444 37 V N 3.224 123.194 119.914 0.093 0.000 2.459 37 V HA 0.522 4.641 4.120 -0.003 0.000 0.295 37 V C -0.087 176.092 176.094 0.142 0.000 1.029 37 V CA -0.745 61.636 62.300 0.136 0.000 0.874 37 V CB 1.655 33.561 31.823 0.138 0.000 0.985 37 V HN 0.874 nan 8.190 nan 0.000 0.438 38 E N 2.728 123.030 120.200 0.171 0.000 2.343 38 E HA 0.532 4.880 4.350 -0.003 0.000 0.270 38 E C -1.172 175.388 176.600 -0.067 0.000 0.895 38 E CA -0.740 55.659 56.400 -0.002 0.000 0.767 38 E CB 2.007 31.676 29.700 -0.051 0.000 1.248 38 E HN 0.918 nan 8.360 nan 0.000 0.440 39 H N 0.594 119.471 119.070 -0.322 0.000 2.448 39 H HA 0.358 4.912 4.556 -0.003 0.000 0.237 39 H C -2.701 172.423 175.328 -0.340 0.000 1.391 39 H CA -2.183 53.672 56.048 -0.321 0.000 1.477 39 H CB -0.219 29.300 29.762 -0.404 0.000 1.520 39 H HN 0.262 nan 8.280 nan 0.000 0.502 40 P HA 0.121 nan 4.420 nan 0.000 0.274 40 P C -0.107 177.010 177.300 -0.304 0.000 1.246 40 P CA -0.346 62.449 63.100 -0.509 0.000 0.795 40 P CB 1.509 32.746 31.700 -0.773 0.000 1.006 41 D N 1.157 121.423 120.400 -0.224 0.000 2.424 41 D HA 0.026 4.664 4.640 -0.003 0.000 0.244 41 D C -0.095 176.144 176.300 -0.102 0.000 1.134 41 D CA 0.157 54.088 54.000 -0.116 0.000 0.881 41 D CB 0.144 40.892 40.800 -0.088 0.000 1.191 41 D HN 0.084 nan 8.370 nan 0.000 0.445 42 K N 2.902 123.280 120.400 -0.037 0.000 4.462 42 K HA -0.178 4.141 4.320 -0.003 0.000 0.278 42 K C 0.860 177.406 176.600 -0.090 0.000 0.789 42 K CA 0.468 56.739 56.287 -0.026 0.000 0.765 42 K CB -1.649 30.844 32.500 -0.012 0.000 1.839 42 K HN 0.565 nan 8.250 nan 0.000 0.418 43 L N -0.504 120.643 121.223 -0.128 0.000 2.341 43 L HA 0.001 4.339 4.340 -0.003 0.000 0.214 43 L C 2.137 178.931 176.870 -0.126 0.000 1.115 43 L CA 0.796 55.557 54.840 -0.132 0.000 0.820 43 L CB -0.209 41.770 42.059 -0.133 0.000 0.944 43 L HN 0.372 nan 8.230 nan 0.000 0.452 44 E N 1.406 121.334 120.200 -0.453 0.000 2.106 44 E HA -0.279 4.069 4.350 -0.003 0.000 0.192 44 E C 1.576 178.116 176.600 -0.101 0.000 0.984 44 E CA 1.786 57.870 56.400 -0.527 0.000 0.806 44 E CB -0.446 28.602 29.700 -1.086 0.000 0.750 44 E HN 0.772 nan 8.360 nan 0.000 0.458 45 E N 0.780 120.933 120.200 -0.078 0.000 2.152 45 E HA -0.049 4.299 4.350 -0.003 0.000 0.192 45 E C 2.097 178.698 176.600 0.001 0.000 0.983 45 E CA 0.665 57.057 56.400 -0.012 0.000 0.818 45 E CB 0.056 29.747 29.700 -0.015 0.000 0.758 45 E HN 0.203 nan 8.360 nan 0.000 0.467 46 K N -0.046 120.367 120.400 0.022 0.000 2.288 46 K HA -0.092 4.227 4.320 -0.003 0.000 0.201 46 K C 1.753 178.440 176.600 0.146 0.000 1.048 46 K CA 0.382 56.715 56.287 0.076 0.000 0.956 46 K CB -0.026 32.519 32.500 0.074 0.000 0.746 46 K HN 0.033 nan 8.250 nan 0.000 0.461 47 F N 2.996 122.931 119.950 -0.025 0.000 2.075 47 F HA -0.108 4.418 4.527 -0.003 0.000 0.297 47 F C -1.220 174.400 175.800 -0.301 0.000 1.113 47 F CA 0.766 58.673 58.000 -0.155 0.000 1.218 47 F CB -0.892 37.903 39.000 -0.342 0.000 0.984 47 F HN -0.003 nan 8.300 nan 0.000 0.472 48 P HA -0.173 nan 4.420 nan 0.000 0.228 48 P C 0.925 178.000 177.300 -0.375 0.000 1.151 48 P CA 1.551 64.324 63.100 -0.545 0.000 0.770 48 P CB -0.193 31.330 31.700 -0.295 0.000 0.786 49 Q N -0.365 119.278 119.800 -0.262 0.000 2.250 49 Q HA -0.014 4.325 4.340 -0.003 0.000 0.200 49 Q C 2.136 178.025 176.000 -0.184 0.000 0.941 49 Q CA 1.111 56.811 55.803 -0.173 0.000 0.872 49 Q CB -0.085 28.599 28.738 -0.091 0.000 0.965 49 Q HN 0.230 nan 8.270 nan 0.000 0.480 50 V N -3.444 116.335 119.914 -0.225 0.000 2.949 50 V HA 0.249 4.367 4.120 -0.003 0.000 0.245 50 V C 2.020 177.925 176.094 -0.315 0.000 1.086 50 V CA 0.891 63.072 62.300 -0.199 0.000 1.097 50 V CB -0.515 31.255 31.823 -0.090 0.000 0.762 50 V HN 0.168 nan 8.190 nan 0.000 0.470 51 A N 1.098 123.590 122.820 -0.546 0.000 1.930 51 A HA 0.210 4.528 4.320 -0.003 0.000 0.217 51 A C 2.289 179.650 177.584 -0.371 0.000 1.175 51 A CA 1.806 53.499 52.037 -0.574 0.000 0.627 51 A CB -0.817 17.556 19.000 -1.046 0.000 0.815 51 A HN 0.926 nan 8.150 nan 0.000 0.443 52 A N -0.337 122.281 122.820 -0.337 0.000 2.235 52 A HA 0.197 4.515 4.320 -0.003 0.000 0.208 52 A C 1.281 178.769 177.584 -0.160 0.000 1.172 52 A CA 1.467 53.370 52.037 -0.224 0.000 0.786 52 A CB -0.715 18.163 19.000 -0.203 0.000 0.804 52 A HN 0.698 nan 8.150 nan 0.000 0.479 53 T N -4.364 110.094 114.554 -0.159 0.000 3.514 53 T HA 0.475 4.823 4.350 -0.003 0.000 0.259 53 T C 0.885 175.515 174.700 -0.116 0.000 1.466 53 T CA 0.249 62.279 62.100 -0.116 0.000 1.562 53 T CB -0.052 68.761 68.868 -0.091 0.000 0.924 53 T HN 1.329 nan 8.240 nan 0.000 0.678 54 G N 1.392 110.116 108.800 -0.127 0.000 2.352 54 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.295 54 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.295 54 G C -0.046 174.783 174.900 -0.117 0.000 0.991 54 G CA 0.693 45.724 45.100 -0.114 0.000 0.796 54 G HN 0.659 nan 8.290 nan 0.000 0.511 55 D N -1.258 119.055 120.400 -0.145 0.000 2.650 55 D HA 0.648 5.287 4.640 -0.003 0.000 0.255 55 D C 1.045 177.223 176.300 -0.203 0.000 1.135 55 D CA 1.022 54.942 54.000 -0.133 0.000 1.099 55 D CB 1.164 41.910 40.800 -0.090 0.000 1.273 55 D HN 1.140 nan 8.370 nan 0.000 0.628 56 G N 0.397 109.084 108.800 -0.189 0.000 2.553 56 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.242 56 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.242 56 G C -2.525 172.049 174.900 -0.543 0.000 1.277 56 G CA -0.380 44.475 45.100 -0.408 0.000 0.910 56 G HN 0.504 nan 8.290 nan 0.000 0.576 57 P HA 0.374 nan 4.420 nan 0.000 0.282 57 P C -0.087 177.022 177.300 -0.319 0.000 1.249 57 P CA -0.262 62.395 63.100 -0.738 0.000 0.806 57 P CB 1.078 32.096 31.700 -1.136 0.000 0.984 58 D N 0.958 121.236 120.400 -0.203 0.000 2.183 58 D HA 0.017 4.656 4.640 -0.003 0.000 0.203 58 D C 0.843 177.095 176.300 -0.081 0.000 0.969 58 D CA 1.327 55.260 54.000 -0.112 0.000 0.842 58 D CB 0.500 41.247 40.800 -0.087 0.000 0.957 58 D HN 0.408 nan 8.370 nan 0.000 0.484 59 I N -0.809 119.709 120.570 -0.086 0.000 2.656 59 I HA 0.398 4.567 4.170 -0.003 0.000 0.292 59 I C -1.950 174.169 176.117 0.003 0.000 1.144 59 I CA -0.919 60.358 61.300 -0.040 0.000 1.038 59 I CB 2.978 40.989 38.000 0.019 0.000 1.244 59 I HN -0.288 nan 8.210 nan 0.000 0.420 60 I N 6.632 127.166 120.570 -0.060 0.000 2.466 60 I HA 0.490 4.658 4.170 -0.003 0.000 0.289 60 I C -1.643 174.606 176.117 0.220 0.000 1.026 60 I CA -0.606 60.731 61.300 0.062 0.000 1.078 60 I CB 1.448 39.234 38.000 -0.357 0.000 1.249 60 I HN 0.548 nan 8.210 nan 0.000 0.429 61 F N 7.996 128.154 119.950 0.347 0.000 2.405 61 F HA 0.485 5.011 4.527 -0.003 0.000 0.355 61 F C -0.302 175.802 175.800 0.506 0.000 1.121 61 F CA -0.060 58.163 58.000 0.370 0.000 1.112 61 F CB 0.975 40.137 39.000 0.269 0.000 1.126 61 F HN 0.426 nan 8.300 nan 0.000 0.481 62 W N 1.773 123.221 121.300 0.245 0.000 2.989 62 W HA 0.609 5.267 4.660 -0.002 0.000 0.344 62 W C -1.251 175.171 176.519 -0.161 0.000 1.233 62 W CA -1.449 55.967 57.345 0.118 0.000 1.187 62 W CB 1.641 31.274 29.460 0.287 0.000 1.443 62 W HN 0.532 nan 8.180 nan 0.000 0.573 63 A N 1.540 124.066 122.820 -0.491 0.000 2.546 63 A HA -0.026 4.292 4.320 -0.003 0.000 0.243 63 A C 1.004 178.455 177.584 -0.220 0.000 1.063 63 A CA 1.232 53.099 52.037 -0.283 0.000 0.757 63 A CB -0.356 18.454 19.000 -0.316 0.000 0.991 63 A HN 0.820 nan 8.150 nan 0.000 0.503 64 H N 1.481 120.336 119.070 -0.358 0.000 2.460 64 H HA -0.196 4.359 4.556 -0.003 0.000 0.297 64 H C 1.186 176.426 175.328 -0.147 0.000 1.103 64 H CA 1.563 57.369 56.048 -0.403 0.000 1.292 64 H CB 0.013 29.665 29.762 -0.184 0.000 1.376 64 H HN 0.714 nan 8.280 nan 0.000 0.531 65 D N 1.071 121.027 120.400 -0.741 0.000 2.144 65 D HA -0.174 4.464 4.640 -0.003 0.000 0.200 65 D C 1.799 177.989 176.300 -0.182 0.000 0.978 65 D CA 0.674 54.365 54.000 -0.516 0.000 0.833 65 D CB -0.372 40.202 40.800 -0.378 0.000 0.961 65 D HN 0.263 nan 8.370 nan 0.000 0.470 66 R N -0.545 119.913 120.500 -0.071 0.000 2.293 66 R HA -0.008 4.330 4.340 -0.003 0.000 0.219 66 R C 1.685 177.730 176.300 -0.425 0.000 1.091 66 R CA 0.213 56.208 56.100 -0.175 0.000 1.004 66 R CB -0.698 29.544 30.300 -0.096 0.000 0.865 66 R HN 0.287 nan 8.270 nan 0.000 0.469 67 F N -0.487 119.199 119.950 -0.440 0.000 2.416 67 F HA 0.129 4.655 4.527 -0.003 0.000 0.296 67 F C 2.376 178.011 175.800 -0.274 0.000 1.099 67 F CA 0.637 58.428 58.000 -0.349 0.000 1.427 67 F CB -0.928 38.025 39.000 -0.079 0.000 1.079 67 F HN 0.069 nan 8.300 nan 0.000 0.536 68 G N -0.345 108.408 108.800 -0.077 0.000 2.422 68 G HA2 -0.126 3.833 3.960 -0.003 0.000 0.218 68 G HA3 -0.126 3.833 3.960 -0.003 0.000 0.218 68 G C 2.054 176.709 174.900 -0.409 0.000 1.140 68 G CA 0.788 45.709 45.100 -0.299 0.000 0.775 68 G HN 0.478 nan 8.290 nan 0.000 0.545 69 G N -0.000 108.677 108.800 -0.204 0.000 2.408 69 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.217 69 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.217 69 G C 1.595 176.509 174.900 0.023 0.000 1.150 69 G CA 0.888 45.932 45.100 -0.093 0.000 0.776 69 G HN 0.373 nan 8.290 nan 0.000 0.542 70 Y N 1.079 121.314 120.300 -0.108 0.000 2.263 70 Y HA 0.193 4.742 4.550 -0.003 0.000 0.292 70 Y C 3.035 178.835 175.900 -0.167 0.000 1.130 70 Y CA -0.085 57.954 58.100 -0.102 0.000 1.179 70 Y CB -1.113 37.302 38.460 -0.075 0.000 0.998 70 Y HN 0.260 nan 8.280 nan 0.000 0.532 71 A N -0.126 122.609 122.820 -0.142 0.000 1.969 71 A HA -0.208 4.111 4.320 -0.003 0.000 0.218 71 A C 2.263 179.722 177.584 -0.208 0.000 1.169 71 A CA 1.415 53.314 52.037 -0.229 0.000 0.635 71 A CB -0.732 18.024 19.000 -0.406 0.000 0.810 71 A HN 0.502 nan 8.150 nan 0.000 0.445 72 Q N 0.208 119.815 119.800 -0.322 0.000 2.170 72 Q HA -0.117 4.222 4.340 -0.003 0.000 0.203 72 Q C 0.804 176.826 176.000 0.038 0.000 0.976 72 Q CA 1.586 57.388 55.803 -0.002 0.000 0.858 72 Q CB -0.078 28.674 28.738 0.023 0.000 0.907 72 Q HN 0.577 nan 8.270 nan 0.000 0.433 73 S N -0.289 115.411 115.700 -0.001 0.000 2.618 73 S HA 0.238 4.707 4.470 -0.003 0.000 0.242 73 S C 0.771 175.358 174.600 -0.023 0.000 0.972 73 S CA 0.237 58.432 58.200 -0.009 0.000 1.004 73 S CB 0.478 63.663 63.200 -0.024 0.000 0.778 73 S HN 0.619 nan 8.310 nan 0.000 0.459 74 G N 1.774 110.574 108.800 -0.001 0.000 2.420 74 G HA2 -0.307 3.652 3.960 -0.003 0.000 0.305 74 G HA3 -0.307 3.652 3.960 -0.003 0.000 0.305 74 G C 0.627 175.509 174.900 -0.031 0.000 0.971 74 G CA 0.704 45.803 45.100 -0.002 0.000 0.843 74 G HN 0.591 nan 8.290 nan 0.000 0.512 75 L N -1.630 119.566 121.223 -0.046 0.000 2.313 75 L HA 0.257 4.595 4.340 -0.003 0.000 0.214 75 L C 1.584 178.435 176.870 -0.031 0.000 1.119 75 L CA 0.446 55.230 54.840 -0.093 0.000 0.809 75 L CB -0.063 41.889 42.059 -0.177 0.000 0.933 75 L HN 0.253 nan 8.230 nan 0.000 0.449 76 L N -0.268 120.957 121.223 0.003 0.000 2.322 76 L HA 0.511 4.849 4.340 -0.003 0.000 0.279 76 L C 0.362 177.237 176.870 0.007 0.000 1.036 76 L CA -0.663 54.181 54.840 0.006 0.000 0.807 76 L CB 1.558 43.599 42.059 -0.030 0.000 1.226 76 L HN -0.099 nan 8.230 nan 0.000 0.433 77 A N 2.146 124.972 122.820 0.010 0.000 2.425 77 A HA 0.174 4.492 4.320 -0.003 0.000 0.249 77 A C 0.022 177.618 177.584 0.020 0.000 1.084 77 A CA -0.239 51.806 52.037 0.014 0.000 0.781 77 A CB 0.241 19.252 19.000 0.018 0.000 1.019 77 A HN 0.778 nan 8.150 nan 0.000 0.490 78 E N 1.547 121.758 120.200 0.019 0.000 2.344 78 E HA 0.354 4.703 4.350 -0.003 0.000 0.270 78 E C -0.302 176.296 176.600 -0.003 0.000 1.021 78 E CA -0.320 56.089 56.400 0.015 0.000 0.887 78 E CB 0.287 29.996 29.700 0.016 0.000 0.997 78 E HN 0.565 nan 8.360 nan 0.000 0.429 79 I N 1.313 121.861 120.570 -0.036 0.000 2.488 79 I HA 0.456 4.624 4.170 -0.003 0.000 0.299 79 I C -0.352 175.713 176.117 -0.086 0.000 0.984 79 I CA -0.676 60.578 61.300 -0.077 0.000 1.250 79 I CB 1.980 39.831 38.000 -0.249 0.000 1.389 79 I HN 0.368 nan 8.210 nan 0.000 0.488 80 T N 2.147 116.674 114.554 -0.046 0.000 3.141 80 T HA 0.547 4.895 4.350 -0.003 0.000 0.377 80 T C -2.711 171.978 174.700 -0.019 0.000 1.258 80 T CA -1.337 60.738 62.100 -0.042 0.000 1.263 80 T CB 0.603 69.462 68.868 -0.015 0.000 1.066 80 T HN 0.569 nan 8.240 nan 0.000 0.546 81 P HA 0.366 nan 4.420 nan 0.000 0.304 81 P C -0.425 176.891 177.300 0.027 0.000 1.366 81 P CA -0.394 62.716 63.100 0.017 0.000 0.859 81 P CB 1.214 32.979 31.700 0.107 0.000 0.961 82 D N 2.610 123.049 120.400 0.064 0.000 2.400 82 D HA -0.057 4.581 4.640 -0.003 0.000 0.238 82 D C 0.903 177.254 176.300 0.085 0.000 1.157 82 D CA -0.172 53.862 54.000 0.057 0.000 0.889 82 D CB 1.585 42.424 40.800 0.064 0.000 1.199 82 D HN 0.294 nan 8.370 nan 0.000 0.436 83 K N 0.757 121.175 120.400 0.031 0.000 2.152 83 K HA -0.190 4.128 4.320 -0.003 0.000 0.206 83 K C 1.997 178.634 176.600 0.061 0.000 1.048 83 K CA 1.245 57.540 56.287 0.013 0.000 0.933 83 K CB -0.313 32.180 32.500 -0.010 0.000 0.721 83 K HN 0.577 nan 8.250 nan 0.000 0.447 84 A N 0.811 123.681 122.820 0.082 0.000 1.892 84 A HA -0.233 4.085 4.320 -0.003 0.000 0.218 84 A C 1.972 179.631 177.584 0.126 0.000 1.188 84 A CA 1.657 53.747 52.037 0.089 0.000 0.631 84 A CB -0.843 18.212 19.000 0.092 0.000 0.822 84 A HN 0.481 nan 8.150 nan 0.000 0.447 85 F N 0.588 120.584 119.950 0.076 0.000 2.186 85 F HA -0.156 4.370 4.527 -0.002 0.000 0.299 85 F C 2.552 178.489 175.800 0.229 0.000 1.090 85 F CA 1.976 60.060 58.000 0.140 0.000 1.307 85 F CB -0.242 38.860 39.000 0.171 0.000 1.019 85 F HN 0.313 nan 8.300 nan 0.000 0.489 86 Q N -0.341 119.621 119.800 0.270 0.000 2.234 86 Q HA -0.204 4.134 4.340 -0.003 0.000 0.206 86 Q C 1.025 177.187 176.000 0.271 0.000 0.980 86 Q CA 1.554 57.500 55.803 0.239 0.000 0.869 86 Q CB -0.302 28.333 28.738 -0.172 0.000 0.912 86 Q HN 0.428 nan 8.270 nan 0.000 0.436 87 D N 0.026 120.480 120.400 0.089 0.000 2.340 87 D HA -0.004 4.634 4.640 -0.003 0.000 0.220 87 D C 1.087 177.349 176.300 -0.064 0.000 1.039 87 D CA 0.506 54.527 54.000 0.035 0.000 0.866 87 D CB 0.167 40.974 40.800 0.013 0.000 0.913 87 D HN 0.162 nan 8.370 nan 0.000 0.523 88 K N -0.324 119.987 120.400 -0.149 0.000 2.228 88 K HA 0.039 4.357 4.320 -0.003 0.000 0.202 88 K C 0.258 176.689 176.600 -0.282 0.000 1.051 88 K CA 0.368 56.499 56.287 -0.260 0.000 0.960 88 K CB 0.423 32.664 32.500 -0.432 0.000 0.743 88 K HN 0.039 nan 8.250 nan 0.000 0.458 89 L N -0.048 121.041 121.223 -0.224 0.000 2.358 89 L HA 0.249 4.587 4.340 -0.003 0.000 0.268 89 L C -0.232 176.496 176.870 -0.236 0.000 1.032 89 L CA -0.766 53.907 54.840 -0.279 0.000 0.805 89 L CB 0.255 42.047 42.059 -0.444 0.000 1.253 89 L HN -0.061 nan 8.230 nan 0.000 0.452 90 Y N 2.695 122.860 120.300 -0.225 0.000 2.544 90 Y HA 0.050 4.598 4.550 -0.003 0.000 0.330 90 Y C -1.197 174.605 175.900 -0.163 0.000 1.136 90 Y CA -0.948 57.067 58.100 -0.142 0.000 1.417 90 Y CB -0.071 38.299 38.460 -0.149 0.000 1.229 90 Y HN 0.541 nan 8.280 nan 0.000 0.532 91 P HA -0.349 nan 4.420 nan 0.000 0.221 91 P C 1.587 179.023 177.300 0.226 0.000 1.160 91 P CA 2.175 65.456 63.100 0.301 0.000 0.933 91 P CB -0.268 31.597 31.700 0.274 0.000 0.793 92 F N 0.368 120.410 119.950 0.153 0.000 2.269 92 F HA -0.146 4.379 4.527 -0.003 0.000 0.301 92 F C 1.962 177.783 175.800 0.034 0.000 1.082 92 F CA 1.861 59.909 58.000 0.080 0.000 1.360 92 F CB -2.286 36.731 39.000 0.028 0.000 1.041 92 F HN -0.018 nan 8.300 nan 0.000 0.512 93 T N -2.946 111.045 114.554 -0.938 0.000 2.821 93 T HA -0.227 4.121 4.350 -0.003 0.000 0.267 93 T C 1.613 176.105 174.700 -0.347 0.000 1.046 93 T CA 1.268 62.898 62.100 -0.782 0.000 1.139 93 T CB -1.314 67.050 68.868 -0.840 0.000 0.871 93 T HN 0.596 nan 8.240 nan 0.000 0.454 94 W N 2.201 123.433 121.300 -0.114 0.000 2.338 94 W HA -0.029 4.629 4.660 -0.003 0.000 0.304 94 W C 2.109 178.650 176.519 0.037 0.000 1.212 94 W CA 0.532 57.870 57.345 -0.012 0.000 1.264 94 W CB -0.306 29.165 29.460 0.019 0.000 1.142 94 W HN 0.227 nan 8.180 nan 0.000 0.512 95 D N -0.007 120.554 120.400 0.268 0.000 2.311 95 D HA -0.150 4.489 4.640 -0.003 0.000 0.212 95 D C 1.985 178.399 176.300 0.190 0.000 0.972 95 D CA 1.510 55.645 54.000 0.224 0.000 0.887 95 D CB -0.519 40.340 40.800 0.098 0.000 0.915 95 D HN 0.206 nan 8.370 nan 0.000 0.497 96 A N 0.252 123.140 122.820 0.114 0.000 2.208 96 A HA 0.058 4.377 4.320 -0.003 0.000 0.209 96 A C 1.497 179.240 177.584 0.265 0.000 1.161 96 A CA 0.372 52.477 52.037 0.113 0.000 0.782 96 A CB 0.184 19.013 19.000 -0.284 0.000 0.816 96 A HN 0.168 nan 8.150 nan 0.000 0.477 97 V N -2.364 117.702 119.914 0.253 0.000 2.778 97 V HA 0.474 4.592 4.120 -0.003 0.000 0.356 97 V C -0.279 175.999 176.094 0.307 0.000 1.283 97 V CA -0.831 61.643 62.300 0.289 0.000 1.247 97 V CB -0.823 31.152 31.823 0.254 0.000 1.408 97 V HN 0.357 nan 8.190 nan 0.000 0.620 98 R N 0.454 121.151 120.500 0.328 0.000 2.778 98 R HA 0.716 5.054 4.340 -0.003 0.000 0.277 98 R C -1.834 174.691 176.300 0.376 0.000 0.977 98 R CA -0.815 55.462 56.100 0.296 0.000 0.950 98 R CB 2.632 33.082 30.300 0.249 0.000 1.165 98 R HN 0.396 nan 8.270 nan 0.000 0.474 99 Y N 1.839 122.223 120.300 0.140 0.000 2.307 99 Y HA 0.150 4.698 4.550 -0.003 0.000 0.323 99 Y C -0.652 175.287 175.900 0.064 0.000 1.100 99 Y CA -0.965 57.207 58.100 0.120 0.000 1.140 99 Y CB 1.010 39.542 38.460 0.121 0.000 1.159 99 Y HN 0.749 nan 8.280 nan 0.000 0.436 100 N N 4.031 122.579 118.700 -0.253 0.000 2.725 100 N HA -0.222 4.517 4.740 -0.003 0.000 0.249 100 N C 1.025 176.482 175.510 -0.087 0.000 1.103 100 N CA 1.812 54.735 53.050 -0.210 0.000 0.707 100 N CB -1.123 37.222 38.487 -0.236 0.000 1.043 100 N HN 1.445 nan 8.380 nan 0.000 0.553 101 G N -1.500 107.269 108.800 -0.051 0.000 2.225 101 G HA2 -0.368 3.590 3.960 -0.003 0.000 0.254 101 G HA3 -0.368 3.590 3.960 -0.003 0.000 0.254 101 G C 0.111 175.016 174.900 0.009 0.000 0.988 101 G CA 0.904 45.986 45.100 -0.030 0.000 0.625 101 G HN 0.467 nan 8.290 nan 0.000 0.527 102 K N 0.737 121.163 120.400 0.044 0.000 2.258 102 K HA 0.638 4.956 4.320 -0.003 0.000 0.284 102 K C 0.714 177.369 176.600 0.091 0.000 1.051 102 K CA -0.410 55.911 56.287 0.057 0.000 0.923 102 K CB 1.086 33.632 32.500 0.077 0.000 1.046 102 K HN 0.249 nan 8.250 nan 0.000 0.474 103 L N 5.205 126.455 121.223 0.046 0.000 2.410 103 L HA 0.119 4.457 4.340 -0.003 0.000 0.273 103 L C 0.779 177.686 176.870 0.062 0.000 1.144 103 L CA -0.020 54.857 54.840 0.061 0.000 0.863 103 L CB 0.266 42.304 42.059 -0.034 0.000 1.140 103 L HN 0.724 nan 8.230 nan 0.000 0.463 104 I N 0.055 120.699 120.570 0.123 0.000 4.327 104 I HA 0.602 4.771 4.170 -0.003 0.000 0.331 104 I C 0.336 176.536 176.117 0.139 0.000 1.348 104 I CA -0.045 61.326 61.300 0.118 0.000 1.152 104 I CB 0.550 38.642 38.000 0.154 0.000 1.151 104 I HN 0.417 nan 8.210 nan 0.000 0.410 105 A N -0.310 122.607 122.820 0.161 0.000 2.608 105 A HA 0.714 5.033 4.320 -0.003 0.000 0.292 105 A C -2.024 175.632 177.584 0.120 0.000 1.066 105 A CA -0.465 51.690 52.037 0.197 0.000 0.676 105 A CB 0.427 19.720 19.000 0.490 0.000 1.277 105 A HN 0.094 nan 8.150 nan 0.000 0.413 106 Y N 1.020 121.435 120.300 0.191 0.000 2.350 106 Y HA 0.434 4.982 4.550 -0.003 0.000 0.340 106 Y C -2.160 173.725 175.900 -0.024 0.000 1.006 106 Y CA -1.769 56.417 58.100 0.142 0.000 1.166 106 Y CB 0.912 39.453 38.460 0.135 0.000 1.168 106 Y HN 0.374 nan 8.280 nan 0.000 0.502 107 P HA 0.053 nan 4.420 nan 0.000 0.271 107 P C -0.051 177.209 177.300 -0.067 0.000 1.216 107 P CA 0.276 63.278 63.100 -0.163 0.000 0.771 107 P CB 1.072 32.514 31.700 -0.430 0.000 0.864 108 I N 0.943 121.505 120.570 -0.014 0.000 3.534 108 I HA 0.308 4.477 4.170 -0.003 0.000 0.251 108 I C 0.954 177.093 176.117 0.037 0.000 1.136 108 I CA 0.359 61.698 61.300 0.065 0.000 1.475 108 I CB -1.192 36.925 38.000 0.194 0.000 1.526 108 I HN 0.241 nan 8.210 nan 0.000 0.454 109 A N 1.073 123.907 122.820 0.023 0.000 2.386 109 A HA 0.772 5.090 4.320 -0.003 0.000 0.308 109 A C -0.983 176.591 177.584 -0.017 0.000 1.128 109 A CA -0.375 51.673 52.037 0.020 0.000 0.789 109 A CB 2.079 21.100 19.000 0.035 0.000 1.325 109 A HN -0.047 nan 8.150 nan 0.000 0.437 110 V N 0.915 120.829 119.914 0.000 0.000 2.638 110 V HA 0.555 4.673 4.120 -0.003 0.000 0.306 110 V C -0.386 175.728 176.094 0.034 0.000 1.052 110 V CA -0.443 61.865 62.300 0.014 0.000 0.885 110 V CB 1.634 33.484 31.823 0.045 0.000 0.999 110 V HN 1.013 nan 8.190 nan 0.000 0.424 111 E N 3.070 123.306 120.200 0.060 0.000 2.288 111 E HA 0.872 5.220 4.350 -0.003 0.000 0.268 111 E C -0.999 175.678 176.600 0.128 0.000 0.885 111 E CA -0.560 55.889 56.400 0.080 0.000 0.767 111 E CB 2.334 32.106 29.700 0.120 0.000 1.220 111 E HN 1.013 nan 8.360 nan 0.000 0.427 112 A N 3.545 126.424 122.820 0.099 0.000 2.590 112 A HA 0.346 4.665 4.320 -0.003 0.000 0.296 112 A C -1.463 176.137 177.584 0.028 0.000 1.050 112 A CA -0.773 51.322 52.037 0.097 0.000 0.697 112 A CB 0.586 19.612 19.000 0.043 0.000 1.277 112 A HN 0.603 nan 8.150 nan 0.000 0.411 113 L N 1.399 122.634 121.223 0.021 0.000 2.467 113 L HA 0.498 4.836 4.340 -0.003 0.000 0.270 113 L C 0.527 177.385 176.870 -0.019 0.000 1.205 113 L CA 0.073 54.903 54.840 -0.018 0.000 0.828 113 L CB 1.109 43.156 42.059 -0.019 0.000 1.101 113 L HN 0.798 nan 8.230 nan 0.000 0.479 114 S N 1.272 116.965 115.700 -0.010 0.000 2.618 114 S HA 0.504 4.973 4.470 -0.003 0.000 0.277 114 S C -1.040 173.554 174.600 -0.010 0.000 1.138 114 S CA -0.723 57.482 58.200 0.010 0.000 0.844 114 S CB 1.997 65.241 63.200 0.074 0.000 1.127 114 S HN 0.362 nan 8.310 nan 0.000 0.474 115 L N 2.321 123.530 121.223 -0.024 0.000 2.319 115 L HA 0.539 4.877 4.340 -0.003 0.000 0.280 115 L C -1.146 175.745 176.870 0.035 0.000 1.099 115 L CA 0.222 55.032 54.840 -0.049 0.000 0.828 115 L CB -0.303 41.695 42.059 -0.101 0.000 1.150 115 L HN 0.558 nan 8.230 nan 0.000 0.442 116 I N 6.511 127.062 120.570 -0.032 0.000 2.433 116 I HA 0.393 4.561 4.170 -0.003 0.000 0.292 116 I C -1.086 175.030 176.117 -0.002 0.000 1.001 116 I CA -0.863 60.395 61.300 -0.071 0.000 1.119 116 I CB 1.429 39.211 38.000 -0.364 0.000 1.289 116 I HN 0.666 nan 8.210 nan 0.000 0.438 117 Y N 3.772 124.117 120.300 0.074 0.000 2.562 117 Y HA 0.486 5.034 4.550 -0.003 0.000 0.345 117 Y C -0.879 175.278 175.900 0.429 0.000 1.045 117 Y CA -1.473 56.782 58.100 0.259 0.000 1.028 117 Y CB 0.914 39.436 38.460 0.103 0.000 1.297 117 Y HN 0.453 nan 8.280 nan 0.000 0.463 118 N N 2.936 121.897 118.700 0.436 0.000 2.402 118 N HA 0.133 4.871 4.740 -0.003 0.000 0.252 118 N C 0.296 175.883 175.510 0.129 0.000 1.118 118 N CA 0.061 53.188 53.050 0.129 0.000 0.945 118 N CB 0.970 39.444 38.487 -0.022 0.000 1.147 118 N HN 0.907 nan 8.380 nan 0.000 0.495 119 K N 1.985 122.380 120.400 -0.009 0.000 2.103 119 K HA -0.142 4.176 4.320 -0.003 0.000 0.207 119 K C 0.587 177.223 176.600 0.060 0.000 1.048 119 K CA 1.387 57.706 56.287 0.054 0.000 0.930 119 K CB 0.251 32.716 32.500 -0.059 0.000 0.716 119 K HN 0.553 nan 8.250 nan 0.000 0.444 120 D N 0.938 121.344 120.400 0.011 0.000 2.097 120 D HA -0.125 4.513 4.640 -0.003 0.000 0.197 120 D C 2.023 178.333 176.300 0.016 0.000 0.984 120 D CA 1.033 55.034 54.000 0.001 0.000 0.826 120 D CB -0.176 40.608 40.800 -0.026 0.000 0.973 120 D HN 0.152 nan 8.370 nan 0.000 0.460 121 L N -0.481 120.756 121.223 0.024 0.000 2.109 121 L HA -0.005 4.333 4.340 -0.003 0.000 0.207 121 L C 0.722 177.626 176.870 0.057 0.000 1.086 121 L CA 0.458 55.317 54.840 0.032 0.000 0.760 121 L CB 0.138 42.214 42.059 0.029 0.000 0.910 121 L HN 0.010 nan 8.230 nan 0.000 0.437 122 L N 0.168 121.452 121.223 0.103 0.000 2.534 122 L HA 0.345 4.683 4.340 -0.003 0.000 0.259 122 L C -2.199 174.764 176.870 0.155 0.000 1.108 122 L CA -1.184 53.718 54.840 0.103 0.000 0.905 122 L CB 1.217 43.340 42.059 0.107 0.000 1.138 122 L HN -0.283 nan 8.230 nan 0.000 0.475 123 P HA 0.029 nan 4.420 nan 0.000 0.225 123 P C -0.438 176.898 177.300 0.059 0.000 1.156 123 P CA 0.787 63.957 63.100 0.117 0.000 0.787 123 P CB 0.246 31.979 31.700 0.054 0.000 0.802 124 N N 1.046 119.725 118.700 -0.035 0.000 2.851 124 N HA 0.220 4.958 4.740 -0.003 0.000 0.248 124 N C -2.551 172.830 175.510 -0.215 0.000 1.221 124 N CA -1.299 51.680 53.050 -0.119 0.000 0.847 124 N CB 0.848 39.291 38.487 -0.074 0.000 1.150 124 N HN 0.197 nan 8.380 nan 0.000 0.507 125 P HA 0.119 nan 4.420 nan 0.000 0.267 125 P C -2.416 174.701 177.300 -0.305 0.000 1.200 125 P CA -0.571 62.245 63.100 -0.474 0.000 0.772 125 P CB 0.031 31.174 31.700 -0.928 0.000 0.855 126 P HA 0.197 nan 4.420 nan 0.000 0.276 126 P C 0.273 177.444 177.300 -0.215 0.000 1.244 126 P CA -0.250 62.736 63.100 -0.190 0.000 0.801 126 P CB 1.076 32.678 31.700 -0.164 0.000 1.006 127 K N -0.240 120.061 120.400 -0.164 0.000 2.361 127 K HA 0.122 4.441 4.320 -0.003 0.000 0.194 127 K C 0.718 177.232 176.600 -0.144 0.000 1.032 127 K CA 0.679 56.875 56.287 -0.152 0.000 1.048 127 K CB 0.037 32.473 32.500 -0.106 0.000 0.842 127 K HN 0.649 nan 8.250 nan 0.000 0.526 128 T N -3.777 110.696 114.554 -0.136 0.000 2.881 128 T HA 0.269 4.617 4.350 -0.003 0.000 0.290 128 T C 0.469 175.129 174.700 -0.067 0.000 1.000 128 T CA -0.881 61.177 62.100 -0.069 0.000 0.978 128 T CB 0.947 69.805 68.868 -0.017 0.000 0.997 128 T HN 0.097 nan 8.240 nan 0.000 0.443 129 W N 1.516 122.791 121.300 -0.041 0.000 2.305 129 W HA -0.092 4.566 4.660 -0.002 0.000 0.308 129 W C 2.134 178.697 176.519 0.074 0.000 1.226 129 W CA 1.660 58.980 57.345 -0.040 0.000 1.253 129 W CB -0.301 28.990 29.460 -0.282 0.000 1.146 129 W HN 0.815 nan 8.180 nan 0.000 0.507 130 E N -0.051 120.287 120.200 0.230 0.000 2.130 130 E HA -0.263 4.085 4.350 -0.003 0.000 0.196 130 E C 1.814 178.572 176.600 0.264 0.000 0.998 130 E CA 2.061 58.634 56.400 0.288 0.000 0.806 130 E CB -0.488 29.293 29.700 0.134 0.000 0.738 130 E HN 0.553 nan 8.360 nan 0.000 0.459 131 E N -0.039 120.246 120.200 0.140 0.000 2.481 131 E HA -0.027 4.322 4.350 -0.003 0.000 0.195 131 E C 1.739 178.372 176.600 0.056 0.000 1.047 131 E CA 0.227 56.670 56.400 0.073 0.000 0.867 131 E CB -0.103 29.605 29.700 0.013 0.000 0.858 131 E HN 0.261 nan 8.360 nan 0.000 0.513 132 I N 1.757 122.391 120.570 0.106 0.000 2.315 132 I HA -0.144 4.024 4.170 -0.003 0.000 0.248 132 I C -0.648 175.431 176.117 -0.063 0.000 1.117 132 I CA 0.691 62.022 61.300 0.051 0.000 1.404 132 I CB -0.770 37.314 38.000 0.139 0.000 1.071 132 I HN 0.092 nan 8.210 nan 0.000 0.419 133 P HA -0.245 nan 4.420 nan 0.000 0.213 133 P C 1.567 178.677 177.300 -0.316 0.000 1.170 133 P CA 2.157 64.965 63.100 -0.486 0.000 0.902 133 P CB -0.110 31.469 31.700 -0.201 0.000 0.789 134 A N -0.674 122.088 122.820 -0.095 0.000 1.917 134 A HA -0.227 4.091 4.320 -0.003 0.000 0.219 134 A C 2.204 179.767 177.584 -0.035 0.000 1.182 134 A CA 1.912 53.929 52.037 -0.033 0.000 0.633 134 A CB -1.791 17.210 19.000 0.002 0.000 0.819 134 A HN 0.174 nan 8.150 nan 0.000 0.448 135 L N 0.167 121.364 121.223 -0.043 0.000 2.079 135 L HA -0.175 4.163 4.340 -0.003 0.000 0.210 135 L C 1.871 178.729 176.870 -0.019 0.000 1.081 135 L CA 2.764 57.588 54.840 -0.026 0.000 0.752 135 L CB -0.776 41.266 42.059 -0.028 0.000 0.896 135 L HN 0.526 nan 8.230 nan 0.000 0.433 136 D N -1.042 119.326 120.400 -0.054 0.000 2.123 136 D HA -0.176 4.462 4.640 -0.003 0.000 0.200 136 D C 2.103 178.437 176.300 0.057 0.000 0.976 136 D CA 1.135 55.136 54.000 0.002 0.000 0.831 136 D CB 0.077 40.866 40.800 -0.017 0.000 0.974 136 D HN 0.298 nan 8.370 nan 0.000 0.469 137 K N 0.202 120.632 120.400 0.051 0.000 2.152 137 K HA -0.163 4.155 4.320 -0.003 0.000 0.206 137 K C 2.106 178.737 176.600 0.053 0.000 1.048 137 K CA 1.064 57.404 56.287 0.089 0.000 0.933 137 K CB -0.038 32.516 32.500 0.090 0.000 0.721 137 K HN 0.303 nan 8.250 nan 0.000 0.447 138 E N 0.737 120.956 120.200 0.032 0.000 2.015 138 E HA -0.133 4.216 4.350 -0.003 0.000 0.191 138 E C 2.014 178.630 176.600 0.027 0.000 0.991 138 E CA 0.962 57.376 56.400 0.024 0.000 0.802 138 E CB -0.005 29.704 29.700 0.014 0.000 0.759 138 E HN 0.191 nan 8.360 nan 0.000 0.447 139 L N 0.923 122.165 121.223 0.031 0.000 2.201 139 L HA -0.142 4.196 4.340 -0.003 0.000 0.212 139 L C 2.375 179.268 176.870 0.038 0.000 1.105 139 L CA 0.709 55.569 54.840 0.033 0.000 0.775 139 L CB -0.179 41.904 42.059 0.039 0.000 0.913 139 L HN -0.022 nan 8.230 nan 0.000 0.440 140 K N 0.301 120.730 120.400 0.049 0.000 2.097 140 K HA -0.088 4.230 4.320 -0.003 0.000 0.206 140 K C 2.077 178.698 176.600 0.034 0.000 1.049 140 K CA 1.376 57.692 56.287 0.049 0.000 0.933 140 K CB -0.290 32.249 32.500 0.066 0.000 0.717 140 K HN 0.288 nan 8.250 nan 0.000 0.442 141 A N 1.921 124.760 122.820 0.031 0.000 2.172 141 A HA -0.142 4.176 4.320 -0.003 0.000 0.216 141 A C 1.158 178.752 177.584 0.017 0.000 1.154 141 A CA 1.113 53.163 52.037 0.023 0.000 0.701 141 A CB -0.257 18.755 19.000 0.021 0.000 0.789 141 A HN 0.409 nan 8.150 nan 0.000 0.465 142 K N -2.094 118.317 120.400 0.018 0.000 2.934 142 K HA 0.465 4.783 4.320 -0.003 0.000 0.210 142 K C 0.589 177.197 176.600 0.014 0.000 1.122 142 K CA 0.030 56.325 56.287 0.013 0.000 1.033 142 K CB -0.248 32.259 32.500 0.011 0.000 0.779 142 K HN 0.567 nan 8.250 nan 0.000 0.459 143 G N 1.575 110.386 108.800 0.017 0.000 2.198 143 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.260 143 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.260 143 G C -0.390 174.521 174.900 0.019 0.000 1.025 143 G CA 0.284 45.393 45.100 0.016 0.000 0.769 143 G HN 0.299 nan 8.290 nan 0.000 0.507 144 K N -0.269 120.147 120.400 0.027 0.000 2.395 144 K HA 0.783 5.101 4.320 -0.003 0.000 0.245 144 K C 0.192 176.822 176.600 0.050 0.000 1.017 144 K CA -0.116 56.191 56.287 0.033 0.000 0.852 144 K CB 1.860 34.378 32.500 0.029 0.000 1.311 144 K HN 0.558 nan 8.250 nan 0.000 0.452 145 S N -1.204 114.534 115.700 0.064 0.000 2.568 145 S HA 0.588 5.056 4.470 -0.003 0.000 0.302 145 S C 0.774 175.430 174.600 0.095 0.000 1.082 145 S CA -0.434 57.817 58.200 0.085 0.000 1.009 145 S CB 1.864 65.120 63.200 0.092 0.000 1.069 145 S HN 0.589 nan 8.310 nan 0.000 0.500 146 A N 1.075 123.952 122.820 0.094 0.000 1.855 146 A HA 0.345 4.663 4.320 -0.003 0.000 0.215 146 A C 0.564 178.220 177.584 0.120 0.000 1.191 146 A CA 1.127 53.215 52.037 0.085 0.000 0.613 146 A CB -0.590 18.440 19.000 0.050 0.000 0.829 146 A HN 0.949 nan 8.150 nan 0.000 0.442 147 L N -1.561 119.754 121.223 0.153 0.000 2.455 147 L HA 0.724 5.062 4.340 -0.003 0.000 0.264 147 L C -1.215 175.797 176.870 0.237 0.000 0.968 147 L CA -0.150 54.816 54.840 0.210 0.000 0.827 147 L CB 1.870 44.079 42.059 0.249 0.000 1.317 147 L HN 0.324 nan 8.230 nan 0.000 0.407 148 M N 6.132 125.886 119.600 0.257 0.000 2.183 148 M HA 0.547 5.025 4.480 -0.003 0.000 0.277 148 M C -1.579 174.884 176.300 0.271 0.000 0.995 148 M CA -0.359 55.056 55.300 0.193 0.000 0.969 148 M CB 1.786 34.458 32.600 0.121 0.000 1.659 148 M HN 0.586 nan 8.290 nan 0.000 0.462 149 F N 0.557 120.557 119.950 0.083 0.000 2.685 149 F HA 0.630 5.155 4.527 -0.002 0.000 0.315 149 F C -0.617 175.198 175.800 0.024 0.000 1.126 149 F CA -1.323 56.715 58.000 0.063 0.000 0.950 149 F CB 0.875 39.973 39.000 0.163 0.000 1.360 149 F HN 0.418 nan 8.300 nan 0.000 0.469 150 N N 1.814 120.525 118.700 0.018 0.000 2.416 150 N HA 0.143 4.881 4.740 -0.003 0.000 0.271 150 N C 0.203 175.644 175.510 -0.115 0.000 1.245 150 N CA 0.113 53.048 53.050 -0.192 0.000 0.940 150 N CB 0.295 38.428 38.487 -0.589 0.000 1.175 150 N HN 0.803 nan 8.380 nan 0.000 0.483 151 L N 1.936 123.044 121.223 -0.191 0.000 2.477 151 L HA 0.045 4.383 4.340 -0.003 0.000 0.220 151 L C 1.689 178.559 176.870 -0.001 0.000 1.106 151 L CA 0.174 54.940 54.840 -0.123 0.000 0.851 151 L CB -0.076 41.858 42.059 -0.209 0.000 0.994 151 L HN 0.434 nan 8.230 nan 0.000 0.462 152 Q N 0.307 120.101 119.800 -0.011 0.000 2.291 152 Q HA -0.051 4.287 4.340 -0.003 0.000 0.205 152 Q C 0.534 176.572 176.000 0.063 0.000 0.970 152 Q CA 0.890 56.700 55.803 0.010 0.000 0.876 152 Q CB -0.077 28.652 28.738 -0.014 0.000 0.935 152 Q HN 0.346 nan 8.270 nan 0.000 0.455 153 E N -0.321 119.962 120.200 0.138 0.000 2.195 153 E HA 0.206 4.554 4.350 -0.003 0.000 0.271 153 E C -2.044 174.783 176.600 0.379 0.000 0.923 153 E CA -2.377 54.161 56.400 0.231 0.000 0.790 153 E CB 1.865 31.736 29.700 0.285 0.000 1.155 153 E HN -0.213 nan 8.360 nan 0.000 0.402 154 P HA -0.054 nan 4.420 nan 0.000 0.221 154 P C 0.833 178.511 177.300 0.630 0.000 1.155 154 P CA 0.554 63.947 63.100 0.488 0.000 0.812 154 P CB -0.051 31.946 31.700 0.495 0.000 0.801 155 Y N -0.172 120.326 120.300 0.330 0.000 2.219 155 Y HA -0.260 4.289 4.550 -0.003 0.000 0.283 155 Y C 1.618 177.662 175.900 0.240 0.000 1.191 155 Y CA 1.759 59.985 58.100 0.210 0.000 1.199 155 Y CB -0.800 37.508 38.460 -0.253 0.000 0.972 155 Y HN -0.157 nan 8.280 nan 0.000 0.527 156 F N -1.578 118.664 119.950 0.487 0.000 2.446 156 F HA -0.010 4.515 4.527 -0.003 0.000 0.292 156 F C 2.484 178.563 175.800 0.466 0.000 1.096 156 F CA 1.207 59.484 58.000 0.462 0.000 1.438 156 F CB -0.713 38.629 39.000 0.571 0.000 1.107 156 F HN 0.018 nan 8.300 nan 0.000 0.546 157 T N -3.050 111.893 114.554 0.649 0.000 3.054 157 T HA -0.155 4.194 4.350 -0.003 0.000 0.259 157 T C 1.905 176.808 174.700 0.338 0.000 1.092 157 T CA 0.125 62.524 62.100 0.498 0.000 1.121 157 T CB -0.745 68.346 68.868 0.373 0.000 0.912 157 T HN 0.481 nan 8.240 nan 0.000 0.489 158 W N 2.895 124.324 121.300 0.216 0.000 2.317 158 W HA -0.107 4.552 4.660 -0.003 0.000 0.318 158 W C -1.569 174.929 176.519 -0.035 0.000 1.227 158 W CA 1.409 58.831 57.345 0.129 0.000 1.269 158 W CB -1.237 28.391 29.460 0.280 0.000 1.155 158 W HN 0.257 nan 8.180 nan 0.000 0.484 159 P HA -0.268 nan 4.420 nan 0.000 0.220 159 P C 1.747 178.897 177.300 -0.250 0.000 1.155 159 P CA 2.320 65.345 63.100 -0.126 0.000 0.880 159 P CB -0.584 31.114 31.700 -0.003 0.000 0.790 160 L N -1.621 119.413 121.223 -0.315 0.000 2.095 160 L HA -0.004 4.334 4.340 -0.003 0.000 0.204 160 L C 2.238 178.721 176.870 -0.645 0.000 1.080 160 L CA 1.507 55.963 54.840 -0.640 0.000 0.759 160 L CB -1.203 40.238 42.059 -1.031 0.000 0.914 160 L HN -0.148 nan 8.230 nan 0.000 0.439 161 I N 0.334 120.580 120.570 -0.541 0.000 2.142 161 I HA -0.270 3.899 4.170 -0.003 0.000 0.240 161 I C 2.527 178.231 176.117 -0.688 0.000 1.078 161 I CA 1.396 62.365 61.300 -0.552 0.000 1.343 161 I CB -0.583 37.152 38.000 -0.442 0.000 1.046 161 I HN 0.375 nan 8.210 nan 0.000 0.405 162 A N 0.484 122.669 122.820 -1.059 0.000 2.121 162 A HA -0.018 4.300 4.320 -0.003 0.000 0.218 162 A C 2.471 179.804 177.584 -0.419 0.000 1.154 162 A CA 1.275 52.748 52.037 -0.940 0.000 0.679 162 A CB -0.651 17.567 19.000 -1.304 0.000 0.795 162 A HN 0.438 nan 8.150 nan 0.000 0.458 163 A N 0.450 123.068 122.820 -0.336 0.000 1.869 163 A HA -0.302 4.016 4.320 -0.003 0.000 0.218 163 A C 1.903 179.470 177.584 -0.029 0.000 1.203 163 A CA 2.385 54.346 52.037 -0.127 0.000 0.638 163 A CB -0.642 18.332 19.000 -0.043 0.000 0.831 163 A HN 0.486 nan 8.150 nan 0.000 0.450 164 D N -2.931 117.488 120.400 0.032 0.000 2.333 164 D HA 0.235 4.873 4.640 -0.003 0.000 0.208 164 D C 1.214 177.517 176.300 0.004 0.000 0.984 164 D CA 1.470 55.495 54.000 0.043 0.000 0.873 164 D CB 0.221 41.086 40.800 0.108 0.000 0.935 164 D HN 0.434 nan 8.370 nan 0.000 0.521 165 G N -1.322 107.466 108.800 -0.019 0.000 4.476 165 G HA2 0.152 4.110 3.960 -0.003 0.000 0.169 165 G HA3 0.152 4.110 3.960 -0.003 0.000 0.169 165 G C 0.736 175.672 174.900 0.060 0.000 0.802 165 G CA 0.061 45.178 45.100 0.028 0.000 0.782 165 G HN 0.399 nan 8.290 nan 0.000 0.461 166 G N 0.233 108.993 108.800 -0.066 0.000 2.664 166 G HA2 0.547 4.505 3.960 -0.003 0.000 0.242 166 G HA3 0.547 4.505 3.960 -0.003 0.000 0.242 166 G C -0.345 174.678 174.900 0.204 0.000 1.225 166 G CA 0.417 45.475 45.100 -0.070 0.000 0.849 166 G HN 1.105 nan 8.290 nan 0.000 0.581 167 Y N -2.776 117.692 120.300 0.281 0.000 2.609 167 Y HA 0.691 5.239 4.550 -0.003 0.000 0.336 167 Y C 0.666 176.766 175.900 0.333 0.000 1.129 167 Y CA -0.761 57.559 58.100 0.366 0.000 1.040 167 Y CB 0.736 39.316 38.460 0.201 0.000 1.310 167 Y HN 0.706 nan 8.280 nan 0.000 0.460 168 A N 1.476 124.386 122.820 0.150 0.000 1.824 168 A HA 0.265 4.584 4.320 -0.003 0.000 0.215 168 A C -0.336 176.944 177.584 -0.506 0.000 1.244 168 A CA 1.246 52.836 52.037 -0.745 0.000 0.604 168 A CB -0.511 17.625 19.000 -1.439 0.000 0.900 168 A HN 0.549 nan 8.150 nan 0.000 0.455 169 F N -0.960 119.063 119.950 0.122 0.000 2.507 169 F HA 0.554 5.079 4.527 -0.003 0.000 0.325 169 F C 0.091 176.193 175.800 0.502 0.000 1.116 169 F CA -1.273 56.911 58.000 0.307 0.000 0.930 169 F CB 1.557 40.623 39.000 0.110 0.000 1.146 169 F HN 0.023 nan 8.300 nan 0.000 0.447 170 K N 2.022 122.777 120.400 0.592 0.000 2.489 170 K HA 0.033 4.351 4.320 -0.003 0.000 0.278 170 K C -1.574 175.180 176.600 0.256 0.000 1.000 170 K CA 0.447 56.832 56.287 0.163 0.000 1.012 170 K CB 0.019 32.544 32.500 0.042 0.000 0.903 170 K HN 0.597 nan 8.250 nan 0.000 0.485 171 Y N 3.173 123.442 120.300 -0.052 0.000 2.361 171 Y HA 0.240 4.788 4.550 -0.003 0.000 0.337 171 Y C -0.139 175.659 175.900 -0.169 0.000 0.965 171 Y CA -0.357 57.601 58.100 -0.236 0.000 1.091 171 Y CB 1.360 39.604 38.460 -0.360 0.000 1.182 171 Y HN 0.833 nan 8.280 nan 0.000 0.450 172 E N 1.984 121.945 120.200 -0.399 0.000 2.756 172 E HA 0.183 4.532 4.350 -0.003 0.000 0.192 172 E C -0.179 176.226 176.600 -0.324 0.000 1.022 172 E CA 0.246 56.498 56.400 -0.246 0.000 1.224 172 E CB 0.228 29.835 29.700 -0.155 0.000 1.252 172 E HN 0.368 nan 8.360 nan 0.000 0.494 173 N N -0.002 118.444 118.700 -0.425 0.000 2.599 173 N HA 0.314 5.052 4.740 -0.003 0.000 0.309 173 N C -0.173 175.123 175.510 -0.357 0.000 1.743 173 N CA 0.413 53.283 53.050 -0.299 0.000 0.918 173 N CB 0.941 39.317 38.487 -0.185 0.000 1.339 173 N HN 0.422 nan 8.380 nan 0.000 0.493 174 G N 0.878 109.315 108.800 -0.605 0.000 2.176 174 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.252 174 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.252 174 G C -0.019 174.588 174.900 -0.489 0.000 1.024 174 G CA 0.494 45.332 45.100 -0.436 0.000 0.755 174 G HN 0.511 nan 8.290 nan 0.000 0.507 175 K N -0.861 119.055 120.400 -0.806 0.000 2.525 175 K HA 0.598 4.916 4.320 -0.003 0.000 0.254 175 K C -1.286 175.014 176.600 -0.500 0.000 0.934 175 K CA -0.972 55.031 56.287 -0.475 0.000 0.802 175 K CB 1.284 33.600 32.500 -0.306 0.000 1.295 175 K HN 0.024 nan 8.250 nan 0.000 0.433 176 Y N 1.653 121.885 120.300 -0.114 0.000 2.335 176 Y HA 0.145 4.693 4.550 -0.003 0.000 0.339 176 Y C -0.077 175.782 175.900 -0.069 0.000 0.987 176 Y CA -0.542 57.550 58.100 -0.014 0.000 1.140 176 Y CB 1.363 39.840 38.460 0.028 0.000 1.173 176 Y HN 0.538 nan 8.280 nan 0.000 0.486 177 D N 4.930 125.411 120.400 0.136 0.000 2.435 177 D HA 0.019 4.657 4.640 -0.003 0.000 0.230 177 D C 1.129 177.485 176.300 0.093 0.000 1.215 177 D CA -0.082 53.968 54.000 0.084 0.000 0.947 177 D CB 0.176 41.030 40.800 0.090 0.000 1.048 177 D HN 0.662 nan 8.370 nan 0.000 0.512 178 I N 0.103 120.640 120.570 -0.056 0.000 3.164 178 I HA -0.079 4.089 4.170 -0.003 0.000 0.278 178 I C 1.241 177.368 176.117 0.017 0.000 1.320 178 I CA 0.644 61.807 61.300 -0.228 0.000 1.422 178 I CB 0.021 37.828 38.000 -0.322 0.000 1.066 178 I HN 0.067 nan 8.210 nan 0.000 0.503 179 K N 0.476 120.934 120.400 0.097 0.000 2.354 179 K HA 0.080 4.398 4.320 -0.003 0.000 0.194 179 K C 0.049 176.771 176.600 0.203 0.000 1.038 179 K CA -0.023 56.345 56.287 0.135 0.000 1.052 179 K CB 0.274 32.825 32.500 0.086 0.000 0.861 179 K HN 0.259 nan 8.250 nan 0.000 0.535 180 D N 1.256 121.817 120.400 0.269 0.000 2.359 180 D HA 0.143 4.782 4.640 -0.003 0.000 0.230 180 D C -1.356 175.213 176.300 0.449 0.000 1.118 180 D CA -0.219 53.981 54.000 0.333 0.000 0.844 180 D CB 1.060 42.061 40.800 0.336 0.000 1.059 180 D HN -0.281 nan 8.370 nan 0.000 0.493 181 V N 3.315 123.390 119.914 0.269 0.000 2.443 181 V HA 0.524 4.643 4.120 -0.003 0.000 0.293 181 V C 0.919 176.872 176.094 -0.235 0.000 1.021 181 V CA -0.875 61.474 62.300 0.082 0.000 0.848 181 V CB 1.979 33.868 31.823 0.110 0.000 0.998 181 V HN 0.648 nan 8.190 nan 0.000 0.424 182 G N 3.125 111.385 108.800 -0.900 0.000 4.198 182 G HA2 0.374 4.332 3.960 -0.003 0.000 0.282 182 G HA3 0.374 4.332 3.960 -0.003 0.000 0.282 182 G C 0.437 175.089 174.900 -0.413 0.000 1.262 182 G CA 0.029 44.408 45.100 -1.202 0.000 1.473 182 G HN 0.555 nan 8.290 nan 0.000 0.624 183 V N 0.274 120.114 119.914 -0.123 0.000 3.621 183 V HA 0.068 4.186 4.120 -0.003 0.000 0.263 183 V C 1.137 177.240 176.094 0.015 0.000 1.272 183 V CA 1.077 63.418 62.300 0.069 0.000 1.080 183 V CB 0.635 32.532 31.823 0.123 0.000 0.816 183 V HN 0.623 nan 8.190 nan 0.000 0.451 184 D N 0.177 120.566 120.400 -0.019 0.000 2.696 184 D HA 0.084 4.723 4.640 -0.003 0.000 0.269 184 D C 0.150 176.445 176.300 -0.009 0.000 1.319 184 D CA -0.398 53.597 54.000 -0.007 0.000 0.826 184 D CB -0.698 40.104 40.800 0.004 0.000 1.086 184 D HN 0.562 nan 8.370 nan 0.000 0.481 185 N N -0.711 117.975 118.700 -0.025 0.000 2.515 185 N HA 0.354 5.092 4.740 -0.003 0.000 0.279 185 N C 1.376 176.890 175.510 0.007 0.000 1.164 185 N CA -0.171 52.880 53.050 0.002 0.000 0.982 185 N CB 1.516 40.016 38.487 0.021 0.000 1.170 185 N HN -0.092 nan 8.380 nan 0.000 0.474 186 A N 1.905 124.738 122.820 0.021 0.000 1.997 186 A HA -0.159 4.159 4.320 -0.003 0.000 0.221 186 A C 2.015 179.613 177.584 0.023 0.000 1.172 186 A CA 2.101 54.152 52.037 0.022 0.000 0.645 186 A CB -1.758 17.257 19.000 0.025 0.000 0.813 186 A HN 0.877 nan 8.150 nan 0.000 0.454 187 G N -0.722 108.090 108.800 0.019 0.000 2.433 187 G HA2 -0.008 3.950 3.960 -0.003 0.000 0.216 187 G HA3 -0.008 3.950 3.960 -0.003 0.000 0.216 187 G C 1.807 176.697 174.900 -0.016 0.000 1.186 187 G CA 1.536 46.646 45.100 0.018 0.000 0.779 187 G HN 0.894 nan 8.290 nan 0.000 0.543 188 A N 0.798 123.578 122.820 -0.067 0.000 1.908 188 A HA -0.065 4.254 4.320 -0.003 0.000 0.218 188 A C 2.299 179.837 177.584 -0.077 0.000 1.181 188 A CA 2.126 54.085 52.037 -0.129 0.000 0.627 188 A CB -0.424 18.506 19.000 -0.116 0.000 0.818 188 A HN 0.398 nan 8.150 nan 0.000 0.445 189 K N -0.429 119.956 120.400 -0.025 0.000 2.063 189 K HA -0.142 4.176 4.320 -0.003 0.000 0.208 189 K C 2.321 178.934 176.600 0.021 0.000 1.048 189 K CA 1.274 57.560 56.287 -0.001 0.000 0.928 189 K CB -0.345 32.164 32.500 0.014 0.000 0.713 189 K HN 0.477 nan 8.250 nan 0.000 0.442 190 A N 1.130 123.988 122.820 0.063 0.000 1.873 190 A HA -0.073 4.245 4.320 -0.003 0.000 0.215 190 A C 2.430 180.077 177.584 0.106 0.000 1.186 190 A CA 1.865 54.006 52.037 0.174 0.000 0.616 190 A CB -1.315 17.844 19.000 0.264 0.000 0.823 190 A HN 0.421 nan 8.150 nan 0.000 0.442 191 G N 0.020 108.768 108.800 -0.085 0.000 2.553 191 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.218 191 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.218 191 G C 1.512 176.206 174.900 -0.344 0.000 1.195 191 G CA 1.461 46.251 45.100 -0.518 0.000 0.779 191 G HN 0.485 nan 8.290 nan 0.000 0.577 192 L N 0.860 121.977 121.223 -0.178 0.000 2.056 192 L HA 0.014 4.352 4.340 -0.003 0.000 0.207 192 L C 3.044 179.884 176.870 -0.050 0.000 1.078 192 L CA 2.561 57.339 54.840 -0.102 0.000 0.749 192 L CB -1.026 41.000 42.059 -0.055 0.000 0.901 192 L HN 0.249 nan 8.230 nan 0.000 0.433 193 T N -0.449 114.100 114.554 -0.008 0.000 2.635 193 T HA -0.294 4.055 4.350 -0.003 0.000 0.267 193 T C 1.667 176.387 174.700 0.034 0.000 1.040 193 T CA 2.170 64.287 62.100 0.028 0.000 1.156 193 T CB -0.722 68.191 68.868 0.075 0.000 0.863 193 T HN 0.372 nan 8.240 nan 0.000 0.430 194 F N 1.577 121.470 119.950 -0.094 0.000 2.065 194 F HA -0.136 4.389 4.527 -0.003 0.000 0.298 194 F C 2.083 177.818 175.800 -0.109 0.000 1.112 194 F CA 1.103 59.049 58.000 -0.091 0.000 1.212 194 F CB -0.548 38.307 39.000 -0.242 0.000 0.975 194 F HN 0.043 nan 8.300 nan 0.000 0.476 195 L N 0.218 121.441 121.223 0.000 0.000 1.989 195 L HA -0.181 4.157 4.340 -0.003 0.000 0.211 195 L C 2.307 179.138 176.870 -0.064 0.000 1.071 195 L CA 1.897 56.713 54.840 -0.039 0.000 0.749 195 L CB -1.381 40.640 42.059 -0.063 0.000 0.890 195 L HN 0.091 nan 8.230 nan 0.000 0.431 196 V N 0.354 120.233 119.914 -0.058 0.000 2.324 196 V HA -0.333 3.785 4.120 -0.003 0.000 0.250 196 V C 2.414 178.462 176.094 -0.077 0.000 1.060 196 V CA 2.067 64.335 62.300 -0.055 0.000 1.042 196 V CB -0.904 30.896 31.823 -0.037 0.000 0.650 196 V HN 0.486 nan 8.190 nan 0.000 0.450 197 D N -0.038 120.296 120.400 -0.110 0.000 2.123 197 D HA -0.154 4.484 4.640 -0.003 0.000 0.196 197 D C 2.178 178.391 176.300 -0.145 0.000 0.992 197 D CA 1.222 55.140 54.000 -0.137 0.000 0.833 197 D CB -0.226 40.466 40.800 -0.180 0.000 0.954 197 D HN 0.360 nan 8.370 nan 0.000 0.455 198 L N 0.497 121.610 121.223 -0.183 0.000 2.043 198 L HA -0.200 4.138 4.340 -0.003 0.000 0.212 198 L C 2.531 179.392 176.870 -0.015 0.000 1.075 198 L CA 0.914 55.731 54.840 -0.038 0.000 0.752 198 L CB -0.388 41.683 42.059 0.020 0.000 0.891 198 L HN 0.051 nan 8.230 nan 0.000 0.432 199 I N -0.641 119.901 120.570 -0.046 0.000 2.252 199 I HA -0.260 3.908 4.170 -0.003 0.000 0.245 199 I C 2.568 178.638 176.117 -0.077 0.000 1.102 199 I CA 1.187 62.456 61.300 -0.053 0.000 1.385 199 I CB -0.368 37.600 38.000 -0.052 0.000 1.064 199 I HN 0.162 nan 8.210 nan 0.000 0.414 200 K N 1.075 121.428 120.400 -0.078 0.000 2.032 200 K HA -0.175 4.144 4.320 -0.003 0.000 0.209 200 K C 1.182 177.712 176.600 -0.117 0.000 1.048 200 K CA 1.831 58.069 56.287 -0.081 0.000 0.927 200 K CB -0.472 31.988 32.500 -0.066 0.000 0.712 200 K HN 0.411 nan 8.250 nan 0.000 0.441 201 N N 0.818 119.422 118.700 -0.159 0.000 2.362 201 N HA 0.026 4.764 4.740 -0.003 0.000 0.204 201 N C -0.725 174.465 175.510 -0.534 0.000 1.166 201 N CA 0.008 52.887 53.050 -0.285 0.000 0.831 201 N CB 0.269 38.621 38.487 -0.224 0.000 1.008 201 N HN 0.041 nan 8.380 nan 0.000 0.472 202 K N -0.161 120.053 120.400 -0.310 0.000 3.071 202 K HA -0.236 4.082 4.320 -0.003 0.000 0.265 202 K C -0.208 176.247 176.600 -0.242 0.000 1.060 202 K CA 0.348 56.495 56.287 -0.232 0.000 0.767 202 K CB -1.071 31.325 32.500 -0.174 0.000 1.241 202 K HN 0.509 nan 8.250 nan 0.000 0.486 203 H N -1.174 117.894 119.070 -0.003 0.000 2.547 203 H HA 0.217 4.771 4.556 -0.003 0.000 0.272 203 H C 0.789 176.136 175.328 0.032 0.000 0.971 203 H CA 0.788 56.849 56.048 0.022 0.000 1.245 203 H CB 0.317 30.099 29.762 0.032 0.000 1.440 203 H HN 0.254 nan 8.280 nan 0.000 0.540 204 M N 0.213 119.872 119.600 0.098 0.000 2.593 204 M HA 0.268 4.746 4.480 -0.003 0.000 0.290 204 M C -0.871 175.422 176.300 -0.011 0.000 1.244 204 M CA -0.842 54.483 55.300 0.042 0.000 0.857 204 M CB 2.294 34.908 32.600 0.023 0.000 1.738 204 M HN -0.207 nan 8.290 nan 0.000 0.461 205 N N 0.288 118.971 118.700 -0.028 0.000 2.426 205 N HA 0.477 5.215 4.740 -0.003 0.000 0.275 205 N C 0.447 175.921 175.510 -0.060 0.000 1.019 205 N CA -0.030 52.996 53.050 -0.040 0.000 0.941 205 N CB 1.761 40.230 38.487 -0.032 0.000 1.123 205 N HN 0.791 nan 8.380 nan 0.000 0.486 206 A N 1.825 124.613 122.820 -0.055 0.000 2.024 206 A HA -0.177 4.141 4.320 -0.003 0.000 0.220 206 A C 1.187 178.737 177.584 -0.056 0.000 1.164 206 A CA 1.579 53.581 52.037 -0.058 0.000 0.643 206 A CB -0.325 18.648 19.000 -0.045 0.000 0.806 206 A HN 0.795 nan 8.150 nan 0.000 0.451 207 D N -0.941 119.430 120.400 -0.047 0.000 2.336 207 D HA 0.042 4.680 4.640 -0.003 0.000 0.228 207 D C -0.224 176.048 176.300 -0.046 0.000 1.120 207 D CA 0.174 54.150 54.000 -0.041 0.000 0.839 207 D CB -0.937 39.845 40.800 -0.030 0.000 0.932 207 D HN 0.087 nan 8.370 nan 0.000 0.509 208 T N 2.227 116.741 114.554 -0.066 0.000 2.761 208 T HA 0.239 4.587 4.350 -0.003 0.000 0.296 208 T C -0.021 174.631 174.700 -0.081 0.000 0.934 208 T CA -0.472 61.585 62.100 -0.072 0.000 1.091 208 T CB 1.052 69.862 68.868 -0.096 0.000 0.896 208 T HN 0.345 nan 8.240 nan 0.000 0.515 209 D N 1.938 122.308 120.400 -0.051 0.000 2.627 209 D HA 0.122 4.761 4.640 -0.003 0.000 0.259 209 D C 1.095 177.386 176.300 -0.016 0.000 1.164 209 D CA -0.845 53.133 54.000 -0.037 0.000 1.087 209 D CB 0.300 41.095 40.800 -0.009 0.000 1.217 209 D HN 0.308 nan 8.370 nan 0.000 0.630 210 Y N 0.579 120.792 120.300 -0.145 0.000 2.114 210 Y HA -0.182 4.366 4.550 -0.003 0.000 0.284 210 Y C 2.681 178.555 175.900 -0.043 0.000 1.143 210 Y CA 2.469 60.486 58.100 -0.138 0.000 1.135 210 Y CB -0.478 37.908 38.460 -0.122 0.000 0.980 210 Y HN 0.314 nan 8.280 nan 0.000 0.499 211 S N 0.237 115.987 115.700 0.084 0.000 2.368 211 S HA -0.193 4.275 4.470 -0.003 0.000 0.225 211 S C 2.081 176.663 174.600 -0.031 0.000 1.030 211 S CA 1.637 59.845 58.200 0.013 0.000 0.999 211 S CB -0.539 62.697 63.200 0.059 0.000 0.844 211 S HN 0.450 nan 8.310 nan 0.000 0.459 212 I N 1.470 122.029 120.570 -0.018 0.000 2.179 212 I HA -0.245 3.923 4.170 -0.003 0.000 0.242 212 I C 2.624 178.726 176.117 -0.024 0.000 1.088 212 I CA 1.174 62.463 61.300 -0.018 0.000 1.357 212 I CB -0.444 37.547 38.000 -0.015 0.000 1.051 212 I HN 0.266 nan 8.210 nan 0.000 0.409 213 A N 0.077 122.867 122.820 -0.050 0.000 1.858 213 A HA -0.275 4.044 4.320 -0.003 0.000 0.216 213 A C 2.263 179.827 177.584 -0.032 0.000 1.190 213 A CA 1.969 53.988 52.037 -0.031 0.000 0.617 213 A CB -0.743 18.230 19.000 -0.047 0.000 0.827 213 A HN 0.427 nan 8.150 nan 0.000 0.443 214 E N -0.507 119.603 120.200 -0.149 0.000 2.038 214 E HA -0.177 4.171 4.350 -0.003 0.000 0.195 214 E C 2.331 178.931 176.600 -0.000 0.000 1.000 214 E CA 1.172 57.495 56.400 -0.129 0.000 0.803 214 E CB -0.295 29.238 29.700 -0.278 0.000 0.750 214 E HN 0.574 nan 8.360 nan 0.000 0.448 215 A N 1.238 124.049 122.820 -0.014 0.000 1.873 215 A HA -0.266 4.053 4.320 -0.003 0.000 0.218 215 A C 2.410 180.011 177.584 0.029 0.000 1.193 215 A CA 2.383 54.425 52.037 0.009 0.000 0.629 215 A CB -1.102 17.899 19.000 0.002 0.000 0.826 215 A HN 0.401 nan 8.150 nan 0.000 0.447 216 A N -1.439 121.406 122.820 0.042 0.000 1.892 216 A HA -0.140 4.178 4.320 -0.003 0.000 0.218 216 A C 2.112 179.746 177.584 0.084 0.000 1.188 216 A CA 1.924 53.995 52.037 0.056 0.000 0.631 216 A CB -0.812 18.230 19.000 0.070 0.000 0.822 216 A HN 0.736 nan 8.150 nan 0.000 0.447 217 F N 1.167 121.107 119.950 -0.018 0.000 2.102 217 F HA -0.150 4.375 4.527 -0.003 0.000 0.298 217 F C 2.103 177.890 175.800 -0.023 0.000 1.105 217 F CA 1.994 59.985 58.000 -0.015 0.000 1.239 217 F CB -0.445 38.538 39.000 -0.028 0.000 0.991 217 F HN 0.305 nan 8.300 nan 0.000 0.474 218 N N -0.019 118.701 118.700 0.033 0.000 2.309 218 N HA -0.146 4.592 4.740 -0.003 0.000 0.182 218 N C 1.097 176.544 175.510 -0.106 0.000 1.018 218 N CA 0.848 53.866 53.050 -0.054 0.000 0.876 218 N CB -0.118 38.382 38.487 0.022 0.000 0.972 218 N HN 0.370 nan 8.380 nan 0.000 0.434 219 K N 0.170 120.521 120.400 -0.082 0.000 2.417 219 K HA 0.110 4.428 4.320 -0.003 0.000 0.196 219 K C 0.724 177.263 176.600 -0.102 0.000 1.023 219 K CA 0.083 56.326 56.287 -0.072 0.000 1.122 219 K CB 0.704 33.183 32.500 -0.035 0.000 0.850 219 K HN 0.133 nan 8.250 nan 0.000 0.521 220 G N 2.297 110.990 108.800 -0.180 0.000 2.198 220 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.260 220 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.260 220 G C 0.360 175.203 174.900 -0.095 0.000 1.025 220 G CA 0.425 45.413 45.100 -0.188 0.000 0.769 220 G HN 0.471 nan 8.290 nan 0.000 0.507 221 E N -1.040 119.127 120.200 -0.054 0.000 2.385 221 E HA 0.167 4.515 4.350 -0.003 0.000 0.194 221 E C 1.076 177.695 176.600 0.031 0.000 1.013 221 E CA 0.966 57.363 56.400 -0.005 0.000 0.866 221 E CB 0.467 30.172 29.700 0.008 0.000 0.832 221 E HN 0.346 nan 8.360 nan 0.000 0.500 222 T N -1.530 113.057 114.554 0.055 0.000 2.912 222 T HA 0.493 4.841 4.350 -0.003 0.000 0.299 222 T C 0.368 175.179 174.700 0.185 0.000 1.052 222 T CA -0.162 62.018 62.100 0.132 0.000 0.996 222 T CB 1.649 70.633 68.868 0.192 0.000 1.070 222 T HN -0.029 nan 8.240 nan 0.000 0.465 223 A N 4.542 127.471 122.820 0.181 0.000 1.872 223 A HA 0.367 4.685 4.320 -0.003 0.000 0.214 223 A C 0.869 178.681 177.584 0.380 0.000 1.187 223 A CA 0.931 53.093 52.037 0.209 0.000 0.614 223 A CB -0.233 18.849 19.000 0.136 0.000 0.826 223 A HN 0.743 nan 8.150 nan 0.000 0.442 224 M N -1.874 117.909 119.600 0.304 0.000 2.591 224 M HA 0.521 5.000 4.480 -0.003 0.000 0.306 224 M C -0.470 175.899 176.300 0.116 0.000 1.190 224 M CA -0.234 55.196 55.300 0.217 0.000 0.889 224 M CB 2.544 35.194 32.600 0.084 0.000 1.728 224 M HN 0.141 nan 8.290 nan 0.000 0.458 225 T N 1.125 115.607 114.554 -0.120 0.000 2.787 225 T HA 0.784 5.132 4.350 -0.003 0.000 0.297 225 T C -1.868 172.761 174.700 -0.118 0.000 1.221 225 T CA -0.585 61.456 62.100 -0.099 0.000 1.006 225 T CB 1.359 70.057 68.868 -0.284 0.000 1.328 225 T HN 0.578 nan 8.240 nan 0.000 0.509 226 I N 3.260 123.838 120.570 0.013 0.000 2.436 226 I HA 0.595 4.763 4.170 -0.003 0.000 0.289 226 I C -0.251 176.004 176.117 0.230 0.000 1.010 226 I CA -0.744 60.575 61.300 0.031 0.000 1.098 226 I CB 1.863 39.798 38.000 -0.109 0.000 1.266 226 I HN 0.540 nan 8.210 nan 0.000 0.434 227 N N 2.657 121.438 118.700 0.135 0.000 3.465 227 N HA 0.494 5.233 4.740 -0.003 0.000 0.244 227 N C -1.125 174.226 175.510 -0.264 0.000 1.454 227 N CA -0.353 52.790 53.050 0.155 0.000 0.865 227 N CB 2.000 40.543 38.487 0.093 0.000 1.439 227 N HN 0.694 nan 8.380 nan 0.000 0.480 228 G N -0.208 107.999 108.800 -0.990 0.000 2.667 228 G HA2 0.536 4.495 3.960 -0.003 0.000 0.310 228 G HA3 0.536 4.495 3.960 -0.003 0.000 0.310 228 G C -2.020 171.871 174.900 -1.683 0.000 1.259 228 G CA -1.152 42.978 45.100 -1.616 0.000 1.019 228 G HN 0.347 nan 8.290 nan 0.000 0.496 229 P HA -0.095 nan 4.420 nan 0.000 0.218 229 P C 1.462 178.139 177.300 -1.039 0.000 1.148 229 P CA 1.506 63.468 63.100 -1.896 0.000 0.822 229 P CB -0.044 30.889 31.700 -1.279 0.000 0.784 230 W N 0.206 121.258 121.300 -0.414 0.000 2.361 230 W HA -0.068 4.591 4.660 -0.002 0.000 0.270 230 W C 1.552 178.015 176.519 -0.093 0.000 1.210 230 W CA 1.128 58.355 57.345 -0.197 0.000 1.174 230 W CB -1.878 27.507 29.460 -0.125 0.000 1.131 230 W HN -0.090 nan 8.180 nan 0.000 0.575 231 A N -1.141 121.437 122.820 -0.404 0.000 2.303 231 A HA 0.185 4.504 4.320 -0.003 0.000 0.217 231 A C 1.493 179.100 177.584 0.037 0.000 1.205 231 A CA 0.198 52.179 52.037 -0.092 0.000 0.875 231 A CB -0.916 17.979 19.000 -0.175 0.000 0.910 231 A HN 0.329 nan 8.150 nan 0.000 0.501 232 W N 1.022 122.252 121.300 -0.118 0.000 2.378 232 W HA -0.130 4.529 4.660 -0.002 0.000 0.313 232 W C 2.791 179.301 176.519 -0.015 0.000 1.197 232 W CA 1.281 58.571 57.345 -0.092 0.000 1.304 232 W CB -1.439 28.016 29.460 -0.009 0.000 1.148 232 W HN 0.500 nan 8.180 nan 0.000 0.494 233 S N 0.111 115.972 115.700 0.270 0.000 2.440 233 S HA -0.245 4.224 4.470 -0.003 0.000 0.238 233 S C 1.634 176.314 174.600 0.132 0.000 1.010 233 S CA 1.586 59.895 58.200 0.182 0.000 0.972 233 S CB -0.892 62.394 63.200 0.143 0.000 0.774 233 S HN 0.439 nan 8.310 nan 0.000 0.501 234 N N 1.248 120.019 118.700 0.119 0.000 2.109 234 N HA -0.048 4.690 4.740 -0.003 0.000 0.188 234 N C 1.866 177.416 175.510 0.067 0.000 1.034 234 N CA 1.688 54.791 53.050 0.089 0.000 0.846 234 N CB -0.235 38.308 38.487 0.093 0.000 1.010 234 N HN 0.533 nan 8.380 nan 0.000 0.425 235 I N 1.045 121.635 120.570 0.033 0.000 2.394 235 I HA -0.203 3.965 4.170 -0.003 0.000 0.251 235 I C 1.519 177.681 176.117 0.075 0.000 1.136 235 I CA 0.827 62.114 61.300 -0.022 0.000 1.425 235 I CB -0.532 37.274 38.000 -0.324 0.000 1.079 235 I HN 0.094 nan 8.210 nan 0.000 0.425 236 D N 1.265 121.755 120.400 0.149 0.000 2.157 236 D HA -0.190 4.448 4.640 -0.003 0.000 0.191 236 D C 2.053 178.424 176.300 0.119 0.000 1.004 236 D CA 2.244 56.363 54.000 0.199 0.000 0.854 236 D CB -0.300 40.596 40.800 0.161 0.000 0.936 236 D HN 0.408 nan 8.370 nan 0.000 0.446 237 T N -2.161 112.444 114.554 0.085 0.000 3.144 237 T HA 0.072 4.420 4.350 -0.003 0.000 0.249 237 T C 1.684 176.408 174.700 0.041 0.000 1.089 237 T CA 0.562 62.696 62.100 0.057 0.000 0.989 237 T CB 0.131 69.030 68.868 0.051 0.000 0.992 237 T HN 0.088 nan 8.240 nan 0.000 0.540 238 S N 1.596 117.322 115.700 0.042 0.000 2.436 238 S HA 0.020 4.489 4.470 -0.003 0.000 0.228 238 S C 0.989 175.594 174.600 0.009 0.000 1.014 238 S CA 0.173 58.383 58.200 0.016 0.000 0.950 238 S CB -0.489 62.712 63.200 0.001 0.000 0.784 238 S HN 0.430 nan 8.310 nan 0.000 0.504 239 K N 0.422 120.843 120.400 0.035 0.000 3.035 239 K HA -0.091 4.228 4.320 -0.003 0.000 0.262 239 K C -0.471 176.127 176.600 -0.004 0.000 1.024 239 K CA 0.649 56.950 56.287 0.024 0.000 0.748 239 K CB -2.533 29.969 32.500 0.004 0.000 1.247 239 K HN 0.379 nan 8.250 nan 0.000 0.482 240 V N 1.105 121.013 119.914 -0.010 0.000 2.843 240 V HA -0.001 4.118 4.120 -0.003 0.000 0.305 240 V C 0.954 177.059 176.094 0.019 0.000 1.065 240 V CA -0.418 61.845 62.300 -0.061 0.000 1.116 240 V CB 1.058 32.750 31.823 -0.218 0.000 0.968 240 V HN 0.343 nan 8.190 nan 0.000 0.487 241 N N 3.990 122.665 118.700 -0.043 0.000 2.439 241 N HA 0.198 4.936 4.740 -0.003 0.000 0.243 241 N C -0.948 174.510 175.510 -0.086 0.000 1.088 241 N CA -0.309 52.690 53.050 -0.084 0.000 0.940 241 N CB 0.045 38.473 38.487 -0.099 0.000 1.180 241 N HN 0.605 nan 8.380 nan 0.000 0.505 242 Y N 0.485 120.690 120.300 -0.158 0.000 2.377 242 Y HA 0.819 5.367 4.550 -0.002 0.000 0.339 242 Y C 0.382 176.037 175.900 -0.408 0.000 1.011 242 Y CA -1.411 56.575 58.100 -0.189 0.000 1.093 242 Y CB 0.868 39.361 38.460 0.056 0.000 1.201 242 Y HN 0.285 nan 8.280 nan 0.000 0.455 243 G N 1.829 110.191 108.800 -0.731 0.000 2.434 243 G HA2 0.587 4.545 3.960 -0.003 0.000 0.330 243 G HA3 0.587 4.545 3.960 -0.003 0.000 0.330 243 G C -1.731 172.969 174.900 -0.333 0.000 1.155 243 G CA -1.050 43.512 45.100 -0.898 0.000 0.917 243 G HN 0.689 nan 8.290 nan 0.000 0.493 244 V N 0.268 120.145 119.914 -0.061 0.000 2.525 244 V HA 0.751 4.869 4.120 -0.003 0.000 0.299 244 V C 0.101 176.262 176.094 0.111 0.000 1.034 244 V CA -0.438 61.901 62.300 0.066 0.000 0.863 244 V CB 1.395 33.191 31.823 -0.045 0.000 0.999 244 V HN 1.028 nan 8.190 nan 0.000 0.423 245 T N 2.636 117.270 114.554 0.134 0.000 2.645 245 T HA 0.530 4.878 4.350 -0.003 0.000 0.300 245 T C -0.966 173.737 174.700 0.005 0.000 1.210 245 T CA -0.296 61.846 62.100 0.070 0.000 1.034 245 T CB 1.813 70.728 68.868 0.079 0.000 1.537 245 T HN 0.313 nan 8.240 nan 0.000 0.492 246 V N 2.857 122.750 119.914 -0.035 0.000 2.673 246 V HA 0.224 4.342 4.120 -0.003 0.000 0.303 246 V C 0.647 176.687 176.094 -0.090 0.000 1.046 246 V CA -0.016 62.249 62.300 -0.058 0.000 1.126 246 V CB 0.146 31.929 31.823 -0.066 0.000 0.934 246 V HN 0.614 nan 8.190 nan 0.000 0.487 247 L N 6.960 128.134 121.223 -0.081 0.000 2.483 247 L HA 0.213 4.551 4.340 -0.003 0.000 0.276 247 L C -1.956 174.825 176.870 -0.148 0.000 1.213 247 L CA -1.329 53.442 54.840 -0.114 0.000 0.843 247 L CB 0.109 42.144 42.059 -0.040 0.000 1.107 247 L HN 0.477 nan 8.230 nan 0.000 0.487 248 P HA 0.048 nan 4.420 nan 0.000 0.269 248 P C -0.438 176.824 177.300 -0.063 0.000 1.215 248 P CA -0.392 62.503 63.100 -0.340 0.000 0.780 248 P CB 0.370 31.565 31.700 -0.841 0.000 0.898 249 T N -0.826 113.734 114.554 0.010 0.000 2.849 249 T HA 0.558 4.906 4.350 -0.003 0.000 0.284 249 T C -0.745 174.147 174.700 0.320 0.000 1.004 249 T CA -0.349 61.829 62.100 0.129 0.000 1.021 249 T CB 0.308 69.194 68.868 0.029 0.000 1.013 249 T HN 0.240 nan 8.240 nan 0.000 0.527 250 F N 0.837 120.822 119.950 0.058 0.000 2.561 250 F HA 0.497 5.023 4.527 -0.003 0.000 0.313 250 F C 0.279 176.020 175.800 -0.098 0.000 1.126 250 F CA -1.258 56.706 58.000 -0.059 0.000 0.918 250 F CB 1.490 40.365 39.000 -0.208 0.000 1.199 250 F HN 0.889 nan 8.300 nan 0.000 0.444 251 K N 4.680 124.615 120.400 -0.774 0.000 3.071 251 K HA -0.207 4.111 4.320 -0.003 0.000 0.262 251 K C 0.960 177.385 176.600 -0.291 0.000 0.977 251 K CA 0.968 56.873 56.287 -0.636 0.000 0.721 251 K CB -1.491 30.477 32.500 -0.887 0.000 1.293 251 K HN 1.415 nan 8.250 nan 0.000 0.475 252 G N -0.974 107.718 108.800 -0.180 0.000 2.363 252 G HA2 -0.333 3.626 3.960 -0.003 0.000 0.238 252 G HA3 -0.333 3.626 3.960 -0.003 0.000 0.238 252 G C -0.042 174.819 174.900 -0.064 0.000 1.062 252 G CA 0.431 45.469 45.100 -0.102 0.000 0.629 252 G HN 0.296 nan 8.290 nan 0.000 0.514 253 Q N 1.623 121.387 119.800 -0.060 0.000 2.299 253 Q HA 0.479 4.817 4.340 -0.003 0.000 0.246 253 Q C -2.406 173.601 176.000 0.012 0.000 0.935 253 Q CA -2.005 53.783 55.803 -0.024 0.000 0.887 253 Q CB 0.690 29.415 28.738 -0.021 0.000 1.223 253 Q HN 0.262 nan 8.270 nan 0.000 0.439 254 P HA 0.000 nan 4.420 nan 0.000 0.267 254 P C -0.382 176.929 177.300 0.018 0.000 1.200 254 P CA 0.305 63.405 63.100 0.000 0.000 0.772 254 P CB 0.531 32.211 31.700 -0.033 0.000 0.855 255 S N 1.966 117.697 115.700 0.053 0.000 2.573 255 S HA 0.068 4.537 4.470 -0.003 0.000 0.277 255 S C 0.530 175.102 174.600 -0.046 0.000 1.346 255 S CA 0.098 58.319 58.200 0.036 0.000 1.034 255 S CB 0.011 63.293 63.200 0.138 0.000 0.879 255 S HN 0.333 nan 8.310 nan 0.000 0.528 256 K N 2.677 123.011 120.400 -0.109 0.000 2.762 256 K HA 0.253 4.572 4.320 -0.003 0.000 0.180 256 K C -2.641 173.877 176.600 -0.138 0.000 1.067 256 K CA -1.955 54.252 56.287 -0.133 0.000 0.973 256 K CB 0.772 33.174 32.500 -0.163 0.000 1.290 256 K HN 0.391 nan 8.250 nan 0.000 0.604 257 P HA 0.037 nan 4.420 nan 0.000 0.275 257 P C -0.344 176.909 177.300 -0.080 0.000 1.228 257 P CA -0.229 62.819 63.100 -0.087 0.000 0.786 257 P CB 0.571 32.225 31.700 -0.076 0.000 0.927 258 F N 0.813 120.757 119.950 -0.010 0.000 2.506 258 F HA 0.107 4.632 4.527 -0.003 0.000 0.351 258 F C 0.921 176.754 175.800 0.055 0.000 1.136 258 F CA 0.559 58.587 58.000 0.047 0.000 1.298 258 F CB 0.309 39.365 39.000 0.094 0.000 1.145 258 F HN 0.012 nan 8.300 nan 0.000 0.593 259 V N 1.765 121.891 119.914 0.353 0.000 2.540 259 V HA 0.755 4.874 4.120 -0.003 0.000 0.302 259 V C 0.178 176.432 176.094 0.266 0.000 1.035 259 V CA -0.780 61.665 62.300 0.243 0.000 0.873 259 V CB 1.460 33.384 31.823 0.167 0.000 0.992 259 V HN 0.902 nan 8.190 nan 0.000 0.428 260 G N 2.421 111.351 108.800 0.217 0.000 2.482 260 G HA2 0.670 4.629 3.960 -0.003 0.000 0.317 260 G HA3 0.670 4.629 3.960 -0.003 0.000 0.317 260 G C -1.474 173.441 174.900 0.026 0.000 1.241 260 G CA -0.617 44.598 45.100 0.191 0.000 0.967 260 G HN 0.572 nan 8.290 nan 0.000 0.482 261 V N 2.707 122.582 119.914 -0.064 0.000 2.419 261 V HA 0.245 4.364 4.120 -0.003 0.000 0.287 261 V C -0.197 175.844 176.094 -0.087 0.000 1.017 261 V CA -0.724 61.487 62.300 -0.147 0.000 0.844 261 V CB 1.302 32.923 31.823 -0.338 0.000 1.011 261 V HN 0.753 nan 8.190 nan 0.000 0.429 262 L N 5.208 126.394 121.223 -0.061 0.000 2.513 262 L HA 0.381 4.720 4.340 -0.003 0.000 0.272 262 L C 0.362 177.213 176.870 -0.032 0.000 1.187 262 L CA 1.407 56.221 54.840 -0.043 0.000 0.895 262 L CB 0.595 42.667 42.059 0.022 0.000 1.147 262 L HN 0.764 nan 8.230 nan 0.000 0.483 263 S N 3.525 119.167 115.700 -0.097 0.000 2.548 263 S HA 0.858 5.327 4.470 -0.003 0.000 0.286 263 S C -0.681 173.870 174.600 -0.081 0.000 1.098 263 S CA -0.492 57.643 58.200 -0.107 0.000 0.930 263 S CB 1.823 64.888 63.200 -0.225 0.000 1.070 263 S HN 0.871 nan 8.310 nan 0.000 0.480 264 A N 1.538 124.281 122.820 -0.128 0.000 2.260 264 A HA 0.800 5.119 4.320 -0.003 0.000 0.314 264 A C 0.317 177.954 177.584 0.088 0.000 1.257 264 A CA -0.526 51.260 52.037 -0.418 0.000 0.871 264 A CB 0.322 18.791 19.000 -0.886 0.000 1.166 264 A HN 0.939 nan 8.150 nan 0.000 0.522 265 G N 1.043 109.936 108.800 0.155 0.000 2.473 265 G HA2 0.619 4.577 3.960 -0.003 0.000 0.321 265 G HA3 0.619 4.577 3.960 -0.003 0.000 0.321 265 G C -0.772 174.113 174.900 -0.025 0.000 1.200 265 G CA -0.645 44.519 45.100 0.106 0.000 0.963 265 G HN 0.680 nan 8.290 nan 0.000 0.483 266 I N 1.000 121.574 120.570 0.007 0.000 2.441 266 I HA 0.210 4.379 4.170 -0.003 0.000 0.295 266 I C -0.310 175.813 176.117 0.010 0.000 0.994 266 I CA -1.067 60.242 61.300 0.014 0.000 1.144 266 I CB 2.045 40.081 38.000 0.061 0.000 1.314 266 I HN 0.296 nan 8.210 nan 0.000 0.445 267 N N 3.730 122.442 118.700 0.019 0.000 2.475 267 N HA 0.129 4.868 4.740 -0.003 0.000 0.267 267 N C 0.809 176.314 175.510 -0.007 0.000 1.169 267 N CA 0.247 53.320 53.050 0.038 0.000 0.947 267 N CB 1.603 40.091 38.487 0.003 0.000 1.061 267 N HN 0.778 nan 8.380 nan 0.000 0.466 268 A N 4.132 126.940 122.820 -0.019 0.000 1.940 268 A HA -0.151 4.167 4.320 -0.003 0.000 0.219 268 A C 2.033 179.590 177.584 -0.045 0.000 1.176 268 A CA 2.058 54.077 52.037 -0.030 0.000 0.631 268 A CB -0.836 18.141 19.000 -0.038 0.000 0.814 268 A HN 0.769 nan 8.150 nan 0.000 0.446 269 A N -0.605 122.172 122.820 -0.072 0.000 1.898 269 A HA 0.115 4.434 4.320 -0.003 0.000 0.216 269 A C 1.723 179.270 177.584 -0.062 0.000 1.181 269 A CA 1.116 53.105 52.037 -0.080 0.000 0.620 269 A CB -0.930 17.999 19.000 -0.119 0.000 0.819 269 A HN 0.650 nan 8.150 nan 0.000 0.442 270 S N 0.480 116.145 115.700 -0.058 0.000 2.573 270 S HA 0.135 4.603 4.470 -0.003 0.000 0.297 270 S C -0.921 173.661 174.600 -0.030 0.000 1.280 270 S CA -0.352 57.819 58.200 -0.048 0.000 1.061 270 S CB 0.711 63.885 63.200 -0.043 0.000 0.812 270 S HN 0.331 nan 8.310 nan 0.000 0.500 271 P HA 0.067 nan 4.420 nan 0.000 0.235 271 P C -0.084 177.214 177.300 -0.003 0.000 1.177 271 P CA 0.455 63.546 63.100 -0.015 0.000 0.785 271 P CB 0.021 31.711 31.700 -0.016 0.000 0.885 272 N N 0.701 119.399 118.700 -0.004 0.000 2.466 272 N HA 0.081 4.819 4.740 -0.003 0.000 0.251 272 N C 1.034 176.557 175.510 0.023 0.000 1.164 272 N CA -0.021 53.036 53.050 0.011 0.000 0.888 272 N CB 0.071 38.561 38.487 0.005 0.000 1.177 272 N HN 0.254 nan 8.380 nan 0.000 0.498 273 K N 0.937 121.350 120.400 0.023 0.000 2.103 273 K HA -0.175 4.144 4.320 -0.003 0.000 0.207 273 K C 1.050 177.683 176.600 0.056 0.000 1.048 273 K CA 1.445 57.754 56.287 0.036 0.000 0.930 273 K CB 0.204 32.721 32.500 0.029 0.000 0.716 273 K HN 0.266 nan 8.250 nan 0.000 0.444 274 E N 0.502 120.735 120.200 0.055 0.000 2.250 274 E HA -0.012 4.336 4.350 -0.003 0.000 0.192 274 E C 1.702 178.360 176.600 0.095 0.000 0.986 274 E CA 0.404 56.845 56.400 0.068 0.000 0.849 274 E CB 0.026 29.760 29.700 0.056 0.000 0.797 274 E HN 0.154 nan 8.360 nan 0.000 0.482 275 L N 0.420 121.704 121.223 0.102 0.000 2.240 275 L HA 0.028 4.366 4.340 -0.003 0.000 0.211 275 L C 2.245 179.197 176.870 0.136 0.000 1.106 275 L CA 0.723 55.663 54.840 0.167 0.000 0.793 275 L CB -0.255 41.899 42.059 0.159 0.000 0.927 275 L HN 0.213 nan 8.230 nan 0.000 0.446 276 A N 0.276 123.139 122.820 0.071 0.000 1.840 276 A HA -0.203 4.116 4.320 -0.003 0.000 0.214 276 A C 2.350 179.976 177.584 0.069 0.000 1.198 276 A CA 1.512 53.580 52.037 0.051 0.000 0.608 276 A CB -0.446 18.582 19.000 0.047 0.000 0.839 276 A HN 0.250 nan 8.150 nan 0.000 0.443 277 K N 0.142 120.590 120.400 0.081 0.000 2.052 277 K HA -0.330 3.988 4.320 -0.003 0.000 0.215 277 K C 1.946 178.530 176.600 -0.027 0.000 1.053 277 K CA 2.422 58.741 56.287 0.053 0.000 0.934 277 K CB -0.326 32.230 32.500 0.095 0.000 0.717 277 K HN 0.508 nan 8.250 nan 0.000 0.450 278 E N 0.019 120.263 120.200 0.074 0.000 2.035 278 E HA -0.256 4.093 4.350 -0.003 0.000 0.204 278 E C 1.918 178.603 176.600 0.141 0.000 1.025 278 E CA 2.204 58.699 56.400 0.159 0.000 0.835 278 E CB -0.587 29.293 29.700 0.300 0.000 0.764 278 E HN 0.415 nan 8.360 nan 0.000 0.457 279 F N 0.645 120.498 119.950 -0.161 0.000 2.120 279 F HA -0.199 4.326 4.527 -0.002 0.000 0.300 279 F C 1.851 177.531 175.800 -0.201 0.000 1.095 279 F CA 1.720 59.417 58.000 -0.504 0.000 1.249 279 F CB -0.202 38.248 39.000 -0.915 0.000 0.995 279 F HN 0.083 nan 8.300 nan 0.000 0.480 280 L N -0.246 120.852 121.223 -0.210 0.000 2.023 280 L HA -0.160 4.178 4.340 -0.003 0.000 0.205 280 L C 2.469 179.117 176.870 -0.371 0.000 1.073 280 L CA 1.674 56.297 54.840 -0.361 0.000 0.745 280 L CB -0.816 40.922 42.059 -0.534 0.000 0.900 280 L HN 0.133 nan 8.230 nan 0.000 0.435 281 E N 0.029 119.976 120.200 -0.421 0.000 2.106 281 E HA -0.146 4.203 4.350 -0.003 0.000 0.192 281 E C 1.406 178.011 176.600 0.009 0.000 0.984 281 E CA 0.986 57.149 56.400 -0.394 0.000 0.806 281 E CB 0.094 29.401 29.700 -0.655 0.000 0.750 281 E HN 0.478 nan 8.360 nan 0.000 0.458 282 N N -1.291 117.428 118.700 0.031 0.000 2.250 282 N HA 0.035 4.773 4.740 -0.003 0.000 0.190 282 N C 0.616 176.073 175.510 -0.088 0.000 1.116 282 N CA 0.448 53.534 53.050 0.061 0.000 0.881 282 N CB 0.482 39.059 38.487 0.151 0.000 1.006 282 N HN 0.168 nan 8.380 nan 0.000 0.491 283 Y N -0.202 119.999 120.300 -0.165 0.000 2.673 283 Y HA 0.246 4.795 4.550 -0.002 0.000 0.278 283 Y C 1.818 177.521 175.900 -0.327 0.000 1.127 283 Y CA -0.148 57.817 58.100 -0.225 0.000 1.261 283 Y CB -0.154 38.158 38.460 -0.245 0.000 1.412 283 Y HN -0.132 nan 8.280 nan 0.000 0.496 284 L N -0.023 120.988 121.223 -0.353 0.000 2.084 284 L HA 0.123 4.462 4.340 -0.003 0.000 0.202 284 L C 0.883 177.685 176.870 -0.114 0.000 1.074 284 L CA 1.597 56.276 54.840 -0.269 0.000 0.757 284 L CB -0.500 41.382 42.059 -0.296 0.000 0.918 284 L HN 0.085 nan 8.230 nan 0.000 0.444 285 L N 1.523 122.713 121.223 -0.054 0.000 2.803 285 L HA 0.128 4.466 4.340 -0.003 0.000 0.241 285 L C -0.056 176.821 176.870 0.011 0.000 1.404 285 L CA 0.018 54.879 54.840 0.034 0.000 1.211 285 L CB -1.603 40.571 42.059 0.193 0.000 1.585 285 L HN 0.460 nan 8.230 nan 0.000 0.430 286 T N -6.574 107.942 114.554 -0.063 0.000 2.887 286 T HA 0.295 4.644 4.350 -0.003 0.000 0.292 286 T C 0.516 175.117 174.700 -0.165 0.000 1.087 286 T CA -0.829 61.220 62.100 -0.086 0.000 1.009 286 T CB 1.999 70.807 68.868 -0.100 0.000 1.203 286 T HN -0.046 nan 8.240 nan 0.000 0.518 287 D N 0.470 120.778 120.400 -0.152 0.000 2.117 287 D HA -0.029 4.609 4.640 -0.003 0.000 0.197 287 D C 1.818 177.904 176.300 -0.357 0.000 0.987 287 D CA 1.422 55.260 54.000 -0.270 0.000 0.829 287 D CB -0.137 40.632 40.800 -0.051 0.000 0.961 287 D HN 0.738 nan 8.370 nan 0.000 0.460 288 E N 0.108 120.190 120.200 -0.197 0.000 2.038 288 E HA -0.086 4.262 4.350 -0.003 0.000 0.195 288 E C 2.226 178.722 176.600 -0.173 0.000 1.000 288 E CA 1.425 57.733 56.400 -0.153 0.000 0.803 288 E CB -0.624 29.016 29.700 -0.100 0.000 0.750 288 E HN 0.329 nan 8.360 nan 0.000 0.448 289 G N 0.440 109.137 108.800 -0.171 0.000 2.404 289 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.215 289 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.215 289 G C 1.523 176.324 174.900 -0.164 0.000 1.174 289 G CA 0.528 45.547 45.100 -0.135 0.000 0.780 289 G HN 0.117 nan 8.290 nan 0.000 0.537 290 L N 0.111 121.177 121.223 -0.261 0.000 2.093 290 L HA -0.015 4.324 4.340 -0.003 0.000 0.208 290 L C 2.734 179.403 176.870 -0.336 0.000 1.085 290 L CA 1.236 55.913 54.840 -0.272 0.000 0.755 290 L CB -0.387 41.485 42.059 -0.313 0.000 0.904 290 L HN 0.364 nan 8.230 nan 0.000 0.435 291 E N 0.520 120.393 120.200 -0.545 0.000 2.077 291 E HA -0.247 4.102 4.350 -0.003 0.000 0.193 291 E C 2.221 178.768 176.600 -0.088 0.000 0.989 291 E CA 1.242 57.468 56.400 -0.290 0.000 0.800 291 E CB 0.063 29.618 29.700 -0.242 0.000 0.746 291 E HN 0.456 nan 8.360 nan 0.000 0.452 292 A N 0.481 123.245 122.820 -0.093 0.000 1.877 292 A HA -0.165 4.154 4.320 -0.003 0.000 0.216 292 A C 2.414 179.981 177.584 -0.029 0.000 1.186 292 A CA 1.658 53.672 52.037 -0.039 0.000 0.620 292 A CB -0.794 18.192 19.000 -0.023 0.000 0.822 292 A HN 0.223 nan 8.150 nan 0.000 0.443 293 V N 0.733 120.624 119.914 -0.038 0.000 2.343 293 V HA -0.278 3.840 4.120 -0.003 0.000 0.247 293 V C 2.408 178.495 176.094 -0.011 0.000 1.051 293 V CA 2.363 64.643 62.300 -0.033 0.000 1.036 293 V CB -1.217 30.585 31.823 -0.035 0.000 0.654 293 V HN 0.724 nan 8.190 nan 0.000 0.451 294 N N 0.296 119.011 118.700 0.024 0.000 2.104 294 N HA -0.183 4.555 4.740 -0.003 0.000 0.190 294 N C 1.805 177.344 175.510 0.049 0.000 1.024 294 N CA 1.466 54.562 53.050 0.077 0.000 0.853 294 N CB -0.191 38.409 38.487 0.189 0.000 1.008 294 N HN 0.421 nan 8.380 nan 0.000 0.424 295 K N -0.199 120.220 120.400 0.032 0.000 2.074 295 K HA -0.186 4.133 4.320 -0.003 0.000 0.209 295 K C 1.372 177.967 176.600 -0.009 0.000 1.048 295 K CA 1.559 57.856 56.287 0.017 0.000 0.926 295 K CB -0.256 32.250 32.500 0.009 0.000 0.713 295 K HN 0.314 nan 8.250 nan 0.000 0.444 296 D N 0.266 120.645 120.400 -0.036 0.000 2.103 296 D HA -0.038 4.600 4.640 -0.003 0.000 0.199 296 D C 0.108 176.360 176.300 -0.079 0.000 0.978 296 D CA 1.258 55.209 54.000 -0.081 0.000 0.829 296 D CB 0.400 41.118 40.800 -0.138 0.000 0.981 296 D HN -0.095 nan 8.370 nan 0.000 0.464 297 K N -0.279 120.088 120.400 -0.055 0.000 2.588 297 K HA 0.252 4.571 4.320 -0.003 0.000 0.250 297 K C -2.764 173.841 176.600 0.008 0.000 0.972 297 K CA -1.800 54.468 56.287 -0.030 0.000 0.821 297 K CB 2.402 34.867 32.500 -0.058 0.000 1.249 297 K HN -0.106 nan 8.250 nan 0.000 0.442 298 P HA -0.030 nan 4.420 nan 0.000 0.262 298 P C 0.434 177.766 177.300 0.054 0.000 1.182 298 P CA 0.163 63.304 63.100 0.068 0.000 0.761 298 P CB 0.673 32.432 31.700 0.097 0.000 0.795 299 L N 1.909 123.175 121.223 0.072 0.000 2.395 299 L HA 0.070 4.409 4.340 -0.003 0.000 0.218 299 L C 1.638 178.532 176.870 0.041 0.000 1.130 299 L CA 1.132 56.007 54.840 0.058 0.000 0.826 299 L CB -0.872 41.242 42.059 0.092 0.000 0.941 299 L HN 0.738 nan 8.230 nan 0.000 0.451 300 G N -0.011 108.824 108.800 0.058 0.000 2.598 300 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.244 300 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.244 300 G C 0.033 174.970 174.900 0.062 0.000 1.302 300 G CA -0.428 44.704 45.100 0.053 0.000 0.903 300 G HN 0.487 nan 8.290 nan 0.000 0.575 301 A N -0.461 122.390 122.820 0.053 0.000 2.520 301 A HA 0.607 4.925 4.320 -0.003 0.000 0.245 301 A C 1.036 178.646 177.584 0.044 0.000 1.072 301 A CA 0.882 52.944 52.037 0.042 0.000 0.761 301 A CB -0.146 18.873 19.000 0.031 0.000 1.004 301 A HN 2.342 nan 8.150 nan 0.000 0.499 302 V N -0.442 119.510 119.914 0.064 0.000 3.093 302 V HA 0.802 4.920 4.120 -0.003 0.000 0.320 302 V C 1.029 177.185 176.094 0.103 0.000 1.093 302 V CA -0.052 62.305 62.300 0.095 0.000 1.016 302 V CB 1.152 33.079 31.823 0.173 0.000 1.096 302 V HN 1.222 nan 8.190 nan 0.000 0.452 303 A N 1.037 123.896 122.820 0.065 0.000 2.030 303 A HA 0.280 4.598 4.320 -0.003 0.000 0.215 303 A C 1.186 178.828 177.584 0.096 0.000 1.164 303 A CA 0.511 52.572 52.037 0.040 0.000 0.697 303 A CB -0.414 18.491 19.000 -0.157 0.000 0.827 303 A HN 0.959 nan 8.150 nan 0.000 0.457 304 L N 1.430 122.690 121.223 0.062 0.000 2.536 304 L HA 0.172 4.511 4.340 -0.003 0.000 0.282 304 L C 1.055 177.937 176.870 0.021 0.000 1.147 304 L CA 0.183 55.020 54.840 -0.004 0.000 0.936 304 L CB -0.321 41.759 42.059 0.035 0.000 1.279 304 L HN 0.303 nan 8.230 nan 0.000 0.461 305 K N 1.472 121.752 120.400 -0.200 0.000 2.049 305 K HA -0.311 4.007 4.320 -0.003 0.000 0.219 305 K C 2.058 178.632 176.600 -0.044 0.000 1.056 305 K CA 2.419 58.522 56.287 -0.307 0.000 0.946 305 K CB -0.363 31.816 32.500 -0.536 0.000 0.723 305 K HN 0.903 nan 8.250 nan 0.000 0.453 306 S N 0.221 115.901 115.700 -0.034 0.000 2.359 306 S HA -0.248 4.221 4.470 -0.003 0.000 0.224 306 S C 2.101 176.764 174.600 0.105 0.000 1.035 306 S CA 1.452 59.667 58.200 0.025 0.000 1.018 306 S CB -0.709 62.502 63.200 0.019 0.000 0.876 306 S HN 0.403 nan 8.310 nan 0.000 0.448 307 Y N 2.443 122.742 120.300 -0.002 0.000 2.337 307 Y HA 0.136 4.684 4.550 -0.003 0.000 0.293 307 Y C 2.454 178.383 175.900 0.048 0.000 1.123 307 Y CA 1.244 59.355 58.100 0.018 0.000 1.201 307 Y CB -0.576 37.891 38.460 0.012 0.000 1.011 307 Y HN 0.385 nan 8.280 nan 0.000 0.545 308 E N 0.868 121.093 120.200 0.042 0.000 2.085 308 E HA -0.233 4.116 4.350 -0.003 0.000 0.194 308 E C 1.787 178.374 176.600 -0.022 0.000 0.994 308 E CA 2.119 58.525 56.400 0.011 0.000 0.801 308 E CB -0.256 29.577 29.700 0.222 0.000 0.743 308 E HN 0.600 nan 8.360 nan 0.000 0.453 309 E N -0.045 120.173 120.200 0.030 0.000 2.209 309 E HA -0.188 4.161 4.350 -0.003 0.000 0.196 309 E C 1.987 178.565 176.600 -0.037 0.000 0.993 309 E CA 1.153 57.563 56.400 0.017 0.000 0.819 309 E CB -0.015 29.704 29.700 0.033 0.000 0.745 309 E HN 0.287 nan 8.360 nan 0.000 0.477 310 E N 0.508 120.654 120.200 -0.089 0.000 2.028 310 E HA -0.123 4.226 4.350 -0.003 0.000 0.190 310 E C 2.252 178.741 176.600 -0.185 0.000 0.984 310 E CA 0.753 57.077 56.400 -0.126 0.000 0.800 310 E CB -0.200 29.418 29.700 -0.138 0.000 0.758 310 E HN 0.312 nan 8.360 nan 0.000 0.448 311 L N 0.772 121.803 121.223 -0.319 0.000 2.131 311 L HA -0.121 4.217 4.340 -0.003 0.000 0.210 311 L C 2.434 179.234 176.870 -0.116 0.000 1.092 311 L CA 0.894 55.584 54.840 -0.251 0.000 0.759 311 L CB -0.579 41.297 42.059 -0.305 0.000 0.903 311 L HN 0.035 nan 8.230 nan 0.000 0.435 312 A N 0.167 122.935 122.820 -0.087 0.000 2.194 312 A HA -0.241 4.077 4.320 -0.003 0.000 0.220 312 A C 2.252 179.807 177.584 -0.048 0.000 1.162 312 A CA 1.553 53.562 52.037 -0.047 0.000 0.674 312 A CB -0.431 18.555 19.000 -0.023 0.000 0.789 312 A HN 0.394 nan 8.150 nan 0.000 0.470 313 K N 0.077 120.443 120.400 -0.057 0.000 2.044 313 K HA -0.165 4.153 4.320 -0.003 0.000 0.210 313 K C 0.579 177.141 176.600 -0.063 0.000 1.049 313 K CA 1.114 57.369 56.287 -0.053 0.000 0.927 313 K CB -0.225 32.245 32.500 -0.050 0.000 0.713 313 K HN 0.464 nan 8.250 nan 0.000 0.443 314 D N 1.280 121.639 120.400 -0.069 0.000 2.346 314 D HA -0.011 4.627 4.640 -0.003 0.000 0.267 314 D C -1.605 174.638 176.300 -0.094 0.000 1.320 314 D CA -1.838 52.108 54.000 -0.091 0.000 0.951 314 D CB 1.034 41.788 40.800 -0.076 0.000 1.079 314 D HN 0.030 nan 8.370 nan 0.000 0.509 315 P HA -0.150 nan 4.420 nan 0.000 0.221 315 P C 1.123 178.367 177.300 -0.093 0.000 1.145 315 P CA 0.766 63.813 63.100 -0.088 0.000 0.795 315 P CB 0.386 32.031 31.700 -0.091 0.000 0.775 316 R N -0.260 120.131 120.500 -0.182 0.000 2.081 316 R HA -0.016 4.322 4.340 -0.003 0.000 0.235 316 R C 2.575 178.888 176.300 0.021 0.000 1.131 316 R CA 1.186 57.147 56.100 -0.231 0.000 0.960 316 R CB -0.786 29.052 30.300 -0.769 0.000 0.856 316 R HN 0.251 nan 8.270 nan 0.000 0.436 317 I N 0.577 121.178 120.570 0.053 0.000 2.439 317 I HA -0.186 3.982 4.170 -0.003 0.000 0.251 317 I C 2.557 178.715 176.117 0.068 0.000 1.139 317 I CA 0.855 62.250 61.300 0.159 0.000 1.438 317 I CB -0.336 37.728 38.000 0.108 0.000 1.085 317 I HN 0.181 nan 8.210 nan 0.000 0.427 318 A N 0.973 123.802 122.820 0.015 0.000 1.902 318 A HA -0.185 4.133 4.320 -0.003 0.000 0.217 318 A C 2.566 180.151 177.584 0.002 0.000 1.181 318 A CA 1.946 53.981 52.037 -0.003 0.000 0.623 318 A CB -0.822 18.167 19.000 -0.019 0.000 0.818 318 A HN 0.413 nan 8.150 nan 0.000 0.443 319 A N -1.015 121.815 122.820 0.018 0.000 1.858 319 A HA -0.091 4.227 4.320 -0.003 0.000 0.216 319 A C 2.308 179.911 177.584 0.032 0.000 1.190 319 A CA 2.376 54.426 52.037 0.022 0.000 0.617 319 A CB -1.481 17.543 19.000 0.040 0.000 0.827 319 A HN 0.428 nan 8.150 nan 0.000 0.443 320 T N -0.169 114.438 114.554 0.088 0.000 2.592 320 T HA -0.301 4.047 4.350 -0.003 0.000 0.267 320 T C 1.946 176.650 174.700 0.005 0.000 1.060 320 T CA 2.437 64.580 62.100 0.073 0.000 1.167 320 T CB -0.359 68.584 68.868 0.125 0.000 0.863 320 T HN 0.515 nan 8.240 nan 0.000 0.431 321 M N 1.325 120.918 119.600 -0.012 0.000 2.132 321 M HA -0.007 4.472 4.480 -0.003 0.000 0.263 321 M C 2.119 178.343 176.300 -0.126 0.000 1.065 321 M CA 1.816 57.071 55.300 -0.076 0.000 1.122 321 M CB -0.497 32.039 32.600 -0.106 0.000 1.365 321 M HN 0.315 nan 8.290 nan 0.000 0.411 322 E N -0.075 120.072 120.200 -0.089 0.000 2.070 322 E HA -0.260 4.088 4.350 -0.003 0.000 0.197 322 E C 1.719 178.250 176.600 -0.116 0.000 1.004 322 E CA 1.898 58.239 56.400 -0.098 0.000 0.805 322 E CB -0.221 29.442 29.700 -0.062 0.000 0.744 322 E HN 0.604 nan 8.360 nan 0.000 0.451 323 N N 0.239 118.888 118.700 -0.085 0.000 2.120 323 N HA -0.150 4.588 4.740 -0.003 0.000 0.188 323 N C 1.738 177.171 175.510 -0.128 0.000 1.024 323 N CA 1.356 54.355 53.050 -0.086 0.000 0.852 323 N CB -0.426 38.033 38.487 -0.047 0.000 1.003 323 N HN 0.317 nan 8.380 nan 0.000 0.424 324 A N 1.390 124.127 122.820 -0.139 0.000 1.902 324 A HA -0.172 4.146 4.320 -0.003 0.000 0.217 324 A C 2.100 179.401 177.584 -0.472 0.000 1.181 324 A CA 1.317 53.240 52.037 -0.189 0.000 0.623 324 A CB -0.626 18.329 19.000 -0.076 0.000 0.818 324 A HN 0.363 nan 8.150 nan 0.000 0.443 325 Q N -0.714 118.743 119.800 -0.572 0.000 2.291 325 Q HA -0.079 4.259 4.340 -0.003 0.000 0.205 325 Q C 1.425 177.178 176.000 -0.412 0.000 0.970 325 Q CA 1.276 56.637 55.803 -0.736 0.000 0.876 325 Q CB -0.083 28.360 28.738 -0.491 0.000 0.935 325 Q HN 0.609 nan 8.270 nan 0.000 0.455 326 K N -0.147 120.094 120.400 -0.265 0.000 2.404 326 K HA 0.108 4.426 4.320 -0.003 0.000 0.194 326 K C 0.622 177.132 176.600 -0.149 0.000 1.023 326 K CA -0.003 56.182 56.287 -0.171 0.000 1.094 326 K CB 0.791 33.220 32.500 -0.118 0.000 0.841 326 K HN 0.100 nan 8.250 nan 0.000 0.523 327 G N 0.797 109.492 108.800 -0.175 0.000 2.642 327 G HA2 0.172 4.130 3.960 -0.003 0.000 0.291 327 G HA3 0.172 4.130 3.960 -0.003 0.000 0.291 327 G C -1.308 173.539 174.900 -0.088 0.000 1.345 327 G CA -0.390 44.639 45.100 -0.118 0.000 1.043 327 G HN 0.096 nan 8.290 nan 0.000 0.528 328 E N -0.227 119.947 120.200 -0.044 0.000 2.145 328 E HA 0.353 4.701 4.350 -0.003 0.000 0.262 328 E C -0.410 176.290 176.600 0.166 0.000 0.883 328 E CA -0.728 55.687 56.400 0.026 0.000 0.748 328 E CB 0.819 30.519 29.700 -0.001 0.000 1.140 328 E HN 0.238 nan 8.360 nan 0.000 0.417 329 I N 3.814 124.479 120.570 0.158 0.000 2.845 329 I HA -0.118 4.050 4.170 -0.003 0.000 0.296 329 I C 0.880 177.221 176.117 0.372 0.000 1.216 329 I CA 0.897 62.334 61.300 0.228 0.000 1.438 329 I CB 0.183 38.267 38.000 0.140 0.000 1.342 329 I HN 0.575 nan 8.210 nan 0.000 0.577 330 M N 8.612 128.494 119.600 0.469 0.000 2.108 330 M HA 0.324 4.802 4.480 -0.003 0.000 0.347 330 M C -2.389 174.050 176.300 0.232 0.000 1.326 330 M CA -1.532 53.989 55.300 0.368 0.000 1.126 330 M CB 0.575 33.389 32.600 0.357 0.000 1.606 330 M HN 0.227 nan 8.290 nan 0.000 0.462 331 P HA -0.002 nan 4.420 nan 0.000 0.262 331 P C -0.592 176.620 177.300 -0.147 0.000 1.182 331 P CA 0.228 63.201 63.100 -0.213 0.000 0.761 331 P CB 0.185 31.453 31.700 -0.721 0.000 0.795 332 N N 3.365 122.069 118.700 0.006 0.000 2.346 332 N HA 0.034 4.772 4.740 -0.003 0.000 0.225 332 N C 0.028 175.552 175.510 0.024 0.000 1.144 332 N CA -0.117 52.928 53.050 -0.008 0.000 0.837 332 N CB -0.683 37.865 38.487 0.102 0.000 1.069 332 N HN 0.400 nan 8.380 nan 0.000 0.487 333 I N -4.176 116.364 120.570 -0.049 0.000 2.412 333 I HA 0.458 4.626 4.170 -0.003 0.000 0.296 333 I C -1.760 174.324 176.117 -0.054 0.000 0.987 333 I CA -2.458 58.829 61.300 -0.022 0.000 1.180 333 I CB 1.863 39.793 38.000 -0.116 0.000 1.340 333 I HN -0.356 nan 8.210 nan 0.000 0.455 334 P HA -0.282 nan 4.420 nan 0.000 0.226 334 P C 1.096 178.382 177.300 -0.023 0.000 1.154 334 P CA 1.829 64.919 63.100 -0.016 0.000 0.901 334 P CB 0.058 31.756 31.700 -0.004 0.000 0.788 335 Q N -2.596 117.166 119.800 -0.063 0.000 2.436 335 Q HA -0.011 4.327 4.340 -0.003 0.000 0.209 335 Q C 1.972 178.059 176.000 0.146 0.000 0.965 335 Q CA 0.742 56.536 55.803 -0.015 0.000 0.910 335 Q CB -0.738 27.900 28.738 -0.167 0.000 0.980 335 Q HN 0.204 nan 8.270 nan 0.000 0.491 336 M N 0.070 119.722 119.600 0.087 0.000 2.279 336 M HA -0.114 4.364 4.480 -0.003 0.000 0.264 336 M C 1.672 177.919 176.300 -0.088 0.000 1.062 336 M CA 1.466 56.755 55.300 -0.018 0.000 1.099 336 M CB -0.207 32.276 32.600 -0.195 0.000 1.394 336 M HN 0.241 nan 8.290 nan 0.000 0.426 337 S N -0.627 115.112 115.700 0.066 0.000 2.453 337 S HA 0.080 4.548 4.470 -0.003 0.000 0.231 337 S C 2.070 176.731 174.600 0.103 0.000 1.005 337 S CA 0.680 58.983 58.200 0.171 0.000 0.949 337 S CB -0.843 62.408 63.200 0.085 0.000 0.774 337 S HN 0.503 nan 8.310 nan 0.000 0.510 338 A N 1.367 124.228 122.820 0.068 0.000 1.898 338 A HA 0.098 4.416 4.320 -0.003 0.000 0.216 338 A C 1.896 179.563 177.584 0.138 0.000 1.181 338 A CA 1.226 53.316 52.037 0.089 0.000 0.620 338 A CB -1.112 17.948 19.000 0.100 0.000 0.819 338 A HN 0.584 nan 8.150 nan 0.000 0.442 339 F N -0.691 119.205 119.950 -0.091 0.000 2.095 339 F HA -0.246 4.279 4.527 -0.003 0.000 0.298 339 F C 2.086 177.785 175.800 -0.167 0.000 1.104 339 F CA 2.036 59.868 58.000 -0.281 0.000 1.232 339 F CB -0.390 38.204 39.000 -0.676 0.000 0.987 339 F HN 0.429 nan 8.300 nan 0.000 0.475 340 W N -1.479 119.892 121.300 0.118 0.000 2.358 340 W HA -0.249 4.410 4.660 -0.003 0.000 0.303 340 W C 2.362 178.915 176.519 0.056 0.000 1.208 340 W CA 0.834 58.207 57.345 0.045 0.000 1.274 340 W CB -0.827 28.700 29.460 0.111 0.000 1.138 340 W HN 0.034 nan 8.180 nan 0.000 0.515 341 Y N 0.250 120.648 120.300 0.163 0.000 2.163 341 Y HA -0.205 4.343 4.550 -0.003 0.000 0.288 341 Y C 2.422 178.325 175.900 0.005 0.000 1.136 341 Y CA 1.560 59.708 58.100 0.080 0.000 1.147 341 Y CB -1.250 37.253 38.460 0.072 0.000 0.987 341 Y HN -0.075 nan 8.280 nan 0.000 0.509 342 A N -0.913 121.967 122.820 0.101 0.000 1.855 342 A HA -0.129 4.189 4.320 -0.003 0.000 0.215 342 A C 2.415 179.937 177.584 -0.104 0.000 1.191 342 A CA 1.971 53.996 52.037 -0.020 0.000 0.613 342 A CB -1.219 17.744 19.000 -0.061 0.000 0.829 342 A HN 0.218 nan 8.150 nan 0.000 0.442 343 V N 0.298 120.061 119.914 -0.251 0.000 2.427 343 V HA -0.238 3.880 4.120 -0.003 0.000 0.248 343 V C 2.621 178.683 176.094 -0.053 0.000 1.051 343 V CA 2.155 64.301 62.300 -0.258 0.000 1.048 343 V CB -0.893 30.570 31.823 -0.600 0.000 0.666 343 V HN 0.673 nan 8.190 nan 0.000 0.456 344 R N 0.211 120.714 120.500 0.005 0.000 2.094 344 R HA -0.207 4.132 4.340 -0.003 0.000 0.239 344 R C 2.322 178.622 176.300 0.000 0.000 1.137 344 R CA 2.417 58.541 56.100 0.040 0.000 0.943 344 R CB -0.625 29.689 30.300 0.024 0.000 0.850 344 R HN 0.507 nan 8.270 nan 0.000 0.433 345 T N 0.776 115.311 114.554 -0.031 0.000 2.821 345 T HA -0.069 4.279 4.350 -0.003 0.000 0.267 345 T C 1.839 176.528 174.700 -0.019 0.000 1.046 345 T CA 1.176 63.255 62.100 -0.035 0.000 1.139 345 T CB -0.336 68.506 68.868 -0.044 0.000 0.871 345 T HN 0.495 nan 8.240 nan 0.000 0.454 346 A N 1.158 123.966 122.820 -0.020 0.000 1.873 346 A HA -0.128 4.190 4.320 -0.003 0.000 0.218 346 A C 2.583 180.169 177.584 0.004 0.000 1.193 346 A CA 1.912 53.942 52.037 -0.012 0.000 0.629 346 A CB -1.121 17.865 19.000 -0.022 0.000 0.826 346 A HN 0.372 nan 8.150 nan 0.000 0.447 347 V N -0.439 119.487 119.914 0.021 0.000 2.323 347 V HA -0.201 3.918 4.120 -0.003 0.000 0.244 347 V C 2.380 178.484 176.094 0.017 0.000 1.041 347 V CA 1.780 64.101 62.300 0.036 0.000 1.025 347 V CB -0.806 31.066 31.823 0.081 0.000 0.656 347 V HN 0.485 nan 8.190 nan 0.000 0.451 348 I N 1.120 121.697 120.570 0.012 0.000 2.145 348 I HA -0.275 3.893 4.170 -0.003 0.000 0.244 348 I C 2.259 178.369 176.117 -0.010 0.000 1.075 348 I CA 1.783 63.080 61.300 -0.004 0.000 1.332 348 I CB -0.850 37.142 38.000 -0.013 0.000 1.033 348 I HN 0.313 nan 8.210 nan 0.000 0.410 349 N N 0.464 119.158 118.700 -0.010 0.000 2.120 349 N HA -0.124 4.614 4.740 -0.003 0.000 0.188 349 N C 1.910 177.414 175.510 -0.010 0.000 1.024 349 N CA 1.608 54.652 53.050 -0.011 0.000 0.852 349 N CB -0.595 37.886 38.487 -0.010 0.000 1.003 349 N HN 0.437 nan 8.380 nan 0.000 0.424 350 A N 0.638 123.454 122.820 -0.007 0.000 1.883 350 A HA -0.028 4.290 4.320 -0.003 0.000 0.217 350 A C 2.295 179.870 177.584 -0.014 0.000 1.186 350 A CA 2.135 54.168 52.037 -0.008 0.000 0.624 350 A CB -0.927 18.071 19.000 -0.003 0.000 0.822 350 A HN 0.334 nan 8.150 nan 0.000 0.444 351 A N -0.032 122.779 122.820 -0.015 0.000 1.929 351 A HA 0.013 4.331 4.320 -0.003 0.000 0.216 351 A C 2.350 179.918 177.584 -0.027 0.000 1.176 351 A CA 1.915 53.938 52.037 -0.024 0.000 0.628 351 A CB -0.788 18.196 19.000 -0.027 0.000 0.816 351 A HN 0.987 nan 8.150 nan 0.000 0.444 352 S N -1.979 113.707 115.700 -0.023 0.000 2.607 352 S HA 0.358 4.826 4.470 -0.003 0.000 0.224 352 S C 1.500 176.087 174.600 -0.021 0.000 0.969 352 S CA 1.106 59.292 58.200 -0.023 0.000 0.927 352 S CB -0.164 63.024 63.200 -0.021 0.000 0.772 352 S HN 1.841 nan 8.310 nan 0.000 0.533 353 G N 2.123 110.911 108.800 -0.019 0.000 2.268 353 G HA2 -0.373 3.585 3.960 -0.003 0.000 0.240 353 G HA3 -0.373 3.585 3.960 -0.003 0.000 0.240 353 G C 0.914 175.806 174.900 -0.013 0.000 1.010 353 G CA 0.304 45.394 45.100 -0.017 0.000 0.618 353 G HN 0.517 nan 8.290 nan 0.000 0.516 354 R N 0.638 121.131 120.500 -0.013 0.000 2.226 354 R HA -0.040 4.299 4.340 -0.003 0.000 0.246 354 R C 0.847 177.142 176.300 -0.008 0.000 1.161 354 R CA 2.013 58.106 56.100 -0.011 0.000 0.997 354 R CB -0.078 30.215 30.300 -0.011 0.000 0.870 354 R HN 0.578 nan 8.270 nan 0.000 0.465 355 Q N -0.933 118.862 119.800 -0.008 0.000 2.418 355 Q HA 0.146 4.485 4.340 -0.003 0.000 0.282 355 Q C -1.074 174.923 176.000 -0.006 0.000 1.044 355 Q CA -0.537 55.262 55.803 -0.006 0.000 0.813 355 Q CB 2.343 31.078 28.738 -0.004 0.000 1.428 355 Q HN 0.195 nan 8.270 nan 0.000 0.402 356 T N -2.283 112.270 114.554 -0.003 0.000 2.856 356 T HA 0.144 4.493 4.350 -0.003 0.000 0.306 356 T C 1.352 176.051 174.700 -0.001 0.000 1.062 356 T CA -0.535 61.563 62.100 -0.002 0.000 1.083 356 T CB 0.637 69.505 68.868 0.001 0.000 0.984 356 T HN 0.335 nan 8.240 nan 0.000 0.542 357 V N 1.629 121.543 119.914 -0.001 0.000 2.252 357 V HA -0.203 3.916 4.120 -0.003 0.000 0.249 357 V C 2.700 178.796 176.094 0.003 0.000 1.056 357 V CA 2.353 64.653 62.300 0.000 0.000 1.022 357 V CB -0.791 31.033 31.823 0.002 0.000 0.641 357 V HN 0.951 nan 8.190 nan 0.000 0.445 358 D N -0.172 120.231 120.400 0.005 0.000 2.116 358 D HA -0.207 4.431 4.640 -0.003 0.000 0.193 358 D C 2.215 178.519 176.300 0.007 0.000 0.998 358 D CA 1.950 55.955 54.000 0.007 0.000 0.836 358 D CB -0.154 40.652 40.800 0.009 0.000 0.951 358 D HN 0.794 nan 8.370 nan 0.000 0.449 359 E N 0.956 121.160 120.200 0.005 0.000 2.107 359 E HA -0.047 4.301 4.350 -0.003 0.000 0.191 359 E C 2.193 178.795 176.600 0.004 0.000 0.982 359 E CA 0.946 57.349 56.400 0.005 0.000 0.809 359 E CB -0.215 29.487 29.700 0.004 0.000 0.756 359 E HN 0.129 nan 8.360 nan 0.000 0.459 360 A N 2.051 124.872 122.820 0.002 0.000 1.908 360 A HA -0.131 4.188 4.320 -0.003 0.000 0.218 360 A C 2.312 179.895 177.584 -0.001 0.000 1.181 360 A CA 1.283 53.320 52.037 -0.001 0.000 0.627 360 A CB -0.679 18.320 19.000 -0.001 0.000 0.818 360 A HN 0.248 nan 8.150 nan 0.000 0.445 361 L N -1.171 120.053 121.223 0.002 0.000 2.179 361 L HA -0.082 4.256 4.340 -0.003 0.000 0.208 361 L C 2.617 179.490 176.870 0.004 0.000 1.096 361 L CA 1.293 56.135 54.840 0.003 0.000 0.779 361 L CB -0.372 41.690 42.059 0.005 0.000 0.922 361 L HN 0.425 nan 8.230 nan 0.000 0.443 362 K N 0.328 120.732 120.400 0.007 0.000 2.057 362 K HA -0.201 4.117 4.320 -0.003 0.000 0.207 362 K C 1.446 178.052 176.600 0.011 0.000 1.049 362 K CA 1.623 57.916 56.287 0.011 0.000 0.931 362 K CB 0.044 32.551 32.500 0.012 0.000 0.714 362 K HN 0.249 nan 8.250 nan 0.000 0.440 363 D N 0.414 120.818 120.400 0.008 0.000 2.219 363 D HA -0.097 4.542 4.640 -0.003 0.000 0.205 363 D C 1.678 177.982 176.300 0.006 0.000 0.970 363 D CA 0.924 54.929 54.000 0.009 0.000 0.851 363 D CB -0.100 40.704 40.800 0.006 0.000 0.943 363 D HN 0.287 nan 8.370 nan 0.000 0.488 364 A N 0.794 123.611 122.820 -0.005 0.000 1.917 364 A HA -0.298 4.020 4.320 -0.003 0.000 0.219 364 A C 2.170 179.757 177.584 0.004 0.000 1.182 364 A CA 1.852 53.876 52.037 -0.021 0.000 0.633 364 A CB -0.674 18.295 19.000 -0.051 0.000 0.819 364 A HN 0.126 nan 8.150 nan 0.000 0.448 365 Q N -0.883 118.928 119.800 0.018 0.000 2.135 365 Q HA -0.127 4.211 4.340 -0.003 0.000 0.204 365 Q C 2.136 178.163 176.000 0.045 0.000 0.981 365 Q CA 2.443 58.269 55.803 0.038 0.000 0.856 365 Q CB -0.570 28.190 28.738 0.036 0.000 0.902 365 Q HN 0.656 nan 8.270 nan 0.000 0.425 366 T N -0.572 114.003 114.554 0.035 0.000 2.770 366 T HA 0.017 4.365 4.350 -0.003 0.000 0.258 366 T C 1.663 176.387 174.700 0.040 0.000 1.039 366 T CA 0.850 62.972 62.100 0.036 0.000 1.143 366 T CB -0.041 68.844 68.868 0.028 0.000 0.866 366 T HN 0.220 nan 8.240 nan 0.000 0.428 367 R N 0.330 120.850 120.500 0.034 0.000 2.092 367 R HA 0.085 4.423 4.340 -0.003 0.000 0.231 367 R C 2.442 178.775 176.300 0.054 0.000 1.119 367 R CA 0.928 57.052 56.100 0.040 0.000 0.970 367 R CB -0.520 29.797 30.300 0.029 0.000 0.864 367 R HN 0.393 nan 8.270 nan 0.000 0.440 368 I N 0.626 121.226 120.570 0.050 0.000 2.118 368 I HA -0.340 3.828 4.170 -0.003 0.000 0.241 368 I C 2.438 178.608 176.117 0.089 0.000 1.070 368 I CA 2.090 63.435 61.300 0.077 0.000 1.327 368 I CB -0.582 37.477 38.000 0.098 0.000 1.034 368 I HN 0.316 nan 8.210 nan 0.000 0.405 369 T N -0.809 113.793 114.554 0.080 0.000 2.951 369 T HA 0.099 4.447 4.350 -0.003 0.000 0.268 369 T C 1.047 175.780 174.700 0.055 0.000 1.073 369 T CA 0.521 62.662 62.100 0.070 0.000 1.134 369 T CB -0.397 68.510 68.868 0.065 0.000 0.884 369 T HN 0.303 nan 8.240 nan 0.000 0.479 370 A N 0.658 123.509 122.820 0.052 0.000 2.666 370 A HA 0.815 5.133 4.320 -0.003 0.000 0.312 370 A C 1.105 178.719 177.584 0.049 0.000 1.471 370 A CA -0.021 52.044 52.037 0.046 0.000 1.134 370 A CB -0.849 18.176 19.000 0.042 0.000 1.129 370 A HN 0.917 nan 8.150 nan 0.000 0.539 371 A N 2.257 125.102 122.820 0.042 0.000 3.540 371 A HA 0.026 4.344 4.320 -0.003 0.000 0.195 371 A C 1.689 179.289 177.584 0.027 0.000 1.308 371 A CA 0.535 52.595 52.037 0.037 0.000 1.221 371 A CB -0.740 18.283 19.000 0.039 0.000 0.893 371 A HN 0.630 nan 8.150 nan 0.000 0.419 372 R N 0.540 121.056 120.500 0.026 0.000 2.081 372 R HA -0.168 4.170 4.340 -0.003 0.000 0.235 372 R C 1.324 177.638 176.300 0.024 0.000 1.131 372 R CA 2.174 58.287 56.100 0.022 0.000 0.960 372 R CB -0.432 29.882 30.300 0.022 0.000 0.856 372 R HN 0.484 nan 8.270 nan 0.000 0.436 373 D N -0.203 120.214 120.400 0.029 0.000 2.133 373 D HA -0.160 4.479 4.640 -0.003 0.000 0.192 373 D C 1.702 178.017 176.300 0.025 0.000 1.001 373 D CA 1.832 55.849 54.000 0.028 0.000 0.844 373 D CB -0.632 40.187 40.800 0.031 0.000 0.944 373 D HN 0.529 nan 8.370 nan 0.000 0.447 374 G N 0.840 109.655 108.800 0.026 0.000 2.453 374 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.215 374 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.215 374 G C 1.606 176.519 174.900 0.021 0.000 1.201 374 G CA 0.795 45.910 45.100 0.024 0.000 0.784 374 G HN 0.291 nan 8.290 nan 0.000 0.545 375 L N 0.746 121.981 121.223 0.020 0.000 2.103 375 L HA -0.135 4.203 4.340 -0.003 0.000 0.215 375 L C 2.726 179.606 176.870 0.018 0.000 1.080 375 L CA 2.268 57.119 54.840 0.018 0.000 0.764 375 L CB -0.543 41.526 42.059 0.015 0.000 0.890 375 L HN 0.232 nan 8.230 nan 0.000 0.435 376 R N -1.020 119.491 120.500 0.019 0.000 2.081 376 R HA -0.094 4.244 4.340 -0.003 0.000 0.235 376 R C 2.276 178.588 176.300 0.019 0.000 1.131 376 R CA 1.376 57.487 56.100 0.019 0.000 0.960 376 R CB -0.471 29.840 30.300 0.019 0.000 0.856 376 R HN 0.551 nan 8.270 nan 0.000 0.436 377 A N 0.223 123.055 122.820 0.020 0.000 1.902 377 A HA -0.043 4.275 4.320 -0.003 0.000 0.217 377 A C 1.227 178.823 177.584 0.020 0.000 1.181 377 A CA 0.964 53.012 52.037 0.019 0.000 0.623 377 A CB -0.520 18.491 19.000 0.019 0.000 0.818 377 A HN 0.144 nan 8.150 nan 0.000 0.443 381 A N 1.660 124.497 122.820 0.029 0.000 1.972 381 A HA -0.153 4.166 4.320 -0.003 0.000 0.219 381 A C 1.944 179.548 177.584 0.034 0.000 1.169 381 A CA 1.642 53.695 52.037 0.027 0.000 0.635 381 A CB -0.456 18.555 19.000 0.019 0.000 0.810 381 A HN 0.096 nan 8.150 nan 0.000 0.446 382 R N -0.377 120.151 120.500 0.045 0.000 2.091 382 R HA -0.153 4.185 4.340 -0.003 0.000 0.238 382 R C 1.781 178.167 176.300 0.143 0.000 1.136 382 R CA 1.693 57.836 56.100 0.071 0.000 0.959 382 R CB -0.241 30.108 30.300 0.081 0.000 0.856 382 R HN 0.554 nan 8.270 nan 0.000 0.437 383 N N -0.051 118.725 118.700 0.126 0.000 2.135 383 N HA -0.116 4.622 4.740 -0.003 0.000 0.186 383 N C 1.856 177.438 175.510 0.119 0.000 1.027 383 N CA 0.977 54.113 53.050 0.143 0.000 0.849 383 N CB -0.384 38.142 38.487 0.066 0.000 1.002 383 N HN -0.000 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 -0.287 3.832 4.120 -0.003 0.000 0.252 384 V C 2.599 178.719 176.094 0.043 0.000 1.068 384 V CA 2.362 64.691 62.300 0.048 0.000 1.061 384 V CB -1.160 30.681 31.823 0.031 0.000 0.656 384 V HN 0.578 nan 8.190 nan 0.000 0.455 385 T N -3.144 111.427 114.554 0.028 0.000 2.777 385 T HA -0.249 4.100 4.350 -0.003 0.000 0.266 385 T C 1.808 176.491 174.700 -0.029 0.000 1.040 385 T CA 1.511 63.599 62.100 -0.020 0.000 1.141 385 T CB -0.594 68.230 68.868 -0.072 0.000 0.868 385 T HN 0.561 nan 8.240 nan 0.000 0.444 386 H N 0.940 120.014 119.070 0.006 0.000 2.319 386 H HA -0.047 4.508 4.556 -0.003 0.000 0.297 386 H C 2.354 177.686 175.328 0.006 0.000 1.097 386 H CA 1.937 57.988 56.048 0.006 0.000 1.285 386 H CB -0.413 29.352 29.762 0.005 0.000 1.368 386 H HN 0.322 nan 8.280 nan 0.000 0.495 387 L N 1.167 122.467 121.223 0.128 0.000 2.017 387 L HA -0.109 4.229 4.340 -0.003 0.000 0.208 387 L C 2.463 179.360 176.870 0.046 0.000 1.073 387 L CA 1.368 56.251 54.840 0.071 0.000 0.745 387 L CB -0.915 41.175 42.059 0.052 0.000 0.894 387 L HN 0.233 nan 8.230 nan 0.000 0.432 388 L N -1.222 120.022 121.223 0.035 0.000 2.291 388 L HA -0.159 4.179 4.340 -0.003 0.000 0.214 388 L C 2.405 179.285 176.870 0.016 0.000 1.120 388 L CA 1.266 56.119 54.840 0.021 0.000 0.799 388 L CB -0.258 41.809 42.059 0.014 0.000 0.925 388 L HN 0.493 nan 8.230 nan 0.000 0.446 389 Q N -0.830 118.977 119.800 0.012 0.000 2.123 389 Q HA -0.187 4.151 4.340 -0.003 0.000 0.199 389 Q C 2.251 178.265 176.000 0.024 0.000 0.966 389 Q CA 1.360 57.167 55.803 0.007 0.000 0.845 389 Q CB 0.084 28.812 28.738 -0.017 0.000 0.907 389 Q HN 0.574 nan 8.270 nan 0.000 0.439 390 Q N 0.399 120.221 119.800 0.036 0.000 2.020 390 Q HA -0.219 4.119 4.340 -0.003 0.000 0.202 390 Q C 1.843 177.859 176.000 0.026 0.000 0.982 390 Q CA 1.562 57.386 55.803 0.035 0.000 0.838 390 Q CB -0.152 28.609 28.738 0.039 0.000 0.899 390 Q HN 0.515 nan 8.270 nan 0.000 0.423 391 E N 0.501 120.715 120.200 0.024 0.000 2.160 391 E HA -0.146 4.202 4.350 -0.003 0.000 0.195 391 E C 2.160 178.774 176.600 0.024 0.000 0.991 391 E CA 0.631 57.042 56.400 0.019 0.000 0.810 391 E CB -0.081 29.629 29.700 0.017 0.000 0.742 391 E HN 0.270 nan 8.360 nan 0.000 0.466 392 L N 0.419 121.659 121.223 0.029 0.000 2.093 392 L HA -0.164 4.175 4.340 -0.003 0.000 0.208 392 L C 2.480 179.376 176.870 0.044 0.000 1.085 392 L CA 1.163 56.026 54.840 0.039 0.000 0.755 392 L CB -0.645 41.434 42.059 0.032 0.000 0.904 392 L HN 0.205 nan 8.230 nan 0.000 0.435 393 T N -0.827 113.747 114.554 0.034 0.000 2.652 393 T HA -0.261 4.087 4.350 -0.003 0.000 0.267 393 T C 1.729 176.449 174.700 0.033 0.000 1.039 393 T CA 1.726 63.846 62.100 0.034 0.000 1.153 393 T CB -0.175 68.710 68.868 0.027 0.000 0.863 393 T HN 0.222 nan 8.240 nan 0.000 0.428 394 E N 1.280 121.493 120.200 0.022 0.000 2.049 394 E HA -0.145 4.204 4.350 -0.003 0.000 0.198 394 E C 2.257 178.858 176.600 0.002 0.000 1.007 394 E CA 1.580 57.984 56.400 0.008 0.000 0.809 394 E CB -0.626 29.073 29.700 -0.001 0.000 0.749 394 E HN 0.461 nan 8.360 nan 0.000 0.450 395 A N 0.266 123.096 122.820 0.016 0.000 1.902 395 A HA -0.278 4.040 4.320 -0.003 0.000 0.217 395 A C 2.230 179.878 177.584 0.106 0.000 1.181 395 A CA 1.926 53.974 52.037 0.018 0.000 0.623 395 A CB -0.786 18.259 19.000 0.075 0.000 0.818 395 A HN 0.436 nan 8.150 nan 0.000 0.443 396 Q N 0.394 120.273 119.800 0.131 0.000 2.045 396 Q HA -0.273 4.065 4.340 -0.003 0.000 0.206 396 Q C 2.036 178.114 176.000 0.129 0.000 0.991 396 Q CA 2.503 58.400 55.803 0.156 0.000 0.851 396 Q CB -0.229 28.564 28.738 0.091 0.000 0.911 396 Q HN 0.796 nan 8.270 nan 0.000 0.418 397 K N -1.205 119.235 120.400 0.066 0.000 2.211 397 K HA -0.027 4.291 4.320 -0.003 0.000 0.203 397 K C 2.011 178.622 176.600 0.018 0.000 1.050 397 K CA 1.190 57.504 56.287 0.044 0.000 0.945 397 K CB -0.461 32.054 32.500 0.024 0.000 0.732 397 K HN 0.282 nan 8.250 nan 0.000 0.451 398 G N 1.242 110.023 108.800 -0.031 0.000 2.469 398 G HA2 -0.233 3.726 3.960 -0.003 0.000 0.220 398 G HA3 -0.233 3.726 3.960 -0.003 0.000 0.220 398 G C 1.044 175.844 174.900 -0.165 0.000 1.136 398 G CA 0.622 45.639 45.100 -0.138 0.000 0.759 398 G HN 0.226 nan 8.290 nan 0.000 0.562 399 F N 0.491 120.442 119.950 0.001 0.000 2.335 399 F HA 0.124 4.650 4.527 -0.003 0.000 0.296 399 F C 3.013 178.813 175.800 0.000 0.000 1.091 399 F CA 1.037 59.037 58.000 -0.000 0.000 1.399 399 F CB -0.252 38.747 39.000 -0.000 0.000 1.067 399 F HN 0.146 nan 8.300 nan 0.000 0.520 400 Q N -0.014 119.894 119.800 0.180 0.000 2.119 400 Q HA -0.173 4.166 4.340 -0.003 0.000 0.201 400 Q C 1.702 177.744 176.000 0.069 0.000 0.972 400 Q CA 1.559 57.424 55.803 0.104 0.000 0.847 400 Q CB -0.191 28.591 28.738 0.074 0.000 0.903 400 Q HN 0.243 nan 8.270 nan 0.000 0.433 401 D N -0.078 120.349 120.400 0.045 0.000 2.088 401 D HA -0.157 4.481 4.640 -0.003 0.000 0.191 401 D C 1.915 178.228 176.300 0.020 0.000 0.992 401 D CA 1.085 55.097 54.000 0.019 0.000 0.831 401 D CB -0.404 40.392 40.800 -0.007 0.000 0.973 401 D HN 0.002 nan 8.370 nan 0.000 0.447 402 V N 0.792 120.715 119.914 0.015 0.000 2.380 402 V HA -0.240 3.878 4.120 -0.003 0.000 0.251 402 V C 2.382 178.504 176.094 0.046 0.000 1.063 402 V CA 1.826 64.138 62.300 0.019 0.000 1.055 402 V CB -0.352 31.475 31.823 0.006 0.000 0.657 402 V HN 0.258 nan 8.190 nan 0.000 0.455 403 E N -0.528 119.717 120.200 0.075 0.000 2.106 403 E HA -0.185 4.164 4.350 -0.003 0.000 0.192 403 E C 2.260 178.882 176.600 0.036 0.000 0.984 403 E CA 1.172 57.608 56.400 0.061 0.000 0.806 403 E CB -0.144 29.599 29.700 0.072 0.000 0.750 403 E HN 0.611 nan 8.360 nan 0.000 0.458 404 A N 1.498 124.340 122.820 0.037 0.000 1.873 404 A HA -0.213 4.105 4.320 -0.003 0.000 0.215 404 A C 2.071 179.669 177.584 0.023 0.000 1.186 404 A CA 1.563 53.618 52.037 0.031 0.000 0.616 404 A CB -0.521 18.498 19.000 0.032 0.000 0.823 404 A HN 0.419 nan 8.150 nan 0.000 0.442 405 Q N -0.766 119.045 119.800 0.017 0.000 2.472 405 Q HA 0.247 4.585 4.340 -0.003 0.000 0.208 405 Q C 1.744 177.743 176.000 -0.002 0.000 0.958 405 Q CA 0.841 56.650 55.803 0.010 0.000 0.932 405 Q CB -0.275 28.466 28.738 0.006 0.000 1.007 405 Q HN 0.501 nan 8.270 nan 0.000 0.508 406 A N 1.991 124.808 122.820 -0.005 0.000 1.854 406 A HA 0.074 4.392 4.320 -0.003 0.000 0.214 406 A C 2.478 180.020 177.584 -0.070 0.000 1.192 406 A CA 1.458 53.479 52.037 -0.026 0.000 0.611 406 A CB -0.995 17.995 19.000 -0.016 0.000 0.832 406 A HN 0.493 nan 8.150 nan 0.000 0.442 407 A N -0.674 122.102 122.820 -0.074 0.000 1.884 407 A HA -0.216 4.103 4.320 -0.003 0.000 0.219 407 A C 2.315 179.818 177.584 -0.136 0.000 1.197 407 A CA 2.759 54.700 52.037 -0.160 0.000 0.637 407 A CB -1.638 17.347 19.000 -0.025 0.000 0.827 407 A HN 0.449 nan 8.150 nan 0.000 0.450 408 T N 0.179 114.737 114.554 0.007 0.000 2.699 408 T HA -0.113 4.236 4.350 -0.003 0.000 0.268 408 T C 2.187 176.894 174.700 0.013 0.000 1.036 408 T CA 1.985 64.117 62.100 0.054 0.000 1.147 408 T CB -0.576 68.320 68.868 0.046 0.000 0.862 408 T HN 0.684 nan 8.240 nan 0.000 0.446 409 A N 2.469 125.275 122.820 -0.023 0.000 1.865 409 A HA -0.192 4.126 4.320 -0.003 0.000 0.217 409 A C 2.278 179.836 177.584 -0.045 0.000 1.191 409 A CA 1.716 53.739 52.037 -0.024 0.000 0.623 409 A CB -0.719 18.266 19.000 -0.025 0.000 0.826 409 A HN 0.422 nan 8.150 nan 0.000 0.444 410 N N -0.378 118.252 118.700 -0.117 0.000 2.069 410 N HA -0.174 4.565 4.740 -0.003 0.000 0.191 410 N C 1.563 177.016 175.510 -0.094 0.000 1.031 410 N CA 1.958 54.919 53.050 -0.148 0.000 0.852 410 N CB -0.754 37.578 38.487 -0.258 0.000 1.018 410 N HN 0.805 nan 8.380 nan 0.000 0.423 411 H N -0.356 118.718 119.070 0.005 0.000 2.357 411 H HA 0.037 4.591 4.556 -0.003 0.000 0.301 411 H C 1.849 177.179 175.328 0.004 0.000 1.082 411 H CA 1.432 57.482 56.048 0.005 0.000 1.342 411 H CB -0.043 29.722 29.762 0.005 0.000 1.389 411 H HN 0.131 nan 8.280 nan 0.000 0.511 412 T N 0.941 115.565 114.554 0.117 0.000 2.759 412 T HA -0.090 4.258 4.350 -0.003 0.000 0.269 412 T C 1.273 175.999 174.700 0.043 0.000 1.042 412 T CA 0.460 62.599 62.100 0.065 0.000 1.140 412 T CB -0.219 68.674 68.868 0.042 0.000 0.864 412 T HN -0.018 nan 8.240 nan 0.000 0.455 419 S N 0.285 115.990 115.700 0.008 0.000 2.370 419 S HA -0.168 4.300 4.470 -0.003 0.000 0.226 419 S C 1.824 176.428 174.600 0.006 0.000 1.033 419 S CA 1.833 60.037 58.200 0.007 0.000 1.011 419 S CB -0.363 62.842 63.200 0.007 0.000 0.852 419 S HN 0.564 nan 8.310 nan 0.000 0.457 420 L N 2.042 123.269 121.223 0.006 0.000 2.079 420 L HA -0.131 4.208 4.340 -0.003 0.000 0.210 420 L C 1.563 178.436 176.870 0.005 0.000 1.081 420 L CA 1.828 56.671 54.840 0.006 0.000 0.752 420 L CB -0.708 41.355 42.059 0.006 0.000 0.896 420 L HN 0.171 nan 8.230 nan 0.000 0.433 421 D N -0.807 119.596 120.400 0.005 0.000 2.137 421 D HA -0.037 4.602 4.640 -0.003 0.000 0.202 421 D C 2.165 178.467 176.300 0.004 0.000 0.970 421 D CA 1.255 55.258 54.000 0.004 0.000 0.837 421 D CB -0.097 40.706 40.800 0.005 0.000 0.981 421 D HN 0.402 nan 8.370 nan 0.000 0.475 422 A N 1.135 123.958 122.820 0.004 0.000 1.849 422 A HA -0.188 4.130 4.320 -0.003 0.000 0.217 422 A C 1.370 178.956 177.584 0.003 0.000 1.202 422 A CA 1.393 53.432 52.037 0.003 0.000 0.629 422 A CB -0.588 18.414 19.000 0.003 0.000 0.834 422 A HN 0.162 nan 8.150 nan 0.000 0.447 423 E N -0.486 119.716 120.200 0.003 0.000 1.865 423 E HA 0.427 4.775 4.350 -0.003 0.000 0.269 423 E C 0.078 176.680 176.600 0.003 0.000 1.177 423 E CA 0.444 56.846 56.400 0.003 0.000 0.932 423 E CB 0.253 29.954 29.700 0.003 0.000 1.066 423 E HN 0.450 nan 8.360 nan 0.000 0.405 424 K N 2.314 122.716 120.400 0.003 0.000 1.531 424 K HA -0.031 4.287 4.320 -0.003 0.000 0.116 424 K C 1.387 177.989 176.600 0.003 0.000 2.527 424 K CA 0.641 56.930 56.287 0.003 0.000 1.110 424 K CB -1.340 31.162 32.500 0.003 0.000 2.807 424 K HN 0.248 nan 8.250 nan 0.000 0.340 425 A N 1.356 124.178 122.820 0.003 0.000 1.855 425 A HA -0.162 4.156 4.320 -0.003 0.000 0.215 425 A C 1.879 179.464 177.584 0.003 0.000 1.191 425 A CA 2.040 54.079 52.037 0.003 0.000 0.613 425 A CB -0.596 18.406 19.000 0.003 0.000 0.829 425 A HN 0.433 nan 8.150 nan 0.000 0.442 426 Q N -0.294 119.507 119.800 0.003 0.000 2.152 426 Q HA -0.084 4.254 4.340 -0.003 0.000 0.206 426 Q C 2.055 178.057 176.000 0.003 0.000 0.985 426 Q CA 1.823 57.627 55.803 0.002 0.000 0.863 426 Q CB -0.740 28.000 28.738 0.002 0.000 0.904 426 Q HN 0.681 nan 8.270 nan 0.000 0.422 427 G N 0.024 108.826 108.800 0.003 0.000 2.587 427 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.217 427 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.217 427 G C 1.226 176.128 174.900 0.003 0.000 1.240 427 G CA 0.889 45.990 45.100 0.003 0.000 0.794 427 G HN 0.261 nan 8.290 nan 0.000 0.580 428 Q N 0.257 120.059 119.800 0.003 0.000 2.226 428 Q HA -0.063 4.275 4.340 -0.003 0.000 0.204 428 Q C 2.387 178.389 176.000 0.003 0.000 0.975 428 Q CA 1.436 57.241 55.803 0.003 0.000 0.866 428 Q CB -0.223 28.517 28.738 0.003 0.000 0.915 428 Q HN 0.715 nan 8.270 nan 0.000 0.440 429 K N 1.282 121.684 120.400 0.003 0.000 2.007 429 K HA -0.168 4.150 4.320 -0.003 0.000 0.206 429 K C 2.078 178.680 176.600 0.004 0.000 1.047 429 K CA 1.368 57.657 56.287 0.003 0.000 0.937 429 K CB -0.006 32.496 32.500 0.003 0.000 0.718 429 K HN -0.080 nan 8.250 nan 0.000 0.438 430 K N 0.804 121.206 120.400 0.003 0.000 2.074 430 K HA -0.125 4.193 4.320 -0.003 0.000 0.209 430 K C 1.791 178.393 176.600 0.004 0.000 1.048 430 K CA 1.673 57.962 56.287 0.003 0.000 0.926 430 K CB -0.309 32.193 32.500 0.003 0.000 0.713 430 K HN 0.078 nan 8.250 nan 0.000 0.444 431 V N 2.366 122.282 119.914 0.003 0.000 2.295 431 V HA -0.263 3.855 4.120 -0.003 0.000 0.246 431 V C 2.407 178.504 176.094 0.004 0.000 1.049 431 V CA 2.303 64.605 62.300 0.003 0.000 1.024 431 V CB -0.668 31.157 31.823 0.003 0.000 0.648 431 V HN 0.649 nan 8.190 nan 0.000 0.447 432 E N -0.060 120.143 120.200 0.005 0.000 2.150 432 E HA -0.265 4.083 4.350 -0.003 0.000 0.193 432 E C 1.942 178.546 176.600 0.007 0.000 0.985 432 E CA 1.451 57.855 56.400 0.006 0.000 0.814 432 E CB -0.327 29.377 29.700 0.006 0.000 0.752 432 E HN 0.688 nan 8.360 nan 0.000 0.466 433 E N 1.134 121.338 120.200 0.006 0.000 2.038 433 E HA -0.169 4.180 4.350 -0.003 0.000 0.195 433 E C 2.249 178.853 176.600 0.008 0.000 1.000 433 E CA 1.582 57.986 56.400 0.007 0.000 0.803 433 E CB -0.113 29.590 29.700 0.006 0.000 0.750 433 E HN 0.280 nan 8.360 nan 0.000 0.448 434 L N 0.562 121.789 121.223 0.006 0.000 2.042 434 L HA -0.227 4.112 4.340 -0.003 0.000 0.210 434 L C 2.499 179.373 176.870 0.007 0.000 1.076 434 L CA 1.288 56.132 54.840 0.006 0.000 0.749 434 L CB -0.327 41.734 42.059 0.004 0.000 0.893 434 L HN 0.190 nan 8.230 nan 0.000 0.432 435 E N -0.279 119.926 120.200 0.007 0.000 2.204 435 E HA -0.164 4.184 4.350 -0.003 0.000 0.195 435 E C 2.110 178.718 176.600 0.013 0.000 0.990 435 E CA 0.832 57.236 56.400 0.007 0.000 0.821 435 E CB -0.067 29.637 29.700 0.007 0.000 0.750 435 E HN 0.528 nan 8.360 nan 0.000 0.477 436 G N 0.524 109.333 108.800 0.015 0.000 2.394 436 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.215 436 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.215 436 G C 1.258 176.174 174.900 0.026 0.000 1.165 436 G CA 0.392 45.505 45.100 0.022 0.000 0.784 436 G HN 0.219 nan 8.290 nan 0.000 0.535 437 E N -0.026 120.185 120.200 0.019 0.000 2.153 437 E HA -0.068 4.280 4.350 -0.003 0.000 0.194 437 E C 2.452 179.063 176.600 0.019 0.000 0.988 437 E CA 0.430 56.841 56.400 0.019 0.000 0.811 437 E CB -0.119 29.589 29.700 0.012 0.000 0.746 437 E HN 0.487 nan 8.360 nan 0.000 0.466 438 I N 0.992 121.569 120.570 0.013 0.000 2.142 438 I HA -0.287 3.881 4.170 -0.003 0.000 0.240 438 I C 2.962 179.082 176.117 0.005 0.000 1.078 438 I CA 1.663 62.966 61.300 0.005 0.000 1.343 438 I CB -0.727 37.272 38.000 -0.003 0.000 1.046 438 I HN 0.255 nan 8.210 nan 0.000 0.405 439 T N -2.249 112.317 114.554 0.020 0.000 2.720 439 T HA -0.239 4.109 4.350 -0.003 0.000 0.268 439 T C 1.937 176.704 174.700 0.113 0.000 1.037 439 T CA 2.228 64.350 62.100 0.036 0.000 1.144 439 T CB -0.815 68.105 68.868 0.086 0.000 0.864 439 T HN 0.221 nan 8.240 nan 0.000 0.444 440 T N 1.354 115.975 114.554 0.110 0.000 2.684 440 T HA 0.074 4.422 4.350 -0.003 0.000 0.267 440 T C 1.866 176.620 174.700 0.091 0.000 1.036 440 T CA 1.458 63.629 62.100 0.118 0.000 1.148 440 T CB -0.528 68.378 68.868 0.063 0.000 0.863 440 T HN 0.392 nan 8.240 nan 0.000 0.436 441 L N 0.929 122.179 121.223 0.045 0.000 2.027 441 L HA -0.094 4.244 4.340 -0.003 0.000 0.206 441 L C 2.746 179.622 176.870 0.010 0.000 1.074 441 L CA 1.110 55.965 54.840 0.026 0.000 0.745 441 L CB -0.652 41.413 42.059 0.010 0.000 0.898 441 L HN 0.276 nan 8.230 nan 0.000 0.433 442 N N -0.125 118.559 118.700 -0.028 0.000 2.091 442 N HA -0.240 4.499 4.740 -0.003 0.000 0.193 442 N C 1.775 177.215 175.510 -0.117 0.000 1.021 442 N CA 1.757 54.748 53.050 -0.099 0.000 0.862 442 N CB -0.173 38.208 38.487 -0.176 0.000 1.018 442 N HN 0.505 nan 8.380 nan 0.000 0.429 443 H N 0.243 119.313 119.070 0.000 0.000 2.436 443 H HA 0.098 4.652 4.556 -0.003 0.000 0.294 443 H C 1.990 177.318 175.328 0.000 0.000 1.048 443 H CA 0.856 56.904 56.048 0.000 0.000 1.353 443 H CB 0.375 30.137 29.762 0.000 0.000 1.414 443 H HN 0.156 nan 8.280 nan 0.000 0.536 444 K N 0.472 120.938 120.400 0.110 0.000 2.001 444 K HA -0.128 4.190 4.320 -0.003 0.000 0.208 444 K C 2.138 178.761 176.600 0.038 0.000 1.048 444 K CA 1.249 57.573 56.287 0.061 0.000 0.932 444 K CB -0.233 32.291 32.500 0.041 0.000 0.715 444 K HN 0.204 nan 8.250 nan 0.000 0.437 445 L N 1.501 122.737 121.223 0.022 0.000 2.046 445 L HA -0.253 4.085 4.340 -0.003 0.000 0.208 445 L C 2.744 179.619 176.870 0.009 0.000 1.077 445 L CA 1.526 56.371 54.840 0.008 0.000 0.747 445 L CB -0.291 41.765 42.059 -0.005 0.000 0.896 445 L HN 0.243 nan 8.230 nan 0.000 0.432 446 Q N -0.411 119.394 119.800 0.008 0.000 2.112 446 Q HA -0.283 4.055 4.340 -0.003 0.000 0.206 446 Q C 1.643 177.661 176.000 0.030 0.000 0.987 446 Q CA 2.362 58.174 55.803 0.014 0.000 0.858 446 Q CB -0.088 28.660 28.738 0.017 0.000 0.905 446 Q HN 0.599 nan 8.270 nan 0.000 0.420 447 D N -0.408 120.018 120.400 0.044 0.000 2.183 447 D HA -0.051 4.587 4.640 -0.003 0.000 0.203 447 D C 1.566 177.880 176.300 0.023 0.000 0.969 447 D CA 1.155 55.177 54.000 0.037 0.000 0.842 447 D CB -0.121 40.705 40.800 0.042 0.000 0.957 447 D HN 0.395 nan 8.370 nan 0.000 0.484 448 A N 0.010 122.842 122.820 0.020 0.000 1.897 448 A HA -0.078 4.241 4.320 -0.003 0.000 0.215 448 A C 2.367 179.957 177.584 0.010 0.000 1.181 448 A CA 1.367 53.412 52.037 0.013 0.000 0.620 448 A CB -0.523 18.484 19.000 0.011 0.000 0.821 448 A HN 0.134 nan 8.150 nan 0.000 0.443 449 S N -0.584 115.121 115.700 0.009 0.000 2.402 449 S HA 0.024 4.493 4.470 -0.003 0.000 0.229 449 S C 2.133 176.737 174.600 0.007 0.000 1.021 449 S CA 1.093 59.297 58.200 0.006 0.000 0.974 449 S CB -0.299 62.903 63.200 0.003 0.000 0.800 449 S HN 0.738 nan 8.310 nan 0.000 0.484 450 A N 0.585 123.412 122.820 0.011 0.000 2.014 450 A HA -0.033 4.285 4.320 -0.003 0.000 0.218 450 A C 1.910 179.500 177.584 0.009 0.000 1.163 450 A CA 1.426 53.469 52.037 0.011 0.000 0.652 450 A CB -0.393 18.616 19.000 0.016 0.000 0.808 450 A HN 0.623 nan 8.150 nan 0.000 0.449 451 E N 0.085 120.291 120.200 0.009 0.000 2.051 451 E HA -0.114 4.234 4.350 -0.003 0.000 0.189 451 E C 2.047 178.651 176.600 0.005 0.000 0.979 451 E CA 1.427 57.831 56.400 0.007 0.000 0.803 451 E CB -0.173 29.531 29.700 0.007 0.000 0.761 451 E HN 0.483 nan 8.360 nan 0.000 0.451 452 V N -0.545 119.372 119.914 0.005 0.000 2.332 452 V HA -0.265 3.853 4.120 -0.003 0.000 0.248 452 V C 1.853 177.949 176.094 0.003 0.000 1.055 452 V CA 2.173 64.476 62.300 0.004 0.000 1.038 452 V CB -0.774 31.051 31.823 0.003 0.000 0.651 452 V HN 0.201 nan 8.190 nan 0.000 0.450 453 E N 0.175 120.377 120.200 0.004 0.000 2.118 453 E HA -0.222 4.126 4.350 -0.003 0.000 0.195 453 E C 2.449 179.051 176.600 0.003 0.000 0.992 453 E CA 1.629 58.031 56.400 0.003 0.000 0.804 453 E CB -0.185 29.517 29.700 0.004 0.000 0.741 453 E HN 0.605 nan 8.360 nan 0.000 0.458 454 R N 0.306 120.808 120.500 0.004 0.000 2.070 454 R HA -0.090 4.248 4.340 -0.003 0.000 0.233 454 R C 2.448 178.750 176.300 0.003 0.000 1.137 454 R CA 1.123 57.226 56.100 0.004 0.000 0.945 454 R CB -0.180 30.123 30.300 0.004 0.000 0.845 454 R HN 0.161 nan 8.270 nan 0.000 0.430 455 L N -0.221 121.004 121.223 0.003 0.000 2.109 455 L HA -0.105 4.233 4.340 -0.003 0.000 0.207 455 L C 2.502 179.374 176.870 0.002 0.000 1.086 455 L CA 1.212 56.054 54.840 0.003 0.000 0.760 455 L CB -0.392 41.669 42.059 0.003 0.000 0.910 455 L HN 0.183 nan 8.230 nan 0.000 0.437 456 R N -0.388 120.114 120.500 0.002 0.000 2.115 456 R HA -0.014 4.324 4.340 -0.003 0.000 0.230 456 R C 1.143 177.444 176.300 0.002 0.000 1.111 456 R CA 0.470 56.571 56.100 0.002 0.000 0.976 456 R CB 0.044 30.345 30.300 0.002 0.000 0.870 456 R HN 0.350 nan 8.270 nan 0.000 0.445 457 R N 0.000 120.501 120.500 0.002 0.000 2.786 457 R HA 0.000 4.338 4.340 -0.003 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