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_J 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 SLKLF 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 0.000 176.270 176.300 -0.051 0.000 2.045 4 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 4 D CB 0.000 40.782 40.800 -0.031 0.000 0.688 5 A N 3.300 126.083 122.820 -0.063 0.000 1.948 5 A HA -0.204 4.116 4.320 0.000 0.000 0.220 5 A C 1.631 179.178 177.584 -0.063 0.000 1.177 5 A CA 1.782 53.768 52.037 -0.085 0.000 0.636 5 A CB -0.457 18.489 19.000 -0.091 0.000 0.815 5 A HN 0.743 nan 8.150 nan 0.000 0.449 6 E N -0.962 119.210 120.200 -0.047 0.000 2.150 6 E HA -0.087 4.263 4.350 0.000 0.000 0.193 6 E C 1.928 178.515 176.600 -0.021 0.000 0.985 6 E CA 0.666 57.043 56.400 -0.038 0.000 0.814 6 E CB -0.289 29.390 29.700 -0.036 0.000 0.752 6 E HN 0.628 nan 8.360 nan 0.000 0.466 7 G N 0.735 109.524 108.800 -0.017 0.000 2.712 7 G HA2 -0.099 3.861 3.960 0.000 0.000 0.212 7 G HA3 -0.099 3.861 3.960 0.000 0.000 0.212 7 G C 1.397 176.304 174.900 0.012 0.000 1.142 7 G CA -0.099 44.996 45.100 -0.008 0.000 0.789 7 G HN 0.059 nan 8.290 nan 0.000 0.535 8 L N 0.982 122.221 121.223 0.028 0.000 2.275 8 L HA 0.013 4.353 4.340 0.000 0.000 0.215 8 L C 3.089 180.090 176.870 0.219 0.000 1.119 8 L CA 1.477 56.370 54.840 0.089 0.000 0.790 8 L CB -1.298 40.758 42.059 -0.006 0.000 0.919 8 L HN 0.329 nan 8.230 nan 0.000 0.443 9 A N 0.091 123.009 122.820 0.164 0.000 2.019 9 A HA -0.150 4.170 4.320 0.000 0.000 0.219 9 A C 2.274 179.827 177.584 -0.051 0.000 1.164 9 A CA 0.964 53.010 52.037 0.016 0.000 0.644 9 A CB -0.525 18.436 19.000 -0.064 0.000 0.805 9 A HN 0.416 nan 8.150 nan 0.000 0.449 10 L N -0.756 120.457 121.223 -0.015 0.000 2.353 10 L HA -0.139 4.201 4.340 0.000 0.000 0.220 10 L C 2.062 178.912 176.870 -0.032 0.000 1.133 10 L CA 0.601 55.422 54.840 -0.031 0.000 0.798 10 L CB -0.587 41.461 42.059 -0.019 0.000 0.922 10 L HN 0.396 nan 8.230 nan 0.000 0.445 11 L N -0.191 121.028 121.223 -0.006 0.000 2.376 11 L HA -0.057 4.283 4.340 0.000 0.000 0.219 11 L C 0.676 177.519 176.870 -0.046 0.000 1.133 11 L CA 0.485 55.322 54.840 -0.004 0.000 0.816 11 L CB -0.080 42.017 42.059 0.063 0.000 0.933 11 L HN 0.230 nan 8.230 nan 0.000 0.449 12 L N 0.928 122.091 121.223 -0.100 0.000 2.277 12 L HA 0.364 4.704 4.340 0.000 0.000 0.284 12 L C -2.217 174.569 176.870 -0.141 0.000 1.028 12 L CA -1.967 52.778 54.840 -0.158 0.000 0.835 12 L CB 0.626 42.477 42.059 -0.346 0.000 1.215 12 L HN -0.208 nan 8.230 nan 0.000 0.425 13 P HA 0.112 nan 4.420 nan 0.000 0.268 13 P C -1.896 175.343 177.300 -0.101 0.000 1.204 13 P CA -1.125 61.923 63.100 -0.087 0.000 0.768 13 P CB 0.308 31.968 31.700 -0.067 0.000 0.842 14 P HA -0.112 nan 4.420 nan 0.000 0.219 14 P C 1.191 178.440 177.300 -0.086 0.000 1.150 14 P CA 1.019 64.062 63.100 -0.094 0.000 0.814 14 P CB 0.051 31.707 31.700 -0.073 0.000 0.787 15 V N 0.439 120.311 119.914 -0.071 0.000 2.427 15 V HA -0.178 3.942 4.120 0.000 0.000 0.248 15 V C 2.590 178.639 176.094 -0.075 0.000 1.051 15 V CA 2.463 64.724 62.300 -0.066 0.000 1.048 15 V CB -1.935 29.857 31.823 -0.052 0.000 0.666 15 V HN 0.177 nan 8.190 nan 0.000 0.456 16 T N 0.591 115.102 114.554 -0.072 0.000 2.708 16 T HA -0.136 4.214 4.350 0.000 0.000 0.266 16 T C 1.919 176.562 174.700 -0.095 0.000 1.037 16 T CA 1.496 63.555 62.100 -0.068 0.000 1.146 16 T CB -0.289 68.551 68.868 -0.046 0.000 0.865 16 T HN 0.272 nan 8.240 nan 0.000 0.435 17 L N 0.715 121.873 121.223 -0.110 0.000 2.017 17 L HA -0.119 4.221 4.340 0.000 0.000 0.208 17 L C 3.139 179.903 176.870 -0.175 0.000 1.073 17 L CA 1.377 56.136 54.840 -0.135 0.000 0.745 17 L CB -0.849 41.108 42.059 -0.171 0.000 0.894 17 L HN 0.275 nan 8.230 nan 0.000 0.432 18 A N 0.161 122.898 122.820 -0.139 0.000 1.883 18 A HA -0.241 4.079 4.320 0.000 0.000 0.217 18 A C 2.524 180.009 177.584 -0.165 0.000 1.186 18 A CA 2.046 54.004 52.037 -0.133 0.000 0.624 18 A CB -0.770 18.174 19.000 -0.093 0.000 0.822 18 A HN 0.437 nan 8.150 nan 0.000 0.444 19 A N -0.937 121.791 122.820 -0.153 0.000 1.902 19 A HA -0.020 4.301 4.320 0.000 0.000 0.217 19 A C 2.127 179.559 177.584 -0.253 0.000 1.181 19 A CA 1.766 53.709 52.037 -0.156 0.000 0.623 19 A CB -0.598 18.338 19.000 -0.107 0.000 0.818 19 A HN 0.527 nan 8.150 nan 0.000 0.443 20 L N -0.239 120.772 121.223 -0.353 0.000 1.994 20 L HA -0.109 4.231 4.340 0.000 0.000 0.208 20 L C 2.533 178.718 176.870 -1.140 0.000 1.071 20 L CA 1.780 56.224 54.840 -0.660 0.000 0.745 20 L CB -0.678 41.010 42.059 -0.618 0.000 0.892 20 L HN 0.176 nan 8.230 nan 0.000 0.431 21 V N -0.133 119.263 119.914 -0.864 0.000 2.287 21 V HA -0.322 3.798 4.120 0.000 0.000 0.248 21 V C 2.256 178.184 176.094 -0.277 0.000 1.053 21 V CA 1.989 63.946 62.300 -0.573 0.000 1.027 21 V CB -0.691 30.982 31.823 -0.251 0.000 0.646 21 V HN 0.455 nan 8.190 nan 0.000 0.447 22 D N 0.230 120.492 120.400 -0.229 0.000 2.123 22 D HA -0.144 4.496 4.640 0.000 0.000 0.196 22 D C 2.425 178.674 176.300 -0.085 0.000 0.992 22 D CA 1.817 55.743 54.000 -0.122 0.000 0.833 22 D CB -0.360 40.377 40.800 -0.105 0.000 0.954 22 D HN 0.611 nan 8.370 nan 0.000 0.455 23 S N -0.405 115.210 115.700 -0.142 0.000 2.402 23 S HA -0.145 4.325 4.470 0.000 0.000 0.229 23 S C 1.937 176.609 174.600 0.121 0.000 1.021 23 S CA 0.509 58.687 58.200 -0.036 0.000 0.974 23 S CB -0.615 62.556 63.200 -0.049 0.000 0.800 23 S HN 0.263 nan 8.310 nan 0.000 0.484 24 W N 1.692 122.992 121.300 -0.001 0.000 2.381 24 W HA 0.276 4.936 4.660 0.000 0.000 0.301 24 W C 2.208 178.705 176.519 -0.036 0.000 1.205 24 W CA -0.292 57.045 57.345 -0.014 0.000 1.285 24 W CB -1.280 28.177 29.460 -0.005 0.000 1.133 24 W HN 0.330 nan 8.180 nan 0.000 0.521 25 L N -0.129 121.199 121.223 0.176 0.000 2.093 25 L HA -0.128 4.212 4.340 0.000 0.000 0.208 25 L C 2.751 179.648 176.870 0.046 0.000 1.085 25 L CA 1.307 56.188 54.840 0.068 0.000 0.755 25 L CB -0.769 41.295 42.059 0.009 0.000 0.904 25 L HN -0.095 nan 8.230 nan 0.000 0.435 26 R N 0.419 120.946 120.500 0.044 0.000 2.096 26 R HA -0.219 4.121 4.340 0.000 0.000 0.235 26 R C 2.207 178.533 176.300 0.043 0.000 1.127 26 R CA 1.683 57.801 56.100 0.031 0.000 0.968 26 R CB -0.110 30.204 30.300 0.022 0.000 0.861 26 R HN 0.381 nan 8.270 nan 0.000 0.440 27 E N 0.125 120.366 120.200 0.069 0.000 2.058 27 E HA -0.242 4.108 4.350 0.000 0.000 0.194 27 E C 1.187 177.810 176.600 0.038 0.000 0.997 27 E CA 1.863 58.298 56.400 0.058 0.000 0.801 27 E CB -0.102 29.646 29.700 0.081 0.000 0.746 27 E HN 0.261 nan 8.360 nan 0.000 0.450 28 D N -1.038 119.386 120.400 0.039 0.000 2.289 28 D HA -0.036 4.604 4.640 0.000 0.000 0.207 28 D C -0.560 175.755 176.300 0.026 0.000 0.966 28 D CA 0.331 54.345 54.000 0.023 0.000 0.868 28 D CB 0.332 41.140 40.800 0.013 0.000 0.943 28 D HN 0.074 nan 8.370 nan 0.000 0.514 29 C N 1.310 120.625 119.300 0.024 0.000 3.362 29 C HA 0.374 4.834 4.460 0.000 0.000 0.276 29 C C -1.808 173.189 174.990 0.011 0.000 1.102 29 C CA -1.125 57.904 59.018 0.019 0.000 1.361 29 C CB 0.485 28.229 27.740 0.007 0.000 1.822 29 C HN 0.127 nan 8.230 nan 0.000 0.538 30 P HA 0.178 nan 4.420 nan 0.000 0.231 30 P C 0.847 178.148 177.300 0.002 0.000 1.168 30 P CA 1.214 64.322 63.100 0.014 0.000 0.779 30 P CB 0.590 32.304 31.700 0.023 0.000 0.844 31 G N -0.283 108.511 108.800 -0.009 0.000 3.359 31 G HA2 0.449 4.409 3.960 0.000 0.000 0.187 31 G HA3 0.449 4.409 3.960 0.000 0.000 0.187 31 G C -0.879 173.956 174.900 -0.108 0.000 1.294 31 G CA -0.509 44.569 45.100 -0.037 0.000 0.769 31 G HN 0.033 nan 8.290 nan 0.000 0.733 32 L N 1.498 122.585 121.223 -0.225 0.000 2.380 32 L HA 0.289 4.629 4.340 0.000 0.000 0.273 32 L C -0.110 176.455 176.870 -0.509 0.000 1.138 32 L CA -0.527 54.046 54.840 -0.445 0.000 0.832 32 L CB 0.976 42.576 42.059 -0.764 0.000 1.124 32 L HN 0.381 nan 8.230 nan 0.000 0.454 33 N N 1.710 120.217 118.700 -0.322 0.000 3.083 33 N HA 0.100 4.840 4.740 0.000 0.000 0.260 33 N C 0.622 176.057 175.510 -0.124 0.000 1.163 33 N CA -0.141 52.818 53.050 -0.152 0.000 1.060 33 N CB 0.051 38.519 38.487 -0.031 0.000 1.345 33 N HN 0.371 nan 8.380 nan 0.000 0.515 34 Y N 1.129 121.444 120.300 0.024 0.000 2.139 34 Y HA -0.278 4.272 4.550 0.000 0.000 0.282 34 Y C 2.290 178.203 175.900 0.022 0.000 1.179 34 Y CA 1.678 59.789 58.100 0.018 0.000 1.161 34 Y CB -0.482 37.987 38.460 0.014 0.000 0.970 34 Y HN 0.543 nan 8.280 nan 0.000 0.511 35 A N 0.278 123.209 122.820 0.185 0.000 2.125 35 A HA -0.095 4.225 4.320 0.000 0.000 0.219 35 A C 2.402 180.043 177.584 0.096 0.000 1.156 35 A CA 1.358 53.469 52.037 0.123 0.000 0.671 35 A CB -1.116 17.949 19.000 0.108 0.000 0.794 35 A HN 0.463 nan 8.150 nan 0.000 0.459 36 A N 0.009 122.882 122.820 0.087 0.000 1.978 36 A HA -0.085 4.235 4.320 0.000 0.000 0.220 36 A C 2.019 179.609 177.584 0.010 0.000 1.170 36 A CA 1.473 53.558 52.037 0.079 0.000 0.636 36 A CB -0.529 18.511 19.000 0.067 0.000 0.810 36 A HN 0.513 nan 8.150 nan 0.000 0.448 37 L N -0.541 120.691 121.223 0.016 0.000 2.275 37 L HA -0.109 4.231 4.340 0.000 0.000 0.215 37 L C 2.270 179.150 176.870 0.017 0.000 1.119 37 L CA 0.559 55.402 54.840 0.004 0.000 0.790 37 L CB -0.439 41.636 42.059 0.027 0.000 0.919 37 L HN 0.259 nan 8.230 nan 0.000 0.443 38 V N -0.618 119.319 119.914 0.039 0.000 2.346 38 V HA -0.178 3.942 4.120 0.000 0.000 0.244 38 V C 2.552 178.667 176.094 0.035 0.000 1.037 38 V CA 1.894 64.217 62.300 0.039 0.000 1.029 38 V CB -0.241 31.612 31.823 0.049 0.000 0.663 38 V HN 0.574 nan 8.190 nan 0.000 0.454 39 S N -0.517 115.211 115.700 0.047 0.000 2.439 39 S HA 0.332 4.802 4.470 0.000 0.000 0.224 39 S C 1.358 175.979 174.600 0.034 0.000 1.029 39 S CA 0.639 58.870 58.200 0.051 0.000 0.946 39 S CB 0.060 63.309 63.200 0.082 0.000 0.797 39 S HN 1.216 nan 8.310 nan 0.000 0.504 40 G N 1.202 110.005 108.800 0.005 0.000 2.698 40 G HA2 0.125 4.085 3.960 0.000 0.000 0.233 40 G HA3 0.125 4.085 3.960 0.000 0.000 0.233 40 G C 0.336 175.226 174.900 -0.016 0.000 1.352 40 G CA -0.166 44.907 45.100 -0.045 0.000 0.879 40 G HN 1.422 nan 8.290 nan 0.000 0.567 41 A N -0.035 122.768 122.820 -0.028 0.000 2.535 41 A HA 0.722 5.042 4.320 0.000 0.000 0.273 41 A C 1.372 179.009 177.584 0.088 0.000 1.267 41 A CA 1.355 53.448 52.037 0.093 0.000 0.940 41 A CB -0.228 18.762 19.000 -0.017 0.000 1.101 41 A HN 2.341 nan 8.150 nan 0.000 0.521 42 G N 1.144 109.971 108.800 0.045 0.000 2.432 42 G HA2 0.417 4.377 3.960 0.000 0.000 0.239 42 G HA3 0.417 4.377 3.960 0.000 0.000 0.239 42 G C -2.768 172.139 174.900 0.012 0.000 1.291 42 G CA -0.713 44.398 45.100 0.019 0.000 0.863 42 G HN 0.156 nan 8.290 nan 0.000 0.560 43 P HA 0.166 nan 4.420 nan 0.000 0.264 43 P C -0.261 177.003 177.300 -0.061 0.000 1.193 43 P CA 0.311 63.394 63.100 -0.029 0.000 0.763 43 P CB 1.029 32.710 31.700 -0.031 0.000 0.810 44 S N 1.903 117.550 115.700 -0.089 0.000 2.661 44 S HA 0.669 5.139 4.470 0.000 0.000 0.285 44 S C -1.121 173.348 174.600 -0.218 0.000 1.138 44 S CA -0.715 57.399 58.200 -0.143 0.000 0.855 44 S CB 1.751 64.890 63.200 -0.101 0.000 1.136 44 S HN 0.412 nan 8.310 nan 0.000 0.484 45 Q N 0.200 119.786 119.800 -0.357 0.000 2.379 45 Q HA 0.851 5.191 4.340 0.000 0.000 0.278 45 Q C -1.460 174.265 176.000 -0.459 0.000 1.068 45 Q CA -1.093 54.438 55.803 -0.454 0.000 0.816 45 Q CB 1.584 30.002 28.738 -0.534 0.000 1.387 45 Q HN 0.731 nan 8.270 nan 0.000 0.413 46 A N 0.652 123.392 122.820 -0.134 0.000 2.414 46 A HA 0.904 5.224 4.320 0.000 0.000 0.306 46 A C -1.092 176.663 177.584 0.285 0.000 1.054 46 A CA -0.292 51.830 52.037 0.142 0.000 0.724 46 A CB 1.699 20.721 19.000 0.037 0.000 1.267 46 A HN 0.961 nan 8.150 nan 0.000 0.418 47 A N 1.315 124.351 122.820 0.361 0.000 2.290 47 A HA 0.616 4.936 4.320 0.000 0.000 0.310 47 A C -0.551 176.939 177.584 -0.156 0.000 1.202 47 A CA -0.402 51.616 52.037 -0.032 0.000 0.837 47 A CB 0.372 19.195 19.000 -0.295 0.000 1.139 47 A HN 1.458 nan 8.150 nan 0.000 0.509 48 L N 2.777 123.817 121.223 -0.305 0.000 2.265 48 L HA 0.624 4.964 4.340 0.000 0.000 0.288 48 L C -1.251 175.475 176.870 -0.240 0.000 1.058 48 L CA -0.136 54.604 54.840 -0.167 0.000 0.809 48 L CB 0.077 41.971 42.059 -0.274 0.000 1.179 48 L HN 0.670 nan 8.230 nan 0.000 0.429 49 W N 4.600 126.012 121.300 0.186 0.000 2.587 49 W HA 0.734 5.394 4.660 0.000 0.000 0.324 49 W C -0.280 176.395 176.519 0.260 0.000 1.040 49 W CA -0.832 56.621 57.345 0.180 0.000 1.222 49 W CB 1.797 31.326 29.460 0.115 0.000 1.381 49 W HN 0.704 nan 8.180 nan 0.000 0.483 50 A N 3.149 126.221 122.820 0.420 0.000 2.252 50 A HA 0.466 4.786 4.320 0.000 0.000 0.309 50 A C 0.329 177.937 177.584 0.040 0.000 1.285 50 A CA -0.585 51.524 52.037 0.120 0.000 0.900 50 A CB 0.616 19.698 19.000 0.138 0.000 1.157 50 A HN 0.845 nan 8.150 nan 0.000 0.536 51 K N 1.012 121.352 120.400 -0.100 0.000 2.358 51 K HA 0.218 4.538 4.320 0.000 0.000 0.200 51 K C -0.151 176.392 176.600 -0.095 0.000 1.030 51 K CA 0.296 56.552 56.287 -0.051 0.000 1.097 51 K CB 0.714 33.199 32.500 -0.024 0.000 0.862 51 K HN 0.547 nan 8.250 nan 0.000 0.534 52 S N 1.720 117.315 115.700 -0.174 0.000 2.536 52 S HA 0.448 4.918 4.470 0.000 0.000 0.298 52 S C -2.669 171.869 174.600 -0.103 0.000 1.083 52 S CA -1.382 56.736 58.200 -0.137 0.000 0.995 52 S CB 1.942 65.034 63.200 -0.179 0.000 1.058 52 S HN -0.024 nan 8.310 nan 0.000 0.488 53 P HA 0.633 nan 4.420 nan 0.000 0.276 53 P C 0.297 177.585 177.300 -0.021 0.000 1.252 53 P CA 0.066 63.151 63.100 -0.025 0.000 0.802 53 P CB 0.920 32.614 31.700 -0.010 0.000 1.035 54 G N -0.713 108.089 108.800 0.003 0.000 2.288 54 G HA2 0.181 4.141 3.960 0.000 0.000 0.227 54 G HA3 0.181 4.141 3.960 0.000 0.000 0.227 54 G C -1.849 173.074 174.900 0.039 0.000 1.339 54 G CA -0.459 44.652 45.100 0.018 0.000 1.057 54 G HN 0.470 nan 8.290 nan 0.000 0.470 55 V N 0.795 120.743 119.914 0.056 0.000 2.540 55 V HA 0.626 4.746 4.120 0.000 0.000 0.302 55 V C -0.190 175.968 176.094 0.106 0.000 1.035 55 V CA -0.660 61.676 62.300 0.060 0.000 0.873 55 V CB 1.507 33.348 31.823 0.031 0.000 0.992 55 V HN 0.930 nan 8.190 nan 0.000 0.428 56 L N 5.018 126.306 121.223 0.108 0.000 2.360 56 L HA 0.734 5.074 4.340 0.000 0.000 0.276 56 L C 0.206 177.106 176.870 0.049 0.000 1.121 56 L CA 0.561 55.483 54.840 0.136 0.000 0.845 56 L CB 0.425 42.540 42.059 0.094 0.000 1.143 56 L HN 0.869 nan 8.230 nan 0.000 0.452 57 A N 3.346 126.214 122.820 0.080 0.000 2.517 57 A HA 0.708 5.028 4.320 0.000 0.000 0.297 57 A C 0.303 177.993 177.584 0.176 0.000 1.050 57 A CA 0.092 52.183 52.037 0.089 0.000 0.694 57 A CB 1.404 20.446 19.000 0.070 0.000 1.277 57 A HN 1.574 nan 8.150 nan 0.000 0.400 58 G N 0.537 109.528 108.800 0.318 0.000 2.183 58 G HA2 -0.181 3.779 3.960 0.000 0.000 0.168 58 G HA3 -0.181 3.779 3.960 0.000 0.000 0.168 58 G C 0.673 175.715 174.900 0.237 0.000 1.008 58 G CA 0.511 45.860 45.100 0.416 0.000 0.677 58 G HN 0.747 nan 8.290 nan 0.000 0.498 59 Q N 0.110 119.851 119.800 -0.098 0.000 2.096 59 Q HA -0.143 4.198 4.340 0.000 0.000 0.208 59 Q C -0.321 175.672 176.000 -0.012 0.000 0.993 59 Q CA 2.220 57.813 55.803 -0.351 0.000 0.862 59 Q CB -0.522 27.578 28.738 -1.063 0.000 0.915 59 Q HN 0.522 nan 8.270 nan 0.000 0.416 60 P HA -0.149 nan 4.420 nan 0.000 0.218 60 P C 0.629 177.783 177.300 -0.243 0.000 1.149 60 P CA 1.254 64.174 63.100 -0.299 0.000 0.817 60 P CB -0.114 31.194 31.700 -0.653 0.000 0.785 61 F N -2.171 117.802 119.950 0.039 0.000 2.163 61 F HA -0.019 4.508 4.527 0.000 0.000 0.297 61 F C 2.309 178.264 175.800 0.259 0.000 1.094 61 F CA 0.779 58.869 58.000 0.150 0.000 1.290 61 F CB -1.229 37.906 39.000 0.225 0.000 1.017 61 F HN -0.185 nan 8.300 nan 0.000 0.483 62 F N 1.549 121.718 119.950 0.365 0.000 2.095 62 F HA -0.267 4.260 4.527 0.000 0.000 0.298 62 F C 2.106 178.128 175.800 0.369 0.000 1.104 62 F CA 1.788 60.008 58.000 0.366 0.000 1.232 62 F CB -0.365 38.928 39.000 0.488 0.000 0.987 62 F HN -0.117 nan 8.300 nan 0.000 0.475 63 D N 0.429 121.203 120.400 0.623 0.000 2.097 63 D HA -0.184 4.457 4.640 0.000 0.000 0.195 63 D C 2.369 178.799 176.300 0.217 0.000 0.989 63 D CA 1.555 55.817 54.000 0.437 0.000 0.827 63 D CB -0.798 40.211 40.800 0.349 0.000 0.966 63 D HN 0.382 nan 8.370 nan 0.000 0.456 64 A N 0.581 123.478 122.820 0.127 0.000 1.902 64 A HA -0.158 4.162 4.320 0.000 0.000 0.217 64 A C 2.390 179.976 177.584 0.003 0.000 1.181 64 A CA 1.005 53.063 52.037 0.035 0.000 0.623 64 A CB -0.785 18.205 19.000 -0.017 0.000 0.818 64 A HN 0.204 nan 8.150 nan 0.000 0.443 65 I N -1.772 118.788 120.570 -0.016 0.000 2.118 65 I HA -0.299 3.871 4.170 0.000 0.000 0.241 65 I C 2.314 178.267 176.117 -0.274 0.000 1.070 65 I CA 1.780 62.971 61.300 -0.182 0.000 1.327 65 I CB -0.399 37.400 38.000 -0.335 0.000 1.034 65 I HN 0.363 nan 8.210 nan 0.000 0.405 66 F N 0.209 120.103 119.950 -0.094 0.000 2.259 66 F HA -0.172 4.355 4.527 0.000 0.000 0.298 66 F C 2.658 178.422 175.800 -0.061 0.000 1.088 66 F CA 1.271 59.207 58.000 -0.106 0.000 1.358 66 F CB -0.628 38.286 39.000 -0.143 0.000 1.040 66 F HN -0.015 nan 8.300 nan 0.000 0.505 67 T N -0.712 113.917 114.554 0.125 0.000 2.746 67 T HA -0.200 4.150 4.350 0.000 0.000 0.267 67 T C 1.915 176.626 174.700 0.019 0.000 1.039 67 T CA 1.137 63.275 62.100 0.063 0.000 1.142 67 T CB -0.229 68.667 68.868 0.046 0.000 0.866 67 T HN 0.138 nan 8.240 nan 0.000 0.444 68 Q N 0.567 120.360 119.800 -0.011 0.000 2.291 68 Q HA 0.083 4.423 4.340 0.000 0.000 0.206 68 Q C 1.775 177.756 176.000 -0.032 0.000 0.976 68 Q CA 0.867 56.650 55.803 -0.033 0.000 0.875 68 Q CB -0.336 28.366 28.738 -0.059 0.000 0.927 68 Q HN 0.512 nan 8.270 nan 0.000 0.450 69 L N 0.607 121.817 121.223 -0.021 0.000 2.741 69 L HA 0.146 4.486 4.340 0.000 0.000 0.237 69 L C -0.224 176.645 176.870 -0.002 0.000 1.178 69 L CA -0.291 54.536 54.840 -0.021 0.000 0.973 69 L CB -0.046 41.996 42.059 -0.027 0.000 1.255 69 L HN 0.107 nan 8.230 nan 0.000 0.498 70 N N -0.405 118.302 118.700 0.011 0.000 2.740 70 N HA -0.170 4.570 4.740 0.000 0.000 0.248 70 N C -0.440 175.076 175.510 0.010 0.000 1.062 70 N CA 0.644 53.699 53.050 0.008 0.000 0.704 70 N CB -1.787 36.697 38.487 -0.005 0.000 0.968 70 N HN 0.310 nan 8.380 nan 0.000 0.547 71 C N 0.195 119.522 119.300 0.046 0.000 2.562 71 C HA 0.572 5.032 4.460 0.000 0.000 0.332 71 C C 0.543 175.535 174.990 0.003 0.000 1.201 71 C CA -0.699 58.324 59.018 0.009 0.000 1.803 71 C CB 2.044 29.800 27.740 0.026 0.000 2.328 71 C HN 0.276 nan 8.230 nan 0.000 0.500 72 Q N 0.548 120.308 119.800 -0.066 0.000 2.345 72 Q HA 0.760 5.100 4.340 0.000 0.000 0.268 72 Q C -1.127 174.792 176.000 -0.135 0.000 1.054 72 Q CA -0.408 55.362 55.803 -0.055 0.000 0.835 72 Q CB 1.745 30.456 28.738 -0.044 0.000 1.339 72 Q HN 0.529 nan 8.270 nan 0.000 0.447 73 V N 1.145 120.994 119.914 -0.107 0.000 2.540 73 V HA 0.606 4.726 4.120 0.000 0.000 0.302 73 V C -0.715 175.202 176.094 -0.294 0.000 1.035 73 V CA -0.742 61.398 62.300 -0.268 0.000 0.873 73 V CB 2.030 33.725 31.823 -0.213 0.000 0.992 73 V HN 0.745 nan 8.190 nan 0.000 0.428 74 S N 3.676 119.113 115.700 -0.439 0.000 2.474 74 S HA 0.518 4.988 4.470 0.000 0.000 0.321 74 S C -1.027 173.144 174.600 -0.715 0.000 1.080 74 S CA -0.539 57.458 58.200 -0.338 0.000 1.106 74 S CB 0.618 63.744 63.200 -0.124 0.000 0.984 74 S HN 0.632 nan 8.310 nan 0.000 0.464 75 W N 2.651 123.768 121.300 -0.306 0.000 2.365 75 W HA 0.439 5.099 4.660 0.000 0.000 0.316 75 W C 0.182 176.581 176.519 -0.200 0.000 1.164 75 W CA -0.806 56.316 57.345 -0.373 0.000 1.204 75 W CB 0.351 29.698 29.460 -0.188 0.000 1.213 75 W HN 0.648 nan 8.180 nan 0.000 0.539 76 F N 1.652 121.698 119.950 0.161 0.000 2.721 76 F HA 0.353 4.880 4.527 0.000 0.000 0.301 76 F C 0.316 176.171 175.800 0.091 0.000 1.096 76 F CA -0.413 57.631 58.000 0.073 0.000 1.308 76 F CB -0.500 38.494 39.000 -0.010 0.000 1.086 76 F HN -0.057 nan 8.300 nan 0.000 0.587 77 L N 1.845 123.228 121.223 0.268 0.000 2.408 77 L HA 0.455 4.795 4.340 0.000 0.000 0.268 77 L C -2.452 174.468 176.870 0.083 0.000 0.986 77 L CA -2.112 52.825 54.840 0.162 0.000 0.820 77 L CB 2.581 44.729 42.059 0.149 0.000 1.303 77 L HN -0.306 nan 8.230 nan 0.000 0.411 78 P HA 0.051 nan 4.420 nan 0.000 0.272 78 P C -0.641 176.595 177.300 -0.106 0.000 1.230 78 P CA -0.407 62.666 63.100 -0.045 0.000 0.788 78 P CB 0.735 32.424 31.700 -0.019 0.000 0.949 79 E N 0.806 120.897 120.200 -0.181 0.000 2.502 79 E HA 0.214 4.564 4.350 0.000 0.000 0.261 79 E C 1.345 177.889 176.600 -0.094 0.000 0.974 79 E CA 1.764 58.061 56.400 -0.173 0.000 0.936 79 E CB -0.807 28.802 29.700 -0.152 0.000 0.926 79 E HN 0.772 nan 8.360 nan 0.000 0.459 80 G N 2.975 111.731 108.800 -0.074 0.000 2.176 80 G HA2 -0.282 3.678 3.960 0.000 0.000 0.253 80 G HA3 -0.282 3.678 3.960 0.000 0.000 0.253 80 G C 0.268 175.157 174.900 -0.018 0.000 0.979 80 G CA 0.248 45.319 45.100 -0.049 0.000 0.641 80 G HN 0.596 nan 8.290 nan 0.000 0.530 81 S N 1.291 116.988 115.700 -0.005 0.000 2.572 81 S HA 0.431 4.901 4.470 0.000 0.000 0.279 81 S C 0.682 175.304 174.600 0.037 0.000 1.341 81 S CA -0.250 57.962 58.200 0.020 0.000 1.043 81 S CB 0.930 64.153 63.200 0.038 0.000 0.887 81 S HN 0.336 nan 8.310 nan 0.000 0.516 82 K N 2.171 122.592 120.400 0.035 0.000 2.401 82 K HA 0.233 4.553 4.320 0.000 0.000 0.278 82 K C -0.423 176.210 176.600 0.055 0.000 1.018 82 K CA 0.168 56.479 56.287 0.039 0.000 0.981 82 K CB 0.074 32.592 32.500 0.030 0.000 0.933 82 K HN 0.487 nan 8.250 nan 0.000 0.477 83 L N 2.752 124.009 121.223 0.056 0.000 2.282 83 L HA 0.338 4.678 4.340 0.000 0.000 0.288 83 L C -0.348 176.547 176.870 0.041 0.000 1.033 83 L CA -1.018 53.860 54.840 0.064 0.000 0.807 83 L CB 1.432 43.530 42.059 0.066 0.000 1.209 83 L HN 0.119 nan 8.230 nan 0.000 0.423 84 V N 4.586 124.531 119.914 0.051 0.000 2.349 84 V HA 0.349 4.469 4.120 0.000 0.000 0.284 84 V C -2.050 174.076 176.094 0.053 0.000 1.014 84 V CA -1.553 60.772 62.300 0.041 0.000 0.826 84 V CB 1.390 33.236 31.823 0.039 0.000 1.009 84 V HN 0.592 nan 8.190 nan 0.000 0.431 85 P HA 0.276 nan 4.420 nan 0.000 0.274 85 P C -0.542 176.788 177.300 0.051 0.000 1.231 85 P CA -0.251 62.879 63.100 0.049 0.000 0.790 85 P CB 0.961 32.667 31.700 0.010 0.000 0.951 86 V N 1.555 121.509 119.914 0.068 0.000 2.385 86 V HA 0.485 4.605 4.120 0.000 0.000 0.269 86 V C 0.538 176.784 176.094 0.252 0.000 1.043 86 V CA -0.383 61.993 62.300 0.127 0.000 0.906 86 V CB 0.302 32.150 31.823 0.042 0.000 0.995 86 V HN 0.720 nan 8.190 nan 0.000 0.467 87 A N 5.479 128.475 122.820 0.294 0.000 2.303 87 A HA 0.687 5.007 4.320 0.000 0.000 0.320 87 A C 0.032 177.783 177.584 0.278 0.000 1.192 87 A CA -0.781 51.413 52.037 0.263 0.000 0.821 87 A CB 0.600 19.704 19.000 0.173 0.000 1.188 87 A HN 0.832 nan 8.150 nan 0.000 0.492 88 R N 2.116 122.668 120.500 0.087 0.000 2.267 88 R HA 0.346 4.686 4.340 0.000 0.000 0.319 88 R C 0.657 176.952 176.300 -0.008 0.000 1.067 88 R CA 0.292 56.189 56.100 -0.338 0.000 0.936 88 R CB 0.527 30.500 30.300 -0.545 0.000 1.006 88 R HN 0.739 nan 8.270 nan 0.000 0.452 89 V N 0.996 120.870 119.914 -0.068 0.000 3.570 89 V HA 0.576 4.696 4.120 0.000 0.000 0.257 89 V C 0.377 176.296 176.094 -0.292 0.000 1.272 89 V CA 0.627 62.943 62.300 0.027 0.000 1.079 89 V CB 0.127 32.039 31.823 0.148 0.000 0.829 89 V HN 0.703 nan 8.190 nan 0.000 0.454 90 A N -0.132 122.273 122.820 -0.691 0.000 2.540 90 A HA 0.739 5.059 4.320 0.000 0.000 0.291 90 A C -1.386 175.619 177.584 -0.964 0.000 1.083 90 A CA -0.306 50.930 52.037 -1.336 0.000 0.650 90 A CB 1.405 19.514 19.000 -1.485 0.000 1.292 90 A HN 0.359 nan 8.150 nan 0.000 0.435 91 E N 0.318 119.988 120.200 -0.882 0.000 2.248 91 E HA 0.634 4.984 4.350 0.000 0.000 0.267 91 E C -1.777 174.592 176.600 -0.385 0.000 0.877 91 E CA -0.585 55.612 56.400 -0.338 0.000 0.759 91 E CB 2.089 31.795 29.700 0.010 0.000 1.182 91 E HN 0.526 nan 8.360 nan 0.000 0.418 92 V N 4.271 124.003 119.914 -0.304 0.000 2.495 92 V HA 0.530 4.650 4.120 0.000 0.000 0.298 92 V C -0.173 175.742 176.094 -0.298 0.000 1.031 92 V CA -0.732 61.325 62.300 -0.405 0.000 0.871 92 V CB 1.540 32.944 31.823 -0.699 0.000 0.988 92 V HN 0.660 nan 8.190 nan 0.000 0.432 93 R N 2.275 122.622 120.500 -0.254 0.000 2.637 93 R HA 0.858 5.198 4.340 0.000 0.000 0.291 93 R C 0.104 176.308 176.300 -0.160 0.000 0.963 93 R CA -0.349 55.642 56.100 -0.182 0.000 0.901 93 R CB 2.227 32.453 30.300 -0.123 0.000 1.160 93 R HN 1.040 nan 8.270 nan 0.000 0.457 94 G N 2.231 110.954 108.800 -0.128 0.000 2.315 94 G HA2 0.172 4.132 3.960 0.000 0.000 0.294 94 G HA3 0.172 4.132 3.960 0.000 0.000 0.294 94 G C -3.144 171.719 174.900 -0.062 0.000 1.300 94 G CA -1.027 44.021 45.100 -0.086 0.000 0.843 94 G HN 0.258 nan 8.290 nan 0.000 0.527 95 P HA 0.330 nan 4.420 nan 0.000 0.266 95 P C 1.003 178.317 177.300 0.022 0.000 1.195 95 P CA 0.757 63.874 63.100 0.028 0.000 0.768 95 P CB 1.128 32.874 31.700 0.078 0.000 0.838 96 A N 4.272 127.144 122.820 0.087 0.000 1.892 96 A HA -0.262 4.058 4.320 0.000 0.000 0.218 96 A C 1.972 179.614 177.584 0.096 0.000 1.188 96 A CA 2.024 54.103 52.037 0.070 0.000 0.631 96 A CB -1.757 17.285 19.000 0.069 0.000 0.822 96 A HN 0.784 nan 8.150 nan 0.000 0.447 97 H N -0.962 118.118 119.070 0.016 0.000 2.421 97 H HA -0.106 4.450 4.556 0.000 0.000 0.298 97 H C 2.131 177.482 175.328 0.038 0.000 1.087 97 H CA 1.635 57.698 56.048 0.025 0.000 1.330 97 H CB -1.353 28.418 29.762 0.015 0.000 1.388 97 H HN 0.433 nan 8.280 nan 0.000 0.526 98 C N 1.269 120.229 119.300 -0.567 0.000 2.446 98 C HA -0.007 4.453 4.460 0.000 0.000 0.277 98 C C 3.300 178.278 174.990 -0.020 0.000 1.275 98 C CA 0.481 59.301 59.018 -0.330 0.000 1.727 98 C CB -1.090 26.456 27.740 -0.322 0.000 2.010 98 C HN 0.451 nan 8.230 nan 0.000 0.486 99 L N 0.461 121.692 121.223 0.014 0.000 2.012 99 L HA -0.186 4.154 4.340 0.000 0.000 0.210 99 L C 2.497 179.477 176.870 0.183 0.000 1.073 99 L CA 1.574 56.485 54.840 0.118 0.000 0.748 99 L CB -0.619 41.429 42.059 -0.018 0.000 0.891 99 L HN 0.398 nan 8.230 nan 0.000 0.431 100 L N -0.946 120.336 121.223 0.098 0.000 2.313 100 L HA -0.154 4.186 4.340 0.000 0.000 0.214 100 L C 2.431 179.346 176.870 0.075 0.000 1.119 100 L CA 0.228 55.126 54.840 0.097 0.000 0.809 100 L CB -0.310 41.801 42.059 0.087 0.000 0.933 100 L HN 0.270 nan 8.230 nan 0.000 0.449 101 L N 0.299 121.549 121.223 0.045 0.000 2.156 101 L HA 0.023 4.364 4.340 0.000 0.000 0.208 101 L C 2.189 179.032 176.870 -0.044 0.000 1.095 101 L CA 1.852 56.696 54.840 0.006 0.000 0.770 101 L CB -0.789 41.258 42.059 -0.019 0.000 0.914 101 L HN 0.068 nan 8.230 nan 0.000 0.439 102 G N -1.410 107.348 108.800 -0.069 0.000 2.551 102 G HA2 -0.171 3.789 3.960 0.000 0.000 0.216 102 G HA3 -0.171 3.789 3.960 0.000 0.000 0.216 102 G C 1.363 176.101 174.900 -0.270 0.000 1.137 102 G CA 0.484 45.367 45.100 -0.363 0.000 0.798 102 G HN 0.514 nan 8.290 nan 0.000 0.536 103 E N 0.512 120.741 120.200 0.048 0.000 2.048 103 E HA -0.305 4.045 4.350 0.000 0.000 0.202 103 E C 2.452 179.086 176.600 0.056 0.000 1.021 103 E CA 1.581 58.069 56.400 0.147 0.000 0.825 103 E CB -0.089 29.706 29.700 0.158 0.000 0.756 103 E HN 0.286 nan 8.360 nan 0.000 0.454 104 R N 0.122 120.636 120.500 0.023 0.000 2.066 104 R HA -0.081 4.259 4.340 0.000 0.000 0.232 104 R C 2.331 178.614 176.300 -0.028 0.000 1.131 104 R CA 1.545 57.656 56.100 0.018 0.000 0.955 104 R CB -0.699 29.608 30.300 0.012 0.000 0.851 104 R HN 0.162 nan 8.270 nan 0.000 0.432 105 V N 0.940 120.810 119.914 -0.074 0.000 2.332 105 V HA -0.236 3.884 4.120 0.000 0.000 0.248 105 V C 2.355 178.381 176.094 -0.112 0.000 1.055 105 V CA 2.020 64.256 62.300 -0.106 0.000 1.038 105 V CB -0.970 30.815 31.823 -0.063 0.000 0.651 105 V HN 0.555 nan 8.190 nan 0.000 0.450 106 A N -0.362 122.349 122.820 -0.181 0.000 1.902 106 A HA -0.146 4.175 4.320 0.000 0.000 0.217 106 A C 2.215 179.869 177.584 0.115 0.000 1.181 106 A CA 1.787 53.705 52.037 -0.197 0.000 0.623 106 A CB -0.508 18.065 19.000 -0.712 0.000 0.818 106 A HN 0.504 nan 8.150 nan 0.000 0.443 107 L N -0.380 120.930 121.223 0.145 0.000 2.056 107 L HA -0.185 4.155 4.340 0.000 0.000 0.207 107 L C 2.297 179.266 176.870 0.165 0.000 1.078 107 L CA 1.154 56.130 54.840 0.228 0.000 0.749 107 L CB -0.693 41.507 42.059 0.235 0.000 0.901 107 L HN 0.347 nan 8.230 nan 0.000 0.433 108 N N -0.409 118.326 118.700 0.059 0.000 2.104 108 N HA -0.150 4.590 4.740 0.000 0.000 0.190 108 N C 1.828 177.331 175.510 -0.012 0.000 1.024 108 N CA 1.901 54.942 53.050 -0.015 0.000 0.853 108 N CB -0.599 37.806 38.487 -0.137 0.000 1.008 108 N HN 0.287 nan 8.380 nan 0.000 0.424 109 T N 1.465 116.012 114.554 -0.011 0.000 2.701 109 T HA -0.061 4.290 4.350 0.000 0.000 0.263 109 T C 2.013 176.814 174.700 0.169 0.000 1.040 109 T CA 0.526 62.665 62.100 0.066 0.000 1.147 109 T CB -0.445 68.433 68.868 0.017 0.000 0.865 109 T HN 0.055 nan 8.240 nan 0.000 0.426 110 L N 1.272 122.612 121.223 0.195 0.000 2.083 110 L HA 0.032 4.372 4.340 0.000 0.000 0.209 110 L C 2.618 179.606 176.870 0.197 0.000 1.083 110 L CA 1.712 56.623 54.840 0.118 0.000 0.752 110 L CB -0.869 41.126 42.059 -0.107 0.000 0.899 110 L HN 0.250 nan 8.230 nan 0.000 0.433 111 A N -0.679 122.324 122.820 0.306 0.000 1.902 111 A HA -0.216 4.104 4.320 0.000 0.000 0.217 111 A C 2.435 180.190 177.584 0.286 0.000 1.181 111 A CA 1.864 54.175 52.037 0.457 0.000 0.623 111 A CB -0.462 18.746 19.000 0.346 0.000 0.818 111 A HN 0.469 nan 8.150 nan 0.000 0.443 112 R N -1.658 118.968 120.500 0.211 0.000 2.075 112 R HA -0.051 4.289 4.340 0.000 0.000 0.226 112 R C 2.354 178.771 176.300 0.195 0.000 1.114 112 R CA 1.160 57.374 56.100 0.191 0.000 0.972 112 R CB -0.773 29.660 30.300 0.221 0.000 0.869 112 R HN 0.628 nan 8.270 nan 0.000 0.437 113 C N 0.324 119.738 119.300 0.190 0.000 2.432 113 C HA -0.101 4.359 4.460 0.000 0.000 0.277 113 C C 2.660 177.745 174.990 0.160 0.000 1.249 113 C CA 1.429 60.536 59.018 0.148 0.000 1.725 113 C CB -0.742 27.099 27.740 0.167 0.000 2.028 113 C HN 0.468 nan 8.230 nan 0.000 0.477 114 S N 0.303 116.130 115.700 0.213 0.000 2.382 114 S HA -0.040 4.430 4.470 0.000 0.000 0.228 114 S C 1.970 176.667 174.600 0.161 0.000 1.027 114 S CA 1.382 59.716 58.200 0.223 0.000 0.991 114 S CB -0.738 62.711 63.200 0.415 0.000 0.823 114 S HN 0.836 nan 8.310 nan 0.000 0.469 115 G N 1.665 110.560 108.800 0.158 0.000 2.418 115 G HA2 -0.147 3.813 3.960 0.000 0.000 0.217 115 G HA3 -0.147 3.813 3.960 0.000 0.000 0.217 115 G C 1.338 176.283 174.900 0.075 0.000 1.158 115 G CA 0.685 45.846 45.100 0.101 0.000 0.771 115 G HN 0.486 nan 8.290 nan 0.000 0.545 116 I N 1.273 121.892 120.570 0.082 0.000 2.202 116 I HA -0.111 4.059 4.170 0.000 0.000 0.242 116 I C 3.302 179.444 176.117 0.041 0.000 1.091 116 I CA 0.892 62.227 61.300 0.058 0.000 1.368 116 I CB -0.232 37.805 38.000 0.061 0.000 1.058 116 I HN 0.231 nan 8.210 nan 0.000 0.410 117 A N 0.270 123.116 122.820 0.043 0.000 1.917 117 A HA -0.233 4.087 4.320 0.000 0.000 0.219 117 A C 2.478 180.075 177.584 0.022 0.000 1.182 117 A CA 2.407 54.454 52.037 0.016 0.000 0.633 117 A CB -0.797 18.209 19.000 0.012 0.000 0.819 117 A HN 0.418 nan 8.150 nan 0.000 0.448 118 S N -0.097 115.627 115.700 0.039 0.000 2.356 118 S HA -0.049 4.421 4.470 0.000 0.000 0.223 118 S C 2.338 176.953 174.600 0.024 0.000 1.032 118 S CA 1.250 59.470 58.200 0.032 0.000 1.005 118 S CB -0.562 62.660 63.200 0.037 0.000 0.867 118 S HN 0.833 nan 8.310 nan 0.000 0.449 119 A N 1.761 124.597 122.820 0.026 0.000 1.877 119 A HA 0.072 4.392 4.320 0.000 0.000 0.216 119 A C 2.389 179.984 177.584 0.018 0.000 1.186 119 A CA 1.801 53.851 52.037 0.021 0.000 0.620 119 A CB -1.208 17.805 19.000 0.022 0.000 0.822 119 A HN 0.521 nan 8.150 nan 0.000 0.443 120 A N -0.155 122.676 122.820 0.017 0.000 1.883 120 A HA 0.115 4.435 4.320 0.000 0.000 0.217 120 A C 2.517 180.110 177.584 0.015 0.000 1.186 120 A CA 2.296 54.342 52.037 0.014 0.000 0.624 120 A CB -1.054 17.949 19.000 0.004 0.000 0.822 120 A HN 1.105 nan 8.150 nan 0.000 0.444 121 A N -0.309 122.518 122.820 0.011 0.000 1.930 121 A HA 0.198 4.518 4.320 0.000 0.000 0.217 121 A C 2.495 180.091 177.584 0.020 0.000 1.175 121 A CA 1.991 54.035 52.037 0.012 0.000 0.627 121 A CB -0.967 18.038 19.000 0.008 0.000 0.815 121 A HN 1.050 nan 8.150 nan 0.000 0.443 122 A N -0.029 122.804 122.820 0.021 0.000 1.902 122 A HA 0.147 4.467 4.320 0.000 0.000 0.217 122 A C 2.514 180.115 177.584 0.029 0.000 1.181 122 A CA 2.139 54.190 52.037 0.023 0.000 0.623 122 A CB -1.035 17.976 19.000 0.019 0.000 0.818 122 A HN 1.030 nan 8.150 nan 0.000 0.443 123 A N -0.578 122.259 122.820 0.029 0.000 1.877 123 A HA -0.007 4.313 4.320 0.000 0.000 0.216 123 A C 2.235 179.857 177.584 0.063 0.000 1.186 123 A CA 1.798 53.856 52.037 0.037 0.000 0.620 123 A CB -1.024 17.993 19.000 0.028 0.000 0.822 123 A HN 0.404 nan 8.150 nan 0.000 0.443 124 V N 0.260 120.212 119.914 0.063 0.000 2.332 124 V HA -0.271 3.849 4.120 0.000 0.000 0.248 124 V C 2.653 178.796 176.094 0.082 0.000 1.055 124 V CA 2.535 64.885 62.300 0.082 0.000 1.038 124 V CB -0.749 31.102 31.823 0.046 0.000 0.651 124 V HN 0.753 nan 8.190 nan 0.000 0.450 125 E N 0.894 121.127 120.200 0.055 0.000 2.077 125 E HA -0.183 4.168 4.350 0.000 0.000 0.193 125 E C 2.110 178.745 176.600 0.059 0.000 0.989 125 E CA 1.808 58.238 56.400 0.050 0.000 0.800 125 E CB -0.548 29.172 29.700 0.034 0.000 0.746 125 E HN 0.500 nan 8.360 nan 0.000 0.452 126 A N 0.833 123.687 122.820 0.057 0.000 1.902 126 A HA -0.031 4.289 4.320 0.000 0.000 0.217 126 A C 2.468 180.098 177.584 0.076 0.000 1.181 126 A CA 2.208 54.277 52.037 0.053 0.000 0.623 126 A CB -1.083 17.940 19.000 0.039 0.000 0.818 126 A HN 0.403 nan 8.150 nan 0.000 0.443 127 A N -0.377 122.512 122.820 0.115 0.000 1.877 127 A HA -0.174 4.146 4.320 0.000 0.000 0.216 127 A C 2.277 180.002 177.584 0.235 0.000 1.186 127 A CA 1.753 53.914 52.037 0.206 0.000 0.620 127 A CB -0.513 18.711 19.000 0.373 0.000 0.822 127 A HN 0.548 nan 8.150 nan 0.000 0.443 128 R N -0.597 120.005 120.500 0.170 0.000 2.081 128 R HA -0.106 4.234 4.340 0.000 0.000 0.235 128 R C 2.227 178.584 176.300 0.095 0.000 1.131 128 R CA 1.474 57.648 56.100 0.124 0.000 0.960 128 R CB -0.674 29.674 30.300 0.079 0.000 0.856 128 R HN 0.466 nan 8.270 nan 0.000 0.436 129 G N -0.253 108.594 108.800 0.077 0.000 2.448 129 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 129 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 129 G C 1.267 176.202 174.900 0.058 0.000 1.127 129 G CA 0.669 45.803 45.100 0.056 0.000 0.766 129 G HN 0.461 nan 8.290 nan 0.000 0.552 130 A N -0.305 122.562 122.820 0.079 0.000 2.238 130 A HA 0.471 4.792 4.320 0.000 0.000 0.208 130 A C 2.000 179.643 177.584 0.100 0.000 1.177 130 A CA 1.211 53.291 52.037 0.072 0.000 0.804 130 A CB -0.452 18.583 19.000 0.059 0.000 0.823 130 A HN 1.543 nan 8.150 nan 0.000 0.482 131 G N -2.455 106.413 108.800 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 -0.148 174.853 174.900 0.169 0.000 0.991 131 G CA 0.298 45.460 45.100 0.104 0.000 0.689 131 G HN 0.691 nan 8.290 nan 0.000 0.522 132 W N 1.538 122.839 121.300 0.002 0.000 2.315 132 W HA 0.579 5.239 4.660 0.000 0.000 0.316 132 W C 1.440 177.969 176.519 0.017 0.000 1.211 132 W CA 0.226 57.575 57.345 0.007 0.000 1.201 132 W CB 1.180 30.655 29.460 0.025 0.000 1.184 132 W HN 0.355 nan 8.180 nan 0.000 0.544 133 T N 1.675 115.957 114.554 -0.454 0.000 3.092 133 T HA 0.339 4.689 4.350 0.000 0.000 0.258 133 T C 0.760 175.014 174.700 -0.742 0.000 1.031 133 T CA 0.080 61.920 62.100 -0.433 0.000 0.925 133 T CB -0.205 68.508 68.868 -0.259 0.000 1.036 133 T HN 0.443 nan 8.240 nan 0.000 0.544 134 G N 0.369 108.124 108.800 -1.743 0.000 2.588 134 G HA2 0.450 4.410 3.960 0.000 0.000 0.278 134 G HA3 0.450 4.410 3.960 0.000 0.000 0.278 134 G C -0.980 173.359 174.900 -0.935 0.000 1.307 134 G CA -0.827 43.208 45.100 -1.775 0.000 1.016 134 G HN 0.671 nan 8.290 nan 0.000 0.503 135 H N -1.486 117.280 119.070 -0.507 0.000 2.476 135 H HA 0.364 4.920 4.556 0.000 0.000 0.328 135 H C -0.455 174.982 175.328 0.182 0.000 1.073 135 H CA -1.047 54.942 56.048 -0.098 0.000 1.229 135 H CB 2.010 31.719 29.762 -0.088 0.000 1.432 135 H HN 0.163 nan 8.280 nan 0.000 0.477 136 V N 2.709 122.821 119.914 0.329 0.000 2.614 136 V HA 0.388 4.509 4.120 0.000 0.000 0.291 136 V C 0.373 176.523 176.094 0.094 0.000 1.049 136 V CA -0.080 62.356 62.300 0.226 0.000 1.038 136 V CB 0.810 32.734 31.823 0.169 0.000 0.980 136 V HN 0.900 nan 8.190 nan 0.000 0.481 137 A N 3.705 126.544 122.820 0.031 0.000 2.469 137 A HA 0.928 5.248 4.320 0.000 0.000 0.299 137 A C 0.133 177.730 177.584 0.021 0.000 1.098 137 A CA -0.064 51.963 52.037 -0.017 0.000 0.737 137 A CB 1.738 20.593 19.000 -0.241 0.000 1.312 137 A HN 0.976 nan 8.150 nan 0.000 0.414 138 G N -0.719 108.123 108.800 0.069 0.000 2.583 138 G HA2 0.686 4.646 3.960 0.000 0.000 0.280 138 G HA3 0.686 4.646 3.960 0.000 0.000 0.280 138 G C 0.070 175.038 174.900 0.113 0.000 1.376 138 G CA 0.273 45.416 45.100 0.071 0.000 1.043 138 G HN 1.579 nan 8.290 nan 0.000 0.538 139 T N -3.890 110.706 114.554 0.070 0.000 2.654 139 T HA 0.433 4.783 4.350 0.000 0.000 0.289 139 T C 0.488 175.193 174.700 0.008 0.000 1.062 139 T CA -0.822 61.315 62.100 0.061 0.000 1.041 139 T CB 1.767 70.660 68.868 0.042 0.000 1.417 139 T HN 0.287 nan 8.240 nan 0.000 0.510 140 R N -0.011 120.484 120.500 -0.008 0.000 2.335 140 R HA 0.206 4.546 4.340 0.000 0.000 0.223 140 R C 0.208 176.490 176.300 -0.029 0.000 0.940 140 R CA 0.001 56.074 56.100 -0.045 0.000 1.086 140 R CB -0.095 30.181 30.300 -0.040 0.000 1.073 140 R HN 0.409 nan 8.270 nan 0.000 0.504 141 K N 1.653 122.047 120.400 -0.010 0.000 2.480 141 K HA 0.031 4.351 4.320 0.000 0.000 0.241 141 K C -0.188 176.411 176.600 -0.000 0.000 1.261 141 K CA 0.041 56.326 56.287 -0.003 0.000 1.193 141 K CB 0.321 32.823 32.500 0.003 0.000 1.598 141 K HN 0.101 nan 8.250 nan 0.000 0.278 142 T N -2.801 111.750 114.554 -0.006 0.000 2.942 142 T HA 0.274 4.624 4.350 0.000 0.000 0.289 142 T C 0.299 175.019 174.700 0.034 0.000 1.044 142 T CA -0.939 61.168 62.100 0.011 0.000 1.023 142 T CB 1.538 70.391 68.868 -0.025 0.000 1.123 142 T HN -0.001 nan 8.240 nan 0.000 0.512 143 T N 3.907 118.508 114.554 0.079 0.000 2.799 143 T HA 0.295 4.645 4.350 0.000 0.000 0.296 143 T C -2.355 172.402 174.700 0.095 0.000 0.947 143 T CA -0.450 61.697 62.100 0.078 0.000 1.141 143 T CB -0.066 68.852 68.868 0.083 0.000 0.891 143 T HN 0.454 nan 8.240 nan 0.000 0.533 144 P HA 0.129 nan 4.420 nan 0.000 0.260 144 P C 1.132 178.498 177.300 0.109 0.000 1.172 144 P CA 1.004 64.142 63.100 0.063 0.000 0.760 144 P CB 0.150 31.873 31.700 0.039 0.000 0.773 145 G N 2.293 111.171 108.800 0.130 0.000 2.234 145 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 145 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 145 G C 0.476 175.569 174.900 0.322 0.000 0.987 145 G CA -0.024 45.193 45.100 0.196 0.000 0.625 145 G HN 0.519 nan 8.290 nan 0.000 0.532 146 F N 1.070 121.061 119.950 0.069 0.000 2.683 146 F HA 0.468 4.995 4.527 0.000 0.000 0.306 146 F C 1.923 177.739 175.800 0.026 0.000 1.102 146 F CA 0.205 58.240 58.000 0.057 0.000 1.244 146 F CB 0.065 39.046 39.000 -0.031 0.000 1.029 146 F HN 0.160 nan 8.300 nan 0.000 0.545 147 R N -0.111 120.410 120.500 0.036 0.000 2.091 147 R HA -0.179 4.161 4.340 0.000 0.000 0.238 147 R C 2.035 178.301 176.300 -0.057 0.000 1.136 147 R CA 1.827 57.881 56.100 -0.076 0.000 0.959 147 R CB -0.470 29.718 30.300 -0.187 0.000 0.856 147 R HN 0.378 nan 8.270 nan 0.000 0.437 148 L N 0.484 121.742 121.223 0.059 0.000 2.013 148 L HA -0.183 4.157 4.340 0.000 0.000 0.212 148 L C 2.118 179.024 176.870 0.059 0.000 1.073 148 L CA 1.635 56.593 54.840 0.196 0.000 0.753 148 L CB -0.361 41.844 42.059 0.244 0.000 0.890 148 L HN 0.057 nan 8.230 nan 0.000 0.432 149 V N -0.613 119.043 119.914 -0.430 0.000 2.358 149 V HA -0.241 3.879 4.120 0.000 0.000 0.246 149 V C 2.425 178.332 176.094 -0.312 0.000 1.047 149 V CA 1.925 63.754 62.300 -0.785 0.000 1.035 149 V CB -0.637 30.171 31.823 -1.692 0.000 0.658 149 V HN 0.494 nan 8.190 nan 0.000 0.452 150 E N -0.120 119.897 120.200 -0.304 0.000 2.072 150 E HA -0.171 4.179 4.350 0.000 0.000 0.191 150 E C 2.302 178.913 176.600 0.018 0.000 0.985 150 E CA 0.828 57.178 56.400 -0.084 0.000 0.801 150 E CB -0.120 29.564 29.700 -0.027 0.000 0.750 150 E HN 0.432 nan 8.360 nan 0.000 0.452 151 K N 0.540 120.974 120.400 0.058 0.000 2.057 151 K HA -0.155 4.165 4.320 0.000 0.000 0.206 151 K C 2.065 178.773 176.600 0.179 0.000 1.050 151 K CA 0.945 57.314 56.287 0.136 0.000 0.935 151 K CB -0.580 32.066 32.500 0.243 0.000 0.715 151 K HN 0.229 nan 8.250 nan 0.000 0.439 152 Y N 1.680 122.054 120.300 0.123 0.000 2.165 152 Y HA -0.199 4.351 4.550 0.000 0.000 0.286 152 Y C 2.242 178.199 175.900 0.096 0.000 1.155 152 Y CA 1.901 60.087 58.100 0.142 0.000 1.164 152 Y CB -0.711 37.919 38.460 0.282 0.000 0.978 152 Y HN 0.103 nan 8.280 nan 0.000 0.513 153 G N 0.518 109.377 108.800 0.098 0.000 2.446 153 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 153 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 153 G C 1.706 176.571 174.900 -0.058 0.000 1.168 153 G CA 1.317 46.417 45.100 0.000 0.000 0.771 153 G HN 0.466 nan 8.290 nan 0.000 0.551 154 L N -0.105 121.108 121.223 -0.017 0.000 2.013 154 L HA -0.119 4.221 4.340 0.000 0.000 0.212 154 L C 2.982 179.816 176.870 -0.059 0.000 1.073 154 L CA 0.873 55.703 54.840 -0.016 0.000 0.753 154 L CB -0.506 41.566 42.059 0.021 0.000 0.890 154 L HN 0.200 nan 8.230 nan 0.000 0.432 155 L N -1.029 120.138 121.223 -0.093 0.000 2.012 155 L HA -0.230 4.110 4.340 0.000 0.000 0.210 155 L C 2.536 179.289 176.870 -0.195 0.000 1.073 155 L CA 1.064 55.824 54.840 -0.133 0.000 0.748 155 L CB -0.625 41.350 42.059 -0.139 0.000 0.891 155 L HN 0.070 nan 8.230 nan 0.000 0.431 156 V N 0.193 119.920 119.914 -0.311 0.000 2.392 156 V HA -0.222 3.898 4.120 0.000 0.000 0.249 156 V C 2.458 178.470 176.094 -0.138 0.000 1.059 156 V CA 1.959 64.096 62.300 -0.272 0.000 1.051 156 V CB -1.194 30.423 31.823 -0.343 0.000 0.658 156 V HN 0.603 nan 8.190 nan 0.000 0.455 157 G N -1.007 107.733 108.800 -0.100 0.000 2.679 157 G HA2 0.248 4.208 3.960 0.000 0.000 0.212 157 G HA3 0.248 4.208 3.960 0.000 0.000 0.212 157 G C 1.257 176.130 174.900 -0.045 0.000 1.137 157 G CA 0.802 45.872 45.100 -0.050 0.000 0.787 157 G HN 1.033 nan 8.290 nan 0.000 0.534 158 G N -1.727 107.033 108.800 -0.066 0.000 2.157 158 G HA2 0.150 4.110 3.960 0.000 0.000 0.239 158 G HA3 0.150 4.110 3.960 0.000 0.000 0.239 158 G C 0.410 175.273 174.900 -0.062 0.000 0.982 158 G CA 0.298 45.359 45.100 -0.065 0.000 0.650 158 G HN 1.309 nan 8.290 nan 0.000 0.527 159 A N -0.113 122.681 122.820 -0.043 0.000 2.279 159 A HA 0.961 5.281 4.320 0.000 0.000 0.303 159 A C 0.758 178.325 177.584 -0.028 0.000 1.108 159 A CA 0.641 52.665 52.037 -0.021 0.000 0.830 159 A CB 0.960 19.964 19.000 0.007 0.000 1.106 159 A HN 2.027 nan 8.150 nan 0.000 0.493 160 A N 0.660 123.476 122.820 -0.008 0.000 2.401 160 A HA 0.473 4.793 4.320 0.000 0.000 0.259 160 A C 1.388 179.029 177.584 0.095 0.000 1.103 160 A CA 0.221 52.279 52.037 0.035 0.000 0.789 160 A CB -0.106 18.938 19.000 0.073 0.000 1.035 160 A HN 1.634 nan 8.150 nan 0.000 0.491 161 S N 1.902 117.675 115.700 0.121 0.000 2.368 161 S HA -0.069 4.401 4.470 0.000 0.000 0.225 161 S C 1.070 175.813 174.600 0.237 0.000 1.030 161 S CA 1.371 59.671 58.200 0.166 0.000 0.999 161 S CB -0.656 62.667 63.200 0.204 0.000 0.844 161 S HN 1.394 nan 8.310 nan 0.000 0.459 162 H N 1.535 120.666 119.070 0.102 0.000 1.452 162 H HA -0.197 4.359 4.556 0.000 0.000 0.090 162 H C -0.441 174.951 175.328 0.107 0.000 0.644 162 H CA 1.113 57.216 56.048 0.093 0.000 1.901 162 H CB -1.068 28.740 29.762 0.077 0.000 2.257 162 H HN 0.482 nan 8.280 nan 0.000 0.961 163 R N 0.947 121.332 120.500 -0.192 0.000 2.446 163 R HA 0.053 4.394 4.340 0.000 0.000 0.314 163 R C 0.479 176.794 176.300 0.025 0.000 1.003 163 R CA 0.765 56.786 56.100 -0.131 0.000 1.018 163 R CB -0.173 30.029 30.300 -0.164 0.000 0.945 163 R HN 0.426 nan 8.270 nan 0.000 0.419 164 Y N 2.474 122.758 120.300 -0.027 0.000 2.301 164 Y HA -0.074 4.476 4.550 0.000 0.000 0.295 164 Y C 0.380 176.285 175.900 0.010 0.000 1.126 164 Y CA 1.375 59.480 58.100 0.008 0.000 1.154 164 Y CB 0.617 39.087 38.460 0.016 0.000 1.075 164 Y HN 0.747 nan 8.280 nan 0.000 0.534 165 D N -2.496 118.004 120.400 0.166 0.000 2.838 165 D HA 0.122 4.762 4.640 0.000 0.000 0.334 165 D C -0.253 176.086 176.300 0.064 0.000 1.315 165 D CA -0.518 53.541 54.000 0.097 0.000 0.917 165 D CB 0.045 40.960 40.800 0.191 0.000 1.435 165 D HN 0.021 nan 8.370 nan 0.000 0.517 166 L N -0.182 121.072 121.223 0.051 0.000 2.610 166 L HA 0.307 4.647 4.340 0.000 0.000 0.232 166 L C 1.746 178.632 176.870 0.027 0.000 1.149 166 L CA 1.024 55.883 54.840 0.032 0.000 0.872 166 L CB -0.232 41.848 42.059 0.035 0.000 0.992 166 L HN 0.681 nan 8.230 nan 0.000 0.447 167 G N -1.278 107.547 108.800 0.041 0.000 3.044 167 G HA2 0.077 4.037 3.960 0.000 0.000 0.223 167 G HA3 0.077 4.037 3.960 0.000 0.000 0.223 167 G C 1.378 176.291 174.900 0.022 0.000 1.123 167 G CA 0.491 45.608 45.100 0.029 0.000 0.765 167 G HN 0.368 nan 8.290 nan 0.000 0.546 168 G N 0.421 109.238 108.800 0.029 0.000 2.396 168 G HA2 0.359 4.320 3.960 0.000 0.000 0.214 168 G HA3 0.359 4.320 3.960 0.000 0.000 0.214 168 G C 0.462 175.357 174.900 -0.008 0.000 1.166 168 G CA 1.347 46.458 45.100 0.018 0.000 0.793 168 G HN 0.719 nan 8.290 nan 0.000 0.533 169 L N -3.084 118.125 121.223 -0.024 0.000 2.622 169 L HA 0.686 5.026 4.340 0.000 0.000 0.258 169 L C -0.981 175.858 176.870 -0.052 0.000 0.996 169 L CA -1.668 53.148 54.840 -0.041 0.000 0.858 169 L CB 1.610 43.633 42.059 -0.060 0.000 1.449 169 L HN -0.202 nan 8.230 nan 0.000 0.411 170 V N 1.963 121.840 119.914 -0.063 0.000 2.353 170 V HA 0.520 4.640 4.120 0.000 0.000 0.264 170 V C 0.228 176.250 176.094 -0.120 0.000 1.049 170 V CA 0.031 62.278 62.300 -0.088 0.000 0.896 170 V CB 0.701 32.473 31.823 -0.084 0.000 1.025 170 V HN 0.878 nan 8.190 nan 0.000 0.475 171 M N 7.259 126.769 119.600 -0.151 0.000 2.129 171 M HA 0.492 4.972 4.480 0.000 0.000 0.348 171 M C -0.854 175.249 176.300 -0.328 0.000 1.116 171 M CA 0.117 55.320 55.300 -0.161 0.000 1.022 171 M CB 1.325 33.868 32.600 -0.094 0.000 1.599 171 M HN 0.336 nan 8.290 nan 0.000 0.449 172 V N 6.998 126.767 119.914 -0.242 0.000 2.333 172 V HA 0.425 4.546 4.120 0.000 0.000 0.274 172 V C 0.147 176.233 176.094 -0.014 0.000 1.028 172 V CA -0.618 61.532 62.300 -0.250 0.000 0.851 172 V CB 0.526 32.279 31.823 -0.117 0.000 1.000 172 V HN 0.823 nan 8.190 nan 0.000 0.456 173 K N 2.343 122.884 120.400 0.235 0.000 2.321 173 K HA 0.308 4.628 4.320 0.000 0.000 0.240 173 K C 0.977 177.680 176.600 0.171 0.000 1.034 173 K CA -0.507 55.912 56.287 0.220 0.000 0.957 173 K CB 0.780 33.426 32.500 0.243 0.000 1.224 173 K HN 0.674 nan 8.250 nan 0.000 0.490 174 D N 0.607 121.064 120.400 0.095 0.000 2.157 174 D HA -0.264 4.376 4.640 0.000 0.000 0.191 174 D C 0.980 177.299 176.300 0.031 0.000 1.004 174 D CA 1.788 55.820 54.000 0.054 0.000 0.854 174 D CB -0.496 40.323 40.800 0.032 0.000 0.936 174 D HN 0.344 nan 8.370 nan 0.000 0.446 175 N N 0.237 118.934 118.700 -0.005 0.000 2.188 175 N HA -0.126 4.614 4.740 0.000 0.000 0.184 175 N C 1.744 177.163 175.510 -0.152 0.000 1.018 175 N CA 1.157 54.144 53.050 -0.105 0.000 0.858 175 N CB -0.559 37.818 38.487 -0.183 0.000 0.989 175 N HN 0.516 nan 8.380 nan 0.000 0.426 176 H N -0.069 119.000 119.070 -0.000 0.000 2.357 176 H HA 0.046 4.603 4.556 0.000 0.000 0.301 176 H C 2.115 177.441 175.328 -0.003 0.000 1.082 176 H CA 0.982 57.029 56.048 -0.002 0.000 1.342 176 H CB -0.220 29.540 29.762 -0.003 0.000 1.389 176 H HN -0.076 nan 8.280 nan 0.000 0.511 177 V N 0.236 120.221 119.914 0.119 0.000 2.287 177 V HA -0.258 3.862 4.120 0.000 0.000 0.248 177 V C 2.364 178.477 176.094 0.032 0.000 1.053 177 V CA 1.672 64.008 62.300 0.061 0.000 1.027 177 V CB -0.597 31.254 31.823 0.047 0.000 0.646 177 V HN 0.271 nan 8.190 nan 0.000 0.447 178 V N 0.274 120.198 119.914 0.016 0.000 2.295 178 V HA -0.262 3.858 4.120 0.000 0.000 0.246 178 V C 2.716 178.809 176.094 -0.002 0.000 1.049 178 V CA 2.106 64.406 62.300 0.000 0.000 1.024 178 V CB -1.214 30.601 31.823 -0.013 0.000 0.648 178 V HN 0.563 nan 8.190 nan 0.000 0.447 179 A N -0.057 122.757 122.820 -0.009 0.000 1.902 179 A HA -0.088 4.232 4.320 0.000 0.000 0.217 179 A C 2.325 179.915 177.584 0.010 0.000 1.181 179 A CA 2.084 54.115 52.037 -0.010 0.000 0.623 179 A CB -0.702 18.280 19.000 -0.030 0.000 0.818 179 A HN 0.594 nan 8.150 nan 0.000 0.443 180 A N -2.111 120.725 122.820 0.027 0.000 2.119 180 A HA 0.388 4.708 4.320 0.000 0.000 0.216 180 A C 1.850 179.444 177.584 0.017 0.000 1.152 180 A CA 1.386 53.439 52.037 0.027 0.000 0.708 180 A CB -0.777 18.246 19.000 0.038 0.000 0.805 180 A HN 1.955 nan 8.150 nan 0.000 0.460 181 G N -2.713 106.095 108.800 0.014 0.000 2.130 181 G HA2 0.368 4.328 3.960 0.000 0.000 0.216 181 G HA3 0.368 4.328 3.960 0.000 0.000 0.216 181 G C 0.830 175.736 174.900 0.010 0.000 0.999 181 G CA 0.277 45.382 45.100 0.009 0.000 0.686 181 G HN 2.309 nan 8.290 nan 0.000 0.515 182 G N -2.946 105.861 108.800 0.013 0.000 2.321 182 G HA2 0.419 4.379 3.960 0.000 0.000 0.339 182 G HA3 0.419 4.379 3.960 0.000 0.000 0.339 182 G C 0.472 175.379 174.900 0.012 0.000 1.518 182 G CA 0.637 45.743 45.100 0.011 0.000 0.994 182 G HN 1.586 nan 8.290 nan 0.000 0.668 183 V N 0.207 120.126 119.914 0.008 0.000 2.358 183 V HA -0.044 4.076 4.120 0.000 0.000 0.246 183 V C 2.303 178.394 176.094 -0.006 0.000 1.047 183 V CA 3.153 65.455 62.300 0.003 0.000 1.035 183 V CB -0.228 31.594 31.823 -0.002 0.000 0.658 183 V HN 0.928 nan 8.190 nan 0.000 0.452 184 E N -0.186 120.011 120.200 -0.005 0.000 2.058 184 E HA -0.286 4.064 4.350 0.000 0.000 0.194 184 E C 2.295 178.891 176.600 -0.007 0.000 0.997 184 E CA 1.815 58.210 56.400 -0.008 0.000 0.801 184 E CB -0.163 29.535 29.700 -0.003 0.000 0.746 184 E HN 0.672 nan 8.360 nan 0.000 0.450 185 K N 0.075 120.475 120.400 -0.000 0.000 2.057 185 K HA -0.130 4.190 4.320 0.000 0.000 0.207 185 K C 2.193 178.794 176.600 0.002 0.000 1.049 185 K CA 1.112 57.400 56.287 0.002 0.000 0.931 185 K CB -0.171 32.333 32.500 0.006 0.000 0.714 185 K HN 0.135 nan 8.250 nan 0.000 0.440 186 A N 1.039 123.863 122.820 0.007 0.000 1.902 186 A HA -0.140 4.180 4.320 0.000 0.000 0.217 186 A C 2.322 179.898 177.584 -0.014 0.000 1.181 186 A CA 1.655 53.698 52.037 0.010 0.000 0.623 186 A CB -0.780 18.237 19.000 0.029 0.000 0.818 186 A HN 0.187 nan 8.150 nan 0.000 0.443 187 V N -0.002 119.899 119.914 -0.022 0.000 2.427 187 V HA -0.193 3.927 4.120 0.000 0.000 0.248 187 V C 2.471 178.541 176.094 -0.040 0.000 1.051 187 V CA 2.422 64.699 62.300 -0.039 0.000 1.048 187 V CB -0.668 31.127 31.823 -0.046 0.000 0.666 187 V HN 0.659 nan 8.190 nan 0.000 0.456 188 R N -0.053 120.430 120.500 -0.028 0.000 2.083 188 R HA -0.170 4.170 4.340 0.000 0.000 0.237 188 R C 2.273 178.557 176.300 -0.028 0.000 1.137 188 R CA 1.993 58.077 56.100 -0.027 0.000 0.951 188 R CB -0.646 29.644 30.300 -0.016 0.000 0.851 188 R HN 0.599 nan 8.270 nan 0.000 0.434 189 A N 0.478 123.286 122.820 -0.020 0.000 1.930 189 A HA -0.069 4.251 4.320 0.000 0.000 0.217 189 A C 2.327 179.893 177.584 -0.029 0.000 1.175 189 A CA 1.597 53.624 52.037 -0.017 0.000 0.627 189 A CB -0.653 18.346 19.000 -0.003 0.000 0.815 189 A HN 0.549 nan 8.150 nan 0.000 0.443 190 A N -0.179 122.616 122.820 -0.041 0.000 1.902 190 A HA -0.152 4.168 4.320 0.000 0.000 0.217 190 A C 2.189 179.735 177.584 -0.064 0.000 1.181 190 A CA 2.034 54.035 52.037 -0.059 0.000 0.623 190 A CB -0.434 18.519 19.000 -0.078 0.000 0.818 190 A HN 0.477 nan 8.150 nan 0.000 0.443 191 R N -0.143 120.316 120.500 -0.068 0.000 2.096 191 R HA -0.124 4.216 4.340 0.000 0.000 0.235 191 R C 2.255 178.501 176.300 -0.090 0.000 1.127 191 R CA 2.011 58.057 56.100 -0.088 0.000 0.968 191 R CB -0.479 29.768 30.300 -0.089 0.000 0.861 191 R HN 0.689 nan 8.270 nan 0.000 0.440 192 Q N -0.929 118.834 119.800 -0.061 0.000 2.119 192 Q HA -0.069 4.271 4.340 0.000 0.000 0.201 192 Q C 2.038 178.017 176.000 -0.035 0.000 0.972 192 Q CA 1.601 57.377 55.803 -0.045 0.000 0.847 192 Q CB -0.100 28.623 28.738 -0.026 0.000 0.903 192 Q HN 0.472 nan 8.270 nan 0.000 0.433 193 A N 0.677 123.477 122.820 -0.033 0.000 1.929 193 A HA 0.007 4.327 4.320 0.000 0.000 0.216 193 A C 2.197 179.765 177.584 -0.027 0.000 1.176 193 A CA 1.335 53.358 52.037 -0.023 0.000 0.628 193 A CB -0.504 18.483 19.000 -0.023 0.000 0.816 193 A HN 0.371 nan 8.150 nan 0.000 0.444 194 A N -1.425 121.367 122.820 -0.046 0.000 1.930 194 A HA 0.079 4.399 4.320 0.000 0.000 0.215 194 A C 1.208 178.764 177.584 -0.046 0.000 1.176 194 A CA 1.274 53.283 52.037 -0.047 0.000 0.632 194 A CB -0.378 18.582 19.000 -0.067 0.000 0.819 194 A HN 0.590 nan 8.150 nan 0.000 0.445 195 D N -2.195 118.155 120.400 -0.083 0.000 3.321 195 D HA -0.250 4.390 4.640 0.000 0.000 0.178 195 D C 0.436 176.617 176.300 -0.198 0.000 1.208 195 D CA 2.014 55.948 54.000 -0.111 0.000 1.074 195 D CB -1.204 39.616 40.800 0.033 0.000 0.560 195 D HN 0.251 nan 8.370 nan 0.000 0.618 196 F N 0.390 120.340 119.950 -0.000 0.000 2.569 196 F HA 0.301 4.828 4.527 0.000 0.000 0.295 196 F C 2.195 177.995 175.800 -0.001 0.000 1.115 196 F CA 0.900 58.900 58.000 0.000 0.000 1.450 196 F CB -0.074 38.927 39.000 0.001 0.000 1.107 196 F HN 0.322 nan 8.300 nan 0.000 0.563 197 A N -0.356 122.552 122.820 0.147 0.000 2.021 197 A HA 0.227 4.547 4.320 0.000 0.000 0.216 197 A C 0.794 178.406 177.584 0.047 0.000 1.163 197 A CA 0.614 52.705 52.037 0.090 0.000 0.676 197 A CB -0.244 18.797 19.000 0.068 0.000 0.818 197 A HN 0.193 nan 8.150 nan 0.000 0.453 198 L N -0.150 121.085 121.223 0.022 0.000 2.354 198 L HA 0.378 4.718 4.340 0.000 0.000 0.269 198 L C -0.339 176.520 176.870 -0.019 0.000 1.005 198 L CA -0.884 53.956 54.840 -0.001 0.000 0.819 198 L CB 2.051 44.104 42.059 -0.010 0.000 1.311 198 L HN 0.067 nan 8.230 nan 0.000 0.423 199 K N 0.852 121.240 120.400 -0.019 0.000 2.126 199 K HA 0.507 4.827 4.320 0.000 0.000 0.257 199 K C -0.976 175.597 176.600 -0.045 0.000 1.007 199 K CA -0.602 55.668 56.287 -0.028 0.000 0.928 199 K CB 1.769 34.260 32.500 -0.015 0.000 1.013 199 K HN 0.201 nan 8.250 nan 0.000 0.473 200 V N 1.793 121.676 119.914 -0.051 0.000 2.417 200 V HA 0.218 4.338 4.120 0.000 0.000 0.291 200 V C -0.392 175.670 176.094 -0.054 0.000 1.024 200 V CA -0.631 61.632 62.300 -0.062 0.000 0.861 200 V CB 1.385 33.166 31.823 -0.071 0.000 0.985 200 V HN 0.761 nan 8.190 nan 0.000 0.436 201 E N 3.560 123.725 120.200 -0.058 0.000 2.199 201 E HA 0.710 5.060 4.350 0.000 0.000 0.269 201 E C -1.759 174.813 176.600 -0.048 0.000 0.899 201 E CA -0.542 55.834 56.400 -0.041 0.000 0.772 201 E CB 2.198 31.882 29.700 -0.027 0.000 1.155 201 E HN 0.454 nan 8.360 nan 0.000 0.408 202 V N 3.995 123.888 119.914 -0.034 0.000 2.487 202 V HA 0.233 4.353 4.120 0.000 0.000 0.298 202 V C -0.269 175.825 176.094 0.001 0.000 1.028 202 V CA -0.831 61.454 62.300 -0.026 0.000 0.860 202 V CB 1.481 33.283 31.823 -0.035 0.000 0.991 202 V HN 0.758 nan 8.190 nan 0.000 0.427 203 E N 3.608 123.821 120.200 0.021 0.000 2.223 203 E HA 0.297 4.647 4.350 0.000 0.000 0.282 203 E C -1.217 175.421 176.600 0.062 0.000 1.046 203 E CA -0.292 56.136 56.400 0.046 0.000 0.857 203 E CB 0.765 30.500 29.700 0.057 0.000 1.055 203 E HN 0.776 nan 8.360 nan 0.000 0.409 204 C N 3.601 122.955 119.300 0.090 0.000 2.408 204 C HA 0.244 4.704 4.460 0.000 0.000 0.321 204 C C 1.313 176.445 174.990 0.237 0.000 1.245 204 C CA -0.552 58.545 59.018 0.133 0.000 1.523 204 C CB 1.021 28.832 27.740 0.119 0.000 2.178 204 C HN 0.879 nan 8.230 nan 0.000 0.488 205 S N 0.828 116.618 115.700 0.150 0.000 2.535 205 S HA 0.162 4.632 4.470 0.000 0.000 0.214 205 S C 0.414 174.962 174.600 -0.087 0.000 0.980 205 S CA 0.256 58.496 58.200 0.067 0.000 0.907 205 S CB -0.092 63.110 63.200 0.004 0.000 0.790 205 S HN 1.036 nan 8.310 nan 0.000 0.510 206 S N -0.051 115.683 115.700 0.057 0.000 2.570 206 S HA 0.554 5.024 4.470 0.000 0.000 0.270 206 S C 0.258 175.020 174.600 0.269 0.000 1.149 206 S CA -0.595 57.591 58.200 -0.023 0.000 0.837 206 S CB 1.067 64.242 63.200 -0.042 0.000 1.124 206 S HN 0.217 nan 8.310 nan 0.000 0.465 207 L N 1.459 122.839 121.223 0.262 0.000 2.021 207 L HA -0.140 4.200 4.340 0.000 0.000 0.215 207 L C 2.630 179.577 176.870 0.128 0.000 1.074 207 L CA 2.960 57.947 54.840 0.244 0.000 0.760 207 L CB -1.065 41.097 42.059 0.171 0.000 0.889 207 L HN 1.028 nan 8.230 nan 0.000 0.433 208 Q N -0.072 119.777 119.800 0.081 0.000 2.030 208 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 208 Q C 2.097 178.121 176.000 0.041 0.000 0.986 208 Q CA 2.466 58.298 55.803 0.049 0.000 0.843 208 Q CB -0.360 28.397 28.738 0.031 0.000 0.904 208 Q HN 0.705 nan 8.270 nan 0.000 0.420 209 E N -0.160 120.070 120.200 0.050 0.000 2.058 209 E HA -0.225 4.125 4.350 0.000 0.000 0.194 209 E C 1.996 178.608 176.600 0.020 0.000 0.997 209 E CA 0.969 57.391 56.400 0.037 0.000 0.801 209 E CB -0.351 29.381 29.700 0.053 0.000 0.746 209 E HN 0.527 nan 8.360 nan 0.000 0.450 210 A N 1.014 123.865 122.820 0.050 0.000 1.892 210 A HA -0.205 4.115 4.320 0.000 0.000 0.218 210 A C 2.527 180.061 177.584 -0.083 0.000 1.188 210 A CA 1.667 53.700 52.037 -0.006 0.000 0.631 210 A CB -0.829 18.180 19.000 0.015 0.000 0.822 210 A HN 0.144 nan 8.150 nan 0.000 0.447 211 V N -0.353 119.532 119.914 -0.048 0.000 2.379 211 V HA -0.281 3.839 4.120 0.000 0.000 0.245 211 V C 2.626 178.643 176.094 -0.128 0.000 1.044 211 V CA 2.131 64.378 62.300 -0.087 0.000 1.036 211 V CB -0.863 30.977 31.823 0.028 0.000 0.664 211 V HN 0.636 nan 8.190 nan 0.000 0.453 212 Q N -0.163 119.600 119.800 -0.062 0.000 2.096 212 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 212 Q C 2.444 178.384 176.000 -0.100 0.000 0.982 212 Q CA 1.913 57.683 55.803 -0.055 0.000 0.850 212 Q CB -0.428 28.298 28.738 -0.021 0.000 0.901 212 Q HN 0.680 nan 8.270 nan 0.000 0.422 213 A N 1.059 123.811 122.820 -0.113 0.000 1.883 213 A HA -0.181 4.139 4.320 0.000 0.000 0.217 213 A C 2.288 179.739 177.584 -0.222 0.000 1.186 213 A CA 1.809 53.769 52.037 -0.129 0.000 0.624 213 A CB -0.883 18.057 19.000 -0.100 0.000 0.822 213 A HN 0.425 nan 8.150 nan 0.000 0.444 214 A N -0.531 122.054 122.820 -0.392 0.000 1.898 214 A HA -0.102 4.218 4.320 0.000 0.000 0.216 214 A C 1.969 179.110 177.584 -0.738 0.000 1.181 214 A CA 2.076 53.682 52.037 -0.717 0.000 0.620 214 A CB -0.448 17.791 19.000 -1.269 0.000 0.819 214 A HN 0.543 nan 8.150 nan 0.000 0.442 215 E N 0.502 120.382 120.200 -0.535 0.000 2.150 215 E HA -0.023 4.327 4.350 0.000 0.000 0.193 215 E C 1.722 178.311 176.600 -0.018 0.000 0.985 215 E CA 1.420 57.777 56.400 -0.072 0.000 0.814 215 E CB -0.413 29.323 29.700 0.061 0.000 0.752 215 E HN 0.454 nan 8.360 nan 0.000 0.466 216 A N -0.806 121.968 122.820 -0.075 0.000 2.206 216 A HA 0.361 4.681 4.320 0.000 0.000 0.211 216 A C 1.711 179.267 177.584 -0.047 0.000 1.158 216 A CA 0.943 52.953 52.037 -0.044 0.000 0.761 216 A CB -0.457 18.515 19.000 -0.047 0.000 0.801 216 A HN 0.529 nan 8.150 nan 0.000 0.473 217 G N -2.257 106.505 108.800 -0.063 0.000 2.168 217 G HA2 0.180 4.140 3.960 0.000 0.000 0.197 217 G HA3 0.180 4.140 3.960 0.000 0.000 0.197 217 G C 0.409 175.271 174.900 -0.063 0.000 0.997 217 G CA 0.073 45.146 45.100 -0.046 0.000 0.658 217 G HN 1.513 nan 8.290 nan 0.000 0.513 218 A N 0.243 123.012 122.820 -0.084 0.000 2.555 218 A HA 0.447 4.767 4.320 0.000 0.000 0.233 218 A C 1.271 178.822 177.584 -0.056 0.000 1.060 218 A CA 1.132 53.124 52.037 -0.076 0.000 0.759 218 A CB 0.253 19.200 19.000 -0.087 0.000 0.995 218 A HN 0.299 nan 8.150 nan 0.000 0.506 219 D N 0.437 120.813 120.400 -0.040 0.000 2.183 219 D HA 0.079 4.719 4.640 0.000 0.000 0.205 219 D C -0.156 176.140 176.300 -0.007 0.000 0.962 219 D CA 1.203 55.193 54.000 -0.017 0.000 0.849 219 D CB 0.088 40.881 40.800 -0.012 0.000 0.978 219 D HN 0.390 nan 8.370 nan 0.000 0.488 220 L N 0.726 121.942 121.223 -0.013 0.000 2.386 220 L HA 0.323 4.664 4.340 0.000 0.000 0.271 220 L C -0.653 176.206 176.870 -0.018 0.000 0.993 220 L CA -0.635 54.207 54.840 0.003 0.000 0.819 220 L CB 2.980 45.061 42.059 0.037 0.000 1.294 220 L HN -0.342 nan 8.230 nan 0.000 0.414 221 V N 3.875 123.774 119.914 -0.024 0.000 2.384 221 V HA 0.385 4.505 4.120 0.000 0.000 0.287 221 V C -0.596 175.482 176.094 -0.028 0.000 1.020 221 V CA -0.569 61.706 62.300 -0.042 0.000 0.850 221 V CB 1.765 33.540 31.823 -0.080 0.000 0.987 221 V HN 0.462 nan 8.190 nan 0.000 0.436 222 L N 7.498 128.714 121.223 -0.012 0.000 2.255 222 L HA 0.509 4.849 4.340 0.000 0.000 0.289 222 L C -0.399 176.460 176.870 -0.018 0.000 1.046 222 L CA 0.048 54.888 54.840 -0.001 0.000 0.816 222 L CB 0.722 42.801 42.059 0.033 0.000 1.197 222 L HN 0.522 nan 8.230 nan 0.000 0.427 223 L N 4.962 126.122 121.223 -0.105 0.000 2.312 223 L HA 0.313 4.653 4.340 0.000 0.000 0.287 223 L C -0.283 176.606 176.870 0.032 0.000 1.091 223 L CA -0.259 54.439 54.840 -0.236 0.000 0.846 223 L CB 0.532 42.115 42.059 -0.792 0.000 1.219 223 L HN 0.612 nan 8.230 nan 0.000 0.439 224 D N 3.474 124.046 120.400 0.286 0.000 2.233 224 D HA 0.172 4.812 4.640 0.000 0.000 0.240 224 D C 0.411 176.898 176.300 0.311 0.000 1.074 224 D CA -0.211 53.925 54.000 0.227 0.000 0.838 224 D CB 0.656 41.537 40.800 0.134 0.000 1.124 224 D HN 0.391 nan 8.370 nan 0.000 0.475 225 N N 2.546 121.369 118.700 0.206 0.000 2.735 225 N HA -0.222 4.518 4.740 0.000 0.000 0.248 225 N C -0.918 174.708 175.510 0.193 0.000 1.083 225 N CA 0.572 53.716 53.050 0.156 0.000 0.703 225 N CB -0.998 37.526 38.487 0.062 0.000 1.005 225 N HN 0.332 nan 8.380 nan 0.000 0.550 226 F N 1.343 121.345 119.950 0.086 0.000 2.389 226 F HA 0.225 4.752 4.527 0.000 0.000 0.337 226 F C 1.566 177.437 175.800 0.118 0.000 1.112 226 F CA -0.128 57.917 58.000 0.075 0.000 1.192 226 F CB 0.638 39.665 39.000 0.045 0.000 1.185 226 F HN -0.247 nan 8.300 nan 0.000 0.552 227 K N 4.398 124.899 120.400 0.169 0.000 2.326 227 K HA 0.088 4.408 4.320 0.000 0.000 0.275 227 K C -1.714 174.879 176.600 -0.012 0.000 1.018 227 K CA -1.173 55.154 56.287 0.066 0.000 0.962 227 K CB 0.424 32.931 32.500 0.012 0.000 0.953 227 K HN 0.260 nan 8.250 nan 0.000 0.475 228 P HA -0.285 nan 4.420 nan 0.000 0.217 228 P C 0.837 178.088 177.300 -0.083 0.000 1.151 228 P CA 1.409 64.295 63.100 -0.357 0.000 0.849 228 P CB 0.135 31.548 31.700 -0.479 0.000 0.787 229 E N -0.454 119.728 120.200 -0.029 0.000 2.268 229 E HA -0.183 4.167 4.350 0.000 0.000 0.195 229 E C 1.400 178.037 176.600 0.063 0.000 0.995 229 E CA 1.113 57.532 56.400 0.032 0.000 0.836 229 E CB -0.667 29.040 29.700 0.011 0.000 0.763 229 E HN 0.323 nan 8.360 nan 0.000 0.491 230 E N 0.587 120.835 120.200 0.081 0.000 2.216 230 E HA 0.025 4.375 4.350 0.000 0.000 0.192 230 E C 2.158 178.897 176.600 0.231 0.000 0.973 230 E CA 0.039 56.537 56.400 0.163 0.000 0.851 230 E CB -0.149 29.653 29.700 0.169 0.000 0.804 230 E HN 0.190 nan 8.360 nan 0.000 0.477 231 L N 1.644 122.943 121.223 0.127 0.000 1.989 231 L HA -0.202 4.138 4.340 0.000 0.000 0.211 231 L C 2.286 179.027 176.870 -0.215 0.000 1.071 231 L CA 1.887 56.638 54.840 -0.148 0.000 0.749 231 L CB -0.520 41.343 42.059 -0.326 0.000 0.890 231 L HN 0.143 nan 8.230 nan 0.000 0.431 232 H N -0.800 118.288 119.070 0.029 0.000 2.357 232 H HA -0.014 4.542 4.556 0.000 0.000 0.301 232 H C -0.337 175.030 175.328 0.064 0.000 1.082 232 H CA 1.793 57.873 56.048 0.053 0.000 1.342 232 H CB -1.768 28.024 29.762 0.050 0.000 1.389 232 H HN 0.376 nan 8.280 nan 0.000 0.511 233 P HA -0.082 nan 4.420 nan 0.000 0.216 233 P C 1.604 178.940 177.300 0.061 0.000 1.150 233 P CA 1.656 64.814 63.100 0.097 0.000 0.837 233 P CB -0.058 31.696 31.700 0.089 0.000 0.786 234 T N -0.475 114.114 114.554 0.059 0.000 2.708 234 T HA -0.129 4.221 4.350 0.000 0.000 0.266 234 T C 1.917 176.606 174.700 -0.019 0.000 1.037 234 T CA 1.716 63.836 62.100 0.033 0.000 1.146 234 T CB -0.994 67.898 68.868 0.039 0.000 0.865 234 T HN 0.038 nan 8.240 nan 0.000 0.435 235 A N 1.215 124.011 122.820 -0.039 0.000 1.972 235 A HA -0.117 4.203 4.320 0.000 0.000 0.219 235 A C 2.524 180.080 177.584 -0.047 0.000 1.169 235 A CA 1.996 54.028 52.037 -0.009 0.000 0.635 235 A CB -1.234 17.802 19.000 0.061 0.000 0.810 235 A HN 0.479 nan 8.150 nan 0.000 0.446 236 T N -0.311 114.181 114.554 -0.104 0.000 2.720 236 T HA -0.135 4.215 4.350 0.000 0.000 0.268 236 T C 1.805 176.361 174.700 -0.240 0.000 1.037 236 T CA 1.735 63.599 62.100 -0.393 0.000 1.144 236 T CB -0.368 68.386 68.868 -0.190 0.000 0.864 236 T HN 0.187 nan 8.240 nan 0.000 0.444 237 V N 1.124 120.991 119.914 -0.078 0.000 2.591 237 V HA -0.012 4.108 4.120 0.000 0.000 0.249 237 V C 2.387 178.519 176.094 0.064 0.000 1.053 237 V CA 1.033 63.327 62.300 -0.011 0.000 1.068 237 V CB -0.637 31.205 31.823 0.032 0.000 0.689 237 V HN 0.423 nan 8.190 nan 0.000 0.462 238 L N -0.519 120.750 121.223 0.077 0.000 1.994 238 L HA -0.141 4.199 4.340 0.000 0.000 0.208 238 L C 2.727 179.702 176.870 0.176 0.000 1.071 238 L CA 1.492 56.441 54.840 0.182 0.000 0.745 238 L CB -0.660 41.439 42.059 0.067 0.000 0.892 238 L HN 0.196 nan 8.230 nan 0.000 0.431 239 K N 0.196 120.629 120.400 0.054 0.000 2.097 239 K HA -0.126 4.194 4.320 0.000 0.000 0.206 239 K C 2.160 178.768 176.600 0.015 0.000 1.049 239 K CA 1.477 57.794 56.287 0.050 0.000 0.933 239 K CB -0.421 32.117 32.500 0.064 0.000 0.717 239 K HN 0.307 nan 8.250 nan 0.000 0.442 240 A N 1.002 123.795 122.820 -0.044 0.000 1.902 240 A HA -0.159 4.161 4.320 0.000 0.000 0.217 240 A C 2.107 179.641 177.584 -0.085 0.000 1.181 240 A CA 1.296 53.299 52.037 -0.056 0.000 0.623 240 A CB -0.172 18.784 19.000 -0.074 0.000 0.818 240 A HN 0.226 nan 8.150 nan 0.000 0.443 241 Q N -2.213 117.512 119.800 -0.125 0.000 2.392 241 Q HA 0.183 4.523 4.340 0.000 0.000 0.219 241 Q C -0.712 174.897 176.000 -0.652 0.000 0.895 241 Q CA 0.346 55.914 55.803 -0.391 0.000 0.929 241 Q CB 0.570 29.006 28.738 -0.503 0.000 1.077 241 Q HN 0.640 nan 8.270 nan 0.000 0.532 242 F N 0.856 120.800 119.950 -0.011 0.000 2.523 242 F HA 0.308 4.835 4.527 0.000 0.000 0.322 242 F C -1.656 174.143 175.800 -0.002 0.000 1.361 242 F CA -1.788 56.209 58.000 -0.006 0.000 1.151 242 F CB 1.180 40.176 39.000 -0.006 0.000 1.391 242 F HN -0.045 nan 8.300 nan 0.000 0.566 243 P HA -0.130 nan 4.420 nan 0.000 0.220 243 P C 1.360 178.704 177.300 0.073 0.000 1.148 243 P CA 1.208 64.349 63.100 0.068 0.000 0.803 243 P CB 0.326 32.043 31.700 0.029 0.000 0.782 244 S N -0.649 115.100 115.700 0.081 0.000 2.515 244 S HA 0.019 4.489 4.470 0.000 0.000 0.231 244 S C 1.054 175.694 174.600 0.067 0.000 0.987 244 S CA 0.174 58.414 58.200 0.067 0.000 0.936 244 S CB -0.535 62.703 63.200 0.064 0.000 0.766 244 S HN -0.019 nan 8.310 nan 0.000 0.528 245 V N 2.311 122.280 119.914 0.092 0.000 2.555 245 V HA 0.484 4.604 4.120 0.000 0.000 0.286 245 V C 0.388 176.510 176.094 0.047 0.000 1.044 245 V CA -0.822 61.513 62.300 0.058 0.000 1.026 245 V CB 0.761 32.610 31.823 0.043 0.000 0.981 245 V HN 0.344 nan 8.190 nan 0.000 0.480 246 A N 5.160 127.999 122.820 0.031 0.000 2.309 246 A HA 0.679 4.999 4.320 0.000 0.000 0.298 246 A C -0.430 177.172 177.584 0.031 0.000 1.165 246 A CA -0.414 51.641 52.037 0.031 0.000 0.821 246 A CB 0.838 19.855 19.000 0.029 0.000 1.102 246 A HN 0.649 nan 8.150 nan 0.000 0.500 247 V N 2.833 122.773 119.914 0.042 0.000 2.394 247 V HA 0.345 4.465 4.120 0.000 0.000 0.282 247 V C 0.246 176.371 176.094 0.050 0.000 1.031 247 V CA -0.339 61.980 62.300 0.032 0.000 0.881 247 V CB 1.169 33.016 31.823 0.041 0.000 0.982 247 V HN 0.996 nan 8.190 nan 0.000 0.451 248 E N 3.472 123.687 120.200 0.026 0.000 2.183 248 E HA 0.747 5.097 4.350 0.000 0.000 0.271 248 E C -0.697 175.895 176.600 -0.013 0.000 0.919 248 E CA -0.690 55.731 56.400 0.035 0.000 0.781 248 E CB 1.841 31.577 29.700 0.060 0.000 1.140 248 E HN 0.808 nan 8.360 nan 0.000 0.402 249 A N 2.994 125.804 122.820 -0.016 0.000 2.330 249 A HA 0.686 5.006 4.320 0.000 0.000 0.327 249 A C -0.745 176.781 177.584 -0.097 0.000 1.155 249 A CA -0.452 51.548 52.037 -0.062 0.000 0.803 249 A CB 1.822 20.799 19.000 -0.039 0.000 1.208 249 A HN 0.454 nan 8.150 nan 0.000 0.477 250 S N 0.042 115.683 115.700 -0.099 0.000 2.588 250 S HA 0.790 5.261 4.470 0.000 0.000 0.269 250 S C -0.553 173.974 174.600 -0.122 0.000 1.157 250 S CA 0.450 58.573 58.200 -0.129 0.000 0.824 250 S CB 1.614 64.785 63.200 -0.047 0.000 1.126 250 S HN 2.688 nan 8.310 nan 0.000 0.464 251 G N 0.639 109.349 108.800 -0.150 0.000 3.448 251 G HA2 0.439 4.399 3.960 0.000 0.000 0.685 251 G HA3 0.439 4.399 3.960 0.000 0.000 0.685 251 G C 0.867 175.683 174.900 -0.141 0.000 1.151 251 G CA 0.348 45.394 45.100 -0.091 0.000 1.023 251 G HN 2.115 nan 8.290 nan 0.000 0.499 252 G N 0.419 109.155 108.800 -0.108 0.000 2.225 252 G HA2 -0.189 3.771 3.960 0.000 0.000 0.267 252 G HA3 -0.189 3.771 3.960 0.000 0.000 0.267 252 G C 0.526 175.323 174.900 -0.172 0.000 1.024 252 G CA 0.706 45.756 45.100 -0.084 0.000 0.784 252 G HN 1.590 nan 8.290 nan 0.000 0.507 253 I N 1.560 121.941 120.570 -0.315 0.000 2.365 253 I HA 0.502 4.672 4.170 0.000 0.000 0.291 253 I C 1.004 177.019 176.117 -0.168 0.000 1.004 253 I CA 0.128 61.182 61.300 -0.409 0.000 1.311 253 I CB 1.410 39.031 38.000 -0.632 0.000 1.401 253 I HN 0.307 nan 8.210 nan 0.000 0.491 254 T N 2.426 116.932 114.554 -0.079 0.000 2.907 254 T HA 0.322 4.672 4.350 0.000 0.000 0.290 254 T C 0.579 175.273 174.700 -0.009 0.000 1.066 254 T CA -0.838 61.245 62.100 -0.029 0.000 1.012 254 T CB 1.680 70.549 68.868 0.002 0.000 1.184 254 T HN 0.398 nan 8.240 nan 0.000 0.522 255 L N 0.836 122.058 121.223 -0.001 0.000 2.042 255 L HA 0.007 4.347 4.340 0.000 0.000 0.210 255 L C 2.044 178.927 176.870 0.022 0.000 1.076 255 L CA 2.389 57.234 54.840 0.009 0.000 0.749 255 L CB -1.103 40.962 42.059 0.010 0.000 0.893 255 L HN 0.956 nan 8.230 nan 0.000 0.432 256 D N -0.729 119.687 120.400 0.026 0.000 2.117 256 D HA -0.202 4.438 4.640 0.000 0.000 0.198 256 D C 1.675 178.005 176.300 0.050 0.000 0.982 256 D CA 1.339 55.359 54.000 0.032 0.000 0.828 256 D CB -0.116 40.701 40.800 0.028 0.000 0.967 256 D HN 0.667 nan 8.370 nan 0.000 0.464 257 N N -0.105 118.643 118.700 0.081 0.000 2.280 257 N HA -0.045 4.695 4.740 0.000 0.000 0.192 257 N C 1.580 177.221 175.510 0.219 0.000 1.109 257 N CA -0.029 53.108 53.050 0.143 0.000 0.855 257 N CB -0.384 38.236 38.487 0.222 0.000 0.974 257 N HN 0.193 nan 8.380 nan 0.000 0.482 258 L N 1.405 122.707 121.223 0.131 0.000 2.021 258 L HA -0.007 4.333 4.340 0.000 0.000 0.215 258 L C -0.924 175.982 176.870 0.060 0.000 1.074 258 L CA 2.129 57.024 54.840 0.092 0.000 0.760 258 L CB -1.597 40.462 42.059 -0.001 0.000 0.889 258 L HN 0.052 nan 8.230 nan 0.000 0.433 259 P HA -0.204 nan 4.420 nan 0.000 0.218 259 P C 1.402 178.679 177.300 -0.040 0.000 1.146 259 P CA 1.553 64.642 63.100 -0.018 0.000 0.813 259 P CB -0.113 31.587 31.700 -0.001 0.000 0.778 260 Q N -2.262 117.522 119.800 -0.027 0.000 2.230 260 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 260 Q C 1.375 177.253 176.000 -0.205 0.000 0.963 260 Q CA 1.048 56.763 55.803 -0.147 0.000 0.866 260 Q CB -0.402 28.183 28.738 -0.255 0.000 0.931 260 Q HN 0.331 nan 8.270 nan 0.000 0.452 261 F N -0.552 119.360 119.950 -0.063 0.000 2.743 261 F HA 0.056 4.584 4.527 0.000 0.000 0.297 261 F C 0.816 176.488 175.800 -0.213 0.000 1.131 261 F CA -0.477 57.455 58.000 -0.114 0.000 1.426 261 F CB 0.351 39.236 39.000 -0.192 0.000 1.116 261 F HN -0.055 nan 8.300 nan 0.000 0.583 262 C N 1.367 120.524 119.300 -0.238 0.000 2.585 262 C HA 0.645 5.105 4.460 0.000 0.000 0.406 262 C C 0.966 175.842 174.990 -0.189 0.000 1.312 262 C CA -0.332 58.295 59.018 -0.652 0.000 1.924 262 C CB -0.602 26.805 27.740 -0.557 0.000 2.578 262 C HN 0.579 nan 8.230 nan 0.000 0.580 263 G N 3.721 112.535 108.800 0.023 0.000 2.601 263 G HA2 0.543 4.503 3.960 0.000 0.000 0.291 263 G HA3 0.543 4.503 3.960 0.000 0.000 0.291 263 G C -2.417 172.636 174.900 0.255 0.000 1.456 263 G CA -0.494 44.622 45.100 0.027 0.000 0.804 263 G HN 0.273 nan 8.290 nan 0.000 0.499 264 P HA -0.060 nan 4.420 nan 0.000 0.222 264 P C 0.541 177.722 177.300 -0.198 0.000 1.147 264 P CA 1.213 64.225 63.100 -0.147 0.000 0.790 264 P CB 0.106 31.584 31.700 -0.371 0.000 0.780 265 H N -1.354 117.829 119.070 0.188 0.000 2.594 265 H HA 0.212 4.769 4.556 0.000 0.000 0.279 265 H C 0.455 175.893 175.328 0.183 0.000 1.042 265 H CA -0.497 55.643 56.048 0.153 0.000 1.177 265 H CB 0.188 30.025 29.762 0.124 0.000 1.524 265 H HN 0.025 nan 8.280 nan 0.000 0.537 266 I N 1.391 122.185 120.570 0.372 0.000 2.321 266 I HA 0.058 4.228 4.170 0.000 0.000 0.291 266 I C 0.281 176.668 176.117 0.450 0.000 0.998 266 I CA -0.274 61.260 61.300 0.389 0.000 1.227 266 I CB 1.686 39.924 38.000 0.396 0.000 1.368 266 I HN 0.248 nan 8.210 nan 0.000 0.466 267 D N 4.237 124.786 120.400 0.248 0.000 2.323 267 D HA 0.096 4.736 4.640 0.000 0.000 0.218 267 D C 0.294 176.627 176.300 0.056 0.000 0.973 267 D CA 1.175 55.201 54.000 0.044 0.000 0.890 267 D CB 1.240 42.025 40.800 -0.026 0.000 1.011 267 D HN 0.218 nan 8.370 nan 0.000 0.499 268 V N 1.576 121.628 119.914 0.230 0.000 2.686 268 V HA 0.395 4.515 4.120 0.000 0.000 0.306 268 V C -0.489 175.754 176.094 0.249 0.000 1.065 268 V CA -0.685 61.737 62.300 0.204 0.000 0.894 268 V CB 2.841 34.645 31.823 -0.030 0.000 1.004 268 V HN -0.092 nan 8.190 nan 0.000 0.424 269 I N 3.905 124.637 120.570 0.270 0.000 2.411 269 I HA 0.453 4.623 4.170 0.000 0.000 0.284 269 I C 0.132 176.238 176.117 -0.019 0.000 1.012 269 I CA -0.149 61.166 61.300 0.025 0.000 1.119 269 I CB 2.041 39.940 38.000 -0.168 0.000 1.261 269 I HN 0.735 nan 8.210 nan 0.000 0.448 270 S N 6.756 122.419 115.700 -0.060 0.000 2.525 270 S HA 0.801 5.271 4.470 0.000 0.000 0.290 270 S C -0.558 174.005 174.600 -0.062 0.000 1.152 270 S CA -0.828 57.345 58.200 -0.045 0.000 1.072 270 S CB 1.789 64.990 63.200 0.003 0.000 1.027 270 S HN 0.546 nan 8.310 nan 0.000 0.500 271 M N 2.859 122.436 119.600 -0.039 0.000 2.106 271 M HA 0.372 4.852 4.480 0.000 0.000 0.288 271 M C 1.190 177.476 176.300 -0.023 0.000 0.941 271 M CA -0.787 54.481 55.300 -0.053 0.000 0.934 271 M CB 2.108 34.676 32.600 -0.053 0.000 1.551 271 M HN 0.976 nan 8.290 nan 0.000 0.437 272 G N 2.747 111.532 108.800 -0.025 0.000 2.432 272 G HA2 -0.149 3.811 3.960 0.000 0.000 0.219 272 G HA3 -0.149 3.811 3.960 0.000 0.000 0.219 272 G C 1.208 176.103 174.900 -0.008 0.000 1.135 272 G CA 0.703 45.797 45.100 -0.010 0.000 0.767 272 G HN 0.673 nan 8.290 nan 0.000 0.550 273 M N 0.060 119.650 119.600 -0.016 0.000 2.267 273 M HA 0.020 4.500 4.480 0.000 0.000 0.263 273 M C 2.413 178.713 176.300 0.001 0.000 1.063 273 M CA 0.893 56.188 55.300 -0.009 0.000 1.090 273 M CB -0.358 32.232 32.600 -0.016 0.000 1.392 273 M HN 0.191 nan 8.290 nan 0.000 0.422 274 L N -0.448 120.776 121.223 0.002 0.000 2.187 274 L HA -0.197 4.143 4.340 0.000 0.000 0.213 274 L C 2.496 179.379 176.870 0.021 0.000 1.100 274 L CA 1.715 56.562 54.840 0.012 0.000 0.765 274 L CB -0.966 41.100 42.059 0.013 0.000 0.904 274 L HN 0.488 nan 8.230 nan 0.000 0.437 275 T N -5.921 108.645 114.554 0.020 0.000 2.999 275 T HA 0.013 4.363 4.350 0.000 0.000 0.247 275 T C 1.698 176.415 174.700 0.028 0.000 1.012 275 T CA -0.172 61.946 62.100 0.029 0.000 1.048 275 T CB 0.159 69.042 68.868 0.025 0.000 1.020 275 T HN 0.204 nan 8.240 nan 0.000 0.478 276 Q N 0.904 120.714 119.800 0.016 0.000 2.331 276 Q HA 0.414 4.755 4.340 0.000 0.000 0.203 276 Q C 1.233 177.238 176.000 0.009 0.000 0.944 276 Q CA 0.839 56.649 55.803 0.011 0.000 0.892 276 Q CB 0.284 29.024 28.738 0.004 0.000 0.983 276 Q HN 0.646 nan 8.270 nan 0.000 0.482 277 A N 0.015 122.841 122.820 0.010 0.000 2.676 277 A HA 0.567 4.887 4.320 0.000 0.000 0.258 277 A C -0.435 177.157 177.584 0.012 0.000 0.898 277 A CA -0.330 51.711 52.037 0.008 0.000 1.087 277 A CB 0.530 19.532 19.000 0.002 0.000 1.214 277 A HN 0.122 nan 8.150 nan 0.000 0.474 278 A N 1.544 124.376 122.820 0.020 0.000 2.253 278 A HA 0.698 5.018 4.320 0.000 0.000 0.316 278 A C -2.605 174.996 177.584 0.029 0.000 1.327 278 A CA -1.308 50.745 52.037 0.026 0.000 0.917 278 A CB -0.214 18.808 19.000 0.036 0.000 1.162 278 A HN 0.261 nan 8.150 nan 0.000 0.535 279 P HA 0.319 nan 4.420 nan 0.000 0.268 279 P C 0.237 177.558 177.300 0.036 0.000 1.205 279 P CA 0.038 63.151 63.100 0.021 0.000 0.771 279 P CB 0.764 32.471 31.700 0.012 0.000 0.858 280 A N 3.648 126.493 122.820 0.042 0.000 2.483 280 A HA 0.183 4.503 4.320 0.000 0.000 0.238 280 A C 0.321 177.938 177.584 0.057 0.000 1.070 280 A CA -0.157 51.923 52.037 0.072 0.000 0.770 280 A CB -0.398 18.645 19.000 0.073 0.000 1.008 280 A HN 0.539 nan 8.150 nan 0.000 0.497 281 L N 0.954 122.225 121.223 0.080 0.000 2.439 281 L HA 0.221 4.561 4.340 0.000 0.000 0.261 281 L C 0.199 177.012 176.870 -0.095 0.000 1.153 281 L CA -0.589 54.217 54.840 -0.058 0.000 0.808 281 L CB 0.559 42.514 42.059 -0.172 0.000 1.126 281 L HN 0.711 nan 8.230 nan 0.000 0.460 282 D N 1.227 121.498 120.400 -0.214 0.000 2.347 282 D HA 0.362 5.002 4.640 0.000 0.000 0.235 282 D C -1.139 175.007 176.300 -0.258 0.000 1.149 282 D CA 0.073 53.999 54.000 -0.123 0.000 0.850 282 D CB 0.266 41.021 40.800 -0.074 0.000 1.061 282 D HN 0.089 nan 8.370 nan 0.000 0.487 283 F N 1.326 121.353 119.950 0.129 0.000 2.546 283 F HA 0.448 4.975 4.527 0.000 0.000 0.320 283 F C 0.665 176.576 175.800 0.184 0.000 1.076 283 F CA -0.780 57.322 58.000 0.170 0.000 0.928 283 F CB 2.046 41.159 39.000 0.188 0.000 1.189 283 F HN 0.222 nan 8.300 nan 0.000 0.465 284 S N 2.146 118.112 115.700 0.444 0.000 2.599 284 S HA 0.841 5.311 4.470 0.000 0.000 0.287 284 S C -1.795 173.045 174.600 0.401 0.000 1.105 284 S CA -0.772 57.643 58.200 0.359 0.000 0.899 284 S CB 2.104 65.466 63.200 0.270 0.000 1.100 284 S HN 0.608 nan 8.310 nan 0.000 0.482 285 L N 1.599 123.019 121.223 0.328 0.000 2.372 285 L HA 0.617 4.958 4.340 0.000 0.000 0.274 285 L C -1.248 175.789 176.870 0.279 0.000 0.988 285 L CA -0.226 54.792 54.840 0.297 0.000 0.833 285 L CB 1.372 43.590 42.059 0.265 0.000 1.236 285 L HN 0.736 nan 8.230 nan 0.000 0.410 286 K N 5.731 126.335 120.400 0.341 0.000 2.483 286 K HA 0.387 4.707 4.320 0.000 0.000 0.256 286 K C -0.982 175.820 176.600 0.338 0.000 0.961 286 K CA -0.977 55.507 56.287 0.327 0.000 0.873 286 K CB 2.137 34.875 32.500 0.396 0.000 1.107 286 K HN 0.415 nan 8.250 nan 0.000 0.432 287 L N 4.338 125.697 121.223 0.227 0.000 2.490 287 L HA 0.163 4.503 4.340 0.000 0.000 0.274 287 L C -0.082 176.944 176.870 0.260 0.000 1.201 287 L CA 0.691 55.630 54.840 0.165 0.000 0.869 287 L CB -0.375 41.730 42.059 0.075 0.000 1.123 287 L HN 0.555 nan 8.230 nan 0.000 0.484 288 F N 0.000 119.992 119.950 0.070 0.000 2.286 288 F HA 0.000 4.527 4.527 0.000 0.000 0.279 288 F CA 0.000 58.043 58.000 0.072 0.000 1.383 288 F CB 0.000 39.061 39.000 0.102 0.000 1.145 288 F HN 0.000 nan 8.300 nan 0.000 0.574