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 2g06_1_A DATA FIRST_RESID 7 DATA SEQUENCE AVHLKXXPEF QKSSVRIKNP TRVEEIICGL IKGGAAKLQI ITDFDXTLSR DATA SEQUENCE FSYNGKRCPT CHNIIDNCKL VTDECRRKLL QLKEQYYAIE VDPVLTVEEK DATA SEQUENCE FPYXVEWYTK SHGLLIEQGI PKAKLKEIVA DSDVXLKEGY ENFFGKLQQH DATA SEQUENCE GIPVFIFSAG IGDVLEEVIR QAGVYHSNVK VVSNFXDFDE NGVLKGFKGE DATA SEQUENCE LIHVFNKHDG ALKNTDYFSQ LKDNSNIILL GDSQGDLRXA DGVANVEHIL DATA SEQUENCE KIGYLNDRVD ELLEKYXDSY DIVLVKEESL EVVNSILQKT L 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.363 177.584 -0.369 0.000 1.274 7 A CA 0.000 51.901 52.037 -0.226 0.000 0.836 7 A CB 0.000 18.867 19.000 -0.222 0.000 0.831 8 V N 2.887 122.531 119.914 -0.450 0.000 2.435 8 V HA 0.600 4.719 4.120 -0.001 0.000 0.290 8 V C -0.733 174.991 176.094 -0.618 0.000 1.030 8 V CA -0.488 61.560 62.300 -0.420 0.000 0.881 8 V CB 1.493 33.158 31.823 -0.263 0.000 0.983 8 V HN 0.829 nan 8.190 nan 0.000 0.445 9 H N 5.565 124.563 119.070 -0.120 0.000 2.970 9 H HA 0.371 4.927 4.556 -0.001 0.000 0.315 9 H C 0.533 175.754 175.328 -0.178 0.000 0.992 9 H CA -0.560 55.416 56.048 -0.120 0.000 1.363 9 H CB 1.787 31.505 29.762 -0.074 0.000 1.532 9 H HN 0.492 nan 8.280 nan 0.000 0.514 10 L N 0.813 121.945 121.223 -0.151 0.000 2.191 10 L HA -0.119 4.221 4.340 -0.001 0.000 0.212 10 L C 1.455 178.264 176.870 -0.102 0.000 1.103 10 L CA 1.107 55.749 54.840 -0.330 0.000 0.769 10 L CB -0.212 41.635 42.059 -0.354 0.000 0.908 10 L HN 0.235 nan 8.230 nan 0.000 0.438 15 E N -0.157 120.140 120.200 0.162 0.000 2.204 15 E HA -0.023 4.327 4.350 -0.001 0.000 0.195 15 E C 0.983 177.603 176.600 0.034 0.000 0.990 15 E CA 1.032 57.486 56.400 0.090 0.000 0.821 15 E CB -0.441 29.309 29.700 0.084 0.000 0.750 15 E HN 0.366 nan 8.360 nan 0.000 0.477 16 F N 0.452 120.410 119.950 0.013 0.000 2.797 16 F HA 0.050 4.576 4.527 -0.001 0.000 0.302 16 F C 1.664 177.468 175.800 0.007 0.000 1.130 16 F CA 0.384 58.389 58.000 0.007 0.000 1.387 16 F CB 0.416 39.423 39.000 0.012 0.000 1.107 16 F HN -0.081 nan 8.300 nan 0.000 0.577 17 Q N 0.129 120.023 119.800 0.156 0.000 2.392 17 Q HA 0.059 4.399 4.340 -0.001 0.000 0.203 17 Q C 0.705 176.732 176.000 0.046 0.000 0.917 17 Q CA 0.153 56.012 55.803 0.093 0.000 0.939 17 Q CB -0.056 28.729 28.738 0.078 0.000 1.063 17 Q HN 0.271 nan 8.270 nan 0.000 0.516 18 K N 1.302 121.715 120.400 0.022 0.000 2.414 18 K HA 0.009 4.329 4.320 -0.001 0.000 0.272 18 K C 1.142 177.736 176.600 -0.010 0.000 0.993 18 K CA 0.392 56.677 56.287 -0.003 0.000 0.964 18 K CB 0.648 33.132 32.500 -0.027 0.000 0.925 18 K HN 0.109 nan 8.250 nan 0.000 0.487 19 S N 0.462 116.157 115.700 -0.008 0.000 2.515 19 S HA -0.113 4.357 4.470 -0.001 0.000 0.231 19 S C 1.583 176.169 174.600 -0.024 0.000 0.987 19 S CA 1.134 59.328 58.200 -0.009 0.000 0.936 19 S CB -0.096 63.101 63.200 -0.005 0.000 0.766 19 S HN 0.648 nan 8.310 nan 0.000 0.528 20 S N 0.685 116.363 115.700 -0.037 0.000 2.522 20 S HA 0.163 4.633 4.470 -0.001 0.000 0.227 20 S C 0.501 175.050 174.600 -0.084 0.000 0.986 20 S CA -0.200 57.967 58.200 -0.056 0.000 0.929 20 S CB -0.582 62.587 63.200 -0.052 0.000 0.769 20 S HN 0.299 nan 8.310 nan 0.000 0.529 21 V N 3.967 123.831 119.914 -0.083 0.000 2.405 21 V HA 0.386 4.506 4.120 -0.001 0.000 0.264 21 V C 0.032 176.100 176.094 -0.043 0.000 1.048 21 V CA -0.235 62.003 62.300 -0.104 0.000 0.966 21 V CB -0.126 31.622 31.823 -0.125 0.000 1.015 21 V HN 0.348 nan 8.190 nan 0.000 0.477 22 R N 5.826 126.300 120.500 -0.044 0.000 2.437 22 R HA 0.677 5.017 4.340 -0.001 0.000 0.310 22 R C -0.949 175.366 176.300 0.026 0.000 0.955 22 R CA -0.561 55.538 56.100 -0.002 0.000 0.851 22 R CB 2.122 32.418 30.300 -0.008 0.000 1.161 22 R HN 0.609 nan 8.270 nan 0.000 0.446 23 I N 2.297 122.898 120.570 0.051 0.000 2.534 23 I HA 0.184 4.354 4.170 -0.001 0.000 0.286 23 I C 1.213 177.368 176.117 0.064 0.000 1.094 23 I CA -0.433 60.911 61.300 0.073 0.000 1.055 23 I CB 2.604 40.671 38.000 0.111 0.000 1.225 23 I HN 0.478 nan 8.210 nan 0.000 0.435 24 K N 3.892 124.330 120.400 0.063 0.000 2.057 24 K HA 0.014 4.333 4.320 -0.001 0.000 0.206 24 K C 0.703 177.331 176.600 0.046 0.000 1.050 24 K CA 1.293 57.611 56.287 0.052 0.000 0.935 24 K CB 0.276 32.807 32.500 0.052 0.000 0.715 24 K HN 0.507 nan 8.250 nan 0.000 0.439 25 N N 0.305 119.036 118.700 0.051 0.000 2.791 25 N HA 0.150 4.890 4.740 -0.001 0.000 0.265 25 N C -2.362 173.175 175.510 0.044 0.000 1.580 25 N CA -1.324 51.752 53.050 0.043 0.000 0.809 25 N CB 1.664 40.175 38.487 0.039 0.000 1.178 25 N HN 0.060 nan 8.380 nan 0.000 0.499 26 P HA -0.076 nan 4.420 nan 0.000 0.218 26 P C 1.221 178.530 177.300 0.015 0.000 1.149 26 P CA 1.170 64.293 63.100 0.037 0.000 0.817 26 P CB 0.419 32.142 31.700 0.038 0.000 0.785 27 T N 0.339 114.903 114.554 0.017 0.000 2.708 27 T HA -0.150 4.200 4.350 -0.001 0.000 0.266 27 T C 2.017 176.722 174.700 0.007 0.000 1.037 27 T CA 1.741 63.847 62.100 0.010 0.000 1.146 27 T CB -0.471 68.406 68.868 0.015 0.000 0.865 27 T HN 0.131 nan 8.240 nan 0.000 0.435 28 R N 1.115 121.626 120.500 0.018 0.000 2.083 28 R HA -0.067 4.273 4.340 -0.001 0.000 0.237 28 R C 2.196 178.512 176.300 0.026 0.000 1.137 28 R CA 1.506 57.621 56.100 0.024 0.000 0.951 28 R CB -1.070 29.249 30.300 0.031 0.000 0.851 28 R HN 0.215 nan 8.270 nan 0.000 0.434 29 V N 1.319 121.252 119.914 0.031 0.000 2.332 29 V HA -0.259 3.861 4.120 -0.001 0.000 0.248 29 V C 2.180 178.268 176.094 -0.011 0.000 1.055 29 V CA 2.371 64.693 62.300 0.037 0.000 1.038 29 V CB -0.576 31.291 31.823 0.073 0.000 0.651 29 V HN 0.471 nan 8.190 nan 0.000 0.450 30 E N 0.140 120.313 120.200 -0.045 0.000 2.077 30 E HA -0.276 4.074 4.350 -0.001 0.000 0.193 30 E C 2.235 178.785 176.600 -0.083 0.000 0.989 30 E CA 1.548 57.890 56.400 -0.096 0.000 0.800 30 E CB -0.160 29.479 29.700 -0.102 0.000 0.746 30 E HN 0.897 nan 8.360 nan 0.000 0.452 31 E N 0.956 121.129 120.200 -0.044 0.000 2.110 31 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 31 E C 2.010 178.589 176.600 -0.035 0.000 0.988 31 E CA 1.081 57.461 56.400 -0.034 0.000 0.804 31 E CB -0.340 29.361 29.700 0.002 0.000 0.745 31 E HN 0.261 nan 8.360 nan 0.000 0.458 32 I N 1.093 121.663 120.570 0.001 0.000 2.202 32 I HA -0.232 3.937 4.170 -0.001 0.000 0.242 32 I C 2.566 178.632 176.117 -0.086 0.000 1.091 32 I CA 1.136 62.447 61.300 0.018 0.000 1.368 32 I CB -0.250 37.795 38.000 0.076 0.000 1.058 32 I HN 0.137 nan 8.210 nan 0.000 0.410 33 I N 0.049 120.582 120.570 -0.062 0.000 2.286 33 I HA -0.364 3.806 4.170 -0.001 0.000 0.248 33 I C 2.855 178.890 176.117 -0.135 0.000 1.115 33 I CA 1.030 62.284 61.300 -0.077 0.000 1.392 33 I CB -0.459 37.500 38.000 -0.068 0.000 1.065 33 I HN 0.479 nan 8.210 nan 0.000 0.418 34 C N 1.393 120.600 119.300 -0.155 0.000 2.398 34 C HA -0.173 4.286 4.460 -0.001 0.000 0.276 34 C C 3.005 177.850 174.990 -0.241 0.000 1.222 34 C CA 1.502 60.418 59.018 -0.170 0.000 1.746 34 C CB -1.581 26.072 27.740 -0.145 0.000 2.039 34 C HN 0.649 nan 8.230 nan 0.000 0.470 35 G N 0.176 108.713 108.800 -0.438 0.000 2.418 35 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.217 35 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.217 35 G C 1.603 176.190 174.900 -0.522 0.000 1.158 35 G CA 0.987 45.560 45.100 -0.879 0.000 0.771 35 G HN 0.598 nan 8.290 nan 0.000 0.545 36 L N 0.044 121.064 121.223 -0.338 0.000 2.013 36 L HA -0.127 4.213 4.340 -0.001 0.000 0.212 36 L C 2.873 179.687 176.870 -0.092 0.000 1.073 36 L CA 1.023 55.789 54.840 -0.123 0.000 0.753 36 L CB -0.459 41.569 42.059 -0.053 0.000 0.890 36 L HN 0.208 nan 8.230 nan 0.000 0.432 37 I N -0.338 120.168 120.570 -0.107 0.000 2.252 37 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 37 I C 2.558 178.632 176.117 -0.072 0.000 1.102 37 I CA 1.332 62.583 61.300 -0.081 0.000 1.385 37 I CB -0.284 37.666 38.000 -0.083 0.000 1.064 37 I HN 0.198 nan 8.210 nan 0.000 0.414 38 K N 0.672 121.020 120.400 -0.087 0.000 2.097 38 K HA -0.116 4.204 4.320 -0.001 0.000 0.206 38 K C 2.124 178.706 176.600 -0.030 0.000 1.049 38 K CA 1.493 57.746 56.287 -0.056 0.000 0.933 38 K CB -0.447 32.019 32.500 -0.057 0.000 0.717 38 K HN 0.457 nan 8.250 nan 0.000 0.442 39 G N 0.844 109.628 108.800 -0.027 0.000 2.464 39 G HA2 0.108 4.067 3.960 -0.001 0.000 0.217 39 G HA3 0.108 4.067 3.960 -0.001 0.000 0.217 39 G C 0.771 175.667 174.900 -0.006 0.000 1.138 39 G CA 0.481 45.584 45.100 0.005 0.000 0.793 39 G HN 0.510 nan 8.290 nan 0.000 0.539 40 G N -0.347 108.438 108.800 -0.025 0.000 2.641 40 G HA2 0.089 4.048 3.960 -0.001 0.000 0.254 40 G HA3 0.089 4.048 3.960 -0.001 0.000 0.254 40 G C 1.313 176.193 174.900 -0.033 0.000 1.315 40 G CA 0.934 46.011 45.100 -0.039 0.000 0.907 40 G HN 1.212 nan 8.290 nan 0.000 0.572 41 A N -0.934 121.858 122.820 -0.047 0.000 1.908 41 A HA 0.214 4.533 4.320 -0.001 0.000 0.218 41 A C 3.035 180.626 177.584 0.012 0.000 1.181 41 A CA 3.686 55.708 52.037 -0.025 0.000 0.627 41 A CB -1.040 17.957 19.000 -0.005 0.000 0.818 41 A HN 2.420 nan 8.150 nan 0.000 0.445 42 A N -0.837 121.992 122.820 0.014 0.000 2.070 42 A HA -0.106 4.214 4.320 -0.001 0.000 0.220 42 A C 1.978 179.575 177.584 0.021 0.000 1.159 42 A CA 1.764 53.813 52.037 0.019 0.000 0.656 42 A CB -0.272 18.738 19.000 0.016 0.000 0.800 42 A HN 0.549 nan 8.150 nan 0.000 0.453 43 K N -1.579 118.836 120.400 0.024 0.000 2.358 43 K HA 0.283 4.602 4.320 -0.001 0.000 0.197 43 K C -0.352 176.275 176.600 0.046 0.000 1.025 43 K CA -0.359 55.949 56.287 0.035 0.000 1.104 43 K CB 0.243 32.770 32.500 0.045 0.000 0.855 43 K HN 0.353 nan 8.250 nan 0.000 0.531 44 L N 2.304 123.552 121.223 0.041 0.000 2.350 44 L HA 0.160 4.499 4.340 -0.001 0.000 0.275 44 L C -0.556 176.359 176.870 0.074 0.000 1.099 44 L CA 0.239 55.112 54.840 0.055 0.000 0.808 44 L CB 0.822 42.902 42.059 0.035 0.000 1.149 44 L HN 0.120 nan 8.230 nan 0.000 0.442 45 Q N 4.196 124.059 119.800 0.106 0.000 2.501 45 Q HA 0.641 4.980 4.340 -0.001 0.000 0.288 45 Q C -1.681 174.429 176.000 0.183 0.000 1.051 45 Q CA -1.011 54.882 55.803 0.149 0.000 0.788 45 Q CB 2.185 31.031 28.738 0.181 0.000 1.469 45 Q HN 0.402 nan 8.270 nan 0.000 0.416 46 I N 1.853 122.559 120.570 0.227 0.000 2.474 46 I HA 0.521 4.691 4.170 -0.001 0.000 0.294 46 I C -0.500 175.832 176.117 0.358 0.000 1.005 46 I CA -0.969 60.485 61.300 0.257 0.000 1.113 46 I CB 1.524 39.651 38.000 0.212 0.000 1.289 46 I HN 0.705 nan 8.210 nan 0.000 0.436 47 I N 3.931 124.720 120.570 0.365 0.000 2.478 47 I HA 0.381 4.551 4.170 -0.001 0.000 0.287 47 I C -0.280 176.079 176.117 0.405 0.000 1.042 47 I CA -0.217 61.358 61.300 0.457 0.000 1.067 47 I CB 2.325 40.571 38.000 0.410 0.000 1.233 47 I HN 0.519 nan 8.210 nan 0.000 0.431 48 T N 3.381 118.191 114.554 0.426 0.000 2.956 48 T HA 0.252 4.601 4.350 -0.001 0.000 0.312 48 T C -1.047 173.840 174.700 0.312 0.000 1.151 48 T CA -0.493 61.808 62.100 0.335 0.000 1.024 48 T CB 1.916 70.969 68.868 0.308 0.000 1.140 48 T HN 0.649 nan 8.240 nan 0.000 0.473 49 D N 1.533 122.073 120.400 0.234 0.000 2.371 49 D HA 0.350 4.990 4.640 -0.001 0.000 0.242 49 D C 0.328 176.741 176.300 0.188 0.000 1.218 49 D CA -0.205 53.903 54.000 0.180 0.000 0.945 49 D CB 0.535 41.405 40.800 0.116 0.000 1.137 49 D HN 0.374 nan 8.370 nan 0.000 0.464 50 F N 0.279 120.243 119.950 0.023 0.000 2.484 50 F HA 0.220 4.747 4.527 -0.001 0.000 0.268 50 F C 0.811 176.585 175.800 -0.043 0.000 0.965 50 F CA 0.029 58.026 58.000 -0.005 0.000 1.119 50 F CB -0.179 38.809 39.000 -0.022 0.000 1.153 50 F HN 0.251 nan 8.300 nan 0.000 0.689 54 L N 2.348 123.262 121.223 -0.515 0.000 2.307 54 L HA 0.298 4.637 4.340 -0.001 0.000 0.211 54 L C 1.235 177.758 176.870 -0.579 0.000 1.099 54 L CA 0.581 55.111 54.840 -0.516 0.000 0.816 54 L CB -0.106 41.746 42.059 -0.346 0.000 0.952 54 L HN 0.338 nan 8.230 nan 0.000 0.455 55 S N -0.147 115.113 115.700 -0.733 0.000 2.654 55 S HA 0.444 4.913 4.470 -0.001 0.000 0.283 55 S C 0.076 174.456 174.600 -0.367 0.000 1.180 55 S CA -0.886 56.988 58.200 -0.543 0.000 1.021 55 S CB 1.478 64.330 63.200 -0.580 0.000 1.018 55 S HN 0.095 nan 8.310 nan 0.000 0.532 56 R N 0.425 120.765 120.500 -0.267 0.000 2.490 56 R HA 0.218 4.558 4.340 -0.001 0.000 0.280 56 R C 0.428 176.675 176.300 -0.088 0.000 1.077 56 R CA -0.264 55.739 56.100 -0.161 0.000 1.065 56 R CB 0.203 30.418 30.300 -0.141 0.000 1.003 56 R HN 0.810 nan 8.270 nan 0.000 0.470 57 F N 1.364 121.227 119.950 -0.145 0.000 2.234 57 F HA -0.072 4.455 4.527 -0.001 0.000 0.296 57 F C 0.607 176.378 175.800 -0.049 0.000 1.089 57 F CA 0.852 58.795 58.000 -0.094 0.000 1.343 57 F CB 0.429 39.384 39.000 -0.075 0.000 1.040 57 F HN 0.541 nan 8.300 nan 0.000 0.498 58 S N -1.871 113.865 115.700 0.061 0.000 2.588 58 S HA 0.450 4.920 4.470 -0.001 0.000 0.269 58 S C -1.847 172.862 174.600 0.182 0.000 1.157 58 S CA -0.674 57.535 58.200 0.016 0.000 0.824 58 S CB 1.784 65.005 63.200 0.035 0.000 1.126 58 S HN 0.095 nan 8.310 nan 0.000 0.464 59 Y N 1.224 121.498 120.300 -0.044 0.000 2.396 59 Y HA 0.433 4.983 4.550 -0.001 0.000 0.332 59 Y C -0.147 175.739 175.900 -0.023 0.000 1.034 59 Y CA -0.926 57.159 58.100 -0.024 0.000 1.057 59 Y CB 1.409 39.850 38.460 -0.031 0.000 1.220 59 Y HN 0.977 nan 8.280 nan 0.000 0.440 60 N N 2.548 121.198 118.700 -0.083 0.000 2.714 60 N HA -0.194 4.546 4.740 -0.001 0.000 0.250 60 N C 0.893 176.387 175.510 -0.027 0.000 1.117 60 N CA 1.797 54.793 53.050 -0.090 0.000 0.719 60 N CB -1.225 37.200 38.487 -0.103 0.000 1.081 60 N HN 1.263 nan 8.380 nan 0.000 0.557 61 G N -1.581 107.220 108.800 0.001 0.000 2.153 61 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.252 61 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.252 61 G C -0.012 174.884 174.900 -0.007 0.000 0.994 61 G CA 0.769 45.873 45.100 0.008 0.000 0.698 61 G HN 0.594 nan 8.290 nan 0.000 0.521 62 K N 0.720 121.115 120.400 -0.008 0.000 2.339 62 K HA 0.592 4.912 4.320 -0.001 0.000 0.264 62 K C 0.789 177.348 176.600 -0.069 0.000 0.986 62 K CA -0.900 55.370 56.287 -0.029 0.000 0.866 62 K CB 0.451 32.947 32.500 -0.006 0.000 1.103 62 K HN 0.286 nan 8.250 nan 0.000 0.441 63 R N 2.672 123.082 120.500 -0.150 0.000 2.570 63 R HA 0.086 4.426 4.340 -0.001 0.000 0.277 63 R C -0.258 175.912 176.300 -0.217 0.000 1.039 63 R CA -0.086 55.836 56.100 -0.297 0.000 1.065 63 R CB 0.234 30.288 30.300 -0.411 0.000 0.964 63 R HN 0.664 nan 8.270 nan 0.000 0.428 64 C N 4.801 123.956 119.300 -0.242 0.000 2.534 64 C HA 0.333 4.793 4.460 -0.001 0.000 0.385 64 C C -1.614 173.271 174.990 -0.175 0.000 1.264 64 C CA -1.205 57.710 59.018 -0.172 0.000 2.342 64 C CB 0.438 28.077 27.740 -0.169 0.000 2.564 64 C HN 0.631 nan 8.230 nan 0.000 0.603 65 P HA 0.192 nan 4.420 nan 0.000 0.275 65 P C -0.118 177.138 177.300 -0.074 0.000 1.227 65 P CA 0.232 63.276 63.100 -0.093 0.000 0.781 65 P CB 0.463 32.125 31.700 -0.064 0.000 0.906 66 T N -0.625 113.896 114.554 -0.055 0.000 2.813 66 T HA 0.063 4.413 4.350 -0.001 0.000 0.297 66 T C 1.465 176.178 174.700 0.021 0.000 1.036 66 T CA -0.424 61.670 62.100 -0.009 0.000 1.044 66 T CB -0.281 68.574 68.868 -0.022 0.000 0.993 66 T HN 0.449 nan 8.240 nan 0.000 0.535 67 C N 0.654 119.988 119.300 0.057 0.000 2.401 67 C HA -0.121 4.339 4.460 -0.001 0.000 0.276 67 C C 2.588 177.570 174.990 -0.013 0.000 1.233 67 C CA 1.122 60.143 59.018 0.005 0.000 1.753 67 C CB -1.886 25.827 27.740 -0.045 0.000 2.029 67 C HN 1.013 nan 8.230 nan 0.000 0.478 68 H N 0.954 119.977 119.070 -0.078 0.000 2.353 68 H HA -0.091 4.465 4.556 -0.001 0.000 0.300 68 H C 1.940 177.229 175.328 -0.066 0.000 1.090 68 H CA 1.907 57.904 56.048 -0.085 0.000 1.327 68 H CB -0.448 29.220 29.762 -0.157 0.000 1.383 68 H HN 0.629 nan 8.280 nan 0.000 0.508 69 N N 0.059 118.802 118.700 0.070 0.000 2.223 69 N HA -0.112 4.628 4.740 -0.001 0.000 0.185 69 N C 2.135 177.635 175.510 -0.016 0.000 1.016 69 N CA 0.894 53.957 53.050 0.023 0.000 0.863 69 N CB 0.076 38.554 38.487 -0.015 0.000 0.983 69 N HN 0.292 nan 8.380 nan 0.000 0.429 70 I N 1.065 121.616 120.570 -0.032 0.000 2.194 70 I HA -0.276 3.894 4.170 -0.001 0.000 0.246 70 I C 1.814 177.901 176.117 -0.051 0.000 1.093 70 I CA 0.959 62.233 61.300 -0.044 0.000 1.355 70 I CB -0.219 37.751 38.000 -0.049 0.000 1.046 70 I HN 0.193 nan 8.210 nan 0.000 0.413 71 I N 0.256 120.780 120.570 -0.076 0.000 2.277 71 I HA -0.204 3.966 4.170 -0.001 0.000 0.243 71 I C 2.141 178.225 176.117 -0.055 0.000 1.094 71 I CA 1.335 62.585 61.300 -0.083 0.000 1.393 71 I CB -1.513 36.402 38.000 -0.141 0.000 1.078 71 I HN 0.223 nan 8.210 nan 0.000 0.417 72 D N 1.551 121.925 120.400 -0.043 0.000 2.170 72 D HA -0.216 4.423 4.640 -0.001 0.000 0.193 72 D C 1.600 177.901 176.300 0.001 0.000 1.004 72 D CA 1.387 55.391 54.000 0.008 0.000 0.860 72 D CB -0.363 40.470 40.800 0.055 0.000 0.931 72 D HN 0.342 nan 8.370 nan 0.000 0.448 73 N N -0.129 118.565 118.700 -0.010 0.000 2.299 73 N HA 0.012 4.751 4.740 -0.001 0.000 0.187 73 N C 0.631 176.132 175.510 -0.015 0.000 1.099 73 N CA 0.007 53.049 53.050 -0.012 0.000 0.867 73 N CB -0.012 38.464 38.487 -0.018 0.000 0.974 73 N HN 0.363 nan 8.380 nan 0.000 0.477 74 C N 1.425 120.714 119.300 -0.019 0.000 2.639 74 C HA 0.250 4.710 4.460 -0.001 0.000 0.360 74 C C 2.062 177.045 174.990 -0.013 0.000 1.351 74 C CA -0.951 58.056 59.018 -0.019 0.000 2.408 74 C CB 0.753 28.479 27.740 -0.024 0.000 2.517 74 C HN 0.458 nan 8.230 nan 0.000 0.696 75 K N 0.789 121.181 120.400 -0.013 0.000 2.360 75 K HA -0.083 4.236 4.320 -0.001 0.000 0.201 75 K C 1.359 177.954 176.600 -0.007 0.000 1.046 75 K CA 1.534 57.815 56.287 -0.010 0.000 0.945 75 K CB -0.438 32.055 32.500 -0.011 0.000 0.750 75 K HN 0.793 nan 8.250 nan 0.000 0.464 76 L N 1.496 122.714 121.223 -0.009 0.000 2.478 76 L HA 0.077 4.416 4.340 -0.001 0.000 0.223 76 L C 0.208 177.078 176.870 -0.000 0.000 1.140 76 L CA -0.144 54.693 54.840 -0.005 0.000 0.842 76 L CB 0.442 42.497 42.059 -0.007 0.000 0.953 76 L HN -0.022 nan 8.230 nan 0.000 0.452 77 V N -0.227 119.687 119.914 -0.000 0.000 2.398 77 V HA 0.199 4.319 4.120 -0.001 0.000 0.286 77 V C 0.499 176.598 176.094 0.008 0.000 1.026 77 V CA -0.778 61.526 62.300 0.006 0.000 0.868 77 V CB 1.584 33.410 31.823 0.005 0.000 0.982 77 V HN 0.256 nan 8.190 nan 0.000 0.443 78 T N 0.136 114.697 114.554 0.012 0.000 2.898 78 T HA 0.117 4.467 4.350 -0.001 0.000 0.301 78 T C 0.823 175.531 174.700 0.013 0.000 1.049 78 T CA -0.438 61.669 62.100 0.012 0.000 1.095 78 T CB 0.864 69.740 68.868 0.014 0.000 0.976 78 T HN 0.581 nan 8.240 nan 0.000 0.539 79 D N 0.628 121.034 120.400 0.010 0.000 2.158 79 D HA -0.105 4.535 4.640 -0.001 0.000 0.197 79 D C 2.000 178.309 176.300 0.015 0.000 0.995 79 D CA 1.083 55.089 54.000 0.011 0.000 0.846 79 D CB -0.012 40.792 40.800 0.007 0.000 0.941 79 D HN 0.632 nan 8.370 nan 0.000 0.456 80 E N 0.025 120.234 120.200 0.016 0.000 2.077 80 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 80 E C 2.254 178.870 176.600 0.027 0.000 0.989 80 E CA 0.247 56.659 56.400 0.019 0.000 0.800 80 E CB -0.649 29.062 29.700 0.018 0.000 0.746 80 E HN 0.270 nan 8.360 nan 0.000 0.452 81 C N 0.832 120.150 119.300 0.029 0.000 2.413 81 C HA -0.113 4.346 4.460 -0.001 0.000 0.276 81 C C 2.713 177.730 174.990 0.044 0.000 1.248 81 C CA 0.843 59.884 59.018 0.039 0.000 1.742 81 C CB -0.770 26.992 27.740 0.038 0.000 2.017 81 C HN 0.361 nan 8.230 nan 0.000 0.481 82 R N -0.261 120.260 120.500 0.035 0.000 2.148 82 R HA -0.086 4.253 4.340 -0.001 0.000 0.227 82 R C 2.561 178.882 176.300 0.034 0.000 1.103 82 R CA 1.151 57.273 56.100 0.036 0.000 0.983 82 R CB -0.412 29.902 30.300 0.023 0.000 0.874 82 R HN 0.589 nan 8.270 nan 0.000 0.451 83 R N 1.365 121.882 120.500 0.028 0.000 2.073 83 R HA -0.158 4.182 4.340 -0.001 0.000 0.234 83 R C 1.713 178.033 176.300 0.032 0.000 1.134 83 R CA 1.731 57.846 56.100 0.024 0.000 0.952 83 R CB 0.069 30.380 30.300 0.018 0.000 0.850 83 R HN 0.057 nan 8.270 nan 0.000 0.433 84 K N 0.172 120.597 120.400 0.042 0.000 2.057 84 K HA -0.087 4.233 4.320 -0.001 0.000 0.206 84 K C 2.121 178.764 176.600 0.072 0.000 1.050 84 K CA 1.261 57.580 56.287 0.053 0.000 0.935 84 K CB -0.103 32.432 32.500 0.058 0.000 0.715 84 K HN 0.168 nan 8.250 nan 0.000 0.439 85 L N 0.579 121.852 121.223 0.083 0.000 2.046 85 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 85 L C 2.319 179.250 176.870 0.102 0.000 1.077 85 L CA 0.576 55.484 54.840 0.114 0.000 0.747 85 L CB -0.378 41.751 42.059 0.117 0.000 0.896 85 L HN 0.167 nan 8.230 nan 0.000 0.432 86 L N -0.265 120.995 121.223 0.062 0.000 1.989 86 L HA -0.273 4.067 4.340 -0.001 0.000 0.211 86 L C 2.571 179.452 176.870 0.018 0.000 1.071 86 L CA 1.833 56.694 54.840 0.035 0.000 0.749 86 L CB -0.552 41.517 42.059 0.017 0.000 0.890 86 L HN 0.233 nan 8.230 nan 0.000 0.431 87 Q N -1.043 118.768 119.800 0.018 0.000 2.061 87 Q HA -0.217 4.123 4.340 -0.001 0.000 0.204 87 Q C 2.319 178.311 176.000 -0.014 0.000 0.984 87 Q CA 2.024 57.826 55.803 -0.002 0.000 0.846 87 Q CB -0.253 28.489 28.738 0.007 0.000 0.902 87 Q HN 0.516 nan 8.270 nan 0.000 0.421 88 L N 0.693 121.940 121.223 0.040 0.000 1.997 88 L HA -0.297 4.043 4.340 -0.001 0.000 0.216 88 L C 2.660 179.443 176.870 -0.146 0.000 1.074 88 L CA 1.444 56.325 54.840 0.068 0.000 0.763 88 L CB -0.637 41.538 42.059 0.194 0.000 0.890 88 L HN 0.252 nan 8.230 nan 0.000 0.434 89 K N 0.568 120.924 120.400 -0.072 0.000 2.057 89 K HA -0.203 4.116 4.320 -0.001 0.000 0.207 89 K C 1.827 178.291 176.600 -0.227 0.000 1.049 89 K CA 1.685 57.884 56.287 -0.148 0.000 0.931 89 K CB -0.061 32.511 32.500 0.119 0.000 0.714 89 K HN 0.455 nan 8.250 nan 0.000 0.440 90 E N 0.278 120.404 120.200 -0.124 0.000 2.072 90 E HA -0.198 4.152 4.350 -0.001 0.000 0.191 90 E C 2.238 178.753 176.600 -0.141 0.000 0.985 90 E CA 1.201 57.548 56.400 -0.088 0.000 0.801 90 E CB -0.016 29.649 29.700 -0.058 0.000 0.750 90 E HN 0.491 nan 8.360 nan 0.000 0.452 91 Q N -0.260 119.407 119.800 -0.223 0.000 2.062 91 Q HA -0.113 4.226 4.340 -0.001 0.000 0.196 91 Q C 1.766 177.497 176.000 -0.448 0.000 0.967 91 Q CA 1.152 56.763 55.803 -0.320 0.000 0.832 91 Q CB -0.175 28.320 28.738 -0.404 0.000 0.899 91 Q HN 0.329 nan 8.270 nan 0.000 0.442 92 Y N -0.912 119.088 120.300 -0.500 0.000 2.337 92 Y HA -0.161 4.389 4.550 -0.001 0.000 0.293 92 Y C 2.051 177.574 175.900 -0.628 0.000 1.123 92 Y CA 0.762 58.478 58.100 -0.640 0.000 1.201 92 Y CB -0.148 37.666 38.460 -1.076 0.000 1.011 92 Y HN 0.174 nan 8.280 nan 0.000 0.545 93 Y N 0.195 120.095 120.300 -0.667 0.000 2.314 93 Y HA -0.111 4.439 4.550 -0.001 0.000 0.293 93 Y C 2.345 178.172 175.900 -0.121 0.000 1.129 93 Y CA 0.841 58.758 58.100 -0.304 0.000 1.201 93 Y CB -0.453 37.907 38.460 -0.168 0.000 0.999 93 Y HN 0.036 nan 8.280 nan 0.000 0.541 94 A N 0.332 123.056 122.820 -0.160 0.000 1.978 94 A HA -0.159 4.161 4.320 -0.001 0.000 0.220 94 A C 2.074 179.524 177.584 -0.224 0.000 1.170 94 A CA 1.814 53.742 52.037 -0.183 0.000 0.636 94 A CB -0.808 18.118 19.000 -0.123 0.000 0.810 94 A HN 0.488 nan 8.150 nan 0.000 0.448 95 I N -0.465 119.964 120.570 -0.235 0.000 2.277 95 I HA -0.156 4.014 4.170 -0.001 0.000 0.243 95 I C 2.338 178.364 176.117 -0.152 0.000 1.094 95 I CA 1.449 62.586 61.300 -0.273 0.000 1.393 95 I CB -1.511 36.238 38.000 -0.419 0.000 1.078 95 I HN 0.530 nan 8.210 nan 0.000 0.417 96 E N 0.993 121.163 120.200 -0.051 0.000 2.136 96 E HA -0.232 4.118 4.350 -0.001 0.000 0.202 96 E C 1.870 178.481 176.600 0.019 0.000 1.019 96 E CA 2.407 58.869 56.400 0.103 0.000 0.819 96 E CB 0.156 29.911 29.700 0.090 0.000 0.739 96 E HN 0.407 nan 8.360 nan 0.000 0.458 97 V N -1.573 118.209 119.914 -0.220 0.000 3.621 97 V HA 0.118 4.238 4.120 -0.001 0.000 0.285 97 V C 0.466 176.490 176.094 -0.118 0.000 1.346 97 V CA -0.088 62.099 62.300 -0.187 0.000 1.104 97 V CB 0.188 31.797 31.823 -0.357 0.000 0.913 97 V HN 0.029 nan 8.190 nan 0.000 0.432 98 D N 3.585 123.911 120.400 -0.123 0.000 2.451 98 D HA 0.086 4.726 4.640 -0.001 0.000 0.254 98 D C -1.183 175.074 176.300 -0.072 0.000 1.204 98 D CA -1.039 52.895 54.000 -0.108 0.000 0.896 98 D CB 1.949 42.661 40.800 -0.146 0.000 1.136 98 D HN 0.300 nan 8.370 nan 0.000 0.499 99 P HA -0.059 nan 4.420 nan 0.000 0.241 99 P C 1.159 178.437 177.300 -0.037 0.000 1.191 99 P CA 0.103 63.183 63.100 -0.034 0.000 0.771 99 P CB 0.732 32.418 31.700 -0.023 0.000 0.929 100 V N -0.879 119.006 119.914 -0.049 0.000 2.922 100 V HA 0.079 4.198 4.120 -0.001 0.000 0.242 100 V C 0.941 177.005 176.094 -0.050 0.000 1.094 100 V CA 0.276 62.550 62.300 -0.043 0.000 1.106 100 V CB -0.245 31.555 31.823 -0.039 0.000 0.799 100 V HN -0.097 nan 8.190 nan 0.000 0.474 101 L N 1.929 123.110 121.223 -0.070 0.000 2.453 101 L HA 0.233 4.573 4.340 -0.001 0.000 0.272 101 L C 1.034 177.856 176.870 -0.079 0.000 1.182 101 L CA 0.903 55.698 54.840 -0.075 0.000 0.858 101 L CB 0.668 42.655 42.059 -0.120 0.000 1.120 101 L HN 0.457 nan 8.230 nan 0.000 0.474 102 T N -0.217 114.297 114.554 -0.066 0.000 2.860 102 T HA 0.140 4.489 4.350 -0.001 0.000 0.299 102 T C 1.317 175.937 174.700 -0.133 0.000 1.045 102 T CA -0.284 61.767 62.100 -0.082 0.000 1.071 102 T CB 0.814 69.645 68.868 -0.062 0.000 0.985 102 T HN 0.366 nan 8.240 nan 0.000 0.537 103 V N 1.522 121.325 119.914 -0.184 0.000 2.392 103 V HA -0.156 3.963 4.120 -0.001 0.000 0.249 103 V C 2.379 178.388 176.094 -0.142 0.000 1.059 103 V CA 2.331 64.417 62.300 -0.356 0.000 1.051 103 V CB -0.956 30.661 31.823 -0.343 0.000 0.658 103 V HN 0.977 nan 8.190 nan 0.000 0.455 104 E N 0.103 120.266 120.200 -0.062 0.000 2.072 104 E HA -0.211 4.139 4.350 -0.001 0.000 0.191 104 E C 2.103 178.728 176.600 0.043 0.000 0.985 104 E CA 1.592 57.942 56.400 -0.084 0.000 0.801 104 E CB -0.300 29.288 29.700 -0.187 0.000 0.750 104 E HN 0.710 nan 8.360 nan 0.000 0.452 105 E N 0.750 120.971 120.200 0.036 0.000 2.209 105 E HA -0.194 4.155 4.350 -0.001 0.000 0.196 105 E C 1.634 178.380 176.600 0.244 0.000 0.993 105 E CA 0.988 57.460 56.400 0.119 0.000 0.819 105 E CB -0.046 29.698 29.700 0.074 0.000 0.745 105 E HN 0.183 nan 8.360 nan 0.000 0.477 106 K N -0.288 120.207 120.400 0.158 0.000 2.296 106 K HA -0.050 4.269 4.320 -0.001 0.000 0.200 106 K C 1.573 178.424 176.600 0.418 0.000 1.048 106 K CA 0.348 56.766 56.287 0.218 0.000 0.966 106 K CB -0.030 32.470 32.500 -0.000 0.000 0.754 106 K HN 0.026 nan 8.250 nan 0.000 0.466 107 F N 2.164 122.223 119.950 0.182 0.000 2.043 107 F HA -0.223 4.304 4.527 -0.001 0.000 0.297 107 F C -0.650 175.217 175.800 0.112 0.000 1.118 107 F CA 1.537 59.646 58.000 0.181 0.000 1.202 107 F CB -1.358 37.742 39.000 0.167 0.000 0.965 107 F HN 0.086 nan 8.300 nan 0.000 0.482 108 P HA -0.189 nan 4.420 nan 0.000 0.217 108 P C 0.430 177.811 177.300 0.134 0.000 1.150 108 P CA 1.372 64.571 63.100 0.165 0.000 0.832 108 P CB -0.304 31.442 31.700 0.076 0.000 0.787 112 E N -0.007 120.141 120.200 -0.088 0.000 2.051 112 E HA -0.259 4.091 4.350 -0.001 0.000 0.192 112 E C 1.779 178.204 176.600 -0.290 0.000 0.991 112 E CA 2.118 58.436 56.400 -0.136 0.000 0.799 112 E CB -0.092 29.570 29.700 -0.064 0.000 0.748 112 E HN 0.682 nan 8.360 nan 0.000 0.449 113 W N 0.951 121.764 121.300 -0.813 0.000 2.333 113 W HA -0.238 4.422 4.660 -0.001 0.000 0.316 113 W C 1.740 177.998 176.519 -0.434 0.000 1.215 113 W CA 1.434 58.272 57.345 -0.844 0.000 1.278 113 W CB -0.964 28.063 29.460 -0.721 0.000 1.154 113 W HN 0.116 nan 8.180 nan 0.000 0.486 114 Y N 0.454 120.458 120.300 -0.493 0.000 2.224 114 Y HA -0.199 4.351 4.550 -0.001 0.000 0.289 114 Y C 2.823 178.285 175.900 -0.730 0.000 1.146 114 Y CA 2.426 60.054 58.100 -0.787 0.000 1.182 114 Y CB -1.215 36.804 38.460 -0.735 0.000 0.983 114 Y HN -0.172 nan 8.280 nan 0.000 0.524 115 T N -0.110 114.317 114.554 -0.212 0.000 2.737 115 T HA -0.158 4.191 4.350 -0.001 0.000 0.265 115 T C 1.851 176.542 174.700 -0.016 0.000 1.038 115 T CA 1.502 63.552 62.100 -0.084 0.000 1.144 115 T CB -0.146 68.710 68.868 -0.020 0.000 0.866 115 T HN 0.277 nan 8.240 nan 0.000 0.434 116 K N 1.293 121.680 120.400 -0.022 0.000 2.057 116 K HA -0.076 4.244 4.320 -0.001 0.000 0.207 116 K C 2.829 179.474 176.600 0.076 0.000 1.049 116 K CA 1.641 57.955 56.287 0.045 0.000 0.931 116 K CB -0.205 32.335 32.500 0.067 0.000 0.714 116 K HN 0.420 nan 8.250 nan 0.000 0.440 117 S N 0.121 115.841 115.700 0.034 0.000 2.395 117 S HA -0.125 4.345 4.470 -0.001 0.000 0.225 117 S C 1.793 176.532 174.600 0.231 0.000 1.027 117 S CA 0.725 58.986 58.200 0.101 0.000 0.965 117 S CB -0.558 62.618 63.200 -0.040 0.000 0.812 117 S HN 0.386 nan 8.310 nan 0.000 0.482 118 H N 1.072 120.178 119.070 0.060 0.000 2.353 118 H HA 0.008 4.564 4.556 -0.001 0.000 0.300 118 H C 2.535 177.950 175.328 0.146 0.000 1.090 118 H CA 0.685 56.773 56.048 0.066 0.000 1.327 118 H CB -0.500 29.159 29.762 -0.171 0.000 1.383 118 H HN 0.597 nan 8.280 nan 0.000 0.508 119 G N 0.533 109.472 108.800 0.232 0.000 2.432 119 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.219 119 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.219 119 G C 1.649 176.627 174.900 0.130 0.000 1.135 119 G CA 0.443 45.641 45.100 0.163 0.000 0.767 119 G HN 0.220 nan 8.290 nan 0.000 0.550 120 L N -0.198 121.104 121.223 0.131 0.000 2.072 120 L HA 0.096 4.436 4.340 -0.001 0.000 0.205 120 L C 2.843 179.771 176.870 0.096 0.000 1.079 120 L CA 0.350 55.253 54.840 0.106 0.000 0.752 120 L CB -0.312 41.812 42.059 0.109 0.000 0.906 120 L HN 0.172 nan 8.230 nan 0.000 0.436 121 L N -0.338 120.954 121.223 0.116 0.000 2.046 121 L HA -0.232 4.108 4.340 -0.001 0.000 0.208 121 L C 2.481 179.390 176.870 0.065 0.000 1.077 121 L CA 1.377 56.263 54.840 0.076 0.000 0.747 121 L CB -0.467 41.629 42.059 0.061 0.000 0.896 121 L HN 0.236 nan 8.230 nan 0.000 0.432 122 I N -0.168 120.458 120.570 0.093 0.000 2.286 122 I HA -0.261 3.909 4.170 -0.001 0.000 0.248 122 I C 2.369 178.511 176.117 0.041 0.000 1.115 122 I CA 1.250 62.582 61.300 0.053 0.000 1.392 122 I CB -0.274 37.769 38.000 0.072 0.000 1.065 122 I HN 0.261 nan 8.210 nan 0.000 0.418 123 E N 0.320 120.552 120.200 0.052 0.000 2.150 123 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 123 E C 1.949 178.569 176.600 0.033 0.000 0.985 123 E CA 0.698 57.123 56.400 0.042 0.000 0.814 123 E CB -0.021 29.707 29.700 0.047 0.000 0.752 123 E HN 0.473 nan 8.360 nan 0.000 0.466 124 Q N -0.347 119.473 119.800 0.032 0.000 2.488 124 Q HA 0.007 4.346 4.340 -0.001 0.000 0.211 124 Q C 0.687 176.698 176.000 0.018 0.000 0.967 124 Q CA 0.800 56.617 55.803 0.024 0.000 0.926 124 Q CB 0.506 29.257 28.738 0.022 0.000 0.992 124 Q HN 0.341 nan 8.270 nan 0.000 0.506 125 G N 2.207 111.019 108.800 0.020 0.000 2.462 125 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.283 125 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.283 125 G C -0.268 174.646 174.900 0.023 0.000 1.043 125 G CA -0.284 44.828 45.100 0.020 0.000 1.300 125 G HN 0.180 nan 8.290 nan 0.000 0.518 126 I N 2.145 122.734 120.570 0.032 0.000 2.301 126 I HA 0.291 4.461 4.170 -0.001 0.000 0.292 126 I C -1.962 174.214 176.117 0.098 0.000 1.046 126 I CA -3.068 58.259 61.300 0.045 0.000 1.282 126 I CB 0.803 38.821 38.000 0.031 0.000 1.409 126 I HN 0.029 nan 8.210 nan 0.000 0.484 127 P HA 0.243 nan 4.420 nan 0.000 0.285 127 P C 0.746 177.979 177.300 -0.112 0.000 1.259 127 P CA -0.602 62.485 63.100 -0.022 0.000 0.794 127 P CB 1.295 32.964 31.700 -0.051 0.000 0.940 128 K N 3.321 123.473 120.400 -0.413 0.000 2.074 128 K HA -0.228 4.092 4.320 -0.001 0.000 0.209 128 K C 1.682 178.106 176.600 -0.294 0.000 1.048 128 K CA 1.903 57.817 56.287 -0.621 0.000 0.926 128 K CB -0.607 31.124 32.500 -1.282 0.000 0.713 128 K HN 0.461 nan 8.250 nan 0.000 0.444 129 A N 1.019 123.695 122.820 -0.239 0.000 2.070 129 A HA -0.121 4.199 4.320 -0.001 0.000 0.220 129 A C 1.675 179.199 177.584 -0.100 0.000 1.159 129 A CA 1.332 53.279 52.037 -0.150 0.000 0.656 129 A CB -0.216 18.709 19.000 -0.124 0.000 0.800 129 A HN 0.174 nan 8.150 nan 0.000 0.453 130 K N -0.325 120.023 120.400 -0.086 0.000 2.459 130 K HA 0.216 4.536 4.320 -0.001 0.000 0.193 130 K C 1.516 178.086 176.600 -0.050 0.000 1.030 130 K CA 0.258 56.511 56.287 -0.056 0.000 1.026 130 K CB -0.327 32.148 32.500 -0.041 0.000 0.809 130 K HN 0.562 nan 8.250 nan 0.000 0.504 131 L N 0.575 121.764 121.223 -0.057 0.000 2.093 131 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 131 L C 2.515 179.359 176.870 -0.044 0.000 1.085 131 L CA 1.179 55.993 54.840 -0.043 0.000 0.755 131 L CB -0.358 41.682 42.059 -0.032 0.000 0.904 131 L HN 0.142 nan 8.230 nan 0.000 0.435 132 K N 0.694 121.065 120.400 -0.047 0.000 2.001 132 K HA -0.255 4.065 4.320 -0.001 0.000 0.214 132 K C 1.974 178.551 176.600 -0.037 0.000 1.050 132 K CA 1.915 58.178 56.287 -0.041 0.000 0.934 132 K CB -0.072 32.404 32.500 -0.041 0.000 0.718 132 K HN 0.233 nan 8.250 nan 0.000 0.443 133 E N 0.321 120.500 120.200 -0.036 0.000 2.049 133 E HA -0.234 4.116 4.350 -0.001 0.000 0.198 133 E C 2.095 178.676 176.600 -0.031 0.000 1.007 133 E CA 1.922 58.303 56.400 -0.031 0.000 0.809 133 E CB -0.190 29.492 29.700 -0.030 0.000 0.749 133 E HN 0.352 nan 8.360 nan 0.000 0.450 134 I N 0.360 120.910 120.570 -0.033 0.000 2.163 134 I HA -0.305 3.865 4.170 -0.001 0.000 0.243 134 I C 2.344 178.438 176.117 -0.038 0.000 1.085 134 I CA 0.948 62.227 61.300 -0.034 0.000 1.347 134 I CB -0.244 37.735 38.000 -0.035 0.000 1.044 134 I HN 0.028 nan 8.210 nan 0.000 0.408 135 V N 0.845 120.733 119.914 -0.043 0.000 2.307 135 V HA -0.280 3.840 4.120 -0.001 0.000 0.245 135 V C 2.701 178.769 176.094 -0.044 0.000 1.045 135 V CA 1.928 64.199 62.300 -0.048 0.000 1.024 135 V CB -1.057 30.732 31.823 -0.057 0.000 0.651 135 V HN 0.506 nan 8.190 nan 0.000 0.449 136 A N 0.015 122.812 122.820 -0.037 0.000 1.940 136 A HA -0.266 4.054 4.320 -0.001 0.000 0.219 136 A C 1.854 179.422 177.584 -0.028 0.000 1.176 136 A CA 2.216 54.235 52.037 -0.031 0.000 0.631 136 A CB -0.594 18.391 19.000 -0.025 0.000 0.814 136 A HN 0.551 nan 8.150 nan 0.000 0.446 137 D N -0.217 120.167 120.400 -0.027 0.000 2.355 137 D HA 0.051 4.691 4.640 -0.001 0.000 0.218 137 D C 1.302 177.586 176.300 -0.026 0.000 1.004 137 D CA 0.821 54.807 54.000 -0.023 0.000 0.880 137 D CB -0.067 40.720 40.800 -0.021 0.000 0.911 137 D HN 0.555 nan 8.370 nan 0.000 0.528 138 S N -0.299 115.381 115.700 -0.034 0.000 2.661 138 S HA 0.161 4.631 4.470 -0.001 0.000 0.265 138 S C 0.562 175.136 174.600 -0.043 0.000 1.225 138 S CA -0.601 57.577 58.200 -0.038 0.000 0.986 138 S CB 1.339 64.513 63.200 -0.044 0.000 1.008 138 S HN -0.207 nan 8.310 nan 0.000 0.565 139 D N 0.217 120.587 120.400 -0.049 0.000 2.358 139 D HA 0.259 4.898 4.640 -0.001 0.000 0.224 139 D C 0.590 176.834 176.300 -0.093 0.000 1.123 139 D CA -0.126 53.839 54.000 -0.058 0.000 0.833 139 D CB 0.039 40.812 40.800 -0.044 0.000 0.946 139 D HN 0.295 nan 8.370 nan 0.000 0.505 143 K N 1.233 121.544 120.400 -0.148 0.000 2.436 143 K HA 0.050 4.370 4.320 -0.001 0.000 0.275 143 K C -0.023 176.659 176.600 0.137 0.000 0.999 143 K CA 0.008 56.256 56.287 -0.065 0.000 0.980 143 K CB 0.563 32.955 32.500 -0.180 0.000 0.919 143 K HN 0.495 nan 8.250 nan 0.000 0.484 144 E N 0.629 120.896 120.200 0.111 0.000 2.652 144 E HA -0.130 4.219 4.350 -0.001 0.000 0.255 144 E C 0.630 177.292 176.600 0.104 0.000 0.952 144 E CA 1.010 57.489 56.400 0.131 0.000 0.947 144 E CB -0.002 29.755 29.700 0.096 0.000 0.912 144 E HN 0.777 nan 8.360 nan 0.000 0.489 145 G N 3.565 112.409 108.800 0.073 0.000 2.159 145 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.227 145 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.227 145 G C 0.363 175.326 174.900 0.105 0.000 0.986 145 G CA 0.387 45.517 45.100 0.050 0.000 0.651 145 G HN 0.765 nan 8.290 nan 0.000 0.523 146 Y N 1.243 121.633 120.300 0.149 0.000 2.274 146 Y HA 0.028 4.577 4.550 -0.001 0.000 0.290 146 Y C 2.325 178.496 175.900 0.452 0.000 1.145 146 Y CA 1.670 59.947 58.100 0.295 0.000 1.203 146 Y CB -0.279 38.353 38.460 0.288 0.000 0.984 146 Y HN 0.376 nan 8.280 nan 0.000 0.533 147 E N 0.902 120.874 120.200 -0.379 0.000 2.072 147 E HA -0.180 4.169 4.350 -0.001 0.000 0.190 147 E C 1.320 177.995 176.600 0.125 0.000 0.982 147 E CA 1.216 57.560 56.400 -0.094 0.000 0.803 147 E CB -0.857 28.679 29.700 -0.274 0.000 0.755 147 E HN 0.607 nan 8.360 nan 0.000 0.453 148 N N 0.738 119.487 118.700 0.082 0.000 2.120 148 N HA -0.131 4.609 4.740 -0.001 0.000 0.188 148 N C 1.796 177.425 175.510 0.198 0.000 1.024 148 N CA 1.095 54.220 53.050 0.125 0.000 0.852 148 N CB -0.604 37.942 38.487 0.097 0.000 1.003 148 N HN 0.138 nan 8.380 nan 0.000 0.424 149 F N 1.722 121.719 119.950 0.078 0.000 2.011 149 F HA -0.224 4.303 4.527 -0.001 0.000 0.296 149 F C 2.078 177.905 175.800 0.046 0.000 1.144 149 F CA 1.591 59.602 58.000 0.018 0.000 1.185 149 F CB -0.762 38.193 39.000 -0.076 0.000 0.961 149 F HN -0.158 nan 8.300 nan 0.000 0.485 150 F N 0.755 120.853 119.950 0.246 0.000 2.161 150 F HA -0.056 4.471 4.527 -0.001 0.000 0.300 150 F C 2.650 178.539 175.800 0.149 0.000 1.089 150 F CA 1.458 59.566 58.000 0.180 0.000 1.282 150 F CB -1.416 37.819 39.000 0.390 0.000 1.010 150 F HN 0.130 nan 8.300 nan 0.000 0.485 151 G N -0.258 108.733 108.800 0.318 0.000 2.404 151 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.215 151 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.215 151 G C 1.863 176.798 174.900 0.059 0.000 1.174 151 G CA 0.472 45.660 45.100 0.147 0.000 0.780 151 G HN 0.076 nan 8.290 nan 0.000 0.537 152 K N 0.454 120.898 120.400 0.074 0.000 2.057 152 K HA 0.074 4.394 4.320 -0.001 0.000 0.207 152 K C 2.523 179.193 176.600 0.117 0.000 1.049 152 K CA 0.553 56.903 56.287 0.104 0.000 0.931 152 K CB -0.772 31.787 32.500 0.098 0.000 0.714 152 K HN 0.351 nan 8.250 nan 0.000 0.440 153 L N 0.824 122.048 121.223 0.002 0.000 2.017 153 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 153 L C 2.754 179.653 176.870 0.049 0.000 1.073 153 L CA 1.318 56.150 54.840 -0.014 0.000 0.745 153 L CB -0.423 41.531 42.059 -0.175 0.000 0.894 153 L HN 0.168 nan 8.230 nan 0.000 0.432 154 Q N 0.299 120.120 119.800 0.034 0.000 2.119 154 Q HA -0.259 4.081 4.340 -0.001 0.000 0.201 154 Q C 2.119 178.074 176.000 -0.075 0.000 0.972 154 Q CA 1.671 57.459 55.803 -0.025 0.000 0.847 154 Q CB -0.282 28.320 28.738 -0.227 0.000 0.903 154 Q HN 0.420 nan 8.270 nan 0.000 0.433 155 Q N -1.003 118.734 119.800 -0.105 0.000 2.152 155 Q HA -0.227 4.112 4.340 -0.001 0.000 0.206 155 Q C 0.664 176.474 176.000 -0.317 0.000 0.985 155 Q CA 1.899 57.573 55.803 -0.215 0.000 0.863 155 Q CB -0.048 28.540 28.738 -0.250 0.000 0.904 155 Q HN 0.686 nan 8.270 nan 0.000 0.422 156 H N -2.175 116.883 119.070 -0.020 0.000 2.594 156 H HA 0.291 4.846 4.556 -0.000 0.000 0.279 156 H C 0.609 175.936 175.328 -0.001 0.000 1.042 156 H CA 0.382 56.424 56.048 -0.009 0.000 1.177 156 H CB 1.135 30.892 29.762 -0.008 0.000 1.524 156 H HN 0.445 nan 8.280 nan 0.000 0.537 157 G N 1.388 110.230 108.800 0.069 0.000 2.249 157 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.273 157 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.273 157 G C -0.114 174.833 174.900 0.079 0.000 1.036 157 G CA 0.037 45.173 45.100 0.061 0.000 0.824 157 G HN 0.203 nan 8.290 nan 0.000 0.504 158 I N 0.800 121.423 120.570 0.089 0.000 2.533 158 I HA 0.203 4.373 4.170 -0.001 0.000 0.284 158 I C -1.678 174.504 176.117 0.109 0.000 1.109 158 I CA -3.124 58.225 61.300 0.081 0.000 1.412 158 I CB 0.237 38.268 38.000 0.052 0.000 1.396 158 I HN -0.099 nan 8.210 nan 0.000 0.543 159 P HA 0.110 nan 4.420 nan 0.000 0.267 159 P C -0.662 176.797 177.300 0.265 0.000 1.205 159 P CA 0.094 63.316 63.100 0.204 0.000 0.765 159 P CB 0.627 32.423 31.700 0.160 0.000 0.828 160 V N 5.021 125.126 119.914 0.318 0.000 2.483 160 V HA 0.369 4.489 4.120 -0.001 0.000 0.297 160 V C -0.711 175.608 176.094 0.375 0.000 1.027 160 V CA -0.419 62.077 62.300 0.326 0.000 0.855 160 V CB 1.310 33.297 31.823 0.273 0.000 0.995 160 V HN 0.383 nan 8.190 nan 0.000 0.424 161 F N 6.374 126.445 119.950 0.202 0.000 2.325 161 F HA 0.625 5.151 4.527 -0.001 0.000 0.369 161 F C -0.095 175.807 175.800 0.169 0.000 1.095 161 F CA -0.589 57.434 58.000 0.039 0.000 1.082 161 F CB 0.707 39.695 39.000 -0.020 0.000 1.289 161 F HN 0.364 nan 8.300 nan 0.000 0.462 162 I N 6.822 127.370 120.570 -0.038 0.000 2.312 162 I HA 0.156 4.326 4.170 -0.001 0.000 0.291 162 I C -0.965 175.108 176.117 -0.074 0.000 1.031 162 I CA -0.435 60.912 61.300 0.078 0.000 1.293 162 I CB 0.728 38.809 38.000 0.134 0.000 1.403 162 I HN 0.431 nan 8.210 nan 0.000 0.484 163 F N 6.994 126.901 119.950 -0.072 0.000 2.430 163 F HA 0.458 4.985 4.527 -0.001 0.000 0.362 163 F C -0.300 175.518 175.800 0.030 0.000 1.103 163 F CA -1.075 56.882 58.000 -0.071 0.000 1.045 163 F CB 1.235 40.349 39.000 0.190 0.000 1.276 163 F HN 0.302 nan 8.300 nan 0.000 0.444 164 S N 3.698 119.539 115.700 0.236 0.000 2.502 164 S HA 0.708 5.178 4.470 -0.001 0.000 0.304 164 S C 0.541 175.155 174.600 0.024 0.000 1.097 164 S CA -0.012 58.231 58.200 0.072 0.000 1.045 164 S CB 1.525 64.757 63.200 0.053 0.000 1.019 164 S HN 0.758 nan 8.310 nan 0.000 0.481 165 A N 3.978 126.784 122.820 -0.024 0.000 2.235 165 A HA 0.392 4.712 4.320 -0.001 0.000 0.208 165 A C 1.223 178.865 177.584 0.096 0.000 1.172 165 A CA 0.664 52.712 52.037 0.018 0.000 0.786 165 A CB -0.877 18.122 19.000 -0.003 0.000 0.804 165 A HN 0.895 nan 8.150 nan 0.000 0.479 166 G N -0.292 108.529 108.800 0.035 0.000 2.679 166 G HA2 0.423 4.383 3.960 -0.001 0.000 0.202 166 G HA3 0.423 4.383 3.960 -0.001 0.000 0.202 166 G C -0.085 174.802 174.900 -0.021 0.000 1.566 166 G CA -0.438 44.671 45.100 0.016 0.000 1.074 166 G HN 0.251 nan 8.290 nan 0.000 0.564 167 I N 0.639 121.152 120.570 -0.094 0.000 2.354 167 I HA 0.282 4.451 4.170 -0.001 0.000 0.286 167 I C 1.550 177.438 176.117 -0.382 0.000 1.007 167 I CA -0.354 60.856 61.300 -0.149 0.000 1.167 167 I CB 1.898 39.857 38.000 -0.068 0.000 1.320 167 I HN 0.573 nan 8.210 nan 0.000 0.458 168 G N 3.866 112.224 108.800 -0.736 0.000 2.469 168 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.219 168 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.219 168 G C 0.901 175.251 174.900 -0.916 0.000 1.150 168 G CA 1.035 45.276 45.100 -1.432 0.000 0.763 168 G HN 0.655 nan 8.290 nan 0.000 0.561 169 D N -0.005 120.063 120.400 -0.553 0.000 2.144 169 D HA -0.058 4.581 4.640 -0.001 0.000 0.199 169 D C 2.621 178.838 176.300 -0.138 0.000 0.984 169 D CA 0.804 54.735 54.000 -0.116 0.000 0.834 169 D CB -0.202 40.630 40.800 0.052 0.000 0.955 169 D HN 0.252 nan 8.370 nan 0.000 0.465 170 V N 0.874 120.671 119.914 -0.195 0.000 2.307 170 V HA -0.180 3.940 4.120 -0.001 0.000 0.245 170 V C 2.355 178.293 176.094 -0.261 0.000 1.045 170 V CA 1.120 63.314 62.300 -0.177 0.000 1.024 170 V CB -0.573 31.159 31.823 -0.152 0.000 0.651 170 V HN 0.247 nan 8.190 nan 0.000 0.449 171 L N -0.012 120.965 121.223 -0.410 0.000 1.990 171 L HA -0.259 4.081 4.340 -0.001 0.000 0.213 171 L C 2.686 179.202 176.870 -0.590 0.000 1.072 171 L CA 2.077 56.498 54.840 -0.700 0.000 0.755 171 L CB -0.372 41.174 42.059 -0.856 0.000 0.889 171 L HN 0.401 nan 8.230 nan 0.000 0.432 172 E N -0.504 119.442 120.200 -0.423 0.000 2.085 172 E HA -0.304 4.045 4.350 -0.001 0.000 0.194 172 E C 2.021 178.510 176.600 -0.185 0.000 0.994 172 E CA 1.444 57.637 56.400 -0.345 0.000 0.801 172 E CB -0.038 29.661 29.700 -0.002 0.000 0.743 172 E HN 0.466 nan 8.360 nan 0.000 0.453 173 E N 0.644 120.765 120.200 -0.131 0.000 2.106 173 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 173 E C 1.984 178.520 176.600 -0.108 0.000 0.984 173 E CA 0.710 57.062 56.400 -0.081 0.000 0.806 173 E CB -0.033 29.629 29.700 -0.064 0.000 0.750 173 E HN 0.020 nan 8.360 nan 0.000 0.458 174 V N 1.672 121.492 119.914 -0.157 0.000 2.255 174 V HA -0.294 3.826 4.120 -0.001 0.000 0.247 174 V C 2.469 178.475 176.094 -0.147 0.000 1.051 174 V CA 2.113 64.336 62.300 -0.129 0.000 1.018 174 V CB -0.843 30.932 31.823 -0.080 0.000 0.641 174 V HN 0.514 nan 8.190 nan 0.000 0.445 175 I N -1.037 119.398 120.570 -0.225 0.000 2.439 175 I HA -0.145 4.025 4.170 -0.001 0.000 0.251 175 I C 2.611 178.625 176.117 -0.172 0.000 1.139 175 I CA 1.718 62.855 61.300 -0.272 0.000 1.438 175 I CB -0.601 37.133 38.000 -0.445 0.000 1.085 175 I HN 0.127 nan 8.210 nan 0.000 0.427 176 R N 1.297 121.755 120.500 -0.070 0.000 2.073 176 R HA -0.183 4.157 4.340 -0.001 0.000 0.234 176 R C 2.379 178.663 176.300 -0.027 0.000 1.134 176 R CA 2.093 58.204 56.100 0.017 0.000 0.952 176 R CB -0.290 30.054 30.300 0.075 0.000 0.850 176 R HN 0.527 nan 8.270 nan 0.000 0.433 177 Q N -0.436 119.339 119.800 -0.042 0.000 2.170 177 Q HA -0.090 4.249 4.340 -0.001 0.000 0.203 177 Q C 1.955 177.939 176.000 -0.027 0.000 0.976 177 Q CA 1.392 57.175 55.803 -0.033 0.000 0.858 177 Q CB -0.046 28.669 28.738 -0.039 0.000 0.907 177 Q HN 0.442 nan 8.270 nan 0.000 0.433 178 A N 0.372 123.158 122.820 -0.056 0.000 2.209 178 A HA 0.151 4.471 4.320 -0.001 0.000 0.212 178 A C 1.591 179.207 177.584 0.054 0.000 1.158 178 A CA 0.910 52.941 52.037 -0.009 0.000 0.742 178 A CB -0.566 18.357 19.000 -0.129 0.000 0.790 178 A HN 0.495 nan 8.150 nan 0.000 0.472 179 G N -1.607 107.186 108.800 -0.012 0.000 2.147 179 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.244 179 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.244 179 G C 0.718 175.538 174.900 -0.134 0.000 1.005 179 G CA 0.897 45.989 45.100 -0.013 0.000 0.713 179 G HN 1.710 nan 8.290 nan 0.000 0.515 180 V N -3.875 115.859 119.914 -0.300 0.000 3.253 180 V HA 0.491 4.611 4.120 -0.001 0.000 0.320 180 V C 0.713 176.336 176.094 -0.785 0.000 1.442 180 V CA -0.460 61.454 62.300 -0.643 0.000 1.097 180 V CB 0.007 31.518 31.823 -0.520 0.000 1.008 180 V HN 0.453 nan 8.190 nan 0.000 0.463 181 Y N 4.233 124.159 120.300 -0.623 0.000 2.667 181 Y HA 0.438 4.988 4.550 -0.000 0.000 0.340 181 Y C 0.589 176.327 175.900 -0.270 0.000 1.303 181 Y CA -1.437 56.438 58.100 -0.376 0.000 1.769 181 Y CB -1.260 37.068 38.460 -0.221 0.000 1.804 181 Y HN 0.442 nan 8.280 nan 0.000 0.451 182 H N 0.245 119.428 119.070 0.189 0.000 2.505 182 H HA 0.121 4.677 4.556 -0.001 0.000 0.358 182 H C 1.465 176.830 175.328 0.061 0.000 1.304 182 H CA 0.447 56.547 56.048 0.087 0.000 1.393 182 H CB 0.781 30.614 29.762 0.120 0.000 1.591 182 H HN 0.402 nan 8.280 nan 0.000 0.595 183 S N 0.606 116.407 115.700 0.168 0.000 2.399 183 S HA -0.208 4.262 4.470 -0.001 0.000 0.231 183 S C 1.387 176.064 174.600 0.130 0.000 1.022 183 S CA 1.125 59.371 58.200 0.078 0.000 0.983 183 S CB -0.324 62.903 63.200 0.046 0.000 0.803 183 S HN 0.756 nan 8.310 nan 0.000 0.480 184 N N 1.746 120.556 118.700 0.183 0.000 2.573 184 N HA -0.044 4.696 4.740 -0.001 0.000 0.187 184 N C -0.004 175.664 175.510 0.263 0.000 1.107 184 N CA 0.370 53.538 53.050 0.197 0.000 0.918 184 N CB -0.503 38.091 38.487 0.178 0.000 0.966 184 N HN 0.386 nan 8.380 nan 0.000 0.448 185 V N 1.205 121.303 119.914 0.306 0.000 2.348 185 V HA 0.196 4.316 4.120 -0.001 0.000 0.270 185 V C 0.174 176.463 176.094 0.324 0.000 1.037 185 V CA -0.832 61.687 62.300 0.366 0.000 0.872 185 V CB 0.794 32.905 31.823 0.480 0.000 1.002 185 V HN 0.201 nan 8.190 nan 0.000 0.464 186 K N 4.498 125.016 120.400 0.197 0.000 2.206 186 K HA 0.696 5.015 4.320 -0.001 0.000 0.264 186 K C -1.355 175.175 176.600 -0.116 0.000 0.967 186 K CA -0.516 55.798 56.287 0.044 0.000 0.844 186 K CB 1.875 34.323 32.500 -0.087 0.000 1.099 186 K HN 0.439 nan 8.250 nan 0.000 0.441 187 V N 4.844 124.720 119.914 -0.064 0.000 2.384 187 V HA 0.316 4.436 4.120 -0.001 0.000 0.287 187 V C -0.776 175.263 176.094 -0.092 0.000 1.020 187 V CA -0.889 61.358 62.300 -0.090 0.000 0.850 187 V CB 1.584 33.428 31.823 0.035 0.000 0.987 187 V HN 0.563 nan 8.190 nan 0.000 0.436 188 V N 4.585 124.348 119.914 -0.251 0.000 2.334 188 V HA 0.716 4.835 4.120 -0.001 0.000 0.281 188 V C 0.087 176.257 176.094 0.126 0.000 1.016 188 V CA 0.259 62.481 62.300 -0.130 0.000 0.832 188 V CB 1.433 32.940 31.823 -0.526 0.000 0.999 188 V HN 0.954 nan 8.190 nan 0.000 0.439 189 S N 3.928 119.806 115.700 0.297 0.000 2.843 189 S HA 0.465 4.935 4.470 -0.001 0.000 0.301 189 S C -1.191 173.512 174.600 0.172 0.000 1.206 189 S CA -0.793 57.482 58.200 0.125 0.000 0.875 189 S CB 1.679 64.774 63.200 -0.175 0.000 1.248 189 S HN 0.646 nan 8.310 nan 0.000 0.555 190 N N 1.690 120.410 118.700 0.032 0.000 2.439 190 N HA 0.354 5.093 4.740 -0.001 0.000 0.243 190 N C -1.106 174.476 175.510 0.120 0.000 1.088 190 N CA 0.216 53.352 53.050 0.142 0.000 0.940 190 N CB -0.196 38.345 38.487 0.089 0.000 1.180 190 N HN 0.318 nan 8.380 nan 0.000 0.505 194 F N 2.204 122.093 119.950 -0.102 0.000 2.480 194 F HA 0.356 4.883 4.527 -0.000 0.000 0.329 194 F C 0.883 176.648 175.800 -0.058 0.000 1.091 194 F CA -0.726 57.222 58.000 -0.088 0.000 0.972 194 F CB 1.286 40.239 39.000 -0.078 0.000 1.150 194 F HN 0.186 nan 8.300 nan 0.000 0.467 195 D N 0.845 121.334 120.400 0.148 0.000 2.451 195 D HA 0.088 4.728 4.640 -0.001 0.000 0.259 195 D C 0.838 177.176 176.300 0.063 0.000 1.201 195 D CA -0.322 53.721 54.000 0.072 0.000 1.028 195 D CB 0.365 41.192 40.800 0.044 0.000 1.095 195 D HN 0.615 nan 8.370 nan 0.000 0.539 196 E N -0.598 119.622 120.200 0.034 0.000 2.147 196 E HA -0.205 4.145 4.350 -0.001 0.000 0.199 196 E C 0.929 177.534 176.600 0.007 0.000 1.005 196 E CA 1.134 57.544 56.400 0.018 0.000 0.810 196 E CB -0.217 29.489 29.700 0.010 0.000 0.736 196 E HN 0.439 nan 8.360 nan 0.000 0.460 197 N N -0.184 118.522 118.700 0.010 0.000 2.383 197 N HA 0.010 4.749 4.740 -0.001 0.000 0.192 197 N C 0.847 176.343 175.510 -0.024 0.000 1.141 197 N CA 0.838 53.884 53.050 -0.006 0.000 0.851 197 N CB 0.946 39.432 38.487 -0.001 0.000 0.976 197 N HN 0.229 nan 8.380 nan 0.000 0.465 198 G N 0.488 109.279 108.800 -0.015 0.000 2.221 198 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.265 198 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.265 198 G C -0.260 174.609 174.900 -0.051 0.000 1.041 198 G CA 0.131 45.166 45.100 -0.109 0.000 0.807 198 G HN 0.204 nan 8.290 nan 0.000 0.502 199 V N 1.020 121.013 119.914 0.133 0.000 2.417 199 V HA 0.580 4.700 4.120 -0.001 0.000 0.291 199 V C 0.819 177.090 176.094 0.294 0.000 1.024 199 V CA -0.849 61.565 62.300 0.190 0.000 0.861 199 V CB 1.679 33.548 31.823 0.077 0.000 0.985 199 V HN 0.642 nan 8.190 nan 0.000 0.436 200 L N 5.667 127.065 121.223 0.291 0.000 2.640 200 L HA 0.029 4.369 4.340 -0.001 0.000 0.280 200 L C 1.160 177.956 176.870 -0.123 0.000 1.229 200 L CA 1.137 55.896 54.840 -0.135 0.000 0.919 200 L CB 0.038 41.955 42.059 -0.237 0.000 1.168 200 L HN 0.886 nan 8.230 nan 0.000 0.496 201 K N 3.309 123.589 120.400 -0.199 0.000 2.440 201 K HA 0.592 4.912 4.320 -0.001 0.000 0.207 201 K C 0.354 176.892 176.600 -0.103 0.000 1.112 201 K CA 0.120 56.345 56.287 -0.103 0.000 1.036 201 K CB 0.638 33.108 32.500 -0.050 0.000 0.935 201 K HN 0.762 nan 8.250 nan 0.000 0.564 202 G N 0.403 109.073 108.800 -0.217 0.000 2.323 202 G HA2 0.351 4.311 3.960 -0.001 0.000 0.291 202 G HA3 0.351 4.311 3.960 -0.001 0.000 0.291 202 G C -2.059 172.655 174.900 -0.310 0.000 1.278 202 G CA -0.989 44.058 45.100 -0.089 0.000 0.860 202 G HN 0.009 nan 8.290 nan 0.000 0.504 203 F N 0.887 120.781 119.950 -0.093 0.000 2.546 203 F HA 0.613 5.139 4.527 -0.001 0.000 0.320 203 F C 0.702 176.486 175.800 -0.026 0.000 1.076 203 F CA -0.704 57.238 58.000 -0.096 0.000 0.928 203 F CB 2.417 41.363 39.000 -0.091 0.000 1.189 203 F HN 0.191 nan 8.300 nan 0.000 0.465 204 K N 1.520 121.999 120.400 0.132 0.000 2.185 204 K HA 0.587 4.906 4.320 -0.001 0.000 0.271 204 K C 0.509 177.196 176.600 0.145 0.000 1.013 204 K CA 0.154 56.504 56.287 0.105 0.000 0.943 204 K CB 0.890 33.437 32.500 0.078 0.000 0.998 204 K HN 0.884 nan 8.250 nan 0.000 0.468 205 G N 1.930 110.792 108.800 0.104 0.000 2.593 205 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.237 205 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.237 205 G C -0.970 173.994 174.900 0.106 0.000 1.312 205 G CA -0.608 44.550 45.100 0.098 0.000 0.896 205 G HN 0.632 nan 8.290 nan 0.000 0.574 206 E N -0.450 119.811 120.200 0.101 0.000 2.266 206 E HA 0.470 4.820 4.350 -0.001 0.000 0.277 206 E C 0.254 176.912 176.600 0.096 0.000 1.018 206 E CA -0.855 55.603 56.400 0.096 0.000 0.840 206 E CB 1.892 31.645 29.700 0.088 0.000 1.082 206 E HN 0.609 nan 8.360 nan 0.000 0.395 207 L N 4.030 125.300 121.223 0.079 0.000 2.559 207 L HA 0.073 4.413 4.340 -0.001 0.000 0.274 207 L C -0.835 176.017 176.870 -0.030 0.000 1.205 207 L CA 0.753 55.617 54.840 0.041 0.000 0.907 207 L CB 0.088 42.157 42.059 0.016 0.000 1.153 207 L HN 0.418 nan 8.230 nan 0.000 0.490 208 I N 5.926 126.472 120.570 -0.040 0.000 2.331 208 I HA 0.350 4.519 4.170 -0.001 0.000 0.292 208 I C -0.128 175.792 176.117 -0.327 0.000 0.998 208 I CA -0.511 60.702 61.300 -0.145 0.000 1.267 208 I CB 0.705 38.719 38.000 0.023 0.000 1.386 208 I HN 0.804 nan 8.210 nan 0.000 0.476 209 H N 3.115 121.879 119.070 -0.509 0.000 2.949 209 H HA 0.372 4.928 4.556 -0.001 0.000 0.310 209 H C 0.483 175.492 175.328 -0.531 0.000 1.405 209 H CA -0.934 54.591 56.048 -0.871 0.000 1.253 209 H CB 0.779 29.667 29.762 -1.458 0.000 1.932 209 H HN 0.128 nan 8.280 nan 0.000 0.602 210 V N -0.421 119.329 119.914 -0.273 0.000 2.568 210 V HA -0.161 3.959 4.120 -0.001 0.000 0.253 210 V C 0.470 176.365 176.094 -0.332 0.000 1.072 210 V CA 1.884 63.973 62.300 -0.352 0.000 1.084 210 V CB -0.921 30.587 31.823 -0.526 0.000 0.676 210 V HN 0.645 nan 8.190 nan 0.000 0.469 211 F N 0.997 120.925 119.950 -0.036 0.000 2.678 211 F HA 0.322 4.849 4.527 -0.001 0.000 0.305 211 F C 1.369 176.992 175.800 -0.295 0.000 1.090 211 F CA 0.048 57.952 58.000 -0.161 0.000 1.272 211 F CB -0.286 38.581 39.000 -0.222 0.000 1.060 211 F HN 0.493 nan 8.300 nan 0.000 0.576 212 N N -0.152 118.274 118.700 -0.456 0.000 2.338 212 N HA 0.036 4.775 4.740 -0.001 0.000 0.251 212 N C 0.691 176.168 175.510 -0.055 0.000 1.199 212 N CA -0.035 52.895 53.050 -0.200 0.000 0.879 212 N CB -0.319 37.930 38.487 -0.397 0.000 1.159 212 N HN 0.102 nan 8.380 nan 0.000 0.514 213 K N -0.434 119.923 120.400 -0.072 0.000 2.365 213 K HA -0.143 4.176 4.320 -0.001 0.000 0.199 213 K C 1.273 178.033 176.600 0.267 0.000 1.045 213 K CA 0.685 56.931 56.287 -0.068 0.000 0.962 213 K CB -0.198 32.017 32.500 -0.474 0.000 0.759 213 K HN 0.392 nan 8.250 nan 0.000 0.469 214 H N 1.919 121.082 119.070 0.156 0.000 2.353 214 H HA -0.161 4.395 4.556 -0.001 0.000 0.298 214 H C 1.377 176.812 175.328 0.179 0.000 1.103 214 H CA 2.098 58.243 56.048 0.162 0.000 1.293 214 H CB 0.117 29.953 29.762 0.123 0.000 1.372 214 H HN 0.149 nan 8.280 nan 0.000 0.501 215 D N -0.471 120.033 120.400 0.173 0.000 2.084 215 D HA -0.107 4.532 4.640 -0.001 0.000 0.194 215 D C 2.465 178.825 176.300 0.101 0.000 0.990 215 D CA 1.517 55.583 54.000 0.111 0.000 0.826 215 D CB -1.011 39.898 40.800 0.182 0.000 0.971 215 D HN 0.606 nan 8.370 nan 0.000 0.453 216 G N 0.783 109.737 108.800 0.256 0.000 2.422 216 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.218 216 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.218 216 G C 1.709 176.665 174.900 0.093 0.000 1.146 216 G CA 1.243 46.508 45.100 0.274 0.000 0.769 216 G HN 0.396 nan 8.290 nan 0.000 0.547 217 A N 0.207 123.134 122.820 0.177 0.000 1.933 217 A HA 0.116 4.436 4.320 -0.001 0.000 0.218 217 A C 2.299 179.851 177.584 -0.054 0.000 1.175 217 A CA 1.281 53.340 52.037 0.036 0.000 0.628 217 A CB -0.301 18.758 19.000 0.098 0.000 0.814 217 A HN 0.305 nan 8.150 nan 0.000 0.444 218 L N -0.661 120.497 121.223 -0.109 0.000 2.240 218 L HA 0.021 4.361 4.340 -0.001 0.000 0.211 218 L C 1.650 178.515 176.870 -0.008 0.000 1.106 218 L CA 1.459 56.237 54.840 -0.105 0.000 0.793 218 L CB -0.216 41.723 42.059 -0.201 0.000 0.927 218 L HN 0.226 nan 8.230 nan 0.000 0.446 219 K N 0.008 120.420 120.400 0.020 0.000 2.745 219 K HA 0.137 4.456 4.320 -0.001 0.000 0.223 219 K C 0.225 176.866 176.600 0.067 0.000 1.057 219 K CA -0.003 56.311 56.287 0.046 0.000 1.217 219 K CB -0.107 32.424 32.500 0.052 0.000 0.993 219 K HN 0.186 nan 8.250 nan 0.000 0.478 220 N N 0.418 119.182 118.700 0.106 0.000 2.536 220 N HA -0.015 4.724 4.740 -0.001 0.000 0.286 220 N C 0.667 176.301 175.510 0.206 0.000 1.577 220 N CA 0.164 53.303 53.050 0.149 0.000 0.883 220 N CB 1.176 39.772 38.487 0.181 0.000 1.390 220 N HN 0.194 nan 8.380 nan 0.000 0.491 221 T N -1.353 113.292 114.554 0.151 0.000 2.684 221 T HA -0.169 4.181 4.350 -0.001 0.000 0.267 221 T C 1.308 176.068 174.700 0.100 0.000 1.036 221 T CA 1.219 63.402 62.100 0.138 0.000 1.148 221 T CB -0.120 68.794 68.868 0.075 0.000 0.863 221 T HN 0.147 nan 8.240 nan 0.000 0.436 222 D N 0.853 121.295 120.400 0.070 0.000 2.230 222 D HA -0.261 4.379 4.640 -0.001 0.000 0.189 222 D C 1.767 178.078 176.300 0.019 0.000 1.006 222 D CA 2.132 56.157 54.000 0.043 0.000 0.853 222 D CB -0.701 40.127 40.800 0.048 0.000 0.959 222 D HN 0.503 nan 8.370 nan 0.000 0.449 223 Y N 0.920 121.143 120.300 -0.129 0.000 2.053 223 Y HA -0.279 4.271 4.550 -0.001 0.000 0.277 223 Y C 2.415 178.107 175.900 -0.347 0.000 1.159 223 Y CA 1.690 59.613 58.100 -0.294 0.000 1.125 223 Y CB -0.709 37.453 38.460 -0.496 0.000 0.969 223 Y HN -0.142 nan 8.280 nan 0.000 0.492 224 F N 0.007 119.915 119.950 -0.071 0.000 2.325 224 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 224 F C 2.769 178.479 175.800 -0.150 0.000 1.090 224 F CA 1.274 59.173 58.000 -0.169 0.000 1.392 224 F CB -0.941 38.002 39.000 -0.096 0.000 1.053 224 F HN 0.174 nan 8.300 nan 0.000 0.521 225 S N -0.684 115.041 115.700 0.042 0.000 2.436 225 S HA -0.169 4.301 4.470 -0.001 0.000 0.228 225 S C 1.764 176.339 174.600 -0.042 0.000 1.014 225 S CA 0.590 58.795 58.200 0.009 0.000 0.950 225 S CB -0.624 62.586 63.200 0.016 0.000 0.784 225 S HN 0.457 nan 8.310 nan 0.000 0.504 226 Q N 0.479 120.221 119.800 -0.097 0.000 2.291 226 Q HA 0.163 4.503 4.340 -0.001 0.000 0.206 226 Q C 0.904 176.822 176.000 -0.136 0.000 0.976 226 Q CA 0.827 56.559 55.803 -0.119 0.000 0.875 226 Q CB -0.269 28.375 28.738 -0.156 0.000 0.927 226 Q HN 0.562 nan 8.270 nan 0.000 0.450 227 L N -0.028 121.096 121.223 -0.164 0.000 3.062 227 L HA 0.169 4.508 4.340 -0.001 0.000 0.255 227 L C 1.160 178.005 176.870 -0.042 0.000 1.274 227 L CA -0.164 54.594 54.840 -0.136 0.000 1.047 227 L CB 0.239 42.151 42.059 -0.246 0.000 1.402 227 L HN 0.014 nan 8.230 nan 0.000 0.550 228 K N 0.307 120.690 120.400 -0.029 0.000 2.103 228 K HA -0.175 4.145 4.320 -0.001 0.000 0.207 228 K C 1.164 177.762 176.600 -0.003 0.000 1.048 228 K CA 1.481 57.763 56.287 -0.007 0.000 0.930 228 K CB 0.142 32.636 32.500 -0.010 0.000 0.716 228 K HN 0.331 nan 8.250 nan 0.000 0.444 229 D N 0.568 120.964 120.400 -0.007 0.000 2.269 229 D HA -0.076 4.564 4.640 -0.001 0.000 0.208 229 D C 0.003 176.310 176.300 0.011 0.000 0.963 229 D CA 0.802 54.802 54.000 0.001 0.000 0.864 229 D CB -0.281 40.518 40.800 -0.002 0.000 0.936 229 D HN 0.176 nan 8.370 nan 0.000 0.505 230 N N 0.319 119.026 118.700 0.012 0.000 3.050 230 N HA 0.019 4.759 4.740 -0.001 0.000 0.289 230 N C 0.648 176.185 175.510 0.045 0.000 1.209 230 N CA -0.118 52.951 53.050 0.032 0.000 1.154 230 N CB 0.408 38.915 38.487 0.034 0.000 1.444 230 N HN -0.071 nan 8.380 nan 0.000 0.529 231 S N -0.986 114.738 115.700 0.039 0.000 2.593 231 S HA 0.125 4.595 4.470 -0.001 0.000 0.217 231 S C 0.401 175.035 174.600 0.057 0.000 0.966 231 S CA -0.310 57.909 58.200 0.032 0.000 0.914 231 S CB 0.051 63.259 63.200 0.013 0.000 0.776 231 S HN 0.225 nan 8.310 nan 0.000 0.523 232 N N 1.633 120.384 118.700 0.085 0.000 2.424 232 N HA 0.590 5.330 4.740 -0.001 0.000 0.271 232 N C -1.401 174.172 175.510 0.106 0.000 0.985 232 N CA -0.350 52.772 53.050 0.120 0.000 0.921 232 N CB 1.330 39.892 38.487 0.125 0.000 1.149 232 N HN 0.195 nan 8.380 nan 0.000 0.492 233 I N 2.112 122.749 120.570 0.112 0.000 2.509 233 I HA 0.443 4.613 4.170 -0.001 0.000 0.293 233 I C -0.014 176.182 176.117 0.131 0.000 1.020 233 I CA -0.420 60.953 61.300 0.122 0.000 1.088 233 I CB 1.881 39.945 38.000 0.107 0.000 1.267 233 I HN 0.307 nan 8.210 nan 0.000 0.430 234 I N 6.325 126.985 120.570 0.151 0.000 2.330 234 I HA 0.380 4.550 4.170 -0.001 0.000 0.289 234 I C -0.646 175.592 176.117 0.201 0.000 1.001 234 I CA -0.547 60.854 61.300 0.167 0.000 1.193 234 I CB 1.277 39.380 38.000 0.173 0.000 1.345 234 I HN 0.383 nan 8.210 nan 0.000 0.461 235 L N 8.129 129.468 121.223 0.194 0.000 2.295 235 L HA 0.626 4.965 4.340 -0.001 0.000 0.285 235 L C -1.283 175.735 176.870 0.247 0.000 1.035 235 L CA -0.440 54.534 54.840 0.222 0.000 0.806 235 L CB 0.970 43.141 42.059 0.185 0.000 1.214 235 L HN 0.502 nan 8.230 nan 0.000 0.426 236 L N 5.304 126.683 121.223 0.260 0.000 2.386 236 L HA 0.917 5.257 4.340 -0.001 0.000 0.271 236 L C 0.066 177.089 176.870 0.255 0.000 0.993 236 L CA -0.333 54.652 54.840 0.241 0.000 0.819 236 L CB 1.878 44.063 42.059 0.210 0.000 1.294 236 L HN 0.687 nan 8.230 nan 0.000 0.414 237 G N 0.122 109.073 108.800 0.251 0.000 2.692 237 G HA2 0.462 4.421 3.960 -0.001 0.000 0.291 237 G HA3 0.462 4.421 3.960 -0.001 0.000 0.291 237 G C -0.861 174.137 174.900 0.164 0.000 1.423 237 G CA -0.270 44.978 45.100 0.245 0.000 0.843 237 G HN 0.651 nan 8.290 nan 0.000 0.486 238 D N -1.700 118.803 120.400 0.172 0.000 2.469 238 D HA 0.117 4.757 4.640 -0.001 0.000 0.213 238 D C 0.799 177.268 176.300 0.281 0.000 1.135 238 D CA 0.444 54.556 54.000 0.186 0.000 0.834 238 D CB 0.692 41.570 40.800 0.129 0.000 1.009 238 D HN 0.508 nan 8.370 nan 0.000 0.507 239 S N -0.704 115.151 115.700 0.259 0.000 2.634 239 S HA 0.258 4.728 4.470 -0.001 0.000 0.296 239 S C 0.930 175.643 174.600 0.187 0.000 1.104 239 S CA -0.567 57.788 58.200 0.260 0.000 0.920 239 S CB 2.834 66.128 63.200 0.157 0.000 1.111 239 S HN -0.219 nan 8.310 nan 0.000 0.493 240 Q N 1.170 121.046 119.800 0.128 0.000 2.135 240 Q HA -0.025 4.315 4.340 -0.001 0.000 0.204 240 Q C 2.145 178.182 176.000 0.060 0.000 0.981 240 Q CA 2.123 57.940 55.803 0.023 0.000 0.856 240 Q CB -1.191 27.588 28.738 0.069 0.000 0.902 240 Q HN 0.994 nan 8.270 nan 0.000 0.425 241 G N 1.397 110.282 108.800 0.142 0.000 2.450 241 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.220 241 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.220 241 G C 0.920 175.845 174.900 0.041 0.000 1.130 241 G CA 0.932 46.107 45.100 0.124 0.000 0.760 241 G HN 0.293 nan 8.290 nan 0.000 0.557 242 D N 0.318 120.749 120.400 0.051 0.000 2.350 242 D HA -0.020 4.620 4.640 -0.001 0.000 0.216 242 D C 2.429 178.760 176.300 0.051 0.000 0.968 242 D CA 0.190 54.227 54.000 0.061 0.000 0.894 242 D CB -0.051 40.840 40.800 0.152 0.000 0.909 242 D HN 0.321 nan 8.370 nan 0.000 0.520 243 L N 0.156 121.357 121.223 -0.037 0.000 2.362 243 L HA -0.095 4.245 4.340 -0.001 0.000 0.219 243 L C 1.333 178.188 176.870 -0.026 0.000 1.134 243 L CA 0.713 55.473 54.840 -0.132 0.000 0.807 243 L CB -0.019 41.880 42.059 -0.267 0.000 0.927 243 L HN -0.089 nan 8.230 nan 0.000 0.447 247 D N 0.674 121.018 120.400 -0.093 0.000 2.310 247 D HA 0.026 4.665 4.640 -0.001 0.000 0.212 247 D C 1.817 178.002 176.300 -0.192 0.000 0.965 247 D CA 1.727 55.685 54.000 -0.070 0.000 0.879 247 D CB -0.047 40.802 40.800 0.082 0.000 0.921 247 D HN 0.520 nan 8.370 nan 0.000 0.510 248 G N -0.162 108.414 108.800 -0.373 0.000 2.985 248 G HA2 0.059 4.018 3.960 -0.001 0.000 0.209 248 G HA3 0.059 4.018 3.960 -0.001 0.000 0.209 248 G C 0.527 175.073 174.900 -0.589 0.000 1.165 248 G CA -0.184 44.651 45.100 -0.443 0.000 0.776 248 G HN 0.084 nan 8.290 nan 0.000 0.541 249 V N 1.791 121.334 119.914 -0.617 0.000 2.479 249 V HA 0.306 4.426 4.120 -0.001 0.000 0.281 249 V C 1.778 177.768 176.094 -0.173 0.000 1.031 249 V CA 0.162 62.197 62.300 -0.441 0.000 1.038 249 V CB 0.499 32.127 31.823 -0.325 0.000 0.981 249 V HN 0.398 nan 8.190 nan 0.000 0.478 250 A N 5.549 128.325 122.820 -0.073 0.000 1.870 250 A HA -0.199 4.121 4.320 -0.001 0.000 0.219 250 A C 1.053 178.616 177.584 -0.035 0.000 1.286 250 A CA 1.933 53.955 52.037 -0.026 0.000 0.682 250 A CB -0.337 18.670 19.000 0.011 0.000 0.844 250 A HN 0.778 nan 8.150 nan 0.000 0.460 251 N N -1.749 116.934 118.700 -0.029 0.000 2.249 251 N HA 0.500 5.239 4.740 -0.001 0.000 0.296 251 N C -1.924 173.566 175.510 -0.034 0.000 1.051 251 N CA -0.322 52.709 53.050 -0.032 0.000 0.815 251 N CB 2.426 40.899 38.487 -0.024 0.000 1.487 251 N HN 0.088 nan 8.380 nan 0.000 0.475 252 V N 2.093 121.979 119.914 -0.046 0.000 2.409 252 V HA 0.242 4.362 4.120 -0.001 0.000 0.291 252 V C 0.963 177.005 176.094 -0.087 0.000 1.020 252 V CA -0.358 61.912 62.300 -0.050 0.000 0.848 252 V CB 1.868 33.662 31.823 -0.048 0.000 0.990 252 V HN 0.790 nan 8.190 nan 0.000 0.430 253 E N 2.553 122.691 120.200 -0.103 0.000 2.152 253 E HA 0.182 4.532 4.350 -0.001 0.000 0.195 253 E C -0.319 175.943 176.600 -0.562 0.000 0.934 253 E CA 0.261 56.504 56.400 -0.261 0.000 0.869 253 E CB 0.465 30.080 29.700 -0.143 0.000 0.842 253 E HN 0.856 nan 8.360 nan 0.000 0.472 254 H N -0.665 118.411 119.070 0.009 0.000 2.759 254 H HA 0.449 5.005 4.556 -0.001 0.000 0.354 254 H C -1.287 174.055 175.328 0.023 0.000 1.074 254 H CA -0.567 55.489 56.048 0.014 0.000 1.226 254 H CB 2.229 32.000 29.762 0.014 0.000 1.648 254 H HN 0.063 nan 8.280 nan 0.000 0.529 255 I N 3.482 124.126 120.570 0.123 0.000 2.466 255 I HA 0.375 4.544 4.170 -0.001 0.000 0.289 255 I C -1.703 174.476 176.117 0.102 0.000 1.026 255 I CA -1.085 60.273 61.300 0.097 0.000 1.078 255 I CB 1.125 39.158 38.000 0.054 0.000 1.249 255 I HN 0.440 nan 8.210 nan 0.000 0.429 256 L N 8.181 129.471 121.223 0.113 0.000 2.313 256 L HA 0.540 4.880 4.340 -0.001 0.000 0.283 256 L C -1.092 175.857 176.870 0.132 0.000 1.013 256 L CA -0.126 54.783 54.840 0.116 0.000 0.816 256 L CB 1.209 43.340 42.059 0.120 0.000 1.236 256 L HN 0.500 nan 8.230 nan 0.000 0.419 257 K N 6.669 127.154 120.400 0.140 0.000 2.339 257 K HA 0.555 4.874 4.320 -0.001 0.000 0.264 257 K C -1.190 175.601 176.600 0.318 0.000 0.986 257 K CA -0.287 56.125 56.287 0.209 0.000 0.866 257 K CB 1.467 34.022 32.500 0.092 0.000 1.103 257 K HN 0.517 nan 8.250 nan 0.000 0.441 258 I N 1.884 122.616 120.570 0.270 0.000 2.362 258 I HA 0.310 4.479 4.170 -0.001 0.000 0.289 258 I C 0.300 176.281 176.117 -0.227 0.000 0.994 258 I CA -0.643 60.676 61.300 0.032 0.000 1.158 258 I CB 1.982 39.954 38.000 -0.048 0.000 1.315 258 I HN 0.619 nan 8.210 nan 0.000 0.451 259 G N 5.427 113.812 108.800 -0.691 0.000 2.422 259 G HA2 0.495 4.455 3.960 -0.001 0.000 0.317 259 G HA3 0.495 4.455 3.960 -0.001 0.000 0.317 259 G C -1.248 173.288 174.900 -0.606 0.000 1.210 259 G CA -0.346 44.023 45.100 -1.218 0.000 0.930 259 G HN 0.377 nan 8.290 nan 0.000 0.468 260 Y N 1.801 121.936 120.300 -0.276 0.000 2.486 260 Y HA 0.231 4.781 4.550 -0.001 0.000 0.348 260 Y C 0.422 176.243 175.900 -0.132 0.000 1.000 260 Y CA -0.485 57.514 58.100 -0.169 0.000 1.253 260 Y CB 1.574 39.950 38.460 -0.140 0.000 1.140 260 Y HN 0.375 nan 8.280 nan 0.000 0.526 261 L N 5.164 126.326 121.223 -0.102 0.000 2.315 261 L HA 0.365 4.704 4.340 -0.001 0.000 0.278 261 L C 0.326 177.028 176.870 -0.281 0.000 1.088 261 L CA 0.227 54.890 54.840 -0.295 0.000 0.899 261 L CB -0.098 41.697 42.059 -0.441 0.000 1.277 261 L HN 0.596 nan 8.230 nan 0.000 0.431 262 N N 1.979 120.472 118.700 -0.346 0.000 2.409 262 N HA 0.033 4.773 4.740 -0.001 0.000 0.174 262 N C -0.202 174.825 175.510 -0.806 0.000 1.037 262 N CA 0.544 53.211 53.050 -0.639 0.000 0.898 262 N CB 0.291 38.232 38.487 -0.911 0.000 1.010 262 N HN 0.783 nan 8.380 nan 0.000 0.445 263 D N -1.584 118.515 120.400 -0.502 0.000 2.768 263 D HA 0.188 4.828 4.640 -0.001 0.000 0.327 263 D C -0.687 175.508 176.300 -0.174 0.000 1.302 263 D CA -0.516 53.304 54.000 -0.300 0.000 0.897 263 D CB 1.072 41.755 40.800 -0.196 0.000 1.420 263 D HN -0.134 nan 8.370 nan 0.000 0.494 264 R N -0.317 120.138 120.500 -0.076 0.000 3.405 264 R HA -0.110 4.230 4.340 -0.001 0.000 0.258 264 R C 1.088 177.323 176.300 -0.109 0.000 1.030 264 R CA 0.556 56.626 56.100 -0.051 0.000 0.691 264 R CB -2.431 27.863 30.300 -0.011 0.000 1.093 264 R HN 0.361 nan 8.270 nan 0.000 0.448 265 V N 0.146 119.986 119.914 -0.123 0.000 2.261 265 V HA -0.258 3.862 4.120 -0.001 0.000 0.246 265 V C 2.014 178.047 176.094 -0.101 0.000 1.047 265 V CA 2.331 64.542 62.300 -0.148 0.000 1.015 265 V CB -0.216 31.530 31.823 -0.129 0.000 0.642 265 V HN 0.307 nan 8.190 nan 0.000 0.446 266 D N -0.411 119.952 120.400 -0.061 0.000 2.117 266 D HA -0.179 4.461 4.640 -0.001 0.000 0.197 266 D C 2.209 178.493 176.300 -0.026 0.000 0.987 266 D CA 1.419 55.397 54.000 -0.037 0.000 0.829 266 D CB -0.259 40.527 40.800 -0.023 0.000 0.961 266 D HN 0.562 nan 8.370 nan 0.000 0.460 267 E N 0.022 120.207 120.200 -0.024 0.000 2.110 267 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 267 E C 1.735 178.337 176.600 0.003 0.000 0.988 267 E CA 0.746 57.141 56.400 -0.007 0.000 0.804 267 E CB 0.045 29.744 29.700 -0.002 0.000 0.745 267 E HN 0.272 nan 8.360 nan 0.000 0.458 268 L N 0.319 121.520 121.223 -0.036 0.000 2.590 268 L HA 0.040 4.380 4.340 -0.001 0.000 0.227 268 L C 2.187 179.069 176.870 0.020 0.000 1.099 268 L CA -0.322 54.515 54.840 -0.005 0.000 0.872 268 L CB 0.099 42.081 42.059 -0.128 0.000 1.088 268 L HN 0.170 nan 8.230 nan 0.000 0.479 269 L N 0.832 122.031 121.223 -0.039 0.000 1.989 269 L HA -0.254 4.085 4.340 -0.001 0.000 0.211 269 L C 2.428 179.351 176.870 0.089 0.000 1.071 269 L CA 2.070 56.907 54.840 -0.005 0.000 0.749 269 L CB -0.427 41.615 42.059 -0.029 0.000 0.890 269 L HN 0.280 nan 8.230 nan 0.000 0.431 270 E N -0.663 119.580 120.200 0.071 0.000 2.070 270 E HA -0.349 4.000 4.350 -0.001 0.000 0.197 270 E C 2.199 178.871 176.600 0.119 0.000 1.004 270 E CA 1.775 58.223 56.400 0.080 0.000 0.805 270 E CB -0.100 29.633 29.700 0.054 0.000 0.744 270 E HN 0.375 nan 8.360 nan 0.000 0.451 271 K N -0.308 120.187 120.400 0.158 0.000 2.057 271 K HA -0.103 4.216 4.320 -0.001 0.000 0.206 271 K C 0.330 177.060 176.600 0.216 0.000 1.050 271 K CA 0.836 57.224 56.287 0.169 0.000 0.935 271 K CB -0.509 32.099 32.500 0.181 0.000 0.715 271 K HN 0.051 nan 8.250 nan 0.000 0.439 275 S N -1.045 114.658 115.700 0.005 0.000 2.527 275 S HA 0.197 4.667 4.470 -0.001 0.000 0.227 275 S C 0.698 175.191 174.600 -0.178 0.000 1.059 275 S CA -0.087 58.047 58.200 -0.110 0.000 0.919 275 S CB 0.456 63.539 63.200 -0.195 0.000 0.805 275 S HN 0.064 nan 8.310 nan 0.000 0.500 276 Y N 2.821 123.087 120.300 -0.057 0.000 2.320 276 Y HA 0.391 4.940 4.550 -0.001 0.000 0.324 276 Y C 1.165 177.067 175.900 0.003 0.000 1.190 276 Y CA -0.638 57.443 58.100 -0.032 0.000 1.215 276 Y CB 0.717 39.154 38.460 -0.039 0.000 1.221 276 Y HN 0.049 nan 8.280 nan 0.000 0.486 277 D N 1.602 122.112 120.400 0.184 0.000 2.123 277 D HA -0.009 4.631 4.640 -0.001 0.000 0.200 277 D C 0.050 176.425 176.300 0.125 0.000 0.976 277 D CA 1.577 55.653 54.000 0.126 0.000 0.831 277 D CB 0.423 41.289 40.800 0.110 0.000 0.974 277 D HN 0.337 nan 8.370 nan 0.000 0.469 278 I N 1.194 121.836 120.570 0.119 0.000 2.436 278 I HA 0.189 4.359 4.170 -0.001 0.000 0.289 278 I C -0.705 175.390 176.117 -0.037 0.000 1.010 278 I CA -0.737 60.589 61.300 0.043 0.000 1.098 278 I CB 2.847 40.851 38.000 0.007 0.000 1.266 278 I HN -0.375 nan 8.210 nan 0.000 0.434 279 V N 7.155 127.034 119.914 -0.058 0.000 2.417 279 V HA 0.421 4.541 4.120 -0.001 0.000 0.291 279 V C -0.129 175.846 176.094 -0.197 0.000 1.024 279 V CA -0.550 61.680 62.300 -0.117 0.000 0.861 279 V CB 1.780 33.608 31.823 0.007 0.000 0.985 279 V HN 0.465 nan 8.190 nan 0.000 0.436 280 L N 5.585 126.610 121.223 -0.330 0.000 2.277 280 L HA 0.498 4.838 4.340 -0.001 0.000 0.284 280 L C -0.438 176.314 176.870 -0.197 0.000 1.028 280 L CA -0.613 54.029 54.840 -0.331 0.000 0.835 280 L CB 1.548 43.238 42.059 -0.615 0.000 1.215 280 L HN 0.365 nan 8.230 nan 0.000 0.425 281 V N 4.268 124.103 119.914 -0.132 0.000 2.368 281 V HA 0.153 4.273 4.120 -0.001 0.000 0.266 281 V C 0.537 176.584 176.094 -0.078 0.000 1.045 281 V CA -0.629 61.604 62.300 -0.112 0.000 0.899 281 V CB 0.619 32.383 31.823 -0.098 0.000 1.006 281 V HN 0.761 nan 8.190 nan 0.000 0.470 282 K N 2.197 122.545 120.400 -0.087 0.000 3.257 282 K HA -0.205 4.114 4.320 -0.001 0.000 0.270 282 K C -0.062 176.541 176.600 0.004 0.000 0.984 282 K CA 0.592 56.839 56.287 -0.066 0.000 0.739 282 K CB -0.507 31.953 32.500 -0.066 0.000 1.351 282 K HN 0.804 nan 8.250 nan 0.000 0.463 283 E N 1.186 121.424 120.200 0.064 0.000 2.176 283 E HA 0.184 4.533 4.350 -0.001 0.000 0.267 283 E C -0.059 176.625 176.600 0.140 0.000 0.893 283 E CA -0.571 55.893 56.400 0.107 0.000 0.761 283 E CB 1.005 30.769 29.700 0.108 0.000 1.133 283 E HN 0.135 nan 8.360 nan 0.000 0.409 284 E N 2.056 122.306 120.200 0.084 0.000 2.499 284 E HA 0.145 4.494 4.350 -0.001 0.000 0.199 284 E C -0.353 176.262 176.600 0.025 0.000 1.016 284 E CA -0.012 56.410 56.400 0.037 0.000 0.933 284 E CB 0.396 30.141 29.700 0.075 0.000 1.050 284 E HN 0.444 nan 8.360 nan 0.000 0.462 285 S N -0.679 115.059 115.700 0.063 0.000 2.677 285 S HA 0.523 4.993 4.470 -0.001 0.000 0.304 285 S C 0.336 174.976 174.600 0.067 0.000 1.108 285 S CA -0.733 57.498 58.200 0.051 0.000 0.944 285 S CB 1.209 64.440 63.200 0.052 0.000 1.127 285 S HN 0.082 nan 8.310 nan 0.000 0.511 286 L N 1.259 122.496 121.223 0.023 0.000 2.741 286 L HA 0.308 4.647 4.340 -0.001 0.000 0.237 286 L C 2.172 179.057 176.870 0.026 0.000 1.178 286 L CA 0.032 54.868 54.840 -0.006 0.000 0.973 286 L CB -0.268 41.697 42.059 -0.155 0.000 1.255 286 L HN 0.953 nan 8.230 nan 0.000 0.498 287 E N -0.344 119.870 120.200 0.024 0.000 2.150 287 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 287 E C 1.821 178.416 176.600 -0.007 0.000 0.985 287 E CA 1.191 57.605 56.400 0.023 0.000 0.814 287 E CB -0.146 29.567 29.700 0.022 0.000 0.752 287 E HN 0.273 nan 8.360 nan 0.000 0.466 288 V N 1.537 121.392 119.914 -0.099 0.000 2.237 288 V HA -0.258 3.862 4.120 -0.001 0.000 0.245 288 V C 2.448 178.518 176.094 -0.041 0.000 1.046 288 V CA 1.688 63.853 62.300 -0.226 0.000 1.007 288 V CB -0.368 31.164 31.823 -0.485 0.000 0.638 288 V HN 0.307 nan 8.190 nan 0.000 0.445 289 V N 0.730 120.648 119.914 0.006 0.000 2.295 289 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 289 V C 2.353 178.556 176.094 0.181 0.000 1.049 289 V CA 2.517 64.890 62.300 0.120 0.000 1.024 289 V CB -0.731 31.190 31.823 0.163 0.000 0.648 289 V HN 0.641 nan 8.190 nan 0.000 0.447 290 N N 0.888 119.698 118.700 0.183 0.000 2.192 290 N HA -0.158 4.581 4.740 -0.001 0.000 0.188 290 N C 2.055 177.645 175.510 0.133 0.000 1.013 290 N CA 1.882 55.038 53.050 0.176 0.000 0.863 290 N CB -0.556 38.026 38.487 0.158 0.000 0.990 290 N HN 0.756 nan 8.380 nan 0.000 0.430 291 S N 0.182 115.963 115.700 0.134 0.000 2.406 291 S HA 0.026 4.496 4.470 -0.001 0.000 0.228 291 S C 2.054 176.749 174.600 0.159 0.000 1.020 291 S CA 0.400 58.692 58.200 0.152 0.000 0.965 291 S CB -0.446 62.879 63.200 0.208 0.000 0.798 291 S HN 0.245 nan 8.310 nan 0.000 0.488 292 I N 1.554 122.234 120.570 0.183 0.000 2.252 292 I HA -0.098 4.072 4.170 -0.001 0.000 0.245 292 I C 2.429 178.596 176.117 0.083 0.000 1.102 292 I CA 1.004 62.391 61.300 0.145 0.000 1.385 292 I CB -0.413 37.692 38.000 0.176 0.000 1.064 292 I HN 0.261 nan 8.210 nan 0.000 0.414 293 L N 0.191 121.467 121.223 0.088 0.000 2.042 293 L HA -0.263 4.077 4.340 -0.001 0.000 0.210 293 L C 2.692 179.570 176.870 0.013 0.000 1.076 293 L CA 1.366 56.231 54.840 0.041 0.000 0.749 293 L CB -0.688 41.402 42.059 0.051 0.000 0.893 293 L HN 0.318 nan 8.230 nan 0.000 0.432 294 Q N 0.715 120.540 119.800 0.042 0.000 2.096 294 Q HA -0.206 4.134 4.340 -0.001 0.000 0.204 294 Q C 2.104 178.109 176.000 0.009 0.000 0.982 294 Q CA 1.708 57.530 55.803 0.032 0.000 0.850 294 Q CB -0.019 28.752 28.738 0.055 0.000 0.901 294 Q HN 0.226 nan 8.270 nan 0.000 0.422 295 K N -0.750 119.657 120.400 0.011 0.000 2.148 295 K HA -0.020 4.300 4.320 -0.001 0.000 0.204 295 K C 1.993 178.572 176.600 -0.035 0.000 1.050 295 K CA 1.561 57.841 56.287 -0.011 0.000 0.942 295 K CB -0.204 32.288 32.500 -0.014 0.000 0.724 295 K HN 0.282 nan 8.250 nan 0.000 0.446 296 T N 1.401 115.929 114.554 -0.042 0.000 2.939 296 T HA 0.130 4.480 4.350 -0.001 0.000 0.254 296 T C 1.302 175.934 174.700 -0.114 0.000 1.041 296 T CA 0.262 62.324 62.100 -0.063 0.000 1.142 296 T CB 0.125 68.966 68.868 -0.044 0.000 0.874 296 T HN -0.028 nan 8.240 nan 0.000 0.452 297 L N 0.000 121.119 121.223 -0.174 0.000 2.949 297 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 297 L CA 0.000 54.607 54.840 -0.388 0.000 0.813 297 L CB 0.000 41.683 42.059 -0.626 0.000 0.961 297 L HN 0.000 nan 8.230 nan 0.000 0.502