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 2vhm_1_C DATA FIRST_RESID 3 DATA SEQUENCE VKCKPTSPGR RHVVKVVNPE LHKGKPFAPL LEKNSKSGGR NNNGRITTRH DATA SEQUENCE IGGGHKQAYR IVDFKRNKDG IPAVVERLEY DPNRSANIAL VLYKDGERRY DATA SEQUENCE ILAPKGLKAG DQIQSGVDAA IKPGNTLPMR NIPVGSTVHN VEMKPGKGGQ DATA SEQUENCE LARSAGTYVQ IVARDGAYVT LRLRSGEMRK VEADCRATLG EVGNAEHMLR DATA SEQUENCE VLGKAGAARW RGVRPTVRGT AMNPVDHPHG GGEGRNFGKH PVTPWGVQTK DATA SEQUENCE GKKTRSNKRT DKFIVRRR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.095 176.094 0.002 0.000 1.182 3 V CA 0.000 62.300 62.300 0.001 0.000 1.235 3 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 4 K N -1.478 118.925 120.400 0.004 0.000 3.035 4 K HA 0.290 4.610 4.320 -0.000 0.000 0.186 4 K C 0.107 176.712 176.600 0.009 0.000 1.903 4 K CA 0.127 56.417 56.287 0.006 0.000 1.445 4 K CB 0.348 32.852 32.500 0.006 0.000 2.187 4 K HN 0.558 nan 8.250 nan 0.000 0.619 5 C N 2.055 121.363 119.300 0.013 0.000 2.328 5 C HA 0.546 5.006 4.460 -0.000 0.000 0.378 5 C C -0.090 174.908 174.990 0.013 0.000 1.249 5 C CA -0.647 58.382 59.018 0.019 0.000 2.204 5 C CB 1.089 28.848 27.740 0.032 0.000 2.218 5 C HN 0.345 nan 8.230 nan 0.000 0.564 6 K N 0.424 120.833 120.400 0.015 0.000 2.166 6 K HA 0.371 4.691 4.320 -0.000 0.000 0.245 6 K C -1.715 174.887 176.600 0.003 0.000 0.967 6 K CA -0.856 55.434 56.287 0.005 0.000 0.863 6 K CB 1.343 33.846 32.500 0.005 0.000 1.107 6 K HN 0.432 nan 8.250 nan 0.000 0.436 7 P HA 0.085 nan 4.420 nan 0.000 0.220 7 P C -0.785 176.497 177.300 -0.030 0.000 1.154 7 P CA 0.379 63.462 63.100 -0.029 0.000 0.837 7 P CB 0.607 32.279 31.700 -0.047 0.000 0.815 8 T N -1.268 113.263 114.554 -0.039 0.000 3.159 8 T HA 0.425 4.775 4.350 -0.000 0.000 0.343 8 T C -1.210 173.467 174.700 -0.039 0.000 1.364 8 T CA -0.779 61.300 62.100 -0.035 0.000 1.102 8 T CB 1.506 70.352 68.868 -0.037 0.000 1.263 8 T HN -0.041 nan 8.240 nan 0.000 0.477 9 S N 1.724 117.407 115.700 -0.029 0.000 2.745 9 S HA 0.643 5.113 4.470 -0.000 0.000 0.283 9 S C -2.974 171.612 174.600 -0.023 0.000 1.170 9 S CA -1.380 56.800 58.200 -0.032 0.000 1.119 9 S CB 0.489 63.672 63.200 -0.027 0.000 1.035 9 S HN 0.411 nan 8.310 nan 0.000 0.483 10 P HA 0.239 nan 4.420 nan 0.000 0.267 10 P C 1.263 178.559 177.300 -0.007 0.000 1.200 10 P CA -0.111 62.979 63.100 -0.016 0.000 0.772 10 P CB 0.404 32.094 31.700 -0.017 0.000 0.855 11 G N 2.084 110.882 108.800 -0.003 0.000 2.496 11 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.214 11 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.214 11 G C 0.106 175.014 174.900 0.014 0.000 1.234 11 G CA 0.327 45.429 45.100 0.004 0.000 0.807 11 G HN 0.630 nan 8.290 nan 0.000 0.543 12 R N -1.059 119.453 120.500 0.019 0.000 1.490 12 R HA -0.079 4.261 4.340 -0.000 0.000 0.422 12 R C -0.613 175.718 176.300 0.052 0.000 1.172 12 R CA -0.319 55.799 56.100 0.030 0.000 0.585 12 R CB -1.156 29.164 30.300 0.033 0.000 2.337 12 R HN 0.463 nan 8.270 nan 0.000 0.522 13 R N 3.022 123.548 120.500 0.042 0.000 2.486 13 R HA -0.106 4.234 4.340 -0.000 0.000 0.304 13 R C -0.043 176.313 176.300 0.093 0.000 0.913 13 R CA 0.612 56.746 56.100 0.057 0.000 1.124 13 R CB -0.170 30.149 30.300 0.032 0.000 0.891 13 R HN 0.398 nan 8.270 nan 0.000 0.410 14 H N 3.861 122.930 119.070 -0.002 0.000 3.629 14 H HA 0.059 4.615 4.556 -0.000 0.000 0.245 14 H C 0.633 175.960 175.328 -0.002 0.000 1.599 14 H CA 0.206 56.253 56.048 -0.002 0.000 1.557 14 H CB -0.119 29.642 29.762 -0.002 0.000 1.823 14 H HN 0.407 nan 8.280 nan 0.000 0.614 15 V N 3.479 123.342 119.914 -0.085 0.000 3.263 15 V HA -0.016 4.104 4.120 -0.000 0.000 0.248 15 V C 0.583 176.599 176.094 -0.129 0.000 1.145 15 V CA 1.214 63.465 62.300 -0.081 0.000 1.107 15 V CB 0.675 32.477 31.823 -0.035 0.000 0.797 15 V HN 0.669 nan 8.190 nan 0.000 0.467 16 V N -3.020 116.789 119.914 -0.174 0.000 4.475 16 V HA 0.535 4.655 4.120 -0.000 0.000 0.718 16 V C -0.515 175.493 176.094 -0.143 0.000 2.112 16 V CA -1.011 61.208 62.300 -0.135 0.000 3.229 16 V CB 0.073 31.851 31.823 -0.076 0.000 1.020 16 V HN 0.337 nan 8.190 nan 0.000 0.655 17 K N -0.050 120.210 120.400 -0.235 0.000 4.672 17 K HA 0.022 4.342 4.320 -0.000 0.000 0.423 17 K C -0.536 176.015 176.600 -0.082 0.000 1.135 17 K CA 1.045 57.239 56.287 -0.154 0.000 1.181 17 K CB -1.484 30.970 32.500 -0.077 0.000 1.617 17 K HN 1.977 nan 8.250 nan 0.000 0.416 18 V N -2.648 117.231 119.914 -0.057 0.000 3.282 18 V HA 0.911 5.031 4.120 -0.000 0.000 0.295 18 V C -0.152 176.034 176.094 0.153 0.000 1.451 18 V CA -0.782 61.544 62.300 0.043 0.000 1.062 18 V CB 2.628 34.458 31.823 0.012 0.000 1.128 18 V HN 0.092 nan 8.190 nan 0.000 0.456 19 V N 0.094 120.065 119.914 0.094 0.000 4.537 19 V HA 0.563 4.683 4.120 -0.000 0.000 0.308 19 V C -1.052 175.071 176.094 0.048 0.000 1.541 19 V CA -0.079 62.267 62.300 0.078 0.000 0.869 19 V CB 1.843 33.701 31.823 0.059 0.000 1.211 19 V HN 1.303 nan 8.190 nan 0.000 0.463 20 N N 0.892 119.611 118.700 0.033 0.000 2.399 20 N HA 0.560 5.300 4.740 -0.000 0.000 0.295 20 N C -2.668 172.851 175.510 0.014 0.000 1.048 20 N CA -1.550 51.512 53.050 0.021 0.000 0.886 20 N CB 1.794 40.289 38.487 0.013 0.000 1.185 20 N HN 0.115 nan 8.380 nan 0.000 0.487 21 P HA 0.129 nan 4.420 nan 0.000 0.231 21 P C -0.820 176.469 177.300 -0.018 0.000 1.257 21 P CA 0.656 63.755 63.100 -0.002 0.000 0.656 21 P CB 0.149 31.846 31.700 -0.005 0.000 0.993 22 E N -1.732 118.446 120.200 -0.037 0.000 3.231 22 E HA 0.109 4.459 4.350 -0.000 0.000 0.243 22 E C -1.935 174.599 176.600 -0.110 0.000 1.208 22 E CA -0.132 56.225 56.400 -0.071 0.000 0.544 22 E CB -1.598 28.058 29.700 -0.074 0.000 0.905 22 E HN 0.155 nan 8.360 nan 0.000 0.535 23 L N 1.060 122.227 121.223 -0.094 0.000 2.279 23 L HA 0.951 5.291 4.340 -0.000 0.000 0.262 23 L C -0.372 176.465 176.870 -0.054 0.000 1.019 23 L CA -0.607 54.182 54.840 -0.085 0.000 0.823 23 L CB 1.704 43.732 42.059 -0.052 0.000 1.358 23 L HN 0.465 nan 8.230 nan 0.000 0.432 24 H N -0.349 118.635 119.070 -0.143 0.000 2.974 24 H HA 0.350 4.906 4.556 0.000 0.000 0.366 24 H C 0.055 175.351 175.328 -0.053 0.000 1.155 24 H CA -0.437 55.542 56.048 -0.115 0.000 1.186 24 H CB 2.380 32.042 29.762 -0.165 0.000 1.799 24 H HN 0.760 nan 8.280 nan 0.000 0.541 25 K N 2.539 122.650 120.400 -0.481 0.000 1.976 25 K HA -0.149 4.171 4.320 -0.000 0.000 0.233 25 K C 0.744 177.376 176.600 0.054 0.000 1.012 25 K CA 2.257 58.398 56.287 -0.244 0.000 1.049 25 K CB -0.741 31.528 32.500 -0.385 0.000 0.722 25 K HN 0.668 nan 8.250 nan 0.000 0.465 26 G N 0.085 109.013 108.800 0.214 0.000 2.696 26 G HA2 0.341 4.301 3.960 -0.000 0.000 0.329 26 G HA3 0.341 4.301 3.960 -0.000 0.000 0.329 26 G C -0.891 174.156 174.900 0.245 0.000 0.973 26 G CA -0.303 44.926 45.100 0.214 0.000 1.257 26 G HN 0.275 nan 8.290 nan 0.000 0.456 27 K N 2.623 123.148 120.400 0.209 0.000 2.895 27 K HA 0.232 4.552 4.320 -0.000 0.000 0.200 27 K C -1.883 174.860 176.600 0.238 0.000 1.133 27 K CA -0.864 55.550 56.287 0.210 0.000 1.060 27 K CB 1.576 34.164 32.500 0.146 0.000 0.735 27 K HN 0.199 nan 8.250 nan 0.000 0.451 28 P HA -0.223 nan 4.420 nan 0.000 0.214 28 P C 0.266 177.728 177.300 0.269 0.000 1.172 28 P CA 1.086 64.309 63.100 0.206 0.000 0.925 28 P CB -0.094 31.706 31.700 0.166 0.000 0.793 29 F N -1.120 118.864 119.950 0.056 0.000 2.543 29 F HA 0.459 4.986 4.527 -0.000 0.000 0.375 29 F C 1.019 176.870 175.800 0.085 0.000 1.075 29 F CA -1.386 56.651 58.000 0.061 0.000 1.225 29 F CB -0.599 38.432 39.000 0.053 0.000 1.099 29 F HN -0.044 nan 8.300 nan 0.000 0.561 30 A N 4.092 126.899 122.820 -0.021 0.000 2.063 30 A HA 0.297 4.617 4.320 -0.000 0.000 0.211 30 A C -1.398 176.128 177.584 -0.097 0.000 1.177 30 A CA -0.116 51.860 52.037 -0.102 0.000 0.759 30 A CB -1.658 17.324 19.000 -0.029 0.000 0.857 30 A HN 0.643 nan 8.150 nan 0.000 0.468 31 P HA 0.128 nan 4.420 nan 0.000 0.208 31 P C -0.439 176.862 177.300 0.002 0.000 1.341 31 P CA -0.077 63.051 63.100 0.047 0.000 1.235 31 P CB -1.282 30.506 31.700 0.148 0.000 1.764 32 L N -0.338 120.912 121.223 0.044 0.000 2.788 32 L HA -0.203 4.137 4.340 -0.000 0.000 0.337 32 L C 1.380 178.302 176.870 0.087 0.000 1.269 32 L CA 0.720 55.618 54.840 0.095 0.000 0.842 32 L CB -1.225 40.923 42.059 0.149 0.000 1.070 32 L HN 0.119 nan 8.230 nan 0.000 0.559 33 L N 0.691 121.996 121.223 0.138 0.000 2.448 33 L HA -0.023 4.317 4.340 -0.000 0.000 0.184 33 L C 1.744 178.642 176.870 0.048 0.000 1.310 33 L CA 1.198 56.129 54.840 0.152 0.000 2.940 33 L CB 0.095 42.317 42.059 0.272 0.000 2.857 33 L HN 1.144 nan 8.230 nan 0.000 1.053 34 E N -1.000 119.211 120.200 0.019 0.000 2.603 34 E HA 0.003 4.353 4.350 -0.000 0.000 0.224 34 E C -0.060 176.492 176.600 -0.079 0.000 0.896 34 E CA -0.127 56.258 56.400 -0.024 0.000 1.224 34 E CB -0.289 29.413 29.700 0.003 0.000 1.206 34 E HN 0.432 nan 8.360 nan 0.000 0.576 35 K N 2.186 122.520 120.400 -0.110 0.000 2.518 35 K HA 0.381 4.701 4.320 -0.000 0.000 0.244 35 K C -0.811 175.612 176.600 -0.295 0.000 1.232 35 K CA -0.532 55.659 56.287 -0.160 0.000 1.189 35 K CB -0.764 31.669 32.500 -0.113 0.000 1.737 35 K HN 0.029 nan 8.250 nan 0.000 0.333 36 N N -0.063 118.484 118.700 -0.256 0.000 2.405 36 N HA 0.142 4.882 4.740 -0.000 0.000 0.274 36 N C -1.423 173.975 175.510 -0.188 0.000 1.170 36 N CA -0.956 51.916 53.050 -0.297 0.000 0.848 36 N CB 1.642 39.859 38.487 -0.449 0.000 1.629 36 N HN 0.294 nan 8.380 nan 0.000 0.481 37 S N -0.647 114.954 115.700 -0.165 0.000 2.532 37 S HA 0.454 4.924 4.470 -0.000 0.000 0.301 37 S C 0.940 175.486 174.600 -0.091 0.000 1.083 37 S CA -0.628 57.506 58.200 -0.110 0.000 1.025 37 S CB 2.031 65.174 63.200 -0.096 0.000 1.056 37 S HN 0.713 nan 8.310 nan 0.000 0.494 38 K N 2.146 122.505 120.400 -0.068 0.000 2.005 38 K HA -0.117 4.203 4.320 -0.000 0.000 0.229 38 K C 0.412 176.977 176.600 -0.059 0.000 1.050 38 K CA 1.461 57.714 56.287 -0.056 0.000 0.994 38 K CB -1.218 31.253 32.500 -0.048 0.000 0.736 38 K HN 1.079 nan 8.250 nan 0.000 0.448 39 S N -0.511 115.154 115.700 -0.058 0.000 2.834 39 S HA -0.020 4.450 4.470 -0.000 0.000 0.854 39 S C 0.474 175.040 174.600 -0.057 0.000 0.853 39 S CA -0.137 58.030 58.200 -0.057 0.000 1.494 39 S CB -1.057 62.108 63.200 -0.059 0.000 1.072 39 S HN 0.854 nan 8.310 nan 0.000 0.310 40 G N 3.621 112.390 108.800 -0.050 0.000 2.781 40 G HA2 0.626 4.586 3.960 -0.000 0.000 0.157 40 G HA3 0.626 4.586 3.960 -0.000 0.000 0.157 40 G C 0.947 175.810 174.900 -0.062 0.000 1.823 40 G CA 0.915 45.984 45.100 -0.051 0.000 0.932 40 G HN 1.741 nan 8.290 nan 0.000 0.398 41 G N -1.766 107.005 108.800 -0.048 0.000 3.078 41 G HA2 0.362 4.322 3.960 -0.000 0.000 0.131 41 G HA3 0.362 4.322 3.960 -0.000 0.000 0.131 41 G C 0.571 175.455 174.900 -0.027 0.000 1.219 41 G CA 0.533 45.605 45.100 -0.048 0.000 1.319 41 G HN 0.570 nan 8.290 nan 0.000 0.653 42 R N 0.584 121.077 120.500 -0.011 0.000 2.122 42 R HA -0.214 4.126 4.340 -0.000 0.000 0.316 42 R C -0.244 176.048 176.300 -0.014 0.000 0.421 42 R CA 2.340 58.436 56.100 -0.006 0.000 2.035 42 R CB -0.453 29.851 30.300 0.006 0.000 0.480 42 R HN 0.788 nan 8.270 nan 0.000 0.728 43 N N -0.835 117.861 118.700 -0.008 0.000 2.926 43 N HA 0.177 4.917 4.740 -0.000 0.000 0.201 43 N C -1.169 174.341 175.510 0.000 0.000 1.419 43 N CA -0.387 52.658 53.050 -0.008 0.000 0.838 43 N CB 0.390 38.868 38.487 -0.015 0.000 1.534 43 N HN 0.375 nan 8.380 nan 0.000 0.569 44 N N 1.578 120.279 118.700 0.002 0.000 3.189 44 N HA 0.363 5.103 4.740 -0.000 0.000 0.204 44 N C -0.892 174.621 175.510 0.005 0.000 1.231 44 N CA 1.006 54.060 53.050 0.006 0.000 1.130 44 N CB 0.318 38.809 38.487 0.007 0.000 1.393 44 N HN 0.665 nan 8.380 nan 0.000 0.540 45 N N -2.509 116.193 118.700 0.004 0.000 5.627 45 N HA -0.044 4.696 4.740 -0.000 0.000 0.405 45 N C -0.507 175.005 175.510 0.004 0.000 1.700 45 N CA 0.512 53.564 53.050 0.004 0.000 2.288 45 N CB -1.051 37.440 38.487 0.006 0.000 0.616 45 N HN 0.263 nan 8.380 nan 0.000 0.510 46 G N 0.818 109.620 108.800 0.003 0.000 2.686 46 G HA2 0.367 4.327 3.960 -0.000 0.000 0.280 46 G HA3 0.367 4.327 3.960 -0.000 0.000 0.280 46 G C 0.364 175.267 174.900 0.005 0.000 0.666 46 G CA 0.755 45.857 45.100 0.003 0.000 2.114 46 G HN 0.741 nan 8.290 nan 0.000 0.553 47 R N -0.414 120.089 120.500 0.005 0.000 4.858 47 R HA -0.012 4.328 4.340 -0.000 0.000 0.240 47 R C 0.902 177.207 176.300 0.008 0.000 0.898 47 R CA -0.350 55.754 56.100 0.006 0.000 0.595 47 R CB -0.545 29.759 30.300 0.006 0.000 2.095 47 R HN 0.245 nan 8.270 nan 0.000 0.360 48 I N 0.389 120.964 120.570 0.009 0.000 4.139 48 I HA 0.036 4.206 4.170 -0.000 0.000 0.146 48 I C 1.864 177.989 176.117 0.013 0.000 1.406 48 I CA 0.664 61.970 61.300 0.010 0.000 0.971 48 I CB -0.255 37.751 38.000 0.010 0.000 1.710 48 I HN 0.494 nan 8.210 nan 0.000 0.898 49 T N -1.344 113.220 114.554 0.017 0.000 3.480 49 T HA 0.119 4.469 4.350 -0.000 0.000 0.229 49 T C -0.269 174.444 174.700 0.022 0.000 0.944 49 T CA 0.498 62.611 62.100 0.022 0.000 1.388 49 T CB 0.255 69.142 68.868 0.031 0.000 1.180 49 T HN 0.631 nan 8.240 nan 0.000 0.414 50 T N 2.537 117.108 114.554 0.027 0.000 0.544 50 T HA -0.022 4.328 4.350 -0.000 0.000 0.774 50 T C -1.063 173.646 174.700 0.015 0.000 0.992 50 T CA 0.155 62.268 62.100 0.022 0.000 4.075 50 T CB -0.312 68.565 68.868 0.016 0.000 2.302 50 T HN 1.009 nan 8.240 nan 0.000 0.398 51 R N 2.103 122.602 120.500 -0.002 0.000 1.605 51 R HA -0.173 4.167 4.340 -0.000 0.000 0.337 51 R C 0.223 176.498 176.300 -0.042 0.000 1.332 51 R CA 1.752 57.813 56.100 -0.065 0.000 1.365 51 R CB -1.570 28.692 30.300 -0.064 0.000 3.716 51 R HN 0.916 nan 8.270 nan 0.000 0.418 52 H N 1.709 120.772 119.070 -0.011 0.000 2.211 52 H HA 0.670 5.226 4.556 -0.000 0.000 0.327 52 H C 1.289 176.599 175.328 -0.030 0.000 1.722 52 H CA -0.110 55.927 56.048 -0.019 0.000 1.437 52 H CB 0.203 29.954 29.762 -0.018 0.000 1.716 52 H HN 0.627 nan 8.280 nan 0.000 0.618 53 I N -2.510 118.133 120.570 0.123 0.000 9.278 53 I HA -0.139 4.031 4.170 -0.000 0.000 0.297 53 I C 0.729 176.797 176.117 -0.081 0.000 1.907 53 I CA 1.183 62.478 61.300 -0.007 0.000 2.024 53 I CB -1.582 36.409 38.000 -0.015 0.000 3.984 53 I HN 1.254 nan 8.210 nan 0.000 0.195 54 G N 0.734 109.446 108.800 -0.147 0.000 3.265 54 G HA2 0.455 4.415 3.960 -0.000 0.000 0.488 54 G HA3 0.455 4.415 3.960 -0.000 0.000 0.488 54 G C 0.289 175.087 174.900 -0.169 0.000 0.742 54 G CA 0.095 45.103 45.100 -0.154 0.000 0.841 54 G HN 2.632 nan 8.290 nan 0.000 0.457 55 G N 1.172 109.835 108.800 -0.228 0.000 4.783 55 G HA2 0.635 4.595 3.960 -0.000 0.000 0.225 55 G HA3 0.635 4.595 3.960 -0.000 0.000 0.225 55 G C 0.485 175.286 174.900 -0.165 0.000 1.572 55 G CA 0.727 45.725 45.100 -0.170 0.000 1.037 55 G HN 1.703 nan 8.290 nan 0.000 0.487 56 G N -0.726 107.986 108.800 -0.148 0.000 2.477 56 G HA2 0.621 4.581 3.960 -0.000 0.000 0.304 56 G HA3 0.621 4.581 3.960 -0.000 0.000 0.304 56 G C -0.516 174.450 174.900 0.109 0.000 1.175 56 G CA -0.498 44.572 45.100 -0.050 0.000 0.907 56 G HN 0.262 nan 8.290 nan 0.000 0.509 57 H N -0.714 118.353 119.070 -0.005 0.000 2.669 57 H HA 0.290 4.846 4.556 -0.000 0.000 0.318 57 H C 1.025 176.351 175.328 -0.003 0.000 1.429 57 H CA 0.291 56.340 56.048 0.002 0.000 1.460 57 H CB 1.830 31.608 29.762 0.025 0.000 1.784 57 H HN 0.684 nan 8.280 nan 0.000 0.750 58 K N -1.057 119.353 120.400 0.017 0.000 3.178 58 K HA -0.215 4.105 4.320 -0.000 0.000 0.341 58 K C -0.304 176.261 176.600 -0.060 0.000 0.691 58 K CA 1.311 57.595 56.287 -0.004 0.000 1.493 58 K CB -1.745 30.774 32.500 0.032 0.000 1.134 58 K HN 0.704 nan 8.250 nan 0.000 0.499 59 Q N 1.113 120.869 119.800 -0.073 0.000 2.616 59 Q HA 0.386 4.726 4.340 -0.000 0.000 0.269 59 Q C 0.784 176.738 176.000 -0.076 0.000 1.148 59 Q CA 0.509 56.262 55.803 -0.083 0.000 1.003 59 Q CB 0.700 29.392 28.738 -0.075 0.000 1.322 59 Q HN 0.776 nan 8.270 nan 0.000 0.518 60 A N -0.232 122.560 122.820 -0.047 0.000 2.697 60 A HA 0.218 4.538 4.320 -0.000 0.000 0.111 60 A C -1.268 176.341 177.584 0.042 0.000 1.504 60 A CA -0.174 51.855 52.037 -0.013 0.000 2.637 60 A CB -0.504 18.498 19.000 0.005 0.000 2.822 60 A HN 0.735 nan 8.150 nan 0.000 1.206 61 Y N 1.004 121.226 120.300 -0.130 0.000 2.618 61 Y HA -0.144 4.406 4.550 -0.000 0.000 0.111 61 Y C 1.341 177.143 175.900 -0.164 0.000 1.744 61 Y CA 1.703 59.709 58.100 -0.156 0.000 1.325 61 Y CB 0.085 38.440 38.460 -0.176 0.000 1.964 61 Y HN 0.632 nan 8.280 nan 0.000 0.274 62 R N 5.628 125.994 120.500 -0.223 0.000 2.453 62 R HA 0.098 4.438 4.340 -0.000 0.000 0.233 62 R C 1.466 177.554 176.300 -0.354 0.000 0.895 62 R CA 0.942 56.910 56.100 -0.220 0.000 1.028 62 R CB 0.050 30.251 30.300 -0.165 0.000 1.255 62 R HN 0.805 nan 8.270 nan 0.000 0.571 63 I N -0.274 119.963 120.570 -0.555 0.000 4.909 63 I HA -0.405 3.765 4.170 -0.000 0.000 0.038 63 I C 0.137 175.951 176.117 -0.505 0.000 0.635 63 I CA 1.549 62.396 61.300 -0.754 0.000 0.209 63 I CB -2.095 35.235 38.000 -1.116 0.000 0.322 63 I HN 0.018 nan 8.210 nan 0.000 0.152 64 V N -2.064 117.571 119.914 -0.466 0.000 3.218 64 V HA 0.749 4.869 4.120 -0.000 0.000 0.266 64 V C -0.738 175.227 176.094 -0.215 0.000 1.831 64 V CA -0.325 61.797 62.300 -0.297 0.000 0.997 64 V CB 1.050 32.739 31.823 -0.223 0.000 1.324 64 V HN 1.752 nan 8.190 nan 0.000 0.469 65 D N -0.896 119.343 120.400 -0.268 0.000 10.716 65 D HA 0.196 4.836 4.640 -0.000 0.000 0.306 65 D C -1.440 174.672 176.300 -0.313 0.000 3.160 65 D CA 0.291 54.187 54.000 -0.175 0.000 2.863 65 D CB -0.605 40.193 40.800 -0.003 0.000 1.227 65 D HN 0.787 nan 8.370 nan 0.000 0.954 66 F N 1.272 121.230 119.950 0.013 0.000 3.750 66 F HA 0.386 4.913 4.527 -0.000 0.000 0.327 66 F C 1.206 177.012 175.800 0.011 0.000 1.225 66 F CA -0.281 57.720 58.000 0.001 0.000 0.928 66 F CB 0.146 39.141 39.000 -0.008 0.000 1.670 66 F HN 0.629 nan 8.300 nan 0.000 0.521 67 K N 0.820 121.366 120.400 0.243 0.000 9.851 67 K HA -0.385 3.935 4.320 -0.000 0.000 0.510 67 K C 0.288 176.946 176.600 0.096 0.000 0.393 67 K CA 2.071 58.433 56.287 0.125 0.000 1.926 67 K CB -1.219 31.349 32.500 0.113 0.000 0.782 67 K HN 0.523 nan 8.250 nan 0.000 1.104 68 R N 1.353 121.918 120.500 0.109 0.000 2.992 68 R HA -0.130 4.210 4.340 -0.000 0.000 0.263 68 R C -1.014 175.321 176.300 0.058 0.000 0.902 68 R CA 0.590 56.751 56.100 0.102 0.000 0.667 68 R CB -1.258 29.120 30.300 0.130 0.000 1.504 68 R HN 0.524 nan 8.270 nan 0.000 0.489 69 N N 0.936 119.654 118.700 0.029 0.000 2.322 69 N HA 0.017 4.757 4.740 -0.000 0.000 0.216 69 N C -0.067 175.416 175.510 -0.045 0.000 1.144 69 N CA 0.239 53.289 53.050 0.000 0.000 0.830 69 N CB 0.544 39.032 38.487 0.002 0.000 1.034 69 N HN 0.370 nan 8.380 nan 0.000 0.484 70 K N 0.756 121.106 120.400 -0.085 0.000 2.156 70 K HA 0.248 4.568 4.320 -0.000 0.000 0.271 70 K C -1.057 175.495 176.600 -0.080 0.000 0.995 70 K CA -0.351 55.825 56.287 -0.185 0.000 0.890 70 K CB 0.846 33.026 32.500 -0.533 0.000 1.073 70 K HN -0.137 nan 8.250 nan 0.000 0.454 71 D N 0.853 121.219 120.400 -0.056 0.000 2.732 71 D HA 0.305 4.944 4.640 -0.000 0.000 0.292 71 D C -0.275 176.029 176.300 0.008 0.000 1.135 71 D CA 0.138 54.142 54.000 0.005 0.000 1.071 71 D CB 1.074 41.878 40.800 0.008 0.000 1.457 71 D HN 0.626 nan 8.370 nan 0.000 0.547 72 G N -0.023 108.792 108.800 0.027 0.000 2.449 72 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.304 72 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.304 72 G C -0.134 174.788 174.900 0.037 0.000 0.962 72 G CA 0.869 45.985 45.100 0.027 0.000 0.943 72 G HN 0.327 nan 8.290 nan 0.000 0.514 73 I N -0.793 119.820 120.570 0.072 0.000 2.722 73 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 73 I C -2.452 173.795 176.117 0.217 0.000 1.267 73 I CA -2.393 58.977 61.300 0.116 0.000 1.036 73 I CB 2.821 40.860 38.000 0.066 0.000 1.281 73 I HN -0.125 nan 8.210 nan 0.000 0.423 74 P HA 0.632 nan 4.420 nan 0.000 0.289 74 P C -1.279 176.072 177.300 0.084 0.000 1.299 74 P CA -0.427 62.741 63.100 0.113 0.000 0.766 74 P CB 0.885 32.620 31.700 0.060 0.000 1.226 75 A N -1.148 121.626 122.820 -0.075 0.000 2.610 75 A HA 0.657 4.977 4.320 -0.000 0.000 0.291 75 A C -1.862 175.625 177.584 -0.163 0.000 1.086 75 A CA -0.487 51.388 52.037 -0.270 0.000 0.677 75 A CB 1.004 19.661 19.000 -0.572 0.000 1.278 75 A HN 0.218 nan 8.150 nan 0.000 0.414 76 V N 1.136 120.944 119.914 -0.177 0.000 2.509 76 V HA 0.282 4.402 4.120 -0.000 0.000 0.289 76 V C -0.298 175.729 176.094 -0.113 0.000 1.026 76 V CA -0.594 61.641 62.300 -0.109 0.000 0.872 76 V CB 1.316 33.092 31.823 -0.078 0.000 1.017 76 V HN 0.793 nan 8.190 nan 0.000 0.436 77 V N 4.565 124.424 119.914 -0.092 0.000 2.509 77 V HA 0.023 4.143 4.120 -0.000 0.000 0.297 77 V C 1.320 177.370 176.094 -0.073 0.000 1.014 77 V CA 0.716 62.969 62.300 -0.079 0.000 1.127 77 V CB 0.646 32.440 31.823 -0.047 0.000 0.925 77 V HN 0.941 nan 8.190 nan 0.000 0.480 78 E N 4.076 124.226 120.200 -0.084 0.000 2.465 78 E HA 0.280 4.630 4.350 -0.000 0.000 0.195 78 E C 0.112 176.639 176.600 -0.122 0.000 1.028 78 E CA -0.280 56.056 56.400 -0.106 0.000 0.899 78 E CB 0.365 29.996 29.700 -0.116 0.000 1.032 78 E HN 0.530 nan 8.360 nan 0.000 0.468 79 R N 0.038 120.516 120.500 -0.037 0.000 8.684 79 R HA -0.067 4.273 4.340 -0.000 0.000 0.243 79 R C -1.365 175.035 176.300 0.166 0.000 0.820 79 R CA 0.057 56.183 56.100 0.042 0.000 2.102 79 R CB -1.045 29.233 30.300 -0.037 0.000 1.134 79 R HN 0.041 nan 8.270 nan 0.000 1.028 80 L N 2.631 123.939 121.223 0.142 0.000 2.476 80 L HA 0.529 4.869 4.340 -0.000 0.000 0.255 80 L C 0.676 177.661 176.870 0.191 0.000 1.218 80 L CA -0.117 54.797 54.840 0.124 0.000 0.819 80 L CB 0.515 42.615 42.059 0.068 0.000 1.119 80 L HN 0.659 nan 8.230 nan 0.000 0.485 81 E N -1.068 119.215 120.200 0.138 0.000 2.413 81 E HA 0.293 4.643 4.350 -0.000 0.000 0.277 81 E C -1.750 174.981 176.600 0.218 0.000 0.958 81 E CA -0.769 55.705 56.400 0.122 0.000 0.779 81 E CB 2.399 32.125 29.700 0.044 0.000 1.278 81 E HN 0.342 nan 8.360 nan 0.000 0.456 82 Y N 1.878 122.194 120.300 0.027 0.000 2.319 82 Y HA 0.327 4.877 4.550 -0.000 0.000 0.328 82 Y C -0.782 175.161 175.900 0.071 0.000 1.133 82 Y CA -0.625 57.488 58.100 0.021 0.000 1.265 82 Y CB 0.880 39.312 38.460 -0.046 0.000 1.218 82 Y HN 0.404 nan 8.280 nan 0.000 0.508 83 D N 7.634 128.209 120.400 0.292 0.000 2.593 83 D HA 0.435 5.075 4.640 -0.000 0.000 0.251 83 D C -3.058 173.125 176.300 -0.196 0.000 1.140 83 D CA -2.147 51.901 54.000 0.079 0.000 0.855 83 D CB 2.527 43.457 40.800 0.217 0.000 1.267 83 D HN 0.234 nan 8.370 nan 0.000 0.532 84 P HA 0.441 nan 4.420 nan 0.000 0.287 84 P C -0.176 177.078 177.300 -0.076 0.000 1.296 84 P CA -0.367 62.557 63.100 -0.294 0.000 0.811 84 P CB 0.631 32.109 31.700 -0.369 0.000 1.211 85 N N -2.231 116.439 118.700 -0.050 0.000 2.853 85 N HA -0.255 4.485 4.740 -0.000 0.000 0.239 85 N C -0.026 175.497 175.510 0.022 0.000 0.967 85 N CA 1.119 54.163 53.050 -0.011 0.000 0.973 85 N CB -0.534 37.940 38.487 -0.022 0.000 1.104 85 N HN 0.420 nan 8.380 nan 0.000 0.602 86 R N 0.638 121.164 120.500 0.044 0.000 2.867 86 R HA 0.168 4.508 4.340 -0.000 0.000 0.288 86 R C -1.220 175.165 176.300 0.142 0.000 1.360 86 R CA -0.132 56.017 56.100 0.081 0.000 1.042 86 R CB 0.600 30.943 30.300 0.071 0.000 1.287 86 R HN 0.145 nan 8.270 nan 0.000 0.404 87 S N 2.438 118.244 115.700 0.176 0.000 2.528 87 S HA 0.634 5.104 4.470 -0.000 0.000 0.277 87 S C 0.707 175.384 174.600 0.129 0.000 1.297 87 S CA 0.353 58.700 58.200 0.245 0.000 1.052 87 S CB 1.755 65.083 63.200 0.214 0.000 0.917 87 S HN 0.881 nan 8.310 nan 0.000 0.492 88 A N 2.825 125.710 122.820 0.109 0.000 2.407 88 A HA 0.181 4.501 4.320 -0.000 0.000 0.220 88 A C 0.311 177.905 177.584 0.017 0.000 2.882 88 A CA -0.022 52.014 52.037 -0.002 0.000 1.564 88 A CB -1.773 17.257 19.000 0.050 0.000 0.204 88 A HN 1.007 nan 8.150 nan 0.000 0.548 89 N N -1.708 117.068 118.700 0.127 0.000 5.495 89 N HA -0.226 4.514 4.740 -0.000 0.000 0.335 89 N C 0.435 176.027 175.510 0.137 0.000 0.914 89 N CA 1.383 54.528 53.050 0.159 0.000 1.149 89 N CB -0.538 38.002 38.487 0.089 0.000 0.791 89 N HN 0.474 nan 8.380 nan 0.000 0.517 90 I N -0.838 119.805 120.570 0.122 0.000 4.239 90 I HA 0.247 4.416 4.170 -0.000 0.000 0.282 90 I C -0.766 175.373 176.117 0.038 0.000 1.112 90 I CA 0.788 62.163 61.300 0.125 0.000 1.324 90 I CB 0.436 38.581 38.000 0.242 0.000 1.786 90 I HN 0.869 nan 8.210 nan 0.000 0.427 91 A N 1.304 124.128 122.820 0.008 0.000 2.416 91 A HA -0.197 4.123 4.320 -0.000 0.000 0.679 91 A C 0.261 177.738 177.584 -0.178 0.000 0.152 91 A CA 0.576 52.590 52.037 -0.039 0.000 0.074 91 A CB -0.962 18.027 19.000 -0.019 0.000 3.935 91 A HN 0.445 nan 8.150 nan 0.000 0.542 92 L N 4.148 125.258 121.223 -0.188 0.000 1.886 92 L HA 0.351 4.691 4.340 -0.000 0.000 0.226 92 L C 1.206 177.933 176.870 -0.238 0.000 1.091 92 L CA 2.725 57.370 54.840 -0.325 0.000 0.799 92 L CB -0.762 41.221 42.059 -0.126 0.000 0.889 92 L HN 2.185 nan 8.230 nan 0.000 0.429 93 V N -0.700 119.117 119.914 -0.161 0.000 3.124 93 V HA -0.110 4.010 4.120 -0.000 0.000 0.452 93 V C -0.662 175.320 176.094 -0.186 0.000 0.682 93 V CA 0.263 62.452 62.300 -0.185 0.000 1.988 93 V CB -1.222 30.475 31.823 -0.210 0.000 2.464 93 V HN 0.667 nan 8.190 nan 0.000 0.493 94 L N 6.950 128.057 121.223 -0.193 0.000 2.346 94 L HA 0.865 5.205 4.340 -0.000 0.000 0.276 94 L C -0.416 176.341 176.870 -0.189 0.000 1.006 94 L CA -0.112 54.658 54.840 -0.116 0.000 0.817 94 L CB 1.702 43.734 42.059 -0.045 0.000 1.272 94 L HN 0.513 nan 8.230 nan 0.000 0.421 95 Y N 3.067 123.370 120.300 0.004 0.000 2.392 95 Y HA 0.372 4.922 4.550 0.000 0.000 0.323 95 Y C 1.222 177.124 175.900 0.004 0.000 1.291 95 Y CA -0.572 57.532 58.100 0.006 0.000 1.345 95 Y CB 0.625 39.091 38.460 0.009 0.000 1.320 95 Y HN 0.500 nan 8.280 nan 0.000 0.518 96 K N 0.829 121.333 120.400 0.173 0.000 2.097 96 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 96 K C 1.371 178.016 176.600 0.075 0.000 1.049 96 K CA 1.728 58.069 56.287 0.090 0.000 0.933 96 K CB -0.611 31.931 32.500 0.070 0.000 0.717 96 K HN 0.870 nan 8.250 nan 0.000 0.442 97 D N -0.539 119.910 120.400 0.082 0.000 2.178 97 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 97 D C 0.856 177.185 176.300 0.049 0.000 0.980 97 D CA 1.333 55.362 54.000 0.049 0.000 0.842 97 D CB -0.279 40.538 40.800 0.027 0.000 0.948 97 D HN 0.230 nan 8.370 nan 0.000 0.472 98 G N 0.494 109.337 108.800 0.071 0.000 2.798 98 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.167 98 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.167 98 G C -0.663 174.278 174.900 0.068 0.000 1.082 98 G CA -0.060 45.077 45.100 0.060 0.000 0.905 98 G HN 0.620 nan 8.290 nan 0.000 0.514 99 E N 0.229 120.493 120.200 0.107 0.000 2.287 99 E HA 0.567 4.917 4.350 -0.000 0.000 0.274 99 E C -0.111 176.596 176.600 0.178 0.000 0.896 99 E CA -0.982 55.485 56.400 0.112 0.000 0.788 99 E CB 1.435 31.182 29.700 0.078 0.000 1.244 99 E HN 0.323 nan 8.360 nan 0.000 0.408 100 R N 2.543 123.124 120.500 0.134 0.000 2.500 100 R HA 0.562 4.902 4.340 -0.000 0.000 0.277 100 R C 0.181 176.587 176.300 0.177 0.000 1.026 100 R CA -0.239 55.942 56.100 0.136 0.000 1.058 100 R CB 1.227 31.579 30.300 0.087 0.000 1.078 100 R HN 0.508 nan 8.270 nan 0.000 0.509 101 R N 0.268 120.875 120.500 0.178 0.000 2.962 101 R HA 0.257 4.597 4.340 -0.000 0.000 0.256 101 R C -0.274 176.146 176.300 0.199 0.000 1.199 101 R CA -0.737 55.494 56.100 0.218 0.000 1.012 101 R CB 0.520 30.971 30.300 0.252 0.000 1.289 101 R HN 0.501 nan 8.270 nan 0.000 0.462 102 Y N 0.140 120.448 120.300 0.012 0.000 2.609 102 Y HA 0.391 4.941 4.550 -0.000 0.000 0.281 102 Y C 0.945 176.843 175.900 -0.003 0.000 1.132 102 Y CA 0.125 58.219 58.100 -0.010 0.000 1.264 102 Y CB 0.520 38.948 38.460 -0.053 0.000 1.325 102 Y HN 0.468 nan 8.280 nan 0.000 0.514 103 I N -0.080 120.567 120.570 0.128 0.000 9.216 103 I HA -0.296 3.874 4.170 -0.000 0.000 0.126 103 I C -1.086 175.077 176.117 0.077 0.000 1.867 103 I CA -0.308 61.040 61.300 0.081 0.000 2.042 103 I CB 0.077 38.096 38.000 0.031 0.000 3.973 103 I HN -0.146 nan 8.210 nan 0.000 0.171 104 L N 4.501 125.762 121.223 0.064 0.000 2.421 104 L HA 0.531 4.871 4.340 -0.000 0.000 0.263 104 L C 0.593 177.486 176.870 0.038 0.000 1.122 104 L CA 0.055 54.925 54.840 0.050 0.000 0.804 104 L CB 1.335 43.392 42.059 -0.003 0.000 1.150 104 L HN 0.751 nan 8.230 nan 0.000 0.457 105 A N 4.602 127.451 122.820 0.048 0.000 2.910 105 A HA 0.550 4.870 4.320 -0.000 0.000 0.316 105 A C -2.253 175.369 177.584 0.063 0.000 1.493 105 A CA -1.257 50.807 52.037 0.044 0.000 1.150 105 A CB -0.418 18.601 19.000 0.032 0.000 1.159 105 A HN 0.418 nan 8.150 nan 0.000 0.526 106 P HA 0.141 nan 4.420 nan 0.000 0.286 106 P C 1.093 178.443 177.300 0.084 0.000 1.293 106 P CA -0.556 62.644 63.100 0.167 0.000 0.770 106 P CB 0.748 32.584 31.700 0.226 0.000 1.206 107 K N 0.636 121.081 120.400 0.075 0.000 1.998 107 K HA -0.032 4.288 4.320 -0.000 0.000 0.224 107 K C 1.330 177.964 176.600 0.057 0.000 1.006 107 K CA 1.645 57.966 56.287 0.058 0.000 1.051 107 K CB -1.458 31.078 32.500 0.060 0.000 0.803 107 K HN 0.627 nan 8.250 nan 0.000 0.450 108 G N 2.344 111.176 108.800 0.053 0.000 2.909 108 G HA2 0.263 4.223 3.960 -0.000 0.000 0.269 108 G HA3 0.263 4.223 3.960 -0.000 0.000 0.269 108 G C -0.364 174.561 174.900 0.042 0.000 0.726 108 G CA -0.110 45.019 45.100 0.049 0.000 2.082 108 G HN 0.035 nan 8.290 nan 0.000 0.588 109 L N 0.323 121.573 121.223 0.044 0.000 2.313 109 L HA 0.743 5.083 4.340 -0.000 0.000 0.268 109 L C 0.725 177.616 176.870 0.036 0.000 1.010 109 L CA -0.646 54.212 54.840 0.031 0.000 0.814 109 L CB 1.983 44.057 42.059 0.025 0.000 1.304 109 L HN 0.235 nan 8.230 nan 0.000 0.441 110 K N 0.067 120.480 120.400 0.022 0.000 2.901 110 K HA 0.127 4.447 4.320 -0.000 0.000 0.269 110 K C -0.007 176.595 176.600 0.002 0.000 2.867 110 K CA 0.567 56.868 56.287 0.024 0.000 1.551 110 K CB -0.238 32.286 32.500 0.041 0.000 3.095 110 K HN 0.457 nan 8.250 nan 0.000 0.353 111 A N 1.492 124.312 122.820 -0.001 0.000 2.840 111 A HA 0.506 4.826 4.320 -0.000 0.000 0.269 111 A C 1.036 178.607 177.584 -0.022 0.000 1.439 111 A CA 1.560 53.589 52.037 -0.013 0.000 1.083 111 A CB -0.858 18.137 19.000 -0.008 0.000 1.019 111 A HN 0.723 nan 8.150 nan 0.000 0.607 112 G N -0.019 108.763 108.800 -0.031 0.000 3.329 112 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.220 112 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.220 112 G C 0.247 175.124 174.900 -0.038 0.000 1.358 112 G CA 0.426 45.501 45.100 -0.042 0.000 0.856 112 G HN 0.967 nan 8.290 nan 0.000 0.551 113 D N -0.792 119.593 120.400 -0.024 0.000 4.959 113 D HA -0.162 4.478 4.640 -0.000 0.000 0.313 113 D C 1.197 177.484 176.300 -0.021 0.000 2.491 113 D CA 1.499 55.489 54.000 -0.016 0.000 1.123 113 D CB -0.736 40.058 40.800 -0.010 0.000 1.160 113 D HN 0.639 nan 8.370 nan 0.000 1.324 114 Q N -0.626 119.167 119.800 -0.012 0.000 1.822 114 Q HA 0.185 4.525 4.340 -0.000 0.000 0.251 114 Q C 0.331 176.321 176.000 -0.016 0.000 0.969 114 Q CA 1.045 56.843 55.803 -0.009 0.000 0.875 114 Q CB -0.079 28.660 28.738 0.002 0.000 0.917 114 Q HN 0.591 nan 8.270 nan 0.000 0.428 115 I N 1.219 121.786 120.570 -0.006 0.000 8.141 115 I HA -0.291 3.879 4.170 -0.000 0.000 0.126 115 I C -0.709 175.413 176.117 0.009 0.000 1.794 115 I CA 0.699 61.996 61.300 -0.005 0.000 2.140 115 I CB -1.524 36.453 38.000 -0.039 0.000 3.671 115 I HN 0.349 nan 8.210 nan 0.000 0.200 116 Q N 3.857 123.683 119.800 0.043 0.000 2.275 116 Q HA 0.789 5.129 4.340 -0.000 0.000 0.266 116 Q C -0.325 175.729 176.000 0.090 0.000 1.002 116 Q CA -0.756 55.097 55.803 0.084 0.000 0.761 116 Q CB 2.122 30.902 28.738 0.071 0.000 1.255 116 Q HN 0.589 nan 8.270 nan 0.000 0.446 117 S N 1.609 117.387 115.700 0.131 0.000 2.606 117 S HA 0.820 5.290 4.470 -0.000 0.000 0.257 117 S C 0.665 175.306 174.600 0.068 0.000 1.327 117 S CA 0.105 58.365 58.200 0.100 0.000 0.984 117 S CB 0.806 64.078 63.200 0.121 0.000 0.941 117 S HN 1.431 nan 8.310 nan 0.000 0.576 118 G N -1.234 107.596 108.800 0.049 0.000 2.406 118 G HA2 0.146 4.106 3.960 -0.000 0.000 0.680 118 G HA3 0.146 4.106 3.960 -0.000 0.000 0.680 118 G C -0.877 174.039 174.900 0.026 0.000 1.338 118 G CA -0.671 44.449 45.100 0.033 0.000 0.941 118 G HN 1.043 nan 8.290 nan 0.000 0.633 119 V N 1.121 121.047 119.914 0.020 0.000 2.843 119 V HA 0.292 4.412 4.120 -0.000 0.000 0.305 119 V C 0.911 177.014 176.094 0.015 0.000 1.065 119 V CA 0.696 63.006 62.300 0.016 0.000 1.116 119 V CB 1.082 32.914 31.823 0.015 0.000 0.968 119 V HN 0.949 nan 8.190 nan 0.000 0.487 120 D N 1.897 122.304 120.400 0.010 0.000 3.163 120 D HA -0.120 4.520 4.640 -0.000 0.000 0.207 120 D C 0.101 176.409 176.300 0.014 0.000 1.209 120 D CA 1.412 55.417 54.000 0.009 0.000 0.905 120 D CB -0.345 40.460 40.800 0.007 0.000 0.832 120 D HN 1.012 nan 8.370 nan 0.000 0.387 121 A N 0.656 123.485 122.820 0.016 0.000 2.504 121 A HA 0.849 5.169 4.320 -0.000 0.000 0.285 121 A C -0.087 177.508 177.584 0.018 0.000 1.261 121 A CA -0.108 51.942 52.037 0.021 0.000 0.741 121 A CB 0.934 19.952 19.000 0.030 0.000 1.327 121 A HN 0.758 nan 8.150 nan 0.000 0.441 122 A N 0.455 123.288 122.820 0.020 0.000 2.470 122 A HA 0.239 4.559 4.320 -0.000 0.000 0.290 122 A C -0.134 177.459 177.584 0.015 0.000 1.120 122 A CA 0.446 52.493 52.037 0.017 0.000 1.013 122 A CB -1.614 17.397 19.000 0.019 0.000 0.914 122 A HN 0.648 nan 8.150 nan 0.000 0.525 123 I N 3.377 123.952 120.570 0.009 0.000 2.421 123 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 123 I C 0.876 176.995 176.117 0.003 0.000 1.089 123 I CA 0.790 62.093 61.300 0.005 0.000 1.354 123 I CB -0.022 37.977 38.000 -0.003 0.000 1.413 123 I HN 0.874 nan 8.210 nan 0.000 0.513 124 K N 5.936 126.340 120.400 0.006 0.000 1.710 124 K HA 0.565 4.885 4.320 -0.000 0.000 0.264 124 K C -2.468 174.137 176.600 0.008 0.000 0.680 124 K CA -0.637 55.654 56.287 0.006 0.000 0.412 124 K CB -0.032 32.474 32.500 0.010 0.000 2.242 124 K HN 0.001 nan 8.250 nan 0.000 0.759 125 P HA 0.173 nan 4.420 nan 0.000 0.244 125 P C 0.608 177.939 177.300 0.052 0.000 1.191 125 P CA 0.710 63.825 63.100 0.026 0.000 0.829 125 P CB 0.352 32.069 31.700 0.028 0.000 1.008 126 G N 0.192 109.017 108.800 0.042 0.000 2.935 126 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.157 126 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.157 126 G C 0.089 175.022 174.900 0.055 0.000 1.712 126 G CA -0.305 44.822 45.100 0.046 0.000 1.071 126 G HN 0.146 nan 8.290 nan 0.000 0.539 127 N N -0.446 118.280 118.700 0.044 0.000 2.345 127 N HA 0.148 4.888 4.740 -0.000 0.000 0.243 127 N C 0.313 175.859 175.510 0.061 0.000 1.246 127 N CA 0.317 53.401 53.050 0.057 0.000 0.863 127 N CB 0.356 38.881 38.487 0.063 0.000 1.096 127 N HN 0.297 nan 8.380 nan 0.000 0.446 128 T N 2.287 116.882 114.554 0.068 0.000 2.937 128 T HA 0.187 4.537 4.350 -0.000 0.000 0.316 128 T C -0.098 174.630 174.700 0.047 0.000 1.079 128 T CA 0.239 62.375 62.100 0.059 0.000 1.131 128 T CB 0.100 69.004 68.868 0.060 0.000 1.000 128 T HN 0.345 nan 8.240 nan 0.000 0.549 129 L N 4.769 126.012 121.223 0.034 0.000 2.541 129 L HA 0.409 4.748 4.340 -0.000 0.000 0.266 129 L C -2.679 174.198 176.870 0.012 0.000 0.966 129 L CA -2.247 52.607 54.840 0.023 0.000 0.871 129 L CB 2.106 44.176 42.059 0.017 0.000 1.232 129 L HN 0.393 nan 8.230 nan 0.000 0.408 130 P HA -0.045 nan 4.420 nan 0.000 0.261 130 P C 1.008 178.299 177.300 -0.015 0.000 1.158 130 P CA 0.281 63.383 63.100 0.003 0.000 0.758 130 P CB 0.457 32.162 31.700 0.008 0.000 0.763 131 M N 2.514 122.100 119.600 -0.023 0.000 2.113 131 M HA -0.281 4.199 4.480 -0.000 0.000 0.255 131 M C 2.057 178.306 176.300 -0.086 0.000 1.073 131 M CA 2.198 57.468 55.300 -0.050 0.000 1.091 131 M CB -0.938 31.629 32.600 -0.055 0.000 1.309 131 M HN 0.466 nan 8.290 nan 0.000 0.407 132 R N 0.998 121.435 120.500 -0.106 0.000 2.206 132 R HA -0.221 4.118 4.340 -0.000 0.000 0.240 132 R C 1.347 177.578 176.300 -0.116 0.000 1.117 132 R CA 2.351 58.354 56.100 -0.162 0.000 0.915 132 R CB -0.532 29.719 30.300 -0.081 0.000 0.888 132 R HN 0.602 nan 8.270 nan 0.000 0.432 133 N N 0.380 119.044 118.700 -0.061 0.000 2.362 133 N HA -0.033 4.707 4.740 -0.000 0.000 0.211 133 N C -0.022 175.466 175.510 -0.037 0.000 1.170 133 N CA 0.177 53.202 53.050 -0.041 0.000 0.828 133 N CB 0.246 38.722 38.487 -0.019 0.000 1.034 133 N HN 0.178 nan 8.380 nan 0.000 0.475 134 I N 2.282 122.823 120.570 -0.047 0.000 2.325 134 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 134 I C -1.847 174.242 176.117 -0.047 0.000 1.019 134 I CA -1.915 59.362 61.300 -0.039 0.000 1.302 134 I CB 1.549 39.529 38.000 -0.034 0.000 1.401 134 I HN -0.090 nan 8.210 nan 0.000 0.485 135 P HA -0.055 nan 4.420 nan 0.000 0.327 135 P C 1.277 178.550 177.300 -0.044 0.000 1.414 135 P CA 0.167 63.244 63.100 -0.039 0.000 0.823 135 P CB 0.082 31.763 31.700 -0.032 0.000 1.899 136 V N -4.281 115.609 119.914 -0.041 0.000 3.284 136 V HA 0.017 4.137 4.120 -0.000 0.000 0.273 136 V C 1.148 177.212 176.094 -0.050 0.000 1.178 136 V CA 0.608 62.882 62.300 -0.043 0.000 1.177 136 V CB -2.288 29.512 31.823 -0.039 0.000 0.793 136 V HN 0.709 nan 8.190 nan 0.000 0.536 137 G N 1.810 110.578 108.800 -0.052 0.000 2.246 137 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.227 137 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.227 137 G C 0.578 175.434 174.900 -0.073 0.000 0.404 137 G CA 0.789 45.853 45.100 -0.060 0.000 1.034 137 G HN 1.207 nan 8.290 nan 0.000 0.425 138 S N -0.076 115.568 115.700 -0.093 0.000 2.539 138 S HA 0.399 4.869 4.470 -0.000 0.000 0.221 138 S C 0.640 175.125 174.600 -0.192 0.000 0.987 138 S CA 0.601 58.728 58.200 -0.122 0.000 0.929 138 S CB 0.762 63.894 63.200 -0.114 0.000 0.832 138 S HN 1.101 nan 8.310 nan 0.000 0.492 139 T N 1.201 115.650 114.554 -0.176 0.000 3.483 139 T HA 0.551 4.901 4.350 -0.000 0.000 0.329 139 T C 0.175 174.791 174.700 -0.141 0.000 1.014 139 T CA -0.712 61.248 62.100 -0.234 0.000 1.056 139 T CB 1.604 70.300 68.868 -0.286 0.000 1.090 139 T HN 0.046 nan 8.240 nan 0.000 0.460 140 V N -0.133 119.714 119.914 -0.112 0.000 5.707 140 V HA 0.778 4.898 4.120 -0.000 0.000 0.154 140 V C 0.004 176.115 176.094 0.029 0.000 1.079 140 V CA -0.293 61.988 62.300 -0.032 0.000 1.339 140 V CB -0.026 31.793 31.823 -0.006 0.000 2.372 140 V HN 0.973 nan 8.190 nan 0.000 0.319 141 H N 0.439 119.508 119.070 -0.002 0.000 2.891 141 H HA 0.091 4.647 4.556 -0.000 0.000 0.236 141 H C -0.802 174.510 175.328 -0.027 0.000 1.363 141 H CA -0.531 55.520 56.048 0.006 0.000 1.299 141 H CB -0.085 29.686 29.762 0.015 0.000 1.797 141 H HN 0.836 nan 8.280 nan 0.000 0.421 142 N N 1.560 120.348 118.700 0.147 0.000 3.098 142 N HA -0.100 4.640 4.740 -0.000 0.000 0.299 142 N C 0.438 175.879 175.510 -0.115 0.000 1.141 142 N CA 1.252 54.237 53.050 -0.107 0.000 0.882 142 N CB -1.116 37.189 38.487 -0.303 0.000 0.944 142 N HN 0.342 nan 8.380 nan 0.000 0.626 143 V N 0.903 120.781 119.914 -0.060 0.000 4.164 143 V HA 0.160 4.280 4.120 -0.000 0.000 0.262 143 V C 0.826 176.872 176.094 -0.081 0.000 0.858 143 V CA 0.099 62.371 62.300 -0.046 0.000 0.792 143 V CB -0.262 31.550 31.823 -0.020 0.000 1.143 143 V HN 0.570 nan 8.190 nan 0.000 0.368 144 E N -0.648 119.522 120.200 -0.050 0.000 2.313 144 E HA 0.293 4.643 4.350 -0.000 0.000 0.280 144 E C 0.429 177.013 176.600 -0.026 0.000 0.898 144 E CA -0.550 55.822 56.400 -0.047 0.000 0.803 144 E CB 1.647 31.331 29.700 -0.026 0.000 1.286 144 E HN 0.402 nan 8.360 nan 0.000 0.401 145 M N 0.999 120.583 119.600 -0.027 0.000 2.202 145 M HA -0.064 4.416 4.480 -0.000 0.000 0.262 145 M C 0.264 176.563 176.300 -0.001 0.000 1.063 145 M CA 1.747 57.039 55.300 -0.012 0.000 1.097 145 M CB -1.098 31.494 32.600 -0.013 0.000 1.382 145 M HN 0.302 nan 8.290 nan 0.000 0.413 146 K N -0.956 119.444 120.400 -0.000 0.000 2.508 146 K HA 0.295 4.615 4.320 -0.000 0.000 0.260 146 K C -1.921 174.686 176.600 0.011 0.000 0.949 146 K CA -1.769 54.523 56.287 0.008 0.000 0.834 146 K CB 2.281 34.786 32.500 0.009 0.000 1.365 146 K HN -0.322 nan 8.250 nan 0.000 0.437 147 P HA -0.253 nan 4.420 nan 0.000 0.219 147 P C 0.637 177.947 177.300 0.018 0.000 1.151 147 P CA 1.812 64.924 63.100 0.021 0.000 0.850 147 P CB 0.287 32.001 31.700 0.023 0.000 0.784 148 G N -2.623 106.187 108.800 0.016 0.000 3.581 148 G HA2 0.065 4.025 3.960 -0.000 0.000 0.248 148 G HA3 0.065 4.025 3.960 -0.000 0.000 0.248 148 G C 1.134 176.048 174.900 0.023 0.000 1.037 148 G CA -0.206 44.906 45.100 0.019 0.000 0.902 148 G HN 0.092 nan 8.290 nan 0.000 0.512 149 K N 0.433 120.843 120.400 0.018 0.000 1.998 149 K HA 0.194 4.514 4.320 -0.000 0.000 0.224 149 K C 1.559 178.176 176.600 0.028 0.000 1.006 149 K CA 1.783 58.082 56.287 0.020 0.000 1.051 149 K CB -0.358 32.144 32.500 0.003 0.000 0.803 149 K HN 0.451 nan 8.250 nan 0.000 0.450 150 G N -1.687 107.106 108.800 -0.012 0.000 2.200 150 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.145 150 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.145 150 G C 0.498 175.251 174.900 -0.245 0.000 1.021 150 G CA 0.406 45.478 45.100 -0.047 0.000 0.720 150 G HN 0.619 nan 8.290 nan 0.000 0.494 151 G N -1.098 107.570 108.800 -0.220 0.000 2.648 151 G HA2 0.358 4.318 3.960 -0.000 0.000 0.217 151 G HA3 0.358 4.318 3.960 -0.000 0.000 0.217 151 G C 0.913 175.574 174.900 -0.398 0.000 1.386 151 G CA 1.846 46.743 45.100 -0.338 0.000 0.920 151 G HN 0.756 nan 8.290 nan 0.000 0.540 152 Q N -1.018 118.662 119.800 -0.200 0.000 1.802 152 Q HA -0.276 4.064 4.340 -0.000 0.000 0.387 152 Q C 0.863 176.783 176.000 -0.134 0.000 0.822 152 Q CA 1.771 57.489 55.803 -0.142 0.000 0.840 152 Q CB -1.484 27.180 28.738 -0.123 0.000 3.553 152 Q HN 0.822 nan 8.270 nan 0.000 0.735 153 L N -0.160 120.999 121.223 -0.106 0.000 2.589 153 L HA 0.641 4.981 4.340 -0.000 0.000 0.244 153 L C 1.032 177.878 176.870 -0.040 0.000 1.159 153 L CA 0.575 55.387 54.840 -0.045 0.000 1.074 153 L CB 0.218 42.283 42.059 0.009 0.000 1.391 153 L HN 0.579 nan 8.230 nan 0.000 0.423 154 A N 1.655 124.424 122.820 -0.085 0.000 2.234 154 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 154 A C 1.690 179.326 177.584 0.087 0.000 1.167 154 A CA 0.514 52.551 52.037 0.000 0.000 0.698 154 A CB -0.370 18.751 19.000 0.201 0.000 0.779 154 A HN 0.661 nan 8.150 nan 0.000 0.475 155 R N 0.847 121.386 120.500 0.065 0.000 4.860 155 R HA 0.149 4.489 4.340 -0.000 0.000 0.191 155 R C 0.969 177.313 176.300 0.073 0.000 1.936 155 R CA 0.284 56.422 56.100 0.065 0.000 1.609 155 R CB -1.872 28.453 30.300 0.042 0.000 1.392 155 R HN 0.339 nan 8.270 nan 0.000 0.844 156 S N 0.145 115.910 115.700 0.109 0.000 2.571 156 S HA -0.060 4.410 4.470 -0.000 0.000 0.245 156 S C 0.846 175.466 174.600 0.034 0.000 0.976 156 S CA 0.757 59.054 58.200 0.161 0.000 0.954 156 S CB -0.167 63.162 63.200 0.215 0.000 0.756 156 S HN 0.531 nan 8.310 nan 0.000 0.535 157 A N 0.803 123.619 122.820 -0.006 0.000 3.125 157 A HA 0.452 4.772 4.320 -0.000 0.000 0.272 157 A C 1.321 178.864 177.584 -0.068 0.000 1.976 157 A CA 0.359 52.357 52.037 -0.065 0.000 1.502 157 A CB -1.676 17.308 19.000 -0.027 0.000 0.959 157 A HN 1.118 nan 8.150 nan 0.000 0.608 158 G N 0.882 109.624 108.800 -0.096 0.000 2.165 158 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.226 158 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.226 158 G C 0.204 174.973 174.900 -0.219 0.000 1.035 158 G CA 0.309 45.306 45.100 -0.170 0.000 0.744 158 G HN 1.676 nan 8.290 nan 0.000 0.501 159 T N -1.639 112.856 114.554 -0.099 0.000 2.875 159 T HA 0.691 5.040 4.350 -0.000 0.000 0.284 159 T C -0.289 174.466 174.700 0.091 0.000 0.995 159 T CA -0.705 61.375 62.100 -0.033 0.000 1.060 159 T CB 2.217 71.116 68.868 0.051 0.000 0.967 159 T HN 0.328 nan 8.240 nan 0.000 0.476 160 Y N 0.923 121.200 120.300 -0.038 0.000 2.425 160 Y HA 0.483 5.033 4.550 -0.000 0.000 0.344 160 Y C 0.318 176.198 175.900 -0.034 0.000 0.969 160 Y CA -1.287 56.779 58.100 -0.056 0.000 1.052 160 Y CB 2.487 40.923 38.460 -0.041 0.000 1.215 160 Y HN 0.424 nan 8.280 nan 0.000 0.451 161 V N 0.519 120.486 119.914 0.089 0.000 3.137 161 V HA 0.030 4.150 4.120 -0.000 0.000 0.236 161 V C -0.279 175.818 176.094 0.004 0.000 1.260 161 V CA 0.163 62.490 62.300 0.045 0.000 1.244 161 V CB 0.408 32.254 31.823 0.037 0.000 1.016 161 V HN 0.848 nan 8.190 nan 0.000 0.477 162 Q N 0.620 120.392 119.800 -0.047 0.000 2.915 162 Q HA -0.166 4.174 4.340 -0.000 0.000 0.119 162 Q C -0.318 175.661 176.000 -0.035 0.000 1.545 162 Q CA 0.106 55.869 55.803 -0.066 0.000 0.443 162 Q CB -0.258 28.445 28.738 -0.058 0.000 0.637 162 Q HN 0.580 nan 8.270 nan 0.000 0.319 163 I N 1.826 122.370 120.570 -0.043 0.000 4.139 163 I HA 0.110 4.280 4.170 -0.000 0.000 0.146 163 I C 1.209 177.308 176.117 -0.029 0.000 1.406 163 I CA -0.019 61.261 61.300 -0.033 0.000 0.971 163 I CB 0.062 38.037 38.000 -0.041 0.000 1.710 163 I HN 0.530 nan 8.210 nan 0.000 0.898 164 V N -0.020 119.874 119.914 -0.032 0.000 3.342 164 V HA 0.568 4.687 4.120 -0.000 0.000 0.494 164 V C 0.075 176.148 176.094 -0.035 0.000 1.598 164 V CA 0.175 62.456 62.300 -0.031 0.000 1.948 164 V CB -0.468 31.341 31.823 -0.024 0.000 1.274 164 V HN 1.012 nan 8.190 nan 0.000 0.650 165 A N 0.823 123.619 122.820 -0.040 0.000 4.938 165 A HA -0.087 4.233 4.320 -0.000 0.000 0.233 165 A C 0.128 177.685 177.584 -0.044 0.000 2.433 165 A CA 0.331 52.344 52.037 -0.040 0.000 0.711 165 A CB -0.623 18.356 19.000 -0.034 0.000 0.878 165 A HN 0.447 nan 8.150 nan 0.000 0.301 166 R N 0.744 121.218 120.500 -0.042 0.000 2.310 166 R HA 0.552 4.892 4.340 -0.000 0.000 0.324 166 R C -1.433 174.837 176.300 -0.050 0.000 0.955 166 R CA -0.520 55.550 56.100 -0.050 0.000 0.830 166 R CB 1.271 31.545 30.300 -0.044 0.000 1.154 166 R HN 0.701 nan 8.270 nan 0.000 0.458 167 D N 1.202 121.563 120.400 -0.066 0.000 2.419 167 D HA 0.481 5.121 4.640 -0.000 0.000 0.234 167 D C -0.447 175.818 176.300 -0.059 0.000 1.014 167 D CA -0.329 53.640 54.000 -0.052 0.000 0.919 167 D CB 2.367 43.141 40.800 -0.044 0.000 1.366 167 D HN 0.617 nan 8.370 nan 0.000 0.490 168 G N -0.770 108.024 108.800 -0.010 0.000 2.667 168 G HA2 0.565 4.525 3.960 -0.000 0.000 0.310 168 G HA3 0.565 4.525 3.960 -0.000 0.000 0.310 168 G C 0.340 175.303 174.900 0.105 0.000 1.259 168 G CA 0.290 45.417 45.100 0.045 0.000 1.019 168 G HN 0.833 nan 8.290 nan 0.000 0.496 169 A N -1.130 121.813 122.820 0.205 0.000 1.710 169 A HA -0.149 4.171 4.320 -0.000 0.000 0.225 169 A C 0.621 178.463 177.584 0.431 0.000 0.527 169 A CA 1.886 54.051 52.037 0.213 0.000 1.123 169 A CB -1.753 17.312 19.000 0.108 0.000 1.445 169 A HN 2.200 nan 8.150 nan 0.000 0.714 170 Y N -3.480 116.819 120.300 -0.002 0.000 3.012 170 Y HA 0.297 4.847 4.550 -0.000 0.000 0.156 170 Y C -0.107 175.793 175.900 -0.000 0.000 2.488 170 Y CA 0.776 58.876 58.100 -0.001 0.000 1.311 170 Y CB -1.162 37.298 38.460 -0.001 0.000 1.918 170 Y HN 2.210 nan 8.280 nan 0.000 0.303 171 V N -2.826 117.111 119.914 0.038 0.000 3.122 171 V HA 0.850 4.970 4.120 -0.000 0.000 0.269 171 V C -0.270 175.823 176.094 -0.003 0.000 1.924 171 V CA -0.362 61.952 62.300 0.024 0.000 0.951 171 V CB 1.507 33.358 31.823 0.047 0.000 1.337 171 V HN 0.463 nan 8.190 nan 0.000 0.450 172 T N -1.386 113.168 114.554 -0.000 0.000 3.513 172 T HA 0.315 4.665 4.350 -0.000 0.000 0.110 172 T C -0.181 174.521 174.700 0.004 0.000 0.537 172 T CA -0.056 62.040 62.100 -0.006 0.000 0.691 172 T CB -0.593 68.261 68.868 -0.024 0.000 0.718 172 T HN 1.681 nan 8.240 nan 0.000 0.218 173 L N 1.905 123.128 121.223 -0.000 0.000 3.322 173 L HA -0.200 4.140 4.340 -0.000 0.000 0.483 173 L C 0.049 176.935 176.870 0.026 0.000 1.004 173 L CA 0.604 55.450 54.840 0.009 0.000 0.930 173 L CB 0.055 42.119 42.059 0.009 0.000 0.216 173 L HN 0.698 nan 8.230 nan 0.000 0.827 174 R N 4.575 125.092 120.500 0.028 0.000 2.407 174 R HA 0.587 4.927 4.340 -0.000 0.000 0.298 174 R C -0.543 175.783 176.300 0.044 0.000 1.166 174 R CA -0.722 55.409 56.100 0.051 0.000 1.006 174 R CB 0.741 31.074 30.300 0.056 0.000 1.145 174 R HN 0.506 nan 8.270 nan 0.000 0.538 175 L N 2.706 123.952 121.223 0.039 0.000 2.456 175 L HA 0.084 4.424 4.340 -0.000 0.000 0.266 175 L C 1.777 178.669 176.870 0.037 0.000 1.258 175 L CA -0.319 54.538 54.840 0.029 0.000 0.823 175 L CB 0.267 42.335 42.059 0.014 0.000 1.100 175 L HN 0.685 nan 8.230 nan 0.000 0.531 176 R N 0.452 120.974 120.500 0.036 0.000 2.097 176 R HA -0.147 4.193 4.340 -0.000 0.000 0.236 176 R C 1.675 177.991 176.300 0.026 0.000 1.135 176 R CA 2.592 58.717 56.100 0.042 0.000 0.934 176 R CB -0.400 29.919 30.300 0.032 0.000 0.846 176 R HN 0.748 nan 8.270 nan 0.000 0.431 177 S N -2.417 113.287 115.700 0.006 0.000 2.931 177 S HA 0.236 4.706 4.470 -0.000 0.000 0.251 177 S C 1.410 175.991 174.600 -0.033 0.000 1.078 177 S CA 0.091 58.284 58.200 -0.012 0.000 0.835 177 S CB 0.260 63.448 63.200 -0.019 0.000 0.798 177 S HN 0.500 nan 8.310 nan 0.000 0.495 178 G N 3.137 111.918 108.800 -0.032 0.000 3.079 178 G HA2 0.134 4.094 3.960 -0.000 0.000 0.205 178 G HA3 0.134 4.094 3.960 -0.000 0.000 0.205 178 G C 0.192 175.062 174.900 -0.050 0.000 1.203 178 G CA 0.210 45.280 45.100 -0.050 0.000 0.929 178 G HN 0.465 nan 8.290 nan 0.000 0.498 179 E N -1.362 118.817 120.200 -0.034 0.000 5.660 179 E HA -0.307 4.043 4.350 -0.000 0.000 0.182 179 E C 0.051 176.689 176.600 0.063 0.000 1.497 179 E CA 0.674 57.080 56.400 0.010 0.000 2.554 179 E CB -1.051 28.564 29.700 -0.141 0.000 1.999 179 E HN 0.210 nan 8.360 nan 0.000 0.440 180 M N 1.307 121.007 119.600 0.167 0.000 2.292 180 M HA 0.122 4.602 4.480 -0.000 0.000 0.342 180 M C 0.647 177.001 176.300 0.090 0.000 1.538 180 M CA 0.971 56.353 55.300 0.136 0.000 1.163 180 M CB -0.076 32.625 32.600 0.167 0.000 1.823 180 M HN 0.406 nan 8.290 nan 0.000 0.462 181 R N 2.301 122.832 120.500 0.052 0.000 2.686 181 R HA 0.678 5.018 4.340 -0.000 0.000 0.286 181 R C -1.137 175.180 176.300 0.028 0.000 0.969 181 R CA -0.974 55.147 56.100 0.035 0.000 0.898 181 R CB 1.763 32.075 30.300 0.019 0.000 1.183 181 R HN 0.422 nan 8.270 nan 0.000 0.456 182 K N 1.664 122.080 120.400 0.026 0.000 2.118 182 K HA 0.518 4.838 4.320 -0.000 0.000 0.264 182 K C -1.035 175.576 176.600 0.019 0.000 1.000 182 K CA -0.947 55.354 56.287 0.023 0.000 0.929 182 K CB 1.976 34.492 32.500 0.027 0.000 1.021 182 K HN 0.334 nan 8.250 nan 0.000 0.463 183 V N 1.821 121.745 119.914 0.018 0.000 2.924 183 V HA 0.048 4.168 4.120 -0.000 0.000 0.300 183 V C -1.042 175.066 176.094 0.023 0.000 1.227 183 V CA -0.786 61.524 62.300 0.017 0.000 0.954 183 V CB 2.045 33.872 31.823 0.007 0.000 1.055 183 V HN 0.803 nan 8.190 nan 0.000 0.429 184 E N 2.927 123.146 120.200 0.033 0.000 2.760 184 E HA -0.080 4.270 4.350 -0.000 0.000 0.268 184 E C 1.059 177.687 176.600 0.046 0.000 0.935 184 E CA 0.686 57.119 56.400 0.055 0.000 0.960 184 E CB 0.988 30.719 29.700 0.052 0.000 0.931 184 E HN 0.854 nan 8.360 nan 0.000 0.483 185 A N 3.872 126.735 122.820 0.070 0.000 2.016 185 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 185 A C 1.294 178.887 177.584 0.015 0.000 1.162 185 A CA 0.929 52.958 52.037 -0.013 0.000 0.662 185 A CB 0.048 18.937 19.000 -0.185 0.000 0.812 185 A HN 0.562 nan 8.150 nan 0.000 0.450 186 D N -0.262 120.195 120.400 0.095 0.000 2.403 186 D HA 0.002 4.642 4.640 -0.000 0.000 0.227 186 D C 0.832 177.156 176.300 0.040 0.000 0.995 186 D CA 0.254 54.302 54.000 0.080 0.000 0.928 186 D CB -0.551 40.307 40.800 0.098 0.000 0.887 186 D HN 0.472 nan 8.370 nan 0.000 0.529 187 C N 0.009 119.324 119.300 0.024 0.000 2.614 187 C HA 0.566 5.026 4.460 -0.000 0.000 0.288 187 C C 1.287 176.281 174.990 0.006 0.000 2.416 187 C CA -0.605 58.421 59.018 0.012 0.000 1.848 187 C CB 0.122 27.864 27.740 0.005 0.000 1.922 187 C HN 0.262 nan 8.230 nan 0.000 0.512 188 R N -1.002 119.500 120.500 0.003 0.000 3.519 188 R HA 0.737 5.077 4.340 -0.000 0.000 0.258 188 R C -1.502 174.803 176.300 0.008 0.000 1.147 188 R CA -0.318 55.786 56.100 0.007 0.000 0.950 188 R CB 0.848 31.157 30.300 0.016 0.000 1.538 188 R HN 0.915 nan 8.270 nan 0.000 0.427 189 A N -0.555 122.278 122.820 0.021 0.000 2.602 189 A HA 0.273 4.593 4.320 -0.000 0.000 0.301 189 A C -0.126 177.498 177.584 0.067 0.000 0.972 189 A CA -0.568 51.491 52.037 0.037 0.000 0.704 189 A CB 0.495 19.522 19.000 0.045 0.000 1.264 189 A HN 0.537 nan 8.150 nan 0.000 0.410 190 T N 1.330 115.936 114.554 0.087 0.000 2.897 190 T HA -0.005 4.345 4.350 -0.000 0.000 0.271 190 T C 1.739 176.552 174.700 0.188 0.000 1.084 190 T CA 2.443 64.608 62.100 0.108 0.000 1.123 190 T CB -0.703 68.131 68.868 -0.057 0.000 0.865 190 T HN 2.117 nan 8.240 nan 0.000 0.496 191 L N -1.187 120.147 121.223 0.184 0.000 2.560 191 L HA -0.276 4.064 4.340 -0.000 0.000 0.431 191 L C 1.605 178.501 176.870 0.043 0.000 1.606 191 L CA 2.709 57.601 54.840 0.087 0.000 3.191 191 L CB -1.776 40.317 42.059 0.058 0.000 1.253 191 L HN 0.222 nan 8.230 nan 0.000 0.811 192 G N -0.391 108.468 108.800 0.098 0.000 2.513 192 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 192 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 192 G C 0.593 175.400 174.900 -0.154 0.000 1.160 192 G CA 1.320 46.432 45.100 0.021 0.000 0.767 192 G HN 1.156 nan 8.290 nan 0.000 0.571 193 E N -1.167 118.711 120.200 -0.537 0.000 5.041 193 E HA -0.066 4.284 4.350 -0.000 0.000 0.185 193 E C 0.296 176.704 176.600 -0.319 0.000 1.775 193 E CA 0.294 56.167 56.400 -0.878 0.000 1.128 193 E CB -0.894 28.585 29.700 -0.369 0.000 1.025 193 E HN 0.831 nan 8.360 nan 0.000 0.332 194 V N 0.179 119.908 119.914 -0.309 0.000 6.736 194 V HA 0.644 4.764 4.120 -0.000 0.000 0.054 194 V C 1.110 177.240 176.094 0.061 0.000 0.794 194 V CA -0.114 62.196 62.300 0.016 0.000 0.895 194 V CB -0.230 31.628 31.823 0.060 0.000 1.694 194 V HN 1.379 nan 8.190 nan 0.000 0.631 195 G N 1.434 110.283 108.800 0.082 0.000 2.207 195 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.216 195 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.216 195 G C -0.113 174.702 174.900 -0.142 0.000 1.053 195 G CA 0.380 45.502 45.100 0.036 0.000 0.764 195 G HN 1.626 nan 8.290 nan 0.000 0.495 196 N N -1.522 117.093 118.700 -0.141 0.000 2.513 196 N HA -0.021 4.719 4.740 -0.000 0.000 0.300 196 N C 0.727 175.993 175.510 -0.407 0.000 1.359 196 N CA 0.885 53.786 53.050 -0.249 0.000 0.673 196 N CB -0.285 37.980 38.487 -0.370 0.000 0.980 196 N HN 1.567 nan 8.380 nan 0.000 0.515 197 A N 2.074 124.845 122.820 -0.082 0.000 2.631 197 A HA 0.120 4.440 4.320 -0.000 0.000 0.294 197 A C 1.218 178.874 177.584 0.119 0.000 1.156 197 A CA -0.078 51.955 52.037 -0.008 0.000 0.963 197 A CB 0.073 19.034 19.000 -0.065 0.000 1.202 197 A HN 0.768 nan 8.150 nan 0.000 0.523 198 E N -0.298 120.046 120.200 0.241 0.000 2.516 198 E HA -0.152 4.198 4.350 -0.000 0.000 0.199 198 E C 0.851 177.530 176.600 0.132 0.000 1.069 198 E CA 0.828 57.317 56.400 0.149 0.000 0.876 198 E CB -0.442 29.330 29.700 0.120 0.000 0.843 198 E HN 0.811 nan 8.360 nan 0.000 0.530 199 H N 0.003 119.064 119.070 -0.015 0.000 2.403 199 H HA 0.068 4.624 4.556 -0.000 0.000 0.298 199 H C 0.587 175.903 175.328 -0.021 0.000 1.059 199 H CA 0.619 56.650 56.048 -0.029 0.000 1.363 199 H CB 0.294 30.030 29.762 -0.043 0.000 1.410 199 H HN 0.283 nan 8.280 nan 0.000 0.528 200 M N 1.287 120.960 119.600 0.121 0.000 3.234 200 M HA 0.155 4.635 4.480 -0.000 0.000 0.211 200 M C 0.203 176.524 176.300 0.036 0.000 1.149 200 M CA 0.236 55.574 55.300 0.063 0.000 1.050 200 M CB 1.002 33.631 32.600 0.049 0.000 1.281 200 M HN 0.186 nan 8.290 nan 0.000 0.574 201 L N -0.705 120.536 121.223 0.030 0.000 3.386 201 L HA 0.348 4.688 4.340 -0.000 0.000 0.307 201 L C 0.698 177.576 176.870 0.013 0.000 1.235 201 L CA -0.041 54.810 54.840 0.018 0.000 1.056 201 L CB 0.394 42.462 42.059 0.016 0.000 1.453 201 L HN 0.249 nan 8.230 nan 0.000 0.615 202 R N -0.018 120.491 120.500 0.015 0.000 2.527 202 R HA 0.512 4.852 4.340 -0.000 0.000 0.236 202 R C -0.634 175.676 176.300 0.017 0.000 1.257 202 R CA -0.116 55.992 56.100 0.012 0.000 1.088 202 R CB 1.122 31.427 30.300 0.009 0.000 1.396 202 R HN -0.081 nan 8.270 nan 0.000 0.571 203 V N 2.229 122.155 119.914 0.020 0.000 2.722 203 V HA 0.100 4.220 4.120 -0.000 0.000 0.260 203 V C 1.134 177.246 176.094 0.030 0.000 0.941 203 V CA -0.269 62.046 62.300 0.025 0.000 0.888 203 V CB 0.529 32.366 31.823 0.023 0.000 1.059 203 V HN 0.758 nan 8.190 nan 0.000 0.486 204 L N 4.649 125.894 121.223 0.035 0.000 2.169 204 L HA -0.237 4.103 4.340 -0.000 0.000 0.244 204 L C 2.051 178.945 176.870 0.040 0.000 1.122 204 L CA 3.296 58.161 54.840 0.041 0.000 0.848 204 L CB -0.631 41.459 42.059 0.051 0.000 0.953 204 L HN 1.017 nan 8.230 nan 0.000 0.447 205 G N -3.129 105.696 108.800 0.043 0.000 2.650 205 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.193 205 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.193 205 G C -0.561 174.365 174.900 0.042 0.000 2.403 205 G CA -0.110 45.015 45.100 0.041 0.000 1.493 205 G HN 0.087 nan 8.290 nan 0.000 0.459 206 K N 1.756 122.181 120.400 0.043 0.000 2.579 206 K HA 0.745 5.065 4.320 -0.000 0.000 0.225 206 K C 0.817 177.443 176.600 0.043 0.000 0.992 206 K CA 0.310 56.618 56.287 0.035 0.000 1.018 206 K CB 1.052 33.564 32.500 0.021 0.000 1.249 206 K HN 1.670 nan 8.250 nan 0.000 0.489 207 A N 2.182 125.032 122.820 0.051 0.000 5.726 207 A HA -0.335 3.985 4.320 -0.000 0.000 0.383 207 A C 1.708 179.359 177.584 0.112 0.000 1.737 207 A CA 1.802 53.880 52.037 0.068 0.000 1.014 207 A CB -1.668 17.343 19.000 0.019 0.000 1.399 207 A HN 0.782 nan 8.150 nan 0.000 0.471 208 G N -1.643 107.229 108.800 0.120 0.000 2.679 208 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.222 208 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.222 208 G C 1.951 176.973 174.900 0.204 0.000 1.164 208 G CA 3.395 48.639 45.100 0.241 0.000 0.769 208 G HN 2.325 nan 8.290 nan 0.000 0.610 209 A N 0.269 123.147 122.820 0.096 0.000 2.159 209 A HA 0.169 4.489 4.320 -0.000 0.000 0.222 209 A C 2.402 180.042 177.584 0.094 0.000 1.163 209 A CA 2.628 54.712 52.037 0.079 0.000 0.664 209 A CB -0.439 18.585 19.000 0.039 0.000 0.803 209 A HN 1.059 nan 8.150 nan 0.000 0.470 210 A N -1.250 121.636 122.820 0.110 0.000 2.579 210 A HA 0.433 4.753 4.320 -0.000 0.000 0.220 210 A C 1.800 179.458 177.584 0.124 0.000 2.352 210 A CA 0.690 52.787 52.037 0.100 0.000 1.183 210 A CB -0.438 18.613 19.000 0.085 0.000 1.311 210 A HN 0.250 nan 8.150 nan 0.000 0.534 211 R N -0.576 120.005 120.500 0.135 0.000 2.206 211 R HA -0.218 4.122 4.340 -0.000 0.000 0.240 211 R C 1.891 178.275 176.300 0.139 0.000 1.117 211 R CA 2.117 58.293 56.100 0.127 0.000 0.915 211 R CB -1.021 29.381 30.300 0.170 0.000 0.888 211 R HN 0.783 nan 8.270 nan 0.000 0.432 212 W N 1.347 122.662 121.300 0.023 0.000 2.504 212 W HA -0.180 4.480 4.660 -0.000 0.000 0.257 212 W C -0.096 176.440 176.519 0.029 0.000 1.225 212 W CA 0.830 58.189 57.345 0.023 0.000 1.205 212 W CB -0.031 29.437 29.460 0.013 0.000 1.137 212 W HN 0.034 nan 8.180 nan 0.000 0.612 213 R N -0.062 120.533 120.500 0.159 0.000 3.956 213 R HA 0.340 4.680 4.340 -0.000 0.000 0.237 213 R C 0.772 177.089 176.300 0.027 0.000 1.552 213 R CA 0.627 56.779 56.100 0.088 0.000 1.529 213 R CB -0.036 30.320 30.300 0.092 0.000 1.376 213 R HN 0.061 nan 8.270 nan 0.000 0.733 214 G N -1.198 107.578 108.800 -0.040 0.000 2.191 214 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.090 214 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.090 214 G C -1.013 173.790 174.900 -0.161 0.000 1.980 214 G CA -0.502 44.557 45.100 -0.068 0.000 1.116 214 G HN 0.144 nan 8.290 nan 0.000 0.313 215 V N 3.349 123.167 119.914 -0.160 0.000 2.472 215 V HA 0.616 4.736 4.120 -0.000 0.000 0.290 215 V C 0.909 176.737 176.094 -0.445 0.000 1.037 215 V CA -0.699 61.474 62.300 -0.213 0.000 0.908 215 V CB 1.517 33.292 31.823 -0.080 0.000 0.985 215 V HN 0.523 nan 8.190 nan 0.000 0.454 216 R N 4.828 124.993 120.500 -0.558 0.000 2.615 216 R HA 0.352 4.692 4.340 -0.000 0.000 0.178 216 R C -2.166 174.039 176.300 -0.157 0.000 0.958 216 R CA -1.088 54.489 56.100 -0.872 0.000 1.275 216 R CB -0.382 29.583 30.300 -0.558 0.000 1.207 216 R HN 0.426 nan 8.270 nan 0.000 0.535 217 P HA 0.293 nan 4.420 nan 0.000 0.193 217 P C -0.180 177.197 177.300 0.128 0.000 1.874 217 P CA -0.236 62.975 63.100 0.185 0.000 1.140 217 P CB 0.869 32.733 31.700 0.275 0.000 1.784 218 T N -0.034 114.591 114.554 0.119 0.000 2.578 218 T HA -0.189 4.161 4.350 -0.000 0.000 0.252 218 T C 1.020 175.807 174.700 0.144 0.000 1.192 218 T CA 1.523 63.739 62.100 0.194 0.000 1.143 218 T CB -1.036 67.903 68.868 0.117 0.000 0.848 218 T HN 0.090 nan 8.240 nan 0.000 0.450 219 V N 2.853 122.828 119.914 0.102 0.000 2.756 219 V HA -0.095 4.025 4.120 -0.000 0.000 0.274 219 V C 1.208 177.323 176.094 0.036 0.000 0.959 219 V CA 0.925 63.266 62.300 0.070 0.000 1.172 219 V CB -0.456 31.406 31.823 0.064 0.000 0.878 219 V HN 0.330 nan 8.190 nan 0.000 0.459 220 R N 2.658 123.157 120.500 -0.000 0.000 2.517 220 R HA 0.310 4.650 4.340 -0.000 0.000 0.265 220 R C 1.306 177.536 176.300 -0.117 0.000 0.921 220 R CA 0.180 56.238 56.100 -0.070 0.000 1.054 220 R CB -0.041 30.175 30.300 -0.140 0.000 1.340 220 R HN 0.805 nan 8.270 nan 0.000 0.551 221 G N 0.505 109.253 108.800 -0.087 0.000 2.561 221 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.528 221 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.528 221 G C 1.148 175.910 174.900 -0.229 0.000 1.334 221 G CA 1.345 46.383 45.100 -0.104 0.000 0.911 221 G HN 0.336 nan 8.290 nan 0.000 0.538 222 T N -2.082 112.338 114.554 -0.225 0.000 2.595 222 T HA 0.136 4.486 4.350 -0.000 0.000 0.264 222 T C 2.316 176.926 174.700 -0.150 0.000 1.058 222 T CA 3.386 65.329 62.100 -0.261 0.000 1.166 222 T CB -0.852 67.895 68.868 -0.202 0.000 0.863 222 T HN 2.682 nan 8.240 nan 0.000 0.415 223 A N 1.482 124.247 122.820 -0.091 0.000 2.798 223 A HA -0.178 4.142 4.320 -0.000 0.000 0.282 223 A C 1.054 178.613 177.584 -0.042 0.000 1.464 223 A CA 1.349 53.350 52.037 -0.060 0.000 0.844 223 A CB -2.664 16.294 19.000 -0.071 0.000 1.006 223 A HN 0.937 nan 8.150 nan 0.000 0.577 224 M N -3.083 116.498 119.600 -0.031 0.000 7.319 224 M HA -0.295 4.185 4.480 -0.000 0.000 0.123 224 M C 0.507 176.804 176.300 -0.004 0.000 0.480 224 M CA 1.715 57.010 55.300 -0.008 0.000 1.311 224 M CB -1.166 31.434 32.600 -0.001 0.000 0.421 224 M HN 0.992 nan 8.290 nan 0.000 0.166 225 N N 1.825 120.527 118.700 0.003 0.000 2.631 225 N HA -0.147 4.593 4.740 -0.000 0.000 0.303 225 N C -2.483 173.044 175.510 0.027 0.000 1.241 225 N CA 0.023 53.079 53.050 0.010 0.000 0.725 225 N CB -0.428 38.061 38.487 0.003 0.000 0.989 225 N HN 0.214 nan 8.380 nan 0.000 0.548 226 P HA 0.091 nan 4.420 nan 0.000 0.218 226 P C 0.125 177.445 177.300 0.034 0.000 1.793 226 P CA 0.290 63.418 63.100 0.047 0.000 0.941 226 P CB 0.821 32.543 31.700 0.036 0.000 1.919 227 V N -0.283 119.654 119.914 0.037 0.000 3.113 227 V HA 0.073 4.193 4.120 -0.000 0.000 0.252 227 V C 0.707 176.820 176.094 0.031 0.000 1.681 227 V CA 0.534 62.848 62.300 0.023 0.000 1.042 227 V CB 0.324 32.155 31.823 0.013 0.000 0.922 227 V HN -0.013 nan 8.190 nan 0.000 0.407 228 D N 0.279 120.707 120.400 0.047 0.000 2.349 228 D HA 0.190 4.830 4.640 -0.000 0.000 0.224 228 D C 0.516 176.895 176.300 0.132 0.000 1.029 228 D CA 0.687 54.718 54.000 0.052 0.000 0.879 228 D CB 0.199 41.011 40.800 0.021 0.000 0.906 228 D HN 0.665 nan 8.370 nan 0.000 0.528 229 H N -1.611 117.456 119.070 -0.004 0.000 2.902 229 H HA 0.135 4.691 4.556 -0.000 0.000 0.297 229 H C -2.180 173.177 175.328 0.049 0.000 1.406 229 H CA -0.891 55.172 56.048 0.023 0.000 1.134 229 H CB 1.867 31.653 29.762 0.040 0.000 1.833 229 H HN -0.330 nan 8.280 nan 0.000 0.527 230 P HA 0.091 nan 4.420 nan 0.000 0.239 230 P C -0.910 176.412 177.300 0.035 0.000 1.188 230 P CA 0.644 63.641 63.100 -0.172 0.000 0.794 230 P CB 0.321 31.816 31.700 -0.341 0.000 0.937 231 H N -2.345 116.693 119.070 -0.054 0.000 2.667 231 H HA 0.770 5.326 4.556 -0.000 0.000 0.353 231 H C -0.250 175.131 175.328 0.088 0.000 1.072 231 H CA -1.363 54.678 56.048 -0.011 0.000 1.214 231 H CB 1.862 31.524 29.762 -0.167 0.000 1.600 231 H HN 0.051 nan 8.280 nan 0.000 0.527 232 G N 0.452 109.299 108.800 0.079 0.000 2.336 232 G HA2 0.492 4.452 3.960 -0.000 0.000 0.300 232 G HA3 0.492 4.452 3.960 -0.000 0.000 0.300 232 G C -0.390 174.536 174.900 0.044 0.000 1.375 232 G CA -0.163 44.957 45.100 0.034 0.000 0.885 232 G HN 1.575 nan 8.290 nan 0.000 0.599 233 G N -1.556 107.265 108.800 0.035 0.000 2.265 233 G HA2 0.595 4.555 3.960 -0.000 0.000 0.246 233 G HA3 0.595 4.555 3.960 -0.000 0.000 0.246 233 G C 1.390 176.309 174.900 0.032 0.000 1.299 233 G CA 1.338 46.455 45.100 0.029 0.000 1.117 233 G HN 3.019 nan 8.290 nan 0.000 0.485 234 G N -0.245 108.568 108.800 0.021 0.000 2.598 234 G HA2 0.041 4.001 3.960 -0.000 0.000 0.269 234 G HA3 0.041 4.001 3.960 -0.000 0.000 0.269 234 G C 1.192 176.104 174.900 0.020 0.000 1.289 234 G CA 1.809 46.919 45.100 0.017 0.000 0.926 234 G HN 2.220 nan 8.290 nan 0.000 0.567 235 E N -0.291 119.922 120.200 0.022 0.000 2.000 235 E HA 0.151 4.501 4.350 -0.000 0.000 0.199 235 E C 1.774 178.394 176.600 0.033 0.000 1.011 235 E CA 1.899 58.315 56.400 0.026 0.000 0.836 235 E CB -0.454 29.264 29.700 0.030 0.000 0.778 235 E HN 1.882 nan 8.360 nan 0.000 0.462 236 G N 0.242 109.073 108.800 0.051 0.000 5.068 236 G HA2 0.208 4.168 3.960 -0.000 0.000 0.218 236 G HA3 0.208 4.168 3.960 -0.000 0.000 0.218 236 G C -0.478 174.465 174.900 0.071 0.000 0.891 236 G CA -0.255 44.874 45.100 0.049 0.000 0.776 236 G HN 0.268 nan 8.290 nan 0.000 0.284 237 R N -0.709 119.856 120.500 0.108 0.000 2.922 237 R HA 0.790 5.130 4.340 -0.000 0.000 0.256 237 R C -0.599 175.829 176.300 0.214 0.000 1.138 237 R CA -1.182 55.013 56.100 0.159 0.000 0.995 237 R CB 0.445 30.875 30.300 0.216 0.000 1.226 237 R HN -0.137 nan 8.270 nan 0.000 0.481 238 N N -0.199 118.674 118.700 0.288 0.000 2.595 238 N HA 0.222 4.962 4.740 -0.000 0.000 0.291 238 N C -1.270 174.499 175.510 0.431 0.000 1.706 238 N CA -0.329 52.919 53.050 0.331 0.000 0.867 238 N CB 0.203 38.898 38.487 0.347 0.000 1.414 238 N HN 0.315 nan 8.380 nan 0.000 0.492 239 F N 1.245 121.280 119.950 0.143 0.000 2.613 239 F HA 0.209 4.736 4.527 -0.000 0.000 0.373 239 F C 1.783 177.650 175.800 0.112 0.000 1.085 239 F CA 1.067 59.142 58.000 0.124 0.000 1.309 239 F CB 0.263 39.306 39.000 0.071 0.000 0.986 239 F HN 0.373 nan 8.300 nan 0.000 0.592 240 G N 1.922 110.879 108.800 0.262 0.000 2.334 240 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.222 240 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.222 240 G C -0.180 174.742 174.900 0.036 0.000 1.077 240 G CA -0.494 44.680 45.100 0.124 0.000 0.861 240 G HN 0.635 nan 8.290 nan 0.000 0.508 241 K N 0.640 121.106 120.400 0.110 0.000 3.549 241 K HA -0.154 4.166 4.320 -0.000 0.000 0.275 241 K C -0.125 176.502 176.600 0.045 0.000 1.060 241 K CA 0.444 56.776 56.287 0.075 0.000 0.812 241 K CB -1.466 31.051 32.500 0.029 0.000 1.374 241 K HN 0.779 nan 8.250 nan 0.000 0.455 242 H N 1.564 120.651 119.070 0.029 0.000 3.091 242 H HA 0.105 4.661 4.556 -0.000 0.000 0.289 242 H C -2.071 173.241 175.328 -0.027 0.000 0.995 242 H CA -0.495 55.562 56.048 0.015 0.000 1.461 242 H CB 0.600 30.463 29.762 0.169 0.000 1.510 242 H HN 0.213 nan 8.280 nan 0.000 0.546 243 P HA 0.049 nan 4.420 nan 0.000 0.360 243 P C -0.431 176.790 177.300 -0.131 0.000 1.678 243 P CA -0.607 62.480 63.100 -0.022 0.000 1.453 243 P CB 2.311 34.008 31.700 -0.004 0.000 2.241 244 V N 2.820 122.776 119.914 0.069 0.000 3.923 244 V HA 0.072 4.192 4.120 -0.000 0.000 0.292 244 V C 0.380 176.333 176.094 -0.236 0.000 1.070 244 V CA 0.703 63.011 62.300 0.014 0.000 1.103 244 V CB -0.265 31.605 31.823 0.078 0.000 1.175 244 V HN 0.811 nan 8.190 nan 0.000 0.471 245 T N 4.741 119.114 114.554 -0.303 0.000 2.240 245 T HA -0.080 4.270 4.350 -0.000 0.000 0.188 245 T C -2.036 172.481 174.700 -0.306 0.000 1.092 245 T CA 0.275 62.183 62.100 -0.320 0.000 1.595 245 T CB -0.857 67.822 68.868 -0.316 0.000 1.014 245 T HN 0.765 nan 8.240 nan 0.000 0.439 246 P HA -0.178 nan 4.420 nan 0.000 0.065 246 P C 0.697 178.046 177.300 0.082 0.000 0.971 246 P CA 0.461 63.517 63.100 -0.073 0.000 0.997 246 P CB -0.259 31.408 31.700 -0.055 0.000 1.829 247 W N 0.385 121.661 121.300 -0.041 0.000 2.304 247 W HA 0.005 4.665 4.660 -0.000 0.000 0.328 247 W C 1.598 178.102 176.519 -0.026 0.000 1.242 247 W CA 2.442 59.775 57.345 -0.021 0.000 1.243 247 W CB -1.424 28.035 29.460 -0.001 0.000 1.170 247 W HN 0.271 nan 8.180 nan 0.000 0.460 248 G N -1.061 107.877 108.800 0.231 0.000 3.030 248 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.233 248 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.233 248 G C -0.482 174.493 174.900 0.124 0.000 1.091 248 G CA -0.272 44.898 45.100 0.116 0.000 1.113 248 G HN 0.174 nan 8.290 nan 0.000 0.556 249 V N 1.516 121.535 119.914 0.175 0.000 2.670 249 V HA 0.379 4.499 4.120 -0.000 0.000 0.344 249 V C 0.625 176.774 176.094 0.092 0.000 1.648 249 V CA 1.016 63.424 62.300 0.180 0.000 1.673 249 V CB -0.197 31.810 31.823 0.307 0.000 1.382 249 V HN 0.964 nan 8.190 nan 0.000 0.503 250 Q N -0.057 119.768 119.800 0.042 0.000 2.295 250 Q HA 0.371 4.711 4.340 -0.000 0.000 0.268 250 Q C 0.164 176.156 176.000 -0.014 0.000 1.010 250 Q CA 0.243 56.056 55.803 0.016 0.000 0.856 250 Q CB 1.683 30.440 28.738 0.031 0.000 1.349 250 Q HN 0.476 nan 8.270 nan 0.000 0.412 251 T N 1.490 116.025 114.554 -0.032 0.000 11.819 251 T HA -0.448 3.902 4.350 -0.000 0.000 0.359 251 T C 1.055 175.713 174.700 -0.071 0.000 1.503 251 T CA 2.580 64.650 62.100 -0.050 0.000 2.035 251 T CB -1.691 67.156 68.868 -0.035 0.000 2.410 251 T HN 1.268 nan 8.240 nan 0.000 0.441 252 K N 1.198 121.565 120.400 -0.056 0.000 10.859 252 K HA -0.218 4.102 4.320 -0.000 0.000 0.526 252 K C 1.155 177.698 176.600 -0.095 0.000 0.383 252 K CA 3.655 59.904 56.287 -0.064 0.000 1.942 252 K CB -1.778 30.688 32.500 -0.057 0.000 0.770 252 K HN 2.729 nan 8.250 nan 0.000 1.211 253 G N -0.229 108.481 108.800 -0.150 0.000 2.954 253 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.672 253 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.672 253 G C 0.102 174.912 174.900 -0.151 0.000 1.598 253 G CA 0.677 45.675 45.100 -0.171 0.000 1.063 253 G HN 0.637 nan 8.290 nan 0.000 0.584 254 K N 0.345 120.653 120.400 -0.153 0.000 2.847 254 K HA 0.485 4.805 4.320 -0.000 0.000 0.251 254 K C 0.887 177.443 176.600 -0.074 0.000 1.299 254 K CA 0.023 56.245 56.287 -0.109 0.000 0.926 254 K CB -0.138 32.290 32.500 -0.119 0.000 1.824 254 K HN 0.564 nan 8.250 nan 0.000 0.388 255 K N 2.574 122.932 120.400 -0.071 0.000 4.226 255 K HA -0.149 4.171 4.320 -0.000 0.000 0.274 255 K C -1.211 175.368 176.600 -0.034 0.000 0.782 255 K CA 0.643 56.901 56.287 -0.047 0.000 0.692 255 K CB -1.985 30.485 32.500 -0.050 0.000 1.843 255 K HN 0.346 nan 8.250 nan 0.000 0.420 256 T N 4.729 119.268 114.554 -0.025 0.000 3.364 256 T HA 0.277 4.627 4.350 -0.000 0.000 0.323 256 T C 0.363 175.057 174.700 -0.009 0.000 1.323 256 T CA -0.544 61.546 62.100 -0.016 0.000 1.073 256 T CB 0.164 69.026 68.868 -0.010 0.000 1.150 256 T HN 0.516 nan 8.240 nan 0.000 0.727 257 R N 1.063 121.557 120.500 -0.010 0.000 4.065 257 R HA -0.180 4.160 4.340 -0.000 0.000 0.330 257 R C 0.054 176.351 176.300 -0.004 0.000 0.241 257 R CA 0.633 56.729 56.100 -0.006 0.000 1.092 257 R CB -1.679 28.619 30.300 -0.003 0.000 1.080 257 R HN 0.675 nan 8.270 nan 0.000 0.522 258 S N -0.009 115.690 115.700 -0.001 0.000 3.175 258 S HA -0.157 4.313 4.470 -0.000 0.000 0.852 258 S C 1.044 175.644 174.600 0.000 0.000 1.047 258 S CA 0.607 58.807 58.200 0.000 0.000 1.220 258 S CB -0.220 62.980 63.200 -0.000 0.000 0.858 258 S HN 0.744 nan 8.310 nan 0.000 0.254 259 N N 3.357 122.058 118.700 0.001 0.000 2.116 259 N HA -0.279 4.461 4.740 -0.000 0.000 0.178 259 N C 1.173 176.684 175.510 0.001 0.000 0.884 259 N CA 2.419 55.471 53.050 0.002 0.000 0.882 259 N CB -0.931 37.557 38.487 0.003 0.000 1.026 259 N HN 0.787 nan 8.380 nan 0.000 0.875 260 K N 0.623 121.024 120.400 0.001 0.000 2.550 260 K HA -0.096 4.224 4.320 -0.000 0.000 0.218 260 K C 0.253 176.854 176.600 0.002 0.000 0.689 260 K CA 1.214 57.503 56.287 0.002 0.000 0.870 260 K CB -0.139 32.361 32.500 0.001 0.000 0.367 260 K HN 0.175 nan 8.250 nan 0.000 1.022 261 R N -0.644 119.856 120.500 0.001 0.000 3.531 261 R HA -0.129 4.211 4.340 -0.000 0.000 0.280 261 R C -0.201 176.104 176.300 0.008 0.000 1.130 261 R CA 0.937 57.038 56.100 0.002 0.000 0.757 261 R CB -3.133 27.168 30.300 0.000 0.000 1.218 261 R HN 0.554 nan 8.270 nan 0.000 0.454 262 T N 1.298 115.857 114.554 0.009 0.000 3.471 262 T HA 0.382 4.732 4.350 -0.000 0.000 0.355 262 T C -0.672 174.039 174.700 0.018 0.000 1.775 262 T CA 0.066 62.174 62.100 0.014 0.000 1.305 262 T CB -0.107 68.769 68.868 0.013 0.000 1.171 262 T HN 0.433 nan 8.240 nan 0.000 0.776 263 D N 0.938 121.351 120.400 0.022 0.000 2.755 263 D HA 0.365 5.005 4.640 -0.000 0.000 0.277 263 D C -1.428 174.898 176.300 0.044 0.000 1.261 263 D CA -0.772 53.247 54.000 0.031 0.000 0.759 263 D CB 1.027 41.842 40.800 0.026 0.000 1.279 263 D HN 0.271 nan 8.370 nan 0.000 0.420 264 K N 0.346 120.787 120.400 0.068 0.000 2.477 264 K HA 0.684 5.004 4.320 -0.000 0.000 0.255 264 K C -0.579 176.147 176.600 0.209 0.000 0.952 264 K CA -0.826 55.522 56.287 0.102 0.000 0.826 264 K CB 2.546 35.092 32.500 0.078 0.000 1.331 264 K HN 0.550 nan 8.250 nan 0.000 0.437 265 F N 1.322 121.270 119.950 -0.004 0.000 2.511 265 F HA -0.333 4.194 4.527 -0.000 0.000 0.767 265 F C -0.385 175.411 175.800 -0.006 0.000 0.485 265 F CA 0.691 58.688 58.000 -0.005 0.000 0.794 265 F CB -0.788 38.210 39.000 -0.004 0.000 1.626 265 F HN 0.662 nan 8.300 nan 0.000 0.282 266 I N 2.928 123.355 120.570 -0.237 0.000 2.738 266 I HA -0.132 4.038 4.170 -0.000 0.000 0.131 266 I C 0.880 176.675 176.117 -0.537 0.000 0.883 266 I CA 0.456 61.495 61.300 -0.435 0.000 2.779 266 I CB -0.021 37.869 38.000 -0.182 0.000 0.558 266 I HN 0.843 nan 8.210 nan 0.000 0.352 267 V N 3.957 123.468 119.914 -0.671 0.000 2.175 267 V HA 0.238 4.358 4.120 -0.000 0.000 0.125 267 V C 1.508 177.452 176.094 -0.250 0.000 0.740 267 V CA 1.336 63.307 62.300 -0.548 0.000 1.325 267 V CB -0.485 31.101 31.823 -0.396 0.000 0.794 267 V HN 1.260 nan 8.190 nan 0.000 0.417 268 R N -2.483 117.921 120.500 -0.160 0.000 5.029 268 R HA 0.282 4.622 4.340 -0.000 0.000 0.088 268 R C 1.399 177.659 176.300 -0.065 0.000 0.528 268 R CA 0.757 56.802 56.100 -0.093 0.000 0.744 268 R CB -0.957 29.306 30.300 -0.061 0.000 0.815 268 R HN 0.777 nan 8.270 nan 0.000 0.366 269 R N -1.756 118.718 120.500 -0.042 0.000 1.804 269 R HA -0.289 4.051 4.340 -0.000 0.000 0.082 269 R C 0.368 176.653 176.300 -0.025 0.000 0.945 269 R CA 3.002 59.086 56.100 -0.028 0.000 1.841 269 R CB -1.493 28.790 30.300 -0.029 0.000 0.352 269 R HN 0.814 nan 8.270 nan 0.000 0.703 270 R N 0.000 120.482 120.500 -0.030 0.000 2.786 270 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 270 R CA 0.000 nan 56.100 nan 0.000 0.921 270 R CB 0.000 nan 30.300 nan 0.000 0.687 270 R HN 0.000 nan 8.270 nan 0.000 0.535