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 2jbm_1_B DATA FIRST_RESID 4 DATA SEQUENCE DAEGLALLLP PVTLAALVDS WLREDCPGLN YAALVSGAGP SQAALWAKSP DATA SEQUENCE GVLAGQPFFD AIFTQLNCQV SWFLPEGSKL VPVARVAEVR GPAHCLLLGE DATA SEQUENCE RVALNTLARC SGIASAAAAA VEAARGAGWT GHVAGTRKTT PGFRLVEKYG DATA SEQUENCE LLVGGAASHR YDLGGLVMVK DNHVVAAGGV EKAVRAARQA ADFALKVEVE DATA SEQUENCE CSSLQEAVQA AEAGADLVLL DNFKPEELHP TATVLKAQFP SVAVEASGGI DATA SEQUENCE TLDNLPQFCG PHIDVISMGM LTQAAPALDF SLKLFAKEV 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.272 176.300 -0.047 0.000 2.045 4 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 4 D CB 0.000 40.783 40.800 -0.029 0.000 0.688 5 A N 3.270 126.055 122.820 -0.057 0.000 1.948 5 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 5 A C 1.628 179.179 177.584 -0.055 0.000 1.177 5 A CA 1.731 53.722 52.037 -0.076 0.000 0.636 5 A CB -0.446 18.505 19.000 -0.081 0.000 0.815 5 A HN 0.741 nan 8.150 nan 0.000 0.449 6 E N -0.964 119.210 120.200 -0.043 0.000 2.204 6 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 6 E C 1.908 178.495 176.600 -0.022 0.000 0.989 6 E CA 0.664 57.041 56.400 -0.039 0.000 0.824 6 E CB -0.271 29.407 29.700 -0.037 0.000 0.756 6 E HN 0.631 nan 8.360 nan 0.000 0.477 7 G N 0.623 109.412 108.800 -0.017 0.000 2.712 7 G HA2 -0.086 3.873 3.960 -0.000 0.000 0.212 7 G HA3 -0.086 3.873 3.960 -0.000 0.000 0.212 7 G C 1.385 176.291 174.900 0.011 0.000 1.142 7 G CA -0.129 44.966 45.100 -0.009 0.000 0.789 7 G HN 0.060 nan 8.290 nan 0.000 0.535 8 L N 0.927 122.167 121.223 0.029 0.000 2.275 8 L HA 0.052 4.392 4.340 -0.000 0.000 0.215 8 L C 3.038 180.035 176.870 0.212 0.000 1.119 8 L CA 1.385 56.279 54.840 0.090 0.000 0.790 8 L CB -1.202 40.862 42.059 0.008 0.000 0.919 8 L HN 0.324 nan 8.230 nan 0.000 0.443 9 A N 0.125 123.031 122.820 0.144 0.000 2.019 9 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 9 A C 2.269 179.818 177.584 -0.057 0.000 1.164 9 A CA 0.872 52.909 52.037 -0.000 0.000 0.644 9 A CB -0.472 18.481 19.000 -0.078 0.000 0.805 9 A HN 0.403 nan 8.150 nan 0.000 0.449 10 L N -0.705 120.507 121.223 -0.019 0.000 2.353 10 L HA -0.150 4.190 4.340 -0.000 0.000 0.220 10 L C 2.057 178.908 176.870 -0.033 0.000 1.133 10 L CA 0.647 55.468 54.840 -0.033 0.000 0.798 10 L CB -0.613 41.433 42.059 -0.020 0.000 0.922 10 L HN 0.389 nan 8.230 nan 0.000 0.445 11 L N -0.174 121.046 121.223 -0.006 0.000 2.456 11 L HA -0.062 4.278 4.340 -0.000 0.000 0.224 11 L C 0.672 177.517 176.870 -0.042 0.000 1.148 11 L CA 0.477 55.315 54.840 -0.003 0.000 0.825 11 L CB -0.118 41.980 42.059 0.065 0.000 0.937 11 L HN 0.230 nan 8.230 nan 0.000 0.450 12 L N 0.956 122.120 121.223 -0.097 0.000 2.277 12 L HA 0.363 4.703 4.340 -0.000 0.000 0.284 12 L C -2.211 174.578 176.870 -0.136 0.000 1.028 12 L CA -1.968 52.781 54.840 -0.152 0.000 0.835 12 L CB 0.622 42.477 42.059 -0.340 0.000 1.215 12 L HN -0.205 nan 8.230 nan 0.000 0.425 13 P HA 0.122 nan 4.420 nan 0.000 0.271 13 P C -1.919 175.323 177.300 -0.097 0.000 1.216 13 P CA -1.162 61.887 63.100 -0.084 0.000 0.771 13 P CB 0.321 31.982 31.700 -0.065 0.000 0.864 14 P HA -0.103 nan 4.420 nan 0.000 0.219 14 P C 1.169 178.418 177.300 -0.085 0.000 1.150 14 P CA 0.954 63.998 63.100 -0.093 0.000 0.814 14 P CB 0.095 31.751 31.700 -0.073 0.000 0.787 15 V N 0.440 120.312 119.914 -0.071 0.000 2.453 15 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 15 V C 2.587 178.636 176.094 -0.074 0.000 1.048 15 V CA 2.428 64.689 62.300 -0.066 0.000 1.049 15 V CB -1.902 29.890 31.823 -0.052 0.000 0.672 15 V HN 0.171 nan 8.190 nan 0.000 0.457 16 T N 0.690 115.202 114.554 -0.070 0.000 2.684 16 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 16 T C 1.925 176.569 174.700 -0.094 0.000 1.036 16 T CA 1.546 63.607 62.100 -0.066 0.000 1.148 16 T CB -0.316 68.526 68.868 -0.043 0.000 0.863 16 T HN 0.272 nan 8.240 nan 0.000 0.436 17 L N 0.724 121.884 121.223 -0.104 0.000 2.012 17 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 17 L C 3.129 179.892 176.870 -0.177 0.000 1.073 17 L CA 1.405 56.169 54.840 -0.128 0.000 0.748 17 L CB -0.824 41.140 42.059 -0.159 0.000 0.891 17 L HN 0.281 nan 8.230 nan 0.000 0.431 18 A N 0.049 122.784 122.820 -0.141 0.000 1.883 18 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 18 A C 2.525 180.006 177.584 -0.173 0.000 1.186 18 A CA 1.896 53.850 52.037 -0.137 0.000 0.624 18 A CB -0.703 18.239 19.000 -0.096 0.000 0.822 18 A HN 0.430 nan 8.150 nan 0.000 0.444 19 A N -0.841 121.882 122.820 -0.161 0.000 1.902 19 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 19 A C 2.110 179.536 177.584 -0.264 0.000 1.181 19 A CA 1.728 53.667 52.037 -0.163 0.000 0.623 19 A CB -0.597 18.336 19.000 -0.112 0.000 0.818 19 A HN 0.482 nan 8.150 nan 0.000 0.443 20 L N -0.198 120.803 121.223 -0.370 0.000 1.976 20 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 20 L C 2.565 178.718 176.870 -1.195 0.000 1.071 20 L CA 1.837 56.254 54.840 -0.705 0.000 0.746 20 L CB -0.774 40.883 42.059 -0.669 0.000 0.890 20 L HN 0.183 nan 8.230 nan 0.000 0.432 21 V N -0.051 119.307 119.914 -0.927 0.000 2.324 21 V HA -0.348 3.772 4.120 -0.000 0.000 0.250 21 V C 2.264 178.186 176.094 -0.286 0.000 1.060 21 V CA 2.049 63.998 62.300 -0.585 0.000 1.042 21 V CB -0.698 30.969 31.823 -0.259 0.000 0.650 21 V HN 0.471 nan 8.190 nan 0.000 0.450 22 D N 0.116 120.371 120.400 -0.243 0.000 2.117 22 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 22 D C 2.430 178.675 176.300 -0.092 0.000 0.987 22 D CA 1.769 55.691 54.000 -0.130 0.000 0.829 22 D CB -0.387 40.347 40.800 -0.109 0.000 0.961 22 D HN 0.613 nan 8.370 nan 0.000 0.460 23 S N -0.283 115.327 115.700 -0.149 0.000 2.382 23 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 23 S C 1.941 176.610 174.600 0.114 0.000 1.027 23 S CA 0.598 58.773 58.200 -0.041 0.000 0.991 23 S CB -0.649 62.520 63.200 -0.053 0.000 0.823 23 S HN 0.270 nan 8.310 nan 0.000 0.469 24 W N 1.660 122.959 121.300 -0.001 0.000 2.381 24 W HA 0.281 4.941 4.660 -0.000 0.000 0.301 24 W C 2.235 178.732 176.519 -0.036 0.000 1.205 24 W CA -0.327 57.009 57.345 -0.014 0.000 1.285 24 W CB -1.290 28.167 29.460 -0.006 0.000 1.133 24 W HN 0.328 nan 8.180 nan 0.000 0.521 25 L N -0.106 121.223 121.223 0.175 0.000 2.093 25 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 25 L C 2.761 179.659 176.870 0.046 0.000 1.085 25 L CA 1.352 56.232 54.840 0.067 0.000 0.755 25 L CB -0.769 41.295 42.059 0.009 0.000 0.904 25 L HN -0.087 nan 8.230 nan 0.000 0.435 26 R N 0.437 120.964 120.500 0.044 0.000 2.081 26 R HA -0.229 4.111 4.340 -0.000 0.000 0.235 26 R C 2.230 178.555 176.300 0.043 0.000 1.131 26 R CA 1.814 57.933 56.100 0.031 0.000 0.960 26 R CB -0.153 30.160 30.300 0.022 0.000 0.856 26 R HN 0.376 nan 8.270 nan 0.000 0.436 27 E N 0.108 120.349 120.200 0.069 0.000 2.097 27 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 27 E C 1.227 177.850 176.600 0.039 0.000 1.000 27 E CA 1.946 58.382 56.400 0.059 0.000 0.804 27 E CB -0.129 29.619 29.700 0.082 0.000 0.740 27 E HN 0.272 nan 8.360 nan 0.000 0.454 28 D N -1.045 119.379 120.400 0.041 0.000 2.289 28 D HA -0.035 4.605 4.640 -0.000 0.000 0.207 28 D C -0.549 175.767 176.300 0.027 0.000 0.966 28 D CA 0.350 54.365 54.000 0.025 0.000 0.868 28 D CB 0.326 41.135 40.800 0.016 0.000 0.943 28 D HN 0.083 nan 8.370 nan 0.000 0.514 29 C N 1.322 120.637 119.300 0.025 0.000 3.452 29 C HA 0.367 4.827 4.460 -0.000 0.000 0.251 29 C C -1.795 173.202 174.990 0.011 0.000 1.160 29 C CA -1.105 57.925 59.018 0.019 0.000 1.328 29 C CB 0.478 28.223 27.740 0.008 0.000 1.819 29 C HN 0.131 nan 8.230 nan 0.000 0.543 30 P HA 0.171 nan 4.420 nan 0.000 0.231 30 P C 0.848 178.149 177.300 0.001 0.000 1.168 30 P CA 1.183 64.291 63.100 0.013 0.000 0.779 30 P CB 0.596 32.309 31.700 0.023 0.000 0.844 31 G N -0.189 108.606 108.800 -0.009 0.000 3.359 31 G HA2 0.463 4.423 3.960 -0.000 0.000 0.187 31 G HA3 0.463 4.423 3.960 -0.000 0.000 0.187 31 G C -0.802 174.032 174.900 -0.111 0.000 1.294 31 G CA -0.528 44.549 45.100 -0.038 0.000 0.769 31 G HN 0.035 nan 8.290 nan 0.000 0.733 32 L N 1.392 122.477 121.223 -0.230 0.000 2.397 32 L HA 0.284 4.624 4.340 -0.000 0.000 0.271 32 L C -0.100 176.463 176.870 -0.512 0.000 1.148 32 L CA -0.522 54.052 54.840 -0.443 0.000 0.825 32 L CB 0.926 42.532 42.059 -0.754 0.000 1.117 32 L HN 0.391 nan 8.230 nan 0.000 0.456 33 N N 1.497 120.002 118.700 -0.324 0.000 3.105 33 N HA 0.110 4.850 4.740 -0.000 0.000 0.256 33 N C 0.567 176.006 175.510 -0.120 0.000 1.174 33 N CA -0.176 52.785 53.050 -0.149 0.000 1.030 33 N CB 0.082 38.551 38.487 -0.030 0.000 1.305 33 N HN 0.374 nan 8.380 nan 0.000 0.509 34 Y N 1.130 121.445 120.300 0.024 0.000 2.193 34 Y HA -0.235 4.315 4.550 -0.000 0.000 0.285 34 Y C 2.261 178.174 175.900 0.022 0.000 1.166 34 Y CA 1.572 59.683 58.100 0.018 0.000 1.181 34 Y CB -0.391 38.077 38.460 0.014 0.000 0.976 34 Y HN 0.561 nan 8.280 nan 0.000 0.520 35 A N 0.227 123.156 122.820 0.181 0.000 2.121 35 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 35 A C 2.405 180.046 177.584 0.093 0.000 1.154 35 A CA 1.206 53.315 52.037 0.121 0.000 0.679 35 A CB -1.062 18.002 19.000 0.106 0.000 0.795 35 A HN 0.440 nan 8.150 nan 0.000 0.458 36 A N 0.153 123.025 122.820 0.086 0.000 1.948 36 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 36 A C 2.011 179.606 177.584 0.019 0.000 1.177 36 A CA 1.541 53.627 52.037 0.081 0.000 0.636 36 A CB -0.564 18.478 19.000 0.070 0.000 0.815 36 A HN 0.517 nan 8.150 nan 0.000 0.449 37 L N -0.592 120.644 121.223 0.021 0.000 2.362 37 L HA -0.104 4.236 4.340 -0.000 0.000 0.219 37 L C 2.245 179.126 176.870 0.019 0.000 1.134 37 L CA 0.515 55.360 54.840 0.008 0.000 0.807 37 L CB -0.436 41.639 42.059 0.028 0.000 0.927 37 L HN 0.255 nan 8.230 nan 0.000 0.447 38 V N -0.628 119.309 119.914 0.039 0.000 2.407 38 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 38 V C 2.541 178.654 176.094 0.033 0.000 1.041 38 V CA 1.870 64.192 62.300 0.037 0.000 1.040 38 V CB -0.136 31.716 31.823 0.048 0.000 0.671 38 V HN 0.577 nan 8.190 nan 0.000 0.455 39 S N -0.543 115.183 115.700 0.043 0.000 2.458 39 S HA 0.340 4.810 4.470 -0.000 0.000 0.223 39 S C 1.305 175.923 174.600 0.030 0.000 1.019 39 S CA 0.617 58.844 58.200 0.045 0.000 0.937 39 S CB 0.117 63.361 63.200 0.072 0.000 0.788 39 S HN 1.223 nan 8.310 nan 0.000 0.511 40 G N 1.013 109.815 108.800 0.004 0.000 2.782 40 G HA2 0.126 4.086 3.960 -0.000 0.000 0.228 40 G HA3 0.126 4.086 3.960 -0.000 0.000 0.228 40 G C 0.407 175.294 174.900 -0.021 0.000 1.372 40 G CA -0.229 44.846 45.100 -0.042 0.000 0.862 40 G HN 1.340 nan 8.290 nan 0.000 0.547 41 A N 0.000 122.791 122.820 -0.048 0.000 2.430 41 A HA 0.693 5.013 4.320 -0.000 0.000 0.243 41 A C 1.621 179.255 177.584 0.084 0.000 1.254 41 A CA 1.438 53.513 52.037 0.063 0.000 0.914 41 A CB -0.306 18.663 19.000 -0.052 0.000 0.998 41 A HN 2.406 nan 8.150 nan 0.000 0.515 42 G N 1.211 110.033 108.800 0.037 0.000 2.391 42 G HA2 0.377 4.337 3.960 -0.000 0.000 0.234 42 G HA3 0.377 4.337 3.960 -0.000 0.000 0.234 42 G C -2.735 172.171 174.900 0.011 0.000 1.284 42 G CA -0.565 44.544 45.100 0.015 0.000 0.873 42 G HN 0.157 nan 8.290 nan 0.000 0.549 43 P HA 0.139 nan 4.420 nan 0.000 0.264 43 P C -0.221 177.043 177.300 -0.060 0.000 1.193 43 P CA 0.359 63.442 63.100 -0.027 0.000 0.763 43 P CB 0.967 32.652 31.700 -0.026 0.000 0.810 44 S N 2.136 117.782 115.700 -0.090 0.000 2.697 44 S HA 0.619 5.089 4.470 -0.000 0.000 0.289 44 S C -0.993 173.475 174.600 -0.219 0.000 1.149 44 S CA -0.734 57.373 58.200 -0.153 0.000 0.850 44 S CB 1.650 64.777 63.200 -0.122 0.000 1.151 44 S HN 0.312 nan 8.310 nan 0.000 0.491 45 Q N 0.147 119.721 119.800 -0.377 0.000 2.359 45 Q HA 0.814 5.154 4.340 -0.000 0.000 0.274 45 Q C -1.311 174.391 176.000 -0.496 0.000 1.074 45 Q CA -0.590 54.951 55.803 -0.438 0.000 0.810 45 Q CB 2.248 30.654 28.738 -0.553 0.000 1.342 45 Q HN 0.810 nan 8.270 nan 0.000 0.427 46 A N 0.872 123.602 122.820 -0.149 0.000 2.422 46 A HA 0.900 5.220 4.320 -0.000 0.000 0.302 46 A C -1.335 176.379 177.584 0.216 0.000 1.041 46 A CA -0.588 51.503 52.037 0.089 0.000 0.708 46 A CB 1.423 20.426 19.000 0.005 0.000 1.257 46 A HN 0.715 nan 8.150 nan 0.000 0.414 47 A N 1.333 124.362 122.820 0.349 0.000 2.301 47 A HA 0.642 4.962 4.320 -0.000 0.000 0.312 47 A C -0.586 176.961 177.584 -0.063 0.000 1.182 47 A CA -0.426 51.635 52.037 0.039 0.000 0.826 47 A CB 0.511 19.428 19.000 -0.138 0.000 1.134 47 A HN 1.560 nan 8.150 nan 0.000 0.501 48 L N 2.538 123.626 121.223 -0.226 0.000 2.265 48 L HA 0.654 4.994 4.340 -0.000 0.000 0.288 48 L C -1.321 175.445 176.870 -0.172 0.000 1.058 48 L CA -0.126 54.655 54.840 -0.099 0.000 0.809 48 L CB 0.143 42.072 42.059 -0.217 0.000 1.179 48 L HN 0.666 nan 8.230 nan 0.000 0.429 49 W N 4.563 125.983 121.300 0.199 0.000 2.587 49 W HA 0.738 5.398 4.660 -0.000 0.000 0.324 49 W C -0.275 176.402 176.519 0.263 0.000 1.040 49 W CA -0.801 56.658 57.345 0.190 0.000 1.222 49 W CB 1.802 31.337 29.460 0.125 0.000 1.381 49 W HN 0.708 nan 8.180 nan 0.000 0.483 50 A N 3.113 126.190 122.820 0.427 0.000 2.260 50 A HA 0.461 4.781 4.320 -0.000 0.000 0.308 50 A C 0.361 177.983 177.584 0.064 0.000 1.254 50 A CA -0.573 51.551 52.037 0.144 0.000 0.874 50 A CB 0.593 19.684 19.000 0.151 0.000 1.153 50 A HN 0.842 nan 8.150 nan 0.000 0.527 51 K N 1.033 121.387 120.400 -0.077 0.000 2.358 51 K HA 0.209 4.529 4.320 -0.000 0.000 0.200 51 K C -0.149 176.397 176.600 -0.090 0.000 1.030 51 K CA 0.298 56.560 56.287 -0.042 0.000 1.097 51 K CB 0.698 33.186 32.500 -0.020 0.000 0.862 51 K HN 0.550 nan 8.250 nan 0.000 0.534 52 S N 1.754 117.353 115.700 -0.169 0.000 2.536 52 S HA 0.444 4.914 4.470 -0.000 0.000 0.298 52 S C -2.646 171.894 174.600 -0.099 0.000 1.083 52 S CA -1.388 56.731 58.200 -0.135 0.000 0.995 52 S CB 1.904 64.996 63.200 -0.180 0.000 1.058 52 S HN -0.018 nan 8.310 nan 0.000 0.488 53 P HA 0.622 nan 4.420 nan 0.000 0.276 53 P C 0.278 177.566 177.300 -0.021 0.000 1.252 53 P CA 0.056 63.142 63.100 -0.023 0.000 0.802 53 P CB 0.894 32.588 31.700 -0.009 0.000 1.035 54 G N -0.724 108.078 108.800 0.003 0.000 2.334 54 G HA2 0.190 4.150 3.960 -0.000 0.000 0.249 54 G HA3 0.190 4.150 3.960 -0.000 0.000 0.249 54 G C -1.851 173.072 174.900 0.038 0.000 1.327 54 G CA -0.490 44.621 45.100 0.018 0.000 0.979 54 G HN 0.458 nan 8.290 nan 0.000 0.471 55 V N 0.806 120.753 119.914 0.055 0.000 2.540 55 V HA 0.619 4.739 4.120 -0.000 0.000 0.302 55 V C -0.112 176.046 176.094 0.106 0.000 1.035 55 V CA -0.654 61.682 62.300 0.060 0.000 0.873 55 V CB 1.476 33.318 31.823 0.033 0.000 0.992 55 V HN 0.914 nan 8.190 nan 0.000 0.428 56 L N 5.173 126.461 121.223 0.109 0.000 2.361 56 L HA 0.712 5.052 4.340 -0.000 0.000 0.278 56 L C 0.218 177.121 176.870 0.055 0.000 1.113 56 L CA 0.581 55.504 54.840 0.138 0.000 0.849 56 L CB 0.349 42.468 42.059 0.100 0.000 1.155 56 L HN 0.847 nan 8.230 nan 0.000 0.452 57 A N 3.410 126.284 122.820 0.089 0.000 2.488 57 A HA 0.726 5.046 4.320 -0.000 0.000 0.298 57 A C 0.354 178.044 177.584 0.177 0.000 1.044 57 A CA 0.101 52.196 52.037 0.097 0.000 0.693 57 A CB 1.470 20.520 19.000 0.084 0.000 1.272 57 A HN 1.550 nan 8.150 nan 0.000 0.402 58 G N 0.567 109.547 108.800 0.301 0.000 2.183 58 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.168 58 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.168 58 G C 0.678 175.711 174.900 0.221 0.000 1.008 58 G CA 0.490 45.832 45.100 0.404 0.000 0.677 58 G HN 0.738 nan 8.290 nan 0.000 0.498 59 Q N 0.159 119.893 119.800 -0.109 0.000 2.096 59 Q HA -0.153 4.187 4.340 -0.000 0.000 0.208 59 Q C -0.311 175.682 176.000 -0.010 0.000 0.993 59 Q CA 2.232 57.832 55.803 -0.339 0.000 0.862 59 Q CB -0.585 27.531 28.738 -1.037 0.000 0.915 59 Q HN 0.516 nan 8.270 nan 0.000 0.416 60 P HA -0.161 nan 4.420 nan 0.000 0.218 60 P C 0.686 177.836 177.300 -0.249 0.000 1.148 60 P CA 1.316 64.238 63.100 -0.296 0.000 0.822 60 P CB -0.142 31.171 31.700 -0.645 0.000 0.784 61 F N -2.208 117.767 119.950 0.042 0.000 2.163 61 F HA -0.017 4.510 4.527 -0.000 0.000 0.297 61 F C 2.337 178.287 175.800 0.250 0.000 1.094 61 F CA 0.746 58.835 58.000 0.148 0.000 1.290 61 F CB -1.217 37.915 39.000 0.220 0.000 1.017 61 F HN -0.191 nan 8.300 nan 0.000 0.483 62 F N 1.570 121.732 119.950 0.354 0.000 2.091 62 F HA -0.274 4.253 4.527 -0.000 0.000 0.299 62 F C 2.098 178.113 175.800 0.358 0.000 1.103 62 F CA 1.834 60.047 58.000 0.355 0.000 1.228 62 F CB -0.387 38.903 39.000 0.483 0.000 0.984 62 F HN -0.113 nan 8.300 nan 0.000 0.477 63 D N 0.355 121.115 120.400 0.600 0.000 2.097 63 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 63 D C 2.360 178.782 176.300 0.203 0.000 0.989 63 D CA 1.538 55.791 54.000 0.422 0.000 0.827 63 D CB -0.775 40.232 40.800 0.345 0.000 0.966 63 D HN 0.378 nan 8.370 nan 0.000 0.456 64 A N 0.535 123.426 122.820 0.119 0.000 1.902 64 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 64 A C 2.376 179.958 177.584 -0.002 0.000 1.181 64 A CA 0.964 53.020 52.037 0.030 0.000 0.623 64 A CB -0.764 18.226 19.000 -0.017 0.000 0.818 64 A HN 0.202 nan 8.150 nan 0.000 0.443 65 I N -1.725 118.830 120.570 -0.025 0.000 2.118 65 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 65 I C 2.327 178.269 176.117 -0.291 0.000 1.070 65 I CA 1.797 62.980 61.300 -0.196 0.000 1.327 65 I CB -0.421 37.376 38.000 -0.338 0.000 1.034 65 I HN 0.363 nan 8.210 nan 0.000 0.405 66 F N 0.287 120.173 119.950 -0.106 0.000 2.186 66 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 66 F C 2.685 178.444 175.800 -0.068 0.000 1.090 66 F CA 1.348 59.277 58.000 -0.117 0.000 1.307 66 F CB -0.721 38.182 39.000 -0.163 0.000 1.019 66 F HN -0.014 nan 8.300 nan 0.000 0.489 67 T N -0.663 113.960 114.554 0.115 0.000 2.720 67 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 67 T C 1.904 176.613 174.700 0.014 0.000 1.037 67 T CA 1.212 63.346 62.100 0.057 0.000 1.144 67 T CB -0.248 68.644 68.868 0.040 0.000 0.864 67 T HN 0.150 nan 8.240 nan 0.000 0.444 68 Q N 0.450 120.240 119.800 -0.016 0.000 2.291 68 Q HA 0.097 4.437 4.340 -0.000 0.000 0.206 68 Q C 1.751 177.730 176.000 -0.034 0.000 0.976 68 Q CA 0.850 56.630 55.803 -0.037 0.000 0.875 68 Q CB -0.287 28.413 28.738 -0.063 0.000 0.927 68 Q HN 0.511 nan 8.270 nan 0.000 0.450 69 L N 0.547 121.756 121.223 -0.023 0.000 2.818 69 L HA 0.154 4.494 4.340 -0.000 0.000 0.243 69 L C -0.229 176.637 176.870 -0.006 0.000 1.185 69 L CA -0.270 54.555 54.840 -0.025 0.000 0.988 69 L CB 0.036 42.079 42.059 -0.027 0.000 1.292 69 L HN 0.108 nan 8.230 nan 0.000 0.519 70 N N -0.515 118.190 118.700 0.008 0.000 2.735 70 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 70 N C -0.401 175.114 175.510 0.008 0.000 1.083 70 N CA 0.658 53.711 53.050 0.005 0.000 0.703 70 N CB -1.839 36.644 38.487 -0.008 0.000 1.005 70 N HN 0.308 nan 8.380 nan 0.000 0.550 71 C N 0.217 119.544 119.300 0.044 0.000 2.562 71 C HA 0.589 5.049 4.460 -0.000 0.000 0.332 71 C C 0.521 175.512 174.990 0.002 0.000 1.201 71 C CA -0.691 58.331 59.018 0.007 0.000 1.803 71 C CB 2.027 29.774 27.740 0.012 0.000 2.328 71 C HN 0.263 nan 8.230 nan 0.000 0.500 72 Q N 0.571 120.329 119.800 -0.070 0.000 2.365 72 Q HA 0.747 5.087 4.340 -0.000 0.000 0.269 72 Q C -1.133 174.786 176.000 -0.136 0.000 1.061 72 Q CA -0.402 55.368 55.803 -0.056 0.000 0.816 72 Q CB 1.766 30.477 28.738 -0.044 0.000 1.325 72 Q HN 0.530 nan 8.270 nan 0.000 0.446 73 V N 1.154 121.003 119.914 -0.109 0.000 2.495 73 V HA 0.636 4.756 4.120 -0.000 0.000 0.298 73 V C -0.655 175.253 176.094 -0.310 0.000 1.031 73 V CA -0.746 61.390 62.300 -0.273 0.000 0.871 73 V CB 2.019 33.717 31.823 -0.209 0.000 0.988 73 V HN 0.754 nan 8.190 nan 0.000 0.432 74 S N 3.549 118.968 115.700 -0.468 0.000 2.474 74 S HA 0.520 4.990 4.470 -0.000 0.000 0.321 74 S C -1.046 173.083 174.600 -0.785 0.000 1.080 74 S CA -0.544 57.422 58.200 -0.391 0.000 1.106 74 S CB 0.636 63.720 63.200 -0.194 0.000 0.984 74 S HN 0.636 nan 8.310 nan 0.000 0.464 75 W N 2.536 123.613 121.300 -0.372 0.000 2.365 75 W HA 0.446 5.106 4.660 -0.000 0.000 0.316 75 W C 0.128 176.465 176.519 -0.302 0.000 1.164 75 W CA -0.813 56.274 57.345 -0.430 0.000 1.204 75 W CB 0.367 29.702 29.460 -0.209 0.000 1.213 75 W HN 0.653 nan 8.180 nan 0.000 0.539 76 F N 1.776 121.821 119.950 0.158 0.000 2.721 76 F HA 0.363 4.890 4.527 -0.000 0.000 0.301 76 F C 0.266 176.121 175.800 0.091 0.000 1.096 76 F CA -0.393 57.651 58.000 0.074 0.000 1.308 76 F CB -0.477 38.517 39.000 -0.011 0.000 1.086 76 F HN -0.061 nan 8.300 nan 0.000 0.587 77 L N 1.699 123.079 121.223 0.262 0.000 2.431 77 L HA 0.464 4.804 4.340 -0.000 0.000 0.266 77 L C -2.442 174.476 176.870 0.080 0.000 0.978 77 L CA -2.139 52.797 54.840 0.159 0.000 0.822 77 L CB 2.622 44.770 42.059 0.149 0.000 1.310 77 L HN -0.304 nan 8.230 nan 0.000 0.409 78 P HA 0.046 nan 4.420 nan 0.000 0.272 78 P C -0.696 176.538 177.300 -0.111 0.000 1.230 78 P CA -0.381 62.689 63.100 -0.049 0.000 0.788 78 P CB 0.712 32.398 31.700 -0.022 0.000 0.949 79 E N 0.558 120.649 120.200 -0.182 0.000 2.452 79 E HA 0.255 4.605 4.350 -0.000 0.000 0.261 79 E C 1.328 177.873 176.600 -0.091 0.000 0.987 79 E CA 1.521 57.816 56.400 -0.175 0.000 0.926 79 E CB -0.753 28.851 29.700 -0.159 0.000 0.934 79 E HN 0.766 nan 8.360 nan 0.000 0.452 80 G N 3.000 111.758 108.800 -0.070 0.000 2.176 80 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.253 80 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.253 80 G C 0.284 175.174 174.900 -0.017 0.000 0.979 80 G CA 0.255 45.328 45.100 -0.045 0.000 0.641 80 G HN 0.615 nan 8.290 nan 0.000 0.530 81 S N 1.615 117.311 115.700 -0.007 0.000 2.568 81 S HA 0.385 4.855 4.470 -0.000 0.000 0.282 81 S C 0.722 175.344 174.600 0.036 0.000 1.338 81 S CA -0.157 58.055 58.200 0.019 0.000 1.045 81 S CB 0.844 64.067 63.200 0.037 0.000 0.873 81 S HN 0.360 nan 8.310 nan 0.000 0.516 82 K N 2.240 122.661 120.400 0.034 0.000 2.451 82 K HA 0.176 4.496 4.320 -0.000 0.000 0.280 82 K C -0.406 176.227 176.600 0.056 0.000 1.020 82 K CA 0.243 56.553 56.287 0.039 0.000 1.008 82 K CB 0.013 32.531 32.500 0.030 0.000 0.917 82 K HN 0.487 nan 8.250 nan 0.000 0.478 83 L N 2.956 124.214 121.223 0.058 0.000 2.272 83 L HA 0.272 4.612 4.340 -0.000 0.000 0.289 83 L C -0.327 176.571 176.870 0.046 0.000 1.032 83 L CA -0.971 53.909 54.840 0.068 0.000 0.810 83 L CB 1.346 43.446 42.059 0.069 0.000 1.205 83 L HN 0.144 nan 8.230 nan 0.000 0.422 84 V N 4.947 124.894 119.914 0.056 0.000 2.293 84 V HA 0.315 4.435 4.120 -0.000 0.000 0.275 84 V C -1.827 174.303 176.094 0.060 0.000 1.021 84 V CA -1.482 60.846 62.300 0.047 0.000 0.815 84 V CB 0.862 32.712 31.823 0.044 0.000 1.025 84 V HN 0.602 nan 8.190 nan 0.000 0.448 85 P HA 0.260 nan 4.420 nan 0.000 0.274 85 P C -0.490 176.847 177.300 0.060 0.000 1.237 85 P CA -0.169 62.967 63.100 0.060 0.000 0.793 85 P CB 1.367 33.078 31.700 0.019 0.000 0.977 86 V N 1.276 121.237 119.914 0.079 0.000 2.432 86 V HA 0.503 4.623 4.120 -0.000 0.000 0.275 86 V C 0.601 176.861 176.094 0.277 0.000 1.043 86 V CA -0.284 62.101 62.300 0.142 0.000 0.925 86 V CB 0.407 32.263 31.823 0.054 0.000 0.985 86 V HN 0.798 nan 8.190 nan 0.000 0.466 87 A N 5.220 128.252 122.820 0.353 0.000 2.356 87 A HA 0.672 4.992 4.320 -0.000 0.000 0.310 87 A C -0.121 177.619 177.584 0.261 0.000 1.075 87 A CA -0.850 51.365 52.037 0.297 0.000 0.746 87 A CB 0.942 20.050 19.000 0.181 0.000 1.221 87 A HN 0.789 nan 8.150 nan 0.000 0.443 88 R N 2.271 122.728 120.500 -0.072 0.000 2.291 88 R HA 0.308 4.648 4.340 -0.000 0.000 0.333 88 R C 0.703 176.946 176.300 -0.095 0.000 1.082 88 R CA 0.310 56.024 56.100 -0.643 0.000 0.948 88 R CB 0.404 30.176 30.300 -0.880 0.000 1.009 88 R HN 0.788 nan 8.270 nan 0.000 0.460 89 V N 1.083 120.951 119.914 -0.076 0.000 3.523 89 V HA 0.513 4.633 4.120 -0.000 0.000 0.255 89 V C 0.375 176.335 176.094 -0.224 0.000 1.226 89 V CA 0.699 63.036 62.300 0.062 0.000 1.092 89 V CB 0.343 32.263 31.823 0.161 0.000 0.817 89 V HN 0.626 nan 8.190 nan 0.000 0.458 90 A N -0.120 122.355 122.820 -0.575 0.000 2.602 90 A HA 0.778 5.098 4.320 -0.000 0.000 0.290 90 A C -1.191 175.906 177.584 -0.812 0.000 1.114 90 A CA -0.495 50.829 52.037 -1.189 0.000 0.683 90 A CB 1.714 19.827 19.000 -1.477 0.000 1.281 90 A HN 0.373 nan 8.150 nan 0.000 0.416 91 E N 0.298 120.029 120.200 -0.782 0.000 2.222 91 E HA 0.625 4.975 4.350 -0.000 0.000 0.267 91 E C -1.645 174.739 176.600 -0.360 0.000 0.884 91 E CA -0.585 55.641 56.400 -0.289 0.000 0.764 91 E CB 1.959 31.687 29.700 0.047 0.000 1.169 91 E HN 0.486 nan 8.360 nan 0.000 0.413 92 V N 4.323 124.057 119.914 -0.299 0.000 2.513 92 V HA 0.561 4.681 4.120 -0.000 0.000 0.299 92 V C -0.116 175.802 176.094 -0.293 0.000 1.035 92 V CA -0.712 61.349 62.300 -0.398 0.000 0.889 92 V CB 1.549 32.955 31.823 -0.695 0.000 0.988 92 V HN 0.672 nan 8.190 nan 0.000 0.440 93 R N 2.185 122.533 120.500 -0.254 0.000 2.621 93 R HA 0.835 5.175 4.340 -0.000 0.000 0.292 93 R C -0.064 176.145 176.300 -0.152 0.000 0.969 93 R CA -0.484 55.510 56.100 -0.176 0.000 0.887 93 R CB 2.395 32.626 30.300 -0.114 0.000 1.180 93 R HN 1.043 nan 8.270 nan 0.000 0.450 94 G N 2.213 110.940 108.800 -0.122 0.000 2.315 94 G HA2 0.194 4.154 3.960 -0.000 0.000 0.294 94 G HA3 0.194 4.154 3.960 -0.000 0.000 0.294 94 G C -3.172 171.692 174.900 -0.061 0.000 1.300 94 G CA -0.988 44.063 45.100 -0.082 0.000 0.843 94 G HN 0.236 nan 8.290 nan 0.000 0.527 95 P HA 0.322 nan 4.420 nan 0.000 0.265 95 P C 0.995 178.306 177.300 0.019 0.000 1.193 95 P CA 0.768 63.885 63.100 0.029 0.000 0.765 95 P CB 1.142 32.885 31.700 0.073 0.000 0.823 96 A N 4.383 127.255 122.820 0.088 0.000 1.917 96 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 96 A C 1.949 179.589 177.584 0.093 0.000 1.182 96 A CA 1.981 54.056 52.037 0.062 0.000 0.633 96 A CB -1.648 17.390 19.000 0.063 0.000 0.819 96 A HN 0.777 nan 8.150 nan 0.000 0.448 97 H N -1.142 117.935 119.070 0.011 0.000 2.389 97 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 97 H C 2.157 177.505 175.328 0.034 0.000 1.081 97 H CA 1.566 57.627 56.048 0.021 0.000 1.345 97 H CB -1.345 28.424 29.762 0.011 0.000 1.393 97 H HN 0.423 nan 8.280 nan 0.000 0.520 98 C N 1.312 120.257 119.300 -0.592 0.000 2.432 98 C HA -0.027 4.433 4.460 -0.000 0.000 0.277 98 C C 3.302 178.275 174.990 -0.028 0.000 1.249 98 C CA 0.569 59.383 59.018 -0.338 0.000 1.725 98 C CB -1.110 26.429 27.740 -0.335 0.000 2.028 98 C HN 0.454 nan 8.230 nan 0.000 0.477 99 L N 0.392 121.620 121.223 0.009 0.000 2.012 99 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 99 L C 2.477 179.459 176.870 0.188 0.000 1.073 99 L CA 1.563 56.473 54.840 0.117 0.000 0.748 99 L CB -0.596 41.444 42.059 -0.033 0.000 0.891 99 L HN 0.407 nan 8.230 nan 0.000 0.431 100 L N -1.030 120.250 121.223 0.095 0.000 2.313 100 L HA -0.152 4.188 4.340 -0.000 0.000 0.214 100 L C 2.421 179.336 176.870 0.075 0.000 1.119 100 L CA 0.178 55.076 54.840 0.096 0.000 0.809 100 L CB -0.299 41.810 42.059 0.084 0.000 0.933 100 L HN 0.261 nan 8.230 nan 0.000 0.449 101 L N 0.357 121.607 121.223 0.045 0.000 2.109 101 L HA 0.010 4.350 4.340 -0.000 0.000 0.207 101 L C 2.195 179.042 176.870 -0.040 0.000 1.086 101 L CA 1.900 56.745 54.840 0.007 0.000 0.760 101 L CB -0.830 41.216 42.059 -0.022 0.000 0.910 101 L HN 0.079 nan 8.230 nan 0.000 0.437 102 G N -1.481 107.281 108.800 -0.064 0.000 2.623 102 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.214 102 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.214 102 G C 1.348 176.080 174.900 -0.281 0.000 1.138 102 G CA 0.476 45.368 45.100 -0.345 0.000 0.794 102 G HN 0.515 nan 8.290 nan 0.000 0.535 103 E N 0.584 120.811 120.200 0.045 0.000 2.035 103 E HA -0.306 4.044 4.350 -0.000 0.000 0.204 103 E C 2.445 179.080 176.600 0.059 0.000 1.025 103 E CA 1.573 58.063 56.400 0.151 0.000 0.835 103 E CB -0.100 29.699 29.700 0.164 0.000 0.764 103 E HN 0.276 nan 8.360 nan 0.000 0.457 104 R N 0.147 120.664 120.500 0.028 0.000 2.073 104 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 104 R C 2.342 178.628 176.300 -0.024 0.000 1.134 104 R CA 1.592 57.705 56.100 0.022 0.000 0.952 104 R CB -0.749 29.560 30.300 0.014 0.000 0.850 104 R HN 0.176 nan 8.270 nan 0.000 0.433 105 V N 0.814 120.687 119.914 -0.069 0.000 2.343 105 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 105 V C 2.331 178.362 176.094 -0.105 0.000 1.051 105 V CA 1.997 64.239 62.300 -0.098 0.000 1.036 105 V CB -0.897 30.898 31.823 -0.047 0.000 0.654 105 V HN 0.562 nan 8.190 nan 0.000 0.451 106 A N -0.372 122.347 122.820 -0.168 0.000 1.877 106 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 106 A C 2.204 179.860 177.584 0.120 0.000 1.186 106 A CA 1.732 53.664 52.037 -0.175 0.000 0.620 106 A CB -0.523 18.062 19.000 -0.691 0.000 0.822 106 A HN 0.493 nan 8.150 nan 0.000 0.443 107 L N -0.267 121.049 121.223 0.156 0.000 2.046 107 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 107 L C 2.314 179.281 176.870 0.161 0.000 1.077 107 L CA 1.209 56.188 54.840 0.230 0.000 0.747 107 L CB -0.701 41.500 42.059 0.237 0.000 0.896 107 L HN 0.364 nan 8.230 nan 0.000 0.432 108 N N -0.480 118.255 118.700 0.057 0.000 2.120 108 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 108 N C 1.840 177.341 175.510 -0.016 0.000 1.024 108 N CA 1.889 54.928 53.050 -0.018 0.000 0.852 108 N CB -0.560 37.843 38.487 -0.140 0.000 1.003 108 N HN 0.278 nan 8.380 nan 0.000 0.424 109 T N 1.532 116.074 114.554 -0.021 0.000 2.701 109 T HA -0.056 4.294 4.350 -0.000 0.000 0.263 109 T C 2.018 176.811 174.700 0.155 0.000 1.040 109 T CA 0.496 62.623 62.100 0.046 0.000 1.147 109 T CB -0.440 68.418 68.868 -0.018 0.000 0.865 109 T HN 0.048 nan 8.240 nan 0.000 0.426 110 L N 1.323 122.657 121.223 0.184 0.000 2.042 110 L HA -0.019 4.321 4.340 -0.000 0.000 0.210 110 L C 2.636 179.622 176.870 0.193 0.000 1.076 110 L CA 1.814 56.721 54.840 0.112 0.000 0.749 110 L CB -0.886 41.108 42.059 -0.109 0.000 0.893 110 L HN 0.254 nan 8.230 nan 0.000 0.432 111 A N -0.711 122.285 122.820 0.294 0.000 1.902 111 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 111 A C 2.431 180.183 177.584 0.281 0.000 1.181 111 A CA 1.948 54.254 52.037 0.448 0.000 0.623 111 A CB -0.479 18.729 19.000 0.346 0.000 0.818 111 A HN 0.479 nan 8.150 nan 0.000 0.443 112 R N -1.677 118.946 120.500 0.206 0.000 2.075 112 R HA -0.050 4.290 4.340 -0.000 0.000 0.226 112 R C 2.351 178.766 176.300 0.191 0.000 1.114 112 R CA 1.156 57.368 56.100 0.186 0.000 0.972 112 R CB -0.778 29.651 30.300 0.215 0.000 0.869 112 R HN 0.632 nan 8.270 nan 0.000 0.437 113 C N 0.298 119.710 119.300 0.186 0.000 2.432 113 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 113 C C 2.644 177.731 174.990 0.162 0.000 1.249 113 C CA 1.337 60.444 59.018 0.148 0.000 1.725 113 C CB -0.719 27.122 27.740 0.168 0.000 2.028 113 C HN 0.450 nan 8.230 nan 0.000 0.477 114 S N 0.252 116.081 115.700 0.214 0.000 2.383 114 S HA -0.007 4.463 4.470 -0.000 0.000 0.227 114 S C 1.977 176.675 174.600 0.162 0.000 1.026 114 S CA 1.303 59.637 58.200 0.225 0.000 0.981 114 S CB -0.673 62.776 63.200 0.415 0.000 0.818 114 S HN 0.832 nan 8.310 nan 0.000 0.472 115 G N 1.706 110.601 108.800 0.158 0.000 2.418 115 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.217 115 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.217 115 G C 1.331 176.276 174.900 0.076 0.000 1.158 115 G CA 0.668 45.828 45.100 0.100 0.000 0.771 115 G HN 0.481 nan 8.290 nan 0.000 0.545 116 I N 1.212 121.832 120.570 0.082 0.000 2.202 116 I HA -0.106 4.064 4.170 -0.000 0.000 0.242 116 I C 3.294 179.437 176.117 0.042 0.000 1.091 116 I CA 0.874 62.209 61.300 0.059 0.000 1.368 116 I CB -0.216 37.821 38.000 0.063 0.000 1.058 116 I HN 0.235 nan 8.210 nan 0.000 0.410 117 A N 0.206 123.053 122.820 0.045 0.000 1.940 117 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 117 A C 2.474 180.072 177.584 0.023 0.000 1.176 117 A CA 2.327 54.375 52.037 0.019 0.000 0.631 117 A CB -0.730 18.279 19.000 0.016 0.000 0.814 117 A HN 0.408 nan 8.150 nan 0.000 0.446 118 S N -0.141 115.583 115.700 0.040 0.000 2.356 118 S HA -0.019 4.451 4.470 -0.000 0.000 0.223 118 S C 2.337 176.952 174.600 0.025 0.000 1.032 118 S CA 1.173 59.393 58.200 0.033 0.000 1.005 118 S CB -0.515 62.707 63.200 0.037 0.000 0.867 118 S HN 0.816 nan 8.310 nan 0.000 0.449 119 A N 1.767 124.603 122.820 0.026 0.000 1.877 119 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 119 A C 2.381 179.976 177.584 0.018 0.000 1.186 119 A CA 1.773 53.823 52.037 0.021 0.000 0.620 119 A CB -1.199 17.815 19.000 0.022 0.000 0.822 119 A HN 0.513 nan 8.150 nan 0.000 0.443 120 A N -0.098 122.732 122.820 0.017 0.000 1.883 120 A HA 0.110 4.430 4.320 -0.000 0.000 0.217 120 A C 2.526 180.119 177.584 0.015 0.000 1.186 120 A CA 2.322 54.368 52.037 0.014 0.000 0.624 120 A CB -1.102 17.901 19.000 0.005 0.000 0.822 120 A HN 1.127 nan 8.150 nan 0.000 0.444 121 A N -0.326 122.501 122.820 0.011 0.000 1.933 121 A HA 0.170 4.490 4.320 -0.000 0.000 0.218 121 A C 2.479 180.075 177.584 0.020 0.000 1.175 121 A CA 2.063 54.107 52.037 0.012 0.000 0.628 121 A CB -0.932 18.073 19.000 0.008 0.000 0.814 121 A HN 1.057 nan 8.150 nan 0.000 0.444 122 A N -0.133 122.700 122.820 0.021 0.000 1.898 122 A HA 0.187 4.507 4.320 -0.000 0.000 0.216 122 A C 2.506 180.107 177.584 0.028 0.000 1.181 122 A CA 2.012 54.062 52.037 0.022 0.000 0.620 122 A CB -0.989 18.022 19.000 0.019 0.000 0.819 122 A HN 1.005 nan 8.150 nan 0.000 0.442 123 A N -0.519 122.318 122.820 0.028 0.000 1.877 123 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 123 A C 2.223 179.843 177.584 0.061 0.000 1.186 123 A CA 1.757 53.815 52.037 0.035 0.000 0.620 123 A CB -1.027 17.989 19.000 0.026 0.000 0.822 123 A HN 0.395 nan 8.150 nan 0.000 0.443 124 V N 0.343 120.295 119.914 0.063 0.000 2.332 124 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 124 V C 2.655 178.798 176.094 0.081 0.000 1.055 124 V CA 2.550 64.900 62.300 0.083 0.000 1.038 124 V CB -0.763 31.088 31.823 0.047 0.000 0.651 124 V HN 0.760 nan 8.190 nan 0.000 0.450 125 E N 0.891 121.124 120.200 0.055 0.000 2.077 125 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 125 E C 2.093 178.728 176.600 0.058 0.000 0.989 125 E CA 1.769 58.199 56.400 0.049 0.000 0.800 125 E CB -0.520 29.200 29.700 0.033 0.000 0.746 125 E HN 0.506 nan 8.360 nan 0.000 0.452 126 A N 0.780 123.633 122.820 0.055 0.000 1.898 126 A HA 0.014 4.334 4.320 -0.000 0.000 0.216 126 A C 2.452 180.081 177.584 0.074 0.000 1.181 126 A CA 2.045 54.113 52.037 0.052 0.000 0.620 126 A CB -1.012 18.011 19.000 0.037 0.000 0.819 126 A HN 0.397 nan 8.150 nan 0.000 0.442 127 A N -0.304 122.583 122.820 0.112 0.000 1.877 127 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 127 A C 2.267 179.992 177.584 0.235 0.000 1.186 127 A CA 1.710 53.867 52.037 0.201 0.000 0.620 127 A CB -0.524 18.695 19.000 0.366 0.000 0.822 127 A HN 0.537 nan 8.150 nan 0.000 0.443 128 R N -0.575 120.028 120.500 0.172 0.000 2.081 128 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 128 R C 2.207 178.564 176.300 0.095 0.000 1.131 128 R CA 1.552 57.727 56.100 0.124 0.000 0.960 128 R CB -0.676 29.671 30.300 0.079 0.000 0.856 128 R HN 0.472 nan 8.270 nan 0.000 0.436 129 G N -0.380 108.466 108.800 0.077 0.000 2.448 129 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 129 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 129 G C 1.265 176.199 174.900 0.057 0.000 1.127 129 G CA 0.631 45.764 45.100 0.055 0.000 0.766 129 G HN 0.460 nan 8.290 nan 0.000 0.552 130 A N -0.266 122.600 122.820 0.078 0.000 2.238 130 A HA 0.468 4.788 4.320 -0.000 0.000 0.208 130 A C 2.004 179.648 177.584 0.100 0.000 1.177 130 A CA 1.219 53.299 52.037 0.071 0.000 0.804 130 A CB -0.458 18.576 19.000 0.057 0.000 0.823 130 A HN 1.532 nan 8.150 nan 0.000 0.482 131 G N -2.462 106.406 108.800 0.114 0.000 2.143 131 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.248 131 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.248 131 G C -0.155 174.845 174.900 0.167 0.000 0.991 131 G CA 0.310 45.473 45.100 0.105 0.000 0.689 131 G HN 0.702 nan 8.290 nan 0.000 0.522 132 W N 1.466 122.767 121.300 0.002 0.000 2.315 132 W HA 0.583 5.243 4.660 -0.000 0.000 0.316 132 W C 1.419 177.949 176.519 0.018 0.000 1.211 132 W CA 0.189 57.537 57.345 0.006 0.000 1.201 132 W CB 1.207 30.681 29.460 0.024 0.000 1.184 132 W HN 0.361 nan 8.180 nan 0.000 0.544 133 T N 1.670 115.942 114.554 -0.471 0.000 3.092 133 T HA 0.343 4.693 4.350 -0.000 0.000 0.258 133 T C 0.751 175.011 174.700 -0.733 0.000 1.031 133 T CA 0.079 61.919 62.100 -0.432 0.000 0.925 133 T CB -0.209 68.506 68.868 -0.255 0.000 1.036 133 T HN 0.443 nan 8.240 nan 0.000 0.544 134 G N 0.386 108.149 108.800 -1.730 0.000 2.553 134 G HA2 0.446 4.406 3.960 -0.000 0.000 0.278 134 G HA3 0.446 4.406 3.960 -0.000 0.000 0.278 134 G C -0.973 173.395 174.900 -0.887 0.000 1.349 134 G CA -0.829 43.226 45.100 -1.741 0.000 1.037 134 G HN 0.674 nan 8.290 nan 0.000 0.508 135 H N -1.454 117.328 119.070 -0.480 0.000 2.476 135 H HA 0.361 4.917 4.556 -0.000 0.000 0.328 135 H C -0.479 174.970 175.328 0.203 0.000 1.073 135 H CA -1.045 54.956 56.048 -0.078 0.000 1.229 135 H CB 1.995 31.712 29.762 -0.076 0.000 1.432 135 H HN 0.159 nan 8.280 nan 0.000 0.477 136 V N 2.765 122.884 119.914 0.342 0.000 2.555 136 V HA 0.368 4.488 4.120 -0.000 0.000 0.286 136 V C 0.375 176.525 176.094 0.094 0.000 1.044 136 V CA -0.092 62.344 62.300 0.227 0.000 1.026 136 V CB 0.754 32.679 31.823 0.170 0.000 0.981 136 V HN 0.889 nan 8.190 nan 0.000 0.480 137 A N 3.821 126.657 122.820 0.027 0.000 2.454 137 A HA 0.908 5.228 4.320 -0.000 0.000 0.302 137 A C 0.205 177.797 177.584 0.013 0.000 1.079 137 A CA -0.052 51.969 52.037 -0.026 0.000 0.731 137 A CB 1.691 20.530 19.000 -0.270 0.000 1.299 137 A HN 0.964 nan 8.150 nan 0.000 0.413 138 G N -0.471 108.366 108.800 0.062 0.000 2.531 138 G HA2 0.653 4.613 3.960 -0.000 0.000 0.281 138 G HA3 0.653 4.613 3.960 -0.000 0.000 0.281 138 G C 0.157 175.122 174.900 0.108 0.000 1.382 138 G CA 0.352 45.492 45.100 0.066 0.000 1.045 138 G HN 1.596 nan 8.290 nan 0.000 0.533 139 T N -4.071 110.526 114.554 0.072 0.000 2.647 139 T HA 0.438 4.788 4.350 -0.000 0.000 0.295 139 T C 0.458 175.166 174.700 0.013 0.000 1.126 139 T CA -0.819 61.320 62.100 0.065 0.000 1.040 139 T CB 1.739 70.633 68.868 0.043 0.000 1.472 139 T HN 0.281 nan 8.240 nan 0.000 0.500 140 R N -0.020 120.478 120.500 -0.003 0.000 2.356 140 R HA 0.222 4.562 4.340 -0.000 0.000 0.234 140 R C 0.209 176.492 176.300 -0.027 0.000 0.929 140 R CA -0.040 56.035 56.100 -0.041 0.000 1.084 140 R CB -0.047 30.232 30.300 -0.036 0.000 1.105 140 R HN 0.414 nan 8.270 nan 0.000 0.515 141 K N 1.601 121.995 120.400 -0.009 0.000 2.737 141 K HA 0.030 4.350 4.320 -0.000 0.000 0.251 141 K C -0.173 176.428 176.600 0.001 0.000 1.280 141 K CA 0.038 56.324 56.287 -0.002 0.000 1.219 141 K CB 0.313 32.815 32.500 0.003 0.000 1.587 141 K HN 0.098 nan 8.250 nan 0.000 0.279 142 T N -2.805 111.746 114.554 -0.005 0.000 2.942 142 T HA 0.258 4.608 4.350 -0.000 0.000 0.289 142 T C 0.332 175.053 174.700 0.035 0.000 1.044 142 T CA -0.927 61.180 62.100 0.012 0.000 1.023 142 T CB 1.534 70.388 68.868 -0.023 0.000 1.123 142 T HN -0.004 nan 8.240 nan 0.000 0.512 143 T N 4.058 118.660 114.554 0.080 0.000 2.817 143 T HA 0.273 4.623 4.350 -0.000 0.000 0.295 143 T C -2.331 172.427 174.700 0.097 0.000 0.958 143 T CA -0.418 61.729 62.100 0.078 0.000 1.157 143 T CB -0.131 68.786 68.868 0.082 0.000 0.898 143 T HN 0.463 nan 8.240 nan 0.000 0.536 144 P HA 0.128 nan 4.420 nan 0.000 0.261 144 P C 1.134 178.501 177.300 0.111 0.000 1.173 144 P CA 0.973 64.112 63.100 0.064 0.000 0.760 144 P CB 0.162 31.886 31.700 0.039 0.000 0.783 145 G N 2.212 111.091 108.800 0.131 0.000 2.205 145 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.261 145 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.261 145 G C 0.456 175.547 174.900 0.319 0.000 0.980 145 G CA -0.016 45.201 45.100 0.194 0.000 0.632 145 G HN 0.522 nan 8.290 nan 0.000 0.533 146 F N 0.922 120.915 119.950 0.070 0.000 2.683 146 F HA 0.468 4.995 4.527 -0.000 0.000 0.306 146 F C 1.895 177.714 175.800 0.032 0.000 1.102 146 F CA 0.134 58.170 58.000 0.061 0.000 1.244 146 F CB 0.079 39.062 39.000 -0.029 0.000 1.029 146 F HN 0.154 nan 8.300 nan 0.000 0.545 147 R N -0.156 120.370 120.500 0.043 0.000 2.096 147 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 147 R C 2.012 178.284 176.300 -0.046 0.000 1.127 147 R CA 1.739 57.799 56.100 -0.068 0.000 0.968 147 R CB -0.387 29.803 30.300 -0.182 0.000 0.861 147 R HN 0.391 nan 8.270 nan 0.000 0.440 148 L N 0.434 121.691 121.223 0.056 0.000 2.042 148 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 148 L C 2.073 178.977 176.870 0.057 0.000 1.076 148 L CA 1.549 56.505 54.840 0.193 0.000 0.749 148 L CB -0.313 41.886 42.059 0.234 0.000 0.893 148 L HN 0.030 nan 8.230 nan 0.000 0.432 149 V N -0.426 119.237 119.914 -0.418 0.000 2.307 149 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 149 V C 2.452 178.356 176.094 -0.317 0.000 1.045 149 V CA 2.021 63.857 62.300 -0.773 0.000 1.024 149 V CB -0.676 30.127 31.823 -1.700 0.000 0.651 149 V HN 0.497 nan 8.190 nan 0.000 0.449 150 E N -0.130 119.889 120.200 -0.301 0.000 2.072 150 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 150 E C 2.319 178.932 176.600 0.021 0.000 0.985 150 E CA 0.885 57.238 56.400 -0.078 0.000 0.801 150 E CB -0.135 29.554 29.700 -0.018 0.000 0.750 150 E HN 0.438 nan 8.360 nan 0.000 0.452 151 K N 0.492 120.929 120.400 0.061 0.000 2.097 151 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 151 K C 2.061 178.767 176.600 0.176 0.000 1.050 151 K CA 0.927 57.296 56.287 0.137 0.000 0.938 151 K CB -0.546 32.103 32.500 0.247 0.000 0.718 151 K HN 0.235 nan 8.250 nan 0.000 0.442 152 Y N 1.632 122.005 120.300 0.121 0.000 2.165 152 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 152 Y C 2.258 178.216 175.900 0.097 0.000 1.155 152 Y CA 1.935 60.119 58.100 0.140 0.000 1.164 152 Y CB -0.701 37.926 38.460 0.278 0.000 0.978 152 Y HN 0.096 nan 8.280 nan 0.000 0.513 153 G N 0.512 109.367 108.800 0.091 0.000 2.446 153 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 153 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 153 G C 1.698 176.564 174.900 -0.057 0.000 1.168 153 G CA 1.277 46.375 45.100 -0.003 0.000 0.771 153 G HN 0.467 nan 8.290 nan 0.000 0.551 154 L N -0.115 121.099 121.223 -0.016 0.000 2.013 154 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 154 L C 2.964 179.799 176.870 -0.058 0.000 1.073 154 L CA 0.920 55.750 54.840 -0.015 0.000 0.753 154 L CB -0.482 41.590 42.059 0.022 0.000 0.890 154 L HN 0.201 nan 8.230 nan 0.000 0.432 155 L N -1.153 120.012 121.223 -0.096 0.000 2.046 155 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 155 L C 2.519 179.272 176.870 -0.194 0.000 1.077 155 L CA 0.866 55.626 54.840 -0.134 0.000 0.747 155 L CB -0.561 41.415 42.059 -0.138 0.000 0.896 155 L HN 0.062 nan 8.230 nan 0.000 0.432 156 V N 0.217 119.948 119.914 -0.306 0.000 2.407 156 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 156 V C 2.450 178.464 176.094 -0.133 0.000 1.055 156 V CA 1.942 64.082 62.300 -0.266 0.000 1.049 156 V CB -1.128 30.496 31.823 -0.332 0.000 0.662 156 V HN 0.590 nan 8.190 nan 0.000 0.455 157 G N -1.012 107.730 108.800 -0.097 0.000 2.679 157 G HA2 0.260 4.220 3.960 -0.000 0.000 0.212 157 G HA3 0.260 4.220 3.960 -0.000 0.000 0.212 157 G C 1.258 176.132 174.900 -0.043 0.000 1.137 157 G CA 0.775 45.846 45.100 -0.048 0.000 0.787 157 G HN 1.011 nan 8.290 nan 0.000 0.534 158 G N -1.646 107.115 108.800 -0.064 0.000 2.157 158 G HA2 0.141 4.101 3.960 -0.000 0.000 0.239 158 G HA3 0.141 4.101 3.960 -0.000 0.000 0.239 158 G C 0.436 175.300 174.900 -0.060 0.000 0.982 158 G CA 0.308 45.369 45.100 -0.064 0.000 0.650 158 G HN 1.298 nan 8.290 nan 0.000 0.527 159 A N -0.125 122.671 122.820 -0.041 0.000 2.264 159 A HA 0.954 5.274 4.320 -0.000 0.000 0.304 159 A C 0.784 178.354 177.584 -0.025 0.000 1.100 159 A CA 0.659 52.685 52.037 -0.019 0.000 0.839 159 A CB 0.898 19.903 19.000 0.009 0.000 1.121 159 A HN 2.030 nan 8.150 nan 0.000 0.496 160 A N 0.559 123.378 122.820 -0.001 0.000 2.401 160 A HA 0.478 4.798 4.320 -0.000 0.000 0.259 160 A C 1.376 179.020 177.584 0.099 0.000 1.103 160 A CA 0.209 52.272 52.037 0.043 0.000 0.789 160 A CB -0.083 18.969 19.000 0.087 0.000 1.035 160 A HN 1.608 nan 8.150 nan 0.000 0.491 161 S N 1.870 117.645 115.700 0.124 0.000 2.368 161 S HA -0.059 4.411 4.470 -0.000 0.000 0.225 161 S C 1.048 175.791 174.600 0.239 0.000 1.030 161 S CA 1.356 59.656 58.200 0.166 0.000 0.999 161 S CB -0.658 62.663 63.200 0.202 0.000 0.844 161 S HN 1.376 nan 8.310 nan 0.000 0.459 162 H N 1.440 120.572 119.070 0.102 0.000 1.452 162 H HA -0.190 4.366 4.556 -0.000 0.000 0.090 162 H C -0.453 174.939 175.328 0.108 0.000 0.900 162 H CA 1.006 57.110 56.048 0.094 0.000 1.901 162 H CB -1.026 28.784 29.762 0.079 0.000 2.257 162 H HN 0.479 nan 8.280 nan 0.000 0.961 163 R N 0.918 121.312 120.500 -0.176 0.000 2.446 163 R HA 0.035 4.375 4.340 -0.000 0.000 0.314 163 R C 0.482 176.803 176.300 0.034 0.000 1.003 163 R CA 0.817 56.846 56.100 -0.118 0.000 1.018 163 R CB -0.177 30.033 30.300 -0.150 0.000 0.945 163 R HN 0.428 nan 8.270 nan 0.000 0.419 164 Y N 2.491 122.777 120.300 -0.023 0.000 2.301 164 Y HA -0.069 4.481 4.550 -0.000 0.000 0.295 164 Y C 0.402 176.309 175.900 0.013 0.000 1.126 164 Y CA 1.385 59.492 58.100 0.011 0.000 1.154 164 Y CB 0.614 39.085 38.460 0.017 0.000 1.075 164 Y HN 0.757 nan 8.280 nan 0.000 0.534 165 D N -2.412 118.089 120.400 0.167 0.000 2.825 165 D HA 0.130 4.770 4.640 -0.000 0.000 0.327 165 D C -0.246 176.092 176.300 0.064 0.000 1.277 165 D CA -0.517 53.539 54.000 0.094 0.000 0.950 165 D CB 0.053 40.965 40.800 0.186 0.000 1.438 165 D HN 0.026 nan 8.370 nan 0.000 0.526 166 L N -0.143 121.111 121.223 0.051 0.000 2.610 166 L HA 0.301 4.641 4.340 -0.000 0.000 0.232 166 L C 1.756 178.644 176.870 0.029 0.000 1.149 166 L CA 0.895 55.755 54.840 0.033 0.000 0.872 166 L CB -0.209 41.871 42.059 0.035 0.000 0.992 166 L HN 0.682 nan 8.230 nan 0.000 0.447 167 G N -0.883 107.943 108.800 0.044 0.000 3.126 167 G HA2 0.203 4.163 3.960 -0.000 0.000 0.224 167 G HA3 0.203 4.163 3.960 -0.000 0.000 0.224 167 G C 0.824 175.738 174.900 0.023 0.000 1.142 167 G CA 0.404 45.523 45.100 0.032 0.000 0.759 167 G HN 0.383 nan 8.290 nan 0.000 0.550 168 G N 0.769 109.585 108.800 0.028 0.000 2.783 168 G HA2 0.457 4.417 3.960 -0.000 0.000 0.182 168 G HA3 0.457 4.417 3.960 -0.000 0.000 0.182 168 G C 0.317 175.209 174.900 -0.014 0.000 1.516 168 G CA -0.214 44.893 45.100 0.012 0.000 1.079 168 G HN 0.602 nan 8.290 nan 0.000 0.573 169 L N -0.994 120.209 121.223 -0.034 0.000 2.499 169 L HA 0.396 4.736 4.340 -0.000 0.000 0.281 169 L C 0.105 176.940 176.870 -0.058 0.000 1.234 169 L CA -0.641 54.170 54.840 -0.049 0.000 0.839 169 L CB 0.046 42.065 42.059 -0.067 0.000 1.104 169 L HN 0.091 nan 8.230 nan 0.000 0.500 170 V N 4.489 124.363 119.914 -0.066 0.000 2.389 170 V HA 0.248 4.368 4.120 -0.000 0.000 0.264 170 V C 0.480 176.504 176.094 -0.116 0.000 1.049 170 V CA -0.084 62.162 62.300 -0.090 0.000 0.932 170 V CB 0.460 32.227 31.823 -0.092 0.000 1.011 170 V HN 0.917 nan 8.190 nan 0.000 0.475 171 M N 7.301 126.820 119.600 -0.134 0.000 2.108 171 M HA 0.430 4.910 4.480 -0.000 0.000 0.354 171 M C -0.757 175.391 176.300 -0.253 0.000 1.229 171 M CA 0.239 55.462 55.300 -0.128 0.000 1.081 171 M CB 1.162 33.724 32.600 -0.063 0.000 1.606 171 M HN 0.353 nan 8.290 nan 0.000 0.467 172 V N 7.001 126.807 119.914 -0.180 0.000 2.318 172 V HA 0.394 4.514 4.120 -0.000 0.000 0.271 172 V C 0.139 176.250 176.094 0.027 0.000 1.030 172 V CA -0.620 61.568 62.300 -0.186 0.000 0.844 172 V CB 0.438 32.197 31.823 -0.106 0.000 1.015 172 V HN 0.813 nan 8.190 nan 0.000 0.460 173 K N 2.449 123.006 120.400 0.262 0.000 2.240 173 K HA 0.282 4.602 4.320 -0.000 0.000 0.237 173 K C 1.032 177.735 176.600 0.173 0.000 1.027 173 K CA -0.502 55.920 56.287 0.225 0.000 0.937 173 K CB 0.802 33.445 32.500 0.238 0.000 1.171 173 K HN 0.696 nan 8.250 nan 0.000 0.479 174 D N 0.827 121.282 120.400 0.092 0.000 2.154 174 D HA -0.284 4.356 4.640 -0.000 0.000 0.190 174 D C 0.935 177.249 176.300 0.024 0.000 1.003 174 D CA 1.865 55.895 54.000 0.050 0.000 0.849 174 D CB -0.527 40.291 40.800 0.029 0.000 0.942 174 D HN 0.359 nan 8.370 nan 0.000 0.446 175 N N 0.414 119.100 118.700 -0.023 0.000 2.166 175 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 175 N C 1.811 177.233 175.510 -0.146 0.000 1.019 175 N CA 1.186 54.165 53.050 -0.119 0.000 0.856 175 N CB -0.614 37.747 38.487 -0.209 0.000 0.993 175 N HN 0.543 nan 8.380 nan 0.000 0.426 176 H N -0.287 118.783 119.070 0.000 0.000 2.389 176 H HA 0.060 4.616 4.556 -0.000 0.000 0.299 176 H C 2.081 177.407 175.328 -0.002 0.000 1.081 176 H CA 0.860 56.907 56.048 -0.002 0.000 1.345 176 H CB -0.078 29.682 29.762 -0.003 0.000 1.393 176 H HN -0.064 nan 8.280 nan 0.000 0.520 177 V N 0.179 120.164 119.914 0.117 0.000 2.295 177 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 177 V C 2.343 178.457 176.094 0.033 0.000 1.049 177 V CA 1.580 63.917 62.300 0.061 0.000 1.024 177 V CB -0.557 31.295 31.823 0.047 0.000 0.648 177 V HN 0.271 nan 8.190 nan 0.000 0.447 178 V N 0.391 120.316 119.914 0.018 0.000 2.287 178 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 178 V C 2.726 178.821 176.094 0.001 0.000 1.053 178 V CA 2.177 64.479 62.300 0.003 0.000 1.027 178 V CB -1.244 30.572 31.823 -0.011 0.000 0.646 178 V HN 0.562 nan 8.190 nan 0.000 0.447 179 A N -0.070 122.748 122.820 -0.004 0.000 1.902 179 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 179 A C 2.347 179.940 177.584 0.015 0.000 1.181 179 A CA 2.036 54.072 52.037 -0.001 0.000 0.623 179 A CB -0.732 18.260 19.000 -0.014 0.000 0.818 179 A HN 0.595 nan 8.150 nan 0.000 0.443 180 A N -1.967 120.871 122.820 0.031 0.000 2.066 180 A HA 0.366 4.686 4.320 -0.000 0.000 0.218 180 A C 1.900 179.495 177.584 0.018 0.000 1.157 180 A CA 1.469 53.523 52.037 0.029 0.000 0.670 180 A CB -0.856 18.167 19.000 0.038 0.000 0.804 180 A HN 1.967 nan 8.150 nan 0.000 0.453 181 G N -2.808 106.001 108.800 0.015 0.000 2.130 181 G HA2 0.365 4.325 3.960 -0.000 0.000 0.216 181 G HA3 0.365 4.325 3.960 -0.000 0.000 0.216 181 G C 0.861 175.767 174.900 0.011 0.000 0.999 181 G CA 0.325 45.432 45.100 0.010 0.000 0.686 181 G HN 2.330 nan 8.290 nan 0.000 0.515 182 G N -2.973 105.835 108.800 0.014 0.000 2.333 182 G HA2 0.413 4.373 3.960 -0.000 0.000 0.330 182 G HA3 0.413 4.373 3.960 -0.000 0.000 0.330 182 G C 0.473 175.381 174.900 0.012 0.000 1.465 182 G CA 0.621 45.728 45.100 0.012 0.000 0.996 182 G HN 1.566 nan 8.290 nan 0.000 0.655 183 V N 0.229 120.149 119.914 0.009 0.000 2.295 183 V HA -0.061 4.059 4.120 -0.000 0.000 0.246 183 V C 2.380 178.470 176.094 -0.006 0.000 1.049 183 V CA 3.213 65.515 62.300 0.004 0.000 1.024 183 V CB -0.295 31.528 31.823 0.001 0.000 0.648 183 V HN 0.949 nan 8.190 nan 0.000 0.447 184 E N -0.277 119.919 120.200 -0.006 0.000 2.058 184 E HA -0.301 4.049 4.350 -0.000 0.000 0.194 184 E C 2.289 178.883 176.600 -0.010 0.000 0.997 184 E CA 1.915 58.309 56.400 -0.011 0.000 0.801 184 E CB -0.177 29.520 29.700 -0.005 0.000 0.746 184 E HN 0.672 nan 8.360 nan 0.000 0.450 185 K N 0.069 120.467 120.400 -0.003 0.000 2.026 185 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 185 K C 2.187 178.786 176.600 -0.002 0.000 1.048 185 K CA 1.209 57.496 56.287 -0.001 0.000 0.929 185 K CB -0.196 32.306 32.500 0.005 0.000 0.713 185 K HN 0.158 nan 8.250 nan 0.000 0.439 186 A N 0.924 123.746 122.820 0.003 0.000 1.877 186 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 186 A C 2.325 179.896 177.584 -0.020 0.000 1.186 186 A CA 1.746 53.786 52.037 0.005 0.000 0.620 186 A CB -0.842 18.173 19.000 0.025 0.000 0.822 186 A HN 0.192 nan 8.150 nan 0.000 0.443 187 V N 0.153 120.050 119.914 -0.029 0.000 2.358 187 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 187 V C 2.506 178.570 176.094 -0.049 0.000 1.047 187 V CA 2.498 64.769 62.300 -0.047 0.000 1.035 187 V CB -0.681 31.110 31.823 -0.054 0.000 0.658 187 V HN 0.680 nan 8.190 nan 0.000 0.452 188 R N 0.020 120.498 120.500 -0.037 0.000 2.096 188 R HA -0.191 4.149 4.340 -0.000 0.000 0.240 188 R C 2.259 178.537 176.300 -0.036 0.000 1.139 188 R CA 2.101 58.180 56.100 -0.035 0.000 0.952 188 R CB -0.693 29.593 30.300 -0.023 0.000 0.854 188 R HN 0.595 nan 8.270 nan 0.000 0.436 189 A N 0.527 123.330 122.820 -0.028 0.000 1.902 189 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 189 A C 2.355 179.915 177.584 -0.040 0.000 1.181 189 A CA 1.703 53.725 52.037 -0.026 0.000 0.623 189 A CB -0.725 18.268 19.000 -0.012 0.000 0.818 189 A HN 0.570 nan 8.150 nan 0.000 0.443 190 A N -0.417 122.371 122.820 -0.053 0.000 1.930 190 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 190 A C 2.172 179.712 177.584 -0.074 0.000 1.175 190 A CA 1.957 53.951 52.037 -0.072 0.000 0.627 190 A CB -0.397 18.547 19.000 -0.092 0.000 0.815 190 A HN 0.470 nan 8.150 nan 0.000 0.443 191 R N 0.053 120.507 120.500 -0.076 0.000 2.092 191 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 191 R C 2.218 178.459 176.300 -0.097 0.000 1.119 191 R CA 1.992 58.035 56.100 -0.096 0.000 0.970 191 R CB -0.510 29.732 30.300 -0.098 0.000 0.864 191 R HN 0.682 nan 8.270 nan 0.000 0.440 192 Q N -0.753 119.005 119.800 -0.070 0.000 2.084 192 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 192 Q C 2.080 178.054 176.000 -0.043 0.000 0.978 192 Q CA 1.594 57.365 55.803 -0.054 0.000 0.844 192 Q CB -0.156 28.562 28.738 -0.033 0.000 0.898 192 Q HN 0.460 nan 8.270 nan 0.000 0.426 193 A N 0.977 123.772 122.820 -0.041 0.000 1.929 193 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 193 A C 2.248 179.812 177.584 -0.034 0.000 1.176 193 A CA 1.430 53.448 52.037 -0.031 0.000 0.628 193 A CB -0.556 18.424 19.000 -0.033 0.000 0.816 193 A HN 0.372 nan 8.150 nan 0.000 0.444 194 A N -1.183 121.605 122.820 -0.053 0.000 1.968 194 A HA 0.189 4.509 4.320 -0.000 0.000 0.217 194 A C 1.049 178.602 177.584 -0.052 0.000 1.169 194 A CA 1.521 53.526 52.037 -0.053 0.000 0.638 194 A CB -0.518 18.440 19.000 -0.071 0.000 0.812 194 A HN 0.630 nan 8.150 nan 0.000 0.446 195 D N -2.789 117.558 120.400 -0.089 0.000 3.321 195 D HA -0.277 4.363 4.640 -0.000 0.000 0.178 195 D C 0.336 176.518 176.300 -0.196 0.000 1.208 195 D CA 2.182 56.113 54.000 -0.115 0.000 1.074 195 D CB -1.304 39.509 40.800 0.022 0.000 0.560 195 D HN 0.180 nan 8.370 nan 0.000 0.618 196 F N -0.538 119.408 119.950 -0.006 0.000 2.569 196 F HA 0.374 4.901 4.527 -0.000 0.000 0.295 196 F C 2.171 177.968 175.800 -0.005 0.000 1.115 196 F CA 0.870 58.867 58.000 -0.004 0.000 1.450 196 F CB -0.153 38.845 39.000 -0.003 0.000 1.107 196 F HN 0.319 nan 8.300 nan 0.000 0.563 197 A N -0.306 122.600 122.820 0.144 0.000 2.016 197 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 197 A C 0.857 178.466 177.584 0.043 0.000 1.162 197 A CA 0.684 52.773 52.037 0.086 0.000 0.662 197 A CB -0.318 18.720 19.000 0.063 0.000 0.812 197 A HN 0.196 nan 8.150 nan 0.000 0.450 198 L N -0.186 121.047 121.223 0.016 0.000 2.342 198 L HA 0.374 4.714 4.340 -0.000 0.000 0.271 198 L C -0.287 176.568 176.870 -0.024 0.000 1.008 198 L CA -0.870 53.967 54.840 -0.006 0.000 0.818 198 L CB 2.015 44.064 42.059 -0.016 0.000 1.296 198 L HN 0.085 nan 8.230 nan 0.000 0.427 199 K N 0.797 121.182 120.400 -0.025 0.000 2.107 199 K HA 0.523 4.843 4.320 -0.000 0.000 0.251 199 K C -0.987 175.582 176.600 -0.051 0.000 1.012 199 K CA -0.609 55.658 56.287 -0.034 0.000 0.920 199 K CB 1.697 34.184 32.500 -0.021 0.000 1.033 199 K HN 0.200 nan 8.250 nan 0.000 0.478 200 V N 1.632 121.511 119.914 -0.057 0.000 2.448 200 V HA 0.223 4.343 4.120 -0.000 0.000 0.295 200 V C -0.463 175.597 176.094 -0.057 0.000 1.025 200 V CA -0.648 61.611 62.300 -0.067 0.000 0.859 200 V CB 1.421 33.197 31.823 -0.078 0.000 0.988 200 V HN 0.755 nan 8.190 nan 0.000 0.431 201 E N 3.491 123.657 120.200 -0.057 0.000 2.212 201 E HA 0.733 5.083 4.350 -0.000 0.000 0.268 201 E C -1.774 174.801 176.600 -0.042 0.000 0.902 201 E CA -0.543 55.834 56.400 -0.038 0.000 0.779 201 E CB 2.222 31.910 29.700 -0.019 0.000 1.172 201 E HN 0.456 nan 8.360 nan 0.000 0.409 202 V N 3.784 123.680 119.914 -0.029 0.000 2.531 202 V HA 0.230 4.350 4.120 -0.000 0.000 0.301 202 V C -0.348 175.750 176.094 0.007 0.000 1.034 202 V CA -0.850 61.438 62.300 -0.020 0.000 0.865 202 V CB 1.528 33.331 31.823 -0.033 0.000 0.995 202 V HN 0.761 nan 8.190 nan 0.000 0.424 203 E N 3.459 123.677 120.200 0.030 0.000 2.217 203 E HA 0.320 4.670 4.350 -0.000 0.000 0.279 203 E C -1.133 175.507 176.600 0.067 0.000 1.068 203 E CA -0.256 56.176 56.400 0.054 0.000 0.882 203 E CB 0.654 30.393 29.700 0.065 0.000 1.039 203 E HN 0.799 nan 8.360 nan 0.000 0.418 204 C N 3.199 122.556 119.300 0.094 0.000 2.507 204 C HA 0.316 4.776 4.460 -0.000 0.000 0.319 204 C C 1.237 176.382 174.990 0.259 0.000 1.208 204 C CA -0.551 58.546 59.018 0.132 0.000 1.619 204 C CB 1.273 29.077 27.740 0.105 0.000 2.230 204 C HN 0.880 nan 8.230 nan 0.000 0.492 205 S N 0.253 116.069 115.700 0.194 0.000 2.523 205 S HA 0.191 4.661 4.470 -0.000 0.000 0.217 205 S C 0.412 174.998 174.600 -0.022 0.000 0.996 205 S CA 0.313 58.581 58.200 0.113 0.000 0.921 205 S CB 0.002 63.207 63.200 0.007 0.000 0.829 205 S HN 1.013 nan 8.310 nan 0.000 0.495 206 S N 0.138 115.928 115.700 0.151 0.000 2.661 206 S HA 0.616 5.086 4.470 -0.000 0.000 0.285 206 S C 0.379 175.146 174.600 0.278 0.000 1.138 206 S CA -0.620 57.660 58.200 0.134 0.000 0.855 206 S CB 1.124 64.348 63.200 0.039 0.000 1.136 206 S HN 0.203 nan 8.310 nan 0.000 0.484 207 L N 1.436 122.797 121.223 0.230 0.000 2.093 207 L HA 0.115 4.455 4.340 -0.000 0.000 0.208 207 L C 2.666 179.604 176.870 0.113 0.000 1.085 207 L CA 2.001 56.947 54.840 0.177 0.000 0.755 207 L CB -1.025 41.123 42.059 0.149 0.000 0.904 207 L HN 0.971 nan 8.230 nan 0.000 0.435 208 Q N -0.372 119.482 119.800 0.089 0.000 2.077 208 Q HA -0.277 4.063 4.340 -0.000 0.000 0.206 208 Q C 2.102 178.134 176.000 0.054 0.000 0.989 208 Q CA 2.410 58.252 55.803 0.065 0.000 0.853 208 Q CB -0.089 28.678 28.738 0.048 0.000 0.907 208 Q HN 0.675 nan 8.270 nan 0.000 0.418 209 E N -0.295 119.940 120.200 0.058 0.000 2.077 209 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 209 E C 1.900 178.512 176.600 0.020 0.000 0.989 209 E CA 0.852 57.276 56.400 0.041 0.000 0.800 209 E CB -0.146 29.587 29.700 0.054 0.000 0.746 209 E HN 0.434 nan 8.360 nan 0.000 0.452 210 A N 0.894 123.738 122.820 0.040 0.000 1.908 210 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 210 A C 2.484 180.025 177.584 -0.072 0.000 1.181 210 A CA 1.346 53.378 52.037 -0.008 0.000 0.627 210 A CB -0.660 18.351 19.000 0.017 0.000 0.818 210 A HN 0.128 nan 8.150 nan 0.000 0.445 211 V N -0.338 119.573 119.914 -0.006 0.000 2.379 211 V HA -0.292 3.828 4.120 -0.000 0.000 0.245 211 V C 2.617 178.659 176.094 -0.087 0.000 1.044 211 V CA 2.152 64.456 62.300 0.007 0.000 1.036 211 V CB -0.920 31.006 31.823 0.172 0.000 0.664 211 V HN 0.642 nan 8.190 nan 0.000 0.453 212 Q N -0.023 119.758 119.800 -0.033 0.000 2.077 212 Q HA -0.259 4.081 4.340 -0.000 0.000 0.206 212 Q C 2.414 178.353 176.000 -0.101 0.000 0.989 212 Q CA 2.141 57.920 55.803 -0.041 0.000 0.853 212 Q CB -0.485 28.246 28.738 -0.011 0.000 0.907 212 Q HN 0.681 nan 8.270 nan 0.000 0.418 213 A N 0.991 123.739 122.820 -0.120 0.000 1.858 213 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 213 A C 2.319 179.761 177.584 -0.236 0.000 1.190 213 A CA 1.773 53.727 52.037 -0.138 0.000 0.617 213 A CB -1.033 17.904 19.000 -0.105 0.000 0.827 213 A HN 0.428 nan 8.150 nan 0.000 0.443 214 A N -0.604 121.965 122.820 -0.419 0.000 1.902 214 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 214 A C 1.966 179.155 177.584 -0.658 0.000 1.181 214 A CA 1.883 53.486 52.037 -0.723 0.000 0.623 214 A CB -0.609 17.520 19.000 -1.451 0.000 0.818 214 A HN 0.632 nan 8.150 nan 0.000 0.443 215 E N -0.578 119.306 120.200 -0.527 0.000 2.118 215 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 215 E C 1.887 178.448 176.600 -0.065 0.000 0.992 215 E CA 0.944 57.279 56.400 -0.109 0.000 0.804 215 E CB -0.198 29.535 29.700 0.054 0.000 0.741 215 E HN 0.599 nan 8.360 nan 0.000 0.458 216 A N -0.440 122.321 122.820 -0.098 0.000 2.238 216 A HA 0.255 4.575 4.320 -0.000 0.000 0.208 216 A C 1.379 178.917 177.584 -0.077 0.000 1.177 216 A CA 0.817 52.815 52.037 -0.066 0.000 0.804 216 A CB -0.162 18.803 19.000 -0.058 0.000 0.823 216 A HN 0.343 nan 8.150 nan 0.000 0.482 217 G N -1.957 106.783 108.800 -0.100 0.000 2.141 217 G HA2 0.179 4.139 3.960 -0.000 0.000 0.195 217 G HA3 0.179 4.139 3.960 -0.000 0.000 0.195 217 G C 0.285 175.127 174.900 -0.096 0.000 1.012 217 G CA 0.061 45.109 45.100 -0.086 0.000 0.696 217 G HN 1.490 nan 8.290 nan 0.000 0.508 218 A N -0.090 122.658 122.820 -0.120 0.000 2.462 218 A HA 0.554 4.874 4.320 -0.000 0.000 0.243 218 A C 1.200 178.734 177.584 -0.083 0.000 1.076 218 A CA 0.760 52.736 52.037 -0.101 0.000 0.773 218 A CB 0.348 19.282 19.000 -0.109 0.000 1.010 218 A HN 0.270 nan 8.150 nan 0.000 0.493 219 D N 0.695 121.061 120.400 -0.057 0.000 2.183 219 D HA 0.082 4.722 4.640 -0.000 0.000 0.205 219 D C -0.187 176.101 176.300 -0.019 0.000 0.962 219 D CA 1.232 55.213 54.000 -0.032 0.000 0.849 219 D CB 0.125 40.912 40.800 -0.022 0.000 0.978 219 D HN 0.397 nan 8.370 nan 0.000 0.488 220 L N 0.665 121.876 121.223 -0.021 0.000 2.386 220 L HA 0.334 4.674 4.340 -0.000 0.000 0.271 220 L C -0.631 176.227 176.870 -0.019 0.000 0.993 220 L CA -0.665 54.174 54.840 -0.002 0.000 0.819 220 L CB 2.987 45.066 42.059 0.033 0.000 1.294 220 L HN -0.346 nan 8.230 nan 0.000 0.414 221 V N 3.688 123.590 119.914 -0.020 0.000 2.384 221 V HA 0.405 4.525 4.120 -0.000 0.000 0.287 221 V C -0.632 175.453 176.094 -0.016 0.000 1.020 221 V CA -0.577 61.704 62.300 -0.031 0.000 0.850 221 V CB 1.812 33.600 31.823 -0.059 0.000 0.987 221 V HN 0.468 nan 8.190 nan 0.000 0.436 222 L N 7.367 128.589 121.223 -0.002 0.000 2.262 222 L HA 0.518 4.858 4.340 -0.000 0.000 0.288 222 L C -0.444 176.423 176.870 -0.005 0.000 1.035 222 L CA 0.032 54.877 54.840 0.008 0.000 0.820 222 L CB 0.794 42.877 42.059 0.040 0.000 1.204 222 L HN 0.525 nan 8.230 nan 0.000 0.424 223 L N 4.976 126.148 121.223 -0.086 0.000 2.312 223 L HA 0.313 4.653 4.340 -0.000 0.000 0.287 223 L C -0.313 176.586 176.870 0.049 0.000 1.091 223 L CA -0.263 54.452 54.840 -0.208 0.000 0.846 223 L CB 0.594 42.215 42.059 -0.729 0.000 1.219 223 L HN 0.620 nan 8.230 nan 0.000 0.439 224 D N 3.449 124.026 120.400 0.295 0.000 2.193 224 D HA 0.170 4.809 4.640 -0.000 0.000 0.244 224 D C 0.415 176.903 176.300 0.314 0.000 1.064 224 D CA -0.210 53.930 54.000 0.234 0.000 0.845 224 D CB 0.664 41.546 40.800 0.138 0.000 1.148 224 D HN 0.386 nan 8.370 nan 0.000 0.464 225 N N 2.536 121.361 118.700 0.209 0.000 2.721 225 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 225 N C -0.895 174.726 175.510 0.185 0.000 1.072 225 N CA 0.579 53.721 53.050 0.154 0.000 0.710 225 N CB -0.999 37.524 38.487 0.060 0.000 0.993 225 N HN 0.330 nan 8.380 nan 0.000 0.547 226 F N 1.332 121.331 119.950 0.082 0.000 2.418 226 F HA 0.215 4.742 4.527 -0.000 0.000 0.341 226 F C 1.584 177.458 175.800 0.122 0.000 1.120 226 F CA -0.099 57.947 58.000 0.075 0.000 1.232 226 F CB 0.612 39.640 39.000 0.046 0.000 1.175 226 F HN -0.244 nan 8.300 nan 0.000 0.569 227 K N 4.270 124.778 120.400 0.179 0.000 2.326 227 K HA 0.093 4.413 4.320 -0.000 0.000 0.275 227 K C -1.718 174.880 176.600 -0.004 0.000 1.018 227 K CA -1.184 55.150 56.287 0.079 0.000 0.962 227 K CB 0.423 32.936 32.500 0.021 0.000 0.953 227 K HN 0.257 nan 8.250 nan 0.000 0.475 228 P HA -0.287 nan 4.420 nan 0.000 0.216 228 P C 0.866 178.114 177.300 -0.087 0.000 1.154 228 P CA 1.409 64.289 63.100 -0.366 0.000 0.865 228 P CB 0.134 31.535 31.700 -0.499 0.000 0.789 229 E N -0.399 119.783 120.200 -0.030 0.000 2.268 229 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 229 E C 1.432 178.070 176.600 0.063 0.000 0.995 229 E CA 1.146 57.565 56.400 0.031 0.000 0.836 229 E CB -0.708 28.999 29.700 0.013 0.000 0.763 229 E HN 0.319 nan 8.360 nan 0.000 0.491 230 E N 0.604 120.854 120.200 0.082 0.000 2.216 230 E HA 0.015 4.365 4.350 -0.000 0.000 0.192 230 E C 2.172 178.908 176.600 0.225 0.000 0.973 230 E CA 0.077 56.576 56.400 0.166 0.000 0.851 230 E CB -0.158 29.650 29.700 0.180 0.000 0.804 230 E HN 0.198 nan 8.360 nan 0.000 0.477 231 L N 1.607 122.901 121.223 0.119 0.000 1.989 231 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 231 L C 2.277 179.017 176.870 -0.217 0.000 1.071 231 L CA 1.891 56.638 54.840 -0.155 0.000 0.749 231 L CB -0.540 41.320 42.059 -0.331 0.000 0.890 231 L HN 0.141 nan 8.230 nan 0.000 0.431 232 H N -0.755 118.328 119.070 0.021 0.000 2.357 232 H HA -0.014 4.542 4.556 -0.000 0.000 0.301 232 H C -0.338 175.027 175.328 0.061 0.000 1.082 232 H CA 1.798 57.873 56.048 0.044 0.000 1.342 232 H CB -1.768 28.014 29.762 0.034 0.000 1.389 232 H HN 0.378 nan 8.280 nan 0.000 0.511 233 P HA -0.081 nan 4.420 nan 0.000 0.216 233 P C 1.591 178.929 177.300 0.063 0.000 1.150 233 P CA 1.643 64.802 63.100 0.098 0.000 0.837 233 P CB -0.050 31.704 31.700 0.089 0.000 0.786 234 T N -0.536 114.053 114.554 0.059 0.000 2.737 234 T HA -0.113 4.237 4.350 -0.000 0.000 0.265 234 T C 1.921 176.612 174.700 -0.015 0.000 1.038 234 T CA 1.662 63.782 62.100 0.034 0.000 1.144 234 T CB -0.983 67.908 68.868 0.037 0.000 0.866 234 T HN 0.031 nan 8.240 nan 0.000 0.434 235 A N 1.312 124.111 122.820 -0.035 0.000 1.933 235 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 235 A C 2.537 180.088 177.584 -0.055 0.000 1.175 235 A CA 2.124 54.159 52.037 -0.004 0.000 0.628 235 A CB -1.285 17.759 19.000 0.073 0.000 0.814 235 A HN 0.486 nan 8.150 nan 0.000 0.444 236 T N -0.428 114.071 114.554 -0.091 0.000 2.652 236 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 236 T C 1.866 176.417 174.700 -0.248 0.000 1.039 236 T CA 1.655 63.535 62.100 -0.366 0.000 1.153 236 T CB -0.519 68.281 68.868 -0.113 0.000 0.863 236 T HN 0.138 nan 8.240 nan 0.000 0.428 237 V N 1.156 121.015 119.914 -0.091 0.000 2.343 237 V HA -0.106 4.014 4.120 -0.000 0.000 0.247 237 V C 2.412 178.497 176.094 -0.014 0.000 1.051 237 V CA 1.267 63.541 62.300 -0.043 0.000 1.036 237 V CB -0.573 31.253 31.823 0.006 0.000 0.654 237 V HN 0.293 nan 8.190 nan 0.000 0.451 238 L N -0.173 121.064 121.223 0.024 0.000 2.017 238 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 238 L C 2.468 179.409 176.870 0.117 0.000 1.073 238 L CA 1.952 56.869 54.840 0.129 0.000 0.745 238 L CB -0.663 41.450 42.059 0.091 0.000 0.894 238 L HN 0.143 nan 8.230 nan 0.000 0.432 239 K N -0.521 119.876 120.400 -0.005 0.000 2.097 239 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 239 K C 2.083 178.657 176.600 -0.044 0.000 1.050 239 K CA 1.213 57.493 56.287 -0.011 0.000 0.938 239 K CB -0.622 31.841 32.500 -0.062 0.000 0.718 239 K HN 0.427 nan 8.250 nan 0.000 0.442 240 A N 1.110 123.868 122.820 -0.104 0.000 1.940 240 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 240 A C 2.143 179.650 177.584 -0.129 0.000 1.176 240 A CA 1.829 53.807 52.037 -0.099 0.000 0.631 240 A CB -0.359 18.581 19.000 -0.101 0.000 0.814 240 A HN 0.424 nan 8.150 nan 0.000 0.446 241 Q N -2.451 117.236 119.800 -0.187 0.000 2.349 241 Q HA 0.150 4.490 4.340 -0.000 0.000 0.209 241 Q C -0.736 174.857 176.000 -0.678 0.000 0.920 241 Q CA 0.236 55.762 55.803 -0.461 0.000 0.901 241 Q CB 0.369 28.749 28.738 -0.596 0.000 1.021 241 Q HN 0.591 nan 8.270 nan 0.000 0.519 242 F N 0.189 120.129 119.950 -0.017 0.000 2.564 242 F HA 0.361 4.888 4.527 -0.000 0.000 0.361 242 F C -2.066 173.730 175.800 -0.006 0.000 1.161 242 F CA -2.087 55.907 58.000 -0.009 0.000 1.198 242 F CB 1.566 40.561 39.000 -0.008 0.000 1.424 242 F HN 0.033 nan 8.300 nan 0.000 0.517 243 P HA -0.102 nan 4.420 nan 0.000 0.218 243 P C 1.383 178.732 177.300 0.081 0.000 1.149 243 P CA 1.181 64.325 63.100 0.073 0.000 0.817 243 P CB 0.301 32.023 31.700 0.037 0.000 0.785 244 S N -1.124 114.632 115.700 0.093 0.000 2.522 244 S HA 0.025 4.495 4.470 -0.000 0.000 0.227 244 S C 0.875 175.512 174.600 0.063 0.000 0.986 244 S CA 0.281 58.523 58.200 0.070 0.000 0.929 244 S CB -0.453 62.788 63.200 0.068 0.000 0.769 244 S HN -0.057 nan 8.310 nan 0.000 0.529 245 V N 2.402 122.366 119.914 0.083 0.000 2.461 245 V HA 0.555 4.675 4.120 -0.000 0.000 0.275 245 V C 0.389 176.508 176.094 0.043 0.000 1.047 245 V CA -0.961 61.366 62.300 0.045 0.000 0.955 245 V CB 0.800 32.633 31.823 0.017 0.000 0.988 245 V HN 0.345 nan 8.190 nan 0.000 0.471 246 A N 5.179 128.015 122.820 0.027 0.000 2.340 246 A HA 0.693 5.013 4.320 -0.000 0.000 0.268 246 A C -0.405 177.199 177.584 0.033 0.000 1.100 246 A CA -0.350 51.705 52.037 0.031 0.000 0.803 246 A CB 0.808 19.824 19.000 0.026 0.000 1.043 246 A HN 0.660 nan 8.150 nan 0.000 0.488 247 V N 2.261 122.204 119.914 0.048 0.000 2.448 247 V HA 0.415 4.535 4.120 -0.000 0.000 0.295 247 V C 0.036 176.164 176.094 0.057 0.000 1.025 247 V CA -0.460 61.864 62.300 0.040 0.000 0.859 247 V CB 1.394 33.246 31.823 0.048 0.000 0.988 247 V HN 1.015 nan 8.190 nan 0.000 0.431 248 E N 3.306 123.526 120.200 0.034 0.000 2.183 248 E HA 0.770 5.120 4.350 -0.000 0.000 0.271 248 E C -0.741 175.857 176.600 -0.005 0.000 0.919 248 E CA -0.682 55.743 56.400 0.042 0.000 0.781 248 E CB 1.935 31.674 29.700 0.065 0.000 1.140 248 E HN 0.825 nan 8.360 nan 0.000 0.402 249 A N 2.956 125.769 122.820 -0.011 0.000 2.330 249 A HA 0.686 5.006 4.320 -0.000 0.000 0.327 249 A C -0.727 176.802 177.584 -0.091 0.000 1.155 249 A CA -0.445 51.559 52.037 -0.054 0.000 0.803 249 A CB 1.801 20.782 19.000 -0.031 0.000 1.208 249 A HN 0.455 nan 8.150 nan 0.000 0.477 250 S N 0.029 115.674 115.700 -0.092 0.000 2.588 250 S HA 0.782 5.252 4.470 -0.000 0.000 0.269 250 S C -0.563 173.967 174.600 -0.117 0.000 1.157 250 S CA 0.441 58.565 58.200 -0.127 0.000 0.824 250 S CB 1.606 64.778 63.200 -0.047 0.000 1.126 250 S HN 2.677 nan 8.310 nan 0.000 0.464 251 G N 0.656 109.368 108.800 -0.147 0.000 3.373 251 G HA2 0.443 4.403 3.960 -0.000 0.000 0.685 251 G HA3 0.443 4.403 3.960 -0.000 0.000 0.685 251 G C 0.864 175.678 174.900 -0.144 0.000 1.166 251 G CA 0.370 45.417 45.100 -0.089 0.000 1.063 251 G HN 2.114 nan 8.290 nan 0.000 0.481 252 G N 0.350 109.081 108.800 -0.115 0.000 2.176 252 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.252 252 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.252 252 G C 0.487 175.287 174.900 -0.167 0.000 1.024 252 G CA 0.592 45.640 45.100 -0.085 0.000 0.755 252 G HN 1.565 nan 8.290 nan 0.000 0.507 253 I N 1.626 122.012 120.570 -0.306 0.000 2.365 253 I HA 0.507 4.677 4.170 -0.000 0.000 0.291 253 I C 1.001 177.020 176.117 -0.164 0.000 1.004 253 I CA 0.127 61.185 61.300 -0.403 0.000 1.311 253 I CB 1.454 39.081 38.000 -0.623 0.000 1.401 253 I HN 0.315 nan 8.210 nan 0.000 0.491 254 T N 2.492 117.002 114.554 -0.072 0.000 2.907 254 T HA 0.317 4.667 4.350 -0.000 0.000 0.290 254 T C 0.600 175.296 174.700 -0.006 0.000 1.066 254 T CA -0.832 61.252 62.100 -0.026 0.000 1.012 254 T CB 1.677 70.548 68.868 0.005 0.000 1.184 254 T HN 0.399 nan 8.240 nan 0.000 0.522 255 L N 0.862 122.085 121.223 0.000 0.000 2.043 255 L HA -0.002 4.338 4.340 -0.000 0.000 0.212 255 L C 2.049 178.932 176.870 0.022 0.000 1.075 255 L CA 2.426 57.272 54.840 0.010 0.000 0.752 255 L CB -1.086 40.979 42.059 0.011 0.000 0.891 255 L HN 0.960 nan 8.230 nan 0.000 0.432 256 D N -0.744 119.672 120.400 0.027 0.000 2.117 256 D HA -0.202 4.438 4.640 -0.000 0.000 0.198 256 D C 1.699 178.029 176.300 0.050 0.000 0.982 256 D CA 1.346 55.366 54.000 0.032 0.000 0.828 256 D CB -0.126 40.691 40.800 0.029 0.000 0.967 256 D HN 0.666 nan 8.370 nan 0.000 0.464 257 N N -0.076 118.673 118.700 0.082 0.000 2.280 257 N HA -0.047 4.693 4.740 -0.000 0.000 0.192 257 N C 1.609 177.248 175.510 0.216 0.000 1.109 257 N CA -0.000 53.136 53.050 0.143 0.000 0.855 257 N CB -0.425 38.192 38.487 0.218 0.000 0.974 257 N HN 0.205 nan 8.380 nan 0.000 0.482 258 L N 1.353 122.657 121.223 0.135 0.000 2.021 258 L HA -0.014 4.326 4.340 -0.000 0.000 0.215 258 L C -0.922 175.985 176.870 0.062 0.000 1.074 258 L CA 2.119 57.018 54.840 0.099 0.000 0.760 258 L CB -1.554 40.507 42.059 0.003 0.000 0.889 258 L HN 0.058 nan 8.230 nan 0.000 0.433 259 P HA -0.198 nan 4.420 nan 0.000 0.218 259 P C 1.417 178.692 177.300 -0.041 0.000 1.146 259 P CA 1.516 64.604 63.100 -0.020 0.000 0.813 259 P CB -0.109 31.588 31.700 -0.004 0.000 0.778 260 Q N -2.125 117.657 119.800 -0.030 0.000 2.224 260 Q HA -0.087 4.253 4.340 -0.000 0.000 0.203 260 Q C 1.464 177.357 176.000 -0.177 0.000 0.970 260 Q CA 1.122 56.841 55.803 -0.140 0.000 0.865 260 Q CB -0.444 28.146 28.738 -0.246 0.000 0.922 260 Q HN 0.329 nan 8.270 nan 0.000 0.445 261 F N -0.454 119.475 119.950 -0.035 0.000 2.664 261 F HA 0.036 4.563 4.527 -0.000 0.000 0.296 261 F C 0.908 176.607 175.800 -0.167 0.000 1.125 261 F CA -0.452 57.498 58.000 -0.083 0.000 1.444 261 F CB 0.283 39.179 39.000 -0.174 0.000 1.114 261 F HN -0.050 nan 8.300 nan 0.000 0.576 262 C N 1.435 120.609 119.300 -0.210 0.000 2.632 262 C HA 0.605 5.065 4.460 -0.000 0.000 0.415 262 C C 0.980 175.858 174.990 -0.188 0.000 1.332 262 C CA -0.276 58.380 59.018 -0.603 0.000 1.874 262 C CB -0.724 26.692 27.740 -0.540 0.000 2.596 262 C HN 0.578 nan 8.230 nan 0.000 0.590 263 G N 3.700 112.503 108.800 0.005 0.000 2.576 263 G HA2 0.548 4.508 3.960 -0.000 0.000 0.290 263 G HA3 0.548 4.508 3.960 -0.000 0.000 0.290 263 G C -2.421 172.630 174.900 0.252 0.000 1.442 263 G CA -0.489 44.636 45.100 0.041 0.000 0.792 263 G HN 0.269 nan 8.290 nan 0.000 0.491 264 P HA -0.054 nan 4.420 nan 0.000 0.222 264 P C 0.538 177.715 177.300 -0.204 0.000 1.147 264 P CA 1.213 64.225 63.100 -0.147 0.000 0.790 264 P CB 0.098 31.572 31.700 -0.377 0.000 0.780 265 H N -1.312 117.869 119.070 0.185 0.000 2.542 265 H HA 0.216 4.772 4.556 -0.000 0.000 0.283 265 H C 0.422 175.857 175.328 0.177 0.000 1.059 265 H CA -0.495 55.642 56.048 0.148 0.000 1.162 265 H CB 0.167 29.998 29.762 0.115 0.000 1.539 265 H HN 0.026 nan 8.280 nan 0.000 0.543 266 I N 1.375 122.162 120.570 0.361 0.000 2.339 266 I HA 0.065 4.235 4.170 -0.000 0.000 0.290 266 I C 0.247 176.643 176.117 0.466 0.000 0.994 266 I CA -0.304 61.224 61.300 0.379 0.000 1.191 266 I CB 1.719 39.938 38.000 0.365 0.000 1.343 266 I HN 0.247 nan 8.210 nan 0.000 0.458 267 D N 4.238 124.798 120.400 0.267 0.000 2.324 267 D HA 0.104 4.744 4.640 -0.000 0.000 0.212 267 D C 0.316 176.680 176.300 0.108 0.000 0.984 267 D CA 1.134 55.179 54.000 0.075 0.000 0.885 267 D CB 1.288 42.081 40.800 -0.011 0.000 0.996 267 D HN 0.219 nan 8.370 nan 0.000 0.505 268 V N 1.443 121.512 119.914 0.258 0.000 2.760 268 V HA 0.408 4.528 4.120 -0.000 0.000 0.309 268 V C -0.549 175.688 176.094 0.237 0.000 1.077 268 V CA -0.707 61.726 62.300 0.222 0.000 0.910 268 V CB 2.944 34.758 31.823 -0.015 0.000 1.008 268 V HN -0.100 nan 8.190 nan 0.000 0.424 269 I N 3.644 124.350 120.570 0.227 0.000 2.439 269 I HA 0.446 4.616 4.170 -0.000 0.000 0.283 269 I C 0.058 176.155 176.117 -0.033 0.000 1.023 269 I CA -0.161 61.138 61.300 -0.002 0.000 1.100 269 I CB 2.099 39.982 38.000 -0.195 0.000 1.238 269 I HN 0.736 nan 8.210 nan 0.000 0.445 270 S N 6.704 122.363 115.700 -0.068 0.000 2.525 270 S HA 0.798 5.268 4.470 -0.000 0.000 0.290 270 S C -0.550 174.009 174.600 -0.069 0.000 1.152 270 S CA -0.828 57.341 58.200 -0.052 0.000 1.072 270 S CB 1.738 64.934 63.200 -0.006 0.000 1.027 270 S HN 0.541 nan 8.310 nan 0.000 0.500 271 M N 2.900 122.473 119.600 -0.045 0.000 2.106 271 M HA 0.376 4.856 4.480 -0.000 0.000 0.288 271 M C 1.238 177.522 176.300 -0.026 0.000 0.941 271 M CA -0.792 54.474 55.300 -0.057 0.000 0.934 271 M CB 2.041 34.607 32.600 -0.058 0.000 1.551 271 M HN 0.966 nan 8.290 nan 0.000 0.437 272 G N 2.769 111.553 108.800 -0.028 0.000 2.450 272 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.220 272 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.220 272 G C 1.211 176.106 174.900 -0.009 0.000 1.130 272 G CA 0.797 45.890 45.100 -0.012 0.000 0.760 272 G HN 0.676 nan 8.290 nan 0.000 0.557 273 M N 0.010 119.599 119.600 -0.018 0.000 2.279 273 M HA 0.053 4.533 4.480 -0.000 0.000 0.264 273 M C 2.378 178.678 176.300 0.000 0.000 1.062 273 M CA 0.824 56.118 55.300 -0.010 0.000 1.099 273 M CB -0.302 32.288 32.600 -0.017 0.000 1.394 273 M HN 0.193 nan 8.290 nan 0.000 0.426 274 L N -0.513 120.711 121.223 0.001 0.000 2.191 274 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 274 L C 2.441 179.324 176.870 0.021 0.000 1.103 274 L CA 1.617 56.464 54.840 0.012 0.000 0.769 274 L CB -0.928 41.138 42.059 0.012 0.000 0.908 274 L HN 0.475 nan 8.230 nan 0.000 0.438 275 T N -6.060 108.506 114.554 0.020 0.000 2.978 275 T HA 0.023 4.373 4.350 -0.000 0.000 0.248 275 T C 1.685 176.401 174.700 0.027 0.000 1.018 275 T CA -0.193 61.925 62.100 0.030 0.000 1.026 275 T CB 0.203 69.088 68.868 0.027 0.000 1.032 275 T HN 0.190 nan 8.240 nan 0.000 0.485 276 Q N 0.813 120.622 119.800 0.015 0.000 2.354 276 Q HA 0.435 4.775 4.340 -0.000 0.000 0.203 276 Q C 1.222 177.227 176.000 0.008 0.000 0.933 276 Q CA 0.780 56.589 55.803 0.010 0.000 0.901 276 Q CB 0.341 29.081 28.738 0.003 0.000 1.007 276 Q HN 0.643 nan 8.270 nan 0.000 0.495 277 A N -0.016 122.810 122.820 0.009 0.000 2.676 277 A HA 0.566 4.886 4.320 -0.000 0.000 0.258 277 A C -0.426 177.165 177.584 0.012 0.000 0.898 277 A CA -0.320 51.722 52.037 0.007 0.000 1.087 277 A CB 0.533 19.534 19.000 0.002 0.000 1.214 277 A HN 0.121 nan 8.150 nan 0.000 0.474 278 A N 1.525 124.357 122.820 0.020 0.000 2.253 278 A HA 0.701 5.021 4.320 -0.000 0.000 0.316 278 A C -2.605 174.996 177.584 0.028 0.000 1.327 278 A CA -1.310 50.742 52.037 0.025 0.000 0.917 278 A CB -0.201 18.820 19.000 0.035 0.000 1.162 278 A HN 0.254 nan 8.150 nan 0.000 0.535 279 P HA 0.328 nan 4.420 nan 0.000 0.268 279 P C 0.217 177.538 177.300 0.035 0.000 1.204 279 P CA 0.035 63.148 63.100 0.021 0.000 0.768 279 P CB 0.781 32.488 31.700 0.012 0.000 0.842 280 A N 3.666 126.511 122.820 0.041 0.000 2.483 280 A HA 0.193 4.513 4.320 -0.000 0.000 0.238 280 A C 0.330 177.947 177.584 0.056 0.000 1.070 280 A CA -0.182 51.898 52.037 0.071 0.000 0.770 280 A CB -0.360 18.683 19.000 0.073 0.000 1.008 280 A HN 0.543 nan 8.150 nan 0.000 0.497 281 L N 0.835 122.106 121.223 0.080 0.000 2.456 281 L HA 0.225 4.565 4.340 -0.000 0.000 0.257 281 L C 0.184 177.000 176.870 -0.089 0.000 1.162 281 L CA -0.553 54.254 54.840 -0.055 0.000 0.808 281 L CB 0.560 42.521 42.059 -0.163 0.000 1.136 281 L HN 0.722 nan 8.230 nan 0.000 0.466 282 D N 1.060 121.329 120.400 -0.217 0.000 2.359 282 D HA 0.363 5.003 4.640 -0.000 0.000 0.230 282 D C -1.121 175.029 176.300 -0.250 0.000 1.118 282 D CA 0.008 53.936 54.000 -0.119 0.000 0.844 282 D CB 0.283 41.041 40.800 -0.070 0.000 1.059 282 D HN 0.081 nan 8.370 nan 0.000 0.493 283 F N 1.281 121.309 119.950 0.129 0.000 2.561 283 F HA 0.468 4.995 4.527 -0.000 0.000 0.321 283 F C 0.704 176.614 175.800 0.183 0.000 1.065 283 F CA -0.776 57.326 58.000 0.170 0.000 0.934 283 F CB 2.058 41.170 39.000 0.188 0.000 1.215 283 F HN 0.221 nan 8.300 nan 0.000 0.471 284 S N 2.112 118.081 115.700 0.447 0.000 2.570 284 S HA 0.815 5.285 4.470 -0.000 0.000 0.286 284 S C -1.830 173.013 174.600 0.405 0.000 1.099 284 S CA -0.762 57.653 58.200 0.358 0.000 0.913 284 S CB 2.023 65.379 63.200 0.261 0.000 1.085 284 S HN 0.616 nan 8.310 nan 0.000 0.480 285 L N 1.873 123.296 121.223 0.333 0.000 2.343 285 L HA 0.613 4.953 4.340 -0.000 0.000 0.278 285 L C -1.116 175.926 176.870 0.287 0.000 0.996 285 L CA -0.242 54.783 54.840 0.309 0.000 0.831 285 L CB 1.331 43.554 42.059 0.275 0.000 1.232 285 L HN 0.724 nan 8.230 nan 0.000 0.413 286 K N 6.429 127.044 120.400 0.358 0.000 2.389 286 K HA 0.331 4.651 4.320 -0.000 0.000 0.261 286 K C -0.791 176.019 176.600 0.349 0.000 1.014 286 K CA -0.634 55.859 56.287 0.344 0.000 0.920 286 K CB 1.941 34.693 32.500 0.421 0.000 1.149 286 K HN 0.637 nan 8.250 nan 0.000 0.444 287 L N 4.880 126.229 121.223 0.210 0.000 2.530 287 L HA 0.056 4.396 4.340 -0.000 0.000 0.273 287 L C 0.466 177.426 176.870 0.150 0.000 1.141 287 L CA 0.081 54.981 54.840 0.099 0.000 0.905 287 L CB -0.097 41.985 42.059 0.038 0.000 1.202 287 L HN 0.628 nan 8.230 nan 0.000 0.473 288 F N 3.241 123.237 119.950 0.076 0.000 2.724 288 F HA 0.663 5.190 4.527 -0.000 0.000 0.306 288 F C 0.315 176.148 175.800 0.055 0.000 1.100 288 F CA -0.120 57.927 58.000 0.079 0.000 1.255 288 F CB -0.007 39.059 39.000 0.111 0.000 1.072 288 F HN 0.348 nan 8.300 nan 0.000 0.589 289 A N 1.192 123.706 122.820 -0.510 0.000 2.486 289 A HA 0.717 5.037 4.320 -0.000 0.000 0.300 289 A C -1.265 176.174 177.584 -0.241 0.000 1.048 289 A CA -0.767 51.074 52.037 -0.326 0.000 0.696 289 A CB 1.563 20.310 19.000 -0.421 0.000 1.278 289 A HN 0.271 nan 8.150 nan 0.000 0.405 290 K N 1.237 121.567 120.400 -0.116 0.000 2.581 290 K HA 0.614 4.934 4.320 -0.000 0.000 0.249 290 K C -0.375 176.197 176.600 -0.046 0.000 0.966 290 K CA -0.205 56.034 56.287 -0.080 0.000 0.811 290 K CB 1.106 33.578 32.500 -0.046 0.000 1.223 290 K HN 0.835 nan 8.250 nan 0.000 0.438 291 E N 0.995 121.169 120.200 -0.043 0.000 2.448 291 E HA -0.026 4.324 4.350 -0.000 0.000 0.267 291 E C -0.939 175.648 176.600 -0.023 0.000 0.472 291 E CA 0.650 57.036 56.400 -0.024 0.000 1.180 291 E CB -0.219 29.473 29.700 -0.013 0.000 3.942 291 E HN 0.496 nan 8.360 nan 0.000 0.504 292 V N 0.000 119.895 119.914 -0.032 0.000 2.409 292 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 292 V CA 0.000 nan 62.300 nan 0.000 1.235 292 V CB 0.000 nan 31.823 nan 0.000 1.184 292 V HN 0.000 nan 8.190 nan 0.000 0.556