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_B DATA FIRST_RESID 4 DATA SEQUENCE EGKLVIWING DKGYNGLAEV GKKFEKDTGI KVTVEHPDKL EEKFPQVAAT DATA SEQUENCE GDGPDIIFWA HDRFGGYAQS GLLAEITPDK AFQDKLYPFT WDAVRYNGKL DATA SEQUENCE IAYPIAVEAL SLIYNKDLLP NPPKTWEEIP ALDKELKAKG KSALMFNLQE DATA SEQUENCE PYFTWPLIAA DGGYAFKYEN GKYDIKDVGV DNAGAKAGLT FLVDLIKNKH DATA SEQUENCE MNADTDYSIA EAAFNKGETA MTINGPWAWS NIDTSKVNYG VTVLPTFKGQ DATA SEQUENCE PSKPFVGVLS AGINAASPNK ELAKEFLENY LLTDEGLEAV NKDKPLGAVA DATA SEQUENCE LKSYEEELAK DPRIAATMEN AQKGEIMPNI PQMSAFWYAV RTAVINAASG DATA SEQUENCE RQTVDEALKD AQTRITAARD GLRAVXEARN VTHLLQQELT EAQKGFQDVE DATA SEQUENCE AQAATANHTV XALXASLDAE KAQGQKKVEE LEGEITTLNH KLQDASAEVE DATA SEQUENCE RLRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.595 176.600 -0.008 0.000 1.382 4 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 4 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 5 G N 2.793 111.591 108.800 -0.003 0.000 2.217 5 G HA2 -0.330 3.630 3.960 0.000 0.000 0.246 5 G HA3 -0.330 3.630 3.960 0.000 0.000 0.246 5 G C -0.024 174.879 174.900 0.005 0.000 0.990 5 G CA 0.692 45.792 45.100 0.001 0.000 0.627 5 G HN 0.848 nan 8.290 nan 0.000 0.522 6 K N -0.725 119.676 120.400 0.002 0.000 2.509 6 K HA 0.841 5.161 4.320 0.000 0.000 0.266 6 K C -1.038 175.553 176.600 -0.016 0.000 0.987 6 K CA -1.296 54.993 56.287 0.003 0.000 0.868 6 K CB 1.623 34.123 32.500 0.001 0.000 1.421 6 K HN 0.161 nan 8.250 nan 0.000 0.444 7 L N 2.117 123.318 121.223 -0.037 0.000 2.305 7 L HA 0.498 4.838 4.340 0.000 0.000 0.284 7 L C -0.895 175.922 176.870 -0.090 0.000 1.013 7 L CA -1.264 53.520 54.840 -0.093 0.000 0.819 7 L CB 1.901 43.842 42.059 -0.197 0.000 1.227 7 L HN 0.514 nan 8.230 nan 0.000 0.417 8 V N 5.951 125.822 119.914 -0.071 0.000 2.435 8 V HA 0.587 4.707 4.120 0.000 0.000 0.290 8 V C -0.395 175.681 176.094 -0.030 0.000 1.030 8 V CA -0.263 62.023 62.300 -0.024 0.000 0.881 8 V CB 1.702 33.525 31.823 -0.001 0.000 0.983 8 V HN 0.583 nan 8.190 nan 0.000 0.445 9 I N 6.446 127.071 120.570 0.092 0.000 2.545 9 I HA 0.476 4.647 4.170 0.000 0.000 0.292 9 I C -1.302 175.097 176.117 0.471 0.000 1.040 9 I CA -0.419 60.999 61.300 0.197 0.000 1.068 9 I CB 2.129 40.248 38.000 0.198 0.000 1.251 9 I HN 0.564 nan 8.210 nan 0.000 0.424 10 W N 7.221 128.634 121.300 0.188 0.000 2.475 10 W HA 0.671 5.331 4.660 0.000 0.000 0.317 10 W C -0.439 176.262 176.519 0.303 0.000 1.046 10 W CA -0.964 56.492 57.345 0.185 0.000 1.215 10 W CB 1.258 30.796 29.460 0.131 0.000 1.335 10 W HN 0.180 nan 8.180 nan 0.000 0.471 11 I N 3.166 123.986 120.570 0.417 0.000 2.828 11 I HA 0.340 4.510 4.170 0.000 0.000 0.302 11 I C -0.085 176.213 176.117 0.303 0.000 1.101 11 I CA -0.864 60.648 61.300 0.353 0.000 1.031 11 I CB 1.740 39.803 38.000 0.106 0.000 1.231 11 I HN 0.233 nan 8.210 nan 0.000 0.427 12 N N 3.072 121.967 118.700 0.324 0.000 2.444 12 N HA 0.203 4.943 4.740 0.000 0.000 0.255 12 N C 0.983 176.596 175.510 0.172 0.000 1.255 12 N CA 0.921 54.138 53.050 0.279 0.000 0.933 12 N CB 1.513 40.123 38.487 0.205 0.000 1.143 12 N HN 0.737 nan 8.380 nan 0.000 0.453 13 G N 0.340 109.222 108.800 0.136 0.000 2.509 13 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 13 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 13 G C 0.555 175.536 174.900 0.134 0.000 1.124 13 G CA 0.922 46.055 45.100 0.055 0.000 0.776 13 G HN 0.813 nan 8.290 nan 0.000 0.547 14 D N -0.423 120.027 120.400 0.083 0.000 2.336 14 D HA 0.110 4.750 4.640 0.000 0.000 0.228 14 D C 0.676 176.987 176.300 0.019 0.000 1.120 14 D CA 0.023 54.047 54.000 0.040 0.000 0.839 14 D CB 0.205 41.007 40.800 0.005 0.000 0.932 14 D HN 0.010 nan 8.370 nan 0.000 0.509 15 K N -0.379 120.052 120.400 0.051 0.000 2.280 15 K HA 0.585 4.905 4.320 0.000 0.000 0.234 15 K C 0.618 177.183 176.600 -0.059 0.000 1.028 15 K CA -0.951 55.340 56.287 0.007 0.000 0.882 15 K CB 0.995 33.507 32.500 0.021 0.000 1.194 15 K HN -0.004 nan 8.250 nan 0.000 0.458 16 G N 1.778 110.517 108.800 -0.102 0.000 3.101 16 G HA2 0.165 4.125 3.960 0.000 0.000 0.272 16 G HA3 0.165 4.125 3.960 0.000 0.000 0.272 16 G C 0.701 175.497 174.900 -0.175 0.000 0.801 16 G CA -0.204 44.778 45.100 -0.198 0.000 1.978 16 G HN 0.574 nan 8.290 nan 0.000 0.591 17 Y N 0.529 120.774 120.300 -0.091 0.000 2.242 17 Y HA -0.108 4.442 4.550 0.000 0.000 0.291 17 Y C 2.158 178.043 175.900 -0.025 0.000 1.137 17 Y CA 1.163 59.222 58.100 -0.067 0.000 1.181 17 Y CB -0.572 37.852 38.460 -0.060 0.000 0.989 17 Y HN 0.387 nan 8.280 nan 0.000 0.527 18 N N 0.862 119.447 118.700 -0.192 0.000 2.058 18 N HA -0.093 4.647 4.740 0.000 0.000 0.191 18 N C 2.278 177.771 175.510 -0.029 0.000 1.037 18 N CA 1.370 54.388 53.050 -0.054 0.000 0.848 18 N CB -0.684 37.722 38.487 -0.135 0.000 1.021 18 N HN 0.522 nan 8.380 nan 0.000 0.422 19 G N 1.386 110.137 108.800 -0.081 0.000 2.505 19 G HA2 -0.275 3.686 3.960 0.000 0.000 0.220 19 G HA3 -0.275 3.686 3.960 0.000 0.000 0.220 19 G C 1.446 176.345 174.900 -0.002 0.000 1.145 19 G CA 0.847 45.923 45.100 -0.041 0.000 0.761 19 G HN 0.197 nan 8.290 nan 0.000 0.571 20 L N 1.251 122.473 121.223 -0.001 0.000 2.093 20 L HA 0.265 4.605 4.340 0.000 0.000 0.208 20 L C 3.049 179.989 176.870 0.117 0.000 1.085 20 L CA 2.007 56.871 54.840 0.039 0.000 0.755 20 L CB -0.805 41.236 42.059 -0.030 0.000 0.904 20 L HN 0.235 nan 8.230 nan 0.000 0.435 21 A N -0.556 122.329 122.820 0.108 0.000 1.908 21 A HA -0.211 4.110 4.320 0.000 0.000 0.218 21 A C 2.103 179.761 177.584 0.123 0.000 1.181 21 A CA 1.783 53.894 52.037 0.122 0.000 0.627 21 A CB -0.605 18.468 19.000 0.122 0.000 0.818 21 A HN 0.580 nan 8.150 nan 0.000 0.445 22 E N -0.041 120.217 120.200 0.097 0.000 2.070 22 E HA -0.165 4.185 4.350 0.000 0.000 0.197 22 E C 2.171 178.853 176.600 0.136 0.000 1.004 22 E CA 1.609 58.065 56.400 0.094 0.000 0.805 22 E CB -0.712 29.023 29.700 0.059 0.000 0.744 22 E HN 0.467 nan 8.360 nan 0.000 0.451 23 V N 1.053 121.058 119.914 0.151 0.000 2.407 23 V HA -0.175 3.946 4.120 0.000 0.000 0.248 23 V C 2.479 178.790 176.094 0.361 0.000 1.055 23 V CA 1.852 64.278 62.300 0.210 0.000 1.049 23 V CB -1.219 30.685 31.823 0.135 0.000 0.662 23 V HN 0.320 nan 8.190 nan 0.000 0.455 24 G N -0.069 108.940 108.800 0.349 0.000 2.440 24 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 24 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 24 G C 1.677 176.725 174.900 0.247 0.000 1.154 24 G CA 0.839 46.115 45.100 0.293 0.000 0.767 24 G HN 0.487 nan 8.290 nan 0.000 0.552 25 K N -0.005 120.509 120.400 0.189 0.000 2.148 25 K HA 0.025 4.346 4.320 0.000 0.000 0.204 25 K C 2.476 179.177 176.600 0.167 0.000 1.050 25 K CA 0.626 57.001 56.287 0.148 0.000 0.942 25 K CB -0.072 32.494 32.500 0.110 0.000 0.724 25 K HN 0.061 nan 8.250 nan 0.000 0.446 26 K N 0.362 120.894 120.400 0.220 0.000 2.097 26 K HA -0.110 4.210 4.320 0.000 0.000 0.205 26 K C 1.934 178.704 176.600 0.284 0.000 1.050 26 K CA 1.049 57.489 56.287 0.254 0.000 0.938 26 K CB -0.145 32.538 32.500 0.306 0.000 0.718 26 K HN 0.064 nan 8.250 nan 0.000 0.442 27 F N 2.073 122.057 119.950 0.057 0.000 2.163 27 F HA -0.123 4.405 4.527 0.000 0.000 0.297 27 F C 2.418 178.162 175.800 -0.094 0.000 1.094 27 F CA 1.488 59.359 58.000 -0.214 0.000 1.290 27 F CB -0.115 38.805 39.000 -0.134 0.000 1.017 27 F HN 0.127 nan 8.300 nan 0.000 0.483 28 E N 0.329 120.588 120.200 0.099 0.000 2.085 28 E HA -0.289 4.062 4.350 0.000 0.000 0.194 28 E C 2.350 178.928 176.600 -0.037 0.000 0.994 28 E CA 1.419 57.827 56.400 0.013 0.000 0.801 28 E CB -0.216 29.523 29.700 0.066 0.000 0.743 28 E HN 0.384 nan 8.360 nan 0.000 0.453 29 K N 0.255 120.660 120.400 0.008 0.000 2.002 29 K HA -0.185 4.135 4.320 0.000 0.000 0.209 29 K C 1.588 178.170 176.600 -0.029 0.000 1.048 29 K CA 1.973 58.265 56.287 0.008 0.000 0.930 29 K CB -0.058 32.472 32.500 0.049 0.000 0.714 29 K HN 0.054 nan 8.250 nan 0.000 0.438 30 D N -0.602 119.774 120.400 -0.040 0.000 2.219 30 D HA -0.084 4.556 4.640 0.000 0.000 0.205 30 D C 1.389 177.603 176.300 -0.144 0.000 0.970 30 D CA 1.562 55.537 54.000 -0.040 0.000 0.851 30 D CB 0.237 41.092 40.800 0.092 0.000 0.943 30 D HN 0.484 nan 8.370 nan 0.000 0.488 31 T N -5.330 109.047 114.554 -0.294 0.000 3.004 31 T HA 0.406 4.756 4.350 0.000 0.000 0.266 31 T C 1.632 176.211 174.700 -0.202 0.000 0.986 31 T CA 0.320 62.240 62.100 -0.300 0.000 0.902 31 T CB 1.001 69.544 68.868 -0.541 0.000 1.118 31 T HN 0.109 nan 8.240 nan 0.000 0.522 32 G N 2.024 110.730 108.800 -0.158 0.000 2.179 32 G HA2 -0.196 3.765 3.960 0.000 0.000 0.260 32 G HA3 -0.196 3.765 3.960 0.000 0.000 0.260 32 G C 0.031 174.886 174.900 -0.074 0.000 0.977 32 G CA 0.032 45.080 45.100 -0.088 0.000 0.641 32 G HN 0.569 nan 8.290 nan 0.000 0.533 33 I N 1.423 121.926 120.570 -0.112 0.000 2.337 33 I HA 0.235 4.405 4.170 0.000 0.000 0.291 33 I C 0.868 177.000 176.117 0.025 0.000 1.046 33 I CA -0.527 60.751 61.300 -0.036 0.000 1.324 33 I CB 1.168 39.164 38.000 -0.006 0.000 1.409 33 I HN 0.062 nan 8.210 nan 0.000 0.494 34 K N 5.710 126.124 120.400 0.023 0.000 2.379 34 K HA 0.318 4.638 4.320 0.000 0.000 0.284 34 K C -0.943 175.676 176.600 0.030 0.000 1.044 34 K CA -0.239 56.067 56.287 0.032 0.000 0.974 34 K CB 0.890 33.403 32.500 0.021 0.000 0.962 34 K HN 0.342 nan 8.250 nan 0.000 0.474 35 V N 4.118 124.050 119.914 0.030 0.000 2.417 35 V HA 0.220 4.340 4.120 0.000 0.000 0.291 35 V C -0.334 175.754 176.094 -0.010 0.000 1.024 35 V CA -0.658 61.618 62.300 -0.039 0.000 0.861 35 V CB 1.802 33.545 31.823 -0.133 0.000 0.985 35 V HN 0.814 nan 8.190 nan 0.000 0.436 36 T N 4.449 119.000 114.554 -0.005 0.000 2.797 36 T HA 0.634 4.985 4.350 0.000 0.000 0.279 36 T C -0.375 174.365 174.700 0.067 0.000 0.991 36 T CA -0.479 61.645 62.100 0.040 0.000 0.979 36 T CB 1.734 70.632 68.868 0.051 0.000 0.943 36 T HN 0.317 nan 8.240 nan 0.000 0.444 37 V N 3.253 123.225 119.914 0.097 0.000 2.459 37 V HA 0.524 4.645 4.120 0.000 0.000 0.295 37 V C -0.074 176.105 176.094 0.143 0.000 1.029 37 V CA -0.748 61.636 62.300 0.140 0.000 0.874 37 V CB 1.669 33.578 31.823 0.144 0.000 0.985 37 V HN 0.873 nan 8.190 nan 0.000 0.438 38 E N 2.678 122.980 120.200 0.170 0.000 2.343 38 E HA 0.530 4.880 4.350 0.000 0.000 0.270 38 E C -1.178 175.377 176.600 -0.075 0.000 0.895 38 E CA -0.740 55.655 56.400 -0.009 0.000 0.767 38 E CB 2.020 31.686 29.700 -0.056 0.000 1.248 38 E HN 0.920 nan 8.360 nan 0.000 0.440 39 H N 0.561 119.438 119.070 -0.322 0.000 2.380 39 H HA 0.359 4.915 4.556 0.000 0.000 0.231 39 H C -2.705 172.421 175.328 -0.338 0.000 1.415 39 H CA -2.171 53.684 56.048 -0.321 0.000 1.433 39 H CB -0.204 29.313 29.762 -0.409 0.000 1.544 39 H HN 0.261 nan 8.280 nan 0.000 0.503 40 P HA 0.124 nan 4.420 nan 0.000 0.276 40 P C -0.103 177.018 177.300 -0.299 0.000 1.252 40 P CA -0.356 62.441 63.100 -0.504 0.000 0.802 40 P CB 1.521 32.762 31.700 -0.764 0.000 1.035 41 D N 1.147 121.417 120.400 -0.218 0.000 2.424 41 D HA 0.022 4.663 4.640 0.000 0.000 0.244 41 D C -0.088 176.155 176.300 -0.096 0.000 1.134 41 D CA 0.174 54.107 54.000 -0.111 0.000 0.881 41 D CB 0.148 40.897 40.800 -0.085 0.000 1.191 41 D HN 0.083 nan 8.370 nan 0.000 0.445 42 K N 2.870 123.252 120.400 -0.030 0.000 4.462 42 K HA -0.178 4.142 4.320 0.000 0.000 0.278 42 K C 0.843 177.393 176.600 -0.084 0.000 0.789 42 K CA 0.469 56.744 56.287 -0.019 0.000 0.765 42 K CB -1.631 30.865 32.500 -0.007 0.000 1.839 42 K HN 0.563 nan 8.250 nan 0.000 0.418 43 L N -0.515 120.635 121.223 -0.121 0.000 2.418 43 L HA 0.014 4.354 4.340 0.000 0.000 0.218 43 L C 2.112 178.897 176.870 -0.141 0.000 1.125 43 L CA 0.720 55.481 54.840 -0.131 0.000 0.835 43 L CB -0.180 41.801 42.059 -0.129 0.000 0.953 43 L HN 0.367 nan 8.230 nan 0.000 0.454 44 E N 1.369 121.280 120.200 -0.483 0.000 2.106 44 E HA -0.274 4.076 4.350 0.000 0.000 0.192 44 E C 1.551 178.083 176.600 -0.113 0.000 0.984 44 E CA 1.741 57.804 56.400 -0.563 0.000 0.806 44 E CB -0.425 28.589 29.700 -1.144 0.000 0.750 44 E HN 0.771 nan 8.360 nan 0.000 0.458 45 E N 0.773 120.923 120.200 -0.083 0.000 2.152 45 E HA -0.044 4.306 4.350 0.000 0.000 0.192 45 E C 2.079 178.679 176.600 -0.000 0.000 0.983 45 E CA 0.642 57.034 56.400 -0.014 0.000 0.818 45 E CB 0.061 29.753 29.700 -0.014 0.000 0.758 45 E HN 0.197 nan 8.360 nan 0.000 0.467 46 K N -0.063 120.349 120.400 0.021 0.000 2.288 46 K HA -0.086 4.234 4.320 0.000 0.000 0.201 46 K C 1.726 178.418 176.600 0.154 0.000 1.048 46 K CA 0.337 56.671 56.287 0.078 0.000 0.956 46 K CB -0.009 32.536 32.500 0.076 0.000 0.746 46 K HN 0.032 nan 8.250 nan 0.000 0.461 47 F N 3.007 122.940 119.950 -0.028 0.000 2.051 47 F HA -0.101 4.427 4.527 0.000 0.000 0.296 47 F C -1.225 174.394 175.800 -0.301 0.000 1.122 47 F CA 0.719 58.623 58.000 -0.158 0.000 1.201 47 F CB -0.904 37.887 39.000 -0.350 0.000 0.978 47 F HN -0.009 nan 8.300 nan 0.000 0.472 48 P HA -0.184 nan 4.420 nan 0.000 0.223 48 P C 0.944 178.019 177.300 -0.375 0.000 1.144 48 P CA 1.598 64.372 63.100 -0.544 0.000 0.783 48 P CB -0.203 31.320 31.700 -0.296 0.000 0.771 49 Q N -0.364 119.280 119.800 -0.260 0.000 2.250 49 Q HA -0.017 4.323 4.340 0.000 0.000 0.200 49 Q C 2.152 178.042 176.000 -0.183 0.000 0.941 49 Q CA 1.166 56.867 55.803 -0.171 0.000 0.872 49 Q CB -0.105 28.579 28.738 -0.089 0.000 0.965 49 Q HN 0.234 nan 8.270 nan 0.000 0.480 50 V N -3.452 116.329 119.914 -0.222 0.000 3.125 50 V HA 0.252 4.372 4.120 0.000 0.000 0.249 50 V C 2.003 177.908 176.094 -0.316 0.000 1.113 50 V CA 0.893 63.074 62.300 -0.197 0.000 1.106 50 V CB -0.478 31.292 31.823 -0.089 0.000 0.768 50 V HN 0.170 nan 8.190 nan 0.000 0.468 51 A N 1.093 123.585 122.820 -0.548 0.000 1.930 51 A HA 0.225 4.546 4.320 0.000 0.000 0.217 51 A C 2.289 179.650 177.584 -0.372 0.000 1.175 51 A CA 1.771 53.463 52.037 -0.575 0.000 0.627 51 A CB -0.809 17.563 19.000 -1.047 0.000 0.815 51 A HN 0.927 nan 8.150 nan 0.000 0.443 52 A N -0.317 122.300 122.820 -0.338 0.000 2.235 52 A HA 0.199 4.519 4.320 0.000 0.000 0.208 52 A C 1.272 178.760 177.584 -0.161 0.000 1.172 52 A CA 1.461 53.364 52.037 -0.225 0.000 0.786 52 A CB -0.720 18.158 19.000 -0.203 0.000 0.804 52 A HN 0.696 nan 8.150 nan 0.000 0.479 53 T N -4.361 110.097 114.554 -0.159 0.000 3.514 53 T HA 0.475 4.825 4.350 0.000 0.000 0.259 53 T C 0.883 175.514 174.700 -0.116 0.000 1.466 53 T CA 0.244 62.275 62.100 -0.116 0.000 1.562 53 T CB -0.046 68.767 68.868 -0.091 0.000 0.924 53 T HN 1.326 nan 8.240 nan 0.000 0.678 54 G N 1.414 110.138 108.800 -0.126 0.000 2.352 54 G HA2 -0.247 3.714 3.960 0.000 0.000 0.295 54 G HA3 -0.247 3.714 3.960 0.000 0.000 0.295 54 G C -0.037 174.793 174.900 -0.117 0.000 0.991 54 G CA 0.702 45.734 45.100 -0.113 0.000 0.796 54 G HN 0.660 nan 8.290 nan 0.000 0.511 55 D N -1.247 119.067 120.400 -0.144 0.000 2.650 55 D HA 0.647 5.288 4.640 0.000 0.000 0.255 55 D C 1.054 177.232 176.300 -0.203 0.000 1.135 55 D CA 1.018 54.938 54.000 -0.133 0.000 1.099 55 D CB 1.142 41.888 40.800 -0.090 0.000 1.273 55 D HN 1.137 nan 8.370 nan 0.000 0.628 56 G N 0.383 109.069 108.800 -0.190 0.000 2.553 56 G HA2 -0.142 3.818 3.960 0.000 0.000 0.242 56 G HA3 -0.142 3.818 3.960 0.000 0.000 0.242 56 G C -2.525 172.052 174.900 -0.537 0.000 1.277 56 G CA -0.378 44.478 45.100 -0.407 0.000 0.910 56 G HN 0.504 nan 8.290 nan 0.000 0.576 57 P HA 0.375 nan 4.420 nan 0.000 0.282 57 P C -0.097 177.012 177.300 -0.318 0.000 1.249 57 P CA -0.268 62.389 63.100 -0.738 0.000 0.806 57 P CB 1.093 32.103 31.700 -1.149 0.000 0.984 58 D N 0.959 121.237 120.400 -0.203 0.000 2.183 58 D HA 0.022 4.663 4.640 0.000 0.000 0.203 58 D C 0.840 177.091 176.300 -0.081 0.000 0.969 58 D CA 1.299 55.232 54.000 -0.111 0.000 0.842 58 D CB 0.511 41.259 40.800 -0.087 0.000 0.957 58 D HN 0.407 nan 8.370 nan 0.000 0.484 59 I N -0.777 119.742 120.570 -0.085 0.000 2.722 59 I HA 0.399 4.570 4.170 0.000 0.000 0.295 59 I C -1.936 174.179 176.117 -0.003 0.000 1.161 59 I CA -0.926 60.349 61.300 -0.041 0.000 1.032 59 I CB 2.993 41.003 38.000 0.017 0.000 1.244 59 I HN -0.290 nan 8.210 nan 0.000 0.421 60 I N 6.597 127.127 120.570 -0.067 0.000 2.466 60 I HA 0.485 4.656 4.170 0.000 0.000 0.289 60 I C -1.611 174.634 176.117 0.214 0.000 1.026 60 I CA -0.613 60.721 61.300 0.056 0.000 1.078 60 I CB 1.436 39.213 38.000 -0.371 0.000 1.249 60 I HN 0.544 nan 8.210 nan 0.000 0.429 61 F N 7.959 128.118 119.950 0.349 0.000 2.405 61 F HA 0.477 5.005 4.527 0.000 0.000 0.355 61 F C -0.265 175.846 175.800 0.519 0.000 1.121 61 F CA -0.021 58.205 58.000 0.377 0.000 1.112 61 F CB 0.970 40.135 39.000 0.274 0.000 1.126 61 F HN 0.428 nan 8.300 nan 0.000 0.481 62 W N 1.730 123.188 121.300 0.262 0.000 2.937 62 W HA 0.610 5.270 4.660 0.000 0.000 0.360 62 W C -1.267 175.164 176.519 -0.148 0.000 1.215 62 W CA -1.436 55.987 57.345 0.130 0.000 1.183 62 W CB 1.612 31.250 29.460 0.298 0.000 1.458 62 W HN 0.535 nan 8.180 nan 0.000 0.574 63 A N 1.508 124.035 122.820 -0.489 0.000 2.546 63 A HA -0.016 4.305 4.320 0.000 0.000 0.243 63 A C 1.005 178.456 177.584 -0.221 0.000 1.063 63 A CA 1.217 53.088 52.037 -0.277 0.000 0.757 63 A CB -0.355 18.465 19.000 -0.301 0.000 0.991 63 A HN 0.821 nan 8.150 nan 0.000 0.503 64 H N 1.537 120.388 119.070 -0.365 0.000 2.460 64 H HA -0.204 4.352 4.556 0.000 0.000 0.297 64 H C 1.192 176.426 175.328 -0.156 0.000 1.103 64 H CA 1.609 57.407 56.048 -0.416 0.000 1.292 64 H CB -0.004 29.645 29.762 -0.188 0.000 1.376 64 H HN 0.710 nan 8.280 nan 0.000 0.531 65 D N 1.033 120.989 120.400 -0.740 0.000 2.144 65 D HA -0.175 4.465 4.640 0.000 0.000 0.199 65 D C 1.788 177.980 176.300 -0.180 0.000 0.984 65 D CA 0.681 54.374 54.000 -0.512 0.000 0.834 65 D CB -0.371 40.194 40.800 -0.392 0.000 0.955 65 D HN 0.273 nan 8.370 nan 0.000 0.465 66 R N -0.556 119.901 120.500 -0.072 0.000 2.293 66 R HA -0.003 4.337 4.340 0.000 0.000 0.219 66 R C 1.689 177.726 176.300 -0.437 0.000 1.091 66 R CA 0.207 56.200 56.100 -0.179 0.000 1.004 66 R CB -0.685 29.555 30.300 -0.101 0.000 0.865 66 R HN 0.286 nan 8.270 nan 0.000 0.469 67 F N -0.432 119.251 119.950 -0.446 0.000 2.335 67 F HA 0.125 4.652 4.527 0.000 0.000 0.296 67 F C 2.401 178.034 175.800 -0.279 0.000 1.091 67 F CA 0.680 58.468 58.000 -0.354 0.000 1.399 67 F CB -0.994 37.958 39.000 -0.079 0.000 1.067 67 F HN 0.073 nan 8.300 nan 0.000 0.520 68 G N -0.307 108.450 108.800 -0.073 0.000 2.422 68 G HA2 -0.144 3.816 3.960 0.000 0.000 0.218 68 G HA3 -0.144 3.816 3.960 0.000 0.000 0.218 68 G C 2.054 176.703 174.900 -0.418 0.000 1.140 68 G CA 0.821 45.740 45.100 -0.300 0.000 0.775 68 G HN 0.485 nan 8.290 nan 0.000 0.545 69 G N -0.056 108.621 108.800 -0.204 0.000 2.408 69 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 69 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 69 G C 1.593 176.509 174.900 0.026 0.000 1.150 69 G CA 0.885 45.929 45.100 -0.092 0.000 0.776 69 G HN 0.379 nan 8.290 nan 0.000 0.542 70 Y N 1.064 121.301 120.300 -0.105 0.000 2.263 70 Y HA 0.206 4.756 4.550 0.000 0.000 0.292 70 Y C 3.028 178.829 175.900 -0.164 0.000 1.130 70 Y CA -0.109 57.931 58.100 -0.099 0.000 1.179 70 Y CB -1.099 37.318 38.460 -0.071 0.000 0.998 70 Y HN 0.259 nan 8.280 nan 0.000 0.532 71 A N -0.099 122.638 122.820 -0.139 0.000 1.969 71 A HA -0.215 4.106 4.320 0.000 0.000 0.218 71 A C 2.267 179.734 177.584 -0.196 0.000 1.169 71 A CA 1.455 53.357 52.037 -0.224 0.000 0.635 71 A CB -0.750 18.005 19.000 -0.409 0.000 0.810 71 A HN 0.499 nan 8.150 nan 0.000 0.445 72 Q N 0.211 119.823 119.800 -0.312 0.000 2.181 72 Q HA -0.125 4.215 4.340 0.000 0.000 0.205 72 Q C 0.826 176.852 176.000 0.043 0.000 0.980 72 Q CA 1.620 57.430 55.803 0.011 0.000 0.862 72 Q CB -0.090 28.669 28.738 0.035 0.000 0.905 72 Q HN 0.576 nan 8.270 nan 0.000 0.429 73 S N -0.274 115.428 115.700 0.003 0.000 2.685 73 S HA 0.236 4.706 4.470 0.000 0.000 0.240 73 S C 0.767 175.354 174.600 -0.022 0.000 0.967 73 S CA 0.242 58.439 58.200 -0.006 0.000 1.009 73 S CB 0.448 63.634 63.200 -0.023 0.000 0.776 73 S HN 0.624 nan 8.310 nan 0.000 0.467 74 G N 1.763 110.564 108.800 0.001 0.000 2.420 74 G HA2 -0.308 3.652 3.960 0.000 0.000 0.305 74 G HA3 -0.308 3.652 3.960 0.000 0.000 0.305 74 G C 0.637 175.518 174.900 -0.031 0.000 0.971 74 G CA 0.718 45.818 45.100 -0.001 0.000 0.843 74 G HN 0.592 nan 8.290 nan 0.000 0.512 75 L N -1.624 119.571 121.223 -0.046 0.000 2.313 75 L HA 0.250 4.590 4.340 0.000 0.000 0.214 75 L C 1.608 178.458 176.870 -0.033 0.000 1.119 75 L CA 0.455 55.237 54.840 -0.095 0.000 0.809 75 L CB -0.072 41.878 42.059 -0.181 0.000 0.933 75 L HN 0.251 nan 8.230 nan 0.000 0.449 76 L N -0.213 121.012 121.223 0.003 0.000 2.322 76 L HA 0.501 4.841 4.340 0.000 0.000 0.279 76 L C 0.377 177.251 176.870 0.006 0.000 1.036 76 L CA -0.662 54.182 54.840 0.006 0.000 0.807 76 L CB 1.527 43.568 42.059 -0.030 0.000 1.226 76 L HN -0.091 nan 8.230 nan 0.000 0.433 77 A N 2.215 125.040 122.820 0.008 0.000 2.425 77 A HA 0.166 4.487 4.320 0.000 0.000 0.249 77 A C 0.039 177.634 177.584 0.018 0.000 1.084 77 A CA -0.245 51.799 52.037 0.012 0.000 0.781 77 A CB 0.231 19.241 19.000 0.015 0.000 1.019 77 A HN 0.779 nan 8.150 nan 0.000 0.490 78 E N 1.550 121.761 120.200 0.017 0.000 2.344 78 E HA 0.346 4.696 4.350 0.000 0.000 0.270 78 E C -0.304 176.293 176.600 -0.005 0.000 1.021 78 E CA -0.300 56.108 56.400 0.013 0.000 0.887 78 E CB 0.262 29.971 29.700 0.014 0.000 0.997 78 E HN 0.561 nan 8.360 nan 0.000 0.429 79 I N 1.351 121.898 120.570 -0.038 0.000 2.488 79 I HA 0.454 4.624 4.170 0.000 0.000 0.299 79 I C -0.349 175.715 176.117 -0.089 0.000 0.984 79 I CA -0.675 60.578 61.300 -0.079 0.000 1.250 79 I CB 1.986 39.839 38.000 -0.246 0.000 1.389 79 I HN 0.362 nan 8.210 nan 0.000 0.488 80 T N 2.133 116.657 114.554 -0.050 0.000 3.141 80 T HA 0.542 4.892 4.350 0.000 0.000 0.377 80 T C -2.712 171.973 174.700 -0.025 0.000 1.258 80 T CA -1.321 60.751 62.100 -0.046 0.000 1.263 80 T CB 0.580 69.437 68.868 -0.018 0.000 1.066 80 T HN 0.566 nan 8.240 nan 0.000 0.546 81 P HA 0.367 nan 4.420 nan 0.000 0.304 81 P C -0.440 176.870 177.300 0.017 0.000 1.366 81 P CA -0.393 62.710 63.100 0.005 0.000 0.859 81 P CB 1.218 32.968 31.700 0.084 0.000 0.961 82 D N 2.609 123.044 120.400 0.058 0.000 2.400 82 D HA -0.053 4.587 4.640 0.000 0.000 0.238 82 D C 0.898 177.248 176.300 0.084 0.000 1.157 82 D CA -0.178 53.855 54.000 0.054 0.000 0.889 82 D CB 1.594 42.431 40.800 0.062 0.000 1.199 82 D HN 0.294 nan 8.370 nan 0.000 0.436 83 K N 0.786 121.205 120.400 0.031 0.000 2.152 83 K HA -0.188 4.132 4.320 0.000 0.000 0.206 83 K C 1.993 178.630 176.600 0.063 0.000 1.048 83 K CA 1.226 57.521 56.287 0.014 0.000 0.933 83 K CB -0.307 32.187 32.500 -0.010 0.000 0.721 83 K HN 0.577 nan 8.250 nan 0.000 0.447 84 A N 0.801 123.671 122.820 0.083 0.000 1.892 84 A HA -0.234 4.087 4.320 0.000 0.000 0.218 84 A C 1.969 179.630 177.584 0.128 0.000 1.188 84 A CA 1.663 53.755 52.037 0.090 0.000 0.631 84 A CB -0.845 18.211 19.000 0.094 0.000 0.822 84 A HN 0.483 nan 8.150 nan 0.000 0.447 85 F N 0.560 120.555 119.950 0.076 0.000 2.234 85 F HA -0.140 4.387 4.527 0.000 0.000 0.299 85 F C 2.529 178.467 175.800 0.231 0.000 1.087 85 F CA 1.888 59.972 58.000 0.141 0.000 1.340 85 F CB -0.200 38.902 39.000 0.171 0.000 1.031 85 F HN 0.314 nan 8.300 nan 0.000 0.500 86 Q N -0.342 119.625 119.800 0.279 0.000 2.226 86 Q HA -0.192 4.149 4.340 0.000 0.000 0.204 86 Q C 0.997 177.163 176.000 0.276 0.000 0.975 86 Q CA 1.486 57.436 55.803 0.245 0.000 0.866 86 Q CB -0.269 28.368 28.738 -0.169 0.000 0.915 86 Q HN 0.421 nan 8.270 nan 0.000 0.440 87 D N 0.119 120.575 120.400 0.094 0.000 2.349 87 D HA -0.009 4.632 4.640 0.000 0.000 0.224 87 D C 1.104 177.366 176.300 -0.063 0.000 1.029 87 D CA 0.520 54.542 54.000 0.037 0.000 0.879 87 D CB 0.161 40.970 40.800 0.015 0.000 0.906 87 D HN 0.160 nan 8.370 nan 0.000 0.528 88 K N -0.312 119.998 120.400 -0.150 0.000 2.228 88 K HA 0.032 4.352 4.320 0.000 0.000 0.202 88 K C 0.273 176.699 176.600 -0.290 0.000 1.051 88 K CA 0.372 56.500 56.287 -0.265 0.000 0.960 88 K CB 0.400 32.635 32.500 -0.442 0.000 0.743 88 K HN 0.042 nan 8.250 nan 0.000 0.458 89 L N -0.030 121.051 121.223 -0.235 0.000 2.358 89 L HA 0.244 4.584 4.340 0.000 0.000 0.268 89 L C -0.229 176.486 176.870 -0.258 0.000 1.032 89 L CA -0.752 53.909 54.840 -0.298 0.000 0.805 89 L CB 0.254 42.035 42.059 -0.464 0.000 1.253 89 L HN -0.058 nan 8.230 nan 0.000 0.452 90 Y N 2.724 122.881 120.300 -0.237 0.000 2.544 90 Y HA 0.045 4.596 4.550 0.000 0.000 0.330 90 Y C -1.202 174.588 175.900 -0.183 0.000 1.136 90 Y CA -0.952 57.052 58.100 -0.159 0.000 1.417 90 Y CB -0.098 38.261 38.460 -0.168 0.000 1.229 90 Y HN 0.540 nan 8.280 nan 0.000 0.532 91 P HA -0.346 nan 4.420 nan 0.000 0.221 91 P C 1.595 179.014 177.300 0.198 0.000 1.160 91 P CA 2.155 65.424 63.100 0.280 0.000 0.933 91 P CB -0.266 31.594 31.700 0.267 0.000 0.793 92 F N 0.366 120.404 119.950 0.148 0.000 2.307 92 F HA -0.148 4.379 4.527 0.000 0.000 0.301 92 F C 1.937 177.756 175.800 0.031 0.000 1.076 92 F CA 1.851 59.897 58.000 0.077 0.000 1.383 92 F CB -2.278 36.737 39.000 0.025 0.000 1.055 92 F HN -0.017 nan 8.300 nan 0.000 0.526 93 T N -3.062 110.909 114.554 -0.973 0.000 2.821 93 T HA -0.209 4.142 4.350 0.000 0.000 0.267 93 T C 1.609 176.091 174.700 -0.363 0.000 1.046 93 T CA 1.176 62.799 62.100 -0.795 0.000 1.139 93 T CB -1.283 67.070 68.868 -0.860 0.000 0.871 93 T HN 0.592 nan 8.240 nan 0.000 0.454 94 W N 2.195 123.422 121.300 -0.121 0.000 2.338 94 W HA -0.026 4.634 4.660 0.000 0.000 0.304 94 W C 2.094 178.635 176.519 0.036 0.000 1.212 94 W CA 0.498 57.833 57.345 -0.016 0.000 1.264 94 W CB -0.306 29.164 29.460 0.016 0.000 1.142 94 W HN 0.223 nan 8.180 nan 0.000 0.512 95 D N 0.011 120.569 120.400 0.263 0.000 2.271 95 D HA -0.155 4.485 4.640 0.000 0.000 0.207 95 D C 1.982 178.399 176.300 0.194 0.000 0.983 95 D CA 1.550 55.686 54.000 0.227 0.000 0.878 95 D CB -0.540 40.325 40.800 0.109 0.000 0.920 95 D HN 0.200 nan 8.370 nan 0.000 0.479 96 A N 0.201 123.088 122.820 0.112 0.000 2.208 96 A HA 0.086 4.406 4.320 0.000 0.000 0.209 96 A C 1.401 179.137 177.584 0.254 0.000 1.161 96 A CA 0.293 52.395 52.037 0.107 0.000 0.782 96 A CB 0.185 18.997 19.000 -0.314 0.000 0.816 96 A HN 0.159 nan 8.150 nan 0.000 0.477 97 V N -2.385 117.679 119.914 0.250 0.000 2.727 97 V HA 0.489 4.609 4.120 0.000 0.000 0.336 97 V C -0.331 175.947 176.094 0.306 0.000 1.228 97 V CA -0.828 61.645 62.300 0.288 0.000 1.270 97 V CB -0.809 31.167 31.823 0.255 0.000 1.486 97 V HN 0.356 nan 8.190 nan 0.000 0.638 98 R N 0.494 121.191 120.500 0.328 0.000 2.803 98 R HA 0.718 5.059 4.340 0.000 0.000 0.276 98 R C -1.882 174.644 176.300 0.376 0.000 0.978 98 R CA -0.829 55.448 56.100 0.295 0.000 0.939 98 R CB 2.719 33.168 30.300 0.249 0.000 1.179 98 R HN 0.396 nan 8.270 nan 0.000 0.472 99 Y N 1.812 122.196 120.300 0.140 0.000 2.307 99 Y HA 0.152 4.702 4.550 0.000 0.000 0.323 99 Y C -0.664 175.275 175.900 0.065 0.000 1.100 99 Y CA -0.960 57.212 58.100 0.121 0.000 1.140 99 Y CB 1.000 39.534 38.460 0.123 0.000 1.159 99 Y HN 0.752 nan 8.280 nan 0.000 0.436 100 N N 4.053 122.604 118.700 -0.248 0.000 2.735 100 N HA -0.221 4.519 4.740 0.000 0.000 0.248 100 N C 1.026 176.485 175.510 -0.086 0.000 1.083 100 N CA 1.810 54.735 53.050 -0.208 0.000 0.703 100 N CB -1.111 37.233 38.487 -0.237 0.000 1.005 100 N HN 1.449 nan 8.380 nan 0.000 0.550 101 G N -1.487 107.283 108.800 -0.050 0.000 2.234 101 G HA2 -0.369 3.591 3.960 0.000 0.000 0.260 101 G HA3 -0.369 3.591 3.960 0.000 0.000 0.260 101 G C 0.115 175.020 174.900 0.008 0.000 0.987 101 G CA 0.917 45.999 45.100 -0.030 0.000 0.625 101 G HN 0.467 nan 8.290 nan 0.000 0.532 102 K N 0.728 121.155 120.400 0.043 0.000 2.258 102 K HA 0.635 4.956 4.320 0.000 0.000 0.284 102 K C 0.712 177.366 176.600 0.090 0.000 1.051 102 K CA -0.410 55.911 56.287 0.057 0.000 0.923 102 K CB 1.079 33.625 32.500 0.077 0.000 1.046 102 K HN 0.247 nan 8.250 nan 0.000 0.474 103 L N 5.267 126.516 121.223 0.044 0.000 2.410 103 L HA 0.116 4.457 4.340 0.000 0.000 0.273 103 L C 0.763 177.670 176.870 0.060 0.000 1.144 103 L CA -0.035 54.840 54.840 0.059 0.000 0.863 103 L CB 0.248 42.285 42.059 -0.038 0.000 1.140 103 L HN 0.722 nan 8.230 nan 0.000 0.463 104 I N 0.098 120.741 120.570 0.122 0.000 4.327 104 I HA 0.598 4.768 4.170 0.000 0.000 0.331 104 I C 0.366 176.565 176.117 0.137 0.000 1.348 104 I CA -0.043 61.328 61.300 0.117 0.000 1.152 104 I CB 0.513 38.606 38.000 0.154 0.000 1.151 104 I HN 0.420 nan 8.210 nan 0.000 0.410 105 A N -0.363 122.555 122.820 0.163 0.000 2.601 105 A HA 0.713 5.033 4.320 0.000 0.000 0.291 105 A C -2.007 175.649 177.584 0.121 0.000 1.075 105 A CA -0.476 51.678 52.037 0.195 0.000 0.671 105 A CB 0.406 19.699 19.000 0.489 0.000 1.277 105 A HN 0.088 nan 8.150 nan 0.000 0.417 106 Y N 0.917 121.335 120.300 0.197 0.000 2.350 106 Y HA 0.441 4.992 4.550 0.000 0.000 0.340 106 Y C -2.170 173.721 175.900 -0.016 0.000 1.006 106 Y CA -1.687 56.503 58.100 0.150 0.000 1.166 106 Y CB 0.952 39.495 38.460 0.138 0.000 1.168 106 Y HN 0.368 nan 8.280 nan 0.000 0.502 107 P HA 0.096 nan 4.420 nan 0.000 0.275 107 P C -0.074 177.190 177.300 -0.061 0.000 1.227 107 P CA 0.165 63.172 63.100 -0.155 0.000 0.781 107 P CB 1.136 32.582 31.700 -0.424 0.000 0.906 108 I N 0.821 121.388 120.570 -0.006 0.000 3.534 108 I HA 0.306 4.476 4.170 0.000 0.000 0.251 108 I C 0.958 177.099 176.117 0.041 0.000 1.136 108 I CA 0.366 61.708 61.300 0.070 0.000 1.475 108 I CB -1.184 36.935 38.000 0.198 0.000 1.526 108 I HN 0.240 nan 8.210 nan 0.000 0.454 109 A N 1.088 123.924 122.820 0.027 0.000 2.386 109 A HA 0.775 5.096 4.320 0.000 0.000 0.308 109 A C -0.951 176.627 177.584 -0.011 0.000 1.128 109 A CA -0.375 51.677 52.037 0.024 0.000 0.789 109 A CB 2.073 21.095 19.000 0.036 0.000 1.325 109 A HN -0.055 nan 8.150 nan 0.000 0.437 110 V N 0.802 120.721 119.914 0.009 0.000 2.709 110 V HA 0.583 4.703 4.120 0.000 0.000 0.308 110 V C -0.429 175.689 176.094 0.039 0.000 1.062 110 V CA -0.452 61.863 62.300 0.025 0.000 0.901 110 V CB 1.679 33.540 31.823 0.064 0.000 1.003 110 V HN 1.014 nan 8.190 nan 0.000 0.425 111 E N 2.942 123.180 120.200 0.063 0.000 2.293 111 E HA 0.860 5.211 4.350 0.000 0.000 0.270 111 E C -1.069 175.608 176.600 0.128 0.000 0.879 111 E CA -0.561 55.886 56.400 0.078 0.000 0.756 111 E CB 2.322 32.092 29.700 0.115 0.000 1.208 111 E HN 1.022 nan 8.360 nan 0.000 0.428 112 A N 3.755 126.632 122.820 0.096 0.000 2.594 112 A HA 0.374 4.694 4.320 0.000 0.000 0.296 112 A C -1.431 176.171 177.584 0.031 0.000 1.056 112 A CA -0.767 51.328 52.037 0.097 0.000 0.693 112 A CB 0.686 19.711 19.000 0.042 0.000 1.278 112 A HN 0.611 nan 8.150 nan 0.000 0.408 113 L N 1.407 122.649 121.223 0.033 0.000 2.467 113 L HA 0.489 4.829 4.340 0.000 0.000 0.270 113 L C 0.483 177.345 176.870 -0.014 0.000 1.205 113 L CA 0.106 54.942 54.840 -0.007 0.000 0.828 113 L CB 1.092 43.149 42.059 -0.003 0.000 1.101 113 L HN 0.799 nan 8.230 nan 0.000 0.479 114 S N 1.377 117.073 115.700 -0.007 0.000 2.618 114 S HA 0.501 4.972 4.470 0.000 0.000 0.277 114 S C -1.036 173.560 174.600 -0.006 0.000 1.138 114 S CA -0.740 57.468 58.200 0.013 0.000 0.844 114 S CB 1.995 65.242 63.200 0.079 0.000 1.127 114 S HN 0.362 nan 8.310 nan 0.000 0.474 115 L N 2.237 123.449 121.223 -0.018 0.000 2.367 115 L HA 0.557 4.897 4.340 0.000 0.000 0.275 115 L C -1.154 175.737 176.870 0.035 0.000 1.129 115 L CA 0.208 55.023 54.840 -0.042 0.000 0.839 115 L CB -0.254 41.754 42.059 -0.086 0.000 1.133 115 L HN 0.584 nan 8.230 nan 0.000 0.453 116 I N 6.291 126.839 120.570 -0.037 0.000 2.509 116 I HA 0.417 4.587 4.170 0.000 0.000 0.293 116 I C -1.178 174.918 176.117 -0.035 0.000 1.020 116 I CA -0.850 60.396 61.300 -0.089 0.000 1.088 116 I CB 1.551 39.323 38.000 -0.379 0.000 1.267 116 I HN 0.672 nan 8.210 nan 0.000 0.430 117 Y N 3.549 123.895 120.300 0.075 0.000 2.571 117 Y HA 0.491 5.041 4.550 0.000 0.000 0.341 117 Y C -0.983 175.166 175.900 0.415 0.000 1.076 117 Y CA -1.437 56.816 58.100 0.255 0.000 1.029 117 Y CB 0.940 39.458 38.460 0.097 0.000 1.308 117 Y HN 0.461 nan 8.280 nan 0.000 0.461 118 N N 3.100 122.040 118.700 0.400 0.000 2.402 118 N HA 0.141 4.881 4.740 0.000 0.000 0.252 118 N C 0.322 175.908 175.510 0.127 0.000 1.118 118 N CA 0.045 53.165 53.050 0.117 0.000 0.945 118 N CB 0.997 39.467 38.487 -0.028 0.000 1.147 118 N HN 0.914 nan 8.380 nan 0.000 0.495 119 K N 2.008 122.406 120.400 -0.003 0.000 2.063 119 K HA -0.152 4.168 4.320 0.000 0.000 0.208 119 K C 0.585 177.224 176.600 0.064 0.000 1.048 119 K CA 1.447 57.770 56.287 0.061 0.000 0.928 119 K CB 0.233 32.705 32.500 -0.047 0.000 0.713 119 K HN 0.560 nan 8.250 nan 0.000 0.442 120 D N 0.952 121.360 120.400 0.013 0.000 2.097 120 D HA -0.131 4.509 4.640 0.000 0.000 0.197 120 D C 2.041 178.351 176.300 0.018 0.000 0.984 120 D CA 1.053 55.055 54.000 0.003 0.000 0.826 120 D CB -0.223 40.563 40.800 -0.024 0.000 0.973 120 D HN 0.149 nan 8.370 nan 0.000 0.460 121 L N -0.489 120.748 121.223 0.024 0.000 2.109 121 L HA -0.017 4.323 4.340 0.000 0.000 0.207 121 L C 0.766 177.671 176.870 0.057 0.000 1.086 121 L CA 0.474 55.333 54.840 0.032 0.000 0.760 121 L CB 0.110 42.187 42.059 0.029 0.000 0.910 121 L HN 0.012 nan 8.230 nan 0.000 0.437 122 L N 0.177 121.462 121.223 0.104 0.000 2.534 122 L HA 0.343 4.683 4.340 0.000 0.000 0.259 122 L C -2.171 174.792 176.870 0.155 0.000 1.108 122 L CA -1.187 53.716 54.840 0.106 0.000 0.905 122 L CB 1.202 43.328 42.059 0.113 0.000 1.138 122 L HN -0.281 nan 8.230 nan 0.000 0.475 123 P HA 0.028 nan 4.420 nan 0.000 0.225 123 P C -0.404 176.926 177.300 0.050 0.000 1.156 123 P CA 0.794 63.962 63.100 0.114 0.000 0.787 123 P CB 0.249 31.981 31.700 0.053 0.000 0.802 124 N N 0.974 119.646 118.700 -0.046 0.000 2.904 124 N HA 0.217 4.957 4.740 0.000 0.000 0.257 124 N C -2.517 172.854 175.510 -0.232 0.000 1.363 124 N CA -1.268 51.703 53.050 -0.132 0.000 0.856 124 N CB 0.762 39.201 38.487 -0.081 0.000 1.166 124 N HN 0.207 nan 8.380 nan 0.000 0.499 125 P HA 0.117 nan 4.420 nan 0.000 0.267 125 P C -2.431 174.677 177.300 -0.320 0.000 1.200 125 P CA -0.553 62.247 63.100 -0.499 0.000 0.772 125 P CB 0.055 31.155 31.700 -1.000 0.000 0.855 126 P HA 0.205 nan 4.420 nan 0.000 0.276 126 P C 0.267 177.441 177.300 -0.210 0.000 1.244 126 P CA -0.271 62.716 63.100 -0.188 0.000 0.801 126 P CB 1.081 32.685 31.700 -0.160 0.000 1.006 127 K N -0.337 119.967 120.400 -0.159 0.000 2.367 127 K HA 0.130 4.450 4.320 0.000 0.000 0.194 127 K C 0.684 177.202 176.600 -0.136 0.000 1.027 127 K CA 0.652 56.852 56.287 -0.146 0.000 1.075 127 K CB 0.055 32.494 32.500 -0.102 0.000 0.845 127 K HN 0.650 nan 8.250 nan 0.000 0.529 128 T N -3.888 110.590 114.554 -0.128 0.000 2.921 128 T HA 0.270 4.620 4.350 0.000 0.000 0.297 128 T C 0.392 175.067 174.700 -0.041 0.000 1.013 128 T CA -0.880 61.186 62.100 -0.057 0.000 0.990 128 T CB 0.883 69.746 68.868 -0.009 0.000 1.023 128 T HN 0.093 nan 8.240 nan 0.000 0.447 129 W N 1.457 122.734 121.300 -0.038 0.000 2.321 129 W HA -0.056 4.604 4.660 0.000 0.000 0.306 129 W C 2.107 178.678 176.519 0.086 0.000 1.217 129 W CA 1.540 58.865 57.345 -0.033 0.000 1.257 129 W CB -0.260 29.035 29.460 -0.274 0.000 1.145 129 W HN 0.812 nan 8.180 nan 0.000 0.509 130 E N -0.002 120.341 120.200 0.238 0.000 2.171 130 E HA -0.255 4.095 4.350 0.000 0.000 0.197 130 E C 1.784 178.541 176.600 0.262 0.000 0.997 130 E CA 1.979 58.554 56.400 0.292 0.000 0.810 130 E CB -0.479 29.303 29.700 0.136 0.000 0.738 130 E HN 0.547 nan 8.360 nan 0.000 0.467 131 E N -0.097 120.189 120.200 0.144 0.000 2.489 131 E HA -0.003 4.347 4.350 0.000 0.000 0.193 131 E C 1.680 178.314 176.600 0.058 0.000 1.057 131 E CA 0.138 56.583 56.400 0.076 0.000 0.866 131 E CB -0.080 29.630 29.700 0.016 0.000 0.916 131 E HN 0.247 nan 8.360 nan 0.000 0.500 132 I N 1.827 122.463 120.570 0.110 0.000 2.252 132 I HA -0.149 4.021 4.170 0.000 0.000 0.245 132 I C -0.669 175.407 176.117 -0.069 0.000 1.102 132 I CA 0.750 62.080 61.300 0.050 0.000 1.385 132 I CB -0.821 37.263 38.000 0.139 0.000 1.064 132 I HN 0.091 nan 8.210 nan 0.000 0.414 133 P HA -0.284 nan 4.420 nan 0.000 0.211 133 P C 1.550 178.664 177.300 -0.309 0.000 1.181 133 P CA 2.302 65.106 63.100 -0.493 0.000 0.929 133 P CB -0.152 31.441 31.700 -0.178 0.000 0.789 134 A N -0.844 121.921 122.820 -0.091 0.000 1.927 134 A HA -0.234 4.086 4.320 0.000 0.000 0.220 134 A C 2.209 179.772 177.584 -0.035 0.000 1.185 134 A CA 1.999 54.018 52.037 -0.030 0.000 0.639 134 A CB -1.795 17.207 19.000 0.004 0.000 0.820 134 A HN 0.190 nan 8.150 nan 0.000 0.451 135 L N 0.101 121.298 121.223 -0.044 0.000 2.079 135 L HA -0.165 4.175 4.340 0.000 0.000 0.210 135 L C 1.854 178.710 176.870 -0.022 0.000 1.081 135 L CA 2.738 57.561 54.840 -0.029 0.000 0.752 135 L CB -0.772 41.269 42.059 -0.030 0.000 0.896 135 L HN 0.523 nan 8.230 nan 0.000 0.433 136 D N -0.988 119.375 120.400 -0.061 0.000 2.123 136 D HA -0.174 4.466 4.640 0.000 0.000 0.200 136 D C 2.097 178.428 176.300 0.052 0.000 0.976 136 D CA 1.137 55.133 54.000 -0.005 0.000 0.831 136 D CB 0.072 40.850 40.800 -0.036 0.000 0.974 136 D HN 0.286 nan 8.370 nan 0.000 0.469 137 K N 0.194 120.623 120.400 0.050 0.000 2.160 137 K HA -0.170 4.150 4.320 0.000 0.000 0.206 137 K C 2.083 178.714 176.600 0.052 0.000 1.047 137 K CA 1.068 57.407 56.287 0.088 0.000 0.930 137 K CB -0.030 32.525 32.500 0.090 0.000 0.720 137 K HN 0.317 nan 8.250 nan 0.000 0.450 138 E N 0.660 120.879 120.200 0.031 0.000 2.028 138 E HA -0.107 4.244 4.350 0.000 0.000 0.190 138 E C 1.998 178.614 176.600 0.026 0.000 0.984 138 E CA 0.839 57.253 56.400 0.023 0.000 0.800 138 E CB 0.034 29.742 29.700 0.013 0.000 0.758 138 E HN 0.188 nan 8.360 nan 0.000 0.448 139 L N 0.944 122.184 121.223 0.029 0.000 2.217 139 L HA -0.136 4.204 4.340 0.000 0.000 0.211 139 L C 2.368 179.260 176.870 0.037 0.000 1.107 139 L CA 0.710 55.569 54.840 0.032 0.000 0.783 139 L CB -0.165 41.916 42.059 0.037 0.000 0.919 139 L HN -0.032 nan 8.230 nan 0.000 0.442 140 K N 0.300 120.729 120.400 0.048 0.000 2.147 140 K HA -0.087 4.233 4.320 0.000 0.000 0.205 140 K C 2.081 178.701 176.600 0.034 0.000 1.049 140 K CA 1.365 57.681 56.287 0.048 0.000 0.936 140 K CB -0.286 32.254 32.500 0.066 0.000 0.722 140 K HN 0.288 nan 8.250 nan 0.000 0.446 141 A N 1.911 124.749 122.820 0.031 0.000 2.172 141 A HA -0.144 4.177 4.320 0.000 0.000 0.216 141 A C 1.163 178.757 177.584 0.017 0.000 1.154 141 A CA 1.131 53.181 52.037 0.022 0.000 0.701 141 A CB -0.247 18.766 19.000 0.021 0.000 0.789 141 A HN 0.407 nan 8.150 nan 0.000 0.465 142 K N -2.057 118.354 120.400 0.018 0.000 2.896 142 K HA 0.465 4.786 4.320 0.000 0.000 0.210 142 K C 0.585 177.193 176.600 0.013 0.000 1.116 142 K CA 0.026 56.321 56.287 0.013 0.000 1.050 142 K CB -0.248 32.258 32.500 0.010 0.000 0.812 142 K HN 0.563 nan 8.250 nan 0.000 0.462 143 G N 1.582 110.392 108.800 0.017 0.000 2.198 143 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 143 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 143 G C -0.405 174.506 174.900 0.018 0.000 1.025 143 G CA 0.285 45.395 45.100 0.016 0.000 0.769 143 G HN 0.303 nan 8.290 nan 0.000 0.507 144 K N -0.279 120.137 120.400 0.026 0.000 2.395 144 K HA 0.773 5.093 4.320 0.000 0.000 0.245 144 K C 0.154 176.784 176.600 0.049 0.000 1.017 144 K CA -0.123 56.183 56.287 0.032 0.000 0.852 144 K CB 1.895 34.412 32.500 0.028 0.000 1.311 144 K HN 0.559 nan 8.250 nan 0.000 0.452 145 S N -1.153 114.585 115.700 0.063 0.000 2.568 145 S HA 0.596 5.066 4.470 0.000 0.000 0.302 145 S C 0.781 175.437 174.600 0.093 0.000 1.082 145 S CA -0.416 57.833 58.200 0.083 0.000 1.009 145 S CB 1.872 65.127 63.200 0.091 0.000 1.069 145 S HN 0.594 nan 8.310 nan 0.000 0.500 146 A N 1.158 124.032 122.820 0.091 0.000 1.855 146 A HA 0.345 4.665 4.320 0.000 0.000 0.215 146 A C 0.573 178.229 177.584 0.119 0.000 1.191 146 A CA 1.092 53.178 52.037 0.082 0.000 0.613 146 A CB -0.608 18.417 19.000 0.043 0.000 0.829 146 A HN 0.928 nan 8.150 nan 0.000 0.442 147 L N -1.512 119.801 121.223 0.150 0.000 2.455 147 L HA 0.737 5.077 4.340 0.000 0.000 0.264 147 L C -1.163 175.849 176.870 0.237 0.000 0.968 147 L CA -0.165 54.800 54.840 0.208 0.000 0.827 147 L CB 1.889 44.095 42.059 0.245 0.000 1.317 147 L HN 0.341 nan 8.230 nan 0.000 0.407 148 M N 6.145 125.902 119.600 0.261 0.000 2.206 148 M HA 0.514 4.994 4.480 0.000 0.000 0.272 148 M C -1.603 174.863 176.300 0.277 0.000 1.012 148 M CA -0.334 55.085 55.300 0.198 0.000 0.986 148 M CB 1.738 34.411 32.600 0.122 0.000 1.740 148 M HN 0.586 nan 8.290 nan 0.000 0.472 149 F N 0.545 120.542 119.950 0.078 0.000 2.664 149 F HA 0.643 5.170 4.527 0.000 0.000 0.317 149 F C -0.604 175.204 175.800 0.014 0.000 1.108 149 F CA -1.326 56.708 58.000 0.056 0.000 0.957 149 F CB 0.877 39.971 39.000 0.157 0.000 1.365 149 F HN 0.417 nan 8.300 nan 0.000 0.475 150 N N 1.726 120.432 118.700 0.010 0.000 2.416 150 N HA 0.161 4.902 4.740 0.000 0.000 0.271 150 N C 0.116 175.549 175.510 -0.129 0.000 1.245 150 N CA 0.080 53.005 53.050 -0.208 0.000 0.940 150 N CB 0.295 38.414 38.487 -0.612 0.000 1.175 150 N HN 0.798 nan 8.380 nan 0.000 0.483 151 L N 1.922 123.030 121.223 -0.192 0.000 2.529 151 L HA 0.070 4.410 4.340 0.000 0.000 0.223 151 L C 1.681 178.549 176.870 -0.003 0.000 1.113 151 L CA 0.072 54.837 54.840 -0.126 0.000 0.861 151 L CB -0.070 41.860 42.059 -0.215 0.000 1.012 151 L HN 0.427 nan 8.230 nan 0.000 0.461 152 Q N 0.451 120.243 119.800 -0.014 0.000 2.224 152 Q HA -0.070 4.270 4.340 0.000 0.000 0.203 152 Q C 0.590 176.628 176.000 0.063 0.000 0.970 152 Q CA 0.993 56.801 55.803 0.009 0.000 0.865 152 Q CB -0.103 28.626 28.738 -0.014 0.000 0.922 152 Q HN 0.360 nan 8.270 nan 0.000 0.445 153 E N -0.436 119.846 120.200 0.137 0.000 2.207 153 E HA 0.196 4.547 4.350 0.000 0.000 0.270 153 E C -2.029 174.794 176.600 0.371 0.000 0.927 153 E CA -2.352 54.185 56.400 0.228 0.000 0.799 153 E CB 1.843 31.714 29.700 0.285 0.000 1.172 153 E HN -0.208 nan 8.360 nan 0.000 0.404 154 P HA -0.053 nan 4.420 nan 0.000 0.221 154 P C 0.818 178.483 177.300 0.607 0.000 1.155 154 P CA 0.563 63.946 63.100 0.472 0.000 0.812 154 P CB -0.051 31.939 31.700 0.483 0.000 0.801 155 Y N -0.201 120.279 120.300 0.301 0.000 2.219 155 Y HA -0.256 4.294 4.550 0.000 0.000 0.283 155 Y C 1.592 177.637 175.900 0.241 0.000 1.191 155 Y CA 1.760 59.974 58.100 0.191 0.000 1.199 155 Y CB -0.779 37.515 38.460 -0.277 0.000 0.972 155 Y HN -0.157 nan 8.280 nan 0.000 0.527 156 F N -1.612 118.628 119.950 0.482 0.000 2.530 156 F HA 0.004 4.531 4.527 0.000 0.000 0.292 156 F C 2.410 178.495 175.800 0.476 0.000 1.109 156 F CA 1.152 59.431 58.000 0.466 0.000 1.450 156 F CB -0.545 38.800 39.000 0.574 0.000 1.114 156 F HN 0.018 nan 8.300 nan 0.000 0.560 157 T N -3.332 111.614 114.554 0.652 0.000 3.057 157 T HA -0.132 4.218 4.350 0.000 0.000 0.254 157 T C 1.868 176.784 174.700 0.359 0.000 1.094 157 T CA -0.021 62.383 62.100 0.506 0.000 1.088 157 T CB -0.665 68.430 68.868 0.378 0.000 0.934 157 T HN 0.475 nan 8.240 nan 0.000 0.497 158 W N 2.850 124.285 121.300 0.224 0.000 2.333 158 W HA -0.096 4.564 4.660 0.000 0.000 0.316 158 W C -1.588 174.909 176.519 -0.037 0.000 1.215 158 W CA 1.275 58.699 57.345 0.132 0.000 1.278 158 W CB -1.180 28.447 29.460 0.279 0.000 1.154 158 W HN 0.249 nan 8.180 nan 0.000 0.486 159 P HA -0.275 nan 4.420 nan 0.000 0.219 159 P C 1.740 178.883 177.300 -0.261 0.000 1.158 159 P CA 2.331 65.357 63.100 -0.123 0.000 0.895 159 P CB -0.588 31.112 31.700 -0.001 0.000 0.792 160 L N -1.620 119.409 121.223 -0.324 0.000 2.095 160 L HA -0.002 4.338 4.340 0.000 0.000 0.204 160 L C 2.252 178.724 176.870 -0.663 0.000 1.080 160 L CA 1.498 55.945 54.840 -0.656 0.000 0.759 160 L CB -1.183 40.259 42.059 -1.029 0.000 0.914 160 L HN -0.149 nan 8.230 nan 0.000 0.439 161 I N 0.284 120.530 120.570 -0.539 0.000 2.179 161 I HA -0.269 3.901 4.170 0.000 0.000 0.242 161 I C 2.537 178.239 176.117 -0.691 0.000 1.088 161 I CA 1.371 62.344 61.300 -0.544 0.000 1.357 161 I CB -0.576 37.173 38.000 -0.418 0.000 1.051 161 I HN 0.372 nan 8.210 nan 0.000 0.409 162 A N 0.496 122.682 122.820 -1.057 0.000 2.121 162 A HA -0.042 4.278 4.320 0.000 0.000 0.218 162 A C 2.488 179.813 177.584 -0.430 0.000 1.154 162 A CA 1.321 52.790 52.037 -0.948 0.000 0.679 162 A CB -0.667 17.549 19.000 -1.306 0.000 0.795 162 A HN 0.435 nan 8.150 nan 0.000 0.458 163 A N 0.374 122.982 122.820 -0.353 0.000 1.884 163 A HA -0.299 4.021 4.320 0.000 0.000 0.219 163 A C 1.893 179.453 177.584 -0.039 0.000 1.197 163 A CA 2.383 54.332 52.037 -0.147 0.000 0.637 163 A CB -0.635 18.316 19.000 -0.082 0.000 0.827 163 A HN 0.485 nan 8.150 nan 0.000 0.450 164 D N -2.999 117.413 120.400 0.020 0.000 2.333 164 D HA 0.250 4.890 4.640 0.000 0.000 0.208 164 D C 1.166 177.468 176.300 0.004 0.000 0.984 164 D CA 1.402 55.429 54.000 0.046 0.000 0.873 164 D CB 0.241 41.117 40.800 0.126 0.000 0.935 164 D HN 0.436 nan 8.370 nan 0.000 0.521 165 G N -1.327 107.456 108.800 -0.027 0.000 4.554 165 G HA2 0.140 4.100 3.960 0.000 0.000 0.210 165 G HA3 0.140 4.100 3.960 0.000 0.000 0.210 165 G C 0.718 175.646 174.900 0.046 0.000 0.674 165 G CA 0.025 45.138 45.100 0.020 0.000 0.801 165 G HN 0.392 nan 8.290 nan 0.000 0.555 166 G N 0.280 109.026 108.800 -0.089 0.000 2.594 166 G HA2 0.558 4.518 3.960 0.000 0.000 0.243 166 G HA3 0.558 4.518 3.960 0.000 0.000 0.243 166 G C -0.352 174.643 174.900 0.157 0.000 1.229 166 G CA 0.370 45.407 45.100 -0.104 0.000 0.843 166 G HN 1.106 nan 8.290 nan 0.000 0.578 167 Y N -2.466 117.984 120.300 0.251 0.000 2.609 167 Y HA 0.697 5.248 4.550 0.000 0.000 0.336 167 Y C 0.663 176.765 175.900 0.337 0.000 1.129 167 Y CA -0.778 57.526 58.100 0.340 0.000 1.040 167 Y CB 0.801 39.374 38.460 0.188 0.000 1.310 167 Y HN 0.692 nan 8.280 nan 0.000 0.460 168 A N 1.543 124.465 122.820 0.170 0.000 1.824 168 A HA 0.271 4.591 4.320 0.000 0.000 0.215 168 A C -0.341 176.957 177.584 -0.476 0.000 1.244 168 A CA 1.247 52.864 52.037 -0.700 0.000 0.604 168 A CB -0.489 17.630 19.000 -1.469 0.000 0.900 168 A HN 0.553 nan 8.150 nan 0.000 0.455 169 F N -1.027 119.009 119.950 0.143 0.000 2.529 169 F HA 0.554 5.081 4.527 0.000 0.000 0.320 169 F C 0.065 176.163 175.800 0.498 0.000 1.118 169 F CA -1.300 56.889 58.000 0.314 0.000 0.915 169 F CB 1.574 40.645 39.000 0.118 0.000 1.161 169 F HN 0.013 nan 8.300 nan 0.000 0.445 170 K N 1.953 122.701 120.400 0.581 0.000 2.489 170 K HA 0.039 4.360 4.320 0.000 0.000 0.278 170 K C -1.583 175.174 176.600 0.262 0.000 1.000 170 K CA 0.440 56.822 56.287 0.158 0.000 1.012 170 K CB 0.040 32.559 32.500 0.031 0.000 0.903 170 K HN 0.600 nan 8.250 nan 0.000 0.485 171 Y N 3.119 123.389 120.300 -0.049 0.000 2.361 171 Y HA 0.240 4.790 4.550 0.000 0.000 0.337 171 Y C -0.150 175.648 175.900 -0.170 0.000 0.965 171 Y CA -0.359 57.598 58.100 -0.238 0.000 1.091 171 Y CB 1.367 39.615 38.460 -0.354 0.000 1.182 171 Y HN 0.835 nan 8.280 nan 0.000 0.450 172 E N 1.980 121.937 120.200 -0.404 0.000 2.756 172 E HA 0.184 4.535 4.350 0.000 0.000 0.192 172 E C -0.166 176.235 176.600 -0.332 0.000 1.022 172 E CA 0.259 56.508 56.400 -0.252 0.000 1.224 172 E CB 0.222 29.827 29.700 -0.157 0.000 1.252 172 E HN 0.372 nan 8.360 nan 0.000 0.494 173 N N -0.035 118.408 118.700 -0.429 0.000 2.598 173 N HA 0.316 5.056 4.740 0.000 0.000 0.309 173 N C -0.162 175.133 175.510 -0.360 0.000 1.645 173 N CA 0.421 53.290 53.050 -0.302 0.000 0.936 173 N CB 0.963 39.338 38.487 -0.187 0.000 1.323 173 N HN 0.423 nan 8.380 nan 0.000 0.497 174 G N 0.836 109.269 108.800 -0.613 0.000 2.176 174 G HA2 -0.278 3.683 3.960 0.000 0.000 0.252 174 G HA3 -0.278 3.683 3.960 0.000 0.000 0.252 174 G C -0.014 174.600 174.900 -0.478 0.000 1.024 174 G CA 0.463 45.299 45.100 -0.440 0.000 0.755 174 G HN 0.502 nan 8.290 nan 0.000 0.507 175 K N -0.826 119.100 120.400 -0.789 0.000 2.525 175 K HA 0.598 4.918 4.320 0.000 0.000 0.254 175 K C -1.292 175.011 176.600 -0.495 0.000 0.934 175 K CA -0.968 55.040 56.287 -0.465 0.000 0.802 175 K CB 1.278 33.596 32.500 -0.303 0.000 1.295 175 K HN 0.025 nan 8.250 nan 0.000 0.433 176 Y N 1.695 121.932 120.300 -0.105 0.000 2.335 176 Y HA 0.144 4.694 4.550 0.000 0.000 0.339 176 Y C -0.075 175.785 175.900 -0.067 0.000 0.987 176 Y CA -0.556 57.538 58.100 -0.009 0.000 1.140 176 Y CB 1.349 39.831 38.460 0.037 0.000 1.173 176 Y HN 0.537 nan 8.280 nan 0.000 0.486 177 D N 4.938 125.421 120.400 0.138 0.000 2.416 177 D HA 0.017 4.658 4.640 0.000 0.000 0.240 177 D C 1.121 177.475 176.300 0.091 0.000 1.250 177 D CA -0.084 53.966 54.000 0.083 0.000 0.967 177 D CB 0.199 41.052 40.800 0.089 0.000 1.059 177 D HN 0.667 nan 8.370 nan 0.000 0.512 178 I N 0.140 120.675 120.570 -0.060 0.000 3.164 178 I HA -0.068 4.103 4.170 0.000 0.000 0.278 178 I C 1.204 177.325 176.117 0.007 0.000 1.320 178 I CA 0.654 61.811 61.300 -0.238 0.000 1.422 178 I CB 0.020 37.821 38.000 -0.332 0.000 1.066 178 I HN 0.063 nan 8.210 nan 0.000 0.503 179 K N 0.450 120.906 120.400 0.092 0.000 2.353 179 K HA 0.101 4.421 4.320 0.000 0.000 0.195 179 K C -0.048 176.671 176.600 0.198 0.000 1.031 179 K CA -0.065 56.302 56.287 0.132 0.000 1.079 179 K CB 0.315 32.865 32.500 0.084 0.000 0.857 179 K HN 0.252 nan 8.250 nan 0.000 0.535 180 D N 1.223 121.783 120.400 0.267 0.000 2.359 180 D HA 0.158 4.798 4.640 0.000 0.000 0.230 180 D C -1.357 175.220 176.300 0.461 0.000 1.118 180 D CA -0.268 53.933 54.000 0.335 0.000 0.844 180 D CB 1.156 42.156 40.800 0.332 0.000 1.059 180 D HN -0.278 nan 8.370 nan 0.000 0.493 181 V N 3.233 123.320 119.914 0.288 0.000 2.443 181 V HA 0.530 4.650 4.120 0.000 0.000 0.293 181 V C 0.880 176.849 176.094 -0.208 0.000 1.021 181 V CA -0.876 61.489 62.300 0.109 0.000 0.848 181 V CB 1.991 33.890 31.823 0.127 0.000 0.998 181 V HN 0.646 nan 8.190 nan 0.000 0.424 182 G N 3.121 111.401 108.800 -0.866 0.000 4.198 182 G HA2 0.385 4.345 3.960 0.000 0.000 0.282 182 G HA3 0.385 4.345 3.960 0.000 0.000 0.282 182 G C 0.408 175.047 174.900 -0.435 0.000 1.262 182 G CA 0.020 44.390 45.100 -1.215 0.000 1.473 182 G HN 0.555 nan 8.290 nan 0.000 0.624 183 V N 0.292 120.126 119.914 -0.133 0.000 3.621 183 V HA 0.070 4.190 4.120 0.000 0.000 0.263 183 V C 1.117 177.214 176.094 0.005 0.000 1.272 183 V CA 1.024 63.358 62.300 0.056 0.000 1.080 183 V CB 0.651 32.539 31.823 0.110 0.000 0.816 183 V HN 0.627 nan 8.190 nan 0.000 0.451 184 D N 0.164 120.549 120.400 -0.026 0.000 2.696 184 D HA 0.083 4.723 4.640 0.000 0.000 0.269 184 D C 0.174 176.467 176.300 -0.012 0.000 1.319 184 D CA -0.396 53.597 54.000 -0.011 0.000 0.826 184 D CB -0.701 40.100 40.800 0.002 0.000 1.086 184 D HN 0.563 nan 8.370 nan 0.000 0.481 185 N N -0.692 117.991 118.700 -0.030 0.000 2.513 185 N HA 0.346 5.086 4.740 0.000 0.000 0.274 185 N C 1.374 176.886 175.510 0.003 0.000 1.189 185 N CA -0.164 52.885 53.050 -0.002 0.000 0.975 185 N CB 1.486 39.982 38.487 0.015 0.000 1.157 185 N HN -0.092 nan 8.380 nan 0.000 0.465 186 A N 1.856 124.687 122.820 0.019 0.000 1.997 186 A HA -0.152 4.169 4.320 0.000 0.000 0.221 186 A C 2.011 179.608 177.584 0.021 0.000 1.172 186 A CA 2.072 54.121 52.037 0.020 0.000 0.645 186 A CB -1.743 17.271 19.000 0.024 0.000 0.813 186 A HN 0.877 nan 8.150 nan 0.000 0.454 187 G N -0.696 108.114 108.800 0.016 0.000 2.453 187 G HA2 -0.006 3.954 3.960 0.000 0.000 0.215 187 G HA3 -0.006 3.954 3.960 0.000 0.000 0.215 187 G C 1.803 176.691 174.900 -0.020 0.000 1.201 187 G CA 1.512 46.620 45.100 0.014 0.000 0.784 187 G HN 0.890 nan 8.290 nan 0.000 0.545 188 A N 0.745 123.522 122.820 -0.072 0.000 1.940 188 A HA -0.047 4.274 4.320 0.000 0.000 0.219 188 A C 2.295 179.831 177.584 -0.080 0.000 1.176 188 A CA 2.076 54.032 52.037 -0.135 0.000 0.631 188 A CB -0.396 18.529 19.000 -0.125 0.000 0.814 188 A HN 0.400 nan 8.150 nan 0.000 0.446 189 K N -0.410 119.974 120.400 -0.027 0.000 2.103 189 K HA -0.116 4.204 4.320 0.000 0.000 0.207 189 K C 2.278 178.894 176.600 0.025 0.000 1.048 189 K CA 1.189 57.476 56.287 -0.000 0.000 0.930 189 K CB -0.304 32.205 32.500 0.015 0.000 0.716 189 K HN 0.481 nan 8.250 nan 0.000 0.444 190 A N 1.078 123.936 122.820 0.063 0.000 1.872 190 A HA -0.035 4.285 4.320 0.000 0.000 0.214 190 A C 2.424 180.085 177.584 0.130 0.000 1.187 190 A CA 1.689 53.834 52.037 0.179 0.000 0.614 190 A CB -1.212 17.945 19.000 0.261 0.000 0.826 190 A HN 0.399 nan 8.150 nan 0.000 0.442 191 G N 0.094 108.845 108.800 -0.081 0.000 2.553 191 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 191 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 191 G C 1.513 176.218 174.900 -0.324 0.000 1.195 191 G CA 1.480 46.275 45.100 -0.508 0.000 0.779 191 G HN 0.481 nan 8.290 nan 0.000 0.577 192 L N 0.801 121.929 121.223 -0.160 0.000 2.056 192 L HA 0.044 4.384 4.340 0.000 0.000 0.207 192 L C 3.027 179.880 176.870 -0.029 0.000 1.078 192 L CA 2.511 57.300 54.840 -0.085 0.000 0.749 192 L CB -0.992 41.039 42.059 -0.045 0.000 0.901 192 L HN 0.237 nan 8.230 nan 0.000 0.433 193 T N -0.436 114.125 114.554 0.011 0.000 2.635 193 T HA -0.284 4.066 4.350 0.000 0.000 0.267 193 T C 1.675 176.414 174.700 0.064 0.000 1.040 193 T CA 2.149 64.276 62.100 0.045 0.000 1.156 193 T CB -0.711 68.209 68.868 0.086 0.000 0.863 193 T HN 0.364 nan 8.240 nan 0.000 0.430 194 F N 1.575 121.492 119.950 -0.056 0.000 2.091 194 F HA -0.138 4.389 4.527 0.000 0.000 0.299 194 F C 2.078 177.832 175.800 -0.078 0.000 1.103 194 F CA 1.104 59.077 58.000 -0.046 0.000 1.228 194 F CB -0.495 38.420 39.000 -0.141 0.000 0.984 194 F HN 0.049 nan 8.300 nan 0.000 0.477 195 L N 0.080 121.331 121.223 0.047 0.000 2.012 195 L HA -0.158 4.182 4.340 0.000 0.000 0.210 195 L C 2.243 179.090 176.870 -0.039 0.000 1.073 195 L CA 1.782 56.621 54.840 -0.003 0.000 0.748 195 L CB -1.311 40.725 42.059 -0.038 0.000 0.891 195 L HN 0.083 nan 8.230 nan 0.000 0.431 196 V N 0.258 120.149 119.914 -0.038 0.000 2.287 196 V HA -0.306 3.814 4.120 0.000 0.000 0.248 196 V C 2.402 178.456 176.094 -0.066 0.000 1.053 196 V CA 2.027 64.302 62.300 -0.042 0.000 1.027 196 V CB -0.864 30.943 31.823 -0.027 0.000 0.646 196 V HN 0.467 nan 8.190 nan 0.000 0.447 197 D N 0.008 120.351 120.400 -0.096 0.000 2.149 197 D HA -0.160 4.480 4.640 0.000 0.000 0.198 197 D C 2.168 178.384 176.300 -0.139 0.000 0.990 197 D CA 1.227 55.150 54.000 -0.128 0.000 0.839 197 D CB -0.224 40.474 40.800 -0.170 0.000 0.948 197 D HN 0.353 nan 8.370 nan 0.000 0.460 198 L N 0.449 121.569 121.223 -0.172 0.000 2.042 198 L HA -0.193 4.148 4.340 0.000 0.000 0.210 198 L C 2.505 179.366 176.870 -0.014 0.000 1.076 198 L CA 0.867 55.685 54.840 -0.036 0.000 0.749 198 L CB -0.370 41.708 42.059 0.031 0.000 0.893 198 L HN 0.056 nan 8.230 nan 0.000 0.432 199 I N -0.640 119.905 120.570 -0.042 0.000 2.252 199 I HA -0.255 3.915 4.170 0.000 0.000 0.245 199 I C 2.560 178.633 176.117 -0.074 0.000 1.102 199 I CA 1.150 62.420 61.300 -0.049 0.000 1.385 199 I CB -0.357 37.615 38.000 -0.047 0.000 1.064 199 I HN 0.156 nan 8.210 nan 0.000 0.414 200 K N 1.105 121.459 120.400 -0.076 0.000 2.032 200 K HA -0.177 4.143 4.320 0.000 0.000 0.209 200 K C 1.208 177.738 176.600 -0.118 0.000 1.048 200 K CA 1.873 58.112 56.287 -0.080 0.000 0.927 200 K CB -0.475 31.985 32.500 -0.066 0.000 0.712 200 K HN 0.399 nan 8.250 nan 0.000 0.441 201 N N 0.845 119.447 118.700 -0.164 0.000 2.362 201 N HA 0.022 4.762 4.740 0.000 0.000 0.204 201 N C -0.749 174.452 175.510 -0.515 0.000 1.166 201 N CA 0.017 52.891 53.050 -0.293 0.000 0.831 201 N CB 0.242 38.575 38.487 -0.257 0.000 1.008 201 N HN 0.045 nan 8.380 nan 0.000 0.472 202 K N -0.086 120.136 120.400 -0.297 0.000 3.071 202 K HA -0.238 4.082 4.320 0.000 0.000 0.265 202 K C -0.239 176.223 176.600 -0.230 0.000 1.060 202 K CA 0.326 56.483 56.287 -0.216 0.000 0.767 202 K CB -1.048 31.355 32.500 -0.162 0.000 1.241 202 K HN 0.510 nan 8.250 nan 0.000 0.486 203 H N -1.184 117.884 119.070 -0.002 0.000 2.582 203 H HA 0.222 4.778 4.556 0.000 0.000 0.269 203 H C 0.747 176.095 175.328 0.033 0.000 0.962 203 H CA 0.766 56.827 56.048 0.023 0.000 1.230 203 H CB 0.333 30.115 29.762 0.033 0.000 1.445 203 H HN 0.255 nan 8.280 nan 0.000 0.528 204 M N 0.249 119.911 119.600 0.104 0.000 2.593 204 M HA 0.266 4.746 4.480 0.000 0.000 0.290 204 M C -0.870 175.425 176.300 -0.008 0.000 1.244 204 M CA -0.833 54.495 55.300 0.047 0.000 0.857 204 M CB 2.349 34.966 32.600 0.029 0.000 1.738 204 M HN -0.205 nan 8.290 nan 0.000 0.461 205 N N 0.305 118.989 118.700 -0.026 0.000 2.426 205 N HA 0.478 5.218 4.740 0.000 0.000 0.275 205 N C 0.437 175.911 175.510 -0.059 0.000 1.019 205 N CA -0.020 53.007 53.050 -0.038 0.000 0.941 205 N CB 1.755 40.224 38.487 -0.030 0.000 1.123 205 N HN 0.791 nan 8.380 nan 0.000 0.486 206 A N 1.756 124.544 122.820 -0.053 0.000 2.070 206 A HA -0.165 4.155 4.320 0.000 0.000 0.220 206 A C 1.124 178.675 177.584 -0.055 0.000 1.159 206 A CA 1.486 53.488 52.037 -0.057 0.000 0.656 206 A CB -0.304 18.669 19.000 -0.044 0.000 0.800 206 A HN 0.792 nan 8.150 nan 0.000 0.453 207 D N -1.082 119.290 120.400 -0.046 0.000 2.336 207 D HA 0.046 4.686 4.640 0.000 0.000 0.228 207 D C -0.200 176.072 176.300 -0.046 0.000 1.120 207 D CA 0.153 54.129 54.000 -0.040 0.000 0.839 207 D CB -0.915 39.867 40.800 -0.029 0.000 0.932 207 D HN 0.073 nan 8.370 nan 0.000 0.509 208 T N 2.238 116.753 114.554 -0.065 0.000 2.737 208 T HA 0.245 4.595 4.350 0.000 0.000 0.296 208 T C -0.030 174.621 174.700 -0.082 0.000 0.922 208 T CA -0.453 61.604 62.100 -0.072 0.000 1.079 208 T CB 1.037 69.847 68.868 -0.096 0.000 0.892 208 T HN 0.343 nan 8.240 nan 0.000 0.514 209 D N 1.951 122.320 120.400 -0.052 0.000 2.627 209 D HA 0.125 4.765 4.640 0.000 0.000 0.259 209 D C 1.081 177.372 176.300 -0.014 0.000 1.164 209 D CA -0.824 53.154 54.000 -0.037 0.000 1.087 209 D CB 0.294 41.089 40.800 -0.009 0.000 1.217 209 D HN 0.303 nan 8.370 nan 0.000 0.630 210 Y N 0.602 120.819 120.300 -0.138 0.000 2.089 210 Y HA -0.164 4.386 4.550 0.000 0.000 0.282 210 Y C 2.693 178.568 175.900 -0.042 0.000 1.139 210 Y CA 2.457 60.478 58.100 -0.133 0.000 1.123 210 Y CB -0.536 37.856 38.460 -0.114 0.000 0.980 210 Y HN 0.315 nan 8.280 nan 0.000 0.493 211 S N 0.308 116.052 115.700 0.072 0.000 2.370 211 S HA -0.204 4.266 4.470 0.000 0.000 0.226 211 S C 2.091 176.667 174.600 -0.039 0.000 1.033 211 S CA 1.699 59.900 58.200 0.002 0.000 1.011 211 S CB -0.575 62.659 63.200 0.056 0.000 0.852 211 S HN 0.457 nan 8.310 nan 0.000 0.457 212 I N 1.435 121.992 120.570 -0.022 0.000 2.179 212 I HA -0.251 3.919 4.170 0.000 0.000 0.242 212 I C 2.610 178.711 176.117 -0.026 0.000 1.088 212 I CA 1.186 62.474 61.300 -0.020 0.000 1.357 212 I CB -0.440 37.550 38.000 -0.016 0.000 1.051 212 I HN 0.268 nan 8.210 nan 0.000 0.409 213 A N 0.052 122.842 122.820 -0.051 0.000 1.858 213 A HA -0.275 4.045 4.320 0.000 0.000 0.216 213 A C 2.264 179.828 177.584 -0.033 0.000 1.190 213 A CA 1.975 53.995 52.037 -0.030 0.000 0.617 213 A CB -0.747 18.228 19.000 -0.042 0.000 0.827 213 A HN 0.429 nan 8.150 nan 0.000 0.443 214 E N -0.511 119.597 120.200 -0.152 0.000 2.049 214 E HA -0.180 4.170 4.350 0.000 0.000 0.198 214 E C 2.327 178.924 176.600 -0.004 0.000 1.007 214 E CA 1.200 57.519 56.400 -0.135 0.000 0.809 214 E CB -0.296 29.232 29.700 -0.287 0.000 0.749 214 E HN 0.571 nan 8.360 nan 0.000 0.450 215 A N 1.167 123.976 122.820 -0.018 0.000 1.873 215 A HA -0.255 4.065 4.320 0.000 0.000 0.218 215 A C 2.395 179.994 177.584 0.024 0.000 1.193 215 A CA 2.321 54.361 52.037 0.005 0.000 0.629 215 A CB -1.030 17.970 19.000 -0.001 0.000 0.826 215 A HN 0.401 nan 8.150 nan 0.000 0.447 216 A N -1.488 121.355 122.820 0.039 0.000 1.883 216 A HA -0.102 4.218 4.320 0.000 0.000 0.217 216 A C 2.096 179.729 177.584 0.082 0.000 1.186 216 A CA 1.829 53.898 52.037 0.054 0.000 0.624 216 A CB -0.751 18.288 19.000 0.065 0.000 0.822 216 A HN 0.698 nan 8.150 nan 0.000 0.444 217 F N 1.155 121.093 119.950 -0.021 0.000 2.113 217 F HA -0.139 4.389 4.527 0.000 0.000 0.297 217 F C 2.090 177.873 175.800 -0.027 0.000 1.103 217 F CA 1.951 59.939 58.000 -0.019 0.000 1.248 217 F CB -0.474 38.506 39.000 -0.033 0.000 0.999 217 F HN 0.301 nan 8.300 nan 0.000 0.475 218 N N -0.020 118.693 118.700 0.020 0.000 2.289 218 N HA -0.155 4.586 4.740 0.000 0.000 0.184 218 N C 1.089 176.530 175.510 -0.115 0.000 1.016 218 N CA 0.881 53.892 53.050 -0.065 0.000 0.872 218 N CB -0.124 38.371 38.487 0.014 0.000 0.973 218 N HN 0.360 nan 8.380 nan 0.000 0.433 219 K N 0.147 120.495 120.400 -0.088 0.000 2.417 219 K HA 0.109 4.430 4.320 0.000 0.000 0.196 219 K C 0.734 177.271 176.600 -0.106 0.000 1.023 219 K CA 0.101 56.343 56.287 -0.076 0.000 1.122 219 K CB 0.707 33.184 32.500 -0.038 0.000 0.850 219 K HN 0.147 nan 8.250 nan 0.000 0.521 220 G N 2.227 110.916 108.800 -0.185 0.000 2.176 220 G HA2 -0.297 3.663 3.960 0.000 0.000 0.252 220 G HA3 -0.297 3.663 3.960 0.000 0.000 0.252 220 G C 0.387 175.229 174.900 -0.097 0.000 1.024 220 G CA 0.440 45.425 45.100 -0.191 0.000 0.755 220 G HN 0.470 nan 8.290 nan 0.000 0.507 221 E N -1.011 119.155 120.200 -0.056 0.000 2.385 221 E HA 0.174 4.525 4.350 0.000 0.000 0.194 221 E C 1.083 177.700 176.600 0.029 0.000 1.013 221 E CA 0.966 57.362 56.400 -0.006 0.000 0.866 221 E CB 0.462 30.166 29.700 0.007 0.000 0.832 221 E HN 0.348 nan 8.360 nan 0.000 0.500 222 T N -1.572 113.013 114.554 0.052 0.000 2.912 222 T HA 0.501 4.851 4.350 0.000 0.000 0.299 222 T C 0.394 175.200 174.700 0.176 0.000 1.052 222 T CA -0.153 62.024 62.100 0.129 0.000 0.996 222 T CB 1.655 70.635 68.868 0.187 0.000 1.070 222 T HN -0.029 nan 8.240 nan 0.000 0.465 223 A N 4.487 127.414 122.820 0.177 0.000 1.872 223 A HA 0.366 4.686 4.320 0.000 0.000 0.214 223 A C 0.889 178.701 177.584 0.381 0.000 1.187 223 A CA 0.932 53.093 52.037 0.207 0.000 0.614 223 A CB -0.243 18.839 19.000 0.137 0.000 0.826 223 A HN 0.743 nan 8.150 nan 0.000 0.442 224 M N -1.948 117.834 119.600 0.303 0.000 2.644 224 M HA 0.526 5.006 4.480 0.000 0.000 0.304 224 M C -0.411 175.959 176.300 0.117 0.000 1.215 224 M CA -0.256 55.175 55.300 0.219 0.000 0.871 224 M CB 2.520 35.173 32.600 0.089 0.000 1.740 224 M HN 0.177 nan 8.290 nan 0.000 0.464 225 T N 0.911 115.395 114.554 -0.116 0.000 2.787 225 T HA 0.783 5.133 4.350 0.000 0.000 0.297 225 T C -1.884 172.747 174.700 -0.115 0.000 1.221 225 T CA -0.595 61.449 62.100 -0.093 0.000 1.006 225 T CB 1.353 70.045 68.868 -0.292 0.000 1.328 225 T HN 0.577 nan 8.240 nan 0.000 0.509 226 I N 3.068 123.643 120.570 0.008 0.000 2.465 226 I HA 0.603 4.773 4.170 0.000 0.000 0.291 226 I C -0.274 175.977 176.117 0.223 0.000 1.014 226 I CA -0.774 60.539 61.300 0.022 0.000 1.093 226 I CB 1.943 39.867 38.000 -0.126 0.000 1.267 226 I HN 0.556 nan 8.210 nan 0.000 0.431 227 N N 2.536 121.314 118.700 0.130 0.000 3.465 227 N HA 0.490 5.230 4.740 0.000 0.000 0.244 227 N C -1.194 174.151 175.510 -0.274 0.000 1.454 227 N CA -0.362 52.773 53.050 0.142 0.000 0.865 227 N CB 2.027 40.568 38.487 0.090 0.000 1.439 227 N HN 0.711 nan 8.380 nan 0.000 0.480 228 G N -0.192 108.010 108.800 -0.997 0.000 2.644 228 G HA2 0.544 4.504 3.960 0.000 0.000 0.307 228 G HA3 0.544 4.504 3.960 0.000 0.000 0.307 228 G C -2.048 171.818 174.900 -1.724 0.000 1.250 228 G CA -1.243 42.847 45.100 -1.683 0.000 0.996 228 G HN 0.343 nan 8.290 nan 0.000 0.489 229 P HA -0.098 nan 4.420 nan 0.000 0.219 229 P C 1.425 178.106 177.300 -1.032 0.000 1.146 229 P CA 1.348 63.288 63.100 -1.934 0.000 0.808 229 P CB -0.012 30.908 31.700 -1.299 0.000 0.779 230 W N 0.114 121.161 121.300 -0.421 0.000 2.389 230 W HA -0.049 4.611 4.660 0.000 0.000 0.267 230 W C 1.538 177.999 176.519 -0.096 0.000 1.219 230 W CA 1.096 58.320 57.345 -0.202 0.000 1.189 230 W CB -1.809 27.572 29.460 -0.132 0.000 1.129 230 W HN -0.092 nan 8.180 nan 0.000 0.581 231 A N -1.123 121.439 122.820 -0.430 0.000 2.303 231 A HA 0.185 4.506 4.320 0.000 0.000 0.217 231 A C 1.480 179.087 177.584 0.039 0.000 1.205 231 A CA 0.205 52.181 52.037 -0.102 0.000 0.875 231 A CB -0.917 17.977 19.000 -0.176 0.000 0.910 231 A HN 0.339 nan 8.150 nan 0.000 0.501 232 W N 0.897 122.127 121.300 -0.117 0.000 2.408 232 W HA -0.103 4.557 4.660 0.000 0.000 0.311 232 W C 2.774 179.287 176.519 -0.010 0.000 1.190 232 W CA 1.175 58.468 57.345 -0.087 0.000 1.321 232 W CB -1.383 28.074 29.460 -0.006 0.000 1.143 232 W HN 0.495 nan 8.180 nan 0.000 0.501 233 S N 0.084 115.945 115.700 0.268 0.000 2.440 233 S HA -0.236 4.234 4.470 0.000 0.000 0.238 233 S C 1.638 176.316 174.600 0.130 0.000 1.010 233 S CA 1.568 59.875 58.200 0.179 0.000 0.972 233 S CB -0.857 62.427 63.200 0.140 0.000 0.774 233 S HN 0.425 nan 8.310 nan 0.000 0.501 234 N N 1.250 120.020 118.700 0.118 0.000 2.080 234 N HA -0.046 4.695 4.740 0.000 0.000 0.189 234 N C 1.865 177.414 175.510 0.065 0.000 1.036 234 N CA 1.712 54.814 53.050 0.087 0.000 0.846 234 N CB -0.237 38.303 38.487 0.090 0.000 1.015 234 N HN 0.526 nan 8.380 nan 0.000 0.423 235 I N 1.051 121.640 120.570 0.031 0.000 2.361 235 I HA -0.202 3.969 4.170 0.000 0.000 0.251 235 I C 1.469 177.625 176.117 0.065 0.000 1.133 235 I CA 0.815 62.101 61.300 -0.024 0.000 1.413 235 I CB -0.527 37.288 38.000 -0.308 0.000 1.073 235 I HN 0.103 nan 8.210 nan 0.000 0.424 236 D N 1.277 121.761 120.400 0.140 0.000 2.149 236 D HA -0.184 4.456 4.640 0.000 0.000 0.194 236 D C 2.087 178.456 176.300 0.114 0.000 1.001 236 D CA 2.229 56.343 54.000 0.190 0.000 0.849 236 D CB -0.282 40.613 40.800 0.158 0.000 0.939 236 D HN 0.411 nan 8.370 nan 0.000 0.449 237 T N -2.134 112.469 114.554 0.081 0.000 3.107 237 T HA 0.055 4.406 4.350 0.000 0.000 0.249 237 T C 1.713 176.435 174.700 0.038 0.000 1.096 237 T CA 0.590 62.722 62.100 0.054 0.000 1.012 237 T CB 0.108 69.006 68.868 0.049 0.000 0.977 237 T HN 0.085 nan 8.240 nan 0.000 0.527 238 S N 1.614 117.337 115.700 0.038 0.000 2.436 238 S HA 0.005 4.475 4.470 0.000 0.000 0.228 238 S C 1.014 175.618 174.600 0.006 0.000 1.014 238 S CA 0.238 58.445 58.200 0.012 0.000 0.950 238 S CB -0.517 62.681 63.200 -0.004 0.000 0.784 238 S HN 0.441 nan 8.310 nan 0.000 0.504 239 K N 0.387 120.807 120.400 0.032 0.000 3.016 239 K HA -0.094 4.226 4.320 0.000 0.000 0.262 239 K C -0.389 176.208 176.600 -0.005 0.000 1.043 239 K CA 0.655 56.955 56.287 0.022 0.000 0.761 239 K CB -2.531 29.971 32.500 0.004 0.000 1.230 239 K HN 0.381 nan 8.250 nan 0.000 0.485 240 V N 1.033 120.939 119.914 -0.013 0.000 2.843 240 V HA -0.011 4.109 4.120 0.000 0.000 0.305 240 V C 0.964 177.068 176.094 0.017 0.000 1.065 240 V CA -0.368 61.893 62.300 -0.065 0.000 1.116 240 V CB 1.016 32.702 31.823 -0.227 0.000 0.968 240 V HN 0.346 nan 8.190 nan 0.000 0.487 241 N N 3.584 122.260 118.700 -0.039 0.000 2.521 241 N HA 0.208 4.948 4.740 0.000 0.000 0.236 241 N C -0.961 174.503 175.510 -0.076 0.000 1.067 241 N CA -0.350 52.655 53.050 -0.074 0.000 0.939 241 N CB 0.051 38.484 38.487 -0.091 0.000 1.201 241 N HN 0.593 nan 8.380 nan 0.000 0.511 242 Y N 0.433 120.640 120.300 -0.156 0.000 2.377 242 Y HA 0.817 5.367 4.550 0.000 0.000 0.339 242 Y C 0.397 176.053 175.900 -0.407 0.000 1.011 242 Y CA -1.439 56.545 58.100 -0.193 0.000 1.093 242 Y CB 0.871 39.357 38.460 0.044 0.000 1.201 242 Y HN 0.283 nan 8.280 nan 0.000 0.455 243 G N 2.018 110.369 108.800 -0.749 0.000 2.410 243 G HA2 0.582 4.542 3.960 0.000 0.000 0.330 243 G HA3 0.582 4.542 3.960 0.000 0.000 0.330 243 G C -1.727 172.929 174.900 -0.407 0.000 1.142 243 G CA -1.018 43.515 45.100 -0.946 0.000 0.902 243 G HN 0.693 nan 8.290 nan 0.000 0.491 244 V N 0.503 120.379 119.914 -0.065 0.000 2.569 244 V HA 0.772 4.892 4.120 0.000 0.000 0.301 244 V C 0.103 176.262 176.094 0.108 0.000 1.044 244 V CA -0.455 61.882 62.300 0.063 0.000 0.874 244 V CB 1.388 33.184 31.823 -0.044 0.000 1.002 244 V HN 1.031 nan 8.190 nan 0.000 0.424 245 T N 2.539 117.172 114.554 0.131 0.000 2.665 245 T HA 0.501 4.851 4.350 0.000 0.000 0.303 245 T C -1.040 173.666 174.700 0.011 0.000 1.334 245 T CA -0.297 61.848 62.100 0.075 0.000 1.011 245 T CB 1.786 70.715 68.868 0.101 0.000 1.573 245 T HN 0.321 nan 8.240 nan 0.000 0.492 246 V N 2.959 122.856 119.914 -0.028 0.000 2.673 246 V HA 0.210 4.331 4.120 0.000 0.000 0.303 246 V C 0.692 176.736 176.094 -0.084 0.000 1.046 246 V CA 0.037 62.305 62.300 -0.053 0.000 1.126 246 V CB 0.069 31.855 31.823 -0.063 0.000 0.934 246 V HN 0.616 nan 8.190 nan 0.000 0.487 247 L N 7.300 128.478 121.223 -0.076 0.000 2.483 247 L HA 0.186 4.526 4.340 0.000 0.000 0.276 247 L C -1.945 174.842 176.870 -0.138 0.000 1.213 247 L CA -1.248 53.528 54.840 -0.108 0.000 0.843 247 L CB 0.029 42.068 42.059 -0.034 0.000 1.107 247 L HN 0.477 nan 8.230 nan 0.000 0.487 248 P HA 0.064 nan 4.420 nan 0.000 0.269 248 P C -0.430 176.844 177.300 -0.043 0.000 1.215 248 P CA -0.432 62.475 63.100 -0.322 0.000 0.780 248 P CB 0.421 31.636 31.700 -0.809 0.000 0.898 249 T N -0.810 113.759 114.554 0.025 0.000 2.816 249 T HA 0.547 4.897 4.350 0.000 0.000 0.282 249 T C -0.708 174.196 174.700 0.339 0.000 0.993 249 T CA -0.311 61.873 62.100 0.140 0.000 0.994 249 T CB 0.287 69.180 68.868 0.042 0.000 1.025 249 T HN 0.255 nan 8.240 nan 0.000 0.529 250 F N 0.561 120.542 119.950 0.051 0.000 2.561 250 F HA 0.493 5.020 4.527 0.000 0.000 0.313 250 F C 0.253 175.991 175.800 -0.103 0.000 1.126 250 F CA -1.188 56.771 58.000 -0.069 0.000 0.918 250 F CB 1.532 40.398 39.000 -0.223 0.000 1.199 250 F HN 0.875 nan 8.300 nan 0.000 0.444 251 K N 4.598 124.569 120.400 -0.714 0.000 3.071 251 K HA -0.211 4.109 4.320 0.000 0.000 0.262 251 K C 0.940 177.380 176.600 -0.267 0.000 0.977 251 K CA 0.996 56.921 56.287 -0.603 0.000 0.721 251 K CB -1.514 30.483 32.500 -0.840 0.000 1.293 251 K HN 1.410 nan 8.250 nan 0.000 0.475 252 G N -0.987 107.718 108.800 -0.158 0.000 2.363 252 G HA2 -0.324 3.636 3.960 0.000 0.000 0.238 252 G HA3 -0.324 3.636 3.960 0.000 0.000 0.238 252 G C -0.061 174.809 174.900 -0.050 0.000 1.062 252 G CA 0.367 45.415 45.100 -0.087 0.000 0.629 252 G HN 0.290 nan 8.290 nan 0.000 0.514 253 Q N 1.611 121.386 119.800 -0.041 0.000 2.299 253 Q HA 0.471 4.811 4.340 0.000 0.000 0.246 253 Q C -2.444 173.568 176.000 0.019 0.000 0.935 253 Q CA -1.965 53.831 55.803 -0.012 0.000 0.887 253 Q CB 0.700 29.433 28.738 -0.009 0.000 1.223 253 Q HN 0.258 nan 8.270 nan 0.000 0.439 254 P HA 0.002 nan 4.420 nan 0.000 0.267 254 P C -0.378 176.929 177.300 0.011 0.000 1.200 254 P CA 0.303 63.403 63.100 -0.001 0.000 0.772 254 P CB 0.537 32.216 31.700 -0.034 0.000 0.855 255 S N 2.070 117.797 115.700 0.044 0.000 2.573 255 S HA 0.046 4.516 4.470 0.000 0.000 0.277 255 S C 0.592 175.159 174.600 -0.055 0.000 1.346 255 S CA 0.129 58.343 58.200 0.022 0.000 1.034 255 S CB -0.010 63.265 63.200 0.124 0.000 0.879 255 S HN 0.332 nan 8.310 nan 0.000 0.528 256 K N 2.764 123.092 120.400 -0.120 0.000 2.800 256 K HA 0.240 4.560 4.320 0.000 0.000 0.185 256 K C -2.597 173.918 176.600 -0.141 0.000 1.082 256 K CA -2.001 54.200 56.287 -0.143 0.000 0.978 256 K CB 0.645 33.038 32.500 -0.178 0.000 1.364 256 K HN 0.397 nan 8.250 nan 0.000 0.592 257 P HA 0.005 nan 4.420 nan 0.000 0.271 257 P C -0.330 176.926 177.300 -0.073 0.000 1.216 257 P CA -0.153 62.897 63.100 -0.083 0.000 0.776 257 P CB 0.519 32.176 31.700 -0.072 0.000 0.881 258 F N 1.165 121.108 119.950 -0.012 0.000 2.553 258 F HA 0.090 4.617 4.527 0.000 0.000 0.356 258 F C 0.977 176.812 175.800 0.058 0.000 1.142 258 F CA 0.603 58.627 58.000 0.041 0.000 1.322 258 F CB 0.289 39.337 39.000 0.080 0.000 1.126 258 F HN 0.027 nan 8.300 nan 0.000 0.599 259 V N 1.771 121.897 119.914 0.354 0.000 2.540 259 V HA 0.769 4.889 4.120 0.000 0.000 0.302 259 V C 0.167 176.427 176.094 0.278 0.000 1.035 259 V CA -0.761 61.686 62.300 0.246 0.000 0.873 259 V CB 1.545 33.467 31.823 0.165 0.000 0.992 259 V HN 0.899 nan 8.190 nan 0.000 0.428 260 G N 2.464 111.401 108.800 0.227 0.000 2.542 260 G HA2 0.661 4.621 3.960 0.000 0.000 0.311 260 G HA3 0.661 4.621 3.960 0.000 0.000 0.311 260 G C -1.512 173.415 174.900 0.046 0.000 1.298 260 G CA -0.570 44.654 45.100 0.207 0.000 0.973 260 G HN 0.563 nan 8.290 nan 0.000 0.487 261 V N 2.908 122.796 119.914 -0.044 0.000 2.447 261 V HA 0.262 4.383 4.120 0.000 0.000 0.292 261 V C -0.154 175.892 176.094 -0.080 0.000 1.021 261 V CA -0.760 61.457 62.300 -0.139 0.000 0.850 261 V CB 1.327 32.946 31.823 -0.340 0.000 1.005 261 V HN 0.746 nan 8.190 nan 0.000 0.426 262 L N 5.260 126.451 121.223 -0.054 0.000 2.534 262 L HA 0.353 4.693 4.340 0.000 0.000 0.271 262 L C 0.381 177.238 176.870 -0.022 0.000 1.178 262 L CA 1.377 56.196 54.840 -0.035 0.000 0.907 262 L CB 0.522 42.597 42.059 0.027 0.000 1.164 262 L HN 0.762 nan 8.230 nan 0.000 0.482 263 S N 3.584 119.231 115.700 -0.088 0.000 2.542 263 S HA 0.851 5.321 4.470 0.000 0.000 0.293 263 S C -0.589 173.975 174.600 -0.059 0.000 1.089 263 S CA -0.509 57.636 58.200 -0.092 0.000 0.961 263 S CB 1.822 64.896 63.200 -0.209 0.000 1.062 263 S HN 0.859 nan 8.310 nan 0.000 0.483 264 A N 1.643 124.389 122.820 -0.123 0.000 2.260 264 A HA 0.776 5.096 4.320 0.000 0.000 0.314 264 A C 0.360 177.990 177.584 0.077 0.000 1.257 264 A CA -0.509 51.268 52.037 -0.432 0.000 0.871 264 A CB 0.192 18.645 19.000 -0.913 0.000 1.166 264 A HN 0.920 nan 8.150 nan 0.000 0.522 265 G N 1.096 109.976 108.800 0.135 0.000 2.473 265 G HA2 0.616 4.576 3.960 0.000 0.000 0.321 265 G HA3 0.616 4.576 3.960 0.000 0.000 0.321 265 G C -0.734 174.147 174.900 -0.033 0.000 1.200 265 G CA -0.655 44.498 45.100 0.088 0.000 0.963 265 G HN 0.680 nan 8.290 nan 0.000 0.483 266 I N 1.012 121.583 120.570 0.002 0.000 2.441 266 I HA 0.205 4.375 4.170 0.000 0.000 0.295 266 I C -0.304 175.818 176.117 0.007 0.000 0.994 266 I CA -1.062 60.244 61.300 0.010 0.000 1.144 266 I CB 2.020 40.054 38.000 0.056 0.000 1.314 266 I HN 0.294 nan 8.210 nan 0.000 0.445 267 N N 3.799 122.509 118.700 0.016 0.000 2.475 267 N HA 0.129 4.869 4.740 0.000 0.000 0.267 267 N C 0.821 176.325 175.510 -0.009 0.000 1.169 267 N CA 0.248 53.320 53.050 0.035 0.000 0.947 267 N CB 1.594 40.082 38.487 0.003 0.000 1.061 267 N HN 0.780 nan 8.380 nan 0.000 0.466 268 A N 4.192 127.000 122.820 -0.020 0.000 1.948 268 A HA -0.165 4.155 4.320 0.000 0.000 0.220 268 A C 2.045 179.601 177.584 -0.046 0.000 1.177 268 A CA 2.102 54.120 52.037 -0.031 0.000 0.636 268 A CB -0.866 18.110 19.000 -0.040 0.000 0.815 268 A HN 0.772 nan 8.150 nan 0.000 0.449 269 A N -0.595 122.182 122.820 -0.073 0.000 1.898 269 A HA 0.108 4.428 4.320 0.000 0.000 0.216 269 A C 1.735 179.281 177.584 -0.062 0.000 1.181 269 A CA 1.148 53.137 52.037 -0.080 0.000 0.620 269 A CB -0.965 17.963 19.000 -0.119 0.000 0.819 269 A HN 0.680 nan 8.150 nan 0.000 0.442 270 S N 0.446 116.111 115.700 -0.059 0.000 2.573 270 S HA 0.128 4.598 4.470 0.000 0.000 0.297 270 S C -0.932 173.650 174.600 -0.031 0.000 1.280 270 S CA -0.313 57.858 58.200 -0.049 0.000 1.061 270 S CB 0.704 63.877 63.200 -0.044 0.000 0.812 270 S HN 0.331 nan 8.310 nan 0.000 0.500 271 P HA 0.075 nan 4.420 nan 0.000 0.235 271 P C -0.100 177.198 177.300 -0.004 0.000 1.177 271 P CA 0.429 63.520 63.100 -0.015 0.000 0.785 271 P CB 0.023 31.713 31.700 -0.017 0.000 0.885 272 N N 0.703 119.400 118.700 -0.004 0.000 2.466 272 N HA 0.083 4.823 4.740 0.000 0.000 0.251 272 N C 1.035 176.558 175.510 0.021 0.000 1.164 272 N CA -0.024 53.032 53.050 0.010 0.000 0.888 272 N CB 0.073 38.562 38.487 0.003 0.000 1.177 272 N HN 0.250 nan 8.380 nan 0.000 0.498 273 K N 0.949 121.362 120.400 0.021 0.000 2.103 273 K HA -0.175 4.145 4.320 0.000 0.000 0.207 273 K C 1.064 177.696 176.600 0.055 0.000 1.048 273 K CA 1.456 57.763 56.287 0.034 0.000 0.930 273 K CB 0.200 32.717 32.500 0.027 0.000 0.716 273 K HN 0.264 nan 8.250 nan 0.000 0.444 274 E N 0.534 120.766 120.200 0.054 0.000 2.250 274 E HA -0.018 4.332 4.350 0.000 0.000 0.192 274 E C 1.703 178.359 176.600 0.094 0.000 0.986 274 E CA 0.429 56.869 56.400 0.067 0.000 0.849 274 E CB 0.021 29.754 29.700 0.055 0.000 0.797 274 E HN 0.158 nan 8.360 nan 0.000 0.482 275 L N 0.385 121.668 121.223 0.100 0.000 2.313 275 L HA 0.039 4.380 4.340 0.000 0.000 0.214 275 L C 2.227 179.179 176.870 0.137 0.000 1.119 275 L CA 0.691 55.630 54.840 0.166 0.000 0.809 275 L CB -0.234 41.918 42.059 0.156 0.000 0.933 275 L HN 0.213 nan 8.230 nan 0.000 0.449 276 A N 0.237 123.099 122.820 0.071 0.000 1.855 276 A HA -0.194 4.127 4.320 0.000 0.000 0.213 276 A C 2.353 179.979 177.584 0.069 0.000 1.195 276 A CA 1.431 53.499 52.037 0.051 0.000 0.610 276 A CB -0.413 18.614 19.000 0.045 0.000 0.837 276 A HN 0.244 nan 8.150 nan 0.000 0.444 277 K N 0.170 120.619 120.400 0.082 0.000 2.052 277 K HA -0.322 3.998 4.320 0.000 0.000 0.215 277 K C 1.942 178.528 176.600 -0.023 0.000 1.053 277 K CA 2.372 58.693 56.287 0.056 0.000 0.934 277 K CB -0.303 32.254 32.500 0.095 0.000 0.717 277 K HN 0.510 nan 8.250 nan 0.000 0.450 278 E N 0.045 120.291 120.200 0.077 0.000 2.035 278 E HA -0.254 4.096 4.350 0.000 0.000 0.204 278 E C 1.913 178.602 176.600 0.149 0.000 1.025 278 E CA 2.168 58.665 56.400 0.162 0.000 0.835 278 E CB -0.579 29.303 29.700 0.303 0.000 0.764 278 E HN 0.408 nan 8.360 nan 0.000 0.457 279 F N 0.651 120.505 119.950 -0.160 0.000 2.120 279 F HA -0.200 4.328 4.527 0.000 0.000 0.300 279 F C 1.837 177.517 175.800 -0.199 0.000 1.095 279 F CA 1.710 59.405 58.000 -0.507 0.000 1.249 279 F CB -0.196 38.246 39.000 -0.930 0.000 0.995 279 F HN 0.081 nan 8.300 nan 0.000 0.480 280 L N -0.246 120.851 121.223 -0.211 0.000 2.023 280 L HA -0.161 4.180 4.340 0.000 0.000 0.205 280 L C 2.473 179.124 176.870 -0.365 0.000 1.073 280 L CA 1.676 56.298 54.840 -0.363 0.000 0.745 280 L CB -0.825 40.908 42.059 -0.543 0.000 0.900 280 L HN 0.123 nan 8.230 nan 0.000 0.435 281 E N 0.031 119.983 120.200 -0.412 0.000 2.106 281 E HA -0.143 4.207 4.350 0.000 0.000 0.192 281 E C 1.370 177.982 176.600 0.020 0.000 0.984 281 E CA 0.980 57.151 56.400 -0.382 0.000 0.806 281 E CB 0.095 29.411 29.700 -0.641 0.000 0.750 281 E HN 0.475 nan 8.360 nan 0.000 0.458 282 N N -1.316 117.408 118.700 0.039 0.000 2.227 282 N HA 0.038 4.778 4.740 0.000 0.000 0.196 282 N C 0.579 176.044 175.510 -0.075 0.000 1.142 282 N CA 0.419 53.508 53.050 0.066 0.000 0.887 282 N CB 0.496 39.075 38.487 0.154 0.000 1.022 282 N HN 0.165 nan 8.380 nan 0.000 0.500 283 Y N -0.230 119.976 120.300 -0.157 0.000 2.673 283 Y HA 0.250 4.800 4.550 0.000 0.000 0.278 283 Y C 1.807 177.517 175.900 -0.316 0.000 1.127 283 Y CA -0.143 57.828 58.100 -0.214 0.000 1.261 283 Y CB -0.127 38.196 38.460 -0.228 0.000 1.412 283 Y HN -0.129 nan 8.280 nan 0.000 0.496 284 L N -0.038 120.984 121.223 -0.335 0.000 2.084 284 L HA 0.130 4.471 4.340 0.000 0.000 0.202 284 L C 0.877 177.681 176.870 -0.110 0.000 1.074 284 L CA 1.577 56.261 54.840 -0.260 0.000 0.757 284 L CB -0.489 41.394 42.059 -0.293 0.000 0.918 284 L HN 0.083 nan 8.230 nan 0.000 0.444 285 L N 1.530 122.722 121.223 -0.050 0.000 2.803 285 L HA 0.127 4.467 4.340 0.000 0.000 0.241 285 L C -0.063 176.814 176.870 0.011 0.000 1.404 285 L CA 0.030 54.892 54.840 0.036 0.000 1.211 285 L CB -1.610 40.566 42.059 0.195 0.000 1.585 285 L HN 0.459 nan 8.230 nan 0.000 0.430 286 T N -6.585 107.931 114.554 -0.063 0.000 2.865 286 T HA 0.296 4.646 4.350 0.000 0.000 0.294 286 T C 0.494 175.094 174.700 -0.165 0.000 1.119 286 T CA -0.829 61.219 62.100 -0.087 0.000 1.007 286 T CB 1.983 70.791 68.868 -0.100 0.000 1.225 286 T HN -0.048 nan 8.240 nan 0.000 0.515 287 D N 0.464 120.771 120.400 -0.155 0.000 2.117 287 D HA -0.023 4.617 4.640 0.000 0.000 0.197 287 D C 1.818 177.908 176.300 -0.351 0.000 0.987 287 D CA 1.407 55.244 54.000 -0.272 0.000 0.829 287 D CB -0.141 40.624 40.800 -0.058 0.000 0.961 287 D HN 0.735 nan 8.370 nan 0.000 0.460 288 E N 0.136 120.218 120.200 -0.195 0.000 2.058 288 E HA -0.090 4.260 4.350 0.000 0.000 0.194 288 E C 2.221 178.716 176.600 -0.175 0.000 0.997 288 E CA 1.434 57.741 56.400 -0.154 0.000 0.801 288 E CB -0.636 29.003 29.700 -0.100 0.000 0.746 288 E HN 0.330 nan 8.360 nan 0.000 0.450 289 G N 0.440 109.137 108.800 -0.171 0.000 2.404 289 G HA2 -0.204 3.756 3.960 0.000 0.000 0.215 289 G HA3 -0.204 3.756 3.960 0.000 0.000 0.215 289 G C 1.529 176.330 174.900 -0.165 0.000 1.174 289 G CA 0.540 45.559 45.100 -0.135 0.000 0.780 289 G HN 0.119 nan 8.290 nan 0.000 0.537 290 L N 0.127 121.194 121.223 -0.259 0.000 2.093 290 L HA -0.029 4.311 4.340 0.000 0.000 0.208 290 L C 2.752 179.427 176.870 -0.325 0.000 1.085 290 L CA 1.299 55.980 54.840 -0.265 0.000 0.755 290 L CB -0.398 41.476 42.059 -0.309 0.000 0.904 290 L HN 0.371 nan 8.230 nan 0.000 0.435 291 E N 0.496 120.372 120.200 -0.540 0.000 2.085 291 E HA -0.254 4.096 4.350 0.000 0.000 0.194 291 E C 2.212 178.761 176.600 -0.084 0.000 0.994 291 E CA 1.275 57.505 56.400 -0.284 0.000 0.801 291 E CB 0.056 29.611 29.700 -0.242 0.000 0.743 291 E HN 0.458 nan 8.360 nan 0.000 0.453 292 A N 0.488 123.253 122.820 -0.092 0.000 1.883 292 A HA -0.163 4.157 4.320 0.000 0.000 0.217 292 A C 2.406 179.973 177.584 -0.029 0.000 1.186 292 A CA 1.663 53.676 52.037 -0.039 0.000 0.624 292 A CB -0.748 18.237 19.000 -0.024 0.000 0.822 292 A HN 0.228 nan 8.150 nan 0.000 0.444 293 V N 0.694 120.584 119.914 -0.038 0.000 2.407 293 V HA -0.252 3.868 4.120 0.000 0.000 0.248 293 V C 2.386 178.473 176.094 -0.011 0.000 1.055 293 V CA 2.273 64.552 62.300 -0.034 0.000 1.049 293 V CB -1.202 30.599 31.823 -0.038 0.000 0.662 293 V HN 0.721 nan 8.190 nan 0.000 0.455 294 N N 0.452 119.166 118.700 0.024 0.000 2.084 294 N HA -0.174 4.566 4.740 0.000 0.000 0.190 294 N C 1.813 177.351 175.510 0.047 0.000 1.030 294 N CA 1.474 54.569 53.050 0.076 0.000 0.849 294 N CB -0.191 38.408 38.487 0.187 0.000 1.012 294 N HN 0.399 nan 8.380 nan 0.000 0.423 295 K N -0.132 120.287 120.400 0.032 0.000 2.044 295 K HA -0.202 4.119 4.320 0.000 0.000 0.210 295 K C 1.411 178.006 176.600 -0.009 0.000 1.049 295 K CA 1.656 57.953 56.287 0.017 0.000 0.927 295 K CB -0.303 32.202 32.500 0.009 0.000 0.713 295 K HN 0.317 nan 8.250 nan 0.000 0.443 296 D N 0.225 120.603 120.400 -0.037 0.000 2.097 296 D HA -0.044 4.596 4.640 0.000 0.000 0.197 296 D C 0.119 176.371 176.300 -0.081 0.000 0.984 296 D CA 1.273 55.224 54.000 -0.082 0.000 0.826 296 D CB 0.380 41.097 40.800 -0.138 0.000 0.973 296 D HN -0.079 nan 8.370 nan 0.000 0.460 297 K N -0.374 119.992 120.400 -0.057 0.000 2.589 297 K HA 0.244 4.564 4.320 0.000 0.000 0.253 297 K C -2.771 173.832 176.600 0.005 0.000 0.974 297 K CA -1.778 54.489 56.287 -0.032 0.000 0.835 297 K CB 2.368 34.831 32.500 -0.060 0.000 1.272 297 K HN -0.122 nan 8.250 nan 0.000 0.444 298 P HA -0.035 nan 4.420 nan 0.000 0.262 298 P C 0.447 177.777 177.300 0.051 0.000 1.182 298 P CA 0.175 63.314 63.100 0.066 0.000 0.761 298 P CB 0.655 32.412 31.700 0.095 0.000 0.795 299 L N 1.849 123.113 121.223 0.069 0.000 2.395 299 L HA 0.062 4.402 4.340 0.000 0.000 0.218 299 L C 1.664 178.559 176.870 0.042 0.000 1.130 299 L CA 1.096 55.970 54.840 0.057 0.000 0.826 299 L CB -0.883 41.231 42.059 0.092 0.000 0.941 299 L HN 0.736 nan 8.230 nan 0.000 0.451 300 G N 0.079 108.914 108.800 0.058 0.000 2.562 300 G HA2 -0.279 3.681 3.960 0.000 0.000 0.250 300 G HA3 -0.279 3.681 3.960 0.000 0.000 0.250 300 G C 0.057 174.995 174.900 0.063 0.000 1.269 300 G CA -0.370 44.762 45.100 0.054 0.000 0.919 300 G HN 0.491 nan 8.290 nan 0.000 0.574 301 A N -0.418 122.434 122.820 0.054 0.000 2.488 301 A HA 0.624 4.944 4.320 0.000 0.000 0.249 301 A C 0.959 178.571 177.584 0.047 0.000 1.083 301 A CA 0.847 52.910 52.037 0.044 0.000 0.768 301 A CB -0.032 18.989 19.000 0.035 0.000 1.017 301 A HN 2.337 nan 8.150 nan 0.000 0.496 302 V N -0.555 119.399 119.914 0.066 0.000 3.096 302 V HA 0.806 4.927 4.120 0.000 0.000 0.319 302 V C 0.978 177.139 176.094 0.111 0.000 1.103 302 V CA -0.075 62.283 62.300 0.097 0.000 1.016 302 V CB 1.187 33.113 31.823 0.172 0.000 1.090 302 V HN 1.233 nan 8.190 nan 0.000 0.449 303 A N 1.306 124.167 122.820 0.068 0.000 2.021 303 A HA 0.263 4.583 4.320 0.000 0.000 0.216 303 A C 1.196 178.827 177.584 0.080 0.000 1.163 303 A CA 0.544 52.603 52.037 0.036 0.000 0.676 303 A CB -0.423 18.480 19.000 -0.162 0.000 0.818 303 A HN 0.980 nan 8.150 nan 0.000 0.453 304 L N 1.414 122.668 121.223 0.052 0.000 2.536 304 L HA 0.162 4.502 4.340 0.000 0.000 0.282 304 L C 1.060 177.936 176.870 0.009 0.000 1.147 304 L CA 0.205 55.037 54.840 -0.012 0.000 0.936 304 L CB -0.356 41.723 42.059 0.032 0.000 1.279 304 L HN 0.300 nan 8.230 nan 0.000 0.461 305 K N 1.388 121.657 120.400 -0.217 0.000 2.071 305 K HA -0.307 4.014 4.320 0.000 0.000 0.217 305 K C 2.069 178.639 176.600 -0.049 0.000 1.054 305 K CA 2.360 58.457 56.287 -0.317 0.000 0.937 305 K CB -0.345 31.829 32.500 -0.544 0.000 0.719 305 K HN 0.896 nan 8.250 nan 0.000 0.454 306 S N 0.187 115.864 115.700 -0.039 0.000 2.359 306 S HA -0.242 4.228 4.470 0.000 0.000 0.224 306 S C 2.097 176.758 174.600 0.102 0.000 1.035 306 S CA 1.388 59.601 58.200 0.023 0.000 1.018 306 S CB -0.670 62.539 63.200 0.016 0.000 0.876 306 S HN 0.397 nan 8.310 nan 0.000 0.448 307 Y N 2.454 122.752 120.300 -0.004 0.000 2.337 307 Y HA 0.131 4.682 4.550 0.000 0.000 0.293 307 Y C 2.463 178.391 175.900 0.046 0.000 1.123 307 Y CA 1.262 59.372 58.100 0.016 0.000 1.201 307 Y CB -0.625 37.841 38.460 0.011 0.000 1.011 307 Y HN 0.385 nan 8.280 nan 0.000 0.545 308 E N 0.880 121.101 120.200 0.035 0.000 2.058 308 E HA -0.239 4.112 4.350 0.000 0.000 0.194 308 E C 1.799 178.384 176.600 -0.025 0.000 0.997 308 E CA 2.168 58.573 56.400 0.009 0.000 0.801 308 E CB -0.278 29.555 29.700 0.223 0.000 0.746 308 E HN 0.604 nan 8.360 nan 0.000 0.450 309 E N -0.076 120.141 120.200 0.028 0.000 2.160 309 E HA -0.189 4.161 4.350 0.000 0.000 0.195 309 E C 2.010 178.587 176.600 -0.038 0.000 0.991 309 E CA 1.176 57.586 56.400 0.017 0.000 0.810 309 E CB -0.025 29.695 29.700 0.033 0.000 0.742 309 E HN 0.291 nan 8.360 nan 0.000 0.466 310 E N 0.482 120.629 120.200 -0.089 0.000 2.046 310 E HA -0.116 4.234 4.350 0.000 0.000 0.190 310 E C 2.255 178.744 176.600 -0.185 0.000 0.982 310 E CA 0.721 57.047 56.400 -0.123 0.000 0.800 310 E CB -0.155 29.470 29.700 -0.125 0.000 0.756 310 E HN 0.316 nan 8.360 nan 0.000 0.449 311 L N 0.727 121.757 121.223 -0.321 0.000 2.131 311 L HA -0.107 4.233 4.340 0.000 0.000 0.210 311 L C 2.448 179.249 176.870 -0.115 0.000 1.092 311 L CA 0.903 55.594 54.840 -0.248 0.000 0.759 311 L CB -0.597 41.280 42.059 -0.303 0.000 0.903 311 L HN 0.029 nan 8.230 nan 0.000 0.435 312 A N 0.207 122.975 122.820 -0.086 0.000 2.194 312 A HA -0.247 4.073 4.320 0.000 0.000 0.220 312 A C 2.240 179.795 177.584 -0.048 0.000 1.162 312 A CA 1.582 53.591 52.037 -0.046 0.000 0.674 312 A CB -0.453 18.533 19.000 -0.023 0.000 0.789 312 A HN 0.398 nan 8.150 nan 0.000 0.470 313 K N 0.107 120.473 120.400 -0.057 0.000 2.044 313 K HA -0.167 4.153 4.320 0.000 0.000 0.210 313 K C 0.627 177.189 176.600 -0.064 0.000 1.049 313 K CA 1.119 57.374 56.287 -0.053 0.000 0.927 313 K CB -0.260 32.210 32.500 -0.050 0.000 0.713 313 K HN 0.459 nan 8.250 nan 0.000 0.443 314 D N 1.415 121.774 120.400 -0.070 0.000 2.356 314 D HA -0.023 4.617 4.640 0.000 0.000 0.272 314 D C -1.569 174.673 176.300 -0.097 0.000 1.337 314 D CA -1.608 52.337 54.000 -0.093 0.000 0.970 314 D CB 0.958 41.712 40.800 -0.078 0.000 1.092 314 D HN 0.047 nan 8.370 nan 0.000 0.516 315 P HA -0.173 nan 4.420 nan 0.000 0.219 315 P C 1.161 178.403 177.300 -0.096 0.000 1.146 315 P CA 0.858 63.904 63.100 -0.089 0.000 0.808 315 P CB 0.344 31.989 31.700 -0.092 0.000 0.779 316 R N -0.294 120.095 120.500 -0.184 0.000 2.081 316 R HA -0.028 4.313 4.340 0.000 0.000 0.235 316 R C 2.594 178.909 176.300 0.025 0.000 1.131 316 R CA 1.229 57.189 56.100 -0.233 0.000 0.960 316 R CB -0.783 29.048 30.300 -0.782 0.000 0.856 316 R HN 0.260 nan 8.270 nan 0.000 0.436 317 I N 0.565 121.166 120.570 0.053 0.000 2.439 317 I HA -0.188 3.983 4.170 0.000 0.000 0.251 317 I C 2.575 178.732 176.117 0.066 0.000 1.139 317 I CA 0.827 62.219 61.300 0.153 0.000 1.438 317 I CB -0.367 37.696 38.000 0.106 0.000 1.085 317 I HN 0.178 nan 8.210 nan 0.000 0.427 318 A N 1.073 123.901 122.820 0.014 0.000 1.883 318 A HA -0.219 4.101 4.320 0.000 0.000 0.217 318 A C 2.573 180.158 177.584 0.001 0.000 1.186 318 A CA 2.084 54.119 52.037 -0.004 0.000 0.624 318 A CB -0.874 18.115 19.000 -0.019 0.000 0.822 318 A HN 0.420 nan 8.150 nan 0.000 0.444 319 A N -1.120 121.711 122.820 0.018 0.000 1.858 319 A HA -0.096 4.224 4.320 0.000 0.000 0.216 319 A C 2.312 179.915 177.584 0.033 0.000 1.190 319 A CA 2.420 54.471 52.037 0.023 0.000 0.617 319 A CB -1.518 17.508 19.000 0.043 0.000 0.827 319 A HN 0.434 nan 8.150 nan 0.000 0.443 320 T N -0.192 114.416 114.554 0.090 0.000 2.592 320 T HA -0.308 4.042 4.350 0.000 0.000 0.267 320 T C 1.946 176.649 174.700 0.005 0.000 1.060 320 T CA 2.486 64.629 62.100 0.073 0.000 1.167 320 T CB -0.369 68.574 68.868 0.124 0.000 0.863 320 T HN 0.515 nan 8.240 nan 0.000 0.431 321 M N 1.301 120.894 119.600 -0.012 0.000 2.132 321 M HA -0.017 4.463 4.480 0.000 0.000 0.263 321 M C 2.121 178.343 176.300 -0.130 0.000 1.065 321 M CA 1.853 57.106 55.300 -0.078 0.000 1.122 321 M CB -0.482 32.055 32.600 -0.105 0.000 1.365 321 M HN 0.324 nan 8.290 nan 0.000 0.411 322 E N -0.132 120.014 120.200 -0.091 0.000 2.058 322 E HA -0.259 4.091 4.350 0.000 0.000 0.194 322 E C 1.687 178.215 176.600 -0.119 0.000 0.997 322 E CA 1.875 58.215 56.400 -0.100 0.000 0.801 322 E CB -0.206 29.457 29.700 -0.062 0.000 0.746 322 E HN 0.598 nan 8.360 nan 0.000 0.450 323 N N 0.203 118.850 118.700 -0.088 0.000 2.188 323 N HA -0.121 4.619 4.740 0.000 0.000 0.184 323 N C 1.695 177.124 175.510 -0.135 0.000 1.018 323 N CA 1.282 54.279 53.050 -0.089 0.000 0.858 323 N CB -0.404 38.054 38.487 -0.048 0.000 0.989 323 N HN 0.313 nan 8.380 nan 0.000 0.426 324 A N 1.409 124.140 122.820 -0.149 0.000 1.877 324 A HA -0.176 4.144 4.320 0.000 0.000 0.216 324 A C 2.102 179.395 177.584 -0.484 0.000 1.186 324 A CA 1.330 53.245 52.037 -0.204 0.000 0.620 324 A CB -0.654 18.288 19.000 -0.097 0.000 0.822 324 A HN 0.354 nan 8.150 nan 0.000 0.443 325 Q N -0.638 118.806 119.800 -0.593 0.000 2.291 325 Q HA -0.103 4.237 4.340 0.000 0.000 0.206 325 Q C 1.474 177.225 176.000 -0.416 0.000 0.976 325 Q CA 1.373 56.731 55.803 -0.742 0.000 0.875 325 Q CB -0.115 28.330 28.738 -0.489 0.000 0.927 325 Q HN 0.613 nan 8.270 nan 0.000 0.450 326 K N -0.089 120.149 120.400 -0.270 0.000 2.404 326 K HA 0.097 4.417 4.320 0.000 0.000 0.194 326 K C 0.638 177.144 176.600 -0.156 0.000 1.023 326 K CA 0.043 56.225 56.287 -0.175 0.000 1.094 326 K CB 0.706 33.133 32.500 -0.120 0.000 0.841 326 K HN 0.106 nan 8.250 nan 0.000 0.523 327 G N 0.781 109.472 108.800 -0.183 0.000 2.642 327 G HA2 0.175 4.135 3.960 0.000 0.000 0.291 327 G HA3 0.175 4.135 3.960 0.000 0.000 0.291 327 G C -1.333 173.508 174.900 -0.097 0.000 1.345 327 G CA -0.414 44.610 45.100 -0.126 0.000 1.043 327 G HN 0.096 nan 8.290 nan 0.000 0.528 328 E N -0.247 119.919 120.200 -0.056 0.000 2.129 328 E HA 0.360 4.711 4.350 0.000 0.000 0.268 328 E C -0.370 176.317 176.600 0.144 0.000 0.900 328 E CA -0.728 55.678 56.400 0.011 0.000 0.755 328 E CB 0.809 30.497 29.700 -0.021 0.000 1.117 328 E HN 0.233 nan 8.360 nan 0.000 0.410 329 I N 3.762 124.421 120.570 0.148 0.000 2.880 329 I HA -0.116 4.054 4.170 0.000 0.000 0.296 329 I C 0.867 177.204 176.117 0.368 0.000 1.220 329 I CA 0.879 62.314 61.300 0.225 0.000 1.435 329 I CB 0.187 38.273 38.000 0.144 0.000 1.339 329 I HN 0.580 nan 8.210 nan 0.000 0.583 330 M N 8.296 128.178 119.600 0.470 0.000 2.105 330 M HA 0.334 4.814 4.480 0.000 0.000 0.350 330 M C -2.413 174.019 176.300 0.220 0.000 1.308 330 M CA -1.526 53.994 55.300 0.367 0.000 1.108 330 M CB 0.661 33.470 32.600 0.349 0.000 1.622 330 M HN 0.226 nan 8.290 nan 0.000 0.468 331 P HA 0.022 nan 4.420 nan 0.000 0.264 331 P C -0.620 176.591 177.300 -0.149 0.000 1.193 331 P CA 0.162 63.131 63.100 -0.218 0.000 0.763 331 P CB 0.220 31.500 31.700 -0.699 0.000 0.810 332 N N 3.402 122.106 118.700 0.008 0.000 2.346 332 N HA 0.039 4.779 4.740 0.000 0.000 0.225 332 N C -0.011 175.517 175.510 0.030 0.000 1.144 332 N CA -0.111 52.937 53.050 -0.003 0.000 0.837 332 N CB -0.669 37.882 38.487 0.106 0.000 1.069 332 N HN 0.390 nan 8.380 nan 0.000 0.487 333 I N -4.180 116.366 120.570 -0.040 0.000 2.404 333 I HA 0.458 4.629 4.170 0.000 0.000 0.293 333 I C -1.796 174.292 176.117 -0.048 0.000 0.992 333 I CA -2.459 58.834 61.300 -0.013 0.000 1.149 333 I CB 1.942 39.878 38.000 -0.107 0.000 1.315 333 I HN -0.356 nan 8.210 nan 0.000 0.446 334 P HA -0.285 nan 4.420 nan 0.000 0.226 334 P C 1.109 178.397 177.300 -0.020 0.000 1.154 334 P CA 1.848 64.940 63.100 -0.013 0.000 0.901 334 P CB 0.067 31.767 31.700 -0.001 0.000 0.788 335 Q N -2.586 117.180 119.800 -0.057 0.000 2.436 335 Q HA -0.020 4.320 4.340 0.000 0.000 0.209 335 Q C 1.974 178.064 176.000 0.151 0.000 0.965 335 Q CA 0.783 56.581 55.803 -0.009 0.000 0.910 335 Q CB -0.755 27.884 28.738 -0.167 0.000 0.980 335 Q HN 0.213 nan 8.270 nan 0.000 0.491 336 M N 0.042 119.698 119.600 0.093 0.000 2.374 336 M HA -0.108 4.372 4.480 0.000 0.000 0.264 336 M C 1.630 177.877 176.300 -0.089 0.000 1.067 336 M CA 1.416 56.708 55.300 -0.013 0.000 1.103 336 M CB -0.177 32.303 32.600 -0.200 0.000 1.402 336 M HN 0.237 nan 8.290 nan 0.000 0.444 337 S N -0.635 115.102 115.700 0.061 0.000 2.436 337 S HA 0.088 4.558 4.470 0.000 0.000 0.228 337 S C 2.087 176.743 174.600 0.093 0.000 1.014 337 S CA 0.662 58.958 58.200 0.161 0.000 0.950 337 S CB -0.874 62.374 63.200 0.081 0.000 0.784 337 S HN 0.508 nan 8.310 nan 0.000 0.504 338 A N 1.333 124.189 122.820 0.060 0.000 1.930 338 A HA 0.094 4.415 4.320 0.000 0.000 0.217 338 A C 1.889 179.553 177.584 0.134 0.000 1.175 338 A CA 1.217 53.302 52.037 0.079 0.000 0.627 338 A CB -1.098 17.958 19.000 0.093 0.000 0.815 338 A HN 0.574 nan 8.150 nan 0.000 0.443 339 F N -0.705 119.191 119.950 -0.090 0.000 2.069 339 F HA -0.251 4.277 4.527 0.000 0.000 0.298 339 F C 2.097 177.798 175.800 -0.165 0.000 1.113 339 F CA 2.066 59.899 58.000 -0.278 0.000 1.214 339 F CB -0.393 38.200 39.000 -0.679 0.000 0.978 339 F HN 0.432 nan 8.300 nan 0.000 0.474 340 W N -1.464 119.906 121.300 0.116 0.000 2.338 340 W HA -0.257 4.403 4.660 0.000 0.000 0.304 340 W C 2.379 178.931 176.519 0.055 0.000 1.212 340 W CA 0.844 58.214 57.345 0.042 0.000 1.264 340 W CB -0.827 28.697 29.460 0.107 0.000 1.142 340 W HN 0.041 nan 8.180 nan 0.000 0.512 341 Y N 0.282 120.681 120.300 0.164 0.000 2.114 341 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 341 Y C 2.438 178.343 175.900 0.007 0.000 1.143 341 Y CA 1.592 59.741 58.100 0.081 0.000 1.135 341 Y CB -1.309 37.194 38.460 0.071 0.000 0.980 341 Y HN -0.076 nan 8.280 nan 0.000 0.499 342 A N -0.820 122.072 122.820 0.119 0.000 1.858 342 A HA -0.153 4.167 4.320 0.000 0.000 0.216 342 A C 2.429 179.957 177.584 -0.093 0.000 1.190 342 A CA 2.122 54.154 52.037 -0.008 0.000 0.617 342 A CB -1.271 17.695 19.000 -0.055 0.000 0.827 342 A HN 0.230 nan 8.150 nan 0.000 0.443 343 V N 0.262 120.033 119.914 -0.239 0.000 2.515 343 V HA -0.233 3.887 4.120 0.000 0.000 0.250 343 V C 2.624 178.693 176.094 -0.042 0.000 1.058 343 V CA 2.145 64.295 62.300 -0.249 0.000 1.064 343 V CB -0.896 30.577 31.823 -0.584 0.000 0.675 343 V HN 0.672 nan 8.190 nan 0.000 0.461 344 R N 0.119 120.628 120.500 0.015 0.000 2.080 344 R HA -0.192 4.148 4.340 0.000 0.000 0.236 344 R C 2.314 178.615 176.300 0.002 0.000 1.137 344 R CA 2.327 58.452 56.100 0.042 0.000 0.943 344 R CB -0.558 29.758 30.300 0.026 0.000 0.846 344 R HN 0.488 nan 8.270 nan 0.000 0.431 345 T N 0.739 115.277 114.554 -0.027 0.000 2.821 345 T HA -0.042 4.308 4.350 0.000 0.000 0.267 345 T C 1.806 176.497 174.700 -0.016 0.000 1.046 345 T CA 1.120 63.201 62.100 -0.031 0.000 1.139 345 T CB -0.289 68.556 68.868 -0.039 0.000 0.871 345 T HN 0.486 nan 8.240 nan 0.000 0.454 346 A N 1.175 123.984 122.820 -0.017 0.000 1.873 346 A HA -0.131 4.189 4.320 0.000 0.000 0.218 346 A C 2.567 180.154 177.584 0.006 0.000 1.193 346 A CA 1.938 53.969 52.037 -0.010 0.000 0.629 346 A CB -1.130 17.857 19.000 -0.022 0.000 0.826 346 A HN 0.369 nan 8.150 nan 0.000 0.447 347 V N -0.424 119.504 119.914 0.023 0.000 2.323 347 V HA -0.208 3.912 4.120 0.000 0.000 0.244 347 V C 2.384 178.489 176.094 0.019 0.000 1.041 347 V CA 1.816 64.139 62.300 0.038 0.000 1.025 347 V CB -0.825 31.049 31.823 0.084 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 0.013 0.000 2.145 348 I HA -0.269 3.901 4.170 0.000 0.000 0.244 348 I C 2.255 178.367 176.117 -0.009 0.000 1.075 348 I CA 1.761 63.059 61.300 -0.003 0.000 1.332 348 I CB -0.847 37.146 38.000 -0.012 0.000 1.033 348 I HN 0.316 nan 8.210 nan 0.000 0.410 349 N N 0.481 119.176 118.700 -0.008 0.000 2.120 349 N HA -0.123 4.618 4.740 0.000 0.000 0.188 349 N C 1.908 177.413 175.510 -0.008 0.000 1.024 349 N CA 1.646 54.690 53.050 -0.009 0.000 0.852 349 N CB -0.597 37.885 38.487 -0.008 0.000 1.003 349 N HN 0.434 nan 8.380 nan 0.000 0.424 350 A N 0.499 123.316 122.820 -0.004 0.000 1.933 350 A HA 0.030 4.350 4.320 0.000 0.000 0.218 350 A C 2.269 179.847 177.584 -0.010 0.000 1.175 350 A CA 1.966 54.001 52.037 -0.004 0.000 0.628 350 A CB -0.808 18.192 19.000 0.001 0.000 0.814 350 A HN 0.330 nan 8.150 nan 0.000 0.444 351 A N 0.026 122.839 122.820 -0.012 0.000 1.898 351 A HA 0.020 4.340 4.320 0.000 0.000 0.214 351 A C 2.333 179.903 177.584 -0.023 0.000 1.183 351 A CA 1.851 53.876 52.037 -0.020 0.000 0.622 351 A CB -0.746 18.240 19.000 -0.023 0.000 0.824 351 A HN 0.954 nan 8.150 nan 0.000 0.444 352 S N -2.002 113.686 115.700 -0.020 0.000 2.603 352 S HA 0.372 4.842 4.470 0.000 0.000 0.220 352 S C 1.468 176.057 174.600 -0.019 0.000 0.967 352 S CA 1.074 59.261 58.200 -0.021 0.000 0.920 352 S CB -0.113 63.076 63.200 -0.020 0.000 0.773 352 S HN 1.837 nan 8.310 nan 0.000 0.529 353 G N 2.136 110.926 108.800 -0.017 0.000 2.268 353 G HA2 -0.369 3.591 3.960 0.000 0.000 0.240 353 G HA3 -0.369 3.591 3.960 0.000 0.000 0.240 353 G C 0.908 175.801 174.900 -0.012 0.000 1.010 353 G CA 0.294 45.385 45.100 -0.015 0.000 0.618 353 G HN 0.516 nan 8.290 nan 0.000 0.516 354 R N 0.588 121.081 120.500 -0.012 0.000 2.226 354 R HA -0.025 4.316 4.340 0.000 0.000 0.246 354 R C 0.850 177.146 176.300 -0.007 0.000 1.161 354 R CA 1.972 58.066 56.100 -0.009 0.000 0.997 354 R CB -0.072 30.221 30.300 -0.010 0.000 0.870 354 R HN 0.577 nan 8.270 nan 0.000 0.465 355 Q N -0.927 118.870 119.800 -0.007 0.000 2.435 355 Q HA 0.144 4.484 4.340 0.000 0.000 0.282 355 Q C -1.107 174.891 176.000 -0.004 0.000 1.020 355 Q CA -0.550 55.251 55.803 -0.004 0.000 0.820 355 Q CB 2.348 31.085 28.738 -0.003 0.000 1.436 355 Q HN 0.193 nan 8.270 nan 0.000 0.395 356 T N -2.245 112.308 114.554 -0.001 0.000 2.860 356 T HA 0.145 4.495 4.350 0.000 0.000 0.299 356 T C 1.375 176.076 174.700 0.001 0.000 1.045 356 T CA -0.537 61.563 62.100 -0.000 0.000 1.071 356 T CB 0.648 69.518 68.868 0.002 0.000 0.985 356 T HN 0.340 nan 8.240 nan 0.000 0.537 357 V N 1.772 121.687 119.914 0.002 0.000 2.250 357 V HA -0.220 3.900 4.120 0.000 0.000 0.250 357 V C 2.694 178.791 176.094 0.005 0.000 1.060 357 V CA 2.389 64.691 62.300 0.003 0.000 1.030 357 V CB -0.807 31.019 31.823 0.006 0.000 0.643 357 V HN 0.954 nan 8.190 nan 0.000 0.445 358 D N -0.160 120.244 120.400 0.007 0.000 2.116 358 D HA -0.215 4.425 4.640 0.000 0.000 0.193 358 D C 2.220 178.525 176.300 0.007 0.000 0.998 358 D CA 1.999 56.004 54.000 0.009 0.000 0.836 358 D CB -0.187 40.620 40.800 0.010 0.000 0.951 358 D HN 0.804 nan 8.370 nan 0.000 0.449 359 E N 0.937 121.141 120.200 0.006 0.000 2.107 359 E HA -0.046 4.304 4.350 0.000 0.000 0.191 359 E C 2.202 178.804 176.600 0.005 0.000 0.982 359 E CA 0.954 57.358 56.400 0.006 0.000 0.809 359 E CB -0.224 29.479 29.700 0.005 0.000 0.756 359 E HN 0.140 nan 8.360 nan 0.000 0.459 360 A N 2.054 124.875 122.820 0.003 0.000 1.908 360 A HA -0.143 4.177 4.320 0.000 0.000 0.218 360 A C 2.309 179.893 177.584 0.000 0.000 1.181 360 A CA 1.356 53.393 52.037 0.001 0.000 0.627 360 A CB -0.685 18.316 19.000 0.001 0.000 0.818 360 A HN 0.252 nan 8.150 nan 0.000 0.445 361 L N -1.268 119.957 121.223 0.003 0.000 2.162 361 L HA -0.064 4.276 4.340 0.000 0.000 0.205 361 L C 2.605 179.477 176.870 0.004 0.000 1.086 361 L CA 1.234 56.075 54.840 0.003 0.000 0.778 361 L CB -0.364 41.698 42.059 0.005 0.000 0.928 361 L HN 0.415 nan 8.230 nan 0.000 0.446 362 K N 0.346 120.750 120.400 0.007 0.000 2.097 362 K HA -0.201 4.119 4.320 0.000 0.000 0.206 362 K C 1.425 178.032 176.600 0.012 0.000 1.049 362 K CA 1.596 57.890 56.287 0.011 0.000 0.933 362 K CB 0.049 32.557 32.500 0.012 0.000 0.717 362 K HN 0.250 nan 8.250 nan 0.000 0.442 363 D N 0.420 120.825 120.400 0.008 0.000 2.219 363 D HA -0.099 4.541 4.640 0.000 0.000 0.205 363 D C 1.686 177.990 176.300 0.007 0.000 0.970 363 D CA 0.949 54.955 54.000 0.009 0.000 0.851 363 D CB -0.111 40.693 40.800 0.007 0.000 0.943 363 D HN 0.284 nan 8.370 nan 0.000 0.488 364 A N 0.782 123.600 122.820 -0.004 0.000 1.917 364 A HA -0.297 4.023 4.320 0.000 0.000 0.219 364 A C 2.169 179.756 177.584 0.004 0.000 1.182 364 A CA 1.849 53.873 52.037 -0.021 0.000 0.633 364 A CB -0.668 18.301 19.000 -0.052 0.000 0.819 364 A HN 0.123 nan 8.150 nan 0.000 0.448 365 Q N -0.859 118.951 119.800 0.018 0.000 2.096 365 Q HA -0.127 4.214 4.340 0.000 0.000 0.204 365 Q C 2.148 178.176 176.000 0.046 0.000 0.982 365 Q CA 2.461 58.287 55.803 0.039 0.000 0.850 365 Q CB -0.600 28.160 28.738 0.037 0.000 0.901 365 Q HN 0.653 nan 8.270 nan 0.000 0.422 366 T N -0.529 114.046 114.554 0.035 0.000 2.770 366 T HA 0.011 4.361 4.350 0.000 0.000 0.258 366 T C 1.665 176.389 174.700 0.041 0.000 1.039 366 T CA 0.862 62.984 62.100 0.037 0.000 1.143 366 T CB -0.053 68.833 68.868 0.029 0.000 0.866 366 T HN 0.218 nan 8.240 nan 0.000 0.428 367 R N 0.552 121.073 120.500 0.035 0.000 2.115 367 R HA 0.155 4.495 4.340 0.000 0.000 0.230 367 R C 2.342 178.675 176.300 0.055 0.000 1.111 367 R CA 0.719 56.844 56.100 0.041 0.000 0.976 367 R CB -0.427 29.891 30.300 0.030 0.000 0.870 367 R HN 0.354 nan 8.270 nan 0.000 0.445 368 I N 1.587 122.188 120.570 0.052 0.000 3.010 368 I HA -0.180 3.991 4.170 0.000 0.000 0.271 368 I C 0.998 177.171 176.117 0.093 0.000 1.293 368 I CA 1.469 62.813 61.300 0.074 0.000 1.452 368 I CB 0.050 38.100 38.000 0.083 0.000 1.082 368 I HN 0.233 nan 8.210 nan 0.000 0.484 369 T N -4.223 110.376 114.554 0.075 0.000 3.111 369 T HA 0.360 4.710 4.350 0.000 0.000 0.284 369 T C 1.508 176.239 174.700 0.052 0.000 0.983 369 T CA 0.299 62.439 62.100 0.067 0.000 0.900 369 T CB 0.377 69.285 68.868 0.067 0.000 1.132 369 T HN 0.135 nan 8.240 nan 0.000 0.531 370 A N 1.825 124.677 122.820 0.053 0.000 1.933 370 A HA 0.347 4.667 4.320 0.000 0.000 0.218 370 A C 2.714 180.324 177.584 0.043 0.000 1.175 370 A CA 1.774 53.839 52.037 0.047 0.000 0.628 370 A CB -1.377 17.653 19.000 0.050 0.000 0.814 370 A HN 0.832 nan 8.150 nan 0.000 0.444 371 A N 0.893 123.740 122.820 0.045 0.000 1.884 371 A HA -0.267 4.053 4.320 0.000 0.000 0.219 371 A C 2.211 179.810 177.584 0.024 0.000 1.197 371 A CA 2.573 54.628 52.037 0.031 0.000 0.637 371 A CB -0.514 18.496 19.000 0.017 0.000 0.827 371 A HN 0.749 nan 8.150 nan 0.000 0.450 372 R N -1.134 119.382 120.500 0.027 0.000 2.140 372 R HA 0.032 4.372 4.340 0.000 0.000 0.213 372 R C 1.225 177.540 176.300 0.024 0.000 1.059 372 R CA 1.317 57.430 56.100 0.022 0.000 1.000 372 R CB -0.454 29.859 30.300 0.022 0.000 0.910 372 R HN 0.329 nan 8.270 nan 0.000 0.455 373 D N 0.935 121.352 120.400 0.028 0.000 2.117 373 D HA -0.083 4.558 4.640 0.000 0.000 0.197 373 D C 1.969 178.284 176.300 0.024 0.000 0.987 373 D CA 1.806 55.822 54.000 0.027 0.000 0.829 373 D CB -0.542 40.276 40.800 0.030 0.000 0.961 373 D HN 0.489 nan 8.370 nan 0.000 0.460 374 G N 1.248 110.064 108.800 0.025 0.000 2.421 374 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 374 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 374 G C 1.616 176.528 174.900 0.021 0.000 1.171 374 G CA 0.590 45.703 45.100 0.023 0.000 0.775 374 G HN 0.232 nan 8.290 nan 0.000 0.543 375 L N 0.562 121.797 121.223 0.020 0.000 2.079 375 L HA 0.023 4.363 4.340 0.000 0.000 0.210 375 L C 2.727 179.607 176.870 0.017 0.000 1.081 375 L CA 1.973 56.824 54.840 0.017 0.000 0.752 375 L CB -0.559 41.508 42.059 0.014 0.000 0.896 375 L HN 0.192 nan 8.230 nan 0.000 0.433 376 R N -0.928 119.583 120.500 0.018 0.000 2.081 376 R HA -0.078 4.262 4.340 0.000 0.000 0.235 376 R C 2.256 178.567 176.300 0.019 0.000 1.131 376 R CA 1.348 57.458 56.100 0.018 0.000 0.960 376 R CB -0.425 29.886 30.300 0.019 0.000 0.856 376 R HN 0.528 nan 8.270 nan 0.000 0.436 377 A N 0.163 122.995 122.820 0.020 0.000 1.930 377 A HA -0.011 4.309 4.320 0.000 0.000 0.217 377 A C 1.187 178.783 177.584 0.020 0.000 1.175 377 A CA 0.781 52.829 52.037 0.019 0.000 0.627 377 A CB -0.402 18.609 19.000 0.019 0.000 0.815 377 A HN 0.133 nan 8.150 nan 0.000 0.443 381 A N 1.695 124.533 122.820 0.030 0.000 1.978 381 A HA -0.164 4.156 4.320 0.000 0.000 0.220 381 A C 1.950 179.555 177.584 0.034 0.000 1.170 381 A CA 1.713 53.766 52.037 0.027 0.000 0.636 381 A CB -0.470 18.542 19.000 0.019 0.000 0.810 381 A HN 0.104 nan 8.150 nan 0.000 0.448 382 R N -0.378 120.149 120.500 0.046 0.000 2.083 382 R HA -0.165 4.175 4.340 0.000 0.000 0.237 382 R C 1.842 178.228 176.300 0.143 0.000 1.137 382 R CA 1.748 57.891 56.100 0.071 0.000 0.951 382 R CB -0.268 30.081 30.300 0.082 0.000 0.851 382 R HN 0.563 nan 8.270 nan 0.000 0.434 383 N N -0.022 118.754 118.700 0.127 0.000 2.106 383 N HA -0.124 4.616 4.740 0.000 0.000 0.188 383 N C 1.857 177.440 175.510 0.121 0.000 1.029 383 N CA 1.064 54.200 53.050 0.144 0.000 0.848 383 N CB -0.420 38.107 38.487 0.066 0.000 1.007 383 N HN 0.010 nan 8.380 nan 0.000 0.423 384 V N 1.779 121.735 119.914 0.070 0.000 2.370 384 V HA -0.275 3.845 4.120 0.000 0.000 0.252 384 V C 2.570 178.689 176.094 0.042 0.000 1.068 384 V CA 2.324 64.653 62.300 0.049 0.000 1.061 384 V CB -1.144 30.698 31.823 0.031 0.000 0.656 384 V HN 0.583 nan 8.190 nan 0.000 0.455 385 T N -3.321 111.250 114.554 0.028 0.000 2.857 385 T HA -0.223 4.128 4.350 0.000 0.000 0.266 385 T C 1.807 176.489 174.700 -0.031 0.000 1.048 385 T CA 1.370 63.457 62.100 -0.021 0.000 1.139 385 T CB -0.541 68.283 68.868 -0.074 0.000 0.874 385 T HN 0.555 nan 8.240 nan 0.000 0.455 386 H N 0.894 119.968 119.070 0.006 0.000 2.319 386 H HA -0.031 4.526 4.556 0.000 0.000 0.297 386 H C 2.343 177.675 175.328 0.006 0.000 1.097 386 H CA 1.906 57.958 56.048 0.006 0.000 1.285 386 H CB -0.386 29.379 29.762 0.005 0.000 1.368 386 H HN 0.320 nan 8.280 nan 0.000 0.495 387 L N 1.177 122.478 121.223 0.129 0.000 2.017 387 L HA -0.109 4.231 4.340 0.000 0.000 0.208 387 L C 2.442 179.341 176.870 0.047 0.000 1.073 387 L CA 1.365 56.248 54.840 0.072 0.000 0.745 387 L CB -0.915 41.176 42.059 0.052 0.000 0.894 387 L HN 0.229 nan 8.230 nan 0.000 0.432 388 L N -1.231 120.013 121.223 0.036 0.000 2.291 388 L HA -0.150 4.190 4.340 0.000 0.000 0.214 388 L C 2.393 179.273 176.870 0.016 0.000 1.120 388 L CA 1.215 56.068 54.840 0.021 0.000 0.799 388 L CB -0.253 41.815 42.059 0.014 0.000 0.925 388 L HN 0.489 nan 8.230 nan 0.000 0.446 389 Q N -0.834 118.973 119.800 0.012 0.000 2.123 389 Q HA -0.184 4.156 4.340 0.000 0.000 0.199 389 Q C 2.236 178.251 176.000 0.025 0.000 0.966 389 Q CA 1.342 57.149 55.803 0.008 0.000 0.845 389 Q CB 0.095 28.823 28.738 -0.017 0.000 0.907 389 Q HN 0.578 nan 8.270 nan 0.000 0.439 390 Q N 0.362 120.184 119.800 0.037 0.000 2.050 390 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 390 Q C 1.827 177.843 176.000 0.027 0.000 0.980 390 Q CA 1.514 57.338 55.803 0.035 0.000 0.840 390 Q CB -0.130 28.632 28.738 0.039 0.000 0.898 390 Q HN 0.513 nan 8.270 nan 0.000 0.424 391 E N 0.539 120.754 120.200 0.025 0.000 2.160 391 E HA -0.143 4.207 4.350 0.000 0.000 0.195 391 E C 2.160 178.776 176.600 0.026 0.000 0.991 391 E CA 0.616 57.029 56.400 0.020 0.000 0.810 391 E CB -0.077 29.634 29.700 0.018 0.000 0.742 391 E HN 0.267 nan 8.360 nan 0.000 0.466 392 L N 0.431 121.672 121.223 0.030 0.000 2.056 392 L HA -0.168 4.173 4.340 0.000 0.000 0.207 392 L C 2.484 179.381 176.870 0.045 0.000 1.078 392 L CA 1.205 56.069 54.840 0.040 0.000 0.749 392 L CB -0.669 41.409 42.059 0.032 0.000 0.901 392 L HN 0.206 nan 8.230 nan 0.000 0.433 393 T N -0.852 113.723 114.554 0.035 0.000 2.635 393 T HA -0.267 4.083 4.350 0.000 0.000 0.267 393 T C 1.737 176.457 174.700 0.034 0.000 1.040 393 T CA 1.745 63.866 62.100 0.034 0.000 1.156 393 T CB -0.189 68.695 68.868 0.028 0.000 0.863 393 T HN 0.222 nan 8.240 nan 0.000 0.430 394 E N 1.224 121.438 120.200 0.023 0.000 2.070 394 E HA -0.126 4.225 4.350 0.000 0.000 0.197 394 E C 2.248 178.850 176.600 0.004 0.000 1.004 394 E CA 1.486 57.892 56.400 0.009 0.000 0.805 394 E CB -0.591 29.110 29.700 0.001 0.000 0.744 394 E HN 0.471 nan 8.360 nan 0.000 0.451 395 A N 0.264 123.096 122.820 0.020 0.000 1.902 395 A HA -0.270 4.050 4.320 0.000 0.000 0.217 395 A C 2.221 179.877 177.584 0.118 0.000 1.181 395 A CA 1.871 53.925 52.037 0.027 0.000 0.623 395 A CB -0.777 18.276 19.000 0.089 0.000 0.818 395 A HN 0.421 nan 8.150 nan 0.000 0.443 396 Q N 0.391 120.274 119.800 0.138 0.000 2.029 396 Q HA -0.277 4.063 4.340 0.000 0.000 0.209 396 Q C 2.031 178.110 176.000 0.133 0.000 0.999 396 Q CA 2.567 58.465 55.803 0.158 0.000 0.857 396 Q CB -0.230 28.562 28.738 0.090 0.000 0.926 396 Q HN 0.791 nan 8.270 nan 0.000 0.415 397 K N -1.223 119.219 120.400 0.069 0.000 2.217 397 K HA -0.018 4.303 4.320 0.000 0.000 0.202 397 K C 2.005 178.618 176.600 0.021 0.000 1.051 397 K CA 1.151 57.465 56.287 0.046 0.000 0.952 397 K CB -0.416 32.099 32.500 0.025 0.000 0.736 397 K HN 0.286 nan 8.250 nan 0.000 0.453 398 G N 1.365 110.149 108.800 -0.026 0.000 2.469 398 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 398 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 398 G C 1.062 175.868 174.900 -0.156 0.000 1.150 398 G CA 0.632 45.652 45.100 -0.132 0.000 0.763 398 G HN 0.223 nan 8.290 nan 0.000 0.561 399 F N 0.574 120.524 119.950 0.000 0.000 2.293 399 F HA 0.103 4.630 4.527 0.000 0.000 0.297 399 F C 3.030 178.829 175.800 -0.000 0.000 1.089 399 F CA 1.138 59.137 58.000 -0.001 0.000 1.377 399 F CB -0.247 38.752 39.000 -0.001 0.000 1.051 399 F HN 0.149 nan 8.300 nan 0.000 0.511 400 Q N -0.061 119.846 119.800 0.179 0.000 2.119 400 Q HA -0.169 4.171 4.340 0.000 0.000 0.201 400 Q C 1.696 177.737 176.000 0.068 0.000 0.972 400 Q CA 1.503 57.368 55.803 0.104 0.000 0.847 400 Q CB -0.182 28.600 28.738 0.074 0.000 0.903 400 Q HN 0.247 nan 8.270 nan 0.000 0.433 401 D N -0.126 120.302 120.400 0.046 0.000 2.088 401 D HA -0.155 4.485 4.640 0.000 0.000 0.191 401 D C 1.893 178.205 176.300 0.020 0.000 0.992 401 D CA 1.096 55.108 54.000 0.019 0.000 0.831 401 D CB -0.362 40.434 40.800 -0.007 0.000 0.973 401 D HN 0.004 nan 8.370 nan 0.000 0.447 402 V N 0.751 120.675 119.914 0.016 0.000 2.392 402 V HA -0.227 3.893 4.120 0.000 0.000 0.249 402 V C 2.368 178.489 176.094 0.045 0.000 1.059 402 V CA 1.754 64.065 62.300 0.018 0.000 1.051 402 V CB -0.349 31.476 31.823 0.003 0.000 0.658 402 V HN 0.253 nan 8.190 nan 0.000 0.455 403 E N -0.442 119.802 120.200 0.073 0.000 2.106 403 E HA -0.182 4.168 4.350 0.000 0.000 0.192 403 E C 2.267 178.887 176.600 0.034 0.000 0.984 403 E CA 1.166 57.601 56.400 0.059 0.000 0.806 403 E CB -0.143 29.600 29.700 0.071 0.000 0.750 403 E HN 0.607 nan 8.360 nan 0.000 0.458 404 A N 1.524 124.364 122.820 0.035 0.000 1.873 404 A HA -0.217 4.104 4.320 0.000 0.000 0.215 404 A C 2.081 179.677 177.584 0.020 0.000 1.186 404 A CA 1.575 53.629 52.037 0.029 0.000 0.616 404 A CB -0.543 18.475 19.000 0.030 0.000 0.823 404 A HN 0.420 nan 8.150 nan 0.000 0.442 405 Q N -0.746 119.063 119.800 0.014 0.000 2.472 405 Q HA 0.208 4.548 4.340 0.000 0.000 0.208 405 Q C 1.760 177.757 176.000 -0.006 0.000 0.958 405 Q CA 0.908 56.715 55.803 0.006 0.000 0.932 405 Q CB -0.302 28.438 28.738 0.003 0.000 1.007 405 Q HN 0.506 nan 8.270 nan 0.000 0.508 406 A N 1.859 124.673 122.820 -0.010 0.000 1.872 406 A HA 0.094 4.414 4.320 0.000 0.000 0.214 406 A C 2.456 179.995 177.584 -0.076 0.000 1.187 406 A CA 1.377 53.395 52.037 -0.031 0.000 0.614 406 A CB -0.864 18.125 19.000 -0.019 0.000 0.826 406 A HN 0.494 nan 8.150 nan 0.000 0.442 407 A N -0.638 122.135 122.820 -0.078 0.000 1.873 407 A HA -0.181 4.139 4.320 0.000 0.000 0.218 407 A C 2.315 179.810 177.584 -0.150 0.000 1.193 407 A CA 2.620 54.557 52.037 -0.166 0.000 0.629 407 A CB -1.561 17.421 19.000 -0.030 0.000 0.826 407 A HN 0.431 nan 8.150 nan 0.000 0.447 408 T N 0.243 114.797 114.554 0.001 0.000 2.699 408 T HA -0.102 4.248 4.350 0.000 0.000 0.268 408 T C 2.186 176.892 174.700 0.010 0.000 1.036 408 T CA 1.897 64.027 62.100 0.049 0.000 1.147 408 T CB -0.543 68.351 68.868 0.043 0.000 0.862 408 T HN 0.658 nan 8.240 nan 0.000 0.446 409 A N 2.427 125.232 122.820 -0.025 0.000 1.877 409 A HA -0.177 4.143 4.320 0.000 0.000 0.216 409 A C 2.286 179.842 177.584 -0.046 0.000 1.186 409 A CA 1.629 53.651 52.037 -0.026 0.000 0.620 409 A CB -0.692 18.292 19.000 -0.026 0.000 0.822 409 A HN 0.410 nan 8.150 nan 0.000 0.443 410 N N -0.375 118.254 118.700 -0.119 0.000 2.069 410 N HA -0.171 4.569 4.740 0.000 0.000 0.191 410 N C 1.558 177.011 175.510 -0.094 0.000 1.031 410 N CA 1.919 54.879 53.050 -0.150 0.000 0.852 410 N CB -0.724 37.608 38.487 -0.259 0.000 1.018 410 N HN 0.802 nan 8.380 nan 0.000 0.423 411 H N -0.376 118.697 119.070 0.005 0.000 2.357 411 H HA 0.029 4.585 4.556 0.000 0.000 0.301 411 H C 1.863 177.193 175.328 0.004 0.000 1.082 411 H CA 1.431 57.482 56.048 0.005 0.000 1.342 411 H CB -0.049 29.716 29.762 0.005 0.000 1.389 411 H HN 0.124 nan 8.280 nan 0.000 0.511 412 T N 0.951 115.573 114.554 0.113 0.000 2.788 412 T HA -0.084 4.266 4.350 0.000 0.000 0.268 412 T C 1.271 175.997 174.700 0.043 0.000 1.044 412 T CA 0.436 62.574 62.100 0.064 0.000 1.139 412 T CB -0.209 68.683 68.868 0.040 0.000 0.867 412 T HN -0.020 nan 8.240 nan 0.000 0.454 419 S N 0.252 115.957 115.700 0.008 0.000 2.383 419 S HA -0.132 4.338 4.470 0.000 0.000 0.229 419 S C 1.823 176.427 174.600 0.006 0.000 1.030 419 S CA 1.724 59.928 58.200 0.006 0.000 1.002 419 S CB -0.325 62.880 63.200 0.007 0.000 0.829 419 S HN 0.543 nan 8.310 nan 0.000 0.467 420 L N 2.147 123.373 121.223 0.006 0.000 2.079 420 L HA -0.124 4.217 4.340 0.000 0.000 0.210 420 L C 1.588 178.461 176.870 0.005 0.000 1.081 420 L CA 1.847 56.690 54.840 0.006 0.000 0.752 420 L CB -0.758 41.304 42.059 0.006 0.000 0.896 420 L HN 0.173 nan 8.230 nan 0.000 0.433 421 D N -0.754 119.649 120.400 0.005 0.000 2.137 421 D HA -0.047 4.593 4.640 0.000 0.000 0.202 421 D C 2.151 178.454 176.300 0.004 0.000 0.970 421 D CA 1.277 55.280 54.000 0.004 0.000 0.837 421 D CB -0.053 40.750 40.800 0.005 0.000 0.981 421 D HN 0.405 nan 8.370 nan 0.000 0.475 422 A N 1.151 123.973 122.820 0.004 0.000 1.849 422 A HA -0.194 4.126 4.320 0.000 0.000 0.217 422 A C 1.380 178.966 177.584 0.003 0.000 1.202 422 A CA 1.423 53.462 52.037 0.003 0.000 0.629 422 A CB -0.577 18.425 19.000 0.003 0.000 0.834 422 A HN 0.163 nan 8.150 nan 0.000 0.447 423 E N -0.529 119.673 120.200 0.003 0.000 1.893 423 E HA 0.428 4.778 4.350 0.000 0.000 0.269 423 E C 0.087 176.689 176.600 0.003 0.000 1.129 423 E CA 0.434 56.836 56.400 0.003 0.000 0.904 423 E CB 0.229 29.930 29.700 0.003 0.000 1.077 423 E HN 0.449 nan 8.360 nan 0.000 0.407 424 K N 2.279 122.680 120.400 0.003 0.000 1.531 424 K HA -0.039 4.281 4.320 0.000 0.000 0.116 424 K C 1.325 177.927 176.600 0.003 0.000 2.527 424 K CA 0.671 56.960 56.287 0.003 0.000 1.110 424 K CB -1.362 31.140 32.500 0.003 0.000 2.807 424 K HN 0.254 nan 8.250 nan 0.000 0.340 425 A N 1.262 124.084 122.820 0.003 0.000 1.872 425 A HA -0.110 4.210 4.320 0.000 0.000 0.214 425 A C 1.862 179.447 177.584 0.003 0.000 1.187 425 A CA 1.881 53.920 52.037 0.003 0.000 0.614 425 A CB -0.475 18.526 19.000 0.003 0.000 0.826 425 A HN 0.412 nan 8.150 nan 0.000 0.442 426 Q N -0.182 119.620 119.800 0.003 0.000 2.135 426 Q HA -0.065 4.275 4.340 0.000 0.000 0.204 426 Q C 2.052 178.054 176.000 0.002 0.000 0.981 426 Q CA 1.761 57.565 55.803 0.002 0.000 0.856 426 Q CB -0.704 28.035 28.738 0.002 0.000 0.902 426 Q HN 0.667 nan 8.270 nan 0.000 0.425 427 G N 0.056 108.857 108.800 0.003 0.000 2.587 427 G HA2 -0.316 3.644 3.960 0.000 0.000 0.217 427 G HA3 -0.316 3.644 3.960 0.000 0.000 0.217 427 G C 1.228 176.129 174.900 0.003 0.000 1.240 427 G CA 0.866 45.967 45.100 0.002 0.000 0.794 427 G HN 0.258 nan 8.290 nan 0.000 0.580 428 Q N 0.291 120.092 119.800 0.003 0.000 2.226 428 Q HA -0.081 4.260 4.340 0.000 0.000 0.204 428 Q C 2.400 178.402 176.000 0.003 0.000 0.975 428 Q CA 1.486 57.291 55.803 0.003 0.000 0.866 428 Q CB -0.253 28.487 28.738 0.003 0.000 0.915 428 Q HN 0.726 nan 8.270 nan 0.000 0.440 429 K N 1.232 121.634 120.400 0.003 0.000 2.062 429 K HA -0.175 4.145 4.320 0.000 0.000 0.205 429 K C 2.060 178.662 176.600 0.004 0.000 1.051 429 K CA 1.438 57.727 56.287 0.003 0.000 0.941 429 K CB 0.015 32.517 32.500 0.003 0.000 0.719 429 K HN -0.072 nan 8.250 nan 0.000 0.440 430 K N 0.688 121.089 120.400 0.003 0.000 2.057 430 K HA -0.077 4.243 4.320 0.000 0.000 0.207 430 K C 1.788 178.390 176.600 0.003 0.000 1.049 430 K CA 1.391 57.680 56.287 0.003 0.000 0.931 430 K CB -0.186 32.316 32.500 0.003 0.000 0.714 430 K HN 0.053 nan 8.250 nan 0.000 0.440 431 V N 2.624 122.540 119.914 0.003 0.000 2.261 431 V HA -0.275 3.845 4.120 0.000 0.000 0.246 431 V C 2.421 178.518 176.094 0.004 0.000 1.047 431 V CA 2.329 64.631 62.300 0.003 0.000 1.015 431 V CB -0.697 31.128 31.823 0.003 0.000 0.642 431 V HN 0.643 nan 8.190 nan 0.000 0.446 432 E N 0.053 120.256 120.200 0.005 0.000 2.150 432 E HA -0.281 4.069 4.350 0.000 0.000 0.193 432 E C 1.953 178.558 176.600 0.007 0.000 0.985 432 E CA 1.589 57.993 56.400 0.006 0.000 0.814 432 E CB -0.364 29.340 29.700 0.006 0.000 0.752 432 E HN 0.698 nan 8.360 nan 0.000 0.466 433 E N 1.107 121.311 120.200 0.006 0.000 2.033 433 E HA -0.178 4.172 4.350 0.000 0.000 0.199 433 E C 2.264 178.869 176.600 0.008 0.000 1.011 433 E CA 1.685 58.089 56.400 0.007 0.000 0.815 433 E CB -0.141 29.562 29.700 0.006 0.000 0.755 433 E HN 0.284 nan 8.360 nan 0.000 0.451 434 L N 0.554 121.780 121.223 0.006 0.000 2.042 434 L HA -0.224 4.116 4.340 0.000 0.000 0.210 434 L C 2.467 179.341 176.870 0.006 0.000 1.076 434 L CA 1.246 56.089 54.840 0.006 0.000 0.749 434 L CB -0.312 41.750 42.059 0.004 0.000 0.893 434 L HN 0.189 nan 8.230 nan 0.000 0.432 435 E N -0.302 119.902 120.200 0.007 0.000 2.268 435 E HA -0.146 4.204 4.350 0.000 0.000 0.195 435 E C 2.112 178.720 176.600 0.012 0.000 0.995 435 E CA 0.747 57.152 56.400 0.007 0.000 0.836 435 E CB -0.035 29.668 29.700 0.006 0.000 0.763 435 E HN 0.523 nan 8.360 nan 0.000 0.491 436 G N 0.559 109.368 108.800 0.015 0.000 2.394 436 G HA2 -0.240 3.720 3.960 0.000 0.000 0.215 436 G HA3 -0.240 3.720 3.960 0.000 0.000 0.215 436 G C 1.264 176.179 174.900 0.026 0.000 1.165 436 G CA 0.350 45.463 45.100 0.022 0.000 0.784 436 G HN 0.211 nan 8.290 nan 0.000 0.535 437 E N -0.022 120.189 120.200 0.018 0.000 2.110 437 E HA -0.068 4.282 4.350 0.000 0.000 0.193 437 E C 2.459 179.070 176.600 0.019 0.000 0.988 437 E CA 0.487 56.898 56.400 0.018 0.000 0.804 437 E CB -0.122 29.585 29.700 0.012 0.000 0.745 437 E HN 0.477 nan 8.360 nan 0.000 0.458 438 I N 0.965 121.543 120.570 0.012 0.000 2.179 438 I HA -0.274 3.896 4.170 0.000 0.000 0.242 438 I C 2.940 179.059 176.117 0.004 0.000 1.088 438 I CA 1.626 62.928 61.300 0.004 0.000 1.357 438 I CB -0.634 37.364 38.000 -0.003 0.000 1.051 438 I HN 0.253 nan 8.210 nan 0.000 0.409 439 T N -2.377 112.188 114.554 0.019 0.000 2.788 439 T HA -0.206 4.144 4.350 0.000 0.000 0.268 439 T C 1.919 176.685 174.700 0.111 0.000 1.044 439 T CA 2.098 64.218 62.100 0.033 0.000 1.139 439 T CB -0.662 68.253 68.868 0.078 0.000 0.867 439 T HN 0.203 nan 8.240 nan 0.000 0.454 440 T N 1.370 115.987 114.554 0.106 0.000 2.708 440 T HA 0.110 4.460 4.350 0.000 0.000 0.266 440 T C 1.844 176.598 174.700 0.090 0.000 1.037 440 T CA 1.367 63.538 62.100 0.118 0.000 1.146 440 T CB -0.493 68.414 68.868 0.064 0.000 0.865 440 T HN 0.382 nan 8.240 nan 0.000 0.435 441 L N 0.960 122.209 121.223 0.043 0.000 2.056 441 L HA -0.080 4.260 4.340 0.000 0.000 0.207 441 L C 2.726 179.599 176.870 0.006 0.000 1.078 441 L CA 0.976 55.830 54.840 0.024 0.000 0.749 441 L CB -0.616 41.449 42.059 0.009 0.000 0.901 441 L HN 0.265 nan 8.230 nan 0.000 0.433 442 N N -0.040 118.641 118.700 -0.031 0.000 2.094 442 N HA -0.235 4.505 4.740 0.000 0.000 0.191 442 N C 1.787 177.222 175.510 -0.125 0.000 1.023 442 N CA 1.729 54.718 53.050 -0.102 0.000 0.857 442 N CB -0.174 38.208 38.487 -0.174 0.000 1.013 442 N HN 0.498 nan 8.380 nan 0.000 0.426 443 H N 0.330 119.400 119.070 0.000 0.000 2.428 443 H HA 0.089 4.645 4.556 0.000 0.000 0.296 443 H C 2.015 177.343 175.328 0.000 0.000 1.062 443 H CA 0.976 57.024 56.048 0.000 0.000 1.350 443 H CB 0.344 30.106 29.762 0.000 0.000 1.403 443 H HN 0.159 nan 8.280 nan 0.000 0.533 444 K N 0.441 120.905 120.400 0.107 0.000 2.025 444 K HA -0.130 4.190 4.320 0.000 0.000 0.207 444 K C 2.154 178.777 176.600 0.037 0.000 1.049 444 K CA 1.259 57.582 56.287 0.060 0.000 0.933 444 K CB -0.227 32.297 32.500 0.040 0.000 0.714 444 K HN 0.213 nan 8.250 nan 0.000 0.438 445 L N 1.433 122.668 121.223 0.021 0.000 2.046 445 L HA -0.243 4.097 4.340 0.000 0.000 0.208 445 L C 2.733 179.607 176.870 0.008 0.000 1.077 445 L CA 1.489 56.334 54.840 0.007 0.000 0.747 445 L CB -0.269 41.787 42.059 -0.006 0.000 0.896 445 L HN 0.237 nan 8.230 nan 0.000 0.432 446 Q N -0.422 119.382 119.800 0.006 0.000 2.112 446 Q HA -0.275 4.065 4.340 0.000 0.000 0.206 446 Q C 1.615 177.633 176.000 0.030 0.000 0.987 446 Q CA 2.284 58.095 55.803 0.013 0.000 0.858 446 Q CB -0.061 28.686 28.738 0.014 0.000 0.905 446 Q HN 0.595 nan 8.270 nan 0.000 0.420 447 D N -0.405 120.022 120.400 0.044 0.000 2.183 447 D HA -0.050 4.590 4.640 0.000 0.000 0.203 447 D C 1.565 177.879 176.300 0.023 0.000 0.969 447 D CA 1.153 55.176 54.000 0.038 0.000 0.842 447 D CB -0.100 40.726 40.800 0.043 0.000 0.957 447 D HN 0.388 nan 8.370 nan 0.000 0.484 448 A N 0.028 122.860 122.820 0.020 0.000 1.897 448 A HA -0.075 4.245 4.320 0.000 0.000 0.215 448 A C 2.374 179.964 177.584 0.010 0.000 1.181 448 A CA 1.354 53.398 52.037 0.013 0.000 0.620 448 A CB -0.521 18.485 19.000 0.011 0.000 0.821 448 A HN 0.129 nan 8.150 nan 0.000 0.443 449 S N -0.546 115.159 115.700 0.009 0.000 2.383 449 S HA 0.008 4.478 4.470 0.000 0.000 0.227 449 S C 2.156 176.760 174.600 0.007 0.000 1.026 449 S CA 1.123 59.327 58.200 0.006 0.000 0.981 449 S CB -0.309 62.892 63.200 0.003 0.000 0.818 449 S HN 0.741 nan 8.310 nan 0.000 0.472 450 A N 0.632 123.458 122.820 0.011 0.000 2.015 450 A HA -0.056 4.264 4.320 0.000 0.000 0.219 450 A C 1.926 179.516 177.584 0.009 0.000 1.163 450 A CA 1.505 53.548 52.037 0.011 0.000 0.646 450 A CB -0.423 18.587 19.000 0.016 0.000 0.806 450 A HN 0.626 nan 8.150 nan 0.000 0.448 451 E N 0.080 120.286 120.200 0.009 0.000 2.051 451 E HA -0.120 4.231 4.350 0.000 0.000 0.189 451 E C 2.056 178.659 176.600 0.006 0.000 0.979 451 E CA 1.498 57.902 56.400 0.007 0.000 0.803 451 E CB -0.193 29.512 29.700 0.007 0.000 0.761 451 E HN 0.486 nan 8.360 nan 0.000 0.451 452 V N -0.530 119.387 119.914 0.005 0.000 2.332 452 V HA -0.271 3.849 4.120 0.000 0.000 0.248 452 V C 1.860 177.956 176.094 0.003 0.000 1.055 452 V CA 2.206 64.508 62.300 0.004 0.000 1.038 452 V CB -0.795 31.030 31.823 0.003 0.000 0.651 452 V HN 0.206 nan 8.190 nan 0.000 0.450 453 E N 0.143 120.345 120.200 0.004 0.000 2.118 453 E HA -0.217 4.133 4.350 0.000 0.000 0.195 453 E C 2.446 179.048 176.600 0.003 0.000 0.992 453 E CA 1.574 57.976 56.400 0.003 0.000 0.804 453 E CB -0.179 29.524 29.700 0.004 0.000 0.741 453 E HN 0.607 nan 8.360 nan 0.000 0.458 454 R N 0.282 120.784 120.500 0.004 0.000 2.073 454 R HA -0.081 4.260 4.340 0.000 0.000 0.234 454 R C 2.427 178.729 176.300 0.003 0.000 1.134 454 R CA 1.080 57.183 56.100 0.004 0.000 0.952 454 R CB -0.152 30.151 30.300 0.004 0.000 0.850 454 R HN 0.161 nan 8.270 nan 0.000 0.433 455 L N -0.251 120.974 121.223 0.003 0.000 2.109 455 L HA -0.092 4.248 4.340 0.000 0.000 0.207 455 L C 2.478 179.349 176.870 0.002 0.000 1.086 455 L CA 1.165 56.007 54.840 0.003 0.000 0.760 455 L CB -0.369 41.692 42.059 0.003 0.000 0.910 455 L HN 0.174 nan 8.230 nan 0.000 0.437 456 R N -0.374 120.127 120.500 0.002 0.000 2.115 456 R HA -0.006 4.335 4.340 0.000 0.000 0.226 456 R C 1.130 177.431 176.300 0.002 0.000 1.100 456 R CA 0.438 56.539 56.100 0.002 0.000 0.980 456 R CB 0.064 30.365 30.300 0.002 0.000 0.875 456 R HN 0.346 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 4.340 4.340 0.000 0.000 0.208 457 R CA 0.000 56.101 56.100 0.002 0.000 0.921 457 R CB 0.000 30.301 30.300 0.002 0.000 0.687 457 R HN 0.000 nan 8.270 nan 0.000 0.535