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 1qo3_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHSLRYFVTA VSRPGFGEPR YMEVGYVDNT EFVRFDSDAE NPRYEPRARW DATA SEQUENCE IEQEGPEYWE RETRRAKGNE QSFRVDLRTA LRYYNQSAGG SHTLQWMAGc DATA SEQUENCE DVESDGRLLR GYWQFAYDGC DYIALNEDLK TWTAADMAAQ ITRRKWEQAG DATA SEQUENCE AAERDRAYLE GEcVEWLRRY LKNGNATLLR TDPPKAHVTH HRRPEGDVTL DATA SEQUENCE RcWALGFYPA DITLTWQLNG EELTQEMELV ETRPAGDGTF QKWASVVVPL DATA SEQUENCE GKEQKYTcHV EHEGLPEPLT LRWG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.351 174.600 -0.415 0.000 1.055 2 S CA 0.000 58.072 58.200 -0.214 0.000 1.107 2 S CB 0.000 63.144 63.200 -0.094 0.000 0.593 3 H N 1.094 120.182 119.070 0.030 0.000 2.865 3 H HA 0.795 5.348 4.556 -0.005 0.000 0.372 3 H C -0.524 174.848 175.328 0.073 0.000 1.173 3 H CA -0.290 55.781 56.048 0.038 0.000 1.147 3 H CB 1.956 31.729 29.762 0.018 0.000 1.805 3 H HN 0.887 nan 8.280 nan 0.000 0.553 4 S N 1.298 117.134 115.700 0.227 0.000 2.564 4 S HA 0.531 4.998 4.470 -0.005 0.000 0.274 4 S C -1.480 173.256 174.600 0.226 0.000 1.124 4 S CA -0.891 57.434 58.200 0.209 0.000 0.869 4 S CB 2.275 65.586 63.200 0.185 0.000 1.105 4 S HN 0.356 nan 8.310 nan 0.000 0.472 5 L N 1.912 123.292 121.223 0.262 0.000 2.372 5 L HA 0.742 5.079 4.340 -0.005 0.000 0.274 5 L C -0.877 176.196 176.870 0.338 0.000 0.988 5 L CA -0.242 54.793 54.840 0.324 0.000 0.833 5 L CB 1.212 43.516 42.059 0.408 0.000 1.236 5 L HN 0.930 nan 8.230 nan 0.000 0.410 6 R N 4.101 124.779 120.500 0.296 0.000 2.651 6 R HA 0.571 4.908 4.340 -0.005 0.000 0.278 6 R C -1.792 174.628 176.300 0.199 0.000 1.010 6 R CA -0.714 55.547 56.100 0.268 0.000 0.896 6 R CB 2.171 32.605 30.300 0.224 0.000 1.211 6 R HN 0.446 nan 8.270 nan 0.000 0.456 7 Y N 1.418 121.779 120.300 0.102 0.000 2.341 7 Y HA 0.455 5.002 4.550 -0.005 0.000 0.338 7 Y C -0.643 175.186 175.900 -0.118 0.000 0.965 7 Y CA -0.737 57.409 58.100 0.077 0.000 1.108 7 Y CB 1.247 39.628 38.460 -0.131 0.000 1.180 7 Y HN 0.378 nan 8.280 nan 0.000 0.458 8 F N 2.729 122.701 119.950 0.036 0.000 2.426 8 F HA 0.614 5.138 4.527 -0.005 0.000 0.348 8 F C -0.388 175.377 175.800 -0.058 0.000 1.124 8 F CA -1.190 56.797 58.000 -0.023 0.000 1.008 8 F CB 1.232 40.282 39.000 0.083 0.000 1.139 8 F HN 0.078 nan 8.300 nan 0.000 0.452 9 V N 2.543 122.467 119.914 0.017 0.000 2.628 9 V HA 0.691 4.808 4.120 -0.005 0.000 0.306 9 V C -0.361 175.665 176.094 -0.113 0.000 1.045 9 V CA -0.577 61.664 62.300 -0.097 0.000 0.905 9 V CB 2.300 34.118 31.823 -0.009 0.000 0.997 9 V HN 0.780 nan 8.190 nan 0.000 0.436 10 T N 3.065 117.460 114.554 -0.264 0.000 2.916 10 T HA 0.764 5.111 4.350 -0.005 0.000 0.298 10 T C -0.586 174.004 174.700 -0.184 0.000 1.031 10 T CA -0.448 61.563 62.100 -0.148 0.000 0.993 10 T CB 1.788 70.619 68.868 -0.062 0.000 1.045 10 T HN 0.967 nan 8.240 nan 0.000 0.454 11 A N 2.528 125.338 122.820 -0.015 0.000 2.357 11 A HA 0.746 5.063 4.320 -0.005 0.000 0.295 11 A C -0.865 176.805 177.584 0.143 0.000 1.121 11 A CA -0.631 51.484 52.037 0.130 0.000 0.742 11 A CB 0.940 20.091 19.000 0.252 0.000 1.181 11 A HN 0.675 nan 8.150 nan 0.000 0.454 12 V N 2.987 122.969 119.914 0.112 0.000 2.409 12 V HA 0.515 4.632 4.120 -0.005 0.000 0.291 12 V C 0.667 176.818 176.094 0.095 0.000 1.020 12 V CA -0.337 62.014 62.300 0.085 0.000 0.848 12 V CB 1.491 33.335 31.823 0.034 0.000 0.990 12 V HN 1.066 nan 8.190 nan 0.000 0.430 13 S N 4.996 120.761 115.700 0.108 0.000 2.632 13 S HA 0.671 5.138 4.470 -0.005 0.000 0.267 13 S C 0.111 174.752 174.600 0.069 0.000 1.276 13 S CA -0.750 57.517 58.200 0.112 0.000 0.998 13 S CB 0.837 64.132 63.200 0.158 0.000 0.953 13 S HN 0.913 nan 8.310 nan 0.000 0.547 14 R N -1.051 119.506 120.500 0.095 0.000 2.672 14 R HA 0.320 4.657 4.340 -0.005 0.000 0.228 14 R C -3.416 173.017 176.300 0.223 0.000 1.501 14 R CA -1.385 54.772 56.100 0.096 0.000 1.514 14 R CB -0.582 29.762 30.300 0.074 0.000 1.489 14 R HN 0.348 nan 8.270 nan 0.000 0.747 15 P HA -0.040 nan 4.420 nan 0.000 0.261 15 P C 1.036 178.522 177.300 0.310 0.000 1.165 15 P CA 2.124 65.350 63.100 0.210 0.000 0.759 15 P CB 0.735 32.537 31.700 0.169 0.000 0.772 16 G N 1.915 110.778 108.800 0.104 0.000 2.245 16 G HA2 -0.312 3.644 3.960 -0.005 0.000 0.264 16 G HA3 -0.312 3.644 3.960 -0.005 0.000 0.264 16 G C 0.391 175.014 174.900 -0.462 0.000 0.985 16 G CA -0.046 44.953 45.100 -0.169 0.000 0.625 16 G HN 0.469 nan 8.290 nan 0.000 0.536 17 F N 1.243 121.200 119.950 0.012 0.000 2.735 17 F HA 0.565 5.089 4.527 -0.005 0.000 0.308 17 F C 1.284 177.091 175.800 0.010 0.000 1.112 17 F CA 0.176 58.181 58.000 0.008 0.000 1.235 17 F CB 1.069 40.072 39.000 0.004 0.000 1.027 17 F HN 0.863 nan 8.300 nan 0.000 0.528 18 G N -0.152 108.724 108.800 0.128 0.000 2.355 18 G HA2 0.009 3.966 3.960 -0.005 0.000 0.619 18 G HA3 0.009 3.966 3.960 -0.005 0.000 0.619 18 G C -1.179 173.774 174.900 0.088 0.000 1.337 18 G CA -1.248 43.906 45.100 0.090 0.000 0.993 18 G HN -0.171 nan 8.290 nan 0.000 0.599 19 E N 0.319 120.562 120.200 0.071 0.000 2.392 19 E HA 0.380 4.727 4.350 -0.005 0.000 0.259 19 E C -2.003 174.651 176.600 0.091 0.000 1.108 19 E CA -1.170 55.274 56.400 0.073 0.000 0.916 19 E CB 0.360 30.097 29.700 0.062 0.000 0.989 19 E HN 0.228 nan 8.360 nan 0.000 0.432 20 P HA 0.018 nan 4.420 nan 0.000 0.267 20 P C -0.407 176.973 177.300 0.133 0.000 1.200 20 P CA 0.374 63.547 63.100 0.122 0.000 0.772 20 P CB 0.435 32.223 31.700 0.147 0.000 0.855 21 R N 2.080 122.648 120.500 0.113 0.000 2.389 21 R HA 0.294 4.631 4.340 -0.005 0.000 0.295 21 R C -0.560 175.835 176.300 0.158 0.000 1.075 21 R CA -0.023 56.137 56.100 0.101 0.000 1.005 21 R CB 0.168 30.493 30.300 0.043 0.000 0.987 21 R HN 0.511 nan 8.270 nan 0.000 0.452 22 Y N 3.096 123.413 120.300 0.028 0.000 2.391 22 Y HA 0.472 5.019 4.550 -0.005 0.000 0.341 22 Y C -0.931 175.001 175.900 0.053 0.000 0.965 22 Y CA -1.187 56.931 58.100 0.030 0.000 1.067 22 Y CB 1.774 40.285 38.460 0.085 0.000 1.199 22 Y HN 0.565 nan 8.280 nan 0.000 0.450 23 M N 4.409 123.619 119.600 -0.649 0.000 2.484 23 M HA 0.500 4.977 4.480 -0.005 0.000 0.289 23 M C -2.068 173.909 176.300 -0.538 0.000 1.206 23 M CA -0.104 54.940 55.300 -0.427 0.000 0.892 23 M CB 2.327 34.788 32.600 -0.232 0.000 1.712 23 M HN 0.688 nan 8.290 nan 0.000 0.462 24 E N 2.554 122.582 120.200 -0.287 0.000 2.275 24 E HA 0.680 5.027 4.350 -0.005 0.000 0.270 24 E C -1.691 174.871 176.600 -0.063 0.000 0.882 24 E CA -0.868 55.443 56.400 -0.148 0.000 0.758 24 E CB 2.670 32.327 29.700 -0.071 0.000 1.195 24 E HN 0.504 nan 8.360 nan 0.000 0.419 25 V N 1.549 121.476 119.914 0.022 0.000 2.569 25 V HA 0.531 4.648 4.120 -0.005 0.000 0.301 25 V C 0.177 176.161 176.094 -0.184 0.000 1.044 25 V CA -0.849 61.372 62.300 -0.131 0.000 0.874 25 V CB 1.901 33.600 31.823 -0.206 0.000 1.002 25 V HN 0.763 nan 8.190 nan 0.000 0.424 26 G N 3.145 111.670 108.800 -0.457 0.000 2.367 26 G HA2 0.671 4.628 3.960 -0.005 0.000 0.314 26 G HA3 0.671 4.628 3.960 -0.005 0.000 0.314 26 G C -1.593 173.078 174.900 -0.382 0.000 1.130 26 G CA -0.266 44.379 45.100 -0.757 0.000 0.864 26 G HN 0.489 nan 8.290 nan 0.000 0.486 27 Y N 0.187 120.561 120.300 0.123 0.000 2.477 27 Y HA 0.510 5.057 4.550 -0.005 0.000 0.347 27 Y C -0.220 175.832 175.900 0.253 0.000 0.981 27 Y CA -0.955 57.316 58.100 0.285 0.000 1.033 27 Y CB 2.758 41.281 38.460 0.104 0.000 1.245 27 Y HN 0.356 nan 8.280 nan 0.000 0.455 28 V N 2.909 123.026 119.914 0.339 0.000 2.378 28 V HA 0.248 4.364 4.120 -0.005 0.000 0.288 28 V C -0.865 175.354 176.094 0.208 0.000 1.016 28 V CA -1.079 61.315 62.300 0.156 0.000 0.840 28 V CB 1.212 32.995 31.823 -0.066 0.000 0.994 28 V HN 0.896 nan 8.190 nan 0.000 0.431 29 D N 4.811 125.326 120.400 0.191 0.000 2.697 29 D HA -0.206 4.431 4.640 -0.005 0.000 0.235 29 D C 0.826 177.216 176.300 0.149 0.000 1.167 29 D CA 1.209 55.306 54.000 0.162 0.000 0.656 29 D CB -0.928 39.982 40.800 0.184 0.000 1.025 29 D HN 0.855 nan 8.370 nan 0.000 0.419 30 N N -2.548 116.232 118.700 0.132 0.000 2.900 30 N HA -0.188 4.549 4.740 -0.005 0.000 0.240 30 N C -0.539 175.146 175.510 0.291 0.000 0.953 30 N CA 1.807 54.904 53.050 0.078 0.000 0.950 30 N CB -1.044 37.435 38.487 -0.013 0.000 1.102 30 N HN 0.395 nan 8.380 nan 0.000 0.593 31 T N 0.838 115.627 114.554 0.392 0.000 2.749 31 T HA 0.208 4.554 4.350 -0.005 0.000 0.287 31 T C 0.127 175.094 174.700 0.446 0.000 0.970 31 T CA -0.534 61.826 62.100 0.434 0.000 0.980 31 T CB 1.533 70.671 68.868 0.450 0.000 0.924 31 T HN 0.121 nan 8.240 nan 0.000 0.456 32 E N 2.768 123.127 120.200 0.265 0.000 2.344 32 E HA 0.159 4.506 4.350 -0.005 0.000 0.270 32 E C -0.004 176.613 176.600 0.029 0.000 1.021 32 E CA -0.196 56.123 56.400 -0.135 0.000 0.887 32 E CB 0.304 29.836 29.700 -0.280 0.000 0.997 32 E HN 0.689 nan 8.360 nan 0.000 0.429 33 F N 3.481 123.256 119.950 -0.291 0.000 2.834 33 F HA 0.247 4.770 4.527 -0.006 0.000 0.332 33 F C -0.583 175.072 175.800 -0.241 0.000 1.056 33 F CA -0.370 57.394 58.000 -0.393 0.000 1.178 33 F CB 0.166 38.749 39.000 -0.696 0.000 1.037 33 F HN 0.126 nan 8.300 nan 0.000 0.580 34 V N -0.333 119.124 119.914 -0.762 0.000 2.971 34 V HA 0.757 4.874 4.120 -0.005 0.000 0.309 34 V C -0.936 175.067 176.094 -0.152 0.000 1.130 34 V CA -1.143 60.946 62.300 -0.351 0.000 0.964 34 V CB 1.926 33.494 31.823 -0.424 0.000 1.029 34 V HN 0.494 nan 8.190 nan 0.000 0.427 35 R N 2.434 122.956 120.500 0.036 0.000 2.604 35 R HA 0.692 5.029 4.340 -0.005 0.000 0.270 35 R C -2.594 173.559 176.300 -0.245 0.000 1.052 35 R CA -0.585 55.442 56.100 -0.122 0.000 0.902 35 R CB 2.470 32.669 30.300 -0.168 0.000 1.233 35 R HN 0.913 nan 8.270 nan 0.000 0.455 36 F N 3.495 123.087 119.950 -0.596 0.000 2.507 36 F HA 0.429 4.953 4.527 -0.005 0.000 0.328 36 F C -1.394 174.203 175.800 -0.338 0.000 1.136 36 F CA -0.615 57.024 58.000 -0.601 0.000 0.930 36 F CB 1.731 40.138 39.000 -0.988 0.000 1.166 36 F HN 0.444 nan 8.300 nan 0.000 0.436 37 D N 3.281 123.177 120.400 -0.839 0.000 2.481 37 D HA 0.154 4.791 4.640 -0.005 0.000 0.246 37 D C 0.707 176.608 176.300 -0.665 0.000 1.109 37 D CA -0.006 53.675 54.000 -0.532 0.000 0.845 37 D CB 2.163 42.761 40.800 -0.335 0.000 1.160 37 D HN 0.605 nan 8.370 nan 0.000 0.534 38 S N 2.402 117.924 115.700 -0.298 0.000 2.469 38 S HA -0.169 4.298 4.470 -0.005 0.000 0.238 38 S C 0.756 175.294 174.600 -0.103 0.000 0.998 38 S CA 0.377 58.524 58.200 -0.089 0.000 0.957 38 S CB -0.064 63.263 63.200 0.213 0.000 0.764 38 S HN 0.438 nan 8.310 nan 0.000 0.514 39 D N 1.821 122.146 120.400 -0.125 0.000 2.551 39 D HA 0.624 5.261 4.640 -0.005 0.000 0.223 39 D C -0.243 175.989 176.300 -0.113 0.000 1.144 39 D CA 0.471 54.418 54.000 -0.088 0.000 1.025 39 D CB -0.107 40.650 40.800 -0.071 0.000 1.085 39 D HN 0.580 nan 8.370 nan 0.000 0.506 40 A N 2.226 124.987 122.820 -0.100 0.000 2.583 40 A HA 0.254 4.571 4.320 -0.005 0.000 0.292 40 A C 0.669 178.219 177.584 -0.058 0.000 1.045 40 A CA -0.721 51.261 52.037 -0.093 0.000 0.672 40 A CB 0.805 19.722 19.000 -0.138 0.000 1.283 40 A HN 0.301 nan 8.150 nan 0.000 0.419 41 E N 0.230 120.405 120.200 -0.042 0.000 2.051 41 E HA -0.187 4.160 4.350 -0.005 0.000 0.192 41 E C 0.481 177.075 176.600 -0.009 0.000 0.991 41 E CA 1.734 58.122 56.400 -0.020 0.000 0.799 41 E CB 0.007 29.697 29.700 -0.016 0.000 0.748 41 E HN 0.552 nan 8.360 nan 0.000 0.449 42 N N 0.835 119.525 118.700 -0.016 0.000 2.844 42 N HA 0.175 4.911 4.740 -0.005 0.000 0.268 42 N C -2.730 172.775 175.510 -0.009 0.000 1.574 42 N CA -1.867 51.187 53.050 0.007 0.000 0.838 42 N CB 1.063 39.558 38.487 0.014 0.000 1.177 42 N HN -0.051 nan 8.380 nan 0.000 0.495 43 P HA 0.159 nan 4.420 nan 0.000 0.268 43 P C -0.702 176.617 177.300 0.032 0.000 1.205 43 P CA 0.109 63.110 63.100 -0.166 0.000 0.771 43 P CB 0.843 32.321 31.700 -0.369 0.000 0.858 44 R N 1.730 122.219 120.500 -0.019 0.000 2.734 44 R HA 0.313 4.649 4.340 -0.005 0.000 0.271 44 R C -1.369 175.119 176.300 0.313 0.000 1.021 44 R CA -0.919 55.359 56.100 0.297 0.000 0.893 44 R CB 0.014 30.443 30.300 0.216 0.000 1.244 44 R HN 0.257 nan 8.270 nan 0.000 0.464 45 Y N 1.172 121.749 120.300 0.462 0.000 2.511 45 Y HA 0.167 4.714 4.550 -0.006 0.000 0.332 45 Y C 0.385 176.463 175.900 0.298 0.000 1.177 45 Y CA 1.096 59.454 58.100 0.429 0.000 1.422 45 Y CB 0.816 39.539 38.460 0.438 0.000 1.271 45 Y HN 0.423 nan 8.280 nan 0.000 0.550 46 E N 5.989 126.381 120.200 0.319 0.000 2.256 46 E HA 0.325 4.672 4.350 -0.005 0.000 0.267 46 E C -2.645 173.973 176.600 0.031 0.000 0.892 46 E CA -2.406 53.989 56.400 -0.009 0.000 0.775 46 E CB 1.786 31.422 29.700 -0.105 0.000 1.207 46 E HN 0.320 nan 8.360 nan 0.000 0.420 47 P HA 0.122 nan 4.420 nan 0.000 0.275 47 P C -0.207 177.036 177.300 -0.096 0.000 1.227 47 P CA -0.229 62.845 63.100 -0.042 0.000 0.781 47 P CB 1.156 32.741 31.700 -0.193 0.000 0.906 48 R N 0.798 121.229 120.500 -0.113 0.000 2.517 48 R HA 0.424 4.761 4.340 -0.005 0.000 0.265 48 R C 0.415 176.614 176.300 -0.169 0.000 0.921 48 R CA -0.105 55.911 56.100 -0.140 0.000 1.054 48 R CB 0.601 30.809 30.300 -0.152 0.000 1.340 48 R HN 0.541 nan 8.270 nan 0.000 0.551 49 A N 0.500 123.147 122.820 -0.288 0.000 2.401 49 A HA 0.522 4.839 4.320 -0.005 0.000 0.310 49 A C 0.665 178.010 177.584 -0.398 0.000 1.075 49 A CA -0.612 51.171 52.037 -0.423 0.000 0.746 49 A CB 2.041 20.474 19.000 -0.944 0.000 1.277 49 A HN 0.056 nan 8.150 nan 0.000 0.425 50 R N 1.160 121.539 120.500 -0.203 0.000 2.152 50 R HA -0.093 4.244 4.340 -0.005 0.000 0.232 50 R C 1.297 177.604 176.300 0.011 0.000 1.117 50 R CA 2.256 58.320 56.100 -0.061 0.000 0.981 50 R CB -0.104 30.215 30.300 0.031 0.000 0.870 50 R HN 0.926 nan 8.270 nan 0.000 0.451 51 W N -0.868 120.474 121.300 0.070 0.000 2.961 51 W HA 0.018 4.674 4.660 -0.006 0.000 0.240 51 W C 0.838 177.419 176.519 0.104 0.000 1.305 51 W CA -0.195 57.191 57.345 0.067 0.000 1.465 51 W CB -0.283 29.198 29.460 0.036 0.000 1.135 51 W HN 0.075 nan 8.180 nan 0.000 0.688 52 I N 1.319 121.839 120.570 -0.084 0.000 3.968 52 I HA 0.036 4.203 4.170 -0.005 0.000 0.328 52 I C 1.984 178.257 176.117 0.260 0.000 1.290 52 I CA 0.593 61.938 61.300 0.075 0.000 1.163 52 I CB -0.155 37.826 38.000 -0.032 0.000 1.024 52 I HN -0.167 nan 8.210 nan 0.000 0.413 53 E N 0.433 120.738 120.200 0.174 0.000 2.338 53 E HA -0.231 4.116 4.350 -0.005 0.000 0.197 53 E C 1.558 178.286 176.600 0.214 0.000 1.007 53 E CA 0.872 57.382 56.400 0.183 0.000 0.849 53 E CB -0.081 29.652 29.700 0.055 0.000 0.774 53 E HN 0.680 nan 8.360 nan 0.000 0.506 54 Q N 0.804 120.719 119.800 0.193 0.000 2.444 54 Q HA 0.022 4.359 4.340 -0.005 0.000 0.206 54 Q C -0.031 176.067 176.000 0.164 0.000 0.948 54 Q CA 0.357 56.256 55.803 0.160 0.000 0.946 54 Q CB 0.198 29.016 28.738 0.134 0.000 1.027 54 Q HN 0.010 nan 8.270 nan 0.000 0.513 55 E N 2.033 122.346 120.200 0.189 0.000 2.316 55 E HA 0.231 4.578 4.350 -0.005 0.000 0.275 55 E C 0.205 176.970 176.600 0.276 0.000 1.029 55 E CA 0.184 56.603 56.400 0.031 0.000 0.871 55 E CB 1.037 30.383 29.700 -0.589 0.000 1.022 55 E HN 0.364 nan 8.360 nan 0.000 0.418 56 G N 3.598 112.523 108.800 0.208 0.000 2.667 56 G HA2 0.090 4.047 3.960 -0.005 0.000 0.250 56 G HA3 0.090 4.047 3.960 -0.005 0.000 0.250 56 G C -1.289 173.861 174.900 0.417 0.000 1.212 56 G CA -0.845 44.422 45.100 0.278 0.000 0.874 56 G HN 0.326 nan 8.290 nan 0.000 0.561 57 P HA -0.189 nan 4.420 nan 0.000 0.216 57 P C 1.410 178.904 177.300 0.323 0.000 1.150 57 P CA 1.292 64.619 63.100 0.377 0.000 0.843 57 P CB 0.146 31.981 31.700 0.226 0.000 0.787 58 E N -0.078 120.262 120.200 0.233 0.000 2.070 58 E HA -0.238 4.109 4.350 -0.005 0.000 0.197 58 E C 2.116 178.806 176.600 0.150 0.000 1.004 58 E CA 1.286 57.789 56.400 0.170 0.000 0.805 58 E CB -0.867 28.922 29.700 0.148 0.000 0.744 58 E HN 0.228 nan 8.360 nan 0.000 0.451 59 Y N -0.232 120.070 120.300 0.004 0.000 2.128 59 Y HA -0.244 4.303 4.550 -0.005 0.000 0.284 59 Y C 2.000 177.733 175.900 -0.278 0.000 1.154 59 Y CA 2.476 60.466 58.100 -0.182 0.000 1.149 59 Y CB -0.792 37.494 38.460 -0.290 0.000 0.976 59 Y HN 0.064 nan 8.280 nan 0.000 0.505 60 W N 0.875 122.321 121.300 0.243 0.000 2.388 60 W HA -0.067 4.591 4.660 -0.003 0.000 0.294 60 W C 2.314 178.862 176.519 0.048 0.000 1.212 60 W CA 1.421 58.846 57.345 0.132 0.000 1.271 60 W CB -0.311 29.274 29.460 0.208 0.000 1.126 60 W HN 0.079 nan 8.180 nan 0.000 0.535 61 E N 0.181 120.525 120.200 0.240 0.000 2.107 61 E HA -0.175 4.172 4.350 -0.005 0.000 0.191 61 E C 2.169 178.800 176.600 0.052 0.000 0.982 61 E CA 0.764 57.257 56.400 0.154 0.000 0.809 61 E CB -0.328 29.453 29.700 0.135 0.000 0.756 61 E HN 0.249 nan 8.360 nan 0.000 0.459 62 R N 1.175 121.654 120.500 -0.035 0.000 2.073 62 R HA -0.153 4.183 4.340 -0.005 0.000 0.234 62 R C 1.927 178.112 176.300 -0.192 0.000 1.134 62 R CA 1.242 57.273 56.100 -0.115 0.000 0.952 62 R CB 0.083 30.284 30.300 -0.166 0.000 0.850 62 R HN 0.070 nan 8.270 nan 0.000 0.433 63 E N -0.223 119.772 120.200 -0.340 0.000 2.150 63 E HA -0.104 4.242 4.350 -0.005 0.000 0.193 63 E C 1.898 178.494 176.600 -0.006 0.000 0.985 63 E CA 1.394 57.549 56.400 -0.409 0.000 0.814 63 E CB -0.166 28.985 29.700 -0.915 0.000 0.752 63 E HN 0.373 nan 8.360 nan 0.000 0.466 64 T N 1.033 115.671 114.554 0.141 0.000 2.821 64 T HA -0.086 4.261 4.350 -0.005 0.000 0.267 64 T C 1.911 176.642 174.700 0.051 0.000 1.046 64 T CA 0.856 63.099 62.100 0.238 0.000 1.139 64 T CB -0.017 69.028 68.868 0.294 0.000 0.871 64 T HN 0.130 nan 8.240 nan 0.000 0.454 65 R N 0.560 121.073 120.500 0.021 0.000 2.092 65 R HA 0.024 4.361 4.340 -0.005 0.000 0.231 65 R C 2.681 178.949 176.300 -0.053 0.000 1.119 65 R CA 1.029 57.121 56.100 -0.013 0.000 0.970 65 R CB -0.212 30.082 30.300 -0.010 0.000 0.864 65 R HN 0.290 nan 8.270 nan 0.000 0.440 66 R N 0.829 121.286 120.500 -0.071 0.000 2.073 66 R HA -0.109 4.228 4.340 -0.005 0.000 0.234 66 R C 2.166 178.430 176.300 -0.061 0.000 1.134 66 R CA 1.564 57.619 56.100 -0.074 0.000 0.952 66 R CB -0.248 29.977 30.300 -0.125 0.000 0.850 66 R HN 0.195 nan 8.270 nan 0.000 0.433 67 A N 1.220 123.980 122.820 -0.100 0.000 1.902 67 A HA -0.176 4.141 4.320 -0.005 0.000 0.217 67 A C 2.006 179.373 177.584 -0.363 0.000 1.181 67 A CA 1.672 53.550 52.037 -0.265 0.000 0.623 67 A CB -0.336 18.163 19.000 -0.835 0.000 0.818 67 A HN 0.367 nan 8.150 nan 0.000 0.443 68 K N -0.893 119.307 120.400 -0.333 0.000 2.097 68 K HA -0.051 4.266 4.320 -0.005 0.000 0.205 68 K C 2.133 178.647 176.600 -0.144 0.000 1.050 68 K CA 0.906 57.073 56.287 -0.200 0.000 0.938 68 K CB -0.370 32.091 32.500 -0.065 0.000 0.718 68 K HN 0.467 nan 8.250 nan 0.000 0.442 69 G N 1.615 110.355 108.800 -0.100 0.000 2.418 69 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.217 69 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.217 69 G C 1.316 176.177 174.900 -0.065 0.000 1.158 69 G CA 0.719 45.779 45.100 -0.067 0.000 0.771 69 G HN 0.192 nan 8.290 nan 0.000 0.545 70 N N 0.557 119.240 118.700 -0.027 0.000 2.166 70 N HA -0.092 4.645 4.740 -0.005 0.000 0.186 70 N C 2.026 177.515 175.510 -0.034 0.000 1.019 70 N CA 1.254 54.363 53.050 0.098 0.000 0.856 70 N CB -0.390 38.310 38.487 0.355 0.000 0.993 70 N HN 0.639 nan 8.380 nan 0.000 0.426 71 E N 0.584 120.479 120.200 -0.508 0.000 2.118 71 E HA -0.206 4.141 4.350 -0.005 0.000 0.195 71 E C 1.445 177.861 176.600 -0.306 0.000 0.992 71 E CA 0.966 56.797 56.400 -0.949 0.000 0.804 71 E CB 0.166 29.380 29.700 -0.810 0.000 0.741 71 E HN 0.256 nan 8.360 nan 0.000 0.458 72 Q N 0.265 119.962 119.800 -0.171 0.000 2.084 72 Q HA -0.096 4.241 4.340 -0.005 0.000 0.202 72 Q C 2.434 178.391 176.000 -0.071 0.000 0.978 72 Q CA 1.437 57.186 55.803 -0.090 0.000 0.844 72 Q CB -0.333 28.362 28.738 -0.072 0.000 0.898 72 Q HN 0.208 nan 8.270 nan 0.000 0.426 73 S N 0.603 116.250 115.700 -0.088 0.000 2.368 73 S HA -0.090 4.377 4.470 -0.005 0.000 0.225 73 S C 1.716 176.207 174.600 -0.182 0.000 1.030 73 S CA 0.977 59.082 58.200 -0.159 0.000 0.999 73 S CB -0.324 62.728 63.200 -0.247 0.000 0.844 73 S HN 0.275 nan 8.310 nan 0.000 0.459 74 F N 1.680 121.572 119.950 -0.097 0.000 2.186 74 F HA 0.002 4.526 4.527 -0.005 0.000 0.299 74 F C 2.486 178.274 175.800 -0.019 0.000 1.090 74 F CA 0.879 58.868 58.000 -0.018 0.000 1.307 74 F CB -0.241 38.808 39.000 0.081 0.000 1.019 74 F HN 0.040 nan 8.300 nan 0.000 0.489 75 R N -0.212 120.354 120.500 0.111 0.000 2.081 75 R HA -0.136 4.201 4.340 -0.005 0.000 0.235 75 R C 2.159 178.466 176.300 0.012 0.000 1.131 75 R CA 1.594 57.732 56.100 0.064 0.000 0.960 75 R CB -0.865 29.449 30.300 0.023 0.000 0.856 75 R HN 0.167 nan 8.270 nan 0.000 0.436 76 V N 1.524 121.416 119.914 -0.038 0.000 2.343 76 V HA -0.227 3.890 4.120 -0.005 0.000 0.247 76 V C 1.612 177.628 176.094 -0.130 0.000 1.051 76 V CA 1.827 64.077 62.300 -0.084 0.000 1.036 76 V CB -0.434 31.326 31.823 -0.104 0.000 0.654 76 V HN 0.261 nan 8.190 nan 0.000 0.451 77 D N 0.200 120.513 120.400 -0.144 0.000 2.117 77 D HA -0.136 4.501 4.640 -0.005 0.000 0.197 77 D C 2.164 178.366 176.300 -0.164 0.000 0.987 77 D CA 1.220 55.093 54.000 -0.212 0.000 0.829 77 D CB -0.258 40.393 40.800 -0.248 0.000 0.961 77 D HN 0.334 nan 8.370 nan 0.000 0.460 78 L N 0.387 121.603 121.223 -0.012 0.000 2.079 78 L HA -0.165 4.172 4.340 -0.005 0.000 0.210 78 L C 2.601 179.460 176.870 -0.018 0.000 1.081 78 L CA 1.184 56.063 54.840 0.065 0.000 0.752 78 L CB -0.191 41.963 42.059 0.159 0.000 0.896 78 L HN -0.031 nan 8.230 nan 0.000 0.433 79 R N -0.946 119.519 120.500 -0.059 0.000 2.062 79 R HA -0.093 4.244 4.340 -0.005 0.000 0.229 79 R C 2.296 178.483 176.300 -0.188 0.000 1.128 79 R CA 1.746 57.796 56.100 -0.082 0.000 0.960 79 R CB -0.665 29.594 30.300 -0.069 0.000 0.855 79 R HN 0.273 nan 8.270 nan 0.000 0.432 80 T N 1.154 115.529 114.554 -0.298 0.000 2.720 80 T HA -0.179 4.168 4.350 -0.005 0.000 0.268 80 T C 1.981 176.253 174.700 -0.713 0.000 1.037 80 T CA 1.523 63.301 62.100 -0.537 0.000 1.144 80 T CB -0.307 68.171 68.868 -0.650 0.000 0.864 80 T HN 0.390 nan 8.240 nan 0.000 0.444 81 A N 1.185 123.658 122.820 -0.578 0.000 1.940 81 A HA -0.027 4.290 4.320 -0.005 0.000 0.219 81 A C 2.303 179.733 177.584 -0.257 0.000 1.176 81 A CA 1.226 52.935 52.037 -0.546 0.000 0.631 81 A CB -0.859 17.689 19.000 -0.752 0.000 0.814 81 A HN 0.498 nan 8.150 nan 0.000 0.446 82 L N -1.360 119.762 121.223 -0.169 0.000 2.083 82 L HA -0.189 4.148 4.340 -0.005 0.000 0.209 82 L C 2.913 179.763 176.870 -0.035 0.000 1.083 82 L CA 1.451 56.258 54.840 -0.055 0.000 0.752 82 L CB -0.456 41.592 42.059 -0.019 0.000 0.899 82 L HN 0.377 nan 8.230 nan 0.000 0.433 83 R N -1.359 119.077 120.500 -0.107 0.000 2.073 83 R HA -0.127 4.210 4.340 -0.005 0.000 0.229 83 R C 2.376 178.678 176.300 0.003 0.000 1.120 83 R CA 1.032 57.097 56.100 -0.058 0.000 0.967 83 R CB -0.323 29.922 30.300 -0.092 0.000 0.862 83 R HN 0.211 nan 8.270 nan 0.000 0.436 84 Y N -0.293 119.857 120.300 -0.250 0.000 2.151 84 Y HA -0.226 4.321 4.550 -0.005 0.000 0.284 84 Y C 1.601 177.236 175.900 -0.441 0.000 1.166 84 Y CA 0.946 58.796 58.100 -0.417 0.000 1.163 84 Y CB -0.565 37.498 38.460 -0.662 0.000 0.974 84 Y HN 0.096 nan 8.280 nan 0.000 0.511 85 Y N -0.355 119.989 120.300 0.074 0.000 2.468 85 Y HA 0.157 4.704 4.550 -0.005 0.000 0.268 85 Y C 1.079 177.000 175.900 0.036 0.000 1.177 85 Y CA -0.333 57.794 58.100 0.045 0.000 1.265 85 Y CB -0.725 37.760 38.460 0.042 0.000 1.103 85 Y HN 0.198 nan 8.280 nan 0.000 0.522 86 N N 1.415 120.191 118.700 0.127 0.000 2.727 86 N HA -0.245 4.492 4.740 -0.005 0.000 0.249 86 N C -0.708 174.864 175.510 0.104 0.000 1.048 86 N CA 0.050 53.154 53.050 0.091 0.000 0.714 86 N CB -0.486 38.049 38.487 0.080 0.000 0.959 86 N HN 0.524 nan 8.380 nan 0.000 0.544 87 Q N 0.279 120.145 119.800 0.110 0.000 2.205 87 Q HA 0.384 4.721 4.340 -0.005 0.000 0.249 87 Q C 0.318 176.384 176.000 0.110 0.000 0.948 87 Q CA -0.574 55.300 55.803 0.118 0.000 0.895 87 Q CB 1.407 30.211 28.738 0.109 0.000 1.249 87 Q HN 0.416 nan 8.270 nan 0.000 0.458 88 S N -0.134 115.644 115.700 0.130 0.000 2.592 88 S HA 0.316 4.783 4.470 -0.005 0.000 0.271 88 S C 0.649 175.333 174.600 0.140 0.000 1.326 88 S CA -0.218 58.049 58.200 0.113 0.000 1.024 88 S CB 1.228 64.487 63.200 0.099 0.000 0.921 88 S HN 0.728 nan 8.310 nan 0.000 0.527 89 A N 1.701 124.586 122.820 0.108 0.000 2.235 89 A HA 0.326 4.643 4.320 -0.005 0.000 0.208 89 A C 1.793 179.454 177.584 0.129 0.000 1.172 89 A CA 0.627 52.733 52.037 0.115 0.000 0.786 89 A CB -1.222 17.825 19.000 0.079 0.000 0.804 89 A HN 1.074 nan 8.150 nan 0.000 0.479 90 G N -0.320 108.555 108.800 0.124 0.000 2.492 90 G HA2 0.347 4.304 3.960 -0.005 0.000 0.214 90 G HA3 0.347 4.304 3.960 -0.005 0.000 0.214 90 G C 0.850 175.798 174.900 0.080 0.000 1.147 90 G CA 0.612 45.780 45.100 0.114 0.000 0.809 90 G HN 0.691 nan 8.290 nan 0.000 0.533 91 G N -0.114 108.720 108.800 0.056 0.000 2.537 91 G HA2 0.398 4.355 3.960 -0.005 0.000 0.273 91 G HA3 0.398 4.355 3.960 -0.005 0.000 0.273 91 G C -0.171 174.594 174.900 -0.225 0.000 1.189 91 G CA 0.126 45.167 45.100 -0.099 0.000 0.881 91 G HN 0.244 nan 8.290 nan 0.000 0.535 92 S N -0.236 115.276 115.700 -0.314 0.000 2.565 92 S HA 0.454 4.921 4.470 -0.005 0.000 0.274 92 S C -0.434 173.836 174.600 -0.550 0.000 1.309 92 S CA -0.646 57.391 58.200 -0.272 0.000 1.043 92 S CB 0.207 63.301 63.200 -0.177 0.000 0.939 92 S HN 0.558 nan 8.310 nan 0.000 0.504 93 H N 1.723 120.784 119.070 -0.015 0.000 2.821 93 H HA 0.436 4.989 4.556 -0.005 0.000 0.373 93 H C -0.726 174.559 175.328 -0.072 0.000 1.165 93 H CA -0.539 55.452 56.048 -0.094 0.000 1.154 93 H CB 1.912 31.653 29.762 -0.034 0.000 1.765 93 H HN 0.535 nan 8.280 nan 0.000 0.549 94 T N 2.672 117.194 114.554 -0.052 0.000 2.792 94 T HA 0.341 4.688 4.350 -0.005 0.000 0.280 94 T C -0.559 174.186 174.700 0.073 0.000 0.990 94 T CA -0.603 61.504 62.100 0.012 0.000 0.960 94 T CB 1.167 70.026 68.868 -0.015 0.000 0.939 94 T HN 0.155 nan 8.240 nan 0.000 0.439 95 L N 3.738 125.099 121.223 0.230 0.000 2.356 95 L HA 0.569 4.906 4.340 -0.005 0.000 0.277 95 L C -0.743 176.350 176.870 0.372 0.000 0.996 95 L CA -0.186 54.885 54.840 0.386 0.000 0.822 95 L CB 1.728 44.091 42.059 0.508 0.000 1.256 95 L HN 0.634 nan 8.230 nan 0.000 0.413 96 Q N 3.103 123.145 119.800 0.404 0.000 2.399 96 Q HA 0.590 4.927 4.340 -0.005 0.000 0.276 96 Q C -1.946 174.340 176.000 0.477 0.000 1.098 96 Q CA -0.537 55.472 55.803 0.344 0.000 0.827 96 Q CB 2.860 31.732 28.738 0.223 0.000 1.386 96 Q HN 0.639 nan 8.270 nan 0.000 0.443 97 W N 2.966 124.292 121.300 0.043 0.000 3.256 97 W HA 0.631 5.288 4.660 -0.005 0.000 0.324 97 W C -2.100 174.227 176.519 -0.320 0.000 1.196 97 W CA -0.747 56.445 57.345 -0.255 0.000 1.206 97 W CB 1.736 31.091 29.460 -0.175 0.000 1.385 97 W HN 0.487 nan 8.180 nan 0.000 0.522 98 M N 5.314 124.545 119.600 -0.614 0.000 2.271 98 M HA 0.716 5.193 4.480 -0.005 0.000 0.285 98 M C -1.855 173.937 176.300 -0.846 0.000 1.059 98 M CA -0.233 54.552 55.300 -0.859 0.000 0.940 98 M CB 1.360 33.427 32.600 -0.888 0.000 1.636 98 M HN 0.743 nan 8.290 nan 0.000 0.460 99 A N 2.982 125.280 122.820 -0.871 0.000 2.475 99 A HA 1.036 5.353 4.320 -0.005 0.000 0.301 99 A C -0.439 177.111 177.584 -0.057 0.000 1.059 99 A CA 0.109 51.861 52.037 -0.475 0.000 0.710 99 A CB 1.894 20.317 19.000 -0.963 0.000 1.288 99 A HN 1.245 nan 8.150 nan 0.000 0.408 100 G N -1.112 107.847 108.800 0.265 0.000 2.315 100 G HA2 0.581 4.538 3.960 -0.005 0.000 0.294 100 G HA3 0.581 4.538 3.960 -0.005 0.000 0.294 100 G C -0.804 174.342 174.900 0.411 0.000 1.300 100 G CA 0.199 45.519 45.100 0.367 0.000 0.843 100 G HN 2.243 nan 8.290 nan 0.000 0.527 101 c N -0.748 118.051 118.600 0.332 0.000 2.626 101 c HA 0.868 5.434 4.570 -0.005 0.000 0.310 101 c C -1.366 172.873 174.090 0.247 0.000 1.191 101 c CA -1.278 55.204 56.329 0.255 0.000 1.517 101 c CB 1.691 44.286 42.510 0.142 0.000 2.102 101 c HN 0.631 nan 8.230 nan 0.000 0.479 102 D N 2.046 122.569 120.400 0.205 0.000 2.381 102 D HA 0.574 5.210 4.640 -0.005 0.000 0.235 102 D C -0.610 175.750 176.300 0.100 0.000 1.068 102 D CA -0.037 54.066 54.000 0.172 0.000 0.832 102 D CB 2.019 42.929 40.800 0.183 0.000 1.101 102 D HN 0.526 nan 8.370 nan 0.000 0.515 103 V N 2.000 121.974 119.914 0.101 0.000 2.448 103 V HA 0.229 4.345 4.120 -0.005 0.000 0.295 103 V C 0.480 176.611 176.094 0.063 0.000 1.025 103 V CA -0.960 61.384 62.300 0.072 0.000 0.859 103 V CB 1.856 33.724 31.823 0.075 0.000 0.988 103 V HN 0.384 nan 8.190 nan 0.000 0.431 104 E N 2.815 123.035 120.200 0.034 0.000 2.422 104 E HA 0.074 4.421 4.350 -0.005 0.000 0.260 104 E C 1.258 177.881 176.600 0.037 0.000 1.108 104 E CA 0.629 57.040 56.400 0.018 0.000 0.943 104 E CB 0.925 30.628 29.700 0.006 0.000 0.961 104 E HN 0.640 nan 8.360 nan 0.000 0.443 105 S N 1.872 117.588 115.700 0.028 0.000 2.402 105 S HA -0.188 4.279 4.470 -0.005 0.000 0.233 105 S C 0.925 175.545 174.600 0.032 0.000 1.030 105 S CA 1.431 59.660 58.200 0.048 0.000 1.003 105 S CB -0.251 62.963 63.200 0.025 0.000 0.813 105 S HN 0.563 nan 8.310 nan 0.000 0.477 106 D N 0.237 120.647 120.400 0.016 0.000 2.224 106 D HA 0.076 4.713 4.640 -0.005 0.000 0.205 106 D C 1.644 177.947 176.300 0.004 0.000 0.965 106 D CA 1.147 55.151 54.000 0.006 0.000 0.852 106 D CB -0.105 40.696 40.800 0.000 0.000 0.947 106 D HN 0.567 nan 8.370 nan 0.000 0.494 107 G N 1.284 110.091 108.800 0.011 0.000 2.192 107 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.193 107 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.193 107 G C 0.365 175.267 174.900 0.003 0.000 0.999 107 G CA -0.085 45.018 45.100 0.005 0.000 0.659 107 G HN 0.373 nan 8.290 nan 0.000 0.503 108 R N 0.420 120.923 120.500 0.005 0.000 2.390 108 R HA 0.587 4.924 4.340 -0.005 0.000 0.291 108 R C 0.186 176.489 176.300 0.005 0.000 1.070 108 R CA -0.778 55.322 56.100 0.000 0.000 1.014 108 R CB 0.501 30.799 30.300 -0.003 0.000 1.007 108 R HN 0.313 nan 8.270 nan 0.000 0.466 109 L N 6.098 127.321 121.223 0.001 0.000 2.485 109 L HA 0.069 4.405 4.340 -0.005 0.000 0.279 109 L C 0.569 177.435 176.870 -0.007 0.000 1.124 109 L CA 0.492 55.334 54.840 0.003 0.000 0.888 109 L CB 0.460 42.517 42.059 -0.003 0.000 1.217 109 L HN 0.876 nan 8.230 nan 0.000 0.464 110 L N 4.013 125.236 121.223 0.001 0.000 2.072 110 L HA 0.102 4.439 4.340 -0.005 0.000 0.205 110 L C 1.055 177.900 176.870 -0.041 0.000 1.079 110 L CA 0.729 55.562 54.840 -0.012 0.000 0.752 110 L CB -0.053 42.008 42.059 0.003 0.000 0.906 110 L HN 0.681 nan 8.230 nan 0.000 0.436 111 R N -1.204 119.262 120.500 -0.057 0.000 2.604 111 R HA 0.424 4.761 4.340 -0.005 0.000 0.261 111 R C -1.129 175.042 176.300 -0.215 0.000 1.080 111 R CA -0.283 55.714 56.100 -0.172 0.000 0.917 111 R CB 1.608 31.761 30.300 -0.246 0.000 1.252 111 R HN 0.011 nan 8.270 nan 0.000 0.456 112 G N 1.962 110.605 108.800 -0.261 0.000 2.454 112 G HA2 0.630 4.587 3.960 -0.005 0.000 0.329 112 G HA3 0.630 4.587 3.960 -0.005 0.000 0.329 112 G C -1.744 172.997 174.900 -0.265 0.000 1.177 112 G CA -0.326 44.701 45.100 -0.122 0.000 0.951 112 G HN 0.386 nan 8.290 nan 0.000 0.485 113 Y N -0.468 119.934 120.300 0.171 0.000 2.457 113 Y HA 0.608 5.155 4.550 -0.005 0.000 0.343 113 Y C -0.857 175.227 175.900 0.307 0.000 0.994 113 Y CA -1.090 57.112 58.100 0.171 0.000 1.031 113 Y CB 2.762 41.252 38.460 0.051 0.000 1.246 113 Y HN 0.571 nan 8.280 nan 0.000 0.449 114 W N 6.271 127.754 121.300 0.304 0.000 2.055 114 W HA 0.238 4.895 4.660 -0.005 0.000 0.291 114 W C -1.899 174.944 176.519 0.539 0.000 1.037 114 W CA -0.528 57.057 57.345 0.399 0.000 1.061 114 W CB 1.301 31.019 29.460 0.429 0.000 0.994 114 W HN 0.778 nan 8.180 nan 0.000 0.273 115 Q N 2.270 122.341 119.800 0.452 0.000 2.451 115 Q HA 0.784 5.120 4.340 -0.005 0.000 0.281 115 Q C -1.675 174.517 176.000 0.320 0.000 1.099 115 Q CA -0.772 55.356 55.803 0.541 0.000 0.806 115 Q CB 2.952 31.941 28.738 0.418 0.000 1.419 115 Q HN 0.067 nan 8.270 nan 0.000 0.427 116 F N -0.358 119.928 119.950 0.559 0.000 2.620 116 F HA 0.866 5.390 4.527 -0.005 0.000 0.320 116 F C -0.571 175.495 175.800 0.444 0.000 1.069 116 F CA -0.797 57.507 58.000 0.506 0.000 0.953 116 F CB 2.534 41.831 39.000 0.496 0.000 1.322 116 F HN 0.834 nan 8.300 nan 0.000 0.479 117 A N 1.037 124.213 122.820 0.594 0.000 2.515 117 A HA 0.731 5.048 4.320 -0.005 0.000 0.298 117 A C -2.503 175.344 177.584 0.439 0.000 1.059 117 A CA -0.622 51.693 52.037 0.463 0.000 0.698 117 A CB 1.402 20.593 19.000 0.318 0.000 1.289 117 A HN 0.705 nan 8.150 nan 0.000 0.404 118 Y N 1.147 121.589 120.300 0.236 0.000 2.391 118 Y HA 0.450 4.997 4.550 -0.005 0.000 0.341 118 Y C -0.235 175.732 175.900 0.110 0.000 0.965 118 Y CA -0.717 57.464 58.100 0.135 0.000 1.067 118 Y CB 1.399 39.901 38.460 0.070 0.000 1.199 118 Y HN 0.878 nan 8.280 nan 0.000 0.450 119 D N 4.522 124.676 120.400 -0.411 0.000 2.692 119 D HA -0.191 4.446 4.640 -0.005 0.000 0.233 119 D C 1.145 177.400 176.300 -0.074 0.000 1.172 119 D CA 2.078 55.905 54.000 -0.288 0.000 0.636 119 D CB -1.079 39.489 40.800 -0.387 0.000 1.028 119 D HN 1.244 nan 8.370 nan 0.000 0.419 120 G N -1.717 107.086 108.800 0.005 0.000 2.175 120 G HA2 -0.289 3.667 3.960 -0.005 0.000 0.244 120 G HA3 -0.289 3.667 3.960 -0.005 0.000 0.244 120 G C 0.549 175.499 174.900 0.084 0.000 0.982 120 G CA 0.606 45.732 45.100 0.043 0.000 0.641 120 G HN 1.294 nan 8.290 nan 0.000 0.527 121 C N -0.969 118.406 119.300 0.125 0.000 2.994 121 C HA 0.721 5.178 4.460 -0.005 0.000 0.305 121 C C 0.017 175.146 174.990 0.232 0.000 1.251 121 C CA -1.365 57.745 59.018 0.154 0.000 1.478 121 C CB 1.351 29.165 27.740 0.123 0.000 1.922 121 C HN 0.264 nan 8.230 nan 0.000 0.472 122 D N 0.826 121.360 120.400 0.223 0.000 2.629 122 D HA 0.080 4.717 4.640 -0.005 0.000 0.228 122 D C -0.106 176.400 176.300 0.344 0.000 1.127 122 D CA 0.818 54.984 54.000 0.275 0.000 0.855 122 D CB 0.259 41.187 40.800 0.213 0.000 1.180 122 D HN 0.771 nan 8.370 nan 0.000 0.484 123 Y N 2.718 123.185 120.300 0.280 0.000 2.569 123 Y HA 0.415 4.961 4.550 -0.005 0.000 0.278 123 Y C 0.167 176.197 175.900 0.216 0.000 1.130 123 Y CA 0.077 58.330 58.100 0.255 0.000 1.280 123 Y CB 0.624 39.261 38.460 0.295 0.000 1.379 123 Y HN 0.444 nan 8.280 nan 0.000 0.508 124 I N 0.436 121.237 120.570 0.386 0.000 2.918 124 I HA 0.651 4.818 4.170 -0.005 0.000 0.301 124 I C -1.961 174.531 176.117 0.625 0.000 1.312 124 I CA -1.072 60.422 61.300 0.322 0.000 1.007 124 I CB 2.193 40.262 38.000 0.115 0.000 1.281 124 I HN 0.131 nan 8.210 nan 0.000 0.440 125 A N 5.590 128.796 122.820 0.643 0.000 2.459 125 A HA 0.604 4.921 4.320 -0.005 0.000 0.296 125 A C -1.688 176.289 177.584 0.655 0.000 1.039 125 A CA -0.488 51.955 52.037 0.678 0.000 0.698 125 A CB 1.542 20.798 19.000 0.427 0.000 1.261 125 A HN 0.651 nan 8.150 nan 0.000 0.405 126 L N 2.318 123.858 121.223 0.528 0.000 2.455 126 L HA 0.266 4.603 4.340 -0.005 0.000 0.272 126 L C 0.089 176.928 176.870 -0.052 0.000 1.174 126 L CA 0.164 54.887 54.840 -0.195 0.000 0.869 126 L CB -0.013 41.811 42.059 -0.391 0.000 1.130 126 L HN 0.706 nan 8.230 nan 0.000 0.474 127 N N 3.332 121.948 118.700 -0.140 0.000 2.381 127 N HA 0.056 4.793 4.740 -0.005 0.000 0.254 127 N C 0.698 176.151 175.510 -0.095 0.000 1.264 127 N CA -0.249 52.765 53.050 -0.059 0.000 0.942 127 N CB 0.487 38.948 38.487 -0.044 0.000 1.190 127 N HN 0.633 nan 8.380 nan 0.000 0.495 128 E N -0.066 120.094 120.200 -0.067 0.000 2.267 128 E HA -0.203 4.143 4.350 -0.005 0.000 0.197 128 E C 0.399 176.948 176.600 -0.086 0.000 0.998 128 E CA 1.044 57.394 56.400 -0.084 0.000 0.830 128 E CB -0.018 29.642 29.700 -0.068 0.000 0.751 128 E HN 0.559 nan 8.360 nan 0.000 0.491 129 D N 0.257 120.607 120.400 -0.084 0.000 2.371 129 D HA -0.146 4.490 4.640 -0.005 0.000 0.221 129 D C 0.898 177.132 176.300 -0.109 0.000 0.986 129 D CA 0.282 54.234 54.000 -0.081 0.000 0.899 129 D CB -0.317 40.442 40.800 -0.068 0.000 0.902 129 D HN 0.163 nan 8.370 nan 0.000 0.530 130 L N -1.629 119.503 121.223 -0.151 0.000 4.001 130 L HA -0.324 4.013 4.340 -0.005 0.000 0.413 130 L C 1.060 177.789 176.870 -0.235 0.000 1.185 130 L CA 0.946 55.669 54.840 -0.195 0.000 0.963 130 L CB -1.461 40.524 42.059 -0.124 0.000 1.976 130 L HN 0.216 nan 8.230 nan 0.000 0.939 131 K N -1.283 118.973 120.400 -0.240 0.000 2.485 131 K HA 0.164 4.481 4.320 -0.005 0.000 0.200 131 K C 0.919 177.377 176.600 -0.236 0.000 1.352 131 K CA 0.937 57.107 56.287 -0.195 0.000 0.953 131 K CB 0.830 33.272 32.500 -0.098 0.000 1.387 131 K HN 0.438 nan 8.250 nan 0.000 0.512 132 T N -1.421 112.991 114.554 -0.237 0.000 2.949 132 T HA 0.542 4.888 4.350 -0.005 0.000 0.287 132 T C -0.938 173.610 174.700 -0.253 0.000 1.034 132 T CA -0.818 61.198 62.100 -0.140 0.000 1.018 132 T CB 1.137 70.004 68.868 -0.003 0.000 1.135 132 T HN 0.083 nan 8.240 nan 0.000 0.532 133 W N -0.213 121.147 121.300 0.100 0.000 2.719 133 W HA 0.602 5.258 4.660 -0.006 0.000 0.352 133 W C -0.460 176.109 176.519 0.083 0.000 1.085 133 W CA -0.795 56.631 57.345 0.134 0.000 1.187 133 W CB 1.766 31.338 29.460 0.187 0.000 1.417 133 W HN 0.602 nan 8.180 nan 0.000 0.557 134 T N 2.139 116.901 114.554 0.348 0.000 2.791 134 T HA 0.658 5.005 4.350 -0.005 0.000 0.288 134 T C -0.306 174.492 174.700 0.164 0.000 0.999 134 T CA -0.462 61.757 62.100 0.198 0.000 0.952 134 T CB 0.784 69.746 68.868 0.156 0.000 0.938 134 T HN 0.509 nan 8.240 nan 0.000 0.444 135 A N 2.067 124.918 122.820 0.051 0.000 2.303 135 A HA 0.791 5.108 4.320 -0.005 0.000 0.317 135 A C 1.333 178.882 177.584 -0.059 0.000 1.149 135 A CA -0.484 51.505 52.037 -0.079 0.000 0.822 135 A CB 0.559 19.443 19.000 -0.193 0.000 1.131 135 A HN 0.942 nan 8.150 nan 0.000 0.493 136 A N 1.330 124.097 122.820 -0.089 0.000 2.016 136 A HA 0.338 4.655 4.320 -0.005 0.000 0.217 136 A C 0.570 178.147 177.584 -0.011 0.000 1.162 136 A CA 1.713 53.747 52.037 -0.006 0.000 0.662 136 A CB -0.387 18.649 19.000 0.061 0.000 0.812 136 A HN 0.979 nan 8.150 nan 0.000 0.450 137 D N -4.613 115.745 120.400 -0.070 0.000 2.768 137 D HA 0.304 4.940 4.640 -0.005 0.000 0.327 137 D C 0.428 176.655 176.300 -0.122 0.000 1.302 137 D CA -0.688 53.289 54.000 -0.039 0.000 0.897 137 D CB -0.133 40.705 40.800 0.064 0.000 1.420 137 D HN -0.197 nan 8.370 nan 0.000 0.494 138 M N 0.028 119.565 119.600 -0.104 0.000 2.279 138 M HA 0.051 4.528 4.480 -0.005 0.000 0.264 138 M C 1.941 178.064 176.300 -0.295 0.000 1.062 138 M CA 1.606 56.804 55.300 -0.171 0.000 1.099 138 M CB -1.424 31.099 32.600 -0.128 0.000 1.394 138 M HN 0.688 nan 8.290 nan 0.000 0.426 139 A N 0.448 123.081 122.820 -0.313 0.000 1.858 139 A HA -0.021 4.296 4.320 -0.005 0.000 0.216 139 A C 2.400 179.626 177.584 -0.595 0.000 1.190 139 A CA 2.187 53.888 52.037 -0.560 0.000 0.617 139 A CB -1.025 17.569 19.000 -0.677 0.000 0.827 139 A HN 0.464 nan 8.150 nan 0.000 0.443 140 A N -1.477 121.010 122.820 -0.555 0.000 2.070 140 A HA -0.158 4.159 4.320 -0.005 0.000 0.220 140 A C 2.039 179.264 177.584 -0.598 0.000 1.159 140 A CA 1.602 53.104 52.037 -0.890 0.000 0.656 140 A CB -0.411 17.893 19.000 -1.160 0.000 0.800 140 A HN 0.512 nan 8.150 nan 0.000 0.453 141 Q N -0.236 119.306 119.800 -0.430 0.000 2.167 141 Q HA -0.072 4.264 4.340 -0.005 0.000 0.202 141 Q C 2.055 177.834 176.000 -0.369 0.000 0.970 141 Q CA 1.134 56.742 55.803 -0.325 0.000 0.855 141 Q CB -0.390 28.209 28.738 -0.231 0.000 0.911 141 Q HN 0.802 nan 8.270 nan 0.000 0.438 142 I N 0.313 120.602 120.570 -0.468 0.000 2.163 142 I HA -0.286 3.881 4.170 -0.005 0.000 0.243 142 I C 2.098 177.935 176.117 -0.466 0.000 1.085 142 I CA 1.418 62.429 61.300 -0.482 0.000 1.347 142 I CB -0.501 37.044 38.000 -0.758 0.000 1.044 142 I HN 0.156 nan 8.210 nan 0.000 0.408 143 T N 0.300 114.512 114.554 -0.570 0.000 2.708 143 T HA -0.196 4.151 4.350 -0.005 0.000 0.266 143 T C 2.077 176.213 174.700 -0.940 0.000 1.037 143 T CA 1.115 62.733 62.100 -0.804 0.000 1.146 143 T CB -0.281 68.027 68.868 -0.933 0.000 0.865 143 T HN 0.252 nan 8.240 nan 0.000 0.435 144 R N 0.984 121.077 120.500 -0.678 0.000 2.080 144 R HA -0.068 4.269 4.340 -0.005 0.000 0.236 144 R C 2.620 178.778 176.300 -0.238 0.000 1.137 144 R CA 1.468 57.302 56.100 -0.444 0.000 0.943 144 R CB -0.192 29.974 30.300 -0.223 0.000 0.846 144 R HN 0.370 nan 8.270 nan 0.000 0.431 145 R N 0.335 120.709 120.500 -0.210 0.000 2.091 145 R HA -0.160 4.177 4.340 -0.005 0.000 0.238 145 R C 2.457 178.706 176.300 -0.086 0.000 1.136 145 R CA 1.629 57.662 56.100 -0.113 0.000 0.959 145 R CB -0.329 29.898 30.300 -0.123 0.000 0.856 145 R HN 0.228 nan 8.270 nan 0.000 0.437 146 K N 0.109 120.415 120.400 -0.156 0.000 2.032 146 K HA -0.186 4.131 4.320 -0.005 0.000 0.209 146 K C 1.747 178.404 176.600 0.096 0.000 1.048 146 K CA 1.472 57.718 56.287 -0.068 0.000 0.927 146 K CB -0.044 32.375 32.500 -0.135 0.000 0.712 146 K HN 0.168 nan 8.250 nan 0.000 0.441 147 W N 1.740 122.928 121.300 -0.187 0.000 2.418 147 W HA -0.029 4.628 4.660 -0.005 0.000 0.292 147 W C 1.894 178.406 176.519 -0.012 0.000 1.213 147 W CA 0.576 57.812 57.345 -0.181 0.000 1.283 147 W CB -0.687 28.477 29.460 -0.494 0.000 1.119 147 W HN 0.265 nan 8.180 nan 0.000 0.542 148 E N 0.036 120.379 120.200 0.238 0.000 2.047 148 E HA -0.216 4.131 4.350 -0.005 0.000 0.191 148 E C 1.987 178.668 176.600 0.136 0.000 0.987 148 E CA 1.180 57.718 56.400 0.231 0.000 0.799 148 E CB -0.480 29.335 29.700 0.192 0.000 0.752 148 E HN 0.383 nan 8.360 nan 0.000 0.449 149 Q N 0.078 119.932 119.800 0.090 0.000 2.181 149 Q HA -0.123 4.214 4.340 -0.005 0.000 0.205 149 Q C 1.967 178.002 176.000 0.058 0.000 0.980 149 Q CA 1.329 57.166 55.803 0.057 0.000 0.862 149 Q CB -0.061 28.695 28.738 0.030 0.000 0.905 149 Q HN 0.205 nan 8.270 nan 0.000 0.429 150 A N -0.186 122.681 122.820 0.079 0.000 2.218 150 A HA 0.271 4.588 4.320 -0.005 0.000 0.209 150 A C 1.359 178.973 177.584 0.050 0.000 1.168 150 A CA 0.658 52.728 52.037 0.056 0.000 0.804 150 A CB -0.176 18.859 19.000 0.058 0.000 0.834 150 A HN 0.416 nan 8.150 nan 0.000 0.482 151 G N -1.042 107.809 108.800 0.085 0.000 2.295 151 G HA2 -0.055 3.902 3.960 -0.005 0.000 0.287 151 G HA3 -0.055 3.902 3.960 -0.005 0.000 0.287 151 G C 0.919 175.848 174.900 0.047 0.000 1.055 151 G CA 0.653 45.799 45.100 0.076 0.000 0.922 151 G HN 1.340 nan 8.290 nan 0.000 0.503 152 A N -0.478 122.378 122.820 0.060 0.000 2.015 152 A HA 0.410 4.726 4.320 -0.005 0.000 0.219 152 A C 2.766 180.327 177.584 -0.039 0.000 1.163 152 A CA 2.011 54.008 52.037 -0.066 0.000 0.646 152 A CB -0.495 18.328 19.000 -0.294 0.000 0.806 152 A HN 1.895 nan 8.150 nan 0.000 0.448 153 A N 0.158 123.055 122.820 0.128 0.000 1.940 153 A HA -0.181 4.136 4.320 -0.005 0.000 0.219 153 A C 1.834 179.333 177.584 -0.142 0.000 1.176 153 A CA 1.960 53.971 52.037 -0.043 0.000 0.631 153 A CB -0.461 18.478 19.000 -0.102 0.000 0.814 153 A HN 0.530 nan 8.150 nan 0.000 0.446 154 E N -0.620 119.534 120.200 -0.076 0.000 2.085 154 E HA -0.181 4.166 4.350 -0.005 0.000 0.194 154 E C 2.200 178.750 176.600 -0.083 0.000 0.994 154 E CA 1.401 57.759 56.400 -0.070 0.000 0.801 154 E CB -0.220 29.459 29.700 -0.035 0.000 0.743 154 E HN 0.622 nan 8.360 nan 0.000 0.453 155 R N 0.630 121.067 120.500 -0.105 0.000 2.075 155 R HA -0.158 4.178 4.340 -0.005 0.000 0.232 155 R C 1.192 177.401 176.300 -0.153 0.000 1.126 155 R CA 1.735 57.775 56.100 -0.100 0.000 0.963 155 R CB -0.049 30.184 30.300 -0.111 0.000 0.858 155 R HN 0.168 nan 8.270 nan 0.000 0.435 156 D N -0.066 120.114 120.400 -0.367 0.000 2.117 156 D HA -0.191 4.446 4.640 -0.005 0.000 0.198 156 D C 1.896 178.104 176.300 -0.154 0.000 0.982 156 D CA 0.982 54.608 54.000 -0.624 0.000 0.828 156 D CB -0.334 39.698 40.800 -1.280 0.000 0.967 156 D HN 0.271 nan 8.370 nan 0.000 0.464 157 R N 0.910 121.328 120.500 -0.137 0.000 2.096 157 R HA -0.086 4.251 4.340 -0.005 0.000 0.235 157 R C 2.121 178.434 176.300 0.022 0.000 1.127 157 R CA 1.370 57.444 56.100 -0.044 0.000 0.968 157 R CB -0.146 30.106 30.300 -0.080 0.000 0.861 157 R HN 0.102 nan 8.270 nan 0.000 0.440 158 A N 0.196 123.031 122.820 0.025 0.000 1.940 158 A HA -0.239 4.078 4.320 -0.005 0.000 0.219 158 A C 2.000 179.650 177.584 0.110 0.000 1.176 158 A CA 1.471 53.541 52.037 0.053 0.000 0.631 158 A CB -0.844 18.185 19.000 0.049 0.000 0.814 158 A HN 0.658 nan 8.150 nan 0.000 0.446 159 Y N 0.421 120.760 120.300 0.065 0.000 2.184 159 Y HA -0.086 4.461 4.550 -0.006 0.000 0.290 159 Y C 1.919 177.915 175.900 0.160 0.000 1.129 159 Y CA 1.693 59.874 58.100 0.135 0.000 1.144 159 Y CB -0.325 38.271 38.460 0.226 0.000 0.995 159 Y HN 0.191 nan 8.280 nan 0.000 0.513 160 L N 0.111 121.404 121.223 0.116 0.000 2.046 160 L HA -0.208 4.129 4.340 -0.005 0.000 0.208 160 L C 2.112 178.956 176.870 -0.044 0.000 1.077 160 L CA 1.957 56.817 54.840 0.033 0.000 0.747 160 L CB -0.498 41.673 42.059 0.187 0.000 0.896 160 L HN 0.312 nan 8.230 nan 0.000 0.432 161 E N -0.801 119.388 120.200 -0.019 0.000 2.385 161 E HA 0.005 4.352 4.350 -0.005 0.000 0.194 161 E C 1.756 178.340 176.600 -0.026 0.000 1.013 161 E CA 0.495 56.884 56.400 -0.019 0.000 0.866 161 E CB 0.251 29.946 29.700 -0.009 0.000 0.832 161 E HN 0.522 nan 8.360 nan 0.000 0.500 162 G N 1.052 109.831 108.800 -0.035 0.000 2.534 162 G HA2 -0.120 3.837 3.960 -0.005 0.000 0.224 162 G HA3 -0.120 3.837 3.960 -0.005 0.000 0.224 162 G C 1.181 176.076 174.900 -0.007 0.000 1.822 162 G CA 0.104 45.198 45.100 -0.010 0.000 0.805 162 G HN 0.126 nan 8.290 nan 0.000 0.649 163 E N -0.391 119.815 120.200 0.009 0.000 2.070 163 E HA -0.220 4.127 4.350 -0.005 0.000 0.197 163 E C 2.409 179.030 176.600 0.034 0.000 1.004 163 E CA 1.637 58.107 56.400 0.116 0.000 0.805 163 E CB -0.383 29.412 29.700 0.159 0.000 0.744 163 E HN 0.327 nan 8.360 nan 0.000 0.451 164 c N -0.176 118.179 118.600 -0.409 0.000 2.413 164 c HA -0.122 4.445 4.570 -0.005 0.000 0.276 164 c C 2.665 176.756 174.090 0.002 0.000 1.236 164 c CA 1.160 57.316 56.329 -0.289 0.000 1.735 164 c CB -0.924 41.286 42.510 -0.500 0.000 2.031 164 c HN 0.418 nan 8.230 nan 0.000 0.474 165 V N 1.145 121.042 119.914 -0.028 0.000 2.307 165 V HA -0.138 3.979 4.120 -0.005 0.000 0.245 165 V C 2.653 178.743 176.094 -0.006 0.000 1.045 165 V CA 2.149 64.452 62.300 0.005 0.000 1.024 165 V CB -0.726 31.091 31.823 -0.010 0.000 0.651 165 V HN 0.520 nan 8.190 nan 0.000 0.449 166 E N -0.802 119.394 120.200 -0.007 0.000 2.077 166 E HA -0.240 4.107 4.350 -0.005 0.000 0.193 166 E C 1.964 178.423 176.600 -0.234 0.000 0.989 166 E CA 1.608 57.946 56.400 -0.104 0.000 0.800 166 E CB -0.376 29.270 29.700 -0.091 0.000 0.746 166 E HN 0.790 nan 8.360 nan 0.000 0.452 167 W N 0.740 121.925 121.300 -0.192 0.000 2.467 167 W HA -0.014 4.643 4.660 -0.006 0.000 0.275 167 W C 2.176 178.385 176.519 -0.517 0.000 1.239 167 W CA 0.169 57.265 57.345 -0.415 0.000 1.266 167 W CB -0.574 28.675 29.460 -0.352 0.000 1.112 167 W HN 0.097 nan 8.180 nan 0.000 0.576 168 L N 1.258 122.483 121.223 0.004 0.000 2.017 168 L HA -0.125 4.211 4.340 -0.005 0.000 0.208 168 L C 2.550 179.383 176.870 -0.062 0.000 1.073 168 L CA 1.979 56.863 54.840 0.073 0.000 0.745 168 L CB -0.979 41.151 42.059 0.119 0.000 0.894 168 L HN -0.001 nan 8.230 nan 0.000 0.432 169 R N -0.465 119.966 120.500 -0.114 0.000 2.091 169 R HA -0.212 4.125 4.340 -0.005 0.000 0.238 169 R C 2.580 178.760 176.300 -0.200 0.000 1.136 169 R CA 1.737 57.747 56.100 -0.150 0.000 0.959 169 R CB -0.373 29.842 30.300 -0.141 0.000 0.856 169 R HN 0.430 nan 8.270 nan 0.000 0.437 170 R N -0.470 119.850 120.500 -0.299 0.000 2.073 170 R HA -0.189 4.147 4.340 -0.005 0.000 0.234 170 R C 2.026 178.232 176.300 -0.158 0.000 1.134 170 R CA 1.848 57.751 56.100 -0.328 0.000 0.952 170 R CB -0.452 29.485 30.300 -0.604 0.000 0.850 170 R HN 0.261 nan 8.270 nan 0.000 0.433 171 Y N 1.120 121.377 120.300 -0.072 0.000 2.128 171 Y HA -0.188 4.359 4.550 -0.005 0.000 0.284 171 Y C 2.296 177.967 175.900 -0.383 0.000 1.154 171 Y CA 0.975 58.995 58.100 -0.132 0.000 1.149 171 Y CB -0.813 37.575 38.460 -0.120 0.000 0.976 171 Y HN 0.062 nan 8.280 nan 0.000 0.505 172 L N -0.096 121.009 121.223 -0.197 0.000 2.187 172 L HA -0.258 4.079 4.340 -0.005 0.000 0.213 172 L C 2.457 179.162 176.870 -0.276 0.000 1.100 172 L CA 1.676 56.319 54.840 -0.328 0.000 0.765 172 L CB -0.399 41.457 42.059 -0.339 0.000 0.904 172 L HN 0.201 nan 8.230 nan 0.000 0.437 173 K N -0.009 120.277 120.400 -0.189 0.000 2.098 173 K HA -0.091 4.226 4.320 -0.005 0.000 0.203 173 K C 1.871 178.405 176.600 -0.110 0.000 1.051 173 K CA 0.903 57.106 56.287 -0.140 0.000 0.957 173 K CB 0.124 32.557 32.500 -0.112 0.000 0.738 173 K HN 0.120 nan 8.250 nan 0.000 0.447 174 N N 0.267 118.931 118.700 -0.060 0.000 2.061 174 N HA -0.132 4.604 4.740 -0.005 0.000 0.193 174 N C 1.287 176.786 175.510 -0.018 0.000 1.030 174 N CA 1.719 54.803 53.050 0.057 0.000 0.856 174 N CB -0.337 38.321 38.487 0.284 0.000 1.023 174 N HN 0.358 nan 8.380 nan 0.000 0.424 175 G N -0.540 108.030 108.800 -0.384 0.000 3.707 175 G HA2 0.008 3.965 3.960 -0.005 0.000 0.286 175 G HA3 0.008 3.965 3.960 -0.005 0.000 0.286 175 G C 0.830 175.469 174.900 -0.435 0.000 1.112 175 G CA -0.416 44.288 45.100 -0.660 0.000 0.861 175 G HN 0.326 nan 8.290 nan 0.000 0.534 176 N N 0.981 119.527 118.700 -0.257 0.000 2.069 176 N HA -0.273 4.463 4.740 -0.005 0.000 0.196 176 N C 2.462 177.898 175.510 -0.124 0.000 1.024 176 N CA 1.464 54.407 53.050 -0.178 0.000 0.869 176 N CB 0.002 38.421 38.487 -0.114 0.000 1.035 176 N HN 0.295 nan 8.380 nan 0.000 0.434 177 A N -0.165 122.605 122.820 -0.083 0.000 1.917 177 A HA -0.176 4.141 4.320 -0.005 0.000 0.219 177 A C 2.192 179.756 177.584 -0.033 0.000 1.182 177 A CA 2.629 54.644 52.037 -0.037 0.000 0.633 177 A CB -0.831 18.168 19.000 -0.001 0.000 0.819 177 A HN 0.691 nan 8.150 nan 0.000 0.448 178 T N -4.057 110.467 114.554 -0.050 0.000 2.959 178 T HA 0.330 4.677 4.350 -0.005 0.000 0.254 178 T C 1.508 176.190 174.700 -0.029 0.000 1.003 178 T CA 0.364 62.451 62.100 -0.023 0.000 0.950 178 T CB -0.225 68.677 68.868 0.056 0.000 1.090 178 T HN 0.189 nan 8.240 nan 0.000 0.503 179 L N 0.545 121.692 121.223 -0.126 0.000 2.376 179 L HA 0.303 4.640 4.340 -0.005 0.000 0.219 179 L C 1.425 178.323 176.870 0.048 0.000 1.133 179 L CA 0.918 55.712 54.840 -0.077 0.000 0.816 179 L CB -0.195 41.676 42.059 -0.313 0.000 0.933 179 L HN 0.306 nan 8.230 nan 0.000 0.449 180 L N -0.163 121.078 121.223 0.030 0.000 3.066 180 L HA 0.200 4.537 4.340 -0.005 0.000 0.265 180 L C 0.744 177.681 176.870 0.112 0.000 1.232 180 L CA -0.403 54.489 54.840 0.086 0.000 1.031 180 L CB -0.216 41.869 42.059 0.042 0.000 1.379 180 L HN 0.222 nan 8.230 nan 0.000 0.563 181 R N 0.697 121.266 120.500 0.116 0.000 2.643 181 R HA 0.316 4.653 4.340 -0.005 0.000 0.270 181 R C -0.234 176.209 176.300 0.239 0.000 1.061 181 R CA 0.105 56.266 56.100 0.102 0.000 1.107 181 R CB 0.189 30.469 30.300 -0.033 0.000 0.999 181 R HN 0.085 nan 8.270 nan 0.000 0.460 182 T N -0.601 114.081 114.554 0.213 0.000 3.008 182 T HA 0.210 4.557 4.350 -0.005 0.000 0.328 182 T C -1.263 173.609 174.700 0.287 0.000 1.020 182 T CA -1.095 61.190 62.100 0.309 0.000 1.043 182 T CB 1.159 70.160 68.868 0.223 0.000 1.010 182 T HN 0.537 nan 8.240 nan 0.000 0.466 183 D N 5.329 125.942 120.400 0.356 0.000 2.347 183 D HA 0.421 5.058 4.640 -0.005 0.000 0.235 183 D C -2.297 174.133 176.300 0.217 0.000 1.149 183 D CA -1.589 52.558 54.000 0.246 0.000 0.850 183 D CB 1.535 42.471 40.800 0.227 0.000 1.061 183 D HN 0.309 nan 8.370 nan 0.000 0.487 184 P HA 0.145 nan 4.420 nan 0.000 0.269 184 P C -2.544 174.765 177.300 0.015 0.000 1.215 184 P CA -1.206 61.920 63.100 0.043 0.000 0.780 184 P CB 0.067 31.815 31.700 0.080 0.000 0.898 185 P HA 0.172 nan 4.420 nan 0.000 0.280 185 P C -0.911 176.452 177.300 0.105 0.000 1.244 185 P CA -0.233 62.906 63.100 0.064 0.000 0.784 185 P CB 0.560 32.152 31.700 -0.180 0.000 0.913 186 K N 2.256 122.763 120.400 0.177 0.000 2.250 186 K HA 0.547 4.864 4.320 -0.005 0.000 0.280 186 K C 0.142 176.877 176.600 0.225 0.000 1.098 186 K CA -0.197 56.183 56.287 0.154 0.000 0.916 186 K CB 0.264 32.843 32.500 0.132 0.000 1.209 186 K HN 0.435 nan 8.250 nan 0.000 0.461 187 A N 3.551 126.482 122.820 0.186 0.000 2.312 187 A HA 0.710 5.027 4.320 -0.005 0.000 0.328 187 A C -0.709 177.042 177.584 0.278 0.000 1.158 187 A CA -0.557 51.612 52.037 0.220 0.000 0.821 187 A CB 0.500 19.555 19.000 0.092 0.000 1.170 187 A HN 0.856 nan 8.150 nan 0.000 0.490 188 H N -1.022 118.152 119.070 0.174 0.000 3.017 188 H HA 0.682 5.235 4.556 -0.005 0.000 0.346 188 H C -2.178 173.318 175.328 0.279 0.000 1.286 188 H CA -1.021 55.125 56.048 0.164 0.000 1.120 188 H CB 0.792 30.617 29.762 0.105 0.000 1.860 188 H HN 0.433 nan 8.280 nan 0.000 0.542 189 V N 1.975 122.051 119.914 0.269 0.000 2.495 189 V HA 0.399 4.516 4.120 -0.005 0.000 0.298 189 V C 0.346 176.707 176.094 0.446 0.000 1.031 189 V CA -0.397 62.102 62.300 0.332 0.000 0.871 189 V CB 1.542 33.609 31.823 0.406 0.000 0.988 189 V HN 1.019 nan 8.190 nan 0.000 0.432 190 T N 0.530 115.267 114.554 0.305 0.000 2.895 190 T HA 0.517 4.864 4.350 -0.005 0.000 0.283 190 T C -0.631 173.813 174.700 -0.427 0.000 1.014 190 T CA -0.603 61.544 62.100 0.078 0.000 1.037 190 T CB 1.642 70.569 68.868 0.097 0.000 1.006 190 T HN 0.714 nan 8.240 nan 0.000 0.468 191 H N 1.934 120.444 119.070 -0.934 0.000 2.539 191 H HA 0.324 4.876 4.556 -0.005 0.000 0.332 191 H C -1.097 173.700 175.328 -0.885 0.000 1.031 191 H CA -0.544 54.791 56.048 -1.188 0.000 1.206 191 H CB 0.760 29.242 29.762 -2.135 0.000 1.446 191 H HN 0.726 nan 8.280 nan 0.000 0.496 192 H N 4.833 123.628 119.070 -0.459 0.000 2.609 192 H HA 0.213 4.766 4.556 -0.006 0.000 0.344 192 H C 0.116 175.259 175.328 -0.308 0.000 1.040 192 H CA -0.780 55.123 56.048 -0.243 0.000 1.216 192 H CB 1.772 31.412 29.762 -0.204 0.000 1.529 192 H HN 0.601 nan 8.280 nan 0.000 0.519 193 R N 2.752 123.240 120.500 -0.020 0.000 2.254 193 R HA 0.477 4.814 4.340 -0.005 0.000 0.318 193 R C -0.399 175.878 176.300 -0.038 0.000 1.031 193 R CA -0.790 55.282 56.100 -0.045 0.000 0.905 193 R CB 1.278 31.605 30.300 0.045 0.000 1.050 193 R HN 0.556 nan 8.270 nan 0.000 0.456 194 R N 3.022 123.479 120.500 -0.071 0.000 2.674 194 R HA 0.363 4.700 4.340 -0.005 0.000 0.266 194 R C -2.114 174.160 176.300 -0.044 0.000 1.016 194 R CA -2.198 53.866 56.100 -0.060 0.000 1.062 194 R CB 0.349 30.600 30.300 -0.081 0.000 1.142 194 R HN 0.333 nan 8.270 nan 0.000 0.517 195 P HA -0.134 nan 4.420 nan 0.000 0.219 195 P C 0.285 177.568 177.300 -0.029 0.000 1.146 195 P CA 1.097 64.181 63.100 -0.027 0.000 0.808 195 P CB 0.209 31.894 31.700 -0.024 0.000 0.779 196 E N -1.437 118.740 120.200 -0.038 0.000 2.333 196 E HA 0.009 4.356 4.350 -0.005 0.000 0.198 196 E C 1.705 178.283 176.600 -0.037 0.000 1.007 196 E CA 1.288 57.665 56.400 -0.038 0.000 0.845 196 E CB -0.839 28.832 29.700 -0.048 0.000 0.766 196 E HN 0.274 nan 8.360 nan 0.000 0.507 197 G N 0.430 109.207 108.800 -0.038 0.000 2.259 197 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.217 197 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.217 197 G C 0.184 175.057 174.900 -0.044 0.000 1.001 197 G CA 0.228 45.309 45.100 -0.032 0.000 0.627 197 G HN 0.459 nan 8.290 nan 0.000 0.501 198 D N -0.100 120.259 120.400 -0.069 0.000 2.475 198 D HA 0.675 5.311 4.640 -0.005 0.000 0.286 198 D C 0.232 176.442 176.300 -0.151 0.000 1.205 198 D CA -0.497 53.442 54.000 -0.102 0.000 1.092 198 D CB 0.664 41.394 40.800 -0.117 0.000 1.147 198 D HN 0.571 nan 8.370 nan 0.000 0.575 199 V N -1.214 118.556 119.914 -0.240 0.000 2.841 199 V HA 0.439 4.556 4.120 -0.005 0.000 0.310 199 V C -0.583 175.244 176.094 -0.446 0.000 1.090 199 V CA -0.858 61.212 62.300 -0.384 0.000 0.930 199 V CB 2.121 33.603 31.823 -0.568 0.000 1.014 199 V HN 0.637 nan 8.190 nan 0.000 0.425 200 T N 5.612 119.907 114.554 -0.431 0.000 2.733 200 T HA 0.547 4.894 4.350 -0.005 0.000 0.294 200 T C -0.305 174.111 174.700 -0.473 0.000 0.956 200 T CA -0.113 61.763 62.100 -0.373 0.000 0.987 200 T CB 0.201 68.948 68.868 -0.202 0.000 0.920 200 T HN 0.339 nan 8.240 nan 0.000 0.470 201 L N 4.283 125.175 121.223 -0.552 0.000 2.257 201 L HA 0.524 4.861 4.340 -0.005 0.000 0.290 201 L C 0.515 177.253 176.870 -0.220 0.000 1.044 201 L CA -0.637 53.911 54.840 -0.486 0.000 0.810 201 L CB 0.941 42.579 42.059 -0.701 0.000 1.193 201 L HN 0.389 nan 8.230 nan 0.000 0.425 202 R N 3.049 123.546 120.500 -0.006 0.000 2.343 202 R HA 0.365 4.702 4.340 -0.005 0.000 0.320 202 R C -1.061 175.382 176.300 0.238 0.000 0.956 202 R CA -0.431 55.704 56.100 0.058 0.000 0.836 202 R CB 1.399 31.562 30.300 -0.229 0.000 1.151 202 R HN 0.654 nan 8.270 nan 0.000 0.450 203 c N 6.951 125.750 118.600 0.332 0.000 2.303 203 c HA 0.492 5.059 4.570 -0.005 0.000 0.341 203 c C -0.880 173.226 174.090 0.028 0.000 1.244 203 c CA -0.641 55.769 56.329 0.134 0.000 1.765 203 c CB -0.804 41.615 42.510 -0.151 0.000 2.379 203 c HN 0.854 nan 8.230 nan 0.000 0.530 204 W N 4.103 125.357 121.300 -0.077 0.000 2.512 204 W HA 0.618 5.275 4.660 -0.005 0.000 0.335 204 W C -0.027 176.531 176.519 0.066 0.000 1.088 204 W CA -0.476 56.862 57.345 -0.010 0.000 1.236 204 W CB 1.271 30.567 29.460 -0.275 0.000 1.307 204 W HN 0.858 nan 8.180 nan 0.000 0.567 205 A N 4.128 127.219 122.820 0.452 0.000 2.357 205 A HA 0.814 5.130 4.320 -0.005 0.000 0.295 205 A C -1.346 176.620 177.584 0.637 0.000 1.121 205 A CA -0.597 51.679 52.037 0.398 0.000 0.742 205 A CB 0.492 19.576 19.000 0.141 0.000 1.181 205 A HN 0.655 nan 8.150 nan 0.000 0.454 206 L N 1.157 122.695 121.223 0.525 0.000 2.301 206 L HA 0.747 5.084 4.340 -0.005 0.000 0.264 206 L C 1.245 178.294 176.870 0.299 0.000 1.016 206 L CA -0.605 54.471 54.840 0.393 0.000 0.821 206 L CB 1.690 43.923 42.059 0.291 0.000 1.346 206 L HN 1.161 nan 8.230 nan 0.000 0.429 207 G N 1.646 110.500 108.800 0.090 0.000 2.395 207 G HA2 -0.296 3.661 3.960 -0.005 0.000 0.300 207 G HA3 -0.296 3.661 3.960 -0.005 0.000 0.300 207 G C -0.382 174.585 174.900 0.112 0.000 0.998 207 G CA 0.754 45.876 45.100 0.036 0.000 1.046 207 G HN 0.538 nan 8.290 nan 0.000 0.513 208 F N -2.028 117.995 119.950 0.122 0.000 2.497 208 F HA 0.901 5.425 4.527 -0.005 0.000 0.331 208 F C -0.316 175.696 175.800 0.354 0.000 1.060 208 F CA -2.829 55.214 58.000 0.073 0.000 0.989 208 F CB 1.393 40.243 39.000 -0.250 0.000 1.245 208 F HN 0.182 nan 8.300 nan 0.000 0.486 209 Y N 1.074 121.662 120.300 0.479 0.000 2.424 209 Y HA 0.483 5.031 4.550 -0.004 0.000 0.323 209 Y C -3.097 173.110 175.900 0.513 0.000 1.174 209 Y CA -2.636 55.765 58.100 0.503 0.000 1.060 209 Y CB 2.011 40.663 38.460 0.320 0.000 1.314 209 Y HN 0.414 nan 8.280 nan 0.000 0.439 210 P HA 0.218 nan 4.420 nan 0.000 0.274 210 P C -0.101 177.162 177.300 -0.061 0.000 1.264 210 P CA 0.950 63.847 63.100 -0.338 0.000 0.795 210 P CB 0.709 32.255 31.700 -0.257 0.000 1.064 211 A N -0.555 121.911 122.820 -0.590 0.000 2.014 211 A HA -0.082 4.235 4.320 -0.005 0.000 0.218 211 A C 0.888 178.413 177.584 -0.099 0.000 1.163 211 A CA 0.994 52.599 52.037 -0.719 0.000 0.652 211 A CB -1.320 16.795 19.000 -1.474 0.000 0.808 211 A HN 0.584 nan 8.150 nan 0.000 0.449 212 D N -0.464 119.849 120.400 -0.145 0.000 2.533 212 D HA 0.310 4.947 4.640 -0.005 0.000 0.236 212 D C -0.379 175.899 176.300 -0.037 0.000 1.137 212 D CA 0.849 54.787 54.000 -0.104 0.000 0.867 212 D CB 0.138 40.846 40.800 -0.154 0.000 1.170 212 D HN 0.316 nan 8.370 nan 0.000 0.474 213 I N 1.548 122.088 120.570 -0.050 0.000 2.842 213 I HA 0.214 4.381 4.170 -0.005 0.000 0.296 213 I C -1.486 174.581 176.117 -0.083 0.000 1.538 213 I CA -0.390 60.864 61.300 -0.077 0.000 0.994 213 I CB 2.036 39.895 38.000 -0.235 0.000 1.372 213 I HN 0.281 nan 8.210 nan 0.000 0.478 214 T N 6.940 121.445 114.554 -0.082 0.000 2.892 214 T HA 0.521 4.868 4.350 -0.005 0.000 0.311 214 T C -0.680 173.984 174.700 -0.060 0.000 1.033 214 T CA -0.355 61.710 62.100 -0.059 0.000 0.991 214 T CB 0.713 69.555 68.868 -0.044 0.000 0.981 214 T HN 0.256 nan 8.240 nan 0.000 0.457 215 L N 4.272 125.462 121.223 -0.055 0.000 2.296 215 L HA 0.711 5.048 4.340 -0.005 0.000 0.286 215 L C 0.512 177.370 176.870 -0.020 0.000 1.023 215 L CA -0.688 54.114 54.840 -0.063 0.000 0.812 215 L CB 1.362 43.385 42.059 -0.059 0.000 1.223 215 L HN 0.708 nan 8.230 nan 0.000 0.421 216 T N -2.061 112.473 114.554 -0.033 0.000 2.900 216 T HA 0.559 4.906 4.350 -0.005 0.000 0.303 216 T C -1.229 173.497 174.700 0.043 0.000 1.142 216 T CA -0.800 61.337 62.100 0.061 0.000 1.007 216 T CB 1.523 70.440 68.868 0.081 0.000 1.156 216 T HN 0.370 nan 8.240 nan 0.000 0.490 217 W N 0.659 122.048 121.300 0.147 0.000 2.627 217 W HA 0.659 5.316 4.660 -0.005 0.000 0.339 217 W C 0.050 176.687 176.519 0.197 0.000 1.058 217 W CA -0.526 56.929 57.345 0.184 0.000 1.223 217 W CB 1.985 31.544 29.460 0.165 0.000 1.389 217 W HN 0.686 nan 8.180 nan 0.000 0.541 218 Q N 1.934 122.041 119.800 0.512 0.000 2.423 218 Q HA 0.532 4.868 4.340 -0.005 0.000 0.278 218 Q C -1.709 174.396 176.000 0.175 0.000 1.097 218 Q CA -1.437 54.544 55.803 0.297 0.000 0.809 218 Q CB 2.914 31.813 28.738 0.268 0.000 1.391 218 Q HN 0.282 nan 8.270 nan 0.000 0.428 219 L N 2.980 124.198 121.223 -0.009 0.000 2.295 219 L HA 0.401 4.737 4.340 -0.005 0.000 0.281 219 L C -0.589 176.193 176.870 -0.145 0.000 1.018 219 L CA 0.163 54.843 54.840 -0.266 0.000 0.841 219 L CB 0.421 42.292 42.059 -0.315 0.000 1.218 219 L HN 0.651 nan 8.230 nan 0.000 0.424 220 N N 4.268 122.893 118.700 -0.126 0.000 2.735 220 N HA -0.202 4.535 4.740 -0.005 0.000 0.248 220 N C 0.727 176.233 175.510 -0.006 0.000 1.083 220 N CA 1.195 54.216 53.050 -0.048 0.000 0.703 220 N CB -1.015 37.437 38.487 -0.060 0.000 1.005 220 N HN 1.206 nan 8.380 nan 0.000 0.550 221 G N -0.243 108.576 108.800 0.032 0.000 2.324 221 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.292 221 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.292 221 G C -0.256 174.643 174.900 -0.000 0.000 1.079 221 G CA 0.800 45.922 45.100 0.037 0.000 1.026 221 G HN 0.634 nan 8.290 nan 0.000 0.506 222 E N -0.903 119.299 120.200 0.004 0.000 2.458 222 E HA 0.262 4.609 4.350 -0.005 0.000 0.278 222 E C 0.319 176.925 176.600 0.010 0.000 1.004 222 E CA -0.820 55.576 56.400 -0.007 0.000 0.823 222 E CB 0.877 30.569 29.700 -0.012 0.000 1.396 222 E HN 0.440 nan 8.360 nan 0.000 0.463 223 E N 1.424 121.627 120.200 0.005 0.000 3.299 223 E HA -0.099 4.248 4.350 -0.005 0.000 0.294 223 E C 0.239 176.866 176.600 0.045 0.000 1.160 223 E CA 0.184 56.595 56.400 0.018 0.000 1.241 223 E CB -0.491 29.213 29.700 0.008 0.000 1.046 223 E HN 0.358 nan 8.360 nan 0.000 0.460 224 L N 2.696 123.968 121.223 0.083 0.000 2.912 224 L HA -0.011 4.326 4.340 -0.005 0.000 0.246 224 L C 1.477 178.423 176.870 0.126 0.000 1.371 224 L CA 0.133 55.045 54.840 0.120 0.000 1.196 224 L CB -0.224 41.957 42.059 0.203 0.000 1.596 224 L HN 0.423 nan 8.230 nan 0.000 0.429 225 T N -0.786 113.818 114.554 0.083 0.000 3.118 225 T HA -0.085 4.262 4.350 -0.005 0.000 0.260 225 T C 1.033 175.769 174.700 0.060 0.000 1.139 225 T CA 0.179 62.322 62.100 0.071 0.000 1.085 225 T CB -0.159 68.736 68.868 0.044 0.000 0.934 225 T HN 0.436 nan 8.240 nan 0.000 0.518 226 Q N 2.564 122.399 119.800 0.058 0.000 2.574 226 Q HA 0.127 4.463 4.340 -0.005 0.000 0.236 226 Q C -0.022 176.000 176.000 0.037 0.000 1.343 226 Q CA 0.263 56.092 55.803 0.043 0.000 0.870 226 Q CB -0.742 28.023 28.738 0.044 0.000 1.655 226 Q HN 0.429 nan 8.270 nan 0.000 0.544 227 E N 1.259 121.478 120.200 0.031 0.000 3.210 227 E HA -0.243 4.104 4.350 -0.005 0.000 0.292 227 E C -1.185 175.429 176.600 0.022 0.000 1.931 227 E CA 0.776 57.189 56.400 0.022 0.000 1.111 227 E CB -0.328 29.378 29.700 0.009 0.000 0.794 227 E HN 0.607 nan 8.360 nan 0.000 0.342 228 M N 2.451 122.076 119.600 0.041 0.000 2.664 228 M HA 0.588 5.064 4.480 -0.005 0.000 0.314 228 M C -0.293 176.041 176.300 0.055 0.000 1.200 228 M CA -0.879 54.452 55.300 0.051 0.000 0.916 228 M CB 1.969 34.649 32.600 0.133 0.000 1.717 228 M HN 0.336 nan 8.290 nan 0.000 0.470 229 E N 3.217 123.466 120.200 0.082 0.000 2.191 229 E HA 0.703 5.049 4.350 -0.005 0.000 0.278 229 E C -1.534 175.127 176.600 0.101 0.000 0.972 229 E CA -0.788 55.675 56.400 0.104 0.000 0.804 229 E CB 1.383 31.188 29.700 0.174 0.000 1.110 229 E HN 0.728 nan 8.360 nan 0.000 0.394 230 L N 1.141 122.274 121.223 -0.150 0.000 2.502 230 L HA 0.790 5.127 4.340 -0.005 0.000 0.253 230 L C -1.079 175.359 176.870 -0.720 0.000 1.070 230 L CA -1.178 53.382 54.840 -0.468 0.000 0.871 230 L CB 1.375 43.301 42.059 -0.222 0.000 1.487 230 L HN 0.329 nan 8.230 nan 0.000 0.408 231 V N -2.761 116.600 119.914 -0.922 0.000 3.046 231 V HA 0.562 4.679 4.120 -0.005 0.000 0.316 231 V C -0.232 175.637 176.094 -0.375 0.000 1.104 231 V CA -0.715 61.172 62.300 -0.688 0.000 1.006 231 V CB 1.663 32.936 31.823 -0.917 0.000 1.058 231 V HN 0.962 nan 8.190 nan 0.000 0.440 232 E N 1.010 121.074 120.200 -0.227 0.000 2.384 232 E HA 0.158 4.505 4.350 -0.005 0.000 0.266 232 E C -0.234 176.322 176.600 -0.074 0.000 1.012 232 E CA -0.278 56.049 56.400 -0.121 0.000 0.901 232 E CB 0.755 30.410 29.700 -0.075 0.000 0.967 232 E HN 0.851 nan 8.360 nan 0.000 0.435 233 T N 5.416 119.959 114.554 -0.019 0.000 2.908 233 T HA 0.034 4.381 4.350 -0.005 0.000 0.301 233 T C 0.051 174.825 174.700 0.122 0.000 1.019 233 T CA 0.272 62.419 62.100 0.079 0.000 1.152 233 T CB 0.031 68.943 68.868 0.074 0.000 0.966 233 T HN 0.411 nan 8.240 nan 0.000 0.540 234 R N 3.675 124.279 120.500 0.172 0.000 2.686 234 R HA 0.607 4.944 4.340 -0.005 0.000 0.286 234 R C -3.154 173.231 176.300 0.143 0.000 0.969 234 R CA -2.390 53.804 56.100 0.158 0.000 0.898 234 R CB 1.523 31.877 30.300 0.089 0.000 1.183 234 R HN 0.299 nan 8.270 nan 0.000 0.456 235 P HA 0.281 nan 4.420 nan 0.000 0.276 235 P C -1.083 176.101 177.300 -0.193 0.000 1.252 235 P CA -0.373 62.575 63.100 -0.255 0.000 0.802 235 P CB 1.543 33.129 31.700 -0.191 0.000 1.035 236 A N 0.414 123.067 122.820 -0.277 0.000 2.423 236 A HA 0.617 4.934 4.320 -0.005 0.000 0.304 236 A C 1.419 178.914 177.584 -0.147 0.000 1.104 236 A CA -0.159 51.780 52.037 -0.163 0.000 0.757 236 A CB 0.764 19.673 19.000 -0.153 0.000 1.313 236 A HN 0.530 nan 8.150 nan 0.000 0.423 237 G N 0.527 109.272 108.800 -0.091 0.000 2.505 237 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.220 237 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.220 237 G C 0.726 175.578 174.900 -0.080 0.000 1.145 237 G CA 1.661 46.717 45.100 -0.074 0.000 0.761 237 G HN 0.925 nan 8.290 nan 0.000 0.571 238 D N -0.450 119.899 120.400 -0.085 0.000 2.363 238 D HA 0.225 4.861 4.640 -0.005 0.000 0.226 238 D C 1.727 177.973 176.300 -0.091 0.000 1.020 238 D CA 0.918 54.872 54.000 -0.076 0.000 0.892 238 D CB -0.530 40.233 40.800 -0.062 0.000 0.900 238 D HN 0.615 nan 8.370 nan 0.000 0.531 239 G N -0.225 108.488 108.800 -0.144 0.000 2.217 239 G HA2 -0.278 3.678 3.960 -0.005 0.000 0.246 239 G HA3 -0.278 3.678 3.960 -0.005 0.000 0.246 239 G C 0.579 175.320 174.900 -0.264 0.000 0.990 239 G CA 0.498 45.506 45.100 -0.153 0.000 0.627 239 G HN 0.778 nan 8.290 nan 0.000 0.522 240 T N -1.053 113.342 114.554 -0.266 0.000 2.788 240 T HA 0.722 5.069 4.350 -0.005 0.000 0.280 240 T C 0.212 174.484 174.700 -0.713 0.000 0.984 240 T CA -0.273 61.673 62.100 -0.256 0.000 0.972 240 T CB 1.590 70.388 68.868 -0.117 0.000 1.039 240 T HN 0.341 nan 8.240 nan 0.000 0.530 241 F N -0.325 119.348 119.950 -0.462 0.000 2.613 241 F HA 0.681 5.206 4.527 -0.004 0.000 0.342 241 F C 0.437 175.720 175.800 -0.861 0.000 1.066 241 F CA -1.036 56.576 58.000 -0.647 0.000 1.002 241 F CB 2.093 40.684 39.000 -0.681 0.000 1.319 241 F HN 0.670 nan 8.300 nan 0.000 0.495 242 Q N 1.461 121.144 119.800 -0.195 0.000 2.418 242 Q HA 0.537 4.874 4.340 -0.005 0.000 0.282 242 Q C -1.807 174.405 176.000 0.354 0.000 1.044 242 Q CA -0.894 54.997 55.803 0.147 0.000 0.813 242 Q CB 3.232 32.089 28.738 0.198 0.000 1.428 242 Q HN 0.728 nan 8.270 nan 0.000 0.402 243 K N 1.853 122.524 120.400 0.451 0.000 2.660 243 K HA 0.417 4.734 4.320 -0.005 0.000 0.285 243 K C -2.130 174.575 176.600 0.175 0.000 0.997 243 K CA -0.544 55.876 56.287 0.221 0.000 0.861 243 K CB 1.363 34.009 32.500 0.244 0.000 1.469 243 K HN 0.731 nan 8.250 nan 0.000 0.395 244 W N 0.774 122.000 121.300 -0.124 0.000 3.118 244 W HA 0.820 5.476 4.660 -0.006 0.000 0.328 244 W C -2.073 174.339 176.519 -0.179 0.000 1.239 244 W CA -1.016 56.142 57.345 -0.312 0.000 1.176 244 W CB 1.427 30.336 29.460 -0.919 0.000 1.433 244 W HN 0.719 nan 8.180 nan 0.000 0.562 245 A N 2.190 125.276 122.820 0.443 0.000 2.427 245 A HA 0.725 5.042 4.320 -0.005 0.000 0.298 245 A C -0.831 177.163 177.584 0.685 0.000 1.036 245 A CA -0.358 51.965 52.037 0.475 0.000 0.701 245 A CB 1.555 20.733 19.000 0.296 0.000 1.250 245 A HN 0.995 nan 8.150 nan 0.000 0.412 246 S N 0.276 116.274 115.700 0.497 0.000 2.632 246 S HA 0.920 5.387 4.470 -0.005 0.000 0.289 246 S C -0.457 174.020 174.600 -0.205 0.000 1.115 246 S CA -0.153 58.110 58.200 0.106 0.000 0.889 246 S CB 1.456 64.629 63.200 -0.045 0.000 1.116 246 S HN 2.162 nan 8.310 nan 0.000 0.486 247 V N -1.495 118.073 119.914 -0.577 0.000 3.087 247 V HA 0.868 4.985 4.120 -0.005 0.000 0.306 247 V C -0.317 175.452 176.094 -0.542 0.000 1.187 247 V CA -0.913 61.070 62.300 -0.527 0.000 0.999 247 V CB 1.052 32.480 31.823 -0.659 0.000 1.049 247 V HN 1.393 nan 8.190 nan 0.000 0.431 248 V N 1.566 121.251 119.914 -0.382 0.000 2.509 248 V HA 0.931 5.048 4.120 -0.005 0.000 0.284 248 V C 0.233 176.067 176.094 -0.434 0.000 1.047 248 V CA -0.070 62.015 62.300 -0.358 0.000 0.952 248 V CB 0.818 32.510 31.823 -0.217 0.000 0.988 248 V HN 2.039 nan 8.190 nan 0.000 0.469 249 V N 1.226 120.856 119.914 -0.474 0.000 2.925 249 V HA 0.751 4.868 4.120 -0.005 0.000 0.311 249 V C -2.988 172.956 176.094 -0.250 0.000 1.104 249 V CA -2.703 59.309 62.300 -0.480 0.000 0.954 249 V CB 1.849 33.135 31.823 -0.896 0.000 1.022 249 V HN 0.732 nan 8.190 nan 0.000 0.427 250 P HA 0.224 nan 4.420 nan 0.000 0.267 250 P C -0.362 176.919 177.300 -0.032 0.000 1.205 250 P CA -0.110 62.962 63.100 -0.047 0.000 0.765 250 P CB 0.424 32.131 31.700 0.012 0.000 0.828 251 L N 3.966 125.173 121.223 -0.026 0.000 2.584 251 L HA 0.249 4.585 4.340 -0.005 0.000 0.272 251 L C 1.340 178.237 176.870 0.044 0.000 1.195 251 L CA 1.961 56.809 54.840 0.014 0.000 0.920 251 L CB -1.129 40.941 42.059 0.017 0.000 1.173 251 L HN 0.782 nan 8.230 nan 0.000 0.489 252 G N 3.690 112.536 108.800 0.076 0.000 2.255 252 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.196 252 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.196 252 G C 0.552 175.515 174.900 0.105 0.000 0.998 252 G CA 0.142 45.292 45.100 0.084 0.000 0.656 252 G HN 0.569 nan 8.290 nan 0.000 0.490 253 K N 0.332 120.805 120.400 0.121 0.000 3.084 253 K HA 0.390 4.707 4.320 -0.005 0.000 0.210 253 K C 0.854 177.601 176.600 0.245 0.000 1.137 253 K CA -0.197 56.190 56.287 0.166 0.000 1.010 253 K CB 0.867 33.466 32.500 0.165 0.000 0.806 253 K HN 0.181 nan 8.250 nan 0.000 0.460 254 E N 1.228 121.562 120.200 0.223 0.000 2.072 254 E HA -0.190 4.156 4.350 -0.005 0.000 0.191 254 E C 1.632 178.455 176.600 0.371 0.000 0.985 254 E CA 1.032 57.590 56.400 0.263 0.000 0.801 254 E CB 0.125 30.003 29.700 0.296 0.000 0.750 254 E HN 0.283 nan 8.360 nan 0.000 0.452 255 Q N 0.377 120.362 119.800 0.308 0.000 2.561 255 Q HA -0.141 4.196 4.340 -0.005 0.000 0.217 255 Q C 0.791 176.925 176.000 0.225 0.000 0.980 255 Q CA 0.671 56.628 55.803 0.256 0.000 0.927 255 Q CB 0.191 29.033 28.738 0.173 0.000 0.980 255 Q HN 0.006 nan 8.270 nan 0.000 0.525 256 K N -0.467 120.089 120.400 0.261 0.000 2.314 256 K HA 0.001 4.317 4.320 -0.005 0.000 0.198 256 K C -0.272 176.352 176.600 0.040 0.000 1.045 256 K CA 0.496 56.850 56.287 0.112 0.000 0.988 256 K CB 0.260 32.779 32.500 0.032 0.000 0.783 256 K HN 0.158 nan 8.250 nan 0.000 0.484 257 Y N 1.334 121.750 120.300 0.193 0.000 2.323 257 Y HA 0.217 4.763 4.550 -0.005 0.000 0.331 257 Y C 0.703 176.842 175.900 0.399 0.000 1.092 257 Y CA -0.907 57.376 58.100 0.305 0.000 1.150 257 Y CB 1.348 39.962 38.460 0.257 0.000 1.200 257 Y HN -0.117 nan 8.280 nan 0.000 0.472 258 T N -0.679 114.146 114.554 0.451 0.000 2.876 258 T HA 0.482 4.829 4.350 -0.005 0.000 0.289 258 T C -0.854 173.700 174.700 -0.244 0.000 1.014 258 T CA -0.861 61.297 62.100 0.098 0.000 0.986 258 T CB 1.178 70.033 68.868 -0.022 0.000 1.021 258 T HN 0.784 nan 8.240 nan 0.000 0.458 259 c N 4.185 122.358 118.600 -0.711 0.000 2.341 259 c HA 0.605 5.172 4.570 -0.005 0.000 0.338 259 c C -0.423 173.179 174.090 -0.812 0.000 1.257 259 c CA -0.371 55.361 56.329 -0.996 0.000 1.883 259 c CB -0.655 41.123 42.510 -1.221 0.000 2.334 259 c HN 0.995 nan 8.230 nan 0.000 0.524 260 H N 4.409 123.311 119.070 -0.280 0.000 2.539 260 H HA 0.455 5.007 4.556 -0.005 0.000 0.332 260 H C -0.800 174.439 175.328 -0.147 0.000 1.031 260 H CA -0.299 55.657 56.048 -0.154 0.000 1.206 260 H CB 1.704 31.411 29.762 -0.091 0.000 1.446 260 H HN 0.494 nan 8.280 nan 0.000 0.496 261 V N 3.649 123.534 119.914 -0.048 0.000 2.370 261 V HA 0.161 4.278 4.120 -0.005 0.000 0.283 261 V C 0.207 176.288 176.094 -0.023 0.000 1.023 261 V CA -0.601 61.660 62.300 -0.064 0.000 0.857 261 V CB 1.780 33.548 31.823 -0.092 0.000 0.985 261 V HN 0.698 nan 8.190 nan 0.000 0.443 262 E N 3.301 123.485 120.200 -0.027 0.000 2.171 262 E HA 0.602 4.949 4.350 -0.005 0.000 0.271 262 E C -0.928 175.686 176.600 0.023 0.000 0.916 262 E CA -0.422 55.975 56.400 -0.005 0.000 0.774 262 E CB 1.149 30.837 29.700 -0.021 0.000 1.128 262 E HN 0.773 nan 8.360 nan 0.000 0.403 263 H N 2.427 121.449 119.070 -0.079 0.000 3.112 263 H HA 0.070 4.622 4.556 -0.005 0.000 0.347 263 H C -0.017 175.297 175.328 -0.023 0.000 1.188 263 H CA -0.302 55.699 56.048 -0.079 0.000 1.240 263 H CB 1.728 31.416 29.762 -0.123 0.000 1.920 263 H HN 0.714 nan 8.280 nan 0.000 0.535 264 E N 2.284 122.189 120.200 -0.490 0.000 2.171 264 E HA -0.116 4.230 4.350 -0.005 0.000 0.197 264 E C 1.455 178.063 176.600 0.013 0.000 0.997 264 E CA 1.417 57.682 56.400 -0.225 0.000 0.810 264 E CB -0.109 29.419 29.700 -0.285 0.000 0.738 264 E HN 0.712 nan 8.360 nan 0.000 0.467 265 G N -0.085 108.877 108.800 0.270 0.000 3.088 265 G HA2 0.084 4.041 3.960 -0.005 0.000 0.212 265 G HA3 0.084 4.041 3.960 -0.005 0.000 0.212 265 G C 0.307 175.329 174.900 0.205 0.000 1.173 265 G CA -0.253 45.025 45.100 0.297 0.000 0.779 265 G HN 0.026 nan 8.290 nan 0.000 0.540 266 L N 1.644 122.970 121.223 0.172 0.000 2.276 266 L HA 0.290 4.626 4.340 -0.005 0.000 0.286 266 L C -1.001 175.906 176.870 0.062 0.000 1.024 266 L CA -1.851 53.050 54.840 0.101 0.000 0.826 266 L CB 2.369 44.483 42.059 0.090 0.000 1.211 266 L HN -0.050 nan 8.230 nan 0.000 0.422 267 P HA -0.104 nan 4.420 nan 0.000 0.219 267 P C -0.132 177.184 177.300 0.026 0.000 1.146 267 P CA 1.121 64.241 63.100 0.034 0.000 0.808 267 P CB 0.543 32.261 31.700 0.031 0.000 0.779 268 E N -0.412 119.805 120.200 0.029 0.000 2.275 268 E HA 0.387 4.734 4.350 -0.005 0.000 0.270 268 E C -2.688 173.929 176.600 0.028 0.000 0.882 268 E CA -2.510 53.905 56.400 0.025 0.000 0.758 268 E CB 1.729 31.442 29.700 0.022 0.000 1.195 268 E HN -0.032 nan 8.360 nan 0.000 0.419 269 P HA -0.015 nan 4.420 nan 0.000 0.267 269 P C -0.798 176.521 177.300 0.032 0.000 1.201 269 P CA 0.236 63.355 63.100 0.033 0.000 0.775 269 P CB 0.529 32.253 31.700 0.040 0.000 0.854 270 L N 1.401 122.634 121.223 0.016 0.000 2.360 270 L HA 0.519 4.856 4.340 -0.005 0.000 0.271 270 L C 0.320 177.160 176.870 -0.051 0.000 1.057 270 L CA -0.260 54.574 54.840 -0.011 0.000 0.803 270 L CB 1.342 43.384 42.059 -0.028 0.000 1.207 270 L HN 0.276 nan 8.230 nan 0.000 0.445 271 T N 3.017 117.520 114.554 -0.085 0.000 2.949 271 T HA 0.633 4.980 4.350 -0.005 0.000 0.300 271 T C -0.724 173.878 174.700 -0.164 0.000 0.988 271 T CA -0.436 61.539 62.100 -0.208 0.000 0.993 271 T CB 1.325 70.135 68.868 -0.098 0.000 0.984 271 T HN 0.107 nan 8.240 nan 0.000 0.442 272 L N 2.710 123.797 121.223 -0.227 0.000 2.354 272 L HA 0.720 5.056 4.340 -0.005 0.000 0.269 272 L C 0.307 177.141 176.870 -0.060 0.000 1.005 272 L CA -0.730 54.044 54.840 -0.110 0.000 0.819 272 L CB 1.817 43.825 42.059 -0.085 0.000 1.311 272 L HN 0.405 nan 8.230 nan 0.000 0.423 273 R N -0.046 120.489 120.500 0.058 0.000 2.888 273 R HA 0.206 4.543 4.340 -0.005 0.000 0.266 273 R C 0.265 176.734 176.300 0.282 0.000 1.020 273 R CA -0.769 55.440 56.100 0.181 0.000 0.963 273 R CB 1.684 32.070 30.300 0.143 0.000 1.197 273 R HN 0.854 nan 8.270 nan 0.000 0.481 274 W N 2.349 123.749 121.300 0.167 0.000 2.387 274 W HA -0.090 4.566 4.660 -0.006 0.000 0.272 274 W C 0.528 177.100 176.519 0.089 0.000 1.224 274 W CA 0.872 58.308 57.345 0.151 0.000 1.210 274 W CB 0.114 29.681 29.460 0.178 0.000 1.125 274 W HN 0.823 nan 8.180 nan 0.000 0.572 275 G N 0.000 108.757 108.800 -0.072 0.000 5.446 275 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 275 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 275 G CA 0.000 44.958 45.100 -0.237 0.000 0.502 275 G HN 0.000 nan 8.290 nan 0.000 0.925