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 2pnk_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXSINSREVL AEKVKNAVNN QPVTDXHTHL FSPNFGEILL WDIDELLTYH DATA SEQUENCE YLVAEVXRWT DVSIEAFWAX SKREQADLIW EELFIKRSPV SEACRGVLTC DATA SEQUENCE LQGLGLDPAT RDLQVYREYF AKKTSEEQVD TVLQLANVSD VVXTNDPFDD DATA SEQUENCE NERISWLEGK QPDSRFHAAL RLDPLLNEYE QTKHRLRDWG YKVNDEWNEG DATA SEQUENCE SIQEVKRFLT DWIERXDPVY XAVSLPPTFS FPEESNRGRI IRDCLLPVAE DATA SEQUENCE KHNIPFAXXI GVKKRVHPAL GDAGDFVGKA SXDGVEHLLR EYPNNKFLVT DATA SEQUENCE XLSRENQHEL VVLARKFSNL XIFGCWWFXN NPEIINEXTR XRXEXLGTSF DATA SEQUENCE IPQHSDARVL EQLIYKWHHS KSIIAEVLID KYDDILQAGW EVTEEEIKRD DATA SEQUENCE VADLFSRNFW RFVG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.880 174.900 -0.033 0.000 0.946 0 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 3 I N 3.800 124.355 120.570 -0.026 0.000 2.322 3 I HA 0.215 4.386 4.170 0.002 0.000 0.292 3 I C 1.529 177.647 176.117 0.001 0.000 1.060 3 I CA -0.702 60.590 61.300 -0.015 0.000 1.309 3 I CB 0.485 38.473 38.000 -0.020 0.000 1.415 3 I HN 0.809 nan 8.210 nan 0.000 0.492 4 N N 4.385 123.086 118.700 0.002 0.000 2.376 4 N HA -0.048 4.693 4.740 0.002 0.000 0.177 4 N C 0.344 175.864 175.510 0.016 0.000 1.024 4 N CA 0.215 53.270 53.050 0.007 0.000 0.893 4 N CB 0.315 38.804 38.487 0.003 0.000 0.980 4 N HN 0.595 nan 8.380 nan 0.000 0.439 5 S N -1.286 114.425 115.700 0.018 0.000 2.607 5 S HA 0.406 4.877 4.470 0.002 0.000 0.273 5 S C 0.418 175.037 174.600 0.032 0.000 1.148 5 S CA -0.976 57.238 58.200 0.025 0.000 0.833 5 S CB 2.822 66.034 63.200 0.020 0.000 1.130 5 S HN 0.063 nan 8.310 nan 0.000 0.470 6 R N 0.278 120.801 120.500 0.039 0.000 2.115 6 R HA -0.061 4.280 4.340 0.002 0.000 0.230 6 R C 1.324 177.650 176.300 0.043 0.000 1.111 6 R CA 1.835 57.965 56.100 0.049 0.000 0.976 6 R CB -0.356 29.975 30.300 0.051 0.000 0.870 6 R HN 0.807 nan 8.270 nan 0.000 0.445 7 E N -0.422 119.797 120.200 0.033 0.000 2.077 7 E HA -0.146 4.205 4.350 0.002 0.000 0.193 7 E C 1.899 178.513 176.600 0.024 0.000 0.989 7 E CA 1.375 57.791 56.400 0.028 0.000 0.800 7 E CB -0.061 29.652 29.700 0.022 0.000 0.746 7 E HN 0.082 nan 8.360 nan 0.000 0.452 8 V N 0.794 120.719 119.914 0.019 0.000 2.307 8 V HA -0.203 3.918 4.120 0.002 0.000 0.245 8 V C 2.196 178.297 176.094 0.011 0.000 1.045 8 V CA 1.336 63.642 62.300 0.011 0.000 1.024 8 V CB -0.479 31.347 31.823 0.005 0.000 0.651 8 V HN 0.226 nan 8.190 nan 0.000 0.449 9 L N 1.303 122.536 121.223 0.017 0.000 2.010 9 L HA -0.251 4.090 4.340 0.002 0.000 0.219 9 L C 2.475 179.369 176.870 0.039 0.000 1.077 9 L CA 2.737 57.589 54.840 0.021 0.000 0.773 9 L CB -1.077 41.014 42.059 0.053 0.000 0.892 9 L HN 0.251 nan 8.230 nan 0.000 0.436 10 A N -1.119 121.733 122.820 0.053 0.000 1.908 10 A HA -0.206 4.115 4.320 0.002 0.000 0.218 10 A C 2.121 179.732 177.584 0.046 0.000 1.181 10 A CA 1.892 53.965 52.037 0.061 0.000 0.627 10 A CB -0.600 18.433 19.000 0.055 0.000 0.818 10 A HN 0.613 nan 8.150 nan 0.000 0.445 11 E N 0.087 120.304 120.200 0.029 0.000 2.112 11 E HA -0.095 4.256 4.350 0.002 0.000 0.190 11 E C 1.944 178.551 176.600 0.012 0.000 0.979 11 E CA 1.050 57.461 56.400 0.018 0.000 0.814 11 E CB -0.310 29.396 29.700 0.011 0.000 0.762 11 E HN 0.677 nan 8.360 nan 0.000 0.460 12 K N 0.535 120.938 120.400 0.004 0.000 2.025 12 K HA -0.059 4.262 4.320 0.002 0.000 0.207 12 K C 2.248 178.849 176.600 0.002 0.000 1.049 12 K CA 1.097 57.378 56.287 -0.009 0.000 0.933 12 K CB -0.119 32.361 32.500 -0.032 0.000 0.714 12 K HN -0.063 nan 8.250 nan 0.000 0.438 13 V N 1.907 121.837 119.914 0.027 0.000 2.295 13 V HA -0.255 3.865 4.120 0.002 0.000 0.246 13 V C 2.055 178.193 176.094 0.075 0.000 1.049 13 V CA 1.739 64.086 62.300 0.080 0.000 1.024 13 V CB -0.383 31.540 31.823 0.166 0.000 0.648 13 V HN 0.285 nan 8.190 nan 0.000 0.447 14 K N 0.123 120.558 120.400 0.058 0.000 2.097 14 K HA -0.153 4.168 4.320 0.002 0.000 0.206 14 K C 2.077 178.683 176.600 0.009 0.000 1.049 14 K CA 1.546 57.857 56.287 0.040 0.000 0.933 14 K CB -0.274 32.247 32.500 0.034 0.000 0.717 14 K HN 0.418 nan 8.250 nan 0.000 0.442 15 N N 0.903 119.605 118.700 0.004 0.000 2.142 15 N HA -0.131 4.610 4.740 0.002 0.000 0.186 15 N C 1.730 177.228 175.510 -0.020 0.000 1.023 15 N CA 1.400 54.443 53.050 -0.012 0.000 0.852 15 N CB -0.373 38.108 38.487 -0.010 0.000 0.998 15 N HN 0.176 nan 8.380 nan 0.000 0.424 16 A N 0.815 123.631 122.820 -0.007 0.000 1.877 16 A HA -0.088 4.233 4.320 0.002 0.000 0.216 16 A C 2.535 180.095 177.584 -0.040 0.000 1.186 16 A CA 1.456 53.488 52.037 -0.007 0.000 0.620 16 A CB -0.856 18.157 19.000 0.022 0.000 0.822 16 A HN 0.105 nan 8.150 nan 0.000 0.443 17 V N 1.073 120.963 119.914 -0.039 0.000 2.343 17 V HA -0.272 3.849 4.120 0.002 0.000 0.247 17 V C 2.469 178.430 176.094 -0.221 0.000 1.051 17 V CA 2.121 64.326 62.300 -0.160 0.000 1.036 17 V CB -1.006 30.786 31.823 -0.052 0.000 0.654 17 V HN 0.759 nan 8.190 nan 0.000 0.451 18 N N 0.566 119.200 118.700 -0.111 0.000 2.104 18 N HA -0.212 4.529 4.740 0.002 0.000 0.190 18 N C 1.564 177.012 175.510 -0.103 0.000 1.024 18 N CA 1.684 54.678 53.050 -0.094 0.000 0.853 18 N CB -0.066 38.385 38.487 -0.060 0.000 1.008 18 N HN 0.462 nan 8.380 nan 0.000 0.424 19 N N 0.817 119.463 118.700 -0.090 0.000 2.409 19 N HA -0.106 4.635 4.740 0.002 0.000 0.179 19 N C 0.243 175.694 175.510 -0.098 0.000 1.032 19 N CA 0.375 53.380 53.050 -0.075 0.000 0.898 19 N CB -0.337 38.120 38.487 -0.050 0.000 0.971 19 N HN 0.375 nan 8.380 nan 0.000 0.441 20 Q N 2.424 122.139 119.800 -0.143 0.000 2.262 20 Q HA 0.159 4.500 4.340 0.002 0.000 0.272 20 Q C -2.572 173.316 176.000 -0.186 0.000 1.076 20 Q CA -1.566 54.148 55.803 -0.149 0.000 0.905 20 Q CB 0.711 29.341 28.738 -0.180 0.000 1.182 20 Q HN 0.048 nan 8.270 nan 0.000 0.390 21 P HA 0.018 nan 4.420 nan 0.000 0.271 21 P C -1.050 176.158 177.300 -0.155 0.000 1.220 21 P CA -0.146 62.872 63.100 -0.138 0.000 0.768 21 P CB 0.794 32.444 31.700 -0.084 0.000 0.848 22 V N 4.125 123.871 119.914 -0.280 0.000 2.509 22 V HA 0.212 4.332 4.120 0.002 0.000 0.284 22 V C 0.655 176.594 176.094 -0.259 0.000 1.047 22 V CA 0.021 62.092 62.300 -0.382 0.000 0.952 22 V CB 1.136 32.383 31.823 -0.961 0.000 0.988 22 V HN 0.481 nan 8.190 nan 0.000 0.469 23 T N 4.195 118.672 114.554 -0.129 0.000 2.743 23 T HA 0.266 4.617 4.350 0.002 0.000 0.293 23 T C -0.186 174.387 174.700 -0.211 0.000 0.945 23 T CA -0.134 61.917 62.100 -0.080 0.000 1.030 23 T CB 0.891 69.813 68.868 0.090 0.000 0.912 23 T HN 0.809 nan 8.240 nan 0.000 0.483 27 T N 1.063 115.244 114.554 -0.621 0.000 2.838 27 T HA 0.349 4.700 4.350 0.002 0.000 0.292 27 T C -0.386 173.842 174.700 -0.787 0.000 1.113 27 T CA -0.822 60.979 62.100 -0.498 0.000 1.008 27 T CB 1.647 70.392 68.868 -0.206 0.000 1.259 27 T HN 0.683 nan 8.240 nan 0.000 0.520 28 H N -0.123 118.774 119.070 -0.288 0.000 2.472 28 H HA 0.535 5.092 4.556 0.002 0.000 0.287 28 H C -0.126 174.973 175.328 -0.381 0.000 1.112 28 H CA -0.364 55.504 56.048 -0.299 0.000 1.021 28 H CB -0.090 29.623 29.762 -0.082 0.000 1.635 28 H HN 0.235 nan 8.280 nan 0.000 0.559 29 L N 0.167 121.180 121.223 -0.349 0.000 2.387 29 L HA 0.448 4.789 4.340 0.002 0.000 0.266 29 L C -0.613 175.873 176.870 -0.640 0.000 1.059 29 L CA -0.739 53.955 54.840 -0.242 0.000 0.801 29 L CB 0.931 42.996 42.059 0.011 0.000 1.223 29 L HN 0.097 nan 8.230 nan 0.000 0.456 30 F N -1.071 118.800 119.950 -0.131 0.000 2.588 30 F HA 0.295 4.823 4.527 0.002 0.000 0.314 30 F C 0.472 175.765 175.800 -0.846 0.000 1.069 30 F CA -0.714 57.007 58.000 -0.467 0.000 0.931 30 F CB 1.951 40.702 39.000 -0.415 0.000 1.260 30 F HN 0.275 nan 8.300 nan 0.000 0.465 31 S N 3.357 118.358 115.700 -1.165 0.000 2.552 31 S HA 0.066 4.536 4.470 0.002 0.000 0.289 31 S C -1.317 172.980 174.600 -0.504 0.000 1.304 31 S CA -1.017 56.369 58.200 -1.357 0.000 1.063 31 S CB 0.625 63.327 63.200 -0.829 0.000 0.848 31 S HN 0.410 nan 8.310 nan 0.000 0.499 32 P HA -0.134 nan 4.420 nan 0.000 0.219 32 P C 0.853 178.140 177.300 -0.022 0.000 1.146 32 P CA 0.978 64.006 63.100 -0.121 0.000 0.808 32 P CB -0.269 31.364 31.700 -0.112 0.000 0.779 33 N N -0.493 118.199 118.700 -0.013 0.000 2.573 33 N HA -0.138 4.602 4.740 0.002 0.000 0.187 33 N C 1.099 176.614 175.510 0.009 0.000 1.107 33 N CA 0.665 53.717 53.050 0.003 0.000 0.918 33 N CB -1.512 36.964 38.487 -0.019 0.000 0.966 33 N HN 0.106 nan 8.380 nan 0.000 0.448 34 F N 0.801 120.627 119.950 -0.206 0.000 2.802 34 F HA 0.242 4.770 4.527 0.002 0.000 0.300 34 F C 2.065 177.754 175.800 -0.184 0.000 1.168 34 F CA 0.335 58.191 58.000 -0.240 0.000 1.433 34 F CB -0.605 38.227 39.000 -0.279 0.000 1.115 34 F HN 0.335 nan 8.300 nan 0.000 0.582 35 G N 0.251 109.072 108.800 0.035 0.000 2.512 35 G HA2 -0.291 3.670 3.960 0.002 0.000 0.254 35 G HA3 -0.291 3.670 3.960 0.002 0.000 0.254 35 G C 0.936 175.869 174.900 0.054 0.000 1.199 35 G CA 0.091 45.202 45.100 0.019 0.000 0.941 35 G HN 0.148 nan 8.290 nan 0.000 0.569 36 E N 0.690 120.907 120.200 0.028 0.000 2.401 36 E HA -0.097 4.254 4.350 0.002 0.000 0.199 36 E C 2.574 179.201 176.600 0.044 0.000 1.023 36 E CA 1.373 57.798 56.400 0.043 0.000 0.859 36 E CB -0.210 29.497 29.700 0.011 0.000 0.780 36 E HN 0.796 nan 8.360 nan 0.000 0.523 37 I N -1.335 119.230 120.570 -0.008 0.000 2.830 37 I HA -0.060 4.111 4.170 0.002 0.000 0.263 37 I C 1.054 177.268 176.117 0.163 0.000 1.230 37 I CA -0.007 61.273 61.300 -0.034 0.000 1.480 37 I CB -0.257 37.527 38.000 -0.360 0.000 1.095 37 I HN -0.093 nan 8.210 nan 0.000 0.455 38 L N 3.703 125.051 121.223 0.208 0.000 2.407 38 L HA 0.358 4.698 4.340 0.002 0.000 0.282 38 L C -0.304 176.758 176.870 0.320 0.000 1.110 38 L CA -0.065 54.959 54.840 0.307 0.000 0.863 38 L CB 0.033 42.236 42.059 0.239 0.000 1.207 38 L HN 0.139 nan 8.230 nan 0.000 0.454 39 L N 6.818 128.206 121.223 0.276 0.000 2.326 39 L HA 0.481 4.822 4.340 0.002 0.000 0.278 39 L C -0.423 176.623 176.870 0.294 0.000 1.092 39 L CA -0.393 54.564 54.840 0.195 0.000 0.810 39 L CB 0.605 42.745 42.059 0.135 0.000 1.153 39 L HN 0.724 nan 8.230 nan 0.000 0.439 40 W N 3.148 124.450 121.300 0.004 0.000 3.248 40 W HA 0.559 5.220 4.660 0.002 0.000 0.311 40 W C -1.610 174.826 176.519 -0.137 0.000 1.258 40 W CA -1.097 56.231 57.345 -0.029 0.000 1.191 40 W CB 1.062 30.550 29.460 0.047 0.000 1.389 40 W HN 0.693 nan 8.180 nan 0.000 0.561 41 D N -0.328 119.956 120.400 -0.192 0.000 10.460 41 D HA -0.215 4.426 4.640 0.002 0.000 0.328 41 D C -0.654 175.127 176.300 -0.866 0.000 3.160 41 D CA 0.065 53.474 54.000 -0.985 0.000 2.703 41 D CB -0.744 39.488 40.800 -0.946 0.000 1.287 41 D HN 0.358 nan 8.370 nan 0.000 0.958 42 I N 0.538 120.427 120.570 -1.134 0.000 2.394 42 I HA -0.065 4.105 4.170 0.002 0.000 0.251 42 I C 1.448 177.408 176.117 -0.260 0.000 1.136 42 I CA 1.571 62.589 61.300 -0.470 0.000 1.425 42 I CB -0.603 37.285 38.000 -0.187 0.000 1.079 42 I HN 0.437 nan 8.210 nan 0.000 0.425 43 D N 0.494 120.737 120.400 -0.262 0.000 2.144 43 D HA -0.146 4.495 4.640 0.002 0.000 0.200 43 D C 2.040 178.288 176.300 -0.086 0.000 0.978 43 D CA 0.953 54.866 54.000 -0.146 0.000 0.833 43 D CB -0.164 40.549 40.800 -0.144 0.000 0.961 43 D HN 0.397 nan 8.370 nan 0.000 0.470 44 E N 0.666 120.786 120.200 -0.134 0.000 2.077 44 E HA -0.088 4.263 4.350 0.002 0.000 0.193 44 E C 2.551 179.156 176.600 0.007 0.000 0.989 44 E CA 0.212 56.584 56.400 -0.046 0.000 0.800 44 E CB -0.369 29.286 29.700 -0.075 0.000 0.746 44 E HN 0.345 nan 8.360 nan 0.000 0.452 45 L N 0.449 121.642 121.223 -0.050 0.000 2.042 45 L HA -0.190 4.150 4.340 0.002 0.000 0.210 45 L C 2.584 179.524 176.870 0.116 0.000 1.076 45 L CA 0.981 55.817 54.840 -0.006 0.000 0.749 45 L CB -0.354 41.688 42.059 -0.029 0.000 0.893 45 L HN 0.104 nan 8.230 nan 0.000 0.432 46 L N -0.851 120.438 121.223 0.110 0.000 2.240 46 L HA -0.104 4.237 4.340 0.002 0.000 0.211 46 L C 2.363 179.386 176.870 0.255 0.000 1.106 46 L CA 1.433 56.391 54.840 0.197 0.000 0.793 46 L CB -0.465 41.668 42.059 0.124 0.000 0.927 46 L HN 0.425 nan 8.230 nan 0.000 0.446 47 T N -4.494 110.198 114.554 0.229 0.000 3.086 47 T HA -0.040 4.311 4.350 0.002 0.000 0.250 47 T C 0.587 175.501 174.700 0.357 0.000 1.074 47 T CA -0.402 61.874 62.100 0.294 0.000 0.988 47 T CB -0.398 68.615 68.868 0.242 0.000 0.988 47 T HN 0.046 nan 8.240 nan 0.000 0.530 48 Y N 4.410 124.808 120.300 0.164 0.000 2.987 48 Y HA -0.041 4.510 4.550 0.001 0.000 0.339 48 Y C 1.581 177.598 175.900 0.194 0.000 1.272 48 Y CA -0.232 57.945 58.100 0.128 0.000 1.562 48 Y CB 0.329 38.803 38.460 0.023 0.000 1.253 48 Y HN 0.545 nan 8.280 nan 0.000 0.604 49 H N 2.625 121.747 119.070 0.087 0.000 2.489 49 H HA -0.161 4.396 4.556 0.002 0.000 0.293 49 H C 1.137 176.496 175.328 0.051 0.000 1.066 49 H CA 1.982 58.087 56.048 0.095 0.000 1.305 49 H CB -0.660 29.176 29.762 0.124 0.000 1.386 49 H HN 0.673 nan 8.280 nan 0.000 0.551 50 Y N 0.910 120.719 120.300 -0.818 0.000 2.224 50 Y HA -0.094 4.457 4.550 0.001 0.000 0.289 50 Y C 2.319 178.169 175.900 -0.083 0.000 1.146 50 Y CA 1.012 58.864 58.100 -0.413 0.000 1.182 50 Y CB -0.298 37.859 38.460 -0.504 0.000 0.983 50 Y HN 0.281 nan 8.280 nan 0.000 0.524 51 L N -1.794 119.525 121.223 0.159 0.000 2.375 51 L HA -0.071 4.270 4.340 0.002 0.000 0.215 51 L C 2.141 179.070 176.870 0.098 0.000 1.108 51 L CA 0.157 55.105 54.840 0.180 0.000 0.830 51 L CB -0.521 41.702 42.059 0.273 0.000 0.959 51 L HN 0.028 nan 8.230 nan 0.000 0.457 52 V N 0.651 120.600 119.914 0.058 0.000 2.295 52 V HA -0.299 3.822 4.120 0.002 0.000 0.246 52 V C 2.848 178.846 176.094 -0.161 0.000 1.049 52 V CA 1.954 64.167 62.300 -0.146 0.000 1.024 52 V CB -0.841 30.922 31.823 -0.099 0.000 0.648 52 V HN 0.476 nan 8.190 nan 0.000 0.447 53 A N -0.430 122.374 122.820 -0.027 0.000 1.883 53 A HA -0.284 4.037 4.320 0.002 0.000 0.217 53 A C 2.185 179.749 177.584 -0.033 0.000 1.186 53 A CA 2.166 54.190 52.037 -0.023 0.000 0.624 53 A CB -0.521 18.511 19.000 0.053 0.000 0.822 53 A HN 0.640 nan 8.150 nan 0.000 0.444 54 E N -0.771 119.438 120.200 0.015 0.000 2.072 54 E HA 0.005 4.356 4.350 0.002 0.000 0.191 54 E C 1.037 177.681 176.600 0.074 0.000 0.985 54 E CA 0.556 56.983 56.400 0.045 0.000 0.801 54 E CB -0.217 29.538 29.700 0.092 0.000 0.750 54 E HN 0.384 nan 8.360 nan 0.000 0.452 58 W N 0.972 122.244 121.300 -0.047 0.000 2.952 58 W HA 0.229 4.890 4.660 0.001 0.000 0.251 58 W C 1.105 177.608 176.519 -0.027 0.000 1.144 58 W CA 0.280 57.604 57.345 -0.035 0.000 1.551 58 W CB 0.508 29.948 29.460 -0.033 0.000 0.978 58 W HN -0.216 nan 8.180 nan 0.000 0.648 59 T N 0.804 115.480 114.554 0.204 0.000 2.913 59 T HA 0.014 4.365 4.350 0.002 0.000 0.297 59 T C 0.750 175.498 174.700 0.079 0.000 1.029 59 T CA -0.055 62.122 62.100 0.127 0.000 1.104 59 T CB 0.880 69.801 68.868 0.088 0.000 0.964 59 T HN -0.091 nan 8.240 nan 0.000 0.532 60 D N 2.155 122.599 120.400 0.073 0.000 2.317 60 D HA 0.036 4.677 4.640 0.002 0.000 0.211 60 D C 0.721 177.048 176.300 0.045 0.000 0.966 60 D CA 0.399 54.431 54.000 0.052 0.000 0.876 60 D CB -0.062 40.768 40.800 0.050 0.000 0.927 60 D HN 0.289 nan 8.370 nan 0.000 0.519 61 V N 2.200 122.147 119.914 0.054 0.000 2.540 61 V HA -0.018 4.103 4.120 0.002 0.000 0.297 61 V C 1.010 177.130 176.094 0.044 0.000 1.024 61 V CA -0.302 62.034 62.300 0.061 0.000 1.105 61 V CB 0.864 32.745 31.823 0.096 0.000 0.938 61 V HN 0.181 nan 8.190 nan 0.000 0.482 62 S N 5.008 120.737 115.700 0.049 0.000 2.584 62 S HA 0.165 4.636 4.470 0.002 0.000 0.270 62 S C 0.996 175.618 174.600 0.038 0.000 1.346 62 S CA -0.271 57.955 58.200 0.042 0.000 1.018 62 S CB 0.762 63.996 63.200 0.056 0.000 0.899 62 S HN 0.610 nan 8.310 nan 0.000 0.542 63 I N 1.309 121.886 120.570 0.011 0.000 2.394 63 I HA -0.046 4.125 4.170 0.002 0.000 0.251 63 I C 2.026 178.187 176.117 0.074 0.000 1.136 63 I CA 1.614 62.885 61.300 -0.049 0.000 1.425 63 I CB -0.599 37.379 38.000 -0.037 0.000 1.079 63 I HN 0.821 nan 8.210 nan 0.000 0.425 64 E N 0.796 121.088 120.200 0.154 0.000 2.028 64 E HA -0.114 4.237 4.350 0.002 0.000 0.191 64 E C 2.297 179.005 176.600 0.181 0.000 0.988 64 E CA 1.585 58.114 56.400 0.214 0.000 0.799 64 E CB -0.691 29.102 29.700 0.154 0.000 0.755 64 E HN 0.558 nan 8.360 nan 0.000 0.447 65 A N 0.288 123.181 122.820 0.122 0.000 1.940 65 A HA -0.189 4.131 4.320 0.002 0.000 0.219 65 A C 2.132 179.768 177.584 0.086 0.000 1.176 65 A CA 1.378 53.472 52.037 0.094 0.000 0.631 65 A CB -0.867 18.178 19.000 0.075 0.000 0.814 65 A HN 0.350 nan 8.150 nan 0.000 0.446 66 F N -0.829 119.071 119.950 -0.084 0.000 2.095 66 F HA -0.198 4.330 4.527 0.002 0.000 0.298 66 F C 1.992 177.712 175.800 -0.134 0.000 1.104 66 F CA 1.841 59.730 58.000 -0.185 0.000 1.232 66 F CB -0.423 38.347 39.000 -0.384 0.000 0.987 66 F HN 0.408 nan 8.300 nan 0.000 0.475 67 W N 0.755 122.144 121.300 0.149 0.000 2.465 67 W HA 0.122 4.783 4.660 0.001 0.000 0.268 67 W C 1.708 178.198 176.519 -0.049 0.000 1.242 67 W CA 0.184 57.549 57.345 0.034 0.000 1.248 67 W CB -0.727 28.805 29.460 0.120 0.000 1.118 67 W HN 0.073 nan 8.180 nan 0.000 0.587 71 K N 0.971 121.333 120.400 -0.064 0.000 2.032 71 K HA 0.021 4.342 4.320 0.002 0.000 0.209 71 K C 2.287 178.849 176.600 -0.063 0.000 1.048 71 K CA 2.048 58.301 56.287 -0.056 0.000 0.927 71 K CB -0.389 32.086 32.500 -0.041 0.000 0.712 71 K HN 0.590 nan 8.250 nan 0.000 0.441 72 R N 0.440 120.903 120.500 -0.062 0.000 2.092 72 R HA -0.091 4.250 4.340 0.002 0.000 0.231 72 R C 1.883 178.154 176.300 -0.047 0.000 1.119 72 R CA 1.810 57.876 56.100 -0.058 0.000 0.970 72 R CB -0.071 30.194 30.300 -0.057 0.000 0.864 72 R HN 0.278 nan 8.270 nan 0.000 0.440 73 E N 0.001 120.167 120.200 -0.057 0.000 2.077 73 E HA -0.224 4.127 4.350 0.002 0.000 0.193 73 E C 2.150 178.719 176.600 -0.053 0.000 0.989 73 E CA 1.493 57.864 56.400 -0.049 0.000 0.800 73 E CB 0.040 29.702 29.700 -0.064 0.000 0.746 73 E HN 0.453 nan 8.360 nan 0.000 0.452 74 Q N 0.008 119.728 119.800 -0.133 0.000 2.096 74 Q HA -0.179 4.162 4.340 0.002 0.000 0.204 74 Q C 2.232 178.281 176.000 0.081 0.000 0.982 74 Q CA 1.429 57.135 55.803 -0.161 0.000 0.850 74 Q CB -0.170 28.330 28.738 -0.396 0.000 0.901 74 Q HN 0.254 nan 8.270 nan 0.000 0.422 75 A N 1.270 124.119 122.820 0.049 0.000 1.898 75 A HA -0.223 4.098 4.320 0.002 0.000 0.216 75 A C 1.652 179.304 177.584 0.115 0.000 1.181 75 A CA 1.708 53.794 52.037 0.081 0.000 0.620 75 A CB -0.483 18.515 19.000 -0.004 0.000 0.819 75 A HN 0.245 nan 8.150 nan 0.000 0.442 76 D N -0.355 120.087 120.400 0.069 0.000 2.116 76 D HA -0.165 4.476 4.640 0.002 0.000 0.193 76 D C 1.876 178.284 176.300 0.181 0.000 0.998 76 D CA 1.551 55.614 54.000 0.104 0.000 0.836 76 D CB -0.449 40.381 40.800 0.049 0.000 0.951 76 D HN 0.361 nan 8.370 nan 0.000 0.449 77 L N 0.677 121.996 121.223 0.160 0.000 2.017 77 L HA -0.101 4.240 4.340 0.002 0.000 0.208 77 L C 2.244 179.248 176.870 0.224 0.000 1.073 77 L CA 1.302 56.250 54.840 0.180 0.000 0.745 77 L CB -0.323 41.852 42.059 0.194 0.000 0.894 77 L HN 0.003 nan 8.230 nan 0.000 0.432 78 I N -1.639 119.096 120.570 0.276 0.000 2.286 78 I HA -0.334 3.837 4.170 0.002 0.000 0.248 78 I C 2.362 178.722 176.117 0.405 0.000 1.115 78 I CA 1.584 63.074 61.300 0.316 0.000 1.392 78 I CB -0.544 37.659 38.000 0.338 0.000 1.065 78 I HN 0.588 nan 8.210 nan 0.000 0.418 79 W N 2.139 123.515 121.300 0.126 0.000 2.354 79 W HA -0.270 4.391 4.660 0.001 0.000 0.315 79 W C 2.426 179.040 176.519 0.158 0.000 1.206 79 W CA 1.951 59.317 57.345 0.036 0.000 1.290 79 W CB -0.075 29.314 29.460 -0.120 0.000 1.152 79 W HN 0.133 nan 8.180 nan 0.000 0.489 80 E N 0.660 120.981 120.200 0.203 0.000 2.051 80 E HA -0.237 4.114 4.350 0.002 0.000 0.192 80 E C 2.018 178.611 176.600 -0.011 0.000 0.991 80 E CA 2.036 58.472 56.400 0.060 0.000 0.799 80 E CB -0.441 29.317 29.700 0.096 0.000 0.748 80 E HN 0.190 nan 8.360 nan 0.000 0.449 81 E N -0.369 119.855 120.200 0.040 0.000 2.112 81 E HA -0.058 4.293 4.350 0.002 0.000 0.190 81 E C 2.056 178.562 176.600 -0.157 0.000 0.979 81 E CA 0.761 57.135 56.400 -0.044 0.000 0.814 81 E CB 0.090 29.821 29.700 0.052 0.000 0.762 81 E HN 0.375 nan 8.360 nan 0.000 0.460 82 L N -1.100 120.108 121.223 -0.024 0.000 2.556 82 L HA 0.150 4.491 4.340 0.002 0.000 0.226 82 L C 1.396 178.031 176.870 -0.392 0.000 1.089 82 L CA 0.134 54.876 54.840 -0.164 0.000 0.864 82 L CB 0.163 42.187 42.059 -0.058 0.000 1.067 82 L HN 0.007 nan 8.230 nan 0.000 0.477 83 F N -1.354 118.381 119.950 -0.359 0.000 2.640 83 F HA 0.187 4.715 4.527 0.002 0.000 0.285 83 F C 1.941 177.451 175.800 -0.483 0.000 1.031 83 F CA 0.013 57.706 58.000 -0.513 0.000 1.240 83 F CB 0.173 38.573 39.000 -1.000 0.000 1.011 83 F HN -0.200 nan 8.300 nan 0.000 0.656 84 I N 0.255 120.670 120.570 -0.258 0.000 2.556 84 I HA -0.005 4.166 4.170 0.002 0.000 0.251 84 I C 1.810 177.819 176.117 -0.180 0.000 1.105 84 I CA 1.114 62.291 61.300 -0.206 0.000 1.436 84 I CB -1.161 36.741 38.000 -0.162 0.000 1.139 84 I HN 0.066 nan 8.210 nan 0.000 0.438 85 K N 0.538 120.812 120.400 -0.209 0.000 2.305 85 K HA 0.031 4.352 4.320 0.002 0.000 0.199 85 K C 0.220 176.613 176.600 -0.346 0.000 1.047 85 K CA 0.524 56.663 56.287 -0.246 0.000 0.976 85 K CB 0.284 32.630 32.500 -0.258 0.000 0.765 85 K HN 0.177 nan 8.250 nan 0.000 0.474 86 R N -0.667 119.596 120.500 -0.396 0.000 2.836 86 R HA 0.284 4.625 4.340 0.002 0.000 0.269 86 R C -0.993 175.134 176.300 -0.288 0.000 1.010 86 R CA -0.585 55.284 56.100 -0.386 0.000 0.930 86 R CB 1.747 31.701 30.300 -0.576 0.000 1.218 86 R HN -0.169 nan 8.270 nan 0.000 0.473 87 S N 3.071 118.641 115.700 -0.216 0.000 2.548 87 S HA 0.204 4.675 4.470 0.002 0.000 0.277 87 S C -1.988 172.466 174.600 -0.244 0.000 1.315 87 S CA -0.763 57.325 58.200 -0.188 0.000 1.050 87 S CB 0.683 63.811 63.200 -0.120 0.000 0.918 87 S HN 0.442 nan 8.310 nan 0.000 0.497 88 P HA 0.091 nan 4.420 nan 0.000 0.226 88 P C 0.732 177.869 177.300 -0.271 0.000 1.783 88 P CA -0.141 62.668 63.100 -0.486 0.000 0.980 88 P CB -0.464 30.787 31.700 -0.749 0.000 1.967 89 V N -0.765 119.044 119.914 -0.175 0.000 3.406 89 V HA 0.020 4.141 4.120 0.002 0.000 0.263 89 V C 1.166 177.222 176.094 -0.062 0.000 1.172 89 V CA 0.392 62.636 62.300 -0.094 0.000 1.140 89 V CB -1.227 30.561 31.823 -0.059 0.000 0.784 89 V HN 0.362 nan 8.190 nan 0.000 0.467 90 S N 0.608 116.268 115.700 -0.068 0.000 2.580 90 S HA 0.122 4.593 4.470 0.002 0.000 0.266 90 S C 1.083 175.687 174.600 0.007 0.000 1.354 90 S CA 0.632 58.825 58.200 -0.011 0.000 1.008 90 S CB 1.310 64.516 63.200 0.010 0.000 0.898 90 S HN 0.504 nan 8.310 nan 0.000 0.555 91 E N 1.844 122.086 120.200 0.069 0.000 2.051 91 E HA -0.076 4.275 4.350 0.002 0.000 0.192 91 E C 2.095 178.748 176.600 0.088 0.000 0.991 91 E CA 1.833 58.302 56.400 0.116 0.000 0.799 91 E CB -1.000 28.815 29.700 0.191 0.000 0.748 91 E HN 0.804 nan 8.360 nan 0.000 0.449 92 A N -0.010 122.892 122.820 0.137 0.000 1.883 92 A HA -0.223 4.098 4.320 0.002 0.000 0.217 92 A C 2.620 180.205 177.584 0.001 0.000 1.186 92 A CA 1.689 53.805 52.037 0.132 0.000 0.624 92 A CB -1.101 18.072 19.000 0.289 0.000 0.822 92 A HN 0.515 nan 8.150 nan 0.000 0.444 93 C N -1.393 117.891 119.300 -0.027 0.000 2.489 93 C HA -0.013 4.448 4.460 0.002 0.000 0.279 93 C C 2.770 177.731 174.990 -0.049 0.000 1.266 93 C CA 0.938 59.884 59.018 -0.119 0.000 1.707 93 C CB -1.198 26.234 27.740 -0.513 0.000 2.059 93 C HN 0.725 nan 8.230 nan 0.000 0.481 94 R N 1.037 121.496 120.500 -0.068 0.000 2.140 94 R HA -0.183 4.158 4.340 0.002 0.000 0.250 94 R C 2.152 178.446 176.300 -0.009 0.000 1.150 94 R CA 2.252 58.355 56.100 0.005 0.000 0.966 94 R CB -0.807 29.503 30.300 0.017 0.000 0.869 94 R HN 0.596 nan 8.270 nan 0.000 0.445 95 G N -0.096 108.516 108.800 -0.314 0.000 2.422 95 G HA2 -0.195 3.766 3.960 0.002 0.000 0.218 95 G HA3 -0.195 3.766 3.960 0.002 0.000 0.218 95 G C 1.448 176.028 174.900 -0.534 0.000 1.146 95 G CA 0.815 45.231 45.100 -1.139 0.000 0.769 95 G HN 0.250 nan 8.290 nan 0.000 0.547 96 V N 1.030 120.838 119.914 -0.177 0.000 2.343 96 V HA -0.147 3.974 4.120 0.002 0.000 0.247 96 V C 2.895 179.051 176.094 0.104 0.000 1.051 96 V CA 1.490 63.832 62.300 0.070 0.000 1.036 96 V CB -0.405 31.589 31.823 0.285 0.000 0.654 96 V HN 0.356 nan 8.190 nan 0.000 0.451 97 L N -0.599 120.718 121.223 0.156 0.000 2.072 97 L HA -0.128 4.213 4.340 0.002 0.000 0.205 97 L C 2.646 179.574 176.870 0.098 0.000 1.079 97 L CA 1.798 56.724 54.840 0.144 0.000 0.752 97 L CB -1.182 40.986 42.059 0.182 0.000 0.906 97 L HN 0.314 nan 8.230 nan 0.000 0.436 98 T N -0.625 114.004 114.554 0.125 0.000 2.720 98 T HA -0.224 4.127 4.350 0.002 0.000 0.268 98 T C 2.092 176.872 174.700 0.133 0.000 1.037 98 T CA 1.681 63.890 62.100 0.182 0.000 1.144 98 T CB -0.441 68.619 68.868 0.319 0.000 0.864 98 T HN 0.382 nan 8.240 nan 0.000 0.444 99 C N 0.926 120.287 119.300 0.102 0.000 2.413 99 C HA -0.005 4.456 4.460 0.002 0.000 0.277 99 C C 2.722 177.729 174.990 0.028 0.000 1.228 99 C CA 0.443 59.512 59.018 0.085 0.000 1.731 99 C CB -1.468 26.336 27.740 0.107 0.000 2.042 99 C HN 0.515 nan 8.230 nan 0.000 0.468 100 L N 0.294 121.503 121.223 -0.023 0.000 2.012 100 L HA -0.252 4.089 4.340 0.002 0.000 0.210 100 L C 2.828 179.616 176.870 -0.137 0.000 1.073 100 L CA 1.847 56.594 54.840 -0.155 0.000 0.748 100 L CB -0.875 40.998 42.059 -0.310 0.000 0.891 100 L HN 0.485 nan 8.230 nan 0.000 0.431 101 Q N 0.054 119.825 119.800 -0.050 0.000 2.050 101 Q HA -0.195 4.146 4.340 0.002 0.000 0.202 101 Q C 2.161 178.164 176.000 0.005 0.000 0.980 101 Q CA 1.843 57.639 55.803 -0.011 0.000 0.840 101 Q CB -0.303 28.461 28.738 0.043 0.000 0.898 101 Q HN 0.548 nan 8.270 nan 0.000 0.424 102 G N 0.893 109.722 108.800 0.048 0.000 2.450 102 G HA2 -0.213 3.747 3.960 0.002 0.000 0.220 102 G HA3 -0.213 3.747 3.960 0.002 0.000 0.220 102 G C 1.238 176.145 174.900 0.012 0.000 1.130 102 G CA 0.645 45.793 45.100 0.080 0.000 0.760 102 G HN 0.343 nan 8.290 nan 0.000 0.557 103 L N 0.364 121.543 121.223 -0.074 0.000 2.599 103 L HA 0.269 4.610 4.340 0.002 0.000 0.230 103 L C 2.023 178.763 176.870 -0.216 0.000 1.141 103 L CA 0.419 55.146 54.840 -0.188 0.000 0.877 103 L CB 0.017 41.816 42.059 -0.432 0.000 1.009 103 L HN 0.356 nan 8.230 nan 0.000 0.447 104 G N 0.314 109.040 108.800 -0.122 0.000 2.143 104 G HA2 -0.270 3.691 3.960 0.002 0.000 0.249 104 G HA3 -0.270 3.691 3.960 0.002 0.000 0.249 104 G C 0.100 174.939 174.900 -0.101 0.000 0.981 104 G CA -0.223 44.829 45.100 -0.080 0.000 0.665 104 G HN 0.229 nan 8.290 nan 0.000 0.528 105 L N 0.843 121.957 121.223 -0.181 0.000 2.289 105 L HA 0.473 4.814 4.340 0.002 0.000 0.285 105 L C -0.093 176.723 176.870 -0.091 0.000 1.049 105 L CA -0.909 53.843 54.840 -0.147 0.000 0.804 105 L CB 1.353 43.227 42.059 -0.307 0.000 1.195 105 L HN 0.052 nan 8.230 nan 0.000 0.428 106 D N 4.738 125.182 120.400 0.073 0.000 2.380 106 D HA 0.192 4.833 4.640 0.002 0.000 0.230 106 D C -1.754 174.661 176.300 0.192 0.000 1.154 106 D CA -1.955 52.110 54.000 0.109 0.000 0.859 106 D CB 1.633 42.511 40.800 0.129 0.000 1.045 106 D HN 0.195 nan 8.370 nan 0.000 0.495 107 P HA -0.022 nan 4.420 nan 0.000 0.226 107 P C 0.960 178.413 177.300 0.254 0.000 1.153 107 P CA 0.543 63.764 63.100 0.202 0.000 0.777 107 P CB 0.274 32.051 31.700 0.128 0.000 0.794 108 A N 0.115 123.042 122.820 0.178 0.000 1.940 108 A HA -0.202 4.119 4.320 0.002 0.000 0.219 108 A C 2.258 179.937 177.584 0.158 0.000 1.176 108 A CA 2.457 54.579 52.037 0.142 0.000 0.631 108 A CB -1.898 17.161 19.000 0.098 0.000 0.814 108 A HN 0.358 nan 8.150 nan 0.000 0.446 109 T N -3.853 110.815 114.554 0.189 0.000 3.023 109 T HA -0.032 4.319 4.350 0.002 0.000 0.266 109 T C 0.956 175.756 174.700 0.166 0.000 1.093 109 T CA 0.743 62.931 62.100 0.146 0.000 1.129 109 T CB -0.402 68.528 68.868 0.103 0.000 0.899 109 T HN 0.591 nan 8.240 nan 0.000 0.491 110 R N 0.890 121.583 120.500 0.322 0.000 3.758 110 R HA -0.128 4.213 4.340 0.002 0.000 0.299 110 R C -0.806 175.562 176.300 0.113 0.000 1.182 110 R CA 0.804 57.177 56.100 0.455 0.000 0.809 110 R CB -2.284 28.246 30.300 0.384 0.000 1.249 110 R HN 0.437 nan 8.270 nan 0.000 0.497 111 D N 1.062 121.249 120.400 -0.354 0.000 2.563 111 D HA 0.072 4.713 4.640 0.002 0.000 0.222 111 D C 1.061 176.665 176.300 -1.161 0.000 1.145 111 D CA -0.212 53.431 54.000 -0.595 0.000 1.001 111 D CB 0.543 41.100 40.800 -0.405 0.000 1.049 111 D HN 0.115 nan 8.370 nan 0.000 0.515 112 L N 3.053 123.777 121.223 -0.832 0.000 2.127 112 L HA -0.192 4.149 4.340 0.002 0.000 0.211 112 L C 2.049 178.646 176.870 -0.456 0.000 1.089 112 L CA 1.797 56.170 54.840 -0.778 0.000 0.757 112 L CB -0.287 41.255 42.059 -0.862 0.000 0.899 112 L HN 0.281 nan 8.230 nan 0.000 0.434 113 Q N -0.896 118.698 119.800 -0.345 0.000 2.079 113 Q HA -0.124 4.217 4.340 0.002 0.000 0.200 113 Q C 2.098 178.008 176.000 -0.150 0.000 0.974 113 Q CA 2.296 57.985 55.803 -0.190 0.000 0.840 113 Q CB -0.490 28.166 28.738 -0.136 0.000 0.898 113 Q HN 0.402 nan 8.270 nan 0.000 0.430 114 V N 0.306 120.085 119.914 -0.226 0.000 2.343 114 V HA -0.254 3.867 4.120 0.002 0.000 0.247 114 V C 1.903 178.012 176.094 0.025 0.000 1.051 114 V CA 1.800 64.032 62.300 -0.113 0.000 1.036 114 V CB -0.858 30.889 31.823 -0.127 0.000 0.654 114 V HN 0.356 nan 8.190 nan 0.000 0.451 115 Y N 0.898 121.190 120.300 -0.013 0.000 2.165 115 Y HA -0.193 4.358 4.550 0.002 0.000 0.286 115 Y C 2.630 178.645 175.900 0.191 0.000 1.155 115 Y CA 1.089 59.211 58.100 0.036 0.000 1.164 115 Y CB -1.030 37.419 38.460 -0.018 0.000 0.978 115 Y HN 0.186 nan 8.280 nan 0.000 0.513 116 R N 0.176 120.832 120.500 0.260 0.000 2.115 116 R HA -0.138 4.203 4.340 0.002 0.000 0.230 116 R C 2.079 178.527 176.300 0.247 0.000 1.111 116 R CA 1.332 57.588 56.100 0.261 0.000 0.976 116 R CB -0.261 30.079 30.300 0.066 0.000 0.870 116 R HN 0.475 nan 8.270 nan 0.000 0.445 117 E N -0.356 119.937 120.200 0.154 0.000 2.110 117 E HA -0.248 4.103 4.350 0.002 0.000 0.193 117 E C 1.557 178.231 176.600 0.123 0.000 0.988 117 E CA 1.221 57.687 56.400 0.109 0.000 0.804 117 E CB -0.161 29.575 29.700 0.060 0.000 0.745 117 E HN 0.364 nan 8.360 nan 0.000 0.458 118 Y N 0.433 120.726 120.300 -0.012 0.000 2.114 118 Y HA -0.293 4.258 4.550 0.002 0.000 0.282 118 Y C 1.725 177.548 175.900 -0.129 0.000 1.165 118 Y CA 1.788 59.797 58.100 -0.152 0.000 1.148 118 Y CB -0.312 37.925 38.460 -0.371 0.000 0.972 118 Y HN -0.036 nan 8.280 nan 0.000 0.504 119 F N -0.241 119.894 119.950 0.309 0.000 2.325 119 F HA 0.024 4.552 4.527 0.001 0.000 0.299 119 F C 2.502 178.391 175.800 0.149 0.000 1.090 119 F CA 0.819 58.998 58.000 0.299 0.000 1.392 119 F CB -0.903 38.260 39.000 0.271 0.000 1.053 119 F HN 0.148 nan 8.300 nan 0.000 0.521 120 A N 0.105 123.054 122.820 0.215 0.000 2.015 120 A HA -0.142 4.179 4.320 0.002 0.000 0.219 120 A C 2.089 179.719 177.584 0.078 0.000 1.163 120 A CA 1.190 53.295 52.037 0.113 0.000 0.646 120 A CB -0.513 18.528 19.000 0.068 0.000 0.806 120 A HN 0.328 nan 8.150 nan 0.000 0.448 121 K N -0.229 120.182 120.400 0.019 0.000 2.418 121 K HA 0.044 4.364 4.320 0.002 0.000 0.195 121 K C 0.102 176.687 176.600 -0.024 0.000 1.035 121 K CA 0.547 56.815 56.287 -0.031 0.000 1.003 121 K CB 0.131 32.569 32.500 -0.103 0.000 0.793 121 K HN 0.389 nan 8.250 nan 0.000 0.494 122 K N 0.843 121.264 120.400 0.035 0.000 2.166 122 K HA 0.175 4.496 4.320 0.002 0.000 0.245 122 K C 0.061 176.765 176.600 0.173 0.000 0.967 122 K CA -0.604 55.703 56.287 0.032 0.000 0.863 122 K CB 1.730 34.193 32.500 -0.061 0.000 1.107 122 K HN -0.043 nan 8.250 nan 0.000 0.436 123 T N -2.139 112.442 114.554 0.046 0.000 2.881 123 T HA 0.125 4.476 4.350 0.002 0.000 0.278 123 T C 1.133 175.748 174.700 -0.141 0.000 0.982 123 T CA -0.663 61.477 62.100 0.067 0.000 0.989 123 T CB 1.373 70.247 68.868 0.010 0.000 1.058 123 T HN 0.373 nan 8.240 nan 0.000 0.529 124 S N 0.690 116.357 115.700 -0.055 0.000 2.370 124 S HA -0.123 4.348 4.470 0.002 0.000 0.226 124 S C 1.943 176.326 174.600 -0.361 0.000 1.033 124 S CA 1.617 59.599 58.200 -0.364 0.000 1.011 124 S CB -0.532 62.667 63.200 -0.001 0.000 0.852 124 S HN 0.838 nan 8.310 nan 0.000 0.457 125 E N 1.236 121.333 120.200 -0.172 0.000 2.072 125 E HA -0.094 4.257 4.350 0.002 0.000 0.191 125 E C 2.082 178.600 176.600 -0.137 0.000 0.985 125 E CA 1.010 57.337 56.400 -0.122 0.000 0.801 125 E CB -0.209 29.453 29.700 -0.064 0.000 0.750 125 E HN 0.545 nan 8.360 nan 0.000 0.452 126 E N 0.053 120.162 120.200 -0.152 0.000 2.077 126 E HA -0.255 4.096 4.350 0.002 0.000 0.193 126 E C 2.055 178.550 176.600 -0.174 0.000 0.989 126 E CA 1.224 57.542 56.400 -0.137 0.000 0.800 126 E CB -0.013 29.612 29.700 -0.124 0.000 0.746 126 E HN 0.075 nan 8.360 nan 0.000 0.452 127 Q N 0.343 119.950 119.800 -0.321 0.000 2.172 127 Q HA -0.095 4.246 4.340 0.002 0.000 0.200 127 Q C 1.967 177.841 176.000 -0.208 0.000 0.964 127 Q CA 0.931 56.538 55.803 -0.326 0.000 0.855 127 Q CB 0.075 28.366 28.738 -0.746 0.000 0.918 127 Q HN 0.105 nan 8.270 nan 0.000 0.444 128 V N 1.040 120.828 119.914 -0.211 0.000 2.343 128 V HA -0.250 3.871 4.120 0.002 0.000 0.247 128 V C 1.641 177.720 176.094 -0.025 0.000 1.051 128 V CA 2.048 64.310 62.300 -0.063 0.000 1.036 128 V CB -0.620 31.212 31.823 0.014 0.000 0.654 128 V HN 0.393 nan 8.190 nan 0.000 0.451 129 D N 0.051 120.426 120.400 -0.041 0.000 2.092 129 D HA -0.150 4.491 4.640 0.002 0.000 0.193 129 D C 2.301 178.588 176.300 -0.022 0.000 0.994 129 D CA 2.048 56.032 54.000 -0.028 0.000 0.828 129 D CB -0.569 40.211 40.800 -0.033 0.000 0.963 129 D HN 0.386 nan 8.370 nan 0.000 0.450 130 T N 0.682 115.222 114.554 -0.023 0.000 2.652 130 T HA -0.113 4.238 4.350 0.002 0.000 0.267 130 T C 2.246 176.957 174.700 0.018 0.000 1.039 130 T CA 1.098 63.203 62.100 0.008 0.000 1.153 130 T CB -0.455 68.434 68.868 0.036 0.000 0.863 130 T HN -0.037 nan 8.240 nan 0.000 0.428 131 V N 1.326 121.250 119.914 0.016 0.000 2.358 131 V HA -0.059 4.062 4.120 0.002 0.000 0.246 131 V C 2.489 178.581 176.094 -0.004 0.000 1.047 131 V CA 1.290 63.603 62.300 0.022 0.000 1.035 131 V CB -0.646 31.199 31.823 0.036 0.000 0.658 131 V HN 0.430 nan 8.190 nan 0.000 0.452 132 L N -0.571 120.639 121.223 -0.021 0.000 2.083 132 L HA -0.191 4.150 4.340 0.002 0.000 0.209 132 L C 2.734 179.577 176.870 -0.045 0.000 1.083 132 L CA 1.337 56.145 54.840 -0.053 0.000 0.752 132 L CB -0.604 41.407 42.059 -0.080 0.000 0.899 132 L HN 0.348 nan 8.230 nan 0.000 0.433 133 Q N 0.401 120.187 119.800 -0.024 0.000 2.020 133 Q HA -0.185 4.155 4.340 0.002 0.000 0.202 133 Q C 2.345 178.350 176.000 0.010 0.000 0.982 133 Q CA 1.791 57.587 55.803 -0.012 0.000 0.838 133 Q CB -0.253 28.484 28.738 -0.002 0.000 0.899 133 Q HN 0.512 nan 8.270 nan 0.000 0.423 134 L N -0.244 120.996 121.223 0.028 0.000 2.093 134 L HA -0.103 4.238 4.340 0.002 0.000 0.208 134 L C 2.360 179.287 176.870 0.095 0.000 1.085 134 L CA 0.999 55.883 54.840 0.074 0.000 0.755 134 L CB -0.480 41.624 42.059 0.075 0.000 0.904 134 L HN 0.099 nan 8.230 nan 0.000 0.435 135 A N -0.672 122.151 122.820 0.005 0.000 2.119 135 A HA -0.141 4.180 4.320 0.002 0.000 0.216 135 A C 1.050 178.621 177.584 -0.022 0.000 1.152 135 A CA 0.678 52.693 52.037 -0.037 0.000 0.708 135 A CB -0.434 18.542 19.000 -0.040 0.000 0.805 135 A HN 0.573 nan 8.150 nan 0.000 0.460 136 N N -1.174 117.505 118.700 -0.035 0.000 2.696 136 N HA -0.139 4.602 4.740 0.002 0.000 0.256 136 N C -1.024 174.375 175.510 -0.184 0.000 1.031 136 N CA 0.907 53.907 53.050 -0.084 0.000 0.730 136 N CB -1.586 36.864 38.487 -0.061 0.000 0.894 136 N HN 0.174 nan 8.380 nan 0.000 0.544 137 V N 1.270 121.070 119.914 -0.190 0.000 2.409 137 V HA 0.327 4.448 4.120 0.002 0.000 0.291 137 V C 1.392 177.376 176.094 -0.184 0.000 1.020 137 V CA 0.094 62.239 62.300 -0.258 0.000 0.848 137 V CB 1.578 33.237 31.823 -0.273 0.000 0.990 137 V HN 0.512 nan 8.190 nan 0.000 0.430 138 S N 2.041 117.649 115.700 -0.153 0.000 2.439 138 S HA 0.163 4.634 4.470 0.002 0.000 0.224 138 S C 0.336 174.879 174.600 -0.096 0.000 1.029 138 S CA 0.143 58.281 58.200 -0.103 0.000 0.946 138 S CB 0.248 63.413 63.200 -0.057 0.000 0.797 138 S HN 0.730 nan 8.310 nan 0.000 0.504 139 D N 0.739 121.096 120.400 -0.070 0.000 2.970 139 D HA 0.453 5.094 4.640 0.002 0.000 0.230 139 D C -1.698 174.577 176.300 -0.041 0.000 1.276 139 D CA -0.292 53.737 54.000 0.048 0.000 0.910 139 D CB 2.712 43.719 40.800 0.346 0.000 1.590 139 D HN 0.015 nan 8.370 nan 0.000 0.551 140 V N 2.406 122.230 119.914 -0.149 0.000 2.409 140 V HA 0.324 4.445 4.120 0.002 0.000 0.291 140 V C 0.570 176.667 176.094 0.005 0.000 1.020 140 V CA -0.639 61.561 62.300 -0.166 0.000 0.848 140 V CB 1.813 33.409 31.823 -0.378 0.000 0.990 140 V HN 0.309 nan 8.190 nan 0.000 0.430 144 N N 2.315 121.078 118.700 0.106 0.000 2.469 144 N HA 0.467 5.207 4.740 0.002 0.000 0.253 144 N C -1.294 174.269 175.510 0.087 0.000 0.970 144 N CA -0.781 52.402 53.050 0.221 0.000 0.940 144 N CB 1.148 39.753 38.487 0.196 0.000 1.128 144 N HN 0.423 nan 8.380 nan 0.000 0.503 145 D N 2.956 123.453 120.400 0.162 0.000 2.460 145 D HA 0.272 4.913 4.640 0.002 0.000 0.232 145 D C -1.884 174.392 176.300 -0.040 0.000 1.079 145 D CA -2.477 51.591 54.000 0.114 0.000 0.864 145 D CB 1.494 42.443 40.800 0.249 0.000 1.048 145 D HN 0.228 nan 8.370 nan 0.000 0.523 146 P HA -0.084 nan 4.420 nan 0.000 0.220 146 P C 0.864 178.019 177.300 -0.241 0.000 1.144 146 P CA 0.883 63.545 63.100 -0.730 0.000 0.800 146 P CB 0.017 30.931 31.700 -1.310 0.000 0.772 147 F N -1.271 118.824 119.950 0.242 0.000 2.710 147 F HA 0.057 4.585 4.527 0.001 0.000 0.298 147 F C 1.043 176.996 175.800 0.255 0.000 1.137 147 F CA 0.152 58.371 58.000 0.365 0.000 1.444 147 F CB -0.566 38.583 39.000 0.247 0.000 1.111 147 F HN -0.150 nan 8.300 nan 0.000 0.580 148 D N 0.658 121.245 120.400 0.312 0.000 2.352 148 D HA 0.001 4.642 4.640 0.002 0.000 0.245 148 D C 0.821 177.233 176.300 0.187 0.000 1.224 148 D CA 0.069 54.207 54.000 0.230 0.000 0.879 148 D CB 0.468 41.388 40.800 0.201 0.000 1.057 148 D HN 0.006 nan 8.370 nan 0.000 0.491 149 D N 2.934 123.446 120.400 0.187 0.000 2.158 149 D HA -0.191 4.450 4.640 0.002 0.000 0.197 149 D C 1.336 177.688 176.300 0.087 0.000 0.995 149 D CA 0.864 54.956 54.000 0.152 0.000 0.846 149 D CB 0.138 41.023 40.800 0.142 0.000 0.941 149 D HN 0.470 nan 8.370 nan 0.000 0.456 150 N N 0.567 119.304 118.700 0.061 0.000 2.205 150 N HA -0.161 4.580 4.740 0.002 0.000 0.186 150 N C 1.663 177.150 175.510 -0.040 0.000 1.015 150 N CA 0.724 53.775 53.050 0.002 0.000 0.862 150 N CB -0.066 38.413 38.487 -0.014 0.000 0.986 150 N HN 0.463 nan 8.380 nan 0.000 0.429 151 E N 0.785 120.988 120.200 0.005 0.000 2.127 151 E HA 0.012 4.363 4.350 0.002 0.000 0.191 151 E C 1.971 178.643 176.600 0.120 0.000 0.964 151 E CA -0.071 56.341 56.400 0.021 0.000 0.832 151 E CB 0.248 30.023 29.700 0.126 0.000 0.790 151 E HN 0.133 nan 8.360 nan 0.000 0.465 152 R N 0.733 121.345 120.500 0.187 0.000 2.117 152 R HA -0.166 4.175 4.340 0.002 0.000 0.243 152 R C 2.324 178.725 176.300 0.168 0.000 1.143 152 R CA 1.397 57.658 56.100 0.269 0.000 0.968 152 R CB -0.311 30.086 30.300 0.160 0.000 0.863 152 R HN 0.206 nan 8.270 nan 0.000 0.444 153 I N 0.100 120.690 120.570 0.032 0.000 2.113 153 I HA -0.385 3.786 4.170 0.002 0.000 0.242 153 I C 2.341 178.364 176.117 -0.158 0.000 1.064 153 I CA 1.710 62.979 61.300 -0.051 0.000 1.320 153 I CB -0.341 37.612 38.000 -0.078 0.000 1.028 153 I HN 0.167 nan 8.210 nan 0.000 0.406 154 S N -0.513 114.973 115.700 -0.358 0.000 2.370 154 S HA -0.209 4.262 4.470 0.002 0.000 0.226 154 S C 1.618 175.858 174.600 -0.600 0.000 1.033 154 S CA 1.555 59.324 58.200 -0.719 0.000 1.011 154 S CB -0.405 61.850 63.200 -1.575 0.000 0.852 154 S HN 0.437 nan 8.310 nan 0.000 0.457 155 W N 1.428 122.615 121.300 -0.189 0.000 2.378 155 W HA 0.064 4.724 4.660 0.001 0.000 0.313 155 W C 2.097 178.578 176.519 -0.063 0.000 1.197 155 W CA 0.053 57.385 57.345 -0.022 0.000 1.304 155 W CB -0.743 28.863 29.460 0.244 0.000 1.148 155 W HN 0.189 nan 8.180 nan 0.000 0.494 156 L N 0.492 121.817 121.223 0.169 0.000 2.043 156 L HA -0.254 4.087 4.340 0.002 0.000 0.212 156 L C 2.186 179.042 176.870 -0.023 0.000 1.075 156 L CA 1.349 56.209 54.840 0.033 0.000 0.752 156 L CB -0.544 41.522 42.059 0.011 0.000 0.891 156 L HN 0.035 nan 8.230 nan 0.000 0.432 157 E N -0.255 119.907 120.200 -0.064 0.000 2.516 157 E HA -0.058 4.293 4.350 0.002 0.000 0.199 157 E C 1.428 177.978 176.600 -0.083 0.000 1.069 157 E CA 0.760 57.106 56.400 -0.090 0.000 0.876 157 E CB -0.001 29.616 29.700 -0.140 0.000 0.843 157 E HN 0.602 nan 8.360 nan 0.000 0.530 158 G N 2.144 110.913 108.800 -0.051 0.000 2.148 158 G HA2 -0.308 3.653 3.960 0.002 0.000 0.254 158 G HA3 -0.308 3.653 3.960 0.002 0.000 0.254 158 G C 0.146 175.014 174.900 -0.053 0.000 0.981 158 G CA 0.247 45.332 45.100 -0.026 0.000 0.670 158 G HN 0.202 nan 8.290 nan 0.000 0.528 159 K N 0.281 120.590 120.400 -0.152 0.000 2.326 159 K HA 0.378 4.699 4.320 0.002 0.000 0.275 159 K C 0.179 176.688 176.600 -0.152 0.000 1.018 159 K CA 0.016 56.172 56.287 -0.220 0.000 0.962 159 K CB 0.512 32.746 32.500 -0.443 0.000 0.953 159 K HN 0.169 nan 8.250 nan 0.000 0.475 160 Q N 2.699 122.470 119.800 -0.048 0.000 2.337 160 Q HA 0.352 4.692 4.340 0.002 0.000 0.266 160 Q C -2.315 173.737 176.000 0.087 0.000 1.023 160 Q CA -2.265 53.577 55.803 0.065 0.000 0.829 160 Q CB 1.476 30.268 28.738 0.090 0.000 1.306 160 Q HN 0.445 nan 8.270 nan 0.000 0.449 161 P HA -0.042 nan 4.420 nan 0.000 0.269 161 P C -0.424 176.921 177.300 0.075 0.000 1.209 161 P CA -0.179 62.976 63.100 0.092 0.000 0.776 161 P CB 0.504 32.248 31.700 0.072 0.000 0.876 162 D N 0.288 120.726 120.400 0.063 0.000 2.354 162 D HA -0.051 4.589 4.640 0.002 0.000 0.238 162 D C 1.141 177.504 176.300 0.104 0.000 1.250 162 D CA -0.227 53.829 54.000 0.093 0.000 0.911 162 D CB 0.097 40.961 40.800 0.105 0.000 1.163 162 D HN 0.249 nan 8.370 nan 0.000 0.456 163 S N 0.284 116.005 115.700 0.036 0.000 2.515 163 S HA -0.121 4.350 4.470 0.002 0.000 0.231 163 S C 1.522 176.031 174.600 -0.150 0.000 0.987 163 S CA 0.226 58.398 58.200 -0.047 0.000 0.936 163 S CB -0.332 62.852 63.200 -0.026 0.000 0.766 163 S HN 0.527 nan 8.310 nan 0.000 0.528 164 R N -0.444 119.995 120.500 -0.102 0.000 2.275 164 R HA 0.287 4.627 4.340 0.002 0.000 0.199 164 R C -0.704 175.286 176.300 -0.517 0.000 0.989 164 R CA 0.342 56.280 56.100 -0.271 0.000 1.016 164 R CB -0.011 30.098 30.300 -0.317 0.000 0.918 164 R HN 0.410 nan 8.270 nan 0.000 0.473 165 F N 0.349 120.111 119.950 -0.313 0.000 2.482 165 F HA 0.355 4.883 4.527 0.002 0.000 0.331 165 F C 0.481 176.052 175.800 -0.381 0.000 1.115 165 F CA -0.893 56.950 58.000 -0.261 0.000 0.955 165 F CB 1.250 40.142 39.000 -0.180 0.000 1.136 165 F HN -0.083 nan 8.300 nan 0.000 0.452 166 H N 1.330 120.522 119.070 0.204 0.000 2.622 166 H HA 0.697 5.254 4.556 0.002 0.000 0.363 166 H C -0.547 174.849 175.328 0.112 0.000 1.151 166 H CA -1.081 55.079 56.048 0.186 0.000 1.184 166 H CB 1.972 31.882 29.762 0.246 0.000 1.643 166 H HN 0.731 nan 8.280 nan 0.000 0.531 167 A N 1.408 124.367 122.820 0.231 0.000 2.340 167 A HA 0.654 4.975 4.320 0.002 0.000 0.268 167 A C -0.244 177.296 177.584 -0.073 0.000 1.100 167 A CA -0.138 51.972 52.037 0.121 0.000 0.803 167 A CB 0.304 19.389 19.000 0.141 0.000 1.043 167 A HN 0.775 nan 8.150 nan 0.000 0.488 168 A N 1.600 124.322 122.820 -0.163 0.000 2.408 168 A HA 0.559 4.880 4.320 0.002 0.000 0.295 168 A C -0.958 176.535 177.584 -0.152 0.000 1.040 168 A CA -0.514 51.318 52.037 -0.342 0.000 0.707 168 A CB 0.919 19.479 19.000 -0.734 0.000 1.235 168 A HN 1.477 nan 8.150 nan 0.000 0.418 169 L N 2.757 123.915 121.223 -0.108 0.000 2.325 169 L HA 0.392 4.732 4.340 0.002 0.000 0.284 169 L C 0.651 177.548 176.870 0.046 0.000 1.089 169 L CA 0.178 54.978 54.840 -0.067 0.000 0.836 169 L CB 0.150 42.161 42.059 -0.080 0.000 1.184 169 L HN 0.713 nan 8.230 nan 0.000 0.444 170 R N 5.110 125.651 120.500 0.068 0.000 2.265 170 R HA 0.316 4.657 4.340 0.002 0.000 0.314 170 R C -0.174 176.248 176.300 0.203 0.000 1.053 170 R CA -0.287 55.907 56.100 0.157 0.000 0.931 170 R CB 0.523 30.933 30.300 0.183 0.000 1.024 170 R HN 0.904 nan 8.270 nan 0.000 0.457 171 L N 3.651 125.010 121.223 0.226 0.000 2.906 171 L HA 0.138 4.479 4.340 0.002 0.000 0.255 171 L C 0.582 177.573 176.870 0.202 0.000 1.166 171 L CA -0.235 54.761 54.840 0.260 0.000 0.977 171 L CB 0.449 42.656 42.059 0.247 0.000 1.313 171 L HN 0.674 nan 8.230 nan 0.000 0.549 172 D N 1.497 121.999 120.400 0.171 0.000 2.126 172 D HA -0.196 4.445 4.640 0.002 0.000 0.190 172 D C -0.765 175.560 176.300 0.040 0.000 1.001 172 D CA 1.673 55.743 54.000 0.115 0.000 0.841 172 D CB -1.207 39.669 40.800 0.126 0.000 0.949 172 D HN 0.241 nan 8.370 nan 0.000 0.446 173 P HA -0.076 nan 4.420 nan 0.000 0.218 173 P C 1.621 178.741 177.300 -0.300 0.000 1.149 173 P CA 0.605 63.539 63.100 -0.276 0.000 0.817 173 P CB 0.054 31.356 31.700 -0.663 0.000 0.785 174 L N -1.089 120.031 121.223 -0.171 0.000 2.027 174 L HA -0.084 4.256 4.340 0.002 0.000 0.206 174 L C 2.156 179.075 176.870 0.081 0.000 1.074 174 L CA 1.859 56.705 54.840 0.010 0.000 0.745 174 L CB -1.131 41.034 42.059 0.177 0.000 0.898 174 L HN -0.151 nan 8.230 nan 0.000 0.433 175 L N -0.685 120.582 121.223 0.073 0.000 2.162 175 L HA -0.028 4.313 4.340 0.002 0.000 0.205 175 L C 1.752 178.660 176.870 0.063 0.000 1.086 175 L CA 0.693 55.572 54.840 0.064 0.000 0.778 175 L CB -0.568 41.555 42.059 0.107 0.000 0.928 175 L HN 0.340 nan 8.230 nan 0.000 0.446 176 N N -0.176 118.561 118.700 0.062 0.000 2.356 176 N HA -0.011 4.730 4.740 0.002 0.000 0.178 176 N C 0.299 175.834 175.510 0.042 0.000 1.075 176 N CA 0.553 53.640 53.050 0.062 0.000 0.889 176 N CB 0.494 39.021 38.487 0.068 0.000 0.999 176 N HN 0.382 nan 8.380 nan 0.000 0.464 177 E N -0.699 119.512 120.200 0.017 0.000 3.428 177 E HA 0.062 4.412 4.350 0.002 0.000 0.191 177 E C -0.153 176.438 176.600 -0.015 0.000 0.980 177 E CA -0.214 56.179 56.400 -0.011 0.000 1.305 177 E CB 0.203 29.866 29.700 -0.061 0.000 1.105 177 E HN 0.122 nan 8.360 nan 0.000 0.455 178 Y N 1.826 122.070 120.300 -0.092 0.000 2.165 178 Y HA -0.264 4.287 4.550 0.002 0.000 0.286 178 Y C 2.165 178.023 175.900 -0.069 0.000 1.155 178 Y CA 2.004 60.045 58.100 -0.098 0.000 1.164 178 Y CB 0.279 38.685 38.460 -0.089 0.000 0.978 178 Y HN 0.100 nan 8.280 nan 0.000 0.513 179 E N 0.032 120.200 120.200 -0.052 0.000 2.160 179 E HA -0.231 4.120 4.350 0.002 0.000 0.195 179 E C 1.945 178.510 176.600 -0.059 0.000 0.991 179 E CA 1.757 58.104 56.400 -0.088 0.000 0.810 179 E CB -0.082 29.628 29.700 0.015 0.000 0.742 179 E HN 0.585 nan 8.360 nan 0.000 0.466 180 Q N -1.428 118.344 119.800 -0.048 0.000 2.123 180 Q HA 0.068 4.409 4.340 0.002 0.000 0.196 180 Q C 2.154 178.134 176.000 -0.034 0.000 0.958 180 Q CA 1.721 57.528 55.803 0.008 0.000 0.841 180 Q CB -0.267 28.439 28.738 -0.053 0.000 0.915 180 Q HN 0.190 nan 8.270 nan 0.000 0.455 181 T N 0.756 115.183 114.554 -0.213 0.000 2.867 181 T HA -0.102 4.249 4.350 0.002 0.000 0.268 181 T C 1.501 175.999 174.700 -0.335 0.000 1.057 181 T CA 0.948 62.860 62.100 -0.314 0.000 1.136 181 T CB -0.103 68.498 68.868 -0.445 0.000 0.874 181 T HN 0.202 nan 8.240 nan 0.000 0.466 182 K N 0.406 120.468 120.400 -0.563 0.000 2.090 182 K HA -0.311 4.010 4.320 0.002 0.000 0.218 182 K C 2.037 178.389 176.600 -0.415 0.000 1.055 182 K CA 2.184 58.077 56.287 -0.657 0.000 0.941 182 K CB -0.216 31.766 32.500 -0.863 0.000 0.722 182 K HN 0.548 nan 8.250 nan 0.000 0.458 183 H N -1.035 117.892 119.070 -0.238 0.000 2.389 183 H HA 0.013 4.569 4.556 0.002 0.000 0.299 183 H C 2.140 177.347 175.328 -0.202 0.000 1.081 183 H CA 1.500 57.447 56.048 -0.169 0.000 1.345 183 H CB 0.125 29.803 29.762 -0.140 0.000 1.393 183 H HN 0.183 nan 8.280 nan 0.000 0.520 184 R N 0.258 120.654 120.500 -0.172 0.000 2.090 184 R HA -0.022 4.319 4.340 0.002 0.000 0.228 184 R C 2.166 178.072 176.300 -0.658 0.000 1.110 184 R CA 0.861 56.689 56.100 -0.454 0.000 0.973 184 R CB -0.261 29.741 30.300 -0.497 0.000 0.869 184 R HN 0.271 nan 8.270 nan 0.000 0.440 185 L N 0.420 121.436 121.223 -0.345 0.000 2.012 185 L HA -0.223 4.118 4.340 0.002 0.000 0.210 185 L C 2.667 179.637 176.870 0.166 0.000 1.073 185 L CA 1.558 56.397 54.840 -0.001 0.000 0.748 185 L CB -0.477 41.585 42.059 0.006 0.000 0.891 185 L HN 0.183 nan 8.230 nan 0.000 0.431 186 R N 0.527 121.039 120.500 0.021 0.000 2.094 186 R HA -0.217 4.124 4.340 0.002 0.000 0.239 186 R C 1.766 178.105 176.300 0.064 0.000 1.137 186 R CA 2.119 58.247 56.100 0.045 0.000 0.943 186 R CB -0.399 29.893 30.300 -0.013 0.000 0.850 186 R HN 0.592 nan 8.270 nan 0.000 0.433 187 D N -1.481 118.926 120.400 0.012 0.000 2.349 187 D HA -0.133 4.508 4.640 0.002 0.000 0.224 187 D C 0.739 177.181 176.300 0.236 0.000 1.029 187 D CA 0.361 54.404 54.000 0.072 0.000 0.879 187 D CB -0.212 40.617 40.800 0.049 0.000 0.906 187 D HN 0.244 nan 8.370 nan 0.000 0.528 188 W N 0.706 122.094 121.300 0.147 0.000 3.256 188 W HA 0.465 5.126 4.660 0.001 0.000 0.269 188 W C 1.528 177.981 176.519 -0.109 0.000 1.310 188 W CA 0.252 57.671 57.345 0.123 0.000 1.673 188 W CB -0.325 29.352 29.460 0.361 0.000 1.115 188 W HN 0.262 nan 8.180 nan 0.000 0.686 189 G N -0.440 108.413 108.800 0.089 0.000 2.157 189 G HA2 -0.311 3.650 3.960 0.002 0.000 0.239 189 G HA3 -0.311 3.650 3.960 0.002 0.000 0.239 189 G C -0.321 174.466 174.900 -0.189 0.000 0.982 189 G CA -0.354 44.690 45.100 -0.092 0.000 0.650 189 G HN 0.199 nan 8.290 nan 0.000 0.527 190 Y N 1.120 121.535 120.300 0.191 0.000 2.452 190 Y HA 0.475 5.026 4.550 0.002 0.000 0.348 190 Y C 1.209 177.168 175.900 0.098 0.000 0.985 190 Y CA -0.385 57.814 58.100 0.165 0.000 1.214 190 Y CB 0.921 39.521 38.460 0.233 0.000 1.136 190 Y HN 0.044 nan 8.280 nan 0.000 0.523 191 K N 3.614 124.119 120.400 0.175 0.000 2.751 191 K HA 0.210 4.531 4.320 0.002 0.000 0.252 191 K C -0.448 176.206 176.600 0.091 0.000 1.277 191 K CA -0.411 55.936 56.287 0.099 0.000 1.226 191 K CB -0.215 32.320 32.500 0.058 0.000 1.658 191 K HN 0.518 nan 8.250 nan 0.000 0.303 192 V N -0.802 119.180 119.914 0.114 0.000 2.637 192 V HA 0.126 4.247 4.120 0.002 0.000 0.296 192 V C 0.279 176.413 176.094 0.067 0.000 1.046 192 V CA -0.738 61.630 62.300 0.112 0.000 1.066 192 V CB 0.503 32.439 31.823 0.188 0.000 0.968 192 V HN 0.334 nan 8.190 nan 0.000 0.483 193 N N 3.062 121.803 118.700 0.068 0.000 2.447 193 N HA 0.253 4.994 4.740 0.002 0.000 0.271 193 N C 0.521 176.082 175.510 0.084 0.000 1.226 193 N CA -0.493 52.588 53.050 0.052 0.000 0.980 193 N CB 1.049 39.556 38.487 0.032 0.000 1.206 193 N HN 0.733 nan 8.380 nan 0.000 0.558 194 D N 0.448 120.884 120.400 0.061 0.000 2.178 194 D HA -0.060 4.581 4.640 0.002 0.000 0.202 194 D C -0.088 176.292 176.300 0.134 0.000 0.974 194 D CA 1.263 55.307 54.000 0.073 0.000 0.841 194 D CB 0.287 41.115 40.800 0.046 0.000 0.953 194 D HN 0.524 nan 8.370 nan 0.000 0.478 195 E N 0.060 120.334 120.200 0.124 0.000 2.266 195 E HA 0.064 4.415 4.350 0.002 0.000 0.277 195 E C -0.076 176.654 176.600 0.217 0.000 1.018 195 E CA -0.587 55.901 56.400 0.146 0.000 0.840 195 E CB 1.392 31.142 29.700 0.084 0.000 1.082 195 E HN 0.194 nan 8.360 nan 0.000 0.395 196 W N 5.763 127.087 121.300 0.040 0.000 2.081 196 W HA 0.018 4.679 4.660 0.002 0.000 0.433 196 W C -0.842 175.692 176.519 0.025 0.000 0.876 196 W CA -0.332 57.031 57.345 0.030 0.000 1.631 196 W CB -0.127 29.337 29.460 0.007 0.000 1.757 196 W HN 0.623 nan 8.180 nan 0.000 0.298 197 N N 0.435 118.984 118.700 -0.252 0.000 2.619 197 N HA 0.110 4.851 4.740 0.002 0.000 0.294 197 N C 0.823 176.135 175.510 -0.330 0.000 1.279 197 N CA -0.577 52.344 53.050 -0.215 0.000 0.867 197 N CB 0.313 38.749 38.487 -0.085 0.000 1.329 197 N HN 0.331 nan 8.380 nan 0.000 0.557 198 E N -0.491 119.593 120.200 -0.193 0.000 2.108 198 E HA -0.247 4.104 4.350 0.002 0.000 0.203 198 E C 1.595 178.091 176.600 -0.173 0.000 1.022 198 E CA 2.093 58.395 56.400 -0.164 0.000 0.823 198 E CB -0.804 28.846 29.700 -0.084 0.000 0.744 198 E HN 0.753 nan 8.360 nan 0.000 0.456 199 G N -0.219 108.499 108.800 -0.135 0.000 2.440 199 G HA2 -0.269 3.692 3.960 0.002 0.000 0.218 199 G HA3 -0.269 3.692 3.960 0.002 0.000 0.218 199 G C 1.730 176.553 174.900 -0.128 0.000 1.154 199 G CA 0.997 46.041 45.100 -0.093 0.000 0.767 199 G HN 0.283 nan 8.290 nan 0.000 0.552 200 S N 0.453 116.011 115.700 -0.237 0.000 2.368 200 S HA -0.005 4.466 4.470 0.002 0.000 0.224 200 S C 2.284 176.593 174.600 -0.485 0.000 1.029 200 S CA 0.791 58.813 58.200 -0.297 0.000 0.988 200 S CB -0.187 62.806 63.200 -0.345 0.000 0.838 200 S HN 0.371 nan 8.310 nan 0.000 0.462 201 I N 1.652 121.789 120.570 -0.722 0.000 2.142 201 I HA -0.217 3.954 4.170 0.002 0.000 0.240 201 I C 2.692 178.714 176.117 -0.157 0.000 1.078 201 I CA 1.061 62.049 61.300 -0.518 0.000 1.343 201 I CB -0.333 37.411 38.000 -0.428 0.000 1.046 201 I HN 0.193 nan 8.210 nan 0.000 0.405 202 Q N 0.501 120.234 119.800 -0.112 0.000 2.096 202 Q HA -0.198 4.143 4.340 0.002 0.000 0.204 202 Q C 2.119 178.156 176.000 0.062 0.000 0.982 202 Q CA 1.411 57.208 55.803 -0.010 0.000 0.850 202 Q CB -0.396 28.336 28.738 -0.009 0.000 0.901 202 Q HN 0.512 nan 8.270 nan 0.000 0.422 203 E N -0.168 120.075 120.200 0.073 0.000 2.107 203 E HA -0.065 4.286 4.350 0.002 0.000 0.191 203 E C 2.161 178.893 176.600 0.219 0.000 0.982 203 E CA 0.581 57.100 56.400 0.199 0.000 0.809 203 E CB 0.038 29.866 29.700 0.214 0.000 0.756 203 E HN 0.145 nan 8.360 nan 0.000 0.459 204 V N 1.547 121.554 119.914 0.154 0.000 2.453 204 V HA -0.212 3.908 4.120 0.002 0.000 0.247 204 V C 2.189 178.408 176.094 0.208 0.000 1.048 204 V CA 1.525 63.941 62.300 0.194 0.000 1.049 204 V CB -0.347 31.623 31.823 0.246 0.000 0.672 204 V HN 0.184 nan 8.190 nan 0.000 0.457 205 K N -0.053 120.439 120.400 0.153 0.000 2.097 205 K HA -0.207 4.113 4.320 0.002 0.000 0.206 205 K C 2.360 179.045 176.600 0.142 0.000 1.049 205 K CA 1.537 57.904 56.287 0.134 0.000 0.933 205 K CB -0.218 32.341 32.500 0.098 0.000 0.717 205 K HN 0.308 nan 8.250 nan 0.000 0.442 206 R N 0.382 120.987 120.500 0.175 0.000 2.066 206 R HA -0.144 4.196 4.340 0.002 0.000 0.232 206 R C 2.145 178.564 176.300 0.198 0.000 1.131 206 R CA 1.322 57.547 56.100 0.210 0.000 0.955 206 R CB -0.354 30.132 30.300 0.311 0.000 0.851 206 R HN 0.141 nan 8.270 nan 0.000 0.432 207 F N 1.362 121.264 119.950 -0.081 0.000 2.063 207 F HA -0.270 4.258 4.527 0.002 0.000 0.298 207 F C 1.720 177.522 175.800 0.003 0.000 1.109 207 F CA 1.806 59.598 58.000 -0.347 0.000 1.212 207 F CB -0.399 38.292 39.000 -0.515 0.000 0.973 207 F HN 0.012 nan 8.300 nan 0.000 0.480 208 L N -0.663 120.600 121.223 0.067 0.000 2.017 208 L HA -0.253 4.088 4.340 0.002 0.000 0.208 208 L C 2.417 179.222 176.870 -0.108 0.000 1.073 208 L CA 1.986 56.812 54.840 -0.023 0.000 0.745 208 L CB -1.327 40.784 42.059 0.087 0.000 0.894 208 L HN 0.168 nan 8.230 nan 0.000 0.432 209 T N -0.941 113.578 114.554 -0.059 0.000 2.788 209 T HA -0.176 4.175 4.350 0.002 0.000 0.268 209 T C 1.441 176.055 174.700 -0.143 0.000 1.044 209 T CA 1.466 63.508 62.100 -0.097 0.000 1.139 209 T CB -0.240 68.644 68.868 0.028 0.000 0.867 209 T HN 0.295 nan 8.240 nan 0.000 0.454 210 D N 0.035 120.345 120.400 -0.150 0.000 2.104 210 D HA -0.077 4.564 4.640 0.002 0.000 0.194 210 D C 1.641 177.675 176.300 -0.444 0.000 0.994 210 D CA 0.992 54.828 54.000 -0.272 0.000 0.830 210 D CB -0.283 40.360 40.800 -0.262 0.000 0.959 210 D HN 0.562 nan 8.370 nan 0.000 0.452 211 W N 0.630 121.687 121.300 -0.405 0.000 2.518 211 W HA 0.132 4.793 4.660 0.002 0.000 0.273 211 W C 2.281 178.574 176.519 -0.376 0.000 1.247 211 W CA -0.035 57.031 57.345 -0.464 0.000 1.288 211 W CB -0.160 28.919 29.460 -0.635 0.000 1.107 211 W HN -0.074 nan 8.180 nan 0.000 0.586 212 I N 0.565 121.056 120.570 -0.132 0.000 2.226 212 I HA -0.285 3.886 4.170 0.002 0.000 0.245 212 I C 2.783 178.802 176.117 -0.164 0.000 1.100 212 I CA 1.814 63.004 61.300 -0.184 0.000 1.374 212 I CB -1.080 36.712 38.000 -0.347 0.000 1.057 212 I HN 0.141 nan 8.210 nan 0.000 0.413 213 E N 1.138 121.234 120.200 -0.174 0.000 2.077 213 E HA -0.213 4.138 4.350 0.002 0.000 0.193 213 E C 1.656 178.183 176.600 -0.121 0.000 0.989 213 E CA 1.081 57.407 56.400 -0.124 0.000 0.800 213 E CB -0.410 29.219 29.700 -0.118 0.000 0.746 213 E HN 0.320 nan 8.360 nan 0.000 0.452 217 P HA 0.155 nan 4.420 nan 0.000 0.275 217 P C 1.271 178.551 177.300 -0.033 0.000 1.228 217 P CA -0.552 62.520 63.100 -0.046 0.000 0.786 217 P CB 1.675 33.317 31.700 -0.096 0.000 0.927 218 V N -0.208 119.664 119.914 -0.071 0.000 2.951 218 V HA 0.071 4.192 4.120 0.002 0.000 0.255 218 V C 0.483 176.581 176.094 0.007 0.000 1.088 218 V CA 0.998 63.277 62.300 -0.034 0.000 1.109 218 V CB -1.722 30.106 31.823 0.008 0.000 0.724 218 V HN 0.665 nan 8.190 nan 0.000 0.471 222 V N 0.925 120.867 119.914 0.047 0.000 2.971 222 V HA 0.768 4.889 4.120 0.002 0.000 0.309 222 V C -0.484 175.564 176.094 -0.077 0.000 1.130 222 V CA -0.243 62.087 62.300 0.050 0.000 0.964 222 V CB 2.516 34.420 31.823 0.135 0.000 1.029 222 V HN 1.292 nan 8.190 nan 0.000 0.427 223 S N 6.235 121.945 115.700 0.016 0.000 2.508 223 S HA 0.785 5.256 4.470 0.002 0.000 0.284 223 S C -0.668 173.958 174.600 0.042 0.000 1.192 223 S CA -0.412 57.820 58.200 0.053 0.000 1.070 223 S CB 1.054 64.396 63.200 0.237 0.000 1.004 223 S HN 0.563 nan 8.310 nan 0.000 0.493 224 L N 4.089 125.316 121.223 0.006 0.000 2.354 224 L HA 0.608 4.949 4.340 0.002 0.000 0.264 224 L C -2.301 174.615 176.870 0.076 0.000 1.008 224 L CA -2.493 52.319 54.840 -0.046 0.000 0.819 224 L CB 2.403 44.222 42.059 -0.400 0.000 1.339 224 L HN 0.388 nan 8.230 nan 0.000 0.420 225 P HA 0.229 nan 4.420 nan 0.000 0.276 225 P C -2.487 174.894 177.300 0.135 0.000 1.252 225 P CA -1.636 61.539 63.100 0.125 0.000 0.802 225 P CB 0.541 32.318 31.700 0.127 0.000 1.035 226 P HA -0.077 nan 4.420 nan 0.000 0.222 226 P C 1.231 178.584 177.300 0.088 0.000 1.147 226 P CA 1.681 64.820 63.100 0.064 0.000 0.790 226 P CB -0.659 31.039 31.700 -0.003 0.000 0.780 227 T N -4.869 109.742 114.554 0.095 0.000 3.169 227 T HA 0.050 4.401 4.350 0.002 0.000 0.250 227 T C 0.354 175.119 174.700 0.108 0.000 1.111 227 T CA -0.537 61.608 62.100 0.076 0.000 1.010 227 T CB -1.256 67.644 68.868 0.053 0.000 0.984 227 T HN -0.129 nan 8.240 nan 0.000 0.537 228 F N 3.496 123.461 119.950 0.025 0.000 2.593 228 F HA 0.362 4.890 4.527 0.001 0.000 0.393 228 F C -0.090 175.732 175.800 0.037 0.000 1.037 228 F CA -0.419 57.604 58.000 0.037 0.000 1.195 228 F CB 0.006 39.031 39.000 0.041 0.000 1.034 228 F HN 0.037 nan 8.300 nan 0.000 0.552 229 S N 6.804 122.090 115.700 -0.690 0.000 2.542 229 S HA 0.730 5.201 4.470 0.002 0.000 0.293 229 S C -1.570 172.602 174.600 -0.714 0.000 1.089 229 S CA -0.536 57.300 58.200 -0.606 0.000 0.961 229 S CB 1.765 64.790 63.200 -0.291 0.000 1.062 229 S HN 0.570 nan 8.310 nan 0.000 0.483 230 F N 2.683 122.242 119.950 -0.652 0.000 2.604 230 F HA 0.520 5.047 4.527 0.002 0.000 0.316 230 F C -2.890 172.602 175.800 -0.513 0.000 1.136 230 F CA -1.580 56.136 58.000 -0.473 0.000 0.989 230 F CB 1.455 40.246 39.000 -0.349 0.000 1.258 230 F HN 0.355 nan 8.300 nan 0.000 0.451 231 P HA 0.292 nan 4.420 nan 0.000 0.272 231 P C -1.687 175.188 177.300 -0.709 0.000 1.240 231 P CA -0.122 62.125 63.100 -1.422 0.000 0.791 231 P CB 0.784 31.895 31.700 -0.982 0.000 0.978 232 E N 0.188 120.046 120.200 -0.571 0.000 2.343 232 E HA 0.096 4.447 4.350 0.002 0.000 0.286 232 E C -0.953 175.504 176.600 -0.239 0.000 0.915 232 E CA -0.432 55.781 56.400 -0.311 0.000 0.784 232 E CB 0.997 30.562 29.700 -0.226 0.000 1.251 232 E HN 0.211 nan 8.360 nan 0.000 0.407 233 E N 2.486 122.577 120.200 -0.182 0.000 1.842 233 E HA 0.123 4.474 4.350 0.002 0.000 0.278 233 E C -0.759 175.763 176.600 -0.130 0.000 1.171 233 E CA 0.205 56.517 56.400 -0.146 0.000 1.127 233 E CB 0.147 29.783 29.700 -0.106 0.000 1.100 233 E HN 0.485 nan 8.360 nan 0.000 0.456 234 S N 0.678 116.286 115.700 -0.154 0.000 2.685 234 S HA 0.369 4.840 4.470 0.002 0.000 0.282 234 S C 0.876 175.341 174.600 -0.225 0.000 1.159 234 S CA -0.855 57.262 58.200 -0.138 0.000 0.833 234 S CB 1.128 64.278 63.200 -0.084 0.000 1.151 234 S HN 0.085 nan 8.310 nan 0.000 0.485 235 N N 0.914 119.485 118.700 -0.213 0.000 2.104 235 N HA -0.112 4.629 4.740 0.002 0.000 0.190 235 N C 1.754 177.055 175.510 -0.348 0.000 1.024 235 N CA 1.532 54.366 53.050 -0.361 0.000 0.853 235 N CB -0.651 37.733 38.487 -0.172 0.000 1.008 235 N HN 0.691 nan 8.380 nan 0.000 0.424 236 R N 0.359 120.774 120.500 -0.142 0.000 2.070 236 R HA -0.072 4.269 4.340 0.002 0.000 0.233 236 R C 2.254 178.561 176.300 0.011 0.000 1.137 236 R CA 1.735 57.817 56.100 -0.029 0.000 0.945 236 R CB -0.653 29.706 30.300 0.099 0.000 0.845 236 R HN 0.222 nan 8.270 nan 0.000 0.430 237 G N 0.298 109.096 108.800 -0.003 0.000 2.418 237 G HA2 -0.260 3.701 3.960 0.002 0.000 0.217 237 G HA3 -0.260 3.701 3.960 0.002 0.000 0.217 237 G C 1.411 176.304 174.900 -0.012 0.000 1.158 237 G CA 0.647 45.770 45.100 0.038 0.000 0.771 237 G HN 0.304 nan 8.290 nan 0.000 0.545 238 R N -0.249 120.120 120.500 -0.218 0.000 2.066 238 R HA 0.069 4.410 4.340 0.002 0.000 0.232 238 R C 2.624 178.795 176.300 -0.215 0.000 1.131 238 R CA 1.132 57.037 56.100 -0.326 0.000 0.955 238 R CB -0.403 29.383 30.300 -0.857 0.000 0.851 238 R HN 0.373 nan 8.270 nan 0.000 0.432 239 I N 0.689 121.050 120.570 -0.347 0.000 2.226 239 I HA -0.295 3.876 4.170 0.002 0.000 0.245 239 I C 2.297 178.417 176.117 0.006 0.000 1.100 239 I CA 1.355 62.575 61.300 -0.132 0.000 1.374 239 I CB -0.228 37.636 38.000 -0.225 0.000 1.057 239 I HN 0.142 nan 8.210 nan 0.000 0.413 240 I N 0.296 120.874 120.570 0.015 0.000 2.127 240 I HA -0.339 3.832 4.170 0.002 0.000 0.241 240 I C 2.830 178.962 176.117 0.025 0.000 1.075 240 I CA 1.498 62.786 61.300 -0.020 0.000 1.334 240 I CB -0.450 37.590 38.000 0.067 0.000 1.040 240 I HN 0.232 nan 8.210 nan 0.000 0.405 241 R N 0.852 121.483 120.500 0.219 0.000 2.062 241 R HA -0.181 4.159 4.340 0.002 0.000 0.231 241 R C 1.593 178.021 176.300 0.214 0.000 1.136 241 R CA 2.100 58.370 56.100 0.284 0.000 0.948 241 R CB -0.099 30.397 30.300 0.327 0.000 0.845 241 R HN 0.280 nan 8.270 nan 0.000 0.430 242 D N -1.121 119.416 120.400 0.228 0.000 2.333 242 D HA 0.028 4.669 4.640 0.002 0.000 0.208 242 D C 1.266 177.682 176.300 0.193 0.000 0.984 242 D CA 0.616 54.768 54.000 0.253 0.000 0.873 242 D CB 0.422 41.477 40.800 0.426 0.000 0.935 242 D HN 0.313 nan 8.370 nan 0.000 0.521 243 C N -0.873 118.527 119.300 0.166 0.000 2.646 243 C HA 0.289 4.750 4.460 0.002 0.000 0.428 243 C C 2.407 177.424 174.990 0.045 0.000 1.492 243 C CA -0.482 58.610 59.018 0.124 0.000 2.538 243 C CB -0.462 27.384 27.740 0.178 0.000 2.609 243 C HN 0.201 nan 8.230 nan 0.000 0.594 244 L N 1.038 122.243 121.223 -0.030 0.000 2.044 244 L HA 0.041 4.382 4.340 0.002 0.000 0.205 244 L C 2.299 179.044 176.870 -0.208 0.000 1.075 244 L CA 1.528 56.275 54.840 -0.155 0.000 0.747 244 L CB -0.335 41.530 42.059 -0.324 0.000 0.903 244 L HN 0.344 nan 8.230 nan 0.000 0.435 245 L N -0.045 121.049 121.223 -0.215 0.000 2.027 245 L HA -0.113 4.228 4.340 0.002 0.000 0.206 245 L C -0.264 176.578 176.870 -0.047 0.000 1.074 245 L CA 1.113 55.833 54.840 -0.200 0.000 0.745 245 L CB -1.972 39.898 42.059 -0.315 0.000 0.898 245 L HN 0.260 nan 8.230 nan 0.000 0.433 246 P HA -0.137 nan 4.420 nan 0.000 0.215 246 P C 1.995 179.323 177.300 0.046 0.000 1.157 246 P CA 1.215 64.351 63.100 0.060 0.000 0.868 246 P CB 0.004 31.752 31.700 0.079 0.000 0.788 247 V N 0.304 120.249 119.914 0.052 0.000 2.343 247 V HA -0.267 3.854 4.120 0.002 0.000 0.247 247 V C 2.559 178.729 176.094 0.127 0.000 1.051 247 V CA 2.322 64.691 62.300 0.114 0.000 1.036 247 V CB -1.752 30.129 31.823 0.097 0.000 0.654 247 V HN 0.104 nan 8.190 nan 0.000 0.451 248 A N -0.470 122.360 122.820 0.017 0.000 1.933 248 A HA -0.286 4.035 4.320 0.002 0.000 0.218 248 A C 2.294 179.870 177.584 -0.014 0.000 1.175 248 A CA 2.064 54.091 52.037 -0.017 0.000 0.628 248 A CB -0.498 18.430 19.000 -0.119 0.000 0.814 248 A HN 0.664 nan 8.150 nan 0.000 0.444 249 E N -0.194 119.995 120.200 -0.019 0.000 2.072 249 E HA -0.227 4.123 4.350 0.002 0.000 0.191 249 E C 2.058 178.644 176.600 -0.022 0.000 0.985 249 E CA 1.410 57.799 56.400 -0.018 0.000 0.801 249 E CB -0.156 29.554 29.700 0.016 0.000 0.750 249 E HN 0.601 nan 8.360 nan 0.000 0.452 250 K N -0.530 119.857 120.400 -0.021 0.000 2.032 250 K HA -0.200 4.121 4.320 0.002 0.000 0.209 250 K C 1.613 178.089 176.600 -0.207 0.000 1.048 250 K CA 1.959 58.176 56.287 -0.116 0.000 0.927 250 K CB -0.113 32.305 32.500 -0.138 0.000 0.712 250 K HN 0.272 nan 8.250 nan 0.000 0.441 251 H N -0.818 118.234 119.070 -0.029 0.000 2.539 251 H HA 0.117 4.674 4.556 0.001 0.000 0.269 251 H C -0.005 175.296 175.328 -0.045 0.000 0.980 251 H CA 0.386 56.415 56.048 -0.031 0.000 1.152 251 H CB 0.327 30.073 29.762 -0.026 0.000 1.407 251 H HN 0.288 nan 8.280 nan 0.000 0.564 252 N N 0.630 119.342 118.700 0.020 0.000 2.740 252 N HA -0.186 4.555 4.740 0.002 0.000 0.248 252 N C -1.276 174.203 175.510 -0.051 0.000 1.062 252 N CA 0.293 53.320 53.050 -0.039 0.000 0.704 252 N CB -1.475 36.980 38.487 -0.052 0.000 0.968 252 N HN 0.403 nan 8.380 nan 0.000 0.547 253 I N 0.550 121.105 120.570 -0.025 0.000 2.339 253 I HA 0.378 4.549 4.170 0.002 0.000 0.290 253 I C -1.821 174.265 176.117 -0.052 0.000 0.994 253 I CA -2.086 59.200 61.300 -0.023 0.000 1.191 253 I CB 1.540 39.548 38.000 0.014 0.000 1.343 253 I HN -0.007 nan 8.210 nan 0.000 0.458 254 P HA -0.008 nan 4.420 nan 0.000 0.270 254 P C -0.913 176.447 177.300 0.099 0.000 1.223 254 P CA -0.079 62.995 63.100 -0.043 0.000 0.785 254 P CB 0.396 32.114 31.700 0.029 0.000 0.923 255 F N 2.071 121.919 119.950 -0.170 0.000 2.361 255 F HA 0.632 5.160 4.527 0.002 0.000 0.364 255 F C -0.167 175.623 175.800 -0.016 0.000 1.117 255 F CA -1.351 56.599 58.000 -0.084 0.000 1.071 255 F CB 0.090 39.005 39.000 -0.143 0.000 1.188 255 F HN 0.336 nan 8.300 nan 0.000 0.464 260 G N 3.447 112.354 108.800 0.178 0.000 2.227 260 G HA2 -0.125 3.836 3.960 0.002 0.000 0.168 260 G HA3 -0.125 3.836 3.960 0.002 0.000 0.168 260 G C -0.367 174.537 174.900 0.007 0.000 1.006 260 G CA 0.010 45.156 45.100 0.077 0.000 0.684 260 G HN 0.642 nan 8.290 nan 0.000 0.489 261 V N 1.347 121.320 119.914 0.098 0.000 2.530 261 V HA 0.670 4.791 4.120 0.002 0.000 0.282 261 V C 0.419 176.552 176.094 0.064 0.000 1.048 261 V CA 0.103 62.428 62.300 0.043 0.000 0.997 261 V CB 1.369 33.325 31.823 0.222 0.000 0.987 261 V HN 0.331 nan 8.190 nan 0.000 0.477 262 K N 6.719 127.134 120.400 0.026 0.000 2.404 262 K HA 0.397 4.718 4.320 0.002 0.000 0.257 262 K C -0.382 176.296 176.600 0.131 0.000 1.026 262 K CA -0.707 55.627 56.287 0.077 0.000 0.951 262 K CB 0.524 33.065 32.500 0.069 0.000 1.203 262 K HN 0.553 nan 8.250 nan 0.000 0.446 263 K N 3.198 123.678 120.400 0.132 0.000 2.350 263 K HA 0.110 4.431 4.320 0.002 0.000 0.279 263 K C -0.074 176.602 176.600 0.127 0.000 1.027 263 K CA -0.121 56.252 56.287 0.144 0.000 0.969 263 K CB 0.707 33.285 32.500 0.130 0.000 0.954 263 K HN 0.588 nan 8.250 nan 0.000 0.474 264 R N 0.517 121.099 120.500 0.136 0.000 3.264 264 R HA -0.135 4.206 4.340 0.002 0.000 0.251 264 R C 1.033 177.396 176.300 0.105 0.000 0.971 264 R CA 0.804 56.974 56.100 0.117 0.000 0.658 264 R CB -2.802 27.553 30.300 0.091 0.000 1.095 264 R HN 0.661 nan 8.270 nan 0.000 0.443 265 V N -2.951 117.028 119.914 0.108 0.000 2.809 265 V HA -0.056 4.065 4.120 0.002 0.000 0.256 265 V C 1.107 177.238 176.094 0.061 0.000 1.080 265 V CA 1.774 64.105 62.300 0.052 0.000 1.102 265 V CB -0.279 31.534 31.823 -0.016 0.000 0.705 265 V HN 0.561 nan 8.190 nan 0.000 0.475 266 H N 0.480 119.549 119.070 -0.002 0.000 2.541 266 H HA 0.395 4.952 4.556 0.002 0.000 0.246 266 H C -2.127 173.230 175.328 0.049 0.000 1.341 266 H CA -2.081 53.970 56.048 0.005 0.000 1.469 266 H CB 1.827 31.581 29.762 -0.014 0.000 1.472 266 H HN 0.163 nan 8.280 nan 0.000 0.503 267 P HA -0.211 nan 4.420 nan 0.000 0.216 267 P C 1.438 178.809 177.300 0.118 0.000 1.153 267 P CA 1.736 64.916 63.100 0.134 0.000 0.858 267 P CB 0.216 31.979 31.700 0.106 0.000 0.789 268 A N -0.755 122.163 122.820 0.164 0.000 2.024 268 A HA -0.152 4.169 4.320 0.002 0.000 0.220 268 A C 2.036 179.734 177.584 0.190 0.000 1.164 268 A CA 1.288 53.419 52.037 0.155 0.000 0.643 268 A CB -1.579 17.533 19.000 0.187 0.000 0.806 268 A HN 0.178 nan 8.150 nan 0.000 0.451 269 L N -1.267 119.946 121.223 -0.017 0.000 2.599 269 L HA 0.158 4.499 4.340 0.002 0.000 0.230 269 L C 1.824 178.868 176.870 0.290 0.000 1.141 269 L CA 0.234 55.131 54.840 0.096 0.000 0.877 269 L CB -0.948 41.021 42.059 -0.152 0.000 1.009 269 L HN 0.639 nan 8.230 nan 0.000 0.447 270 G N 0.887 109.781 108.800 0.156 0.000 2.583 270 G HA2 -0.400 3.561 3.960 0.002 0.000 0.292 270 G HA3 -0.400 3.561 3.960 0.002 0.000 0.292 270 G C 0.526 175.456 174.900 0.050 0.000 1.203 270 G CA 0.425 45.552 45.100 0.044 0.000 0.987 270 G HN 0.276 nan 8.290 nan 0.000 0.554 271 D N 1.191 121.594 120.400 0.006 0.000 2.311 271 D HA 0.126 4.767 4.640 0.002 0.000 0.212 271 D C 2.472 178.647 176.300 -0.208 0.000 0.972 271 D CA 1.610 55.513 54.000 -0.162 0.000 0.887 271 D CB -0.518 40.104 40.800 -0.297 0.000 0.915 271 D HN 0.830 nan 8.370 nan 0.000 0.497 272 A N 0.151 123.016 122.820 0.076 0.000 2.238 272 A HA 0.274 4.595 4.320 0.002 0.000 0.208 272 A C 1.986 179.678 177.584 0.180 0.000 1.177 272 A CA 0.754 52.920 52.037 0.214 0.000 0.804 272 A CB -0.112 19.022 19.000 0.224 0.000 0.823 272 A HN 0.220 nan 8.150 nan 0.000 0.482 273 G N -0.713 108.176 108.800 0.148 0.000 3.189 273 G HA2 0.232 4.193 3.960 0.002 0.000 0.225 273 G HA3 0.232 4.193 3.960 0.002 0.000 0.225 273 G C -0.393 174.617 174.900 0.184 0.000 1.159 273 G CA -0.163 45.024 45.100 0.146 0.000 0.763 273 G HN 0.316 nan 8.290 nan 0.000 0.549 274 D N -0.018 120.533 120.400 0.252 0.000 2.225 274 D HA 0.492 5.133 4.640 0.002 0.000 0.249 274 D C -0.734 175.707 176.300 0.236 0.000 1.052 274 D CA -0.333 53.824 54.000 0.262 0.000 0.909 274 D CB 2.063 43.096 40.800 0.388 0.000 1.186 274 D HN -0.026 nan 8.370 nan 0.000 0.431 275 F N 1.093 121.012 119.950 -0.052 0.000 2.697 275 F HA 0.650 5.178 4.527 0.002 0.000 0.386 275 F C -0.895 174.779 175.800 -0.210 0.000 1.154 275 F CA -1.289 56.593 58.000 -0.196 0.000 1.108 275 F CB 1.125 40.035 39.000 -0.151 0.000 1.429 275 F HN 0.084 nan 8.300 nan 0.000 0.509 276 V N 0.627 119.875 119.914 -1.109 0.000 3.007 276 V HA 0.922 5.043 4.120 0.002 0.000 0.311 276 V C -0.909 174.672 176.094 -0.855 0.000 1.120 276 V CA 0.022 61.843 62.300 -0.799 0.000 0.980 276 V CB 1.709 33.130 31.823 -0.669 0.000 1.033 276 V HN 1.102 nan 8.190 nan 0.000 0.429 277 G N 3.040 111.584 108.800 -0.426 0.000 2.696 277 G HA2 0.452 4.413 3.960 0.002 0.000 0.295 277 G HA3 0.452 4.413 3.960 0.002 0.000 0.295 277 G C -1.556 173.246 174.900 -0.163 0.000 1.398 277 G CA -0.871 44.054 45.100 -0.293 0.000 0.920 277 G HN 0.866 nan 8.290 nan 0.000 0.492 278 K N 0.414 120.741 120.400 -0.122 0.000 2.412 278 K HA 0.524 4.845 4.320 0.002 0.000 0.281 278 K C 0.415 176.999 176.600 -0.027 0.000 1.027 278 K CA -0.123 56.126 56.287 -0.064 0.000 0.989 278 K CB 0.699 33.168 32.500 -0.053 0.000 0.935 278 K HN 0.615 nan 8.250 nan 0.000 0.475 279 A N 2.830 125.652 122.820 0.002 0.000 2.282 279 A HA 0.308 4.629 4.320 0.002 0.000 0.319 279 A C -0.038 177.565 177.584 0.031 0.000 1.121 279 A CA -0.542 51.517 52.037 0.037 0.000 0.836 279 A CB 1.368 20.415 19.000 0.078 0.000 1.146 279 A HN 0.788 nan 8.150 nan 0.000 0.494 283 G N 1.253 110.053 108.800 -0.001 0.000 2.418 283 G HA2 -0.144 3.817 3.960 0.002 0.000 0.217 283 G HA3 -0.144 3.817 3.960 0.002 0.000 0.217 283 G C 1.594 176.540 174.900 0.076 0.000 1.158 283 G CA 1.539 46.633 45.100 -0.009 0.000 0.771 283 G HN 0.258 nan 8.290 nan 0.000 0.545 284 V N 0.553 120.502 119.914 0.059 0.000 2.379 284 V HA -0.123 3.998 4.120 0.002 0.000 0.245 284 V C 2.527 178.518 176.094 -0.173 0.000 1.044 284 V CA 2.058 64.320 62.300 -0.063 0.000 1.036 284 V CB -0.297 31.502 31.823 -0.041 0.000 0.664 284 V HN 0.547 nan 8.190 nan 0.000 0.453 285 E N -0.179 119.976 120.200 -0.076 0.000 2.038 285 E HA -0.316 4.035 4.350 0.002 0.000 0.195 285 E C 2.356 178.868 176.600 -0.146 0.000 1.000 285 E CA 1.653 57.992 56.400 -0.102 0.000 0.803 285 E CB -0.284 29.446 29.700 0.050 0.000 0.750 285 E HN 0.719 nan 8.360 nan 0.000 0.448 286 H N 0.861 119.888 119.070 -0.071 0.000 2.319 286 H HA -0.142 4.415 4.556 0.002 0.000 0.299 286 H C 2.356 177.689 175.328 0.009 0.000 1.092 286 H CA 1.756 57.813 56.048 0.016 0.000 1.302 286 H CB -0.322 29.520 29.762 0.133 0.000 1.373 286 H HN 0.215 nan 8.280 nan 0.000 0.497 287 L N 0.224 121.514 121.223 0.111 0.000 1.989 287 L HA -0.246 4.095 4.340 0.002 0.000 0.211 287 L C 3.088 179.782 176.870 -0.294 0.000 1.071 287 L CA 1.207 55.979 54.840 -0.113 0.000 0.749 287 L CB -0.497 41.208 42.059 -0.590 0.000 0.890 287 L HN 0.226 nan 8.230 nan 0.000 0.431 288 L N -0.787 120.066 121.223 -0.616 0.000 2.012 288 L HA -0.263 4.078 4.340 0.002 0.000 0.210 288 L C 2.825 179.400 176.870 -0.492 0.000 1.073 288 L CA 1.468 55.913 54.840 -0.658 0.000 0.748 288 L CB -0.487 40.890 42.059 -1.137 0.000 0.891 288 L HN 0.264 nan 8.230 nan 0.000 0.431 289 R N -0.197 119.971 120.500 -0.553 0.000 2.073 289 R HA -0.110 4.231 4.340 0.002 0.000 0.229 289 R C 1.909 178.145 176.300 -0.107 0.000 1.120 289 R CA 1.074 57.064 56.100 -0.184 0.000 0.967 289 R CB 0.145 30.406 30.300 -0.066 0.000 0.862 289 R HN 0.267 nan 8.270 nan 0.000 0.436 290 E N -0.457 119.631 120.200 -0.187 0.000 2.442 290 E HA -0.051 4.300 4.350 0.002 0.000 0.195 290 E C -0.289 176.017 176.600 -0.490 0.000 1.030 290 E CA 0.500 56.706 56.400 -0.324 0.000 0.869 290 E CB 0.452 29.875 29.700 -0.463 0.000 0.857 290 E HN 0.404 nan 8.360 nan 0.000 0.505 291 Y N 0.946 121.289 120.300 0.072 0.000 2.638 291 Y HA 0.224 4.775 4.550 0.001 0.000 0.367 291 Y C -1.597 174.417 175.900 0.191 0.000 1.001 291 Y CA -2.139 56.062 58.100 0.170 0.000 1.133 291 Y CB 1.058 39.702 38.460 0.306 0.000 1.199 291 Y HN -0.042 nan 8.280 nan 0.000 0.642 292 P HA -0.101 nan 4.420 nan 0.000 0.226 292 P C 0.340 177.728 177.300 0.147 0.000 1.153 292 P CA 1.283 64.483 63.100 0.168 0.000 0.777 292 P CB 0.556 32.322 31.700 0.110 0.000 0.794 293 N N -0.154 118.623 118.700 0.128 0.000 2.270 293 N HA 0.053 4.794 4.740 0.002 0.000 0.198 293 N C -0.047 175.485 175.510 0.037 0.000 1.117 293 N CA 0.176 53.269 53.050 0.071 0.000 0.845 293 N CB -0.238 38.282 38.487 0.055 0.000 0.980 293 N HN 0.253 nan 8.380 nan 0.000 0.486 294 N N 0.312 119.050 118.700 0.064 0.000 2.405 294 N HA 0.241 4.982 4.740 0.002 0.000 0.299 294 N C -0.552 174.794 175.510 -0.272 0.000 1.075 294 N CA -0.388 52.567 53.050 -0.158 0.000 0.884 294 N CB 1.776 40.105 38.487 -0.263 0.000 1.194 294 N HN -0.153 nan 8.380 nan 0.000 0.491 295 K N 1.371 121.522 120.400 -0.415 0.000 2.130 295 K HA 0.438 4.759 4.320 0.002 0.000 0.268 295 K C -1.086 175.259 176.600 -0.424 0.000 0.983 295 K CA -0.325 55.782 56.287 -0.299 0.000 0.893 295 K CB 0.964 33.149 32.500 -0.524 0.000 1.066 295 K HN 0.363 nan 8.250 nan 0.000 0.450 296 F N 2.429 122.557 119.950 0.298 0.000 2.507 296 F HA 0.391 4.918 4.527 0.001 0.000 0.325 296 F C -0.246 175.645 175.800 0.152 0.000 1.116 296 F CA -0.895 57.209 58.000 0.173 0.000 0.930 296 F CB 1.098 40.130 39.000 0.053 0.000 1.146 296 F HN 0.113 nan 8.300 nan 0.000 0.447 297 L N 4.068 125.386 121.223 0.159 0.000 2.282 297 L HA 0.759 5.100 4.340 0.002 0.000 0.288 297 L C -0.863 176.021 176.870 0.023 0.000 1.033 297 L CA -0.764 54.094 54.840 0.031 0.000 0.807 297 L CB 1.642 43.608 42.059 -0.156 0.000 1.209 297 L HN 0.361 nan 8.230 nan 0.000 0.423 298 V N 2.331 122.239 119.914 -0.009 0.000 2.686 298 V HA 0.578 4.699 4.120 0.002 0.000 0.306 298 V C -0.189 175.610 176.094 -0.491 0.000 1.065 298 V CA -0.359 61.813 62.300 -0.212 0.000 0.894 298 V CB 2.241 33.966 31.823 -0.163 0.000 1.004 298 V HN 0.805 nan 8.190 nan 0.000 0.424 302 S N 0.220 115.897 115.700 -0.038 0.000 2.537 302 S HA 0.304 4.775 4.470 0.002 0.000 0.275 302 S C 1.306 175.881 174.600 -0.043 0.000 1.272 302 S CA -0.203 57.949 58.200 -0.080 0.000 1.050 302 S CB 1.346 64.493 63.200 -0.089 0.000 0.961 302 S HN 0.334 nan 8.310 nan 0.000 0.496 303 R N 2.420 122.889 120.500 -0.053 0.000 2.127 303 R HA -0.093 4.248 4.340 0.002 0.000 0.238 303 R C 0.802 177.089 176.300 -0.021 0.000 1.134 303 R CA 1.792 57.875 56.100 -0.029 0.000 0.975 303 R CB -0.153 30.124 30.300 -0.037 0.000 0.865 303 R HN 0.663 nan 8.270 nan 0.000 0.447 304 E N -0.256 119.924 120.200 -0.033 0.000 2.482 304 E HA -0.036 4.315 4.350 0.002 0.000 0.196 304 E C 0.706 177.303 176.600 -0.004 0.000 1.047 304 E CA 0.672 57.060 56.400 -0.021 0.000 0.869 304 E CB 0.053 29.731 29.700 -0.035 0.000 0.836 304 E HN 0.466 nan 8.360 nan 0.000 0.520 305 N N -0.396 118.301 118.700 -0.006 0.000 2.353 305 N HA -0.022 4.719 4.740 0.002 0.000 0.185 305 N C 1.250 176.761 175.510 0.003 0.000 1.098 305 N CA -0.049 53.002 53.050 0.002 0.000 0.872 305 N CB 0.363 38.849 38.487 -0.002 0.000 0.970 305 N HN 0.005 nan 8.380 nan 0.000 0.467 306 Q N 0.035 119.841 119.800 0.009 0.000 2.083 306 Q HA -0.136 4.205 4.340 0.002 0.000 0.198 306 Q C 1.731 177.724 176.000 -0.012 0.000 0.969 306 Q CA 1.166 56.965 55.803 -0.007 0.000 0.838 306 Q CB -0.481 28.256 28.738 -0.002 0.000 0.900 306 Q HN 0.596 nan 8.270 nan 0.000 0.436 307 H N 1.765 120.805 119.070 -0.051 0.000 2.326 307 H HA -0.104 4.452 4.556 0.001 0.000 0.301 307 H C 1.773 177.073 175.328 -0.047 0.000 1.081 307 H CA 1.787 57.802 56.048 -0.055 0.000 1.334 307 H CB 0.384 30.119 29.762 -0.046 0.000 1.385 307 H HN 0.456 nan 8.280 nan 0.000 0.504 308 E N 0.503 120.673 120.200 -0.051 0.000 2.204 308 E HA -0.140 4.210 4.350 0.002 0.000 0.194 308 E C 2.391 178.929 176.600 -0.104 0.000 0.989 308 E CA 0.799 57.151 56.400 -0.080 0.000 0.824 308 E CB -0.408 29.308 29.700 0.026 0.000 0.756 308 E HN 0.344 nan 8.360 nan 0.000 0.477 309 L N 1.533 122.703 121.223 -0.089 0.000 2.056 309 L HA -0.138 4.203 4.340 0.002 0.000 0.207 309 L C 2.351 179.150 176.870 -0.119 0.000 1.078 309 L CA 1.252 56.042 54.840 -0.084 0.000 0.749 309 L CB -0.250 41.762 42.059 -0.079 0.000 0.901 309 L HN 0.032 nan 8.230 nan 0.000 0.433 310 V N -1.193 118.610 119.914 -0.185 0.000 2.332 310 V HA -0.294 3.827 4.120 0.002 0.000 0.248 310 V C 2.492 178.460 176.094 -0.210 0.000 1.055 310 V CA 1.739 63.907 62.300 -0.220 0.000 1.038 310 V CB -0.871 30.785 31.823 -0.280 0.000 0.651 310 V HN 0.353 nan 8.190 nan 0.000 0.450 311 V N -0.355 119.396 119.914 -0.272 0.000 2.343 311 V HA -0.248 3.873 4.120 0.002 0.000 0.247 311 V C 2.384 178.426 176.094 -0.088 0.000 1.051 311 V CA 2.048 64.232 62.300 -0.193 0.000 1.036 311 V CB -0.653 31.054 31.823 -0.193 0.000 0.654 311 V HN 0.485 nan 8.190 nan 0.000 0.451 312 L N 0.620 121.819 121.223 -0.040 0.000 2.131 312 L HA -0.071 4.270 4.340 0.002 0.000 0.210 312 L C 2.399 179.335 176.870 0.110 0.000 1.092 312 L CA 2.089 56.972 54.840 0.072 0.000 0.759 312 L CB -0.774 41.338 42.059 0.088 0.000 0.903 312 L HN 0.246 nan 8.230 nan 0.000 0.435 313 A N -0.688 122.148 122.820 0.027 0.000 1.968 313 A HA -0.165 4.156 4.320 0.002 0.000 0.217 313 A C 2.355 179.946 177.584 0.011 0.000 1.169 313 A CA 1.310 53.367 52.037 0.034 0.000 0.638 313 A CB -0.448 18.541 19.000 -0.018 0.000 0.812 313 A HN 0.461 nan 8.150 nan 0.000 0.446 314 R N -0.299 120.177 120.500 -0.040 0.000 2.152 314 R HA -0.074 4.267 4.340 0.002 0.000 0.232 314 R C 1.600 177.841 176.300 -0.097 0.000 1.117 314 R CA 1.236 57.300 56.100 -0.060 0.000 0.981 314 R CB -0.101 30.152 30.300 -0.079 0.000 0.870 314 R HN 0.298 nan 8.270 nan 0.000 0.451 315 K N -0.241 120.073 120.400 -0.143 0.000 2.186 315 K HA 0.060 4.381 4.320 0.002 0.000 0.202 315 K C -0.018 176.221 176.600 -0.601 0.000 1.052 315 K CA 0.767 56.809 56.287 -0.408 0.000 0.965 315 K CB 0.368 32.545 32.500 -0.539 0.000 0.746 315 K HN 0.029 nan 8.250 nan 0.000 0.457 316 F N 0.607 120.570 119.950 0.022 0.000 2.612 316 F HA 0.117 4.645 4.527 0.002 0.000 0.332 316 F C 1.059 176.909 175.800 0.083 0.000 1.167 316 F CA -0.812 57.220 58.000 0.053 0.000 0.970 316 F CB 1.759 40.792 39.000 0.055 0.000 1.234 316 F HN -0.151 nan 8.300 nan 0.000 0.453 317 S N 0.174 116.025 115.700 0.251 0.000 2.522 317 S HA -0.143 4.328 4.470 0.002 0.000 0.227 317 S C 1.306 176.090 174.600 0.306 0.000 0.986 317 S CA 0.824 59.155 58.200 0.218 0.000 0.929 317 S CB -0.386 62.909 63.200 0.157 0.000 0.769 317 S HN 0.694 nan 8.310 nan 0.000 0.529 318 N N 1.150 120.058 118.700 0.347 0.000 2.461 318 N HA 0.121 4.862 4.740 0.002 0.000 0.188 318 N C 0.249 176.073 175.510 0.524 0.000 1.134 318 N CA -0.150 53.142 53.050 0.404 0.000 0.878 318 N CB -0.371 38.314 38.487 0.330 0.000 0.972 318 N HN 0.452 nan 8.380 nan 0.000 0.456 322 F N 2.807 122.724 119.950 -0.055 0.000 2.596 322 F HA 0.958 5.486 4.527 0.001 0.000 0.311 322 F C 0.071 175.929 175.800 0.097 0.000 1.116 322 F CA -0.001 57.999 58.000 0.001 0.000 0.957 322 F CB 1.506 40.446 39.000 -0.100 0.000 1.250 322 F HN 1.339 nan 8.300 nan 0.000 0.444 323 G N 1.020 109.997 108.800 0.294 0.000 2.814 323 G HA2 -0.089 3.872 3.960 0.002 0.000 0.677 323 G HA3 -0.089 3.872 3.960 0.002 0.000 0.677 323 G C -1.364 173.603 174.900 0.112 0.000 1.429 323 G CA -0.660 44.634 45.100 0.324 0.000 0.868 323 G HN 1.308 nan 8.290 nan 0.000 0.553 324 C N 0.626 119.952 119.300 0.044 0.000 2.301 324 C HA 0.470 4.931 4.460 0.002 0.000 0.313 324 C C 0.137 175.205 174.990 0.131 0.000 1.121 324 C CA -0.666 58.396 59.018 0.074 0.000 1.507 324 C CB -0.341 27.425 27.740 0.044 0.000 1.975 324 C HN 0.661 nan 8.230 nan 0.000 0.425 325 W N 4.980 126.300 121.300 0.033 0.000 2.345 325 W HA 0.448 5.109 4.660 0.001 0.000 0.308 325 W C 0.578 177.237 176.519 0.234 0.000 1.273 325 W CA -0.036 57.404 57.345 0.158 0.000 1.243 325 W CB 0.077 29.638 29.460 0.168 0.000 1.260 325 W HN 0.873 nan 8.180 nan 0.000 0.509 326 W N 4.254 125.538 121.300 -0.027 0.000 2.324 326 W HA -0.396 4.265 4.660 0.001 0.000 0.296 326 W C 0.061 176.376 176.519 -0.340 0.000 1.827 326 W CA 1.125 58.258 57.345 -0.354 0.000 1.964 326 W CB -2.217 26.598 29.460 -1.075 0.000 0.933 326 W HN 0.253 nan 8.180 nan 0.000 0.454 330 N N 0.466 119.250 118.700 0.140 0.000 2.249 330 N HA 0.381 5.122 4.740 0.002 0.000 0.296 330 N C -2.035 173.535 175.510 0.101 0.000 1.051 330 N CA -1.113 52.019 53.050 0.136 0.000 0.815 330 N CB 2.493 41.051 38.487 0.118 0.000 1.487 330 N HN -0.064 nan 8.380 nan 0.000 0.475 331 P HA -0.218 nan 4.420 nan 0.000 0.218 331 P C 1.164 178.497 177.300 0.056 0.000 1.154 331 P CA 1.490 64.633 63.100 0.072 0.000 0.872 331 P CB 0.577 32.306 31.700 0.049 0.000 0.790 332 E N -0.452 119.776 120.200 0.046 0.000 2.110 332 E HA -0.155 4.196 4.350 0.002 0.000 0.193 332 E C 1.803 178.423 176.600 0.034 0.000 0.988 332 E CA 1.293 57.712 56.400 0.033 0.000 0.804 332 E CB -0.963 28.751 29.700 0.024 0.000 0.745 332 E HN 0.202 nan 8.360 nan 0.000 0.458 333 I N -0.271 120.324 120.570 0.041 0.000 2.400 333 I HA -0.111 4.060 4.170 0.002 0.000 0.248 333 I C 2.181 178.324 176.117 0.044 0.000 1.109 333 I CA 0.478 61.801 61.300 0.038 0.000 1.425 333 I CB -0.162 37.864 38.000 0.043 0.000 1.094 333 I HN 0.085 nan 8.210 nan 0.000 0.425 334 I N 1.190 121.795 120.570 0.058 0.000 2.194 334 I HA -0.358 3.813 4.170 0.002 0.000 0.246 334 I C 2.344 178.499 176.117 0.064 0.000 1.093 334 I CA 1.813 63.152 61.300 0.065 0.000 1.355 334 I CB -0.581 37.465 38.000 0.077 0.000 1.046 334 I HN 0.344 nan 8.210 nan 0.000 0.413 335 N N 0.897 119.631 118.700 0.058 0.000 2.058 335 N HA -0.185 4.556 4.740 0.002 0.000 0.191 335 N C 0.992 176.523 175.510 0.036 0.000 1.037 335 N CA 1.050 54.131 53.050 0.053 0.000 0.848 335 N CB -0.159 38.357 38.487 0.047 0.000 1.021 335 N HN 0.507 nan 8.380 nan 0.000 0.422 346 G N 2.097 110.939 108.800 0.070 0.000 2.596 346 G HA2 -0.450 3.510 3.960 0.002 0.000 0.304 346 G HA3 -0.450 3.510 3.960 0.002 0.000 0.304 346 G C 0.728 175.747 174.900 0.199 0.000 1.189 346 G CA 1.310 46.462 45.100 0.087 0.000 0.986 346 G HN 0.439 nan 8.290 nan 0.000 0.548 347 T N -1.944 112.681 114.554 0.118 0.000 3.145 347 T HA 0.488 4.839 4.350 0.002 0.000 0.255 347 T C 1.381 176.094 174.700 0.021 0.000 1.039 347 T CA 1.168 63.291 62.100 0.038 0.000 0.928 347 T CB 0.073 68.940 68.868 -0.001 0.000 1.029 347 T HN 1.644 nan 8.240 nan 0.000 0.554 348 S N 1.563 117.356 115.700 0.156 0.000 3.149 348 S HA 0.554 5.025 4.470 0.002 0.000 0.228 348 S C -0.186 174.537 174.600 0.207 0.000 1.393 348 S CA -1.101 57.173 58.200 0.123 0.000 1.224 348 S CB -1.467 61.794 63.200 0.102 0.000 1.112 348 S HN 0.643 nan 8.310 nan 0.000 0.502 349 F N -1.967 117.961 119.950 -0.037 0.000 2.779 349 F HA 0.711 5.238 4.527 0.001 0.000 0.316 349 F C -1.694 174.080 175.800 -0.043 0.000 1.164 349 F CA -1.870 56.099 58.000 -0.051 0.000 0.924 349 F CB 0.749 39.720 39.000 -0.050 0.000 1.348 349 F HN -0.037 nan 8.300 nan 0.000 0.467 350 I N 2.870 123.456 120.570 0.027 0.000 2.405 350 I HA 0.318 4.489 4.170 0.002 0.000 0.280 350 I C -1.772 174.377 176.117 0.052 0.000 1.027 350 I CA -1.921 59.336 61.300 -0.073 0.000 1.161 350 I CB 1.816 39.852 38.000 0.060 0.000 1.300 350 I HN 0.435 nan 8.210 nan 0.000 0.463 351 P HA -0.116 nan 4.420 nan 0.000 0.218 351 P C 0.234 177.618 177.300 0.140 0.000 1.149 351 P CA 1.212 64.373 63.100 0.101 0.000 0.817 351 P CB 0.381 32.017 31.700 -0.107 0.000 0.785 352 Q N -1.019 118.861 119.800 0.133 0.000 2.435 352 Q HA 0.353 4.694 4.340 0.002 0.000 0.282 352 Q C -1.133 175.050 176.000 0.305 0.000 1.020 352 Q CA -0.751 55.134 55.803 0.136 0.000 0.820 352 Q CB 1.274 30.022 28.738 0.017 0.000 1.436 352 Q HN 0.249 nan 8.270 nan 0.000 0.395 353 H N -0.917 118.224 119.070 0.118 0.000 2.977 353 H HA 0.546 5.103 4.556 0.002 0.000 0.350 353 H C -0.504 174.772 175.328 -0.088 0.000 1.238 353 H CA -0.172 55.969 56.048 0.155 0.000 1.124 353 H CB 1.384 31.287 29.762 0.234 0.000 1.866 353 H HN 0.648 nan 8.280 nan 0.000 0.550 354 S N -0.757 114.918 115.700 -0.043 0.000 2.475 354 S HA -0.044 4.427 4.470 0.002 0.000 0.224 354 S C 0.350 174.929 174.600 -0.035 0.000 1.042 354 S CA 0.641 58.679 58.200 -0.270 0.000 0.935 354 S CB -0.231 62.794 63.200 -0.292 0.000 0.801 354 S HN 0.727 nan 8.310 nan 0.000 0.509 355 D N 1.595 122.141 120.400 0.244 0.000 2.911 355 D HA -0.141 4.500 4.640 0.002 0.000 0.227 355 D C 0.195 176.591 176.300 0.160 0.000 1.164 355 D CA 0.918 55.101 54.000 0.305 0.000 0.782 355 D CB -1.451 39.651 40.800 0.502 0.000 1.094 355 D HN 0.754 nan 8.370 nan 0.000 0.425 356 A N 0.142 122.960 122.820 -0.003 0.000 2.548 356 A HA 0.135 4.456 4.320 0.002 0.000 0.247 356 A C 1.428 179.015 177.584 0.005 0.000 1.067 356 A CA 0.490 52.472 52.037 -0.091 0.000 0.757 356 A CB 0.426 19.356 19.000 -0.117 0.000 0.996 356 A HN 0.300 nan 8.150 nan 0.000 0.504 357 R N 1.541 122.023 120.500 -0.029 0.000 2.225 357 R HA 0.170 4.511 4.340 0.002 0.000 0.194 357 R C -0.466 175.859 176.300 0.041 0.000 0.957 357 R CA 0.402 56.547 56.100 0.075 0.000 1.042 357 R CB 0.450 30.852 30.300 0.170 0.000 1.004 357 R HN 0.540 nan 8.270 nan 0.000 0.509 358 V N 1.766 121.632 119.914 -0.080 0.000 2.495 358 V HA 0.040 4.161 4.120 0.002 0.000 0.298 358 V C 0.947 177.041 176.094 0.001 0.000 1.031 358 V CA -0.415 61.873 62.300 -0.020 0.000 0.871 358 V CB 1.910 33.677 31.823 -0.092 0.000 0.988 358 V HN 0.063 nan 8.190 nan 0.000 0.432 359 L N 4.421 125.712 121.223 0.113 0.000 1.978 359 L HA -0.190 4.151 4.340 0.002 0.000 0.218 359 L C 2.177 179.085 176.870 0.063 0.000 1.075 359 L CA 2.264 57.172 54.840 0.113 0.000 0.767 359 L CB -0.449 41.716 42.059 0.175 0.000 0.890 359 L HN 0.810 nan 8.230 nan 0.000 0.434 360 E N -0.669 119.589 120.200 0.097 0.000 2.333 360 E HA -0.219 4.132 4.350 0.002 0.000 0.198 360 E C 2.147 178.747 176.600 0.001 0.000 1.007 360 E CA 0.935 57.387 56.400 0.087 0.000 0.845 360 E CB -0.242 29.555 29.700 0.162 0.000 0.766 360 E HN 0.638 nan 8.360 nan 0.000 0.507 361 Q N -0.003 119.749 119.800 -0.080 0.000 2.234 361 Q HA -0.158 4.183 4.340 0.002 0.000 0.206 361 Q C 1.977 177.741 176.000 -0.394 0.000 0.980 361 Q CA 0.837 56.484 55.803 -0.260 0.000 0.869 361 Q CB -0.203 28.297 28.738 -0.397 0.000 0.912 361 Q HN 0.379 nan 8.270 nan 0.000 0.436 362 L N 0.229 121.341 121.223 -0.185 0.000 2.129 362 L HA -0.253 4.088 4.340 0.002 0.000 0.212 362 L C 2.204 179.017 176.870 -0.095 0.000 1.087 362 L CA 1.074 55.881 54.840 -0.055 0.000 0.757 362 L CB -0.478 41.619 42.059 0.063 0.000 0.896 362 L HN 0.306 nan 8.230 nan 0.000 0.434 363 I N -0.944 119.527 120.570 -0.166 0.000 2.163 363 I HA -0.328 3.842 4.170 0.002 0.000 0.240 363 I C 2.641 178.530 176.117 -0.380 0.000 1.081 363 I CA 1.681 62.796 61.300 -0.309 0.000 1.353 363 I CB -0.472 37.442 38.000 -0.143 0.000 1.054 363 I HN 0.287 nan 8.210 nan 0.000 0.407 364 Y N 1.412 121.526 120.300 -0.310 0.000 2.286 364 Y HA -0.007 4.543 4.550 0.001 0.000 0.293 364 Y C 2.262 177.842 175.900 -0.533 0.000 1.124 364 Y CA 0.718 58.535 58.100 -0.471 0.000 1.178 364 Y CB -0.668 37.467 38.460 -0.541 0.000 1.010 364 Y HN -0.129 nan 8.280 nan 0.000 0.536 365 K N 0.297 120.098 120.400 -0.998 0.000 2.063 365 K HA -0.200 4.121 4.320 0.002 0.000 0.208 365 K C 1.756 177.990 176.600 -0.610 0.000 1.048 365 K CA 2.080 57.837 56.287 -0.883 0.000 0.928 365 K CB -0.902 31.000 32.500 -0.997 0.000 0.713 365 K HN 0.546 nan 8.250 nan 0.000 0.442 366 W N 0.428 121.623 121.300 -0.176 0.000 2.453 366 W HA -0.076 4.585 4.660 0.001 0.000 0.289 366 W C 2.416 179.025 176.519 0.150 0.000 1.215 366 W CA 0.448 57.785 57.345 -0.013 0.000 1.297 366 W CB -0.350 29.078 29.460 -0.054 0.000 1.113 366 W HN 0.200 nan 8.180 nan 0.000 0.551 367 H N -1.098 118.107 119.070 0.225 0.000 2.293 367 H HA -0.134 4.423 4.556 0.002 0.000 0.300 367 H C 1.925 177.438 175.328 0.307 0.000 1.082 367 H CA 1.816 58.006 56.048 0.236 0.000 1.308 367 H CB -1.112 28.782 29.762 0.220 0.000 1.375 367 H HN 0.364 nan 8.280 nan 0.000 0.495 368 H N -0.366 118.858 119.070 0.257 0.000 2.319 368 H HA -0.082 4.475 4.556 0.002 0.000 0.299 368 H C 2.260 177.678 175.328 0.151 0.000 1.092 368 H CA 1.139 57.300 56.048 0.188 0.000 1.302 368 H CB 0.299 30.182 29.762 0.202 0.000 1.373 368 H HN 0.214 nan 8.280 nan 0.000 0.497 369 S N 0.394 116.246 115.700 0.253 0.000 2.377 369 S HA -0.063 4.408 4.470 0.002 0.000 0.223 369 S C 1.919 176.703 174.600 0.307 0.000 1.030 369 S CA 0.635 58.954 58.200 0.199 0.000 0.970 369 S CB 0.062 63.292 63.200 0.049 0.000 0.830 369 S HN 0.331 nan 8.310 nan 0.000 0.473 370 K N 1.493 122.121 120.400 0.381 0.000 2.097 370 K HA -0.097 4.224 4.320 0.002 0.000 0.206 370 K C 2.601 179.353 176.600 0.253 0.000 1.049 370 K CA 1.517 58.023 56.287 0.365 0.000 0.933 370 K CB -0.304 32.349 32.500 0.255 0.000 0.717 370 K HN 0.456 nan 8.250 nan 0.000 0.442 371 S N 1.156 116.983 115.700 0.211 0.000 2.368 371 S HA -0.137 4.334 4.470 0.002 0.000 0.225 371 S C 2.030 176.717 174.600 0.144 0.000 1.030 371 S CA 0.943 59.233 58.200 0.150 0.000 0.999 371 S CB -0.448 62.826 63.200 0.124 0.000 0.844 371 S HN 0.211 nan 8.310 nan 0.000 0.459 372 I N 1.385 122.048 120.570 0.155 0.000 2.142 372 I HA -0.130 4.041 4.170 0.002 0.000 0.240 372 I C 2.467 178.678 176.117 0.156 0.000 1.078 372 I CA 1.509 62.890 61.300 0.135 0.000 1.343 372 I CB -0.469 37.606 38.000 0.125 0.000 1.046 372 I HN 0.293 nan 8.210 nan 0.000 0.405 373 I N 0.927 121.623 120.570 0.210 0.000 2.208 373 I HA -0.306 3.864 4.170 0.002 0.000 0.245 373 I C 2.817 179.068 176.117 0.224 0.000 1.097 373 I CA 1.356 62.798 61.300 0.235 0.000 1.363 373 I CB -0.554 37.653 38.000 0.345 0.000 1.051 373 I HN 0.204 nan 8.210 nan 0.000 0.413 374 A N 0.498 123.453 122.820 0.225 0.000 1.908 374 A HA -0.283 4.038 4.320 0.002 0.000 0.218 374 A C 2.241 179.917 177.584 0.153 0.000 1.181 374 A CA 2.197 54.346 52.037 0.187 0.000 0.627 374 A CB -0.561 18.527 19.000 0.146 0.000 0.818 374 A HN 0.417 nan 8.150 nan 0.000 0.445 375 E N -0.058 120.218 120.200 0.128 0.000 2.106 375 E HA -0.099 4.252 4.350 0.002 0.000 0.192 375 E C 1.826 178.482 176.600 0.094 0.000 0.984 375 E CA 1.453 57.915 56.400 0.102 0.000 0.806 375 E CB -0.434 29.317 29.700 0.084 0.000 0.750 375 E HN 0.261 nan 8.360 nan 0.000 0.458 376 V N 0.754 120.726 119.914 0.096 0.000 2.295 376 V HA -0.264 3.857 4.120 0.002 0.000 0.246 376 V C 2.532 178.655 176.094 0.047 0.000 1.049 376 V CA 1.828 64.172 62.300 0.073 0.000 1.024 376 V CB -0.578 31.297 31.823 0.087 0.000 0.648 376 V HN 0.296 nan 8.190 nan 0.000 0.447 377 L N -0.697 120.566 121.223 0.066 0.000 2.042 377 L HA -0.224 4.117 4.340 0.002 0.000 0.210 377 L C 2.369 179.289 176.870 0.082 0.000 1.076 377 L CA 1.750 56.589 54.840 -0.002 0.000 0.749 377 L CB -0.512 41.632 42.059 0.140 0.000 0.893 377 L HN 0.279 nan 8.230 nan 0.000 0.432 378 I N -0.460 120.218 120.570 0.180 0.000 2.208 378 I HA -0.318 3.853 4.170 0.002 0.000 0.245 378 I C 2.155 178.362 176.117 0.150 0.000 1.097 378 I CA 1.249 62.675 61.300 0.210 0.000 1.363 378 I CB -0.396 37.693 38.000 0.149 0.000 1.051 378 I HN 0.261 nan 8.210 nan 0.000 0.413 379 D N 0.850 121.303 120.400 0.088 0.000 2.104 379 D HA -0.173 4.468 4.640 0.002 0.000 0.194 379 D C 2.195 178.521 176.300 0.043 0.000 0.994 379 D CA 1.354 55.391 54.000 0.061 0.000 0.830 379 D CB -0.050 40.775 40.800 0.041 0.000 0.959 379 D HN 0.103 nan 8.370 nan 0.000 0.452 380 K N -0.457 119.933 120.400 -0.016 0.000 2.103 380 K HA -0.047 4.274 4.320 0.002 0.000 0.204 380 K C 2.017 178.594 176.600 -0.039 0.000 1.052 380 K CA 0.565 56.808 56.287 -0.074 0.000 0.945 380 K CB -0.488 31.910 32.500 -0.170 0.000 0.722 380 K HN 0.206 nan 8.250 nan 0.000 0.443 381 Y N 0.986 121.329 120.300 0.072 0.000 2.163 381 Y HA -0.188 4.363 4.550 0.001 0.000 0.288 381 Y C 2.109 178.062 175.900 0.088 0.000 1.136 381 Y CA 1.399 59.552 58.100 0.089 0.000 1.147 381 Y CB -0.761 37.756 38.460 0.095 0.000 0.987 381 Y HN 0.159 nan 8.280 nan 0.000 0.509 382 D N -0.154 120.389 120.400 0.239 0.000 2.149 382 D HA -0.176 4.465 4.640 0.002 0.000 0.198 382 D C 1.552 177.926 176.300 0.123 0.000 0.990 382 D CA 1.597 55.690 54.000 0.155 0.000 0.839 382 D CB -0.149 40.720 40.800 0.115 0.000 0.948 382 D HN 0.193 nan 8.370 nan 0.000 0.460 383 D N -0.344 120.115 120.400 0.099 0.000 2.117 383 D HA -0.115 4.526 4.640 0.002 0.000 0.197 383 D C 2.193 178.543 176.300 0.084 0.000 0.987 383 D CA 1.063 55.105 54.000 0.070 0.000 0.829 383 D CB -0.318 40.505 40.800 0.037 0.000 0.961 383 D HN 0.571 nan 8.370 nan 0.000 0.460 384 I N -2.101 118.535 120.570 0.110 0.000 2.500 384 I HA -0.060 4.111 4.170 0.002 0.000 0.252 384 I C 2.177 178.433 176.117 0.231 0.000 1.142 384 I CA 0.515 61.895 61.300 0.133 0.000 1.451 384 I CB -0.394 37.643 38.000 0.063 0.000 1.093 384 I HN -0.124 nan 8.210 nan 0.000 0.430 385 L N 0.763 122.121 121.223 0.225 0.000 2.042 385 L HA -0.176 4.165 4.340 0.002 0.000 0.210 385 L C 2.872 179.824 176.870 0.137 0.000 1.076 385 L CA 1.347 56.299 54.840 0.188 0.000 0.749 385 L CB -0.691 41.456 42.059 0.147 0.000 0.893 385 L HN 0.328 nan 8.230 nan 0.000 0.432 386 Q N -0.387 119.481 119.800 0.113 0.000 2.224 386 Q HA -0.106 4.235 4.340 0.002 0.000 0.203 386 Q C 2.192 178.243 176.000 0.085 0.000 0.970 386 Q CA 1.426 57.279 55.803 0.084 0.000 0.865 386 Q CB -0.212 28.567 28.738 0.068 0.000 0.922 386 Q HN 0.532 nan 8.270 nan 0.000 0.445 387 A N -0.389 122.492 122.820 0.103 0.000 2.235 387 A HA 0.290 4.611 4.320 0.002 0.000 0.208 387 A C 1.473 179.139 177.584 0.137 0.000 1.172 387 A CA 1.076 53.174 52.037 0.102 0.000 0.786 387 A CB -0.133 18.919 19.000 0.086 0.000 0.804 387 A HN 0.427 nan 8.150 nan 0.000 0.479 388 G N -2.823 106.070 108.800 0.154 0.000 2.179 388 G HA2 -0.241 3.720 3.960 0.002 0.000 0.220 388 G HA3 -0.241 3.720 3.960 0.002 0.000 0.220 388 G C 0.035 175.053 174.900 0.196 0.000 0.990 388 G CA -0.048 45.137 45.100 0.142 0.000 0.646 388 G HN 0.598 nan 8.290 nan 0.000 0.517 389 W N 2.004 123.327 121.300 0.038 0.000 2.216 389 W HA 0.505 5.166 4.660 0.001 0.000 0.326 389 W C -0.472 176.070 176.519 0.038 0.000 1.319 389 W CA 0.026 57.396 57.345 0.042 0.000 1.213 389 W CB 0.715 30.209 29.460 0.057 0.000 1.171 389 W HN 0.041 nan 8.180 nan 0.000 0.557 390 E N 4.977 124.889 120.200 -0.481 0.000 1.993 390 E HA 0.126 4.476 4.350 0.002 0.000 0.271 390 E C -0.334 176.063 176.600 -0.338 0.000 1.008 390 E CA -0.354 55.857 56.400 -0.315 0.000 0.814 390 E CB 1.169 30.701 29.700 -0.280 0.000 1.098 390 E HN 0.147 nan 8.360 nan 0.000 0.407 391 V N 3.300 123.190 119.914 -0.039 0.000 2.572 391 V HA 0.093 4.214 4.120 0.002 0.000 0.291 391 V C 1.057 177.114 176.094 -0.061 0.000 1.039 391 V CA -0.147 62.179 62.300 0.045 0.000 1.055 391 V CB 0.782 32.650 31.823 0.075 0.000 0.969 391 V HN 0.639 nan 8.190 nan 0.000 0.482 392 T N 0.420 114.940 114.554 -0.056 0.000 2.943 392 T HA 0.354 4.704 4.350 0.002 0.000 0.284 392 T C 0.853 175.509 174.700 -0.073 0.000 1.015 392 T CA -0.425 61.636 62.100 -0.065 0.000 1.042 392 T CB 1.732 70.570 68.868 -0.051 0.000 1.055 392 T HN 0.730 nan 8.240 nan 0.000 0.500 393 E N 0.024 120.184 120.200 -0.066 0.000 2.150 393 E HA -0.154 4.197 4.350 0.002 0.000 0.193 393 E C 1.706 178.282 176.600 -0.039 0.000 0.985 393 E CA 0.878 57.238 56.400 -0.066 0.000 0.814 393 E CB 0.070 29.741 29.700 -0.049 0.000 0.752 393 E HN 0.654 nan 8.360 nan 0.000 0.466 394 E N 0.631 120.818 120.200 -0.020 0.000 2.150 394 E HA -0.174 4.177 4.350 0.002 0.000 0.193 394 E C 1.832 178.446 176.600 0.022 0.000 0.985 394 E CA 0.874 57.275 56.400 0.001 0.000 0.814 394 E CB -0.033 29.669 29.700 0.003 0.000 0.752 394 E HN 0.436 nan 8.360 nan 0.000 0.466 395 E N 0.461 120.676 120.200 0.025 0.000 2.072 395 E HA -0.110 4.241 4.350 0.002 0.000 0.191 395 E C 2.232 178.881 176.600 0.081 0.000 0.985 395 E CA 0.620 57.062 56.400 0.071 0.000 0.801 395 E CB -0.107 29.655 29.700 0.103 0.000 0.750 395 E HN 0.209 nan 8.360 nan 0.000 0.452 396 I N 1.269 121.833 120.570 -0.010 0.000 2.163 396 I HA -0.334 3.837 4.170 0.002 0.000 0.243 396 I C 2.265 178.436 176.117 0.089 0.000 1.085 396 I CA 1.389 62.678 61.300 -0.018 0.000 1.347 396 I CB -0.196 37.679 38.000 -0.208 0.000 1.044 396 I HN 0.025 nan 8.210 nan 0.000 0.408 397 K N 0.209 120.638 120.400 0.049 0.000 2.057 397 K HA -0.217 4.104 4.320 0.002 0.000 0.207 397 K C 2.278 178.927 176.600 0.082 0.000 1.049 397 K CA 1.272 57.593 56.287 0.058 0.000 0.931 397 K CB -0.274 32.243 32.500 0.028 0.000 0.714 397 K HN 0.229 nan 8.250 nan 0.000 0.440 398 R N 1.303 121.851 120.500 0.081 0.000 2.083 398 R HA -0.200 4.141 4.340 0.002 0.000 0.237 398 R C 1.299 177.667 176.300 0.114 0.000 1.137 398 R CA 2.186 58.341 56.100 0.090 0.000 0.951 398 R CB -0.198 30.153 30.300 0.085 0.000 0.851 398 R HN 0.157 nan 8.270 nan 0.000 0.434 399 D N -0.058 120.431 120.400 0.147 0.000 2.117 399 D HA -0.114 4.527 4.640 0.002 0.000 0.197 399 D C 1.996 178.391 176.300 0.159 0.000 0.987 399 D CA 1.130 55.226 54.000 0.159 0.000 0.829 399 D CB -0.177 40.771 40.800 0.246 0.000 0.961 399 D HN 0.116 nan 8.370 nan 0.000 0.460 400 V N 1.421 121.459 119.914 0.207 0.000 2.407 400 V HA -0.210 3.911 4.120 0.002 0.000 0.248 400 V C 2.522 178.793 176.094 0.296 0.000 1.055 400 V CA 1.674 64.149 62.300 0.292 0.000 1.049 400 V CB -0.755 31.211 31.823 0.238 0.000 0.662 400 V HN 0.175 nan 8.190 nan 0.000 0.455 401 A N -0.197 122.730 122.820 0.178 0.000 1.902 401 A HA -0.252 4.069 4.320 0.002 0.000 0.217 401 A C 2.024 179.694 177.584 0.143 0.000 1.181 401 A CA 2.009 54.136 52.037 0.151 0.000 0.623 401 A CB -0.563 18.498 19.000 0.102 0.000 0.818 401 A HN 0.537 nan 8.150 nan 0.000 0.443 402 D N 0.049 120.512 120.400 0.106 0.000 2.097 402 D HA -0.103 4.538 4.640 0.002 0.000 0.195 402 D C 2.003 178.300 176.300 -0.004 0.000 0.989 402 D CA 1.126 55.163 54.000 0.061 0.000 0.827 402 D CB -0.321 40.504 40.800 0.041 0.000 0.966 402 D HN 0.452 nan 8.370 nan 0.000 0.456 403 L N -0.630 120.556 121.223 -0.062 0.000 2.056 403 L HA -0.121 4.220 4.340 0.002 0.000 0.207 403 L C 2.081 178.739 176.870 -0.355 0.000 1.078 403 L CA 0.925 55.583 54.840 -0.303 0.000 0.749 403 L CB -0.271 41.535 42.059 -0.422 0.000 0.901 403 L HN -0.034 nan 8.230 nan 0.000 0.433 404 F N -2.392 117.543 119.950 -0.025 0.000 2.776 404 F HA 0.050 4.578 4.527 0.001 0.000 0.300 404 F C 2.142 177.913 175.800 -0.048 0.000 1.116 404 F CA 0.448 58.420 58.000 -0.045 0.000 1.375 404 F CB 0.509 39.464 39.000 -0.075 0.000 1.109 404 F HN -0.050 nan 8.300 nan 0.000 0.585 405 S N -1.140 114.655 115.700 0.158 0.000 3.718 405 S HA 0.134 4.605 4.470 0.002 0.000 0.238 405 S C 1.768 176.551 174.600 0.306 0.000 1.136 405 S CA -0.189 58.144 58.200 0.222 0.000 0.950 405 S CB -0.114 63.232 63.200 0.243 0.000 1.096 405 S HN 0.072 nan 8.310 nan 0.000 0.467 406 R N 1.505 122.146 120.500 0.235 0.000 2.119 406 R HA 0.175 4.516 4.340 0.002 0.000 0.222 406 R C 1.552 177.962 176.300 0.183 0.000 1.088 406 R CA 1.253 57.498 56.100 0.240 0.000 0.984 406 R CB -0.315 30.081 30.300 0.159 0.000 0.884 406 R HN 0.351 nan 8.270 nan 0.000 0.447 407 N N 0.929 119.698 118.700 0.115 0.000 2.120 407 N HA -0.184 4.557 4.740 0.002 0.000 0.188 407 N C 1.435 177.003 175.510 0.097 0.000 1.024 407 N CA 1.133 54.231 53.050 0.081 0.000 0.852 407 N CB -0.347 38.144 38.487 0.007 0.000 1.003 407 N HN 0.120 nan 8.380 nan 0.000 0.424 408 F N 0.142 120.032 119.950 -0.099 0.000 2.051 408 F HA -0.128 4.399 4.527 0.001 0.000 0.296 408 F C 1.905 177.582 175.800 -0.205 0.000 1.122 408 F CA 1.396 59.252 58.000 -0.241 0.000 1.201 408 F CB -0.701 37.998 39.000 -0.502 0.000 0.978 408 F HN 0.024 nan 8.300 nan 0.000 0.472 409 W N 0.589 121.878 121.300 -0.019 0.000 2.374 409 W HA -0.083 4.578 4.660 0.001 0.000 0.288 409 W C 2.784 179.221 176.519 -0.138 0.000 1.218 409 W CA 1.293 58.546 57.345 -0.153 0.000 1.245 409 W CB -0.420 29.035 29.460 -0.008 0.000 1.126 409 W HN -0.053 nan 8.180 nan 0.000 0.545 410 R N -0.364 120.222 120.500 0.143 0.000 2.073 410 R HA -0.164 4.177 4.340 0.002 0.000 0.229 410 R C 2.127 178.458 176.300 0.052 0.000 1.120 410 R CA 1.480 57.640 56.100 0.099 0.000 0.967 410 R CB -0.777 29.593 30.300 0.116 0.000 0.862 410 R HN 0.175 nan 8.270 nan 0.000 0.436 411 F N 1.055 120.928 119.950 -0.129 0.000 2.146 411 F HA -0.152 4.376 4.527 0.002 0.000 0.298 411 F C 1.947 177.623 175.800 -0.205 0.000 1.096 411 F CA 1.565 59.476 58.000 -0.148 0.000 1.275 411 F CB -0.082 38.826 39.000 -0.153 0.000 1.008 411 F HN -0.063 nan 8.300 nan 0.000 0.480 412 V N -1.476 118.264 119.914 -0.290 0.000 3.217 412 V HA 0.382 4.503 4.120 0.002 0.000 0.264 412 V C 1.094 177.074 176.094 -0.189 0.000 1.135 412 V CA 0.447 62.546 62.300 -0.335 0.000 1.142 412 V CB -1.276 30.213 31.823 -0.558 0.000 0.754 412 V HN 0.675 nan 8.190 nan 0.000 0.484 413 G N 0.000 108.729 108.800 -0.119 0.000 5.446 413 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 413 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 413 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 413 G HN 0.000 nan 8.290 nan 0.000 0.925