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 2hzb_1_B DATA FIRST_RESID 2 DATA SEQUENCE KKKNVVVFGG GTGLSVLLRG LKTFPVSITA IVTVADDGGS SGRLRKELDI DATA SEQUENCE PPPGDVRNVL VALSEVEPLL EQLFQHRFEN GNGLSGHSLG NLLLAGXTSI DATA SEQUENCE TGDFARGISE XSKVLNVRGK VLPASNRSII LHGEXEDGTI VTGESSIPKA DATA SEQUENCE GKKIKRVFLT PKDTKPLREG LEAIRKADVI VIGPGSLYTS VLPNLLVPGI DATA SEQUENCE cEAIKQSTAR KVYICNVXTQ NGETDGYTAS DHLQAIXDHc GVGIVDDILV DATA SEQUENCE HGEPISDTVK AKYAKEKAEP VIVDEHKLKA LGVGTISDYF VLEQDDVLRH DATA SEQUENCE NASKVSEAIL E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.615 176.600 0.024 0.000 0.988 2 K CA 0.000 56.306 56.287 0.031 0.000 0.838 2 K CB 0.000 32.515 32.500 0.024 0.000 1.064 3 K N 0.457 120.874 120.400 0.028 0.000 3.255 3 K HA -0.122 4.197 4.320 -0.000 0.000 0.267 3 K C -1.080 175.528 176.600 0.014 0.000 1.195 3 K CA 0.398 56.697 56.287 0.020 0.000 0.805 3 K CB -0.813 31.695 32.500 0.013 0.000 1.325 3 K HN 0.536 nan 8.250 nan 0.000 0.489 4 K N 0.663 121.072 120.400 0.016 0.000 2.118 4 K HA 0.357 4.677 4.320 -0.000 0.000 0.267 4 K C -0.450 176.149 176.600 -0.003 0.000 0.991 4 K CA -0.594 55.696 56.287 0.005 0.000 0.916 4 K CB 0.669 33.171 32.500 0.003 0.000 1.041 4 K HN 0.303 nan 8.250 nan 0.000 0.455 5 N N 1.605 120.300 118.700 -0.009 0.000 2.419 5 N HA 0.208 4.948 4.740 -0.000 0.000 0.264 5 N C -1.417 174.076 175.510 -0.028 0.000 1.031 5 N CA -0.587 52.453 53.050 -0.017 0.000 0.951 5 N CB 1.377 39.856 38.487 -0.015 0.000 1.101 5 N HN 0.059 nan 8.380 nan 0.000 0.488 6 V N 2.867 122.756 119.914 -0.042 0.000 2.540 6 V HA 0.406 4.526 4.120 -0.000 0.000 0.302 6 V C -0.118 175.923 176.094 -0.088 0.000 1.035 6 V CA -0.765 61.500 62.300 -0.059 0.000 0.873 6 V CB 1.914 33.695 31.823 -0.069 0.000 0.992 6 V HN 0.273 nan 8.190 nan 0.000 0.428 7 V N 5.094 124.945 119.914 -0.104 0.000 2.495 7 V HA 0.575 4.695 4.120 -0.000 0.000 0.298 7 V C -0.427 175.528 176.094 -0.232 0.000 1.031 7 V CA -0.546 61.635 62.300 -0.200 0.000 0.871 7 V CB 2.084 33.776 31.823 -0.219 0.000 0.988 7 V HN 0.623 nan 8.190 nan 0.000 0.432 8 V N 5.052 124.779 119.914 -0.311 0.000 2.444 8 V HA 0.506 4.626 4.120 -0.000 0.000 0.294 8 V C -0.941 174.967 176.094 -0.309 0.000 1.022 8 V CA -0.509 61.660 62.300 -0.218 0.000 0.850 8 V CB 1.561 33.309 31.823 -0.126 0.000 0.992 8 V HN 0.665 nan 8.190 nan 0.000 0.426 9 F N 3.492 123.442 119.950 -0.001 0.000 2.361 9 F HA 0.833 5.360 4.527 -0.000 0.000 0.364 9 F C 0.849 176.658 175.800 0.015 0.000 1.117 9 F CA -0.028 57.978 58.000 0.009 0.000 1.071 9 F CB 1.711 40.718 39.000 0.013 0.000 1.188 9 F HN 0.687 nan 8.300 nan 0.000 0.464 10 G N 0.820 109.717 108.800 0.163 0.000 2.650 10 G HA2 0.707 4.667 3.960 -0.000 0.000 0.310 10 G HA3 0.707 4.667 3.960 -0.000 0.000 0.310 10 G C -1.087 173.866 174.900 0.087 0.000 1.270 10 G CA -0.334 44.832 45.100 0.111 0.000 0.810 10 G HN 0.872 nan 8.290 nan 0.000 0.493 11 G N -2.440 106.400 108.800 0.067 0.000 2.489 11 G HA2 0.768 4.728 3.960 -0.000 0.000 0.291 11 G HA3 0.768 4.728 3.960 -0.000 0.000 0.291 11 G C 0.143 175.074 174.900 0.052 0.000 1.487 11 G CA 1.092 46.228 45.100 0.059 0.000 0.795 11 G HN 2.480 nan 8.290 nan 0.000 0.513 12 G N -1.007 107.822 108.800 0.048 0.000 2.741 12 G HA2 0.151 4.111 3.960 -0.000 0.000 0.222 12 G HA3 0.151 4.111 3.960 -0.000 0.000 0.222 12 G C 1.223 176.149 174.900 0.044 0.000 1.364 12 G CA 0.827 45.954 45.100 0.044 0.000 0.866 12 G HN 2.160 nan 8.290 nan 0.000 0.555 13 T N -0.308 114.270 114.554 0.041 0.000 2.665 13 T HA -0.051 4.299 4.350 -0.000 0.000 0.268 13 T C 2.741 177.470 174.700 0.048 0.000 1.035 13 T CA 3.183 65.307 62.100 0.041 0.000 1.151 13 T CB -1.055 67.835 68.868 0.036 0.000 0.862 13 T HN 2.032 nan 8.240 nan 0.000 0.438 14 G N 1.103 109.937 108.800 0.056 0.000 2.469 14 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.220 14 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.220 14 G C 1.520 176.458 174.900 0.064 0.000 1.136 14 G CA 1.238 46.386 45.100 0.079 0.000 0.759 14 G HN 0.556 nan 8.290 nan 0.000 0.562 15 L N 0.768 122.017 121.223 0.043 0.000 2.156 15 L HA 0.133 4.473 4.340 -0.000 0.000 0.208 15 L C 2.833 179.714 176.870 0.018 0.000 1.095 15 L CA 2.070 56.923 54.840 0.022 0.000 0.770 15 L CB -0.364 41.711 42.059 0.025 0.000 0.914 15 L HN 0.148 nan 8.230 nan 0.000 0.439 16 S N -1.128 114.589 115.700 0.030 0.000 2.368 16 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 16 S C 1.968 176.587 174.600 0.031 0.000 1.029 16 S CA 1.264 59.481 58.200 0.029 0.000 0.988 16 S CB -0.410 62.812 63.200 0.037 0.000 0.838 16 S HN 0.322 nan 8.310 nan 0.000 0.462 17 V N 2.286 122.224 119.914 0.040 0.000 2.255 17 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 17 V C 2.313 178.433 176.094 0.042 0.000 1.051 17 V CA 1.827 64.156 62.300 0.049 0.000 1.018 17 V CB -0.778 31.084 31.823 0.067 0.000 0.641 17 V HN 0.408 nan 8.190 nan 0.000 0.445 18 L N -0.575 120.662 121.223 0.024 0.000 2.046 18 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 18 L C 2.152 179.016 176.870 -0.011 0.000 1.077 18 L CA 1.852 56.684 54.840 -0.012 0.000 0.747 18 L CB -0.715 41.302 42.059 -0.069 0.000 0.896 18 L HN 0.174 nan 8.230 nan 0.000 0.432 19 L N -0.110 121.109 121.223 -0.007 0.000 2.083 19 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 19 L C 2.800 179.682 176.870 0.019 0.000 1.083 19 L CA 1.686 56.523 54.840 -0.005 0.000 0.752 19 L CB -0.849 41.204 42.059 -0.010 0.000 0.899 19 L HN 0.354 nan 8.230 nan 0.000 0.433 20 R N -1.133 119.383 120.500 0.028 0.000 2.152 20 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 20 R C 2.017 178.355 176.300 0.062 0.000 1.117 20 R CA 1.265 57.387 56.100 0.037 0.000 0.981 20 R CB -0.294 30.027 30.300 0.035 0.000 0.870 20 R HN 0.476 nan 8.270 nan 0.000 0.451 21 G N 0.305 109.154 108.800 0.082 0.000 2.497 21 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.210 21 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.210 21 G C 1.304 176.351 174.900 0.246 0.000 1.177 21 G CA -0.170 45.022 45.100 0.153 0.000 0.822 21 G HN 0.201 nan 8.290 nan 0.000 0.550 22 L N 1.567 122.861 121.223 0.118 0.000 2.197 22 L HA -0.152 4.188 4.340 -0.000 0.000 0.215 22 L C 2.852 179.835 176.870 0.188 0.000 1.095 22 L CA 2.372 57.242 54.840 0.050 0.000 0.764 22 L CB -0.323 41.684 42.059 -0.086 0.000 0.897 22 L HN 0.472 nan 8.230 nan 0.000 0.436 23 K N -1.135 119.348 120.400 0.138 0.000 2.365 23 K HA -0.081 4.238 4.320 -0.000 0.000 0.199 23 K C 1.466 178.136 176.600 0.117 0.000 1.045 23 K CA 1.391 57.739 56.287 0.101 0.000 0.962 23 K CB -0.456 32.070 32.500 0.044 0.000 0.759 23 K HN 0.373 nan 8.250 nan 0.000 0.469 24 T N -1.804 112.843 114.554 0.156 0.000 3.129 24 T HA 0.147 4.497 4.350 -0.000 0.000 0.251 24 T C 0.257 174.923 174.700 -0.057 0.000 1.117 24 T CA -0.439 61.673 62.100 0.019 0.000 1.034 24 T CB -0.385 68.446 68.868 -0.061 0.000 0.968 24 T HN 0.067 nan 8.240 nan 0.000 0.526 25 F N 2.619 122.563 119.950 -0.010 0.000 2.370 25 F HA 0.423 4.949 4.527 -0.000 0.000 0.319 25 F C -1.747 174.047 175.800 -0.011 0.000 1.129 25 F CA -2.732 55.263 58.000 -0.008 0.000 1.109 25 F CB 0.870 39.865 39.000 -0.009 0.000 1.262 25 F HN -0.122 nan 8.300 nan 0.000 0.534 26 P HA 0.099 nan 4.420 nan 0.000 0.230 26 P C -1.110 176.242 177.300 0.088 0.000 1.791 26 P CA 0.249 63.403 63.100 0.090 0.000 1.020 26 P CB -0.186 31.550 31.700 0.060 0.000 1.977 27 V N -1.447 118.518 119.914 0.085 0.000 2.841 27 V HA 0.621 4.741 4.120 -0.000 0.000 0.310 27 V C -0.424 175.682 176.094 0.021 0.000 1.090 27 V CA -1.068 61.258 62.300 0.044 0.000 0.930 27 V CB 2.047 33.887 31.823 0.028 0.000 1.014 27 V HN 0.139 nan 8.190 nan 0.000 0.425 28 S N 4.651 120.352 115.700 0.001 0.000 2.411 28 S HA 0.648 5.118 4.470 -0.000 0.000 0.294 28 S C -0.292 174.291 174.600 -0.027 0.000 1.115 28 S CA -0.584 57.610 58.200 -0.011 0.000 1.071 28 S CB -0.450 62.742 63.200 -0.013 0.000 0.967 28 S HN 0.650 nan 8.310 nan 0.000 0.488 29 I N 4.341 124.892 120.570 -0.032 0.000 2.440 29 I HA 0.309 4.478 4.170 -0.000 0.000 0.294 29 I C 0.217 176.294 176.117 -0.068 0.000 0.995 29 I CA -0.293 60.975 61.300 -0.052 0.000 1.306 29 I CB 1.787 39.760 38.000 -0.046 0.000 1.407 29 I HN 0.450 nan 8.210 nan 0.000 0.501 30 T N 5.244 119.740 114.554 -0.096 0.000 2.930 30 T HA 0.532 4.882 4.350 -0.000 0.000 0.313 30 T C -0.476 174.124 174.700 -0.166 0.000 1.019 30 T CA -0.482 61.547 62.100 -0.118 0.000 1.004 30 T CB 1.222 70.016 68.868 -0.124 0.000 0.987 30 T HN 0.658 nan 8.240 nan 0.000 0.456 31 A N 4.549 127.284 122.820 -0.142 0.000 2.256 31 A HA 0.728 5.048 4.320 -0.000 0.000 0.317 31 A C -0.081 177.411 177.584 -0.153 0.000 1.318 31 A CA -0.606 51.339 52.037 -0.154 0.000 0.894 31 A CB 0.038 18.982 19.000 -0.094 0.000 1.165 31 A HN 0.886 nan 8.150 nan 0.000 0.525 32 I N 3.749 124.181 120.570 -0.229 0.000 2.301 32 I HA 0.216 4.386 4.170 -0.000 0.000 0.292 32 I C -0.463 175.646 176.117 -0.012 0.000 1.046 32 I CA -0.437 60.783 61.300 -0.135 0.000 1.282 32 I CB 1.315 39.193 38.000 -0.203 0.000 1.409 32 I HN 0.285 nan 8.210 nan 0.000 0.484 33 V N 5.002 124.931 119.914 0.025 0.000 2.439 33 V HA 0.169 4.289 4.120 -0.000 0.000 0.282 33 V C 0.715 176.876 176.094 0.111 0.000 1.039 33 V CA -0.574 61.767 62.300 0.068 0.000 0.913 33 V CB 1.535 33.393 31.823 0.059 0.000 0.983 33 V HN 0.761 nan 8.190 nan 0.000 0.460 34 T N 3.645 118.266 114.554 0.111 0.000 2.946 34 T HA 0.160 4.510 4.350 -0.000 0.000 0.311 34 T C 0.256 175.020 174.700 0.107 0.000 1.063 34 T CA 0.333 62.495 62.100 0.104 0.000 1.139 34 T CB 0.552 69.468 68.868 0.079 0.000 0.994 34 T HN 1.004 nan 8.240 nan 0.000 0.547 35 V N 2.415 122.385 119.914 0.094 0.000 2.727 35 V HA 0.771 4.891 4.120 -0.000 0.000 0.336 35 V C 0.774 176.879 176.094 0.018 0.000 1.228 35 V CA -0.002 62.345 62.300 0.078 0.000 1.270 35 V CB -0.249 31.643 31.823 0.115 0.000 1.486 35 V HN 0.914 nan 8.190 nan 0.000 0.638 36 A N -0.060 122.764 122.820 0.007 0.000 2.390 36 A HA 0.409 4.728 4.320 -0.000 0.000 0.225 36 A C 0.402 177.961 177.584 -0.042 0.000 1.232 36 A CA -0.011 52.008 52.037 -0.030 0.000 0.964 36 A CB -0.025 18.953 19.000 -0.036 0.000 1.064 36 A HN 0.602 nan 8.150 nan 0.000 0.525 37 D N 1.862 122.251 120.400 -0.019 0.000 2.443 37 D HA 0.290 4.930 4.640 -0.000 0.000 0.239 37 D C 0.053 176.334 176.300 -0.032 0.000 1.136 37 D CA 0.765 54.753 54.000 -0.020 0.000 0.879 37 D CB 0.724 41.525 40.800 0.002 0.000 1.195 37 D HN 0.406 nan 8.370 nan 0.000 0.443 38 D N 0.246 120.625 120.400 -0.035 0.000 2.636 38 D HA 0.161 4.801 4.640 -0.000 0.000 0.270 38 D C 0.344 176.630 176.300 -0.022 0.000 1.430 38 D CA -0.601 53.378 54.000 -0.035 0.000 0.796 38 D CB -0.210 40.560 40.800 -0.050 0.000 1.117 38 D HN 0.351 nan 8.370 nan 0.000 0.480 39 G N -0.641 108.150 108.800 -0.014 0.000 2.434 39 G HA2 0.573 4.533 3.960 -0.000 0.000 0.330 39 G HA3 0.573 4.533 3.960 -0.000 0.000 0.330 39 G C 0.746 175.647 174.900 0.002 0.000 1.155 39 G CA 0.071 45.166 45.100 -0.009 0.000 0.917 39 G HN 0.467 nan 8.290 nan 0.000 0.493 40 G N 0.130 108.930 108.800 -0.000 0.000 2.578 40 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.284 40 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.284 40 G C 1.608 176.528 174.900 0.032 0.000 1.283 40 G CA 1.003 46.106 45.100 0.005 0.000 0.944 40 G HN 1.675 nan 8.290 nan 0.000 0.558 41 S N -0.731 115.006 115.700 0.062 0.000 2.368 41 S HA -0.196 4.274 4.470 -0.000 0.000 0.226 41 S C 2.695 177.386 174.600 0.152 0.000 1.044 41 S CA 2.710 61.023 58.200 0.189 0.000 1.062 41 S CB -0.674 62.668 63.200 0.237 0.000 0.931 41 S HN 1.197 nan 8.310 nan 0.000 0.440 42 S N 0.677 116.420 115.700 0.071 0.000 2.374 42 S HA -0.064 4.405 4.470 -0.000 0.000 0.227 42 S C 2.033 176.640 174.600 0.011 0.000 1.037 42 S CA 1.225 59.440 58.200 0.025 0.000 1.024 42 S CB -1.212 61.998 63.200 0.016 0.000 0.861 42 S HN 0.745 nan 8.310 nan 0.000 0.456 43 G N 1.670 110.481 108.800 0.017 0.000 2.421 43 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 43 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 43 G C 1.499 176.409 174.900 0.016 0.000 1.171 43 G CA 0.581 45.683 45.100 0.003 0.000 0.775 43 G HN 0.410 nan 8.290 nan 0.000 0.543 44 R N -0.165 120.368 120.500 0.056 0.000 2.081 44 R HA 0.098 4.438 4.340 -0.000 0.000 0.235 44 R C 2.655 178.997 176.300 0.070 0.000 1.131 44 R CA 0.922 57.071 56.100 0.083 0.000 0.960 44 R CB -0.508 29.887 30.300 0.159 0.000 0.856 44 R HN 0.306 nan 8.270 nan 0.000 0.436 45 L N 0.981 122.240 121.223 0.059 0.000 2.079 45 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 45 L C 2.640 179.476 176.870 -0.056 0.000 1.081 45 L CA 1.524 56.342 54.840 -0.037 0.000 0.752 45 L CB -0.476 41.523 42.059 -0.100 0.000 0.896 45 L HN 0.296 nan 8.230 nan 0.000 0.433 46 R N 0.299 120.766 120.500 -0.056 0.000 2.189 46 R HA -0.156 4.184 4.340 -0.000 0.000 0.218 46 R C 2.068 178.336 176.300 -0.053 0.000 1.074 46 R CA 1.149 57.202 56.100 -0.079 0.000 0.991 46 R CB -0.252 29.993 30.300 -0.091 0.000 0.883 46 R HN 0.252 nan 8.270 nan 0.000 0.457 47 K N 1.732 122.114 120.400 -0.030 0.000 2.067 47 K HA -0.089 4.231 4.320 -0.000 0.000 0.203 47 K C 1.794 178.385 176.600 -0.015 0.000 1.048 47 K CA 1.403 57.678 56.287 -0.020 0.000 0.954 47 K CB 0.221 32.715 32.500 -0.009 0.000 0.737 47 K HN 0.432 nan 8.250 nan 0.000 0.444 48 E N -0.298 119.897 120.200 -0.008 0.000 2.442 48 E HA -0.065 4.285 4.350 -0.000 0.000 0.195 48 E C 1.040 177.628 176.600 -0.019 0.000 1.030 48 E CA 0.356 56.752 56.400 -0.006 0.000 0.869 48 E CB 0.362 30.069 29.700 0.012 0.000 0.857 48 E HN 0.161 nan 8.360 nan 0.000 0.505 49 L N 0.841 122.043 121.223 -0.034 0.000 2.817 49 L HA 0.191 4.531 4.340 -0.000 0.000 0.248 49 L C -0.336 176.505 176.870 -0.047 0.000 1.133 49 L CA 0.330 55.144 54.840 -0.043 0.000 0.935 49 L CB 0.196 42.219 42.059 -0.060 0.000 1.266 49 L HN -0.012 nan 8.230 nan 0.000 0.535 50 D N 0.593 120.962 120.400 -0.051 0.000 2.705 50 D HA -0.198 4.442 4.640 -0.000 0.000 0.240 50 D C -0.160 176.092 176.300 -0.080 0.000 1.137 50 D CA 1.067 55.034 54.000 -0.054 0.000 0.677 50 D CB -0.664 40.116 40.800 -0.034 0.000 1.049 50 D HN 0.462 nan 8.370 nan 0.000 0.427 51 I N -5.016 115.479 120.570 -0.125 0.000 3.264 51 I HA 0.816 4.986 4.170 -0.000 0.000 0.315 51 I C -2.622 173.306 176.117 -0.316 0.000 1.154 51 I CA -2.760 58.413 61.300 -0.211 0.000 0.962 51 I CB 2.208 40.078 38.000 -0.217 0.000 1.265 51 I HN -0.315 nan 8.210 nan 0.000 0.463 52 P HA 0.292 nan 4.420 nan 0.000 0.278 52 P C -2.595 174.381 177.300 -0.540 0.000 1.238 52 P CA -1.383 61.365 63.100 -0.588 0.000 0.794 52 P CB 0.061 31.238 31.700 -0.871 0.000 0.955 53 P HA -0.002 nan 4.420 nan 0.000 0.263 53 P C -2.040 175.228 177.300 -0.054 0.000 1.195 53 P CA -0.860 62.164 63.100 -0.127 0.000 0.762 53 P CB 0.160 31.828 31.700 -0.054 0.000 0.799 54 P HA -0.004 nan 4.420 nan 0.000 0.245 54 P C 1.628 179.016 177.300 0.147 0.000 1.199 54 P CA 0.604 63.818 63.100 0.190 0.000 0.807 54 P CB -0.060 31.741 31.700 0.168 0.000 1.002 55 G N 1.496 110.343 108.800 0.079 0.000 2.631 55 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.219 55 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.219 55 G C 1.467 176.416 174.900 0.082 0.000 1.214 55 G CA 1.220 46.359 45.100 0.064 0.000 0.785 55 G HN 0.195 nan 8.290 nan 0.000 0.596 56 D N -0.236 120.216 120.400 0.087 0.000 2.144 56 D HA -0.084 4.556 4.640 -0.000 0.000 0.199 56 D C 2.767 179.125 176.300 0.097 0.000 0.984 56 D CA 1.036 55.087 54.000 0.084 0.000 0.834 56 D CB -0.004 40.843 40.800 0.079 0.000 0.955 56 D HN 0.191 nan 8.370 nan 0.000 0.465 57 V N 1.215 121.207 119.914 0.129 0.000 2.427 57 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 57 V C 2.617 178.787 176.094 0.127 0.000 1.051 57 V CA 1.502 63.869 62.300 0.111 0.000 1.048 57 V CB -0.473 31.427 31.823 0.129 0.000 0.666 57 V HN 0.165 nan 8.190 nan 0.000 0.456 58 R N 0.625 121.223 120.500 0.164 0.000 2.083 58 R HA -0.236 4.103 4.340 -0.000 0.000 0.237 58 R C 2.031 178.466 176.300 0.224 0.000 1.137 58 R CA 2.580 58.822 56.100 0.236 0.000 0.951 58 R CB -0.416 29.960 30.300 0.128 0.000 0.851 58 R HN 0.638 nan 8.270 nan 0.000 0.434 59 N N -0.583 118.198 118.700 0.135 0.000 2.188 59 N HA -0.105 4.634 4.740 -0.000 0.000 0.184 59 N C 1.666 177.222 175.510 0.077 0.000 1.018 59 N CA 1.114 54.226 53.050 0.104 0.000 0.858 59 N CB 0.129 38.659 38.487 0.073 0.000 0.989 59 N HN -0.001 nan 8.380 nan 0.000 0.426 60 V N 0.769 120.721 119.914 0.063 0.000 2.358 60 V HA -0.152 3.967 4.120 -0.000 0.000 0.246 60 V C 2.075 178.178 176.094 0.015 0.000 1.047 60 V CA 1.105 63.423 62.300 0.030 0.000 1.035 60 V CB -0.381 31.451 31.823 0.016 0.000 0.658 60 V HN 0.270 nan 8.190 nan 0.000 0.452 61 L N -0.152 121.089 121.223 0.031 0.000 2.012 61 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 61 L C 2.398 179.230 176.870 -0.063 0.000 1.073 61 L CA 1.869 56.698 54.840 -0.018 0.000 0.748 61 L CB -0.727 41.347 42.059 0.025 0.000 0.891 61 L HN 0.166 nan 8.230 nan 0.000 0.431 62 V N -0.664 119.251 119.914 0.002 0.000 2.358 62 V HA -0.255 3.864 4.120 -0.000 0.000 0.246 62 V C 2.695 178.781 176.094 -0.013 0.000 1.047 62 V CA 1.461 63.753 62.300 -0.014 0.000 1.035 62 V CB -1.327 30.559 31.823 0.106 0.000 0.658 62 V HN 0.516 nan 8.190 nan 0.000 0.452 63 A N -0.178 122.648 122.820 0.010 0.000 1.940 63 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 63 A C 2.106 179.685 177.584 -0.007 0.000 1.176 63 A CA 1.756 53.798 52.037 0.008 0.000 0.631 63 A CB -0.489 18.521 19.000 0.017 0.000 0.814 63 A HN 0.539 nan 8.150 nan 0.000 0.446 64 L N 0.541 121.750 121.223 -0.023 0.000 2.592 64 L HA 0.059 4.399 4.340 -0.000 0.000 0.227 64 L C 1.410 178.251 176.870 -0.048 0.000 1.127 64 L CA 0.195 55.017 54.840 -0.030 0.000 0.884 64 L CB -0.262 41.775 42.059 -0.036 0.000 1.065 64 L HN 0.484 nan 8.230 nan 0.000 0.457 65 S N 0.184 115.844 115.700 -0.067 0.000 2.589 65 S HA 0.122 4.591 4.470 -0.000 0.000 0.265 65 S C 0.271 174.833 174.600 -0.064 0.000 1.342 65 S CA -0.250 57.894 58.200 -0.093 0.000 1.005 65 S CB 0.976 64.092 63.200 -0.140 0.000 0.909 65 S HN 0.150 nan 8.310 nan 0.000 0.555 66 E N 0.941 121.101 120.200 -0.067 0.000 3.074 66 E HA 0.397 4.747 4.350 -0.000 0.000 0.287 66 E C -0.664 175.906 176.600 -0.050 0.000 1.194 66 E CA -0.404 55.967 56.400 -0.047 0.000 0.836 66 E CB 0.996 30.672 29.700 -0.039 0.000 1.468 66 E HN 0.693 nan 8.360 nan 0.000 0.383 67 V N -2.164 117.721 119.914 -0.049 0.000 3.165 67 V HA 0.563 4.683 4.120 -0.000 0.000 0.309 67 V C 0.073 176.152 176.094 -0.026 0.000 1.267 67 V CA -1.258 61.016 62.300 -0.043 0.000 1.067 67 V CB 1.761 33.547 31.823 -0.062 0.000 1.082 67 V HN 0.183 nan 8.190 nan 0.000 0.451 68 E N 1.271 121.460 120.200 -0.018 0.000 2.418 68 E HA 0.179 4.529 4.350 -0.000 0.000 0.261 68 E C -1.960 174.639 176.600 -0.002 0.000 1.070 68 E CA -0.950 55.445 56.400 -0.008 0.000 0.931 68 E CB 0.600 30.297 29.700 -0.004 0.000 0.954 68 E HN 0.569 nan 8.360 nan 0.000 0.439 69 P HA -0.190 nan 4.420 nan 0.000 0.216 69 P C 1.368 178.679 177.300 0.018 0.000 1.150 69 P CA 0.810 63.916 63.100 0.011 0.000 0.837 69 P CB 0.177 31.883 31.700 0.009 0.000 0.786 70 L N -0.944 120.288 121.223 0.014 0.000 1.971 70 L HA -0.213 4.126 4.340 -0.000 0.000 0.215 70 L C 2.056 178.942 176.870 0.028 0.000 1.072 70 L CA 2.152 57.002 54.840 0.017 0.000 0.758 70 L CB -1.108 40.958 42.059 0.010 0.000 0.889 70 L HN -0.010 nan 8.230 nan 0.000 0.433 71 L N 0.039 121.277 121.223 0.025 0.000 2.079 71 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 71 L C 2.551 179.464 176.870 0.072 0.000 1.081 71 L CA 1.578 56.443 54.840 0.041 0.000 0.752 71 L CB -1.030 41.037 42.059 0.014 0.000 0.896 71 L HN 0.350 nan 8.230 nan 0.000 0.433 72 E N -0.911 119.318 120.200 0.049 0.000 2.110 72 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 72 E C 2.136 178.805 176.600 0.115 0.000 0.988 72 E CA 1.020 57.463 56.400 0.072 0.000 0.804 72 E CB 0.080 29.800 29.700 0.034 0.000 0.745 72 E HN 0.570 nan 8.360 nan 0.000 0.458 73 Q N -0.043 119.805 119.800 0.081 0.000 2.119 73 Q HA -0.165 4.174 4.340 -0.000 0.000 0.201 73 Q C 2.316 178.375 176.000 0.098 0.000 0.972 73 Q CA 0.886 56.736 55.803 0.078 0.000 0.847 73 Q CB -0.076 28.695 28.738 0.056 0.000 0.903 73 Q HN 0.254 nan 8.270 nan 0.000 0.433 74 L N -0.026 121.251 121.223 0.090 0.000 2.017 74 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 74 L C 1.991 178.930 176.870 0.114 0.000 1.073 74 L CA 1.650 56.531 54.840 0.069 0.000 0.745 74 L CB -0.616 41.476 42.059 0.055 0.000 0.894 74 L HN 0.115 nan 8.230 nan 0.000 0.432 75 F N -0.330 119.627 119.950 0.012 0.000 2.216 75 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 75 F C 2.349 178.159 175.800 0.018 0.000 1.085 75 F CA 1.432 59.442 58.000 0.016 0.000 1.326 75 F CB -0.064 38.943 39.000 0.012 0.000 1.027 75 F HN 0.234 nan 8.300 nan 0.000 0.497 76 Q N -0.992 118.879 119.800 0.119 0.000 2.425 76 Q HA -0.064 4.276 4.340 -0.000 0.000 0.204 76 Q C 0.094 176.069 176.000 -0.042 0.000 0.933 76 Q CA 0.177 55.999 55.803 0.032 0.000 0.939 76 Q CB -0.783 27.995 28.738 0.066 0.000 1.044 76 Q HN 0.447 nan 8.270 nan 0.000 0.513 77 H N 1.350 120.338 119.070 -0.137 0.000 3.094 77 H HA 0.042 4.598 4.556 -0.000 0.000 0.320 77 H C -0.266 174.873 175.328 -0.315 0.000 1.000 77 H CA 0.818 56.729 56.048 -0.229 0.000 1.413 77 H CB 0.318 29.901 29.762 -0.298 0.000 1.405 77 H HN -0.115 nan 8.280 nan 0.000 0.586 78 R N 4.786 124.809 120.500 -0.795 0.000 2.480 78 R HA 0.249 4.589 4.340 -0.000 0.000 0.306 78 R C -1.110 174.820 176.300 -0.617 0.000 0.958 78 R CA -0.830 54.965 56.100 -0.508 0.000 0.861 78 R CB 0.662 30.806 30.300 -0.260 0.000 1.171 78 R HN 0.422 nan 8.270 nan 0.000 0.445 79 F N 2.484 122.360 119.950 -0.122 0.000 2.495 79 F HA 0.097 4.624 4.527 -0.000 0.000 0.365 79 F C 1.559 177.324 175.800 -0.057 0.000 1.090 79 F CA 0.204 58.184 58.000 -0.032 0.000 1.235 79 F CB 1.149 40.183 39.000 0.057 0.000 1.119 79 F HN 0.654 nan 8.300 nan 0.000 0.562 80 E N 1.026 121.323 120.200 0.161 0.000 2.166 80 E HA 0.012 4.362 4.350 -0.000 0.000 0.192 80 E C -0.160 176.483 176.600 0.072 0.000 0.967 80 E CA 0.477 56.920 56.400 0.072 0.000 0.840 80 E CB 0.277 30.003 29.700 0.043 0.000 0.795 80 E HN 0.634 nan 8.360 nan 0.000 0.470 81 N N -2.044 116.718 118.700 0.102 0.000 2.453 81 N HA 0.510 5.250 4.740 -0.000 0.000 0.290 81 N C 0.088 175.608 175.510 0.017 0.000 1.250 81 N CA 0.093 53.171 53.050 0.048 0.000 0.815 81 N CB 2.015 40.526 38.487 0.041 0.000 1.381 81 N HN 0.047 nan 8.380 nan 0.000 0.510 82 G N -0.463 108.326 108.800 -0.018 0.000 2.229 82 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.189 82 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.189 82 G C -0.802 174.067 174.900 -0.052 0.000 1.000 82 G CA -0.461 44.606 45.100 -0.055 0.000 0.663 82 G HN 0.727 nan 8.290 nan 0.000 0.493 83 N N 0.212 118.887 118.700 -0.042 0.000 2.750 83 N HA -0.038 4.702 4.740 -0.000 0.000 0.307 83 N C 1.328 176.807 175.510 -0.052 0.000 1.174 83 N CA 1.364 54.386 53.050 -0.047 0.000 0.751 83 N CB -0.599 37.868 38.487 -0.034 0.000 1.005 83 N HN 1.875 nan 8.380 nan 0.000 0.570 84 G N 0.038 108.794 108.800 -0.073 0.000 2.421 84 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.188 84 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.188 84 G C 0.388 175.267 174.900 -0.034 0.000 1.001 84 G CA 0.242 45.311 45.100 -0.052 0.000 0.693 84 G HN 0.465 nan 8.290 nan 0.000 0.479 85 L N 0.955 122.139 121.223 -0.065 0.000 2.806 85 L HA 0.647 4.987 4.340 -0.000 0.000 0.242 85 L C 1.240 178.092 176.870 -0.030 0.000 1.068 85 L CA 1.346 56.166 54.840 -0.032 0.000 0.923 85 L CB 0.547 42.492 42.059 -0.190 0.000 1.364 85 L HN 0.301 nan 8.230 nan 0.000 0.511 86 S N -0.019 115.648 115.700 -0.054 0.000 2.515 86 S HA 0.416 4.885 4.470 -0.000 0.000 0.285 86 S C 1.239 175.791 174.600 -0.081 0.000 1.265 86 S CA 0.832 59.029 58.200 -0.006 0.000 1.079 86 S CB -0.043 63.143 63.200 -0.022 0.000 0.877 86 S HN 0.950 nan 8.310 nan 0.000 0.493 87 G N 3.988 112.781 108.800 -0.012 0.000 2.313 87 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.215 87 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.215 87 G C 0.024 174.919 174.900 -0.009 0.000 1.023 87 G CA 0.016 45.075 45.100 -0.068 0.000 0.626 87 G HN 0.810 nan 8.290 nan 0.000 0.503 88 H N 0.954 120.091 119.070 0.112 0.000 2.690 88 H HA 0.536 5.092 4.556 -0.000 0.000 0.365 88 H C 0.363 175.752 175.328 0.103 0.000 1.142 88 H CA 0.669 56.787 56.048 0.117 0.000 1.417 88 H CB 1.304 31.158 29.762 0.153 0.000 1.446 88 H HN 0.207 nan 8.280 nan 0.000 0.599 89 S N 2.361 118.161 115.700 0.166 0.000 2.442 89 S HA 0.057 4.527 4.470 -0.000 0.000 0.297 89 S C 1.056 175.634 174.600 -0.038 0.000 1.131 89 S CA -0.861 57.332 58.200 -0.011 0.000 1.092 89 S CB 0.649 63.818 63.200 -0.051 0.000 0.998 89 S HN 0.525 nan 8.310 nan 0.000 0.478 90 L N 6.316 127.477 121.223 -0.103 0.000 2.129 90 L HA 0.055 4.395 4.340 -0.000 0.000 0.212 90 L C 2.178 178.901 176.870 -0.246 0.000 1.087 90 L CA 2.602 57.399 54.840 -0.073 0.000 0.757 90 L CB -1.079 40.919 42.059 -0.101 0.000 0.896 90 L HN 0.869 nan 8.230 nan 0.000 0.434 91 G N -1.424 107.079 108.800 -0.496 0.000 2.422 91 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 91 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 91 G C 1.453 176.049 174.900 -0.507 0.000 1.140 91 G CA 0.674 45.135 45.100 -1.065 0.000 0.775 91 G HN 0.417 nan 8.290 nan 0.000 0.545 92 N N 0.514 119.066 118.700 -0.247 0.000 2.106 92 N HA -0.001 4.739 4.740 -0.000 0.000 0.188 92 N C 2.268 177.722 175.510 -0.092 0.000 1.029 92 N CA 0.617 53.603 53.050 -0.108 0.000 0.848 92 N CB -0.380 38.071 38.487 -0.059 0.000 1.007 92 N HN 0.268 nan 8.380 nan 0.000 0.423 93 L N -0.111 121.054 121.223 -0.096 0.000 2.141 93 L HA -0.104 4.235 4.340 -0.000 0.000 0.209 93 L C 1.947 178.796 176.870 -0.033 0.000 1.094 93 L CA 0.422 55.220 54.840 -0.070 0.000 0.763 93 L CB -0.313 41.738 42.059 -0.013 0.000 0.908 93 L HN 0.159 nan 8.230 nan 0.000 0.437 94 L N -0.114 121.075 121.223 -0.056 0.000 2.017 94 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 94 L C 2.369 179.272 176.870 0.054 0.000 1.073 94 L CA 1.746 56.587 54.840 0.001 0.000 0.745 94 L CB -0.718 41.327 42.059 -0.024 0.000 0.894 94 L HN 0.142 nan 8.230 nan 0.000 0.432 95 L N -1.224 120.032 121.223 0.055 0.000 2.046 95 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 95 L C 2.575 179.525 176.870 0.133 0.000 1.077 95 L CA 1.168 56.090 54.840 0.138 0.000 0.747 95 L CB -0.627 41.545 42.059 0.188 0.000 0.896 95 L HN 0.298 nan 8.230 nan 0.000 0.432 96 A N 0.030 122.888 122.820 0.064 0.000 1.902 96 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 96 A C 1.604 179.208 177.584 0.033 0.000 1.181 96 A CA 1.329 53.382 52.037 0.027 0.000 0.623 96 A CB -1.223 17.752 19.000 -0.043 0.000 0.818 96 A HN 0.398 nan 8.150 nan 0.000 0.443 100 S N 1.283 117.016 115.700 0.056 0.000 2.338 100 S HA 0.097 4.567 4.470 -0.000 0.000 0.218 100 S C 1.900 176.520 174.600 0.033 0.000 1.032 100 S CA 1.347 59.566 58.200 0.033 0.000 0.999 100 S CB -0.690 62.522 63.200 0.019 0.000 0.905 100 S HN 0.537 nan 8.310 nan 0.000 0.439 101 I N 1.526 122.117 120.570 0.034 0.000 2.118 101 I HA -0.200 3.969 4.170 -0.000 0.000 0.241 101 I C 2.694 178.830 176.117 0.031 0.000 1.070 101 I CA 1.880 63.198 61.300 0.029 0.000 1.327 101 I CB -0.887 37.131 38.000 0.030 0.000 1.034 101 I HN 0.529 nan 8.210 nan 0.000 0.405 102 T N -1.822 112.755 114.554 0.039 0.000 3.113 102 T HA 0.177 4.526 4.350 -0.000 0.000 0.256 102 T C 1.638 176.364 174.700 0.043 0.000 1.131 102 T CA 0.479 62.601 62.100 0.038 0.000 1.074 102 T CB 0.045 68.938 68.868 0.041 0.000 0.944 102 T HN 0.589 nan 8.240 nan 0.000 0.516 103 G N 1.355 110.184 108.800 0.048 0.000 2.200 103 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.267 103 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.267 103 G C -0.196 174.742 174.900 0.063 0.000 0.993 103 G CA 0.536 45.664 45.100 0.047 0.000 0.701 103 G HN 0.788 nan 8.290 nan 0.000 0.524 104 D N -1.487 118.964 120.400 0.084 0.000 2.736 104 D HA 0.379 5.019 4.640 -0.000 0.000 0.243 104 D C 0.757 177.158 176.300 0.168 0.000 1.304 104 D CA -0.815 53.248 54.000 0.105 0.000 0.934 104 D CB 0.743 41.583 40.800 0.066 0.000 1.382 104 D HN -0.128 nan 8.370 nan 0.000 0.571 105 F N 4.130 124.089 119.950 0.015 0.000 2.102 105 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 105 F C 2.012 177.824 175.800 0.019 0.000 1.105 105 F CA 1.962 59.972 58.000 0.017 0.000 1.239 105 F CB -0.495 38.516 39.000 0.017 0.000 0.991 105 F HN 0.519 nan 8.300 nan 0.000 0.474 106 A N 0.555 123.347 122.820 -0.046 0.000 1.865 106 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 106 A C 2.453 179.962 177.584 -0.125 0.000 1.191 106 A CA 2.025 53.967 52.037 -0.158 0.000 0.623 106 A CB -1.013 17.959 19.000 -0.046 0.000 0.826 106 A HN 0.450 nan 8.150 nan 0.000 0.444 107 R N -0.630 119.844 120.500 -0.042 0.000 2.105 107 R HA -0.126 4.214 4.340 -0.000 0.000 0.239 107 R C 2.211 178.493 176.300 -0.030 0.000 1.135 107 R CA 1.728 57.813 56.100 -0.025 0.000 0.967 107 R CB -0.711 29.593 30.300 0.007 0.000 0.861 107 R HN 0.475 nan 8.270 nan 0.000 0.442 108 G N 0.960 109.748 108.800 -0.019 0.000 2.404 108 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 108 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 108 G C 1.473 176.339 174.900 -0.055 0.000 1.174 108 G CA 0.892 45.993 45.100 0.001 0.000 0.780 108 G HN 0.291 nan 8.290 nan 0.000 0.537 109 I N 0.831 121.293 120.570 -0.180 0.000 2.264 109 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 109 I C 2.980 179.027 176.117 -0.117 0.000 1.111 109 I CA 1.229 62.409 61.300 -0.200 0.000 1.382 109 I CB -0.195 37.581 38.000 -0.373 0.000 1.060 109 I HN 0.251 nan 8.210 nan 0.000 0.418 110 S N 0.074 115.712 115.700 -0.103 0.000 2.356 110 S HA -0.104 4.366 4.470 -0.000 0.000 0.223 110 S C 1.170 175.741 174.600 -0.049 0.000 1.032 110 S CA 0.924 59.082 58.200 -0.070 0.000 1.005 110 S CB -0.136 63.030 63.200 -0.057 0.000 0.867 110 S HN 0.247 nan 8.310 nan 0.000 0.449 114 K N 1.812 122.177 120.400 -0.058 0.000 2.009 114 K HA -0.026 4.294 4.320 -0.000 0.000 0.210 114 K C 1.842 178.409 176.600 -0.055 0.000 1.049 114 K CA 1.833 58.092 56.287 -0.048 0.000 0.929 114 K CB -0.452 32.028 32.500 -0.033 0.000 0.714 114 K HN 0.182 nan 8.250 nan 0.000 0.440 115 V N 2.058 121.938 119.914 -0.057 0.000 2.282 115 V HA -0.242 3.878 4.120 -0.000 0.000 0.249 115 V C 2.102 178.138 176.094 -0.097 0.000 1.057 115 V CA 1.720 63.983 62.300 -0.061 0.000 1.032 115 V CB -0.459 31.335 31.823 -0.048 0.000 0.645 115 V HN 0.311 nan 8.190 nan 0.000 0.447 116 L N 0.430 121.564 121.223 -0.147 0.000 2.599 116 L HA 0.107 4.447 4.340 -0.000 0.000 0.230 116 L C 0.623 177.421 176.870 -0.121 0.000 1.141 116 L CA 0.193 54.923 54.840 -0.183 0.000 0.877 116 L CB -0.622 41.262 42.059 -0.291 0.000 1.009 116 L HN 0.524 nan 8.230 nan 0.000 0.447 117 N N -0.319 118.328 118.700 -0.088 0.000 2.738 117 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 117 N C -0.222 175.251 175.510 -0.063 0.000 1.047 117 N CA 0.267 53.278 53.050 -0.064 0.000 0.707 117 N CB -1.727 36.727 38.487 -0.054 0.000 0.937 117 N HN 0.039 nan 8.380 nan 0.000 0.545 118 V N 1.078 120.950 119.914 -0.071 0.000 2.479 118 V HA -0.010 4.110 4.120 -0.000 0.000 0.281 118 V C 1.422 177.488 176.094 -0.047 0.000 1.031 118 V CA 0.083 62.344 62.300 -0.064 0.000 1.038 118 V CB 0.461 32.240 31.823 -0.074 0.000 0.981 118 V HN 0.156 nan 8.190 nan 0.000 0.478 119 R N 4.517 124.994 120.500 -0.038 0.000 2.357 119 R HA 0.482 4.822 4.340 -0.000 0.000 0.330 119 R C 0.800 177.082 176.300 -0.030 0.000 1.102 119 R CA 0.789 56.873 56.100 -0.028 0.000 0.974 119 R CB 0.125 30.415 30.300 -0.017 0.000 1.002 119 R HN 1.098 nan 8.270 nan 0.000 0.463 120 G N 1.732 110.512 108.800 -0.033 0.000 2.409 120 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.421 120 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.421 120 G C -1.432 173.440 174.900 -0.047 0.000 1.259 120 G CA -0.878 44.199 45.100 -0.038 0.000 1.011 120 G HN 0.447 nan 8.290 nan 0.000 0.497 121 K N -0.875 119.493 120.400 -0.054 0.000 2.378 121 K HA 0.673 4.993 4.320 -0.000 0.000 0.252 121 K C -1.143 175.413 176.600 -0.074 0.000 0.931 121 K CA -0.782 55.467 56.287 -0.062 0.000 0.794 121 K CB 2.214 34.679 32.500 -0.058 0.000 1.181 121 K HN 1.205 nan 8.250 nan 0.000 0.425 122 V N 6.571 126.438 119.914 -0.079 0.000 2.487 122 V HA 0.567 4.687 4.120 -0.000 0.000 0.298 122 V C -1.509 174.525 176.094 -0.100 0.000 1.028 122 V CA -0.616 61.632 62.300 -0.086 0.000 0.860 122 V CB 1.112 32.889 31.823 -0.078 0.000 0.991 122 V HN 0.728 nan 8.190 nan 0.000 0.427 123 L N 8.430 129.597 121.223 -0.093 0.000 2.370 123 L HA 0.688 5.028 4.340 -0.000 0.000 0.266 123 L C -2.512 174.324 176.870 -0.056 0.000 1.002 123 L CA -1.929 52.860 54.840 -0.086 0.000 0.818 123 L CB 2.903 44.927 42.059 -0.058 0.000 1.325 123 L HN 0.456 nan 8.230 nan 0.000 0.418 124 P HA 0.118 nan 4.420 nan 0.000 0.278 124 P C 0.091 177.450 177.300 0.097 0.000 1.238 124 P CA -0.414 62.721 63.100 0.057 0.000 0.794 124 P CB 1.704 33.480 31.700 0.127 0.000 0.955 125 A N 2.293 125.190 122.820 0.129 0.000 2.076 125 A HA -0.030 4.290 4.320 -0.000 0.000 0.220 125 A C 1.138 178.795 177.584 0.122 0.000 1.160 125 A CA 1.566 53.686 52.037 0.138 0.000 0.653 125 A CB -0.545 18.541 19.000 0.143 0.000 0.801 125 A HN 0.656 nan 8.150 nan 0.000 0.455 126 S N -3.200 112.580 115.700 0.132 0.000 2.567 126 S HA 0.378 4.848 4.470 -0.000 0.000 0.270 126 S C -0.334 174.365 174.600 0.166 0.000 1.152 126 S CA -0.547 57.724 58.200 0.120 0.000 0.835 126 S CB 0.989 64.245 63.200 0.094 0.000 1.115 126 S HN 0.163 nan 8.310 nan 0.000 0.459 127 N N 1.107 119.893 118.700 0.142 0.000 2.398 127 N HA 0.301 5.041 4.740 -0.000 0.000 0.188 127 N C -0.066 175.523 175.510 0.132 0.000 1.122 127 N CA 0.364 53.524 53.050 0.183 0.000 0.866 127 N CB 0.011 38.575 38.487 0.129 0.000 0.970 127 N HN 0.432 nan 8.380 nan 0.000 0.462 128 R N -0.949 119.598 120.500 0.079 0.000 2.808 128 R HA 0.413 4.753 4.340 -0.000 0.000 0.272 128 R C -0.455 175.842 176.300 -0.006 0.000 0.995 128 R CA -0.714 55.398 56.100 0.020 0.000 0.917 128 R CB 1.585 31.899 30.300 0.025 0.000 1.217 128 R HN -0.048 nan 8.270 nan 0.000 0.471 129 S N 1.291 116.962 115.700 -0.048 0.000 2.563 129 S HA 0.159 4.629 4.470 -0.000 0.000 0.284 129 S C 0.210 174.797 174.600 -0.022 0.000 1.331 129 S CA 0.167 58.333 58.200 -0.056 0.000 1.047 129 S CB 0.177 63.336 63.200 -0.069 0.000 0.859 129 S HN 0.275 nan 8.310 nan 0.000 0.514 130 I N 2.367 122.921 120.570 -0.027 0.000 2.608 130 I HA 0.454 4.624 4.170 -0.000 0.000 0.295 130 I C -0.572 175.502 176.117 -0.071 0.000 1.049 130 I CA -0.577 60.710 61.300 -0.022 0.000 1.063 130 I CB 1.651 39.651 38.000 -0.001 0.000 1.248 130 I HN 0.439 nan 8.210 nan 0.000 0.424 131 I N 5.726 126.232 120.570 -0.107 0.000 2.377 131 I HA 0.287 4.457 4.170 -0.000 0.000 0.293 131 I C -0.725 175.138 176.117 -0.423 0.000 0.987 131 I CA -0.772 60.374 61.300 -0.256 0.000 1.185 131 I CB 1.934 39.762 38.000 -0.287 0.000 1.341 131 I HN 0.288 nan 8.210 nan 0.000 0.455 132 L N 7.471 128.436 121.223 -0.430 0.000 2.275 132 L HA 0.422 4.762 4.340 -0.000 0.000 0.288 132 L C -0.566 175.925 176.870 -0.631 0.000 1.046 132 L CA 0.108 54.702 54.840 -0.410 0.000 0.805 132 L CB 0.333 42.266 42.059 -0.210 0.000 1.193 132 L HN 0.449 nan 8.230 nan 0.000 0.426 133 H N 3.276 122.043 119.070 -0.505 0.000 2.569 133 H HA 0.721 5.276 4.556 -0.000 0.000 0.357 133 H C -0.392 174.586 175.328 -0.584 0.000 1.153 133 H CA -0.690 54.939 56.048 -0.698 0.000 1.193 133 H CB 2.086 30.984 29.762 -1.440 0.000 1.602 133 H HN 0.752 nan 8.280 nan 0.000 0.523 134 G N 1.120 109.819 108.800 -0.168 0.000 2.666 134 G HA2 0.330 4.290 3.960 -0.000 0.000 0.303 134 G HA3 0.330 4.290 3.960 -0.000 0.000 0.303 134 G C -0.612 174.336 174.900 0.079 0.000 1.412 134 G CA -0.503 44.572 45.100 -0.042 0.000 0.979 134 G HN 0.582 nan 8.290 nan 0.000 0.507 138 D N 0.395 120.801 120.400 0.010 0.000 2.870 138 D HA 0.214 4.854 4.640 -0.000 0.000 0.241 138 D C 1.232 177.537 176.300 0.008 0.000 1.234 138 D CA 0.598 54.603 54.000 0.008 0.000 0.844 138 D CB -0.228 40.577 40.800 0.008 0.000 1.051 138 D HN 0.486 nan 8.370 nan 0.000 0.469 139 G N 0.806 109.612 108.800 0.009 0.000 2.284 139 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.268 139 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.268 139 G C 0.643 175.556 174.900 0.021 0.000 0.980 139 G CA 1.046 46.153 45.100 0.011 0.000 0.631 139 G HN 0.779 nan 8.290 nan 0.000 0.548 140 T N 1.078 115.645 114.554 0.020 0.000 2.916 140 T HA 0.456 4.806 4.350 -0.000 0.000 0.303 140 T C 0.517 175.242 174.700 0.041 0.000 1.025 140 T CA -0.444 61.671 62.100 0.025 0.000 1.142 140 T CB 0.187 69.065 68.868 0.017 0.000 0.947 140 T HN 0.323 nan 8.240 nan 0.000 0.544 141 I N 6.009 126.610 120.570 0.053 0.000 2.321 141 I HA 0.336 4.505 4.170 -0.000 0.000 0.291 141 I C -0.072 176.080 176.117 0.058 0.000 0.998 141 I CA -0.745 60.605 61.300 0.082 0.000 1.227 141 I CB 1.220 39.288 38.000 0.114 0.000 1.368 141 I HN 0.480 nan 8.210 nan 0.000 0.466 142 V N 5.824 125.764 119.914 0.043 0.000 2.417 142 V HA 0.433 4.553 4.120 -0.000 0.000 0.291 142 V C 0.275 176.380 176.094 0.018 0.000 1.024 142 V CA -0.482 61.830 62.300 0.019 0.000 0.861 142 V CB 1.793 33.612 31.823 -0.007 0.000 0.985 142 V HN 0.745 nan 8.190 nan 0.000 0.436 143 T N 3.415 117.991 114.554 0.037 0.000 2.779 143 T HA 0.750 5.100 4.350 -0.000 0.000 0.280 143 T C 0.169 174.831 174.700 -0.064 0.000 0.987 143 T CA 0.128 62.254 62.100 0.043 0.000 0.966 143 T CB 1.225 70.210 68.868 0.196 0.000 0.933 143 T HN 1.461 nan 8.240 nan 0.000 0.442 144 G N 2.737 111.433 108.800 -0.172 0.000 3.326 144 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.681 144 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.681 144 G C 0.377 175.203 174.900 -0.124 0.000 1.255 144 G CA -0.261 44.755 45.100 -0.141 0.000 0.976 144 G HN 0.589 nan 8.290 nan 0.000 0.563 145 E N 1.583 121.707 120.200 -0.126 0.000 2.068 145 E HA -0.250 4.100 4.350 -0.000 0.000 0.207 145 E C 2.545 179.112 176.600 -0.055 0.000 1.032 145 E CA 2.576 58.923 56.400 -0.088 0.000 0.839 145 E CB -0.325 29.333 29.700 -0.070 0.000 0.758 145 E HN 1.067 nan 8.360 nan 0.000 0.457 146 S N -0.659 115.014 115.700 -0.044 0.000 2.555 146 S HA 0.031 4.501 4.470 -0.000 0.000 0.230 146 S C 1.866 176.450 174.600 -0.028 0.000 0.978 146 S CA 0.928 59.110 58.200 -0.029 0.000 0.934 146 S CB 0.108 63.294 63.200 -0.023 0.000 0.766 146 S HN 0.117 nan 8.310 nan 0.000 0.533 147 S N 1.059 116.738 115.700 -0.036 0.000 2.492 147 S HA 0.338 4.808 4.470 -0.000 0.000 0.218 147 S C 1.533 176.116 174.600 -0.029 0.000 1.016 147 S CA -0.032 58.151 58.200 -0.029 0.000 0.916 147 S CB -0.282 62.900 63.200 -0.029 0.000 0.791 147 S HN 0.467 nan 8.310 nan 0.000 0.513 148 I N 2.363 122.909 120.570 -0.039 0.000 2.099 148 I HA -0.147 4.023 4.170 -0.000 0.000 0.239 148 I C -0.935 175.164 176.117 -0.029 0.000 1.066 148 I CA 1.381 62.657 61.300 -0.041 0.000 1.324 148 I CB -1.434 36.533 38.000 -0.056 0.000 1.037 148 I HN 0.172 nan 8.210 nan 0.000 0.401 149 P HA -0.179 nan 4.420 nan 0.000 0.215 149 P C 1.317 178.612 177.300 -0.009 0.000 1.153 149 P CA 1.515 64.609 63.100 -0.010 0.000 0.853 149 P CB -0.011 31.687 31.700 -0.003 0.000 0.788 150 K N -0.604 119.790 120.400 -0.011 0.000 2.360 150 K HA -0.028 4.292 4.320 -0.000 0.000 0.201 150 K C 1.957 178.553 176.600 -0.007 0.000 1.046 150 K CA 1.041 57.323 56.287 -0.008 0.000 0.945 150 K CB -0.551 31.943 32.500 -0.010 0.000 0.750 150 K HN 0.046 nan 8.250 nan 0.000 0.464 151 A N 0.407 123.221 122.820 -0.009 0.000 2.121 151 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 151 A C 1.683 179.266 177.584 -0.002 0.000 1.154 151 A CA 1.114 53.147 52.037 -0.006 0.000 0.679 151 A CB -0.729 18.266 19.000 -0.009 0.000 0.795 151 A HN 0.405 nan 8.150 nan 0.000 0.458 152 G N -0.908 107.891 108.800 -0.001 0.000 2.187 152 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.261 152 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.261 152 G C 0.299 175.204 174.900 0.008 0.000 1.000 152 G CA 1.198 46.300 45.100 0.005 0.000 0.718 152 G HN 0.662 nan 8.290 nan 0.000 0.519 153 K N -0.739 119.663 120.400 0.004 0.000 2.393 153 K HA 0.601 4.921 4.320 -0.000 0.000 0.241 153 K C 0.249 176.856 176.600 0.011 0.000 1.055 153 K CA -0.918 55.374 56.287 0.008 0.000 0.951 153 K CB 1.186 33.688 32.500 0.004 0.000 1.285 153 K HN 0.080 nan 8.250 nan 0.000 0.500 154 K N 1.814 122.227 120.400 0.021 0.000 2.248 154 K HA 0.249 4.569 4.320 -0.000 0.000 0.281 154 K C -0.700 175.901 176.600 0.002 0.000 1.054 154 K CA -0.317 55.995 56.287 0.042 0.000 0.903 154 K CB 0.419 32.960 32.500 0.069 0.000 1.077 154 K HN 0.415 nan 8.250 nan 0.000 0.474 155 I N 4.786 125.326 120.570 -0.049 0.000 2.556 155 I HA -0.015 4.154 4.170 -0.000 0.000 0.284 155 I C 1.110 177.158 176.117 -0.115 0.000 1.114 155 I CA 0.010 61.192 61.300 -0.196 0.000 1.418 155 I CB 1.049 38.685 38.000 -0.607 0.000 1.394 155 I HN 0.700 nan 8.210 nan 0.000 0.552 156 K N 6.443 126.801 120.400 -0.070 0.000 2.287 156 K HA 0.265 4.585 4.320 -0.000 0.000 0.199 156 K C 0.344 176.970 176.600 0.043 0.000 1.061 156 K CA 0.510 56.801 56.287 0.006 0.000 0.976 156 K CB 0.503 33.009 32.500 0.010 0.000 0.898 156 K HN 0.614 nan 8.250 nan 0.000 0.492 157 R N -0.107 120.427 120.500 0.056 0.000 2.687 157 R HA 0.349 4.689 4.340 -0.000 0.000 0.265 157 R C -1.759 174.739 176.300 0.330 0.000 1.048 157 R CA -0.564 55.672 56.100 0.227 0.000 0.884 157 R CB 1.418 31.751 30.300 0.055 0.000 1.258 157 R HN -0.009 nan 8.270 nan 0.000 0.469 158 V N 0.324 120.603 119.914 0.609 0.000 2.960 158 V HA 0.942 5.062 4.120 -0.000 0.000 0.315 158 V C -1.010 175.372 176.094 0.480 0.000 1.087 158 V CA -0.724 61.775 62.300 0.331 0.000 0.982 158 V CB 1.670 33.558 31.823 0.108 0.000 1.039 158 V HN 0.731 nan 8.190 nan 0.000 0.437 159 F N 0.738 120.786 119.950 0.164 0.000 2.654 159 F HA 0.901 5.428 4.527 -0.000 0.000 0.308 159 F C -1.696 174.207 175.800 0.172 0.000 1.108 159 F CA -1.336 56.759 58.000 0.158 0.000 0.957 159 F CB 0.974 40.049 39.000 0.126 0.000 1.309 159 F HN 0.497 nan 8.300 nan 0.000 0.446 160 L N 1.263 122.647 121.223 0.268 0.000 2.387 160 L HA 0.864 5.204 4.340 -0.000 0.000 0.266 160 L C 0.098 177.125 176.870 0.262 0.000 1.059 160 L CA -0.265 54.670 54.840 0.158 0.000 0.801 160 L CB 1.784 43.907 42.059 0.107 0.000 1.223 160 L HN 0.916 nan 8.230 nan 0.000 0.456 161 T N 1.623 116.284 114.554 0.179 0.000 3.012 161 T HA 0.432 4.782 4.350 -0.000 0.000 0.330 161 T C -2.840 171.924 174.700 0.107 0.000 1.321 161 T CA -0.767 61.456 62.100 0.205 0.000 1.067 161 T CB 2.359 71.460 68.868 0.389 0.000 1.235 161 T HN 0.321 nan 8.240 nan 0.000 0.479 162 P HA 0.229 nan 4.420 nan 0.000 0.271 162 P C 0.394 177.750 177.300 0.093 0.000 1.218 162 P CA -0.344 62.812 63.100 0.093 0.000 0.780 162 P CB 1.107 32.845 31.700 0.063 0.000 0.901 163 K N 2.695 123.150 120.400 0.091 0.000 2.152 163 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 163 K C 0.829 177.465 176.600 0.060 0.000 1.048 163 K CA 2.197 58.532 56.287 0.080 0.000 0.933 163 K CB -1.068 31.468 32.500 0.060 0.000 0.721 163 K HN 0.529 nan 8.250 nan 0.000 0.447 164 D N -1.220 119.211 120.400 0.051 0.000 2.325 164 D HA 0.001 4.641 4.640 -0.000 0.000 0.234 164 D C -0.348 175.980 176.300 0.045 0.000 1.122 164 D CA -0.094 53.931 54.000 0.042 0.000 0.850 164 D CB -0.152 40.669 40.800 0.035 0.000 0.921 164 D HN -0.137 nan 8.370 nan 0.000 0.513 165 T N 0.927 115.513 114.554 0.053 0.000 2.928 165 T HA 0.092 4.442 4.350 -0.000 0.000 0.305 165 T C 0.086 174.817 174.700 0.052 0.000 1.035 165 T CA 0.083 62.215 62.100 0.054 0.000 1.145 165 T CB 0.569 69.473 68.868 0.060 0.000 0.963 165 T HN 0.145 nan 8.240 nan 0.000 0.545 166 K N 4.441 124.873 120.400 0.052 0.000 2.371 166 K HA 0.502 4.822 4.320 -0.000 0.000 0.251 166 K C -2.407 174.229 176.600 0.060 0.000 0.934 166 K CA -1.946 54.372 56.287 0.051 0.000 0.798 166 K CB 1.930 34.456 32.500 0.044 0.000 1.204 166 K HN 0.333 nan 8.250 nan 0.000 0.427 167 P HA 0.226 nan 4.420 nan 0.000 0.279 167 P C -0.633 176.704 177.300 0.062 0.000 1.276 167 P CA -0.593 62.550 63.100 0.073 0.000 0.801 167 P CB 0.809 32.558 31.700 0.082 0.000 1.127 168 L N 0.794 122.053 121.223 0.060 0.000 2.395 168 L HA 0.304 4.644 4.340 -0.000 0.000 0.269 168 L C 2.474 179.366 176.870 0.038 0.000 1.133 168 L CA -0.401 54.465 54.840 0.044 0.000 0.812 168 L CB 0.521 42.599 42.059 0.032 0.000 1.125 168 L HN 0.494 nan 8.230 nan 0.000 0.452 169 R N 1.085 121.602 120.500 0.029 0.000 2.083 169 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 169 R C 1.578 177.890 176.300 0.021 0.000 1.137 169 R CA 1.883 57.998 56.100 0.025 0.000 0.951 169 R CB 0.126 30.438 30.300 0.019 0.000 0.851 169 R HN 0.670 nan 8.270 nan 0.000 0.434 170 E N -0.303 119.904 120.200 0.012 0.000 2.209 170 E HA -0.095 4.255 4.350 -0.000 0.000 0.196 170 E C 1.721 178.324 176.600 0.005 0.000 0.993 170 E CA 1.279 57.680 56.400 0.002 0.000 0.819 170 E CB -0.443 29.252 29.700 -0.010 0.000 0.745 170 E HN 0.603 nan 8.360 nan 0.000 0.477 171 G N 0.977 109.788 108.800 0.019 0.000 2.484 171 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 171 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 171 G C 1.289 176.222 174.900 0.056 0.000 1.219 171 G CA 0.601 45.723 45.100 0.036 0.000 0.791 171 G HN 0.114 nan 8.290 nan 0.000 0.550 172 L N 1.110 122.371 121.223 0.063 0.000 2.081 172 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 172 L C 2.540 179.437 176.870 0.045 0.000 1.080 172 L CA 1.788 56.666 54.840 0.063 0.000 0.754 172 L CB -1.428 40.661 42.059 0.050 0.000 0.893 172 L HN 0.452 nan 8.230 nan 0.000 0.433 173 E N -0.274 119.943 120.200 0.029 0.000 2.058 173 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 173 E C 2.222 178.829 176.600 0.012 0.000 0.997 173 E CA 1.415 57.826 56.400 0.018 0.000 0.801 173 E CB 0.083 29.788 29.700 0.010 0.000 0.746 173 E HN 0.437 nan 8.360 nan 0.000 0.450 174 A N 0.883 123.705 122.820 0.004 0.000 1.933 174 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 174 A C 2.123 179.708 177.584 0.001 0.000 1.175 174 A CA 1.256 53.285 52.037 -0.013 0.000 0.628 174 A CB -0.604 18.370 19.000 -0.043 0.000 0.814 174 A HN 0.331 nan 8.150 nan 0.000 0.444 175 I N -1.270 119.321 120.570 0.034 0.000 2.493 175 I HA -0.209 3.961 4.170 -0.000 0.000 0.254 175 I C 2.664 178.812 176.117 0.052 0.000 1.160 175 I CA 1.161 62.505 61.300 0.072 0.000 1.445 175 I CB -0.342 37.746 38.000 0.145 0.000 1.086 175 I HN 0.364 nan 8.210 nan 0.000 0.433 176 R N 1.820 122.342 120.500 0.037 0.000 2.056 176 R HA -0.121 4.218 4.340 -0.000 0.000 0.227 176 R C 2.128 178.438 176.300 0.018 0.000 1.149 176 R CA 1.372 57.489 56.100 0.027 0.000 0.937 176 R CB -0.034 30.279 30.300 0.022 0.000 0.835 176 R HN 0.238 nan 8.270 nan 0.000 0.430 177 K N 0.473 120.879 120.400 0.011 0.000 2.442 177 K HA 0.020 4.340 4.320 -0.000 0.000 0.198 177 K C 0.651 177.253 176.600 0.003 0.000 1.044 177 K CA 0.415 56.705 56.287 0.005 0.000 0.948 177 K CB -0.077 32.423 32.500 -0.001 0.000 0.762 177 K HN 0.180 nan 8.250 nan 0.000 0.472 178 A N 1.959 124.783 122.820 0.005 0.000 2.531 178 A HA -0.084 4.235 4.320 -0.000 0.000 0.236 178 A C 0.441 178.028 177.584 0.006 0.000 1.062 178 A CA 0.173 52.212 52.037 0.002 0.000 0.760 178 A CB 0.228 19.235 19.000 0.012 0.000 0.995 178 A HN 0.140 nan 8.150 nan 0.000 0.501 179 D N 0.167 120.567 120.400 -0.001 0.000 2.379 179 D HA 0.193 4.833 4.640 -0.000 0.000 0.218 179 D C -0.305 175.995 176.300 0.000 0.000 1.006 179 D CA 1.094 55.094 54.000 0.001 0.000 0.893 179 D CB 0.697 41.495 40.800 -0.003 0.000 1.019 179 D HN 0.265 nan 8.370 nan 0.000 0.503 180 V N 1.703 121.614 119.914 -0.005 0.000 2.777 180 V HA 0.376 4.496 4.120 -0.000 0.000 0.306 180 V C -0.612 175.482 176.094 -0.000 0.000 1.112 180 V CA -0.669 61.627 62.300 -0.007 0.000 0.917 180 V CB 2.932 34.739 31.823 -0.027 0.000 1.018 180 V HN -0.094 nan 8.190 nan 0.000 0.426 181 I N 4.235 124.821 120.570 0.028 0.000 2.389 181 I HA 0.500 4.670 4.170 -0.000 0.000 0.288 181 I C -0.703 175.459 176.117 0.075 0.000 0.999 181 I CA -0.864 60.477 61.300 0.070 0.000 1.129 181 I CB 2.116 40.202 38.000 0.142 0.000 1.288 181 I HN 0.314 nan 8.210 nan 0.000 0.444 182 V N 7.063 127.015 119.914 0.064 0.000 2.347 182 V HA 0.353 4.473 4.120 -0.000 0.000 0.280 182 V C 0.193 176.379 176.094 0.153 0.000 1.021 182 V CA -0.592 61.740 62.300 0.053 0.000 0.847 182 V CB 1.421 33.224 31.823 -0.034 0.000 0.990 182 V HN 0.408 nan 8.190 nan 0.000 0.444 183 I N 5.117 125.800 120.570 0.188 0.000 2.291 183 I HA 0.681 4.851 4.170 -0.000 0.000 0.290 183 I C 0.878 177.152 176.117 0.262 0.000 1.050 183 I CA 0.635 62.086 61.300 0.251 0.000 1.245 183 I CB 0.101 38.229 38.000 0.213 0.000 1.405 183 I HN 0.924 nan 8.210 nan 0.000 0.478 184 G N 8.933 117.845 108.800 0.186 0.000 2.549 184 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.404 184 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.404 184 G C -3.173 171.732 174.900 0.009 0.000 1.292 184 G CA -0.985 44.179 45.100 0.107 0.000 0.935 184 G HN 0.414 nan 8.290 nan 0.000 0.512 185 P HA 0.602 nan 4.420 nan 0.000 0.277 185 P C 0.553 177.884 177.300 0.051 0.000 1.271 185 P CA 1.031 64.126 63.100 -0.009 0.000 0.795 185 P CB 1.458 33.152 31.700 -0.009 0.000 1.101 186 G N -0.946 107.894 108.800 0.066 0.000 2.339 186 G HA2 0.079 4.039 3.960 -0.000 0.000 0.381 186 G HA3 0.079 4.039 3.960 -0.000 0.000 0.381 186 G C -1.108 173.832 174.900 0.067 0.000 1.400 186 G CA -0.781 44.358 45.100 0.066 0.000 1.002 186 G HN 0.432 nan 8.290 nan 0.000 0.633 187 S N 0.126 115.856 115.700 0.051 0.000 2.563 187 S HA 0.106 4.576 4.470 -0.000 0.000 0.294 187 S C 1.747 176.352 174.600 0.007 0.000 1.279 187 S CA 0.266 58.486 58.200 0.034 0.000 1.069 187 S CB 1.195 64.413 63.200 0.031 0.000 0.828 187 S HN 1.308 nan 8.310 nan 0.000 0.497 188 L N 4.185 125.377 121.223 -0.051 0.000 1.956 188 L HA -0.153 4.187 4.340 -0.000 0.000 0.216 188 L C 1.559 178.263 176.870 -0.278 0.000 1.073 188 L CA 2.153 56.868 54.840 -0.209 0.000 0.762 188 L CB -0.779 40.983 42.059 -0.494 0.000 0.889 188 L HN 0.781 nan 8.230 nan 0.000 0.433 189 Y N -0.858 119.401 120.300 -0.068 0.000 2.448 189 Y HA 0.058 4.608 4.550 -0.000 0.000 0.289 189 Y C 2.413 178.270 175.900 -0.072 0.000 1.114 189 Y CA 1.007 59.051 58.100 -0.094 0.000 1.235 189 Y CB -0.930 37.477 38.460 -0.088 0.000 1.045 189 Y HN 0.410 nan 8.280 nan 0.000 0.554 190 T N -5.355 109.253 114.554 0.089 0.000 3.069 190 T HA 0.243 4.593 4.350 -0.000 0.000 0.252 190 T C 1.276 175.992 174.700 0.028 0.000 1.053 190 T CA 0.743 62.869 62.100 0.043 0.000 0.964 190 T CB 0.067 68.954 68.868 0.032 0.000 1.005 190 T HN 0.076 nan 8.240 nan 0.000 0.532 191 S N -0.592 115.126 115.700 0.030 0.000 3.113 191 S HA 0.243 4.713 4.470 -0.000 0.000 0.265 191 S C 1.591 176.219 174.600 0.046 0.000 1.079 191 S CA 0.119 58.343 58.200 0.039 0.000 0.892 191 S CB 0.211 63.439 63.200 0.047 0.000 0.880 191 S HN 0.234 nan 8.310 nan 0.000 0.444 192 V N 2.626 122.560 119.914 0.033 0.000 2.346 192 V HA 0.074 4.194 4.120 -0.000 0.000 0.244 192 V C 2.043 178.123 176.094 -0.023 0.000 1.037 192 V CA 1.436 63.756 62.300 0.034 0.000 1.029 192 V CB -0.511 31.344 31.823 0.054 0.000 0.663 192 V HN 0.344 nan 8.190 nan 0.000 0.454 193 L N 0.572 121.758 121.223 -0.062 0.000 2.109 193 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 193 L C -0.102 176.742 176.870 -0.043 0.000 1.086 193 L CA 1.279 56.060 54.840 -0.098 0.000 0.760 193 L CB -1.504 40.446 42.059 -0.182 0.000 0.910 193 L HN 0.362 nan 8.230 nan 0.000 0.437 194 P HA -0.121 nan 4.420 nan 0.000 0.228 194 P C 0.813 178.128 177.300 0.024 0.000 1.151 194 P CA 1.224 64.328 63.100 0.007 0.000 0.770 194 P CB 0.053 31.754 31.700 0.003 0.000 0.786 195 N N 0.102 118.818 118.700 0.026 0.000 2.240 195 N HA 0.040 4.780 4.740 -0.000 0.000 0.187 195 N C 1.931 177.420 175.510 -0.034 0.000 1.042 195 N CA 0.623 53.711 53.050 0.064 0.000 0.861 195 N CB -0.837 37.738 38.487 0.147 0.000 1.026 195 N HN 0.022 nan 8.380 nan 0.000 0.441 196 L N 1.057 122.193 121.223 -0.146 0.000 2.129 196 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 196 L C 1.962 178.755 176.870 -0.129 0.000 1.087 196 L CA 0.777 55.457 54.840 -0.266 0.000 0.757 196 L CB -0.370 41.539 42.059 -0.250 0.000 0.896 196 L HN 0.201 nan 8.230 nan 0.000 0.434 197 L N -0.422 120.775 121.223 -0.043 0.000 2.622 197 L HA -0.015 4.324 4.340 -0.000 0.000 0.233 197 L C 0.692 177.581 176.870 0.031 0.000 1.156 197 L CA -0.302 54.550 54.840 0.019 0.000 0.866 197 L CB -0.207 41.895 42.059 0.072 0.000 0.980 197 L HN 0.001 nan 8.230 nan 0.000 0.448 198 V N 1.236 121.161 119.914 0.018 0.000 2.673 198 V HA 0.026 4.146 4.120 -0.000 0.000 0.303 198 V C -1.848 174.265 176.094 0.031 0.000 1.046 198 V CA -1.089 61.235 62.300 0.040 0.000 1.126 198 V CB 0.343 32.200 31.823 0.057 0.000 0.934 198 V HN 0.065 nan 8.190 nan 0.000 0.487 199 P HA 0.187 nan 4.420 nan 0.000 0.260 199 P C 0.900 178.217 177.300 0.029 0.000 1.185 199 P CA 1.567 64.688 63.100 0.034 0.000 0.763 199 P CB 0.338 32.062 31.700 0.040 0.000 0.776 200 G N 3.335 112.146 108.800 0.019 0.000 2.254 200 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.225 200 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.225 200 G C 0.956 175.864 174.900 0.012 0.000 1.003 200 G CA 0.027 45.138 45.100 0.019 0.000 0.622 200 G HN 0.400 nan 8.290 nan 0.000 0.507 201 I N 1.467 122.036 120.570 -0.001 0.000 2.163 201 I HA -0.101 4.069 4.170 -0.000 0.000 0.240 201 I C 3.040 179.106 176.117 -0.085 0.000 1.081 201 I CA 1.818 63.095 61.300 -0.038 0.000 1.353 201 I CB -1.792 36.153 38.000 -0.092 0.000 1.054 201 I HN 0.417 nan 8.210 nan 0.000 0.407 202 c N 1.370 119.915 118.600 -0.090 0.000 2.398 202 c HA -0.180 4.389 4.570 -0.000 0.000 0.276 202 c C 2.710 176.773 174.090 -0.046 0.000 1.222 202 c CA 0.961 57.238 56.329 -0.086 0.000 1.746 202 c CB -1.217 41.261 42.510 -0.053 0.000 2.039 202 c HN 0.552 nan 8.230 nan 0.000 0.470 203 E N 1.820 122.006 120.200 -0.023 0.000 2.038 203 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 203 E C 2.379 178.979 176.600 0.001 0.000 1.000 203 E CA 1.573 57.969 56.400 -0.007 0.000 0.803 203 E CB -0.580 29.120 29.700 0.000 0.000 0.750 203 E HN 0.673 nan 8.360 nan 0.000 0.448 204 A N 1.619 124.444 122.820 0.009 0.000 1.940 204 A HA -0.168 4.151 4.320 -0.000 0.000 0.219 204 A C 2.278 179.882 177.584 0.032 0.000 1.176 204 A CA 1.259 53.312 52.037 0.027 0.000 0.631 204 A CB -0.685 18.344 19.000 0.049 0.000 0.814 204 A HN 0.186 nan 8.150 nan 0.000 0.446 205 I N -0.784 119.795 120.570 0.015 0.000 2.315 205 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 205 I C 2.427 178.551 176.117 0.012 0.000 1.117 205 I CA 1.432 62.745 61.300 0.021 0.000 1.404 205 I CB -0.298 37.684 38.000 -0.031 0.000 1.071 205 I HN 0.306 nan 8.210 nan 0.000 0.419 206 K N 0.322 120.721 120.400 -0.002 0.000 2.057 206 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 206 K C 2.197 178.802 176.600 0.007 0.000 1.049 206 K CA 1.130 57.417 56.287 -0.001 0.000 0.931 206 K CB -0.126 32.370 32.500 -0.006 0.000 0.714 206 K HN 0.246 nan 8.250 nan 0.000 0.440 207 Q N 0.811 120.617 119.800 0.011 0.000 2.167 207 Q HA -0.009 4.331 4.340 -0.000 0.000 0.202 207 Q C 1.034 177.045 176.000 0.017 0.000 0.970 207 Q CA 0.511 56.322 55.803 0.013 0.000 0.855 207 Q CB -0.330 28.417 28.738 0.014 0.000 0.911 207 Q HN 0.111 nan 8.270 nan 0.000 0.438 208 S N 0.437 116.151 115.700 0.024 0.000 2.558 208 S HA -0.008 4.462 4.470 -0.000 0.000 0.287 208 S C 1.127 175.740 174.600 0.022 0.000 1.321 208 S CA 0.597 58.814 58.200 0.029 0.000 1.048 208 S CB 0.588 63.813 63.200 0.043 0.000 0.844 208 S HN 0.489 nan 8.310 nan 0.000 0.512 209 T N 1.614 116.180 114.554 0.019 0.000 3.069 209 T HA 0.499 4.849 4.350 -0.000 0.000 0.252 209 T C 0.605 175.314 174.700 0.016 0.000 1.053 209 T CA 0.142 62.251 62.100 0.015 0.000 0.964 209 T CB -0.060 68.815 68.868 0.012 0.000 1.005 209 T HN 0.714 nan 8.240 nan 0.000 0.532 210 A N 1.846 124.678 122.820 0.020 0.000 2.429 210 A HA 0.509 4.829 4.320 -0.000 0.000 0.242 210 A C 0.550 178.145 177.584 0.019 0.000 1.088 210 A CA -0.647 51.402 52.037 0.019 0.000 0.784 210 A CB 0.084 19.099 19.000 0.025 0.000 1.038 210 A HN 0.605 nan 8.150 nan 0.000 0.501 211 R N 0.208 120.716 120.500 0.014 0.000 2.265 211 R HA 0.348 4.688 4.340 -0.000 0.000 0.314 211 R C -1.128 175.184 176.300 0.020 0.000 1.053 211 R CA -0.282 55.826 56.100 0.013 0.000 0.931 211 R CB 0.305 30.608 30.300 0.006 0.000 1.024 211 R HN 0.517 nan 8.270 nan 0.000 0.457 212 K N 3.326 123.742 120.400 0.026 0.000 2.263 212 K HA 0.278 4.598 4.320 -0.000 0.000 0.272 212 K C -1.140 175.485 176.600 0.042 0.000 1.033 212 K CA -0.436 55.875 56.287 0.040 0.000 0.884 212 K CB 2.060 34.585 32.500 0.041 0.000 1.107 212 K HN 0.268 nan 8.250 nan 0.000 0.460 213 V N 3.928 123.866 119.914 0.039 0.000 2.417 213 V HA 0.244 4.364 4.120 -0.000 0.000 0.291 213 V C -1.132 175.013 176.094 0.085 0.000 1.024 213 V CA -0.960 61.357 62.300 0.029 0.000 0.861 213 V CB 0.937 32.736 31.823 -0.041 0.000 0.985 213 V HN 0.599 nan 8.190 nan 0.000 0.436 214 Y N 5.899 126.168 120.300 -0.051 0.000 2.385 214 Y HA 0.559 5.108 4.550 -0.000 0.000 0.341 214 Y C -0.029 175.820 175.900 -0.085 0.000 0.965 214 Y CA -1.545 56.526 58.100 -0.049 0.000 1.180 214 Y CB 0.960 39.405 38.460 -0.024 0.000 1.139 214 Y HN 0.577 nan 8.280 nan 0.000 0.502 215 I N 7.670 127.979 120.570 -0.435 0.000 2.311 215 I HA 0.055 4.225 4.170 -0.000 0.000 0.297 215 I C 0.371 175.981 176.117 -0.845 0.000 1.131 215 I CA -0.156 60.802 61.300 -0.569 0.000 1.289 215 I CB -0.191 37.540 38.000 -0.449 0.000 1.446 215 I HN 0.641 nan 8.210 nan 0.000 0.524 216 C N 6.617 125.349 119.300 -0.947 0.000 2.652 216 C HA 0.158 4.618 4.460 -0.000 0.000 0.412 216 C C 0.829 175.600 174.990 -0.364 0.000 1.294 216 C CA -0.536 57.988 59.018 -0.823 0.000 2.127 216 C CB -0.500 26.912 27.740 -0.546 0.000 2.691 216 C HN 0.727 nan 8.230 nan 0.000 0.615 217 N N 2.106 120.615 118.700 -0.318 0.000 2.441 217 N HA 0.298 5.038 4.740 -0.000 0.000 0.251 217 N C -0.104 175.280 175.510 -0.210 0.000 1.242 217 N CA -0.232 52.707 53.050 -0.186 0.000 0.898 217 N CB 0.566 38.995 38.487 -0.097 0.000 1.100 217 N HN 0.536 nan 8.380 nan 0.000 0.443 221 Q N 0.578 120.390 119.800 0.019 0.000 2.285 221 Q HA 0.464 4.804 4.340 -0.000 0.000 0.269 221 Q C -1.125 174.879 176.000 0.007 0.000 1.030 221 Q CA -0.899 54.918 55.803 0.023 0.000 0.788 221 Q CB 2.164 30.912 28.738 0.016 0.000 1.266 221 Q HN 0.701 nan 8.270 nan 0.000 0.438 222 N N 0.594 119.308 118.700 0.024 0.000 2.411 222 N HA 0.096 4.836 4.740 -0.000 0.000 0.261 222 N C 0.809 176.323 175.510 0.007 0.000 1.248 222 N CA 2.129 55.190 53.050 0.018 0.000 0.885 222 N CB 0.382 38.882 38.487 0.021 0.000 1.062 222 N HN 0.853 nan 8.380 nan 0.000 0.471 223 G N 2.211 111.014 108.800 0.005 0.000 2.143 223 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 223 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 223 G C 0.455 175.348 174.900 -0.010 0.000 0.991 223 G CA 0.672 45.771 45.100 -0.000 0.000 0.689 223 G HN 0.686 nan 8.290 nan 0.000 0.522 224 E N -2.388 117.798 120.200 -0.025 0.000 3.293 224 E HA 0.093 4.442 4.350 -0.000 0.000 0.218 224 E C 1.370 177.873 176.600 -0.163 0.000 1.112 224 E CA 0.729 57.124 56.400 -0.007 0.000 1.642 224 E CB 0.435 30.155 29.700 0.033 0.000 1.630 224 E HN 0.637 nan 8.360 nan 0.000 0.820 225 T N -0.137 114.210 114.554 -0.345 0.000 3.442 225 T HA 0.262 4.611 4.350 -0.000 0.000 0.295 225 T C -0.750 173.727 174.700 -0.371 0.000 1.007 225 T CA -0.528 61.011 62.100 -0.935 0.000 0.962 225 T CB -0.291 68.092 68.868 -0.808 0.000 1.187 225 T HN -0.203 nan 8.240 nan 0.000 0.490 226 D N 1.801 122.156 120.400 -0.076 0.000 2.487 226 D HA 0.428 5.068 4.640 -0.000 0.000 0.243 226 D C 1.577 178.024 176.300 0.245 0.000 1.154 226 D CA 1.772 55.826 54.000 0.091 0.000 0.876 226 D CB 0.159 41.009 40.800 0.083 0.000 1.161 226 D HN 0.489 nan 8.370 nan 0.000 0.478 227 G N 1.672 110.601 108.800 0.214 0.000 2.234 227 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 227 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 227 G C 0.166 175.242 174.900 0.293 0.000 0.987 227 G CA -0.243 44.989 45.100 0.219 0.000 0.625 227 G HN 0.575 nan 8.290 nan 0.000 0.532 228 Y N 2.391 122.745 120.300 0.090 0.000 2.597 228 Y HA 0.311 4.861 4.550 -0.000 0.000 0.336 228 Y C 1.791 177.807 175.900 0.195 0.000 1.216 228 Y CA 0.381 58.549 58.100 0.114 0.000 1.463 228 Y CB 0.614 39.071 38.460 -0.004 0.000 1.303 228 Y HN 0.345 nan 8.280 nan 0.000 0.576 229 T N -1.114 113.612 114.554 0.287 0.000 2.893 229 T HA 0.550 4.900 4.350 -0.000 0.000 0.279 229 T C 1.195 176.068 174.700 0.289 0.000 0.991 229 T CA -0.383 61.845 62.100 0.214 0.000 0.950 229 T CB 1.268 70.207 68.868 0.117 0.000 1.223 229 T HN 0.679 nan 8.240 nan 0.000 0.585 230 A N 0.883 123.793 122.820 0.151 0.000 1.908 230 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 230 A C 2.616 180.324 177.584 0.206 0.000 1.181 230 A CA 2.448 54.556 52.037 0.119 0.000 0.627 230 A CB -1.606 17.427 19.000 0.055 0.000 0.818 230 A HN 1.169 nan 8.150 nan 0.000 0.445 231 S N -0.132 115.659 115.700 0.152 0.000 2.423 231 S HA -0.155 4.315 4.470 -0.000 0.000 0.231 231 S C 1.347 176.018 174.600 0.117 0.000 1.014 231 S CA 1.304 59.578 58.200 0.124 0.000 0.965 231 S CB -0.455 62.791 63.200 0.077 0.000 0.785 231 S HN 0.501 nan 8.310 nan 0.000 0.495 232 D N 1.454 121.924 120.400 0.118 0.000 2.144 232 D HA -0.067 4.573 4.640 -0.000 0.000 0.199 232 D C 1.757 178.116 176.300 0.098 0.000 0.984 232 D CA 1.391 55.374 54.000 -0.029 0.000 0.834 232 D CB -0.488 40.160 40.800 -0.254 0.000 0.955 232 D HN 0.566 nan 8.370 nan 0.000 0.465 233 H N 0.377 119.567 119.070 0.199 0.000 2.299 233 H HA 0.044 4.600 4.556 -0.000 0.000 0.302 233 H C 2.204 177.577 175.328 0.074 0.000 1.078 233 H CA 0.618 56.792 56.048 0.209 0.000 1.323 233 H CB -0.451 29.482 29.762 0.285 0.000 1.381 233 H HN 0.017 nan 8.280 nan 0.000 0.498 234 L N 0.282 121.645 121.223 0.234 0.000 2.013 234 L HA -0.309 4.031 4.340 -0.000 0.000 0.212 234 L C 2.380 179.251 176.870 0.001 0.000 1.073 234 L CA 1.611 56.479 54.840 0.047 0.000 0.753 234 L CB -0.217 41.906 42.059 0.108 0.000 0.890 234 L HN 0.323 nan 8.230 nan 0.000 0.432 235 Q N -0.045 119.780 119.800 0.042 0.000 2.014 235 Q HA -0.238 4.102 4.340 -0.000 0.000 0.207 235 Q C 2.116 178.149 176.000 0.055 0.000 0.993 235 Q CA 2.592 58.412 55.803 0.029 0.000 0.850 235 Q CB -0.547 28.199 28.738 0.013 0.000 0.916 235 Q HN 0.548 nan 8.270 nan 0.000 0.417 236 A N 0.084 122.958 122.820 0.090 0.000 1.997 236 A HA -0.131 4.189 4.320 -0.000 0.000 0.221 236 A C 1.257 178.961 177.584 0.199 0.000 1.172 236 A CA 1.213 53.374 52.037 0.206 0.000 0.645 236 A CB -0.834 18.279 19.000 0.188 0.000 0.813 236 A HN 0.459 nan 8.150 nan 0.000 0.454 240 H N -0.272 118.810 119.070 0.021 0.000 2.436 240 H HA 0.225 4.781 4.556 -0.000 0.000 0.294 240 H C 1.736 177.061 175.328 -0.005 0.000 1.048 240 H CA 1.370 57.434 56.048 0.026 0.000 1.353 240 H CB 0.389 30.181 29.762 0.050 0.000 1.414 240 H HN 0.171 nan 8.280 nan 0.000 0.536 241 c N -0.696 117.957 118.600 0.087 0.000 3.097 241 c HA 0.583 5.153 4.570 -0.000 0.000 0.335 241 c C 1.125 175.212 174.090 -0.005 0.000 1.283 241 c CA 0.702 57.041 56.329 0.017 0.000 1.778 241 c CB -0.342 42.151 42.510 -0.029 0.000 2.365 241 c HN 0.867 nan 8.230 nan 0.000 0.627 242 G N 0.545 109.342 108.800 -0.005 0.000 2.592 242 G HA2 0.031 3.991 3.960 -0.000 0.000 0.684 242 G HA3 0.031 3.991 3.960 -0.000 0.000 0.684 242 G C -0.497 174.393 174.900 -0.016 0.000 1.291 242 G CA -0.309 44.784 45.100 -0.012 0.000 0.891 242 G HN 1.141 nan 8.290 nan 0.000 0.544 243 V N -1.429 118.477 119.914 -0.013 0.000 2.881 243 V HA 0.753 4.872 4.120 -0.000 0.000 0.303 243 V C 1.664 177.751 176.094 -0.012 0.000 1.070 243 V CA 0.825 63.117 62.300 -0.012 0.000 1.074 243 V CB 0.873 32.691 31.823 -0.007 0.000 1.012 243 V HN 3.033 nan 8.190 nan 0.000 0.482 244 G N 2.588 111.382 108.800 -0.011 0.000 2.132 244 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.228 244 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.228 244 G C 0.094 174.986 174.900 -0.013 0.000 1.000 244 G CA 0.438 45.533 45.100 -0.008 0.000 0.693 244 G HN 1.284 nan 8.290 nan 0.000 0.515 245 I N -0.629 119.926 120.570 -0.025 0.000 3.708 245 I HA 0.450 4.620 4.170 -0.000 0.000 0.302 245 I C 0.586 176.684 176.117 -0.032 0.000 1.255 245 I CA 0.311 61.587 61.300 -0.040 0.000 1.362 245 I CB 1.036 38.996 38.000 -0.067 0.000 1.100 245 I HN 0.059 nan 8.210 nan 0.000 0.434 246 V N 1.599 121.500 119.914 -0.022 0.000 2.638 246 V HA 0.353 4.473 4.120 -0.000 0.000 0.306 246 V C -0.122 175.983 176.094 0.019 0.000 1.052 246 V CA -0.662 61.641 62.300 0.004 0.000 0.885 246 V CB 1.785 33.602 31.823 -0.010 0.000 0.999 246 V HN 0.053 nan 8.190 nan 0.000 0.424 247 D N 1.006 121.424 120.400 0.030 0.000 2.414 247 D HA 0.146 4.785 4.640 -0.000 0.000 0.237 247 D C -0.109 176.209 176.300 0.031 0.000 0.975 247 D CA 0.799 54.813 54.000 0.024 0.000 0.917 247 D CB 0.661 41.473 40.800 0.019 0.000 1.061 247 D HN 0.565 nan 8.370 nan 0.000 0.480 248 D N 0.268 120.691 120.400 0.038 0.000 2.619 248 D HA 0.368 5.008 4.640 -0.000 0.000 0.241 248 D C -0.510 175.825 176.300 0.057 0.000 1.087 248 D CA -0.458 53.564 54.000 0.036 0.000 0.851 248 D CB 2.965 43.775 40.800 0.016 0.000 1.474 248 D HN -0.012 nan 8.370 nan 0.000 0.478 249 I N 1.721 122.325 120.570 0.057 0.000 2.378 249 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 249 I C -1.186 174.908 176.117 -0.038 0.000 0.992 249 I CA -0.844 60.489 61.300 0.054 0.000 1.154 249 I CB 1.472 39.551 38.000 0.133 0.000 1.315 249 I HN 0.188 nan 8.210 nan 0.000 0.448 250 L N 9.293 130.428 121.223 -0.146 0.000 2.264 250 L HA 0.615 4.954 4.340 -0.000 0.000 0.289 250 L C -0.818 175.949 176.870 -0.172 0.000 1.044 250 L CA -0.463 54.261 54.840 -0.192 0.000 0.807 250 L CB 1.223 43.049 42.059 -0.388 0.000 1.192 250 L HN 0.571 nan 8.230 nan 0.000 0.425 251 V N 1.474 121.389 119.914 0.002 0.000 3.001 251 V HA 0.427 4.547 4.120 -0.000 0.000 0.314 251 V C -0.512 175.739 176.094 0.262 0.000 1.099 251 V CA -0.818 61.519 62.300 0.062 0.000 0.989 251 V CB 1.666 33.500 31.823 0.018 0.000 1.040 251 V HN 0.803 nan 8.190 nan 0.000 0.434 252 H N 2.084 121.213 119.070 0.099 0.000 2.872 252 H HA 0.381 4.937 4.556 -0.000 0.000 0.273 252 H C 0.891 176.182 175.328 -0.062 0.000 1.205 252 H CA 0.343 56.424 56.048 0.055 0.000 1.342 252 H CB 1.079 30.808 29.762 -0.054 0.000 1.469 252 H HN 1.071 nan 8.280 nan 0.000 0.487 253 G N 4.481 113.082 108.800 -0.332 0.000 3.327 253 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.240 253 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.240 253 G C 0.174 174.842 174.900 -0.386 0.000 1.222 253 G CA -0.187 44.747 45.100 -0.277 0.000 0.871 253 G HN 0.497 nan 8.290 nan 0.000 0.525 254 E N 0.047 119.789 120.200 -0.764 0.000 2.316 254 E HA 0.421 4.771 4.350 -0.000 0.000 0.258 254 E C -2.478 173.916 176.600 -0.343 0.000 0.952 254 E CA -1.896 54.171 56.400 -0.555 0.000 0.818 254 E CB 1.317 30.590 29.700 -0.713 0.000 1.260 254 E HN -0.082 nan 8.360 nan 0.000 0.416 255 P HA 0.310 nan 4.420 nan 0.000 0.276 255 P C -0.614 176.719 177.300 0.054 0.000 1.261 255 P CA -0.389 62.704 63.100 -0.013 0.000 0.800 255 P CB 0.541 32.255 31.700 0.022 0.000 1.066 256 I N -0.020 120.574 120.570 0.041 0.000 2.493 256 I HA 0.234 4.404 4.170 -0.000 0.000 0.298 256 I C 0.412 176.555 176.117 0.044 0.000 0.998 256 I CA -0.361 60.957 61.300 0.030 0.000 1.137 256 I CB 1.369 39.343 38.000 -0.045 0.000 1.310 256 I HN 0.319 nan 8.210 nan 0.000 0.445 257 S N 2.932 118.668 115.700 0.060 0.000 2.563 257 S HA 0.018 4.488 4.470 -0.000 0.000 0.284 257 S C 0.641 175.269 174.600 0.046 0.000 1.331 257 S CA -0.179 58.056 58.200 0.059 0.000 1.047 257 S CB 0.384 63.622 63.200 0.064 0.000 0.859 257 S HN 0.597 nan 8.310 nan 0.000 0.514 258 D N 2.126 122.551 120.400 0.042 0.000 2.221 258 D HA -0.029 4.611 4.640 -0.000 0.000 0.204 258 D C 1.831 178.158 176.300 0.045 0.000 0.982 258 D CA 1.754 55.777 54.000 0.039 0.000 0.857 258 D CB -0.375 40.444 40.800 0.032 0.000 0.934 258 D HN 0.725 nan 8.370 nan 0.000 0.475 259 T N -0.530 114.053 114.554 0.048 0.000 2.732 259 T HA -0.067 4.282 4.350 -0.000 0.000 0.261 259 T C 2.193 176.938 174.700 0.075 0.000 1.040 259 T CA 0.577 62.708 62.100 0.051 0.000 1.145 259 T CB -0.362 68.532 68.868 0.044 0.000 0.866 259 T HN -0.035 nan 8.240 nan 0.000 0.427 260 V N 1.678 121.646 119.914 0.091 0.000 2.295 260 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 260 V C 2.504 178.724 176.094 0.210 0.000 1.049 260 V CA 1.802 64.197 62.300 0.159 0.000 1.024 260 V CB -0.545 31.348 31.823 0.117 0.000 0.648 260 V HN 0.418 nan 8.190 nan 0.000 0.447 261 K N 0.398 120.861 120.400 0.105 0.000 2.113 261 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 261 K C 2.015 178.688 176.600 0.120 0.000 1.047 261 K CA 1.807 58.144 56.287 0.084 0.000 0.928 261 K CB -0.359 32.164 32.500 0.039 0.000 0.716 261 K HN 0.456 nan 8.250 nan 0.000 0.446 262 A N 0.833 123.712 122.820 0.098 0.000 1.930 262 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 262 A C 2.008 179.636 177.584 0.072 0.000 1.176 262 A CA 1.390 53.471 52.037 0.074 0.000 0.632 262 A CB -0.421 18.608 19.000 0.049 0.000 0.819 262 A HN 0.361 nan 8.150 nan 0.000 0.445 263 K N -1.457 118.990 120.400 0.079 0.000 2.057 263 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 263 K C 1.727 178.295 176.600 -0.053 0.000 1.049 263 K CA 1.741 58.027 56.287 -0.002 0.000 0.931 263 K CB -0.327 32.153 32.500 -0.033 0.000 0.714 263 K HN 0.540 nan 8.250 nan 0.000 0.440 264 Y N 0.304 120.601 120.300 -0.005 0.000 2.263 264 Y HA -0.097 4.453 4.550 -0.000 0.000 0.292 264 Y C 2.355 178.255 175.900 0.000 0.000 1.130 264 Y CA 1.146 59.242 58.100 -0.005 0.000 1.179 264 Y CB -0.245 38.209 38.460 -0.010 0.000 0.998 264 Y HN 0.194 nan 8.280 nan 0.000 0.532 265 A N 0.346 123.259 122.820 0.156 0.000 1.978 265 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 265 A C 1.787 179.402 177.584 0.051 0.000 1.170 265 A CA 1.425 53.516 52.037 0.091 0.000 0.636 265 A CB -0.526 18.516 19.000 0.070 0.000 0.810 265 A HN 0.341 nan 8.150 nan 0.000 0.448 266 K N -0.556 119.861 120.400 0.028 0.000 2.878 266 K HA 0.068 4.388 4.320 -0.000 0.000 0.242 266 K C 0.250 176.843 176.600 -0.012 0.000 0.985 266 K CA 0.616 56.904 56.287 0.002 0.000 1.168 266 K CB -0.123 32.367 32.500 -0.016 0.000 0.993 266 K HN 0.623 nan 8.250 nan 0.000 0.476 267 E N 0.226 120.431 120.200 0.008 0.000 2.866 267 E HA 0.032 4.382 4.350 -0.000 0.000 0.149 267 E C -1.086 175.535 176.600 0.034 0.000 0.884 267 E CA -0.031 56.371 56.400 0.002 0.000 1.393 267 E CB 0.296 29.974 29.700 -0.036 0.000 0.986 267 E HN 0.055 nan 8.360 nan 0.000 0.440 268 K N -0.285 120.141 120.400 0.043 0.000 3.077 268 K HA -0.221 4.099 4.320 -0.000 0.000 0.264 268 K C -0.830 175.812 176.600 0.069 0.000 1.008 268 K CA 0.722 57.039 56.287 0.050 0.000 0.740 268 K CB -1.442 31.080 32.500 0.036 0.000 1.273 268 K HN 0.198 nan 8.250 nan 0.000 0.477 269 A N 1.389 124.270 122.820 0.102 0.000 2.343 269 A HA 0.548 4.867 4.320 -0.000 0.000 0.308 269 A C -0.405 177.244 177.584 0.108 0.000 1.092 269 A CA -0.738 51.376 52.037 0.129 0.000 0.751 269 A CB 0.946 20.091 19.000 0.242 0.000 1.203 269 A HN 0.265 nan 8.150 nan 0.000 0.452 270 E N 2.169 122.407 120.200 0.063 0.000 2.320 270 E HA 0.501 4.850 4.350 -0.000 0.000 0.264 270 E C -2.721 173.875 176.600 -0.008 0.000 0.923 270 E CA -2.156 54.266 56.400 0.035 0.000 0.796 270 E CB 1.459 31.189 29.700 0.049 0.000 1.262 270 E HN 0.386 nan 8.360 nan 0.000 0.428 271 P HA 0.001 nan 4.420 nan 0.000 0.269 271 P C -0.845 176.450 177.300 -0.007 0.000 1.209 271 P CA -0.158 62.910 63.100 -0.053 0.000 0.776 271 P CB 0.473 32.148 31.700 -0.041 0.000 0.876 272 V N 5.263 125.164 119.914 -0.022 0.000 2.405 272 V HA 0.104 4.224 4.120 -0.000 0.000 0.264 272 V C 0.838 176.939 176.094 0.013 0.000 1.048 272 V CA -0.160 62.148 62.300 0.013 0.000 0.966 272 V CB -0.325 31.454 31.823 -0.073 0.000 1.015 272 V HN 0.430 nan 8.190 nan 0.000 0.477 273 I N 5.102 125.699 120.570 0.045 0.000 2.710 273 I HA 0.061 4.231 4.170 -0.000 0.000 0.286 273 I C 0.079 176.217 176.117 0.036 0.000 1.181 273 I CA 0.179 61.500 61.300 0.036 0.000 1.430 273 I CB 1.031 39.060 38.000 0.048 0.000 1.367 273 I HN 0.287 nan 8.210 nan 0.000 0.577 274 V N 5.142 125.070 119.914 0.023 0.000 2.304 274 V HA 0.104 4.224 4.120 -0.000 0.000 0.269 274 V C -0.693 175.428 176.094 0.045 0.000 1.036 274 V CA -0.788 61.527 62.300 0.026 0.000 0.840 274 V CB 0.770 32.595 31.823 0.005 0.000 1.036 274 V HN 0.701 nan 8.190 nan 0.000 0.466 275 D N 3.554 123.991 120.400 0.062 0.000 2.494 275 D HA 0.171 4.811 4.640 -0.000 0.000 0.217 275 D C 1.053 177.412 176.300 0.099 0.000 1.153 275 D CA -0.554 53.498 54.000 0.086 0.000 0.954 275 D CB 0.790 41.639 40.800 0.080 0.000 1.034 275 D HN 0.344 nan 8.370 nan 0.000 0.518 276 E N 1.221 121.478 120.200 0.096 0.000 2.169 276 E HA -0.283 4.067 4.350 -0.000 0.000 0.202 276 E C 0.998 177.592 176.600 -0.009 0.000 1.016 276 E CA 1.535 57.953 56.400 0.031 0.000 0.817 276 E CB -0.237 29.457 29.700 -0.010 0.000 0.736 276 E HN 0.665 nan 8.360 nan 0.000 0.462 277 H N 0.540 119.618 119.070 0.013 0.000 2.276 277 H HA 0.034 4.590 4.556 -0.000 0.000 0.301 277 H C 2.195 177.532 175.328 0.015 0.000 1.073 277 H CA 1.512 57.568 56.048 0.012 0.000 1.311 277 H CB -0.102 29.665 29.762 0.009 0.000 1.379 277 H HN 0.026 nan 8.280 nan 0.000 0.494 278 K N -0.095 120.395 120.400 0.151 0.000 2.152 278 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 278 K C 1.824 178.462 176.600 0.062 0.000 1.048 278 K CA 0.852 57.191 56.287 0.086 0.000 0.933 278 K CB -0.113 32.428 32.500 0.069 0.000 0.721 278 K HN 0.034 nan 8.250 nan 0.000 0.447 279 L N 1.496 122.755 121.223 0.060 0.000 2.017 279 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 279 L C 2.231 179.117 176.870 0.028 0.000 1.073 279 L CA 1.751 56.619 54.840 0.047 0.000 0.745 279 L CB -0.503 41.583 42.059 0.045 0.000 0.894 279 L HN 0.070 nan 8.230 nan 0.000 0.432 280 K N -0.863 119.541 120.400 0.007 0.000 2.211 280 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 280 K C 1.970 178.575 176.600 0.007 0.000 1.050 280 K CA 1.082 57.363 56.287 -0.009 0.000 0.945 280 K CB -0.008 32.461 32.500 -0.053 0.000 0.732 280 K HN 0.293 nan 8.250 nan 0.000 0.451 281 A N 1.087 123.920 122.820 0.023 0.000 1.930 281 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 281 A C 1.845 179.441 177.584 0.021 0.000 1.175 281 A CA 0.974 53.027 52.037 0.027 0.000 0.627 281 A CB -0.420 18.604 19.000 0.039 0.000 0.815 281 A HN 0.323 nan 8.150 nan 0.000 0.443 282 L N -0.568 120.670 121.223 0.024 0.000 2.650 282 L HA 0.120 4.460 4.340 -0.000 0.000 0.235 282 L C 1.551 178.431 176.870 0.016 0.000 1.149 282 L CA 0.445 55.298 54.840 0.021 0.000 0.887 282 L CB -0.564 41.512 42.059 0.028 0.000 1.021 282 L HN 0.591 nan 8.230 nan 0.000 0.441 283 G N 0.869 109.678 108.800 0.014 0.000 2.176 283 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.252 283 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.252 283 G C 0.136 175.044 174.900 0.013 0.000 1.024 283 G CA 0.356 45.463 45.100 0.011 0.000 0.755 283 G HN 0.331 nan 8.290 nan 0.000 0.507 284 V N -2.265 117.661 119.914 0.019 0.000 2.919 284 V HA 1.012 5.132 4.120 -0.000 0.000 0.316 284 V C 0.743 176.849 176.094 0.020 0.000 1.077 284 V CA -0.208 62.107 62.300 0.024 0.000 0.977 284 V CB 1.939 33.787 31.823 0.042 0.000 1.039 284 V HN 1.259 nan 8.190 nan 0.000 0.441 285 G N 1.095 109.907 108.800 0.020 0.000 2.476 285 G HA2 0.553 4.513 3.960 -0.000 0.000 0.286 285 G HA3 0.553 4.513 3.960 -0.000 0.000 0.286 285 G C -0.334 174.579 174.900 0.021 0.000 1.177 285 G CA -0.397 44.712 45.100 0.015 0.000 0.870 285 G HN 0.948 nan 8.290 nan 0.000 0.528 286 T N 2.097 116.662 114.554 0.017 0.000 2.770 286 T HA 0.357 4.707 4.350 -0.000 0.000 0.283 286 T C -0.083 174.640 174.700 0.038 0.000 0.988 286 T CA -0.303 61.811 62.100 0.024 0.000 0.957 286 T CB 1.081 69.958 68.868 0.016 0.000 0.930 286 T HN 0.207 nan 8.240 nan 0.000 0.443 287 I N 3.401 124.003 120.570 0.054 0.000 2.307 287 I HA 0.330 4.500 4.170 -0.000 0.000 0.287 287 I C 0.508 176.752 176.117 0.211 0.000 1.054 287 I CA -0.250 61.117 61.300 0.112 0.000 1.218 287 I CB 0.524 38.570 38.000 0.076 0.000 1.398 287 I HN 0.511 nan 8.210 nan 0.000 0.475 288 S N 5.777 121.577 115.700 0.167 0.000 2.473 288 S HA 0.695 5.164 4.470 -0.000 0.000 0.307 288 S C -0.844 173.750 174.600 -0.011 0.000 1.094 288 S CA -0.308 57.969 58.200 0.128 0.000 1.070 288 S CB 1.470 64.683 63.200 0.022 0.000 1.019 288 S HN 0.705 nan 8.310 nan 0.000 0.480 289 D N 1.519 121.780 120.400 -0.232 0.000 2.769 289 D HA 0.084 4.724 4.640 -0.000 0.000 0.309 289 D C -1.892 173.999 176.300 -0.682 0.000 1.315 289 D CA -0.486 53.150 54.000 -0.607 0.000 0.780 289 D CB 0.647 40.801 40.800 -1.076 0.000 1.312 289 D HN 0.566 nan 8.370 nan 0.000 0.437 290 Y N 1.703 121.664 120.300 -0.565 0.000 2.640 290 Y HA 0.248 4.798 4.550 -0.000 0.000 0.355 290 Y C 0.132 175.938 175.900 -0.157 0.000 1.088 290 Y CA 0.153 58.091 58.100 -0.271 0.000 1.443 290 Y CB -0.140 38.242 38.460 -0.130 0.000 1.224 290 Y HN 0.148 nan 8.280 nan 0.000 0.516 291 F N 4.643 124.845 119.950 0.421 0.000 2.684 291 F HA 0.244 4.770 4.527 -0.000 0.000 0.298 291 F C 0.011 175.949 175.800 0.231 0.000 1.120 291 F CA -0.391 57.810 58.000 0.334 0.000 1.332 291 F CB -0.078 39.075 39.000 0.254 0.000 0.986 291 F HN 0.232 nan 8.300 nan 0.000 0.524 292 V N -0.920 119.159 119.914 0.275 0.000 3.182 292 V HA 0.911 5.031 4.120 -0.000 0.000 0.308 292 V C -1.301 174.901 176.094 0.181 0.000 1.240 292 V CA -1.509 60.796 62.300 0.008 0.000 1.063 292 V CB 2.543 34.075 31.823 -0.486 0.000 1.076 292 V HN 0.014 nan 8.190 nan 0.000 0.446 293 L N -1.738 119.530 121.223 0.074 0.000 2.505 293 L HA 0.744 5.084 4.340 -0.000 0.000 0.259 293 L C -0.616 176.282 176.870 0.047 0.000 0.952 293 L CA -0.673 54.229 54.840 0.103 0.000 0.840 293 L CB 1.633 43.751 42.059 0.098 0.000 1.358 293 L HN 0.792 nan 8.230 nan 0.000 0.409 294 E N 2.180 122.413 120.200 0.056 0.000 2.383 294 E HA 0.348 4.698 4.350 -0.000 0.000 0.264 294 E C -0.765 175.860 176.600 0.041 0.000 1.050 294 E CA -0.292 56.137 56.400 0.047 0.000 0.896 294 E CB 0.605 30.337 29.700 0.054 0.000 0.982 294 E HN 0.473 nan 8.360 nan 0.000 0.424 295 Q N 2.729 122.554 119.800 0.042 0.000 3.484 295 Q HA 0.116 4.456 4.340 -0.000 0.000 0.255 295 Q C -1.391 174.626 176.000 0.028 0.000 0.909 295 Q CA -0.224 55.599 55.803 0.033 0.000 0.774 295 Q CB 0.732 29.489 28.738 0.032 0.000 1.431 295 Q HN 0.690 nan 8.270 nan 0.000 0.423 296 D N 1.868 122.283 120.400 0.026 0.000 2.778 296 D HA -0.155 4.485 4.640 -0.000 0.000 0.246 296 D C -0.558 175.754 176.300 0.020 0.000 1.107 296 D CA 1.057 55.067 54.000 0.017 0.000 0.732 296 D CB -0.575 40.229 40.800 0.008 0.000 1.055 296 D HN 0.595 nan 8.370 nan 0.000 0.429 297 D N -1.797 118.626 120.400 0.040 0.000 3.076 297 D HA -0.190 4.450 4.640 -0.000 0.000 0.218 297 D C 0.229 176.593 176.300 0.106 0.000 1.156 297 D CA 1.373 55.410 54.000 0.062 0.000 0.921 297 D CB -1.422 39.394 40.800 0.027 0.000 1.113 297 D HN 0.709 nan 8.370 nan 0.000 0.418 298 V N -2.319 117.659 119.914 0.106 0.000 2.656 298 V HA 0.684 4.804 4.120 -0.000 0.000 0.307 298 V C -0.223 175.955 176.094 0.141 0.000 1.051 298 V CA -1.103 61.297 62.300 0.167 0.000 0.893 298 V CB 2.377 34.238 31.823 0.064 0.000 0.999 298 V HN -0.099 nan 8.190 nan 0.000 0.426 299 L N 5.701 127.022 121.223 0.163 0.000 2.276 299 L HA 0.717 5.056 4.340 -0.000 0.000 0.286 299 L C 0.483 177.321 176.870 -0.054 0.000 1.061 299 L CA 0.164 54.989 54.840 -0.024 0.000 0.807 299 L CB 1.089 43.025 42.059 -0.205 0.000 1.177 299 L HN 1.030 nan 8.230 nan 0.000 0.429 300 R N 0.859 121.320 120.500 -0.064 0.000 2.892 300 R HA 0.478 4.818 4.340 -0.000 0.000 0.265 300 R C 0.240 176.499 176.300 -0.068 0.000 1.025 300 R CA -0.685 55.389 56.100 -0.043 0.000 0.982 300 R CB 0.871 31.184 30.300 0.022 0.000 1.185 300 R HN 0.496 nan 8.270 nan 0.000 0.484 301 H N 0.267 119.334 119.070 -0.005 0.000 2.529 301 H HA 0.070 4.626 4.556 -0.000 0.000 0.277 301 H C -0.335 175.030 175.328 0.061 0.000 0.999 301 H CA 1.201 57.251 56.048 0.003 0.000 1.256 301 H CB 0.092 29.832 29.762 -0.036 0.000 1.402 301 H HN 0.813 nan 8.280 nan 0.000 0.566 302 N N -0.799 118.011 118.700 0.184 0.000 2.590 302 N HA -0.213 4.527 4.740 -0.000 0.000 0.273 302 N C 0.837 176.445 175.510 0.163 0.000 1.210 302 N CA -0.002 53.151 53.050 0.173 0.000 0.676 302 N CB -0.618 37.999 38.487 0.215 0.000 0.881 302 N HN 0.440 nan 8.380 nan 0.000 0.550 303 A N 1.907 124.799 122.820 0.120 0.000 1.892 303 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 303 A C 2.189 179.841 177.584 0.113 0.000 1.188 303 A CA 2.266 54.351 52.037 0.080 0.000 0.631 303 A CB -0.735 18.315 19.000 0.084 0.000 0.822 303 A HN 0.760 nan 8.150 nan 0.000 0.447 304 S N -0.191 115.633 115.700 0.207 0.000 2.377 304 S HA -0.263 4.206 4.470 -0.000 0.000 0.224 304 S C 1.988 176.754 174.600 0.277 0.000 1.042 304 S CA 1.806 60.205 58.200 0.330 0.000 1.086 304 S CB -0.414 62.927 63.200 0.235 0.000 0.995 304 S HN 0.637 nan 8.310 nan 0.000 0.428 305 K N 0.520 121.061 120.400 0.235 0.000 2.009 305 K HA -0.110 4.210 4.320 -0.000 0.000 0.210 305 K C 2.146 178.905 176.600 0.264 0.000 1.049 305 K CA 1.597 58.052 56.287 0.280 0.000 0.929 305 K CB -0.452 32.256 32.500 0.347 0.000 0.714 305 K HN 0.186 nan 8.250 nan 0.000 0.440 306 V N 0.634 120.628 119.914 0.134 0.000 2.295 306 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 306 V C 2.192 178.145 176.094 -0.236 0.000 1.049 306 V CA 1.950 64.144 62.300 -0.177 0.000 1.024 306 V CB -0.454 31.184 31.823 -0.309 0.000 0.648 306 V HN 0.294 nan 8.190 nan 0.000 0.447 307 S N -0.697 114.831 115.700 -0.286 0.000 2.359 307 S HA -0.284 4.185 4.470 -0.000 0.000 0.224 307 S C 2.013 176.276 174.600 -0.562 0.000 1.035 307 S CA 1.923 59.770 58.200 -0.588 0.000 1.018 307 S CB -0.326 62.188 63.200 -1.143 0.000 0.876 307 S HN 0.697 nan 8.310 nan 0.000 0.448 308 E N 0.773 120.782 120.200 -0.318 0.000 2.058 308 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 308 E C 2.237 178.828 176.600 -0.015 0.000 0.997 308 E CA 1.076 57.464 56.400 -0.021 0.000 0.801 308 E CB -0.237 29.579 29.700 0.194 0.000 0.746 308 E HN 0.487 nan 8.360 nan 0.000 0.450 309 A N 1.500 124.327 122.820 0.011 0.000 1.851 309 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 309 A C 2.278 179.829 177.584 -0.055 0.000 1.195 309 A CA 1.806 53.862 52.037 0.032 0.000 0.622 309 A CB -1.041 18.014 19.000 0.092 0.000 0.831 309 A HN 0.532 nan 8.150 nan 0.000 0.444 310 I N -2.472 118.012 120.570 -0.143 0.000 2.567 310 I HA -0.095 4.075 4.170 -0.000 0.000 0.257 310 I C 1.187 177.243 176.117 -0.102 0.000 1.184 310 I CA 1.291 62.509 61.300 -0.137 0.000 1.451 310 I CB -0.298 37.591 38.000 -0.185 0.000 1.089 310 I HN 0.187 nan 8.210 nan 0.000 0.441 311 L N 1.458 122.615 121.223 -0.110 0.000 2.672 311 L HA 0.304 4.644 4.340 -0.000 0.000 0.236 311 L C 0.231 177.090 176.870 -0.020 0.000 1.186 311 L CA 0.046 54.844 54.840 -0.070 0.000 0.977 311 L CB -0.980 41.027 42.059 -0.086 0.000 1.203 311 L HN 0.401 nan 8.230 nan 0.000 0.448 312 E N 0.000 120.191 120.200 -0.015 0.000 2.725 312 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 312 E CA 0.000 56.405 56.400 0.008 0.000 0.976 312 E CB 0.000 29.706 29.700 0.010 0.000 0.812 312 E HN 0.000 nan 8.360 nan 0.000 0.440