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 1vsp_1_C DATA FIRST_RESID 3 DATA SEQUENCE GILGVKVGMT RIFRDDRAVP VTVILAGPCP VVQRRTPEKD GYTAVQLGFL DATA SEQUENCE PQNPKRVNRP LKGHFAKAGV EPVRILREIR DFNPEGDTVT VEIFKPGERV DATA SEQUENCE DVTGTSKGRG FAGVMKRWNF AGGPDSHGAH KIHRHPGSIG NRKTPGRVYK DATA SEQUENCE GKKMAGHYGA ERVTVMNLEV VDVIPEENLL LVKGAVPGPN GGLVIVRETK DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.909 174.900 0.014 0.000 0.946 3 G CA 0.000 45.157 45.100 0.096 0.000 0.502 4 I N 0.250 120.815 120.570 -0.007 0.000 3.021 4 I HA 0.671 4.841 4.170 0.000 0.000 0.303 4 I C -0.145 175.959 176.117 -0.020 0.000 1.044 4 I CA -0.632 60.644 61.300 -0.041 0.000 1.266 4 I CB 1.111 39.074 38.000 -0.061 0.000 1.447 4 I HN -0.002 nan 8.210 nan 0.000 0.593 5 L N 4.894 126.098 121.223 -0.030 0.000 3.030 5 L HA 0.492 4.832 4.340 0.000 0.000 0.252 5 L C 0.801 177.667 176.870 -0.006 0.000 1.316 5 L CA -0.009 54.828 54.840 -0.005 0.000 0.975 5 L CB -0.232 41.833 42.059 0.010 0.000 1.357 5 L HN 0.815 nan 8.230 nan 0.000 0.534 6 G N -0.083 108.705 108.800 -0.019 0.000 2.683 6 G HA2 0.405 4.365 3.960 0.000 0.000 0.260 6 G HA3 0.405 4.365 3.960 0.000 0.000 0.260 6 G C -0.108 174.792 174.900 -0.001 0.000 1.238 6 G CA -0.190 44.895 45.100 -0.024 0.000 0.934 6 G HN 0.191 nan 8.290 nan 0.000 0.534 7 V N -1.888 118.027 119.914 0.001 0.000 2.472 7 V HA 0.555 4.675 4.120 0.000 0.000 0.290 7 V C 0.281 176.377 176.094 0.003 0.000 1.037 7 V CA -1.604 60.702 62.300 0.009 0.000 0.908 7 V CB 1.311 33.145 31.823 0.018 0.000 0.985 7 V HN 0.723 nan 8.190 nan 0.000 0.454 8 K N 5.246 125.648 120.400 0.003 0.000 2.320 8 K HA 0.137 4.457 4.320 0.000 0.000 0.273 8 K C -0.299 176.300 176.600 -0.002 0.000 1.146 8 K CA 0.578 56.865 56.287 -0.000 0.000 1.144 8 K CB -0.652 31.847 32.500 -0.002 0.000 0.878 8 K HN 1.131 nan 8.250 nan 0.000 0.458 9 V N 1.994 121.906 119.914 -0.003 0.000 2.837 9 V HA 0.761 4.881 4.120 0.000 0.000 0.310 9 V C 1.053 177.142 176.094 -0.008 0.000 1.059 9 V CA -0.546 61.751 62.300 -0.005 0.000 1.004 9 V CB 1.041 32.860 31.823 -0.005 0.000 1.045 9 V HN 0.761 nan 8.190 nan 0.000 0.465 10 G N 2.384 111.179 108.800 -0.008 0.000 2.945 10 G HA2 0.373 4.333 3.960 0.000 0.000 0.248 10 G HA3 0.373 4.333 3.960 0.000 0.000 0.248 10 G C -0.382 174.508 174.900 -0.016 0.000 1.250 10 G CA 0.599 45.692 45.100 -0.011 0.000 0.886 10 G HN 1.696 nan 8.290 nan 0.000 0.609 11 M N -2.254 117.334 119.600 -0.020 0.000 3.084 11 M HA 0.722 5.202 4.480 0.000 0.000 0.273 11 M C 0.056 176.337 176.300 -0.032 0.000 1.242 11 M CA -0.120 55.164 55.300 -0.028 0.000 0.819 11 M CB 1.927 34.511 32.600 -0.026 0.000 1.625 11 M HN 0.836 nan 8.290 nan 0.000 0.493 12 T N -2.690 111.837 114.554 -0.044 0.000 3.449 12 T HA 0.475 4.825 4.350 0.000 0.000 0.097 12 T C -1.059 173.601 174.700 -0.067 0.000 0.614 12 T CA -0.154 61.916 62.100 -0.049 0.000 0.642 12 T CB 0.296 69.133 68.868 -0.052 0.000 0.882 12 T HN 1.303 nan 8.240 nan 0.000 0.214 13 R N 1.137 121.572 120.500 -0.109 0.000 4.498 13 R HA 0.578 4.918 4.340 0.000 0.000 0.244 13 R C -1.692 174.434 176.300 -0.291 0.000 0.975 13 R CA -0.870 55.144 56.100 -0.144 0.000 1.233 13 R CB -0.005 30.241 30.300 -0.090 0.000 1.221 13 R HN 0.832 nan 8.270 nan 0.000 0.619 14 I N -1.637 118.725 120.570 -0.347 0.000 3.294 14 I HA 0.748 4.918 4.170 0.000 0.000 0.311 14 I C -1.029 174.781 176.117 -0.510 0.000 1.111 14 I CA -1.624 59.265 61.300 -0.685 0.000 0.976 14 I CB 1.762 39.467 38.000 -0.493 0.000 1.260 14 I HN 0.415 nan 8.210 nan 0.000 0.474 15 F N 1.289 121.239 119.950 0.000 0.000 2.391 15 F HA 0.598 5.125 4.527 0.000 0.000 0.359 15 F C 0.266 176.066 175.800 -0.000 0.000 1.122 15 F CA -0.753 57.247 58.000 -0.000 0.000 1.120 15 F CB 0.470 39.470 39.000 0.000 0.000 1.142 15 F HN 0.170 nan 8.300 nan 0.000 0.483 16 R N 2.839 123.420 120.500 0.136 0.000 2.391 16 R HA 0.137 4.477 4.340 0.000 0.000 0.310 16 R C -0.317 176.031 176.300 0.081 0.000 1.174 16 R CA -0.362 55.787 56.100 0.081 0.000 1.118 16 R CB -0.036 30.288 30.300 0.040 0.000 1.134 16 R HN 0.786 nan 8.270 nan 0.000 0.524 17 D N 2.381 122.831 120.400 0.082 0.000 2.716 17 D HA -0.193 4.447 4.640 0.000 0.000 0.239 17 D C -0.829 175.503 176.300 0.054 0.000 1.125 17 D CA 1.093 55.125 54.000 0.054 0.000 0.681 17 D CB -0.785 40.035 40.800 0.034 0.000 1.070 17 D HN 0.743 nan 8.370 nan 0.000 0.432 18 D N -1.872 118.577 120.400 0.082 0.000 2.873 18 D HA -0.246 4.394 4.640 0.000 0.000 0.228 18 D C 0.114 176.470 176.300 0.094 0.000 1.122 18 D CA 1.327 55.358 54.000 0.051 0.000 0.758 18 D CB -1.437 39.353 40.800 -0.018 0.000 1.094 18 D HN 0.826 nan 8.370 nan 0.000 0.434 19 R N -1.338 119.253 120.500 0.152 0.000 2.515 19 R HA 0.761 5.101 4.340 0.000 0.000 0.291 19 R C -0.428 175.947 176.300 0.125 0.000 1.046 19 R CA -0.423 55.748 56.100 0.118 0.000 0.914 19 R CB 1.218 31.557 30.300 0.066 0.000 1.191 19 R HN -0.039 nan 8.270 nan 0.000 0.435 20 A N 2.333 125.224 122.820 0.117 0.000 2.292 20 A HA 0.710 5.030 4.320 0.000 0.000 0.265 20 A C -0.130 177.458 177.584 0.006 0.000 1.133 20 A CA 0.095 52.163 52.037 0.053 0.000 0.807 20 A CB 0.506 19.543 19.000 0.063 0.000 1.102 20 A HN 1.382 nan 8.150 nan 0.000 0.502 21 V N -3.609 116.287 119.914 -0.030 0.000 2.859 21 V HA 0.395 4.515 4.120 0.000 0.000 0.276 21 V C -3.109 172.958 176.094 -0.045 0.000 1.496 21 V CA -1.448 60.834 62.300 -0.029 0.000 0.929 21 V CB 1.205 33.011 31.823 -0.028 0.000 1.147 21 V HN 0.834 nan 8.190 nan 0.000 0.449 22 P HA 0.516 nan 4.420 nan 0.000 0.269 22 P C -0.631 176.647 177.300 -0.037 0.000 1.209 22 P CA 0.110 63.189 63.100 -0.034 0.000 0.776 22 P CB 1.645 33.333 31.700 -0.021 0.000 0.876 23 V N -1.989 117.900 119.914 -0.041 0.000 2.966 23 V HA 0.414 4.534 4.120 0.000 0.000 0.288 23 V C -0.416 175.658 176.094 -0.034 0.000 1.380 23 V CA -0.647 61.630 62.300 -0.038 0.000 0.966 23 V CB 1.232 33.026 31.823 -0.048 0.000 1.115 23 V HN 0.491 nan 8.190 nan 0.000 0.436 24 T N 2.427 116.966 114.554 -0.025 0.000 2.927 24 T HA 0.833 5.183 4.350 0.000 0.000 0.281 24 T C -0.422 174.267 174.700 -0.018 0.000 0.998 24 T CA -0.286 61.802 62.100 -0.020 0.000 1.019 24 T CB 1.712 70.572 68.868 -0.015 0.000 1.061 24 T HN 0.831 nan 8.240 nan 0.000 0.518 25 V N 2.555 122.461 119.914 -0.014 0.000 3.074 25 V HA 0.623 4.743 4.120 0.000 0.000 0.314 25 V C -0.947 175.144 176.094 -0.005 0.000 1.117 25 V CA -0.897 61.396 62.300 -0.011 0.000 1.014 25 V CB 2.240 34.054 31.823 -0.016 0.000 1.057 25 V HN 0.648 nan 8.190 nan 0.000 0.438 26 I N 2.687 123.256 120.570 -0.002 0.000 2.500 26 I HA 0.360 4.530 4.170 0.000 0.000 0.286 26 I C -0.042 176.071 176.117 -0.006 0.000 1.063 26 I CA -0.293 61.007 61.300 -0.000 0.000 1.062 26 I CB 1.728 39.733 38.000 0.009 0.000 1.223 26 I HN 0.691 nan 8.210 nan 0.000 0.435 27 L N 6.309 127.526 121.223 -0.011 0.000 2.424 27 L HA 0.207 4.547 4.340 0.000 0.000 0.274 27 L C 0.619 177.467 176.870 -0.036 0.000 1.284 27 L CA 0.530 55.357 54.840 -0.022 0.000 0.819 27 L CB 0.607 42.653 42.059 -0.021 0.000 1.081 27 L HN 0.741 nan 8.230 nan 0.000 0.577 28 A N 1.652 124.439 122.820 -0.055 0.000 2.705 28 A HA 0.426 4.746 4.320 0.000 0.000 0.294 28 A C 0.478 177.972 177.584 -0.149 0.000 1.039 28 A CA 0.082 52.071 52.037 -0.081 0.000 1.005 28 A CB -0.702 18.262 19.000 -0.059 0.000 1.192 28 A HN 0.928 nan 8.150 nan 0.000 0.513 29 G N 1.923 110.612 108.800 -0.185 0.000 2.327 29 G HA2 0.407 4.367 3.960 0.000 0.000 0.278 29 G HA3 0.407 4.367 3.960 0.000 0.000 0.278 29 G C -2.377 172.210 174.900 -0.522 0.000 1.145 29 G CA -0.521 44.357 45.100 -0.371 0.000 1.097 29 G HN 0.275 nan 8.290 nan 0.000 0.430 30 P HA 0.074 nan 4.420 nan 0.000 0.271 30 P C -0.179 176.806 177.300 -0.525 0.000 1.228 30 P CA -0.088 62.743 63.100 -0.447 0.000 0.797 30 P CB 0.548 32.041 31.700 -0.345 0.000 0.914 31 C N 0.997 120.167 119.300 -0.216 0.000 2.679 31 C HA 0.301 4.761 4.460 0.000 0.000 0.354 31 C C -2.541 172.456 174.990 0.012 0.000 1.067 31 C CA -1.397 57.587 59.018 -0.057 0.000 1.317 31 C CB 0.897 28.596 27.740 -0.068 0.000 1.843 31 C HN 0.482 nan 8.230 nan 0.000 0.459 32 P HA 0.060 nan 4.420 nan 0.000 0.263 32 P C -0.466 176.850 177.300 0.027 0.000 1.175 32 P CA 0.488 63.642 63.100 0.091 0.000 0.761 32 P CB 0.454 32.239 31.700 0.142 0.000 0.794 33 V N 4.871 124.788 119.914 0.005 0.000 2.435 33 V HA 0.505 4.625 4.120 0.000 0.000 0.290 33 V C 0.369 176.498 176.094 0.058 0.000 1.030 33 V CA -0.289 61.994 62.300 -0.029 0.000 0.881 33 V CB 1.890 33.665 31.823 -0.079 0.000 0.983 33 V HN 0.258 nan 8.190 nan 0.000 0.445 34 V N 2.996 122.967 119.914 0.095 0.000 3.147 34 V HA 0.527 4.647 4.120 0.000 0.000 0.306 34 V C -0.822 175.381 176.094 0.182 0.000 1.209 34 V CA -0.896 61.566 62.300 0.270 0.000 1.023 34 V CB 2.151 34.121 31.823 0.245 0.000 1.059 34 V HN 0.872 nan 8.190 nan 0.000 0.435 35 Q N 1.551 121.509 119.800 0.263 0.000 3.225 35 Q HA -0.187 4.153 4.340 0.000 0.000 0.027 35 Q C -0.608 175.423 176.000 0.052 0.000 1.705 35 Q CA 1.051 56.929 55.803 0.125 0.000 0.243 35 Q CB -0.233 28.531 28.738 0.045 0.000 0.585 35 Q HN 0.793 nan 8.270 nan 0.000 0.322 36 R N 2.736 123.251 120.500 0.025 0.000 2.468 36 R HA 0.345 4.685 4.340 0.000 0.000 0.302 36 R C -0.119 176.136 176.300 -0.074 0.000 1.041 36 R CA -0.986 55.107 56.100 -0.012 0.000 0.899 36 R CB 1.321 31.631 30.300 0.017 0.000 1.167 36 R HN 0.332 nan 8.270 nan 0.000 0.483 37 R N 1.626 122.014 120.500 -0.186 0.000 2.698 37 R HA 0.193 4.533 4.340 0.000 0.000 0.266 37 R C -0.225 175.950 176.300 -0.208 0.000 1.026 37 R CA 0.309 56.208 56.100 -0.335 0.000 1.102 37 R CB 0.217 29.973 30.300 -0.907 0.000 0.978 37 R HN 0.534 nan 8.270 nan 0.000 0.436 38 T N 1.033 115.494 114.554 -0.154 0.000 2.886 38 T HA 0.192 4.542 4.350 0.000 0.000 0.330 38 T C -2.381 172.303 174.700 -0.027 0.000 1.488 38 T CA -1.024 61.041 62.100 -0.058 0.000 1.054 38 T CB 2.332 71.183 68.868 -0.028 0.000 1.348 38 T HN 0.295 nan 8.240 nan 0.000 0.489 39 P HA -0.029 nan 4.420 nan 0.000 0.234 39 P C 0.636 177.943 177.300 0.013 0.000 1.162 39 P CA 0.888 64.002 63.100 0.024 0.000 0.759 39 P CB 0.229 31.949 31.700 0.034 0.000 0.813 40 E N 0.401 120.602 120.200 0.002 0.000 2.299 40 E HA -0.086 4.264 4.350 0.000 0.000 0.193 40 E C 1.632 178.232 176.600 -0.000 0.000 0.998 40 E CA 0.833 57.235 56.400 0.002 0.000 0.851 40 E CB 0.108 29.809 29.700 0.001 0.000 0.795 40 E HN 0.514 nan 8.360 nan 0.000 0.492 41 K N -1.120 119.275 120.400 -0.008 0.000 2.826 41 K HA 0.100 4.420 4.320 0.000 0.000 0.187 41 K C 0.390 176.980 176.600 -0.017 0.000 1.662 41 K CA 0.223 56.504 56.287 -0.010 0.000 1.307 41 K CB 0.345 32.837 32.500 -0.014 0.000 1.792 41 K HN -0.137 nan 8.250 nan 0.000 0.618 42 D N 0.625 120.997 120.400 -0.048 0.000 2.685 42 D HA 0.292 4.932 4.640 0.000 0.000 0.257 42 D C 1.085 177.391 176.300 0.010 0.000 1.472 42 D CA 0.814 54.768 54.000 -0.076 0.000 1.125 42 D CB 0.307 40.941 40.800 -0.278 0.000 0.969 42 D HN 0.319 nan 8.370 nan 0.000 0.281 43 G N -1.846 106.950 108.800 -0.006 0.000 4.106 43 G HA2 -0.007 3.953 3.960 0.000 0.000 0.220 43 G HA3 -0.007 3.953 3.960 0.000 0.000 0.220 43 G C -0.205 174.881 174.900 0.311 0.000 0.853 43 G CA 0.186 45.389 45.100 0.173 0.000 0.920 43 G HN 0.354 nan 8.290 nan 0.000 0.715 44 Y N -2.433 117.884 120.300 0.028 0.000 2.283 44 Y HA 0.679 5.229 4.550 0.000 0.000 0.080 44 Y C 1.328 177.251 175.900 0.038 0.000 0.983 44 Y CA 0.796 58.915 58.100 0.031 0.000 1.767 44 Y CB -0.138 38.341 38.460 0.033 0.000 1.083 44 Y HN -0.010 nan 8.280 nan 0.000 0.189 45 T N -0.440 114.101 114.554 -0.021 0.000 3.607 45 T HA 0.393 4.743 4.350 0.000 0.000 0.295 45 T C 0.460 175.150 174.700 -0.016 0.000 0.884 45 T CA 0.126 62.219 62.100 -0.011 0.000 1.041 45 T CB -0.729 68.200 68.868 0.102 0.000 1.172 45 T HN 0.847 nan 8.240 nan 0.000 0.536 46 A N 3.258 126.179 122.820 0.168 0.000 2.359 46 A HA 0.145 4.465 4.320 0.000 0.000 0.302 46 A C 0.887 178.513 177.584 0.070 0.000 0.866 46 A CA 0.456 52.615 52.037 0.203 0.000 1.251 46 A CB -0.596 18.677 19.000 0.455 0.000 0.694 46 A HN 0.395 nan 8.150 nan 0.000 0.325 47 V N 2.599 122.555 119.914 0.070 0.000 3.816 47 V HA 0.138 4.258 4.120 0.000 0.000 0.281 47 V C 1.213 177.304 176.094 -0.005 0.000 1.027 47 V CA 0.513 62.813 62.300 -0.001 0.000 1.032 47 V CB 0.526 32.274 31.823 -0.126 0.000 1.226 47 V HN 0.930 nan 8.190 nan 0.000 0.448 48 Q N 0.383 120.172 119.800 -0.018 0.000 3.230 48 Q HA 0.317 4.657 4.340 0.000 0.000 0.303 48 Q C -0.690 175.305 176.000 -0.009 0.000 0.884 48 Q CA -0.353 55.451 55.803 0.001 0.000 0.859 48 Q CB 0.543 29.295 28.738 0.024 0.000 1.432 48 Q HN 0.527 nan 8.270 nan 0.000 0.403 49 L N -0.496 120.701 121.223 -0.043 0.000 2.356 49 L HA 0.496 4.836 4.340 0.000 0.000 0.165 49 L C 1.283 178.159 176.870 0.010 0.000 0.926 49 L CA 1.570 56.382 54.840 -0.047 0.000 1.088 49 L CB -0.818 41.189 42.059 -0.088 0.000 1.518 49 L HN 0.691 nan 8.230 nan 0.000 0.470 50 G N -2.435 106.386 108.800 0.034 0.000 2.292 50 G HA2 0.191 4.151 3.960 0.000 0.000 0.194 50 G HA3 0.191 4.151 3.960 0.000 0.000 0.194 50 G C -0.861 174.161 174.900 0.204 0.000 1.329 50 G CA 0.125 45.275 45.100 0.083 0.000 1.100 50 G HN 0.645 nan 8.290 nan 0.000 0.470 51 F N -2.768 117.174 119.950 -0.013 0.000 2.188 51 F HA 0.273 4.800 4.527 0.000 0.000 0.318 51 F C -0.827 174.969 175.800 -0.006 0.000 0.621 51 F CA 0.916 58.910 58.000 -0.009 0.000 0.912 51 F CB -0.678 38.315 39.000 -0.012 0.000 4.132 51 F HN 2.125 nan 8.300 nan 0.000 0.137 52 L N 2.578 123.809 121.223 0.014 0.000 3.521 52 L HA -0.131 4.209 4.340 0.000 0.000 0.653 52 L C -2.269 174.432 176.870 -0.282 0.000 1.077 52 L CA 0.729 55.528 54.840 -0.068 0.000 1.144 52 L CB -1.129 40.941 42.059 0.020 0.000 1.447 52 L HN 0.325 nan 8.230 nan 0.000 0.811 53 P HA -0.170 nan 4.420 nan 0.000 0.202 53 P C -0.124 177.070 177.300 -0.177 0.000 1.171 53 P CA 1.504 64.386 63.100 -0.364 0.000 0.925 53 P CB -0.119 31.383 31.700 -0.330 0.000 0.760 54 Q N 0.481 120.213 119.800 -0.113 0.000 2.287 54 Q HA -0.227 4.113 4.340 0.000 0.000 0.333 54 Q C -1.112 174.850 176.000 -0.063 0.000 1.157 54 Q CA 0.749 56.512 55.803 -0.067 0.000 1.112 54 Q CB -2.119 26.595 28.738 -0.041 0.000 1.268 54 Q HN 0.263 nan 8.270 nan 0.000 0.294 55 N N 2.932 121.594 118.700 -0.064 0.000 2.725 55 N HA 0.311 5.051 4.740 0.000 0.000 0.248 55 N C -2.677 172.808 175.510 -0.042 0.000 1.402 55 N CA -1.163 51.855 53.050 -0.054 0.000 0.766 55 N CB 1.433 39.881 38.487 -0.065 0.000 1.223 55 N HN 0.375 nan 8.380 nan 0.000 0.515 56 P HA 0.024 nan 4.420 nan 0.000 0.272 56 P C -0.212 177.072 177.300 -0.025 0.000 1.248 56 P CA -0.315 62.769 63.100 -0.026 0.000 0.799 56 P CB 0.631 32.318 31.700 -0.021 0.000 0.997 57 K N 1.383 121.770 120.400 -0.021 0.000 2.095 57 K HA 0.093 4.413 4.320 0.000 0.000 0.258 57 K C 0.081 176.669 176.600 -0.020 0.000 1.120 57 K CA 0.600 56.874 56.287 -0.020 0.000 1.026 57 K CB -0.549 31.941 32.500 -0.017 0.000 1.256 57 K HN 0.216 nan 8.250 nan 0.000 0.360 58 R N 2.548 123.034 120.500 -0.022 0.000 2.481 58 R HA 0.072 4.412 4.340 0.000 0.000 0.396 58 R C -0.462 175.823 176.300 -0.024 0.000 0.950 58 R CA -0.153 55.934 56.100 -0.021 0.000 1.095 58 R CB 0.721 31.010 30.300 -0.019 0.000 1.472 58 R HN 0.278 nan 8.270 nan 0.000 0.628 59 V N 1.375 121.272 119.914 -0.027 0.000 3.416 59 V HA 0.146 4.266 4.120 0.000 0.000 0.334 59 V C 0.076 176.151 176.094 -0.032 0.000 1.271 59 V CA 0.796 63.078 62.300 -0.031 0.000 1.274 59 V CB -1.495 30.307 31.823 -0.035 0.000 1.153 59 V HN 0.655 nan 8.190 nan 0.000 0.433 60 N N 0.381 119.065 118.700 -0.028 0.000 1.317 60 N HA -0.340 4.400 4.740 0.000 0.000 0.141 60 N C 0.841 176.334 175.510 -0.029 0.000 0.873 60 N CA 1.144 54.177 53.050 -0.027 0.000 0.939 60 N CB -0.804 37.666 38.487 -0.029 0.000 1.141 60 N HN 0.498 nan 8.380 nan 0.000 0.581 61 R N 0.915 121.396 120.500 -0.032 0.000 2.087 61 R HA 0.211 4.551 4.340 0.000 0.000 0.216 61 R C -1.846 174.427 176.300 -0.045 0.000 1.114 61 R CA 0.559 56.639 56.100 -0.034 0.000 1.002 61 R CB -1.422 28.860 30.300 -0.031 0.000 0.903 61 R HN 0.434 nan 8.270 nan 0.000 0.445 62 P HA 0.004 nan 4.420 nan 0.000 0.267 62 P C 0.305 177.557 177.300 -0.080 0.000 1.328 62 P CA 0.026 63.082 63.100 -0.073 0.000 0.990 62 P CB 0.970 32.626 31.700 -0.073 0.000 1.168 63 L N 4.418 125.591 121.223 -0.083 0.000 2.021 63 L HA -0.298 4.042 4.340 0.000 0.000 0.215 63 L C 1.966 178.774 176.870 -0.104 0.000 1.074 63 L CA 2.171 56.965 54.840 -0.077 0.000 0.760 63 L CB -0.574 41.445 42.059 -0.066 0.000 0.889 63 L HN 0.386 nan 8.230 nan 0.000 0.433 64 K N -1.647 118.644 120.400 -0.181 0.000 11.197 64 K HA -0.314 4.006 4.320 0.000 0.000 0.525 64 K C 1.160 177.644 176.600 -0.194 0.000 0.404 64 K CA 1.732 57.868 56.287 -0.252 0.000 1.896 64 K CB -2.204 30.203 32.500 -0.155 0.000 0.797 64 K HN 0.574 nan 8.250 nan 0.000 1.255 65 G N 3.941 112.701 108.800 -0.068 0.000 2.720 65 G HA2 -0.142 3.818 3.960 0.000 0.000 0.262 65 G HA3 -0.142 3.818 3.960 0.000 0.000 0.262 65 G C 0.137 175.092 174.900 0.092 0.000 0.705 65 G CA 1.046 46.154 45.100 0.013 0.000 2.018 65 G HN 0.670 nan 8.290 nan 0.000 0.570 66 H N -1.570 117.430 119.070 -0.117 0.000 2.490 66 H HA 0.801 5.357 4.556 0.000 0.000 0.354 66 H C -0.152 175.187 175.328 0.019 0.000 1.365 66 H CA -1.374 54.635 56.048 -0.065 0.000 1.413 66 H CB 1.357 31.060 29.762 -0.098 0.000 1.631 66 H HN 0.208 nan 8.280 nan 0.000 0.607 67 F N -3.193 116.697 119.950 -0.100 0.000 2.192 67 F HA -0.119 4.408 4.527 0.000 0.000 0.318 67 F C 0.972 176.731 175.800 -0.069 0.000 1.075 67 F CA -0.597 57.309 58.000 -0.156 0.000 0.907 67 F CB -0.151 38.770 39.000 -0.131 0.000 4.107 67 F HN 0.781 nan 8.300 nan 0.000 0.152 68 A N 1.483 124.328 122.820 0.042 0.000 2.159 68 A HA -0.174 4.146 4.320 0.000 0.000 0.222 68 A C 0.782 178.368 177.584 0.004 0.000 1.163 68 A CA 2.230 54.251 52.037 -0.026 0.000 0.664 68 A CB -0.230 18.696 19.000 -0.123 0.000 0.803 68 A HN 0.350 nan 8.150 nan 0.000 0.470 69 K N -1.099 119.326 120.400 0.041 0.000 2.621 69 K HA 0.566 4.886 4.320 0.000 0.000 0.233 69 K C 0.768 177.413 176.600 0.075 0.000 0.972 69 K CA 0.225 56.538 56.287 0.044 0.000 0.988 69 K CB 1.050 33.568 32.500 0.029 0.000 1.187 69 K HN 0.087 nan 8.250 nan 0.000 0.471 70 A N 2.856 125.711 122.820 0.059 0.000 1.865 70 A HA 0.011 4.331 4.320 0.000 0.000 0.217 70 A C 1.367 178.967 177.584 0.027 0.000 1.191 70 A CA 1.662 53.730 52.037 0.052 0.000 0.623 70 A CB -1.025 17.996 19.000 0.035 0.000 0.826 70 A HN 1.153 nan 8.150 nan 0.000 0.444 71 G N -1.510 107.297 108.800 0.011 0.000 2.305 71 G HA2 -0.050 3.910 3.960 0.000 0.000 0.287 71 G HA3 -0.050 3.910 3.960 0.000 0.000 0.287 71 G C 0.509 175.375 174.900 -0.057 0.000 1.036 71 G CA 0.577 45.667 45.100 -0.016 0.000 0.887 71 G HN 1.578 nan 8.290 nan 0.000 0.505 72 V N -1.237 118.652 119.914 -0.043 0.000 5.637 72 V HA -0.275 3.845 4.120 0.000 0.000 0.246 72 V C 1.109 177.157 176.094 -0.076 0.000 0.678 72 V CA 1.337 63.604 62.300 -0.056 0.000 0.578 72 V CB -1.763 30.021 31.823 -0.065 0.000 0.235 72 V HN 1.325 nan 8.190 nan 0.000 0.609 73 E N -0.841 119.327 120.200 -0.054 0.000 1.055 73 E HA -0.201 4.149 4.350 0.000 0.000 0.364 73 E C -1.643 174.903 176.600 -0.090 0.000 1.205 73 E CA 0.914 57.282 56.400 -0.055 0.000 1.369 73 E CB -0.473 29.202 29.700 -0.043 0.000 0.324 73 E HN 0.637 nan 8.360 nan 0.000 0.364 74 P HA 0.116 nan 4.420 nan 0.000 0.287 74 P C 0.752 178.011 177.300 -0.067 0.000 1.307 74 P CA -0.317 62.709 63.100 -0.123 0.000 0.777 74 P CB 0.996 32.641 31.700 -0.091 0.000 0.883 75 V N 4.331 124.202 119.914 -0.071 0.000 3.217 75 V HA -0.063 4.057 4.120 0.000 0.000 0.264 75 V C 2.261 178.350 176.094 -0.008 0.000 1.135 75 V CA 1.071 63.349 62.300 -0.035 0.000 1.142 75 V CB -1.161 30.642 31.823 -0.034 0.000 0.754 75 V HN 0.567 nan 8.190 nan 0.000 0.484 76 R N -0.049 120.457 120.500 0.010 0.000 2.387 76 R HA 0.038 4.378 4.340 0.000 0.000 0.203 76 R C 0.147 176.467 176.300 0.034 0.000 1.121 76 R CA 0.019 56.148 56.100 0.048 0.000 1.129 76 R CB -0.571 29.800 30.300 0.120 0.000 0.905 76 R HN 0.388 nan 8.270 nan 0.000 0.477 77 I N -1.997 118.581 120.570 0.014 0.000 9.127 77 I HA -0.382 3.788 4.170 0.000 0.000 0.126 77 I C 0.041 176.165 176.117 0.012 0.000 1.829 77 I CA 0.963 62.267 61.300 0.007 0.000 2.092 77 I CB -0.354 37.650 38.000 0.007 0.000 3.892 77 I HN 0.107 nan 8.210 nan 0.000 0.186 78 L N -0.031 121.196 121.223 0.005 0.000 2.556 78 L HA 0.691 5.031 4.340 0.000 0.000 0.245 78 L C 0.490 177.365 176.870 0.009 0.000 1.174 78 L CA -0.761 54.083 54.840 0.006 0.000 1.117 78 L CB 0.447 42.505 42.059 -0.003 0.000 1.409 78 L HN 0.428 nan 8.230 nan 0.000 0.411 79 R N 1.599 122.104 120.500 0.009 0.000 2.995 79 R HA 0.393 4.733 4.340 0.000 0.000 0.287 79 R C -0.340 175.967 176.300 0.011 0.000 1.168 79 R CA 0.130 56.236 56.100 0.011 0.000 1.183 79 R CB 0.189 30.492 30.300 0.006 0.000 1.157 79 R HN 0.613 nan 8.270 nan 0.000 0.577 80 E N -0.421 119.792 120.200 0.022 0.000 2.343 80 E HA 0.255 4.606 4.350 0.000 0.000 0.288 80 E C -1.001 175.635 176.600 0.061 0.000 0.907 80 E CA -0.174 56.252 56.400 0.043 0.000 0.792 80 E CB 1.655 31.405 29.700 0.084 0.000 1.275 80 E HN 0.312 nan 8.360 nan 0.000 0.402 81 I N 4.046 124.656 120.570 0.066 0.000 2.268 81 I HA 0.119 4.289 4.170 0.000 0.000 0.290 81 I C 1.441 177.666 176.117 0.178 0.000 1.125 81 I CA -0.284 61.093 61.300 0.127 0.000 1.236 81 I CB 0.123 38.234 38.000 0.185 0.000 1.469 81 I HN 0.564 nan 8.210 nan 0.000 0.512 82 R N 3.994 124.579 120.500 0.141 0.000 2.343 82 R HA -0.300 4.040 4.340 0.000 0.000 0.192 82 R C -0.328 176.090 176.300 0.197 0.000 0.995 82 R CA 2.249 58.429 56.100 0.133 0.000 0.377 82 R CB -0.517 29.829 30.300 0.077 0.000 0.707 82 R HN 0.537 nan 8.270 nan 0.000 0.254 83 D N -1.524 118.985 120.400 0.182 0.000 2.389 83 D HA 0.285 4.925 4.640 0.000 0.000 0.256 83 D C -1.560 174.861 176.300 0.203 0.000 1.239 83 D CA -0.197 53.917 54.000 0.189 0.000 0.925 83 D CB 0.643 41.522 40.800 0.130 0.000 1.145 83 D HN 0.149 nan 8.370 nan 0.000 0.542 84 F N 2.779 122.765 119.950 0.060 0.000 2.612 84 F HA 0.401 4.928 4.527 0.000 0.000 0.332 84 F C -1.126 174.688 175.800 0.022 0.000 1.167 84 F CA -0.788 57.232 58.000 0.033 0.000 0.970 84 F CB 1.178 40.193 39.000 0.025 0.000 1.234 84 F HN 0.058 nan 8.300 nan 0.000 0.453 85 N N 8.333 127.137 118.700 0.173 0.000 2.746 85 N HA 0.333 5.073 4.740 0.000 0.000 0.250 85 N C -2.579 172.988 175.510 0.095 0.000 1.146 85 N CA -1.064 52.083 53.050 0.162 0.000 0.828 85 N CB 1.606 40.136 38.487 0.071 0.000 1.158 85 N HN 0.447 nan 8.380 nan 0.000 0.519 86 P HA 0.318 nan 4.420 nan 0.000 0.333 86 P C 0.169 177.513 177.300 0.074 0.000 1.370 86 P CA 0.223 63.410 63.100 0.146 0.000 0.851 86 P CB 0.867 32.757 31.700 0.317 0.000 2.082 87 E N -2.468 117.766 120.200 0.056 0.000 2.541 87 E HA 0.383 4.733 4.350 0.000 0.000 0.219 87 E C 0.209 176.807 176.600 -0.004 0.000 0.922 87 E CA 0.119 56.528 56.400 0.016 0.000 1.095 87 E CB 0.024 29.726 29.700 0.003 0.000 1.112 87 E HN 0.633 nan 8.360 nan 0.000 0.516 88 G N 1.199 110.005 108.800 0.009 0.000 2.788 88 G HA2 -0.118 3.842 3.960 0.000 0.000 0.301 88 G HA3 -0.118 3.842 3.960 0.000 0.000 0.301 88 G C -0.761 174.120 174.900 -0.033 0.000 1.000 88 G CA 0.035 45.117 45.100 -0.029 0.000 1.267 88 G HN 0.196 nan 8.290 nan 0.000 0.578 89 D N -0.719 119.672 120.400 -0.014 0.000 2.714 89 D HA 0.334 4.974 4.640 0.000 0.000 0.136 89 D C 0.733 177.025 176.300 -0.014 0.000 1.483 89 D CA 1.519 55.511 54.000 -0.015 0.000 1.530 89 D CB 1.149 41.945 40.800 -0.006 0.000 1.795 89 D HN 0.591 nan 8.370 nan 0.000 0.226 90 T N -0.228 114.317 114.554 -0.015 0.000 2.686 90 T HA 0.409 4.759 4.350 0.000 0.000 0.308 90 T C -1.398 173.276 174.700 -0.043 0.000 1.667 90 T CA -0.697 61.382 62.100 -0.035 0.000 0.987 90 T CB 2.177 71.026 68.868 -0.031 0.000 1.652 90 T HN 0.075 nan 8.240 nan 0.000 0.496 91 V N -0.225 119.643 119.914 -0.077 0.000 2.524 91 V HA 0.926 5.046 4.120 0.000 0.000 0.297 91 V C -0.144 175.894 176.094 -0.094 0.000 1.035 91 V CA -0.308 61.950 62.300 -0.069 0.000 0.867 91 V CB 0.651 32.421 31.823 -0.087 0.000 1.004 91 V HN 1.264 nan 8.190 nan 0.000 0.426 92 T N 1.250 115.756 114.554 -0.080 0.000 2.572 92 T HA 0.517 4.867 4.350 0.000 0.000 0.244 92 T C 1.392 176.059 174.700 -0.056 0.000 0.860 92 T CA 0.215 62.265 62.100 -0.084 0.000 1.125 92 T CB 0.930 69.749 68.868 -0.081 0.000 1.491 92 T HN 1.379 nan 8.240 nan 0.000 0.532 93 V N 0.023 119.914 119.914 -0.040 0.000 2.343 93 V HA -0.097 4.023 4.120 0.000 0.000 0.247 93 V C 2.180 178.274 176.094 0.000 0.000 1.051 93 V CA 2.046 64.341 62.300 -0.007 0.000 1.036 93 V CB -1.554 30.267 31.823 -0.004 0.000 0.654 93 V HN 0.834 nan 8.190 nan 0.000 0.451 94 E N 0.306 120.495 120.200 -0.019 0.000 2.331 94 E HA -0.173 4.177 4.350 0.000 0.000 0.199 94 E C 2.046 178.621 176.600 -0.042 0.000 1.008 94 E CA 1.561 57.951 56.400 -0.016 0.000 0.843 94 E CB -0.382 29.306 29.700 -0.021 0.000 0.761 94 E HN 0.765 nan 8.360 nan 0.000 0.507 95 I N 0.081 120.587 120.570 -0.107 0.000 2.179 95 I HA -0.189 3.981 4.170 0.000 0.000 0.242 95 I C 0.033 175.952 176.117 -0.329 0.000 1.088 95 I CA 1.041 62.166 61.300 -0.291 0.000 1.357 95 I CB 0.333 38.093 38.000 -0.401 0.000 1.051 95 I HN -0.120 nan 8.210 nan 0.000 0.409 96 F N 1.029 120.986 119.950 0.012 0.000 2.603 96 F HA 0.494 5.021 4.527 0.000 0.000 0.317 96 F C -0.416 175.384 175.800 -0.000 0.000 1.066 96 F CA -1.172 56.830 58.000 0.004 0.000 0.941 96 F CB 1.340 40.343 39.000 0.006 0.000 1.291 96 F HN -0.145 nan 8.300 nan 0.000 0.472 97 K N -0.041 120.489 120.400 0.216 0.000 2.466 97 K HA 0.590 4.910 4.320 0.000 0.000 0.260 97 K C -3.345 173.285 176.600 0.050 0.000 1.011 97 K CA -2.194 54.154 56.287 0.101 0.000 0.871 97 K CB 0.942 33.486 32.500 0.074 0.000 1.404 97 K HN 0.102 nan 8.250 nan 0.000 0.450 98 P HA -0.137 nan 4.420 nan 0.000 0.255 98 P C 0.605 177.900 177.300 -0.008 0.000 1.123 98 P CA 2.524 65.629 63.100 0.009 0.000 0.766 98 P CB -0.416 31.290 31.700 0.009 0.000 0.705 99 G N 2.087 110.874 108.800 -0.020 0.000 2.176 99 G HA2 -0.214 3.746 3.960 0.000 0.000 0.232 99 G HA3 -0.214 3.746 3.960 0.000 0.000 0.232 99 G C -0.075 174.788 174.900 -0.062 0.000 0.986 99 G CA -0.439 44.641 45.100 -0.034 0.000 0.643 99 G HN 0.551 nan 8.290 nan 0.000 0.522 100 E N 0.791 120.938 120.200 -0.088 0.000 2.167 100 E HA 0.402 4.752 4.350 0.000 0.000 0.284 100 E C 0.401 176.902 176.600 -0.166 0.000 1.016 100 E CA -0.577 55.719 56.400 -0.172 0.000 0.817 100 E CB 0.945 30.463 29.700 -0.303 0.000 1.080 100 E HN 0.229 nan 8.360 nan 0.000 0.397 101 R N 2.103 122.510 120.500 -0.155 0.000 2.265 101 R HA 0.314 4.654 4.340 0.000 0.000 0.314 101 R C -0.176 176.048 176.300 -0.127 0.000 1.053 101 R CA -0.297 55.736 56.100 -0.112 0.000 0.931 101 R CB 0.909 31.161 30.300 -0.079 0.000 1.024 101 R HN 0.368 nan 8.270 nan 0.000 0.457 102 V N -0.695 119.173 119.914 -0.077 0.000 3.181 102 V HA 0.412 4.532 4.120 0.000 0.000 0.308 102 V C -0.148 175.941 176.094 -0.008 0.000 1.214 102 V CA -0.998 61.276 62.300 -0.044 0.000 1.053 102 V CB 2.135 33.952 31.823 -0.011 0.000 1.069 102 V HN 0.580 nan 8.190 nan 0.000 0.441 103 D N 0.659 121.066 120.400 0.011 0.000 2.006 103 D HA 0.498 5.138 4.640 0.000 0.000 0.304 103 D C -0.201 176.115 176.300 0.026 0.000 1.101 103 D CA 0.652 54.662 54.000 0.017 0.000 0.903 103 D CB 0.190 41.004 40.800 0.023 0.000 1.058 103 D HN 0.920 nan 8.370 nan 0.000 0.361 104 V N -0.791 119.143 119.914 0.034 0.000 2.627 104 V HA -0.049 4.071 4.120 0.000 0.000 0.382 104 V C -0.879 175.231 176.094 0.026 0.000 1.264 104 V CA -0.537 61.784 62.300 0.036 0.000 1.646 104 V CB 0.513 32.355 31.823 0.033 0.000 2.128 104 V HN 0.517 nan 8.190 nan 0.000 0.468 105 T N 4.034 118.605 114.554 0.028 0.000 2.925 105 T HA 0.908 5.258 4.350 0.000 0.000 0.285 105 T C 0.407 175.116 174.700 0.015 0.000 1.021 105 T CA 0.389 62.501 62.100 0.020 0.000 1.042 105 T CB 1.865 70.746 68.868 0.022 0.000 1.037 105 T HN 1.409 nan 8.240 nan 0.000 0.481 106 G N 0.627 109.431 108.800 0.007 0.000 2.871 106 G HA2 0.575 4.535 3.960 0.000 0.000 0.282 106 G HA3 0.575 4.535 3.960 0.000 0.000 0.282 106 G C -1.343 173.554 174.900 -0.004 0.000 1.212 106 G CA -0.662 44.440 45.100 0.003 0.000 0.812 106 G HN 0.648 nan 8.290 nan 0.000 0.547 107 T N 1.305 115.853 114.554 -0.010 0.000 2.842 107 T HA 0.593 4.943 4.350 0.000 0.000 0.308 107 T C 0.343 175.025 174.700 -0.030 0.000 1.041 107 T CA -0.321 61.769 62.100 -0.016 0.000 0.964 107 T CB 0.992 69.853 68.868 -0.012 0.000 0.972 107 T HN 0.840 nan 8.240 nan 0.000 0.460 108 S N 3.096 118.771 115.700 -0.042 0.000 2.624 108 S HA 0.518 4.988 4.470 0.000 0.000 0.263 108 S C -0.317 174.239 174.600 -0.073 0.000 1.287 108 S CA -1.033 57.126 58.200 -0.068 0.000 0.990 108 S CB 0.778 63.922 63.200 -0.094 0.000 0.950 108 S HN 0.611 nan 8.310 nan 0.000 0.561 109 K N 0.635 120.977 120.400 -0.097 0.000 2.358 109 K HA 0.501 4.821 4.320 0.000 0.000 0.260 109 K C 0.457 176.983 176.600 -0.123 0.000 0.956 109 K CA -0.560 55.674 56.287 -0.088 0.000 0.834 109 K CB 1.700 34.157 32.500 -0.072 0.000 1.102 109 K HN 0.788 nan 8.250 nan 0.000 0.431 110 G N 1.423 110.167 108.800 -0.095 0.000 2.664 110 G HA2 0.030 3.990 3.960 0.000 0.000 0.242 110 G HA3 0.030 3.990 3.960 0.000 0.000 0.242 110 G C 0.031 174.873 174.900 -0.096 0.000 1.225 110 G CA -0.352 44.690 45.100 -0.098 0.000 0.849 110 G HN 0.639 nan 8.290 nan 0.000 0.581 111 R N 0.373 120.822 120.500 -0.085 0.000 2.637 111 R HA 0.344 4.684 4.340 0.000 0.000 0.446 111 R C 0.941 177.211 176.300 -0.050 0.000 1.024 111 R CA 0.295 56.364 56.100 -0.052 0.000 1.080 111 R CB 0.431 30.717 30.300 -0.024 0.000 1.421 111 R HN 1.137 nan 8.270 nan 0.000 0.593 112 G N 1.359 110.084 108.800 -0.124 0.000 2.740 112 G HA2 -0.350 3.610 3.960 0.000 0.000 0.250 112 G HA3 -0.350 3.610 3.960 0.000 0.000 0.250 112 G C -0.300 174.452 174.900 -0.247 0.000 1.358 112 G CA -0.485 44.460 45.100 -0.258 0.000 0.897 112 G HN 0.383 nan 8.290 nan 0.000 0.567 113 F N 1.682 121.342 119.950 -0.483 0.000 2.519 113 F HA 0.467 4.994 4.527 0.000 0.000 0.375 113 F C 0.934 176.690 175.800 -0.073 0.000 1.084 113 F CA -0.234 57.664 58.000 -0.171 0.000 1.147 113 F CB -0.165 38.836 39.000 0.002 0.000 1.088 113 F HN 0.827 nan 8.300 nan 0.000 0.555 114 A N 4.848 127.770 122.820 0.171 0.000 2.311 114 A HA 0.729 5.049 4.320 0.000 0.000 0.334 114 A C -0.108 177.366 177.584 -0.184 0.000 1.139 114 A CA -0.243 51.760 52.037 -0.058 0.000 0.830 114 A CB 1.120 20.121 19.000 0.003 0.000 1.234 114 A HN 0.858 nan 8.150 nan 0.000 0.483 115 G N -0.477 108.199 108.800 -0.206 0.000 2.412 115 G HA2 0.499 4.459 3.960 0.000 0.000 0.318 115 G HA3 0.499 4.459 3.960 0.000 0.000 0.318 115 G C 0.109 174.899 174.900 -0.183 0.000 1.146 115 G CA -0.292 44.680 45.100 -0.214 0.000 0.882 115 G HN 0.941 nan 8.290 nan 0.000 0.501 116 V N 3.388 123.191 119.914 -0.185 0.000 3.681 116 V HA 0.084 4.204 4.120 0.000 0.000 0.298 116 V C 1.673 177.714 176.094 -0.088 0.000 1.097 116 V CA 0.590 62.788 62.300 -0.171 0.000 1.125 116 V CB 0.898 32.435 31.823 -0.477 0.000 1.140 116 V HN 0.988 nan 8.190 nan 0.000 0.476 117 M N 0.071 119.696 119.600 0.042 0.000 2.871 117 M HA -0.222 4.258 4.480 0.000 0.000 0.174 117 M C 0.718 177.025 176.300 0.011 0.000 0.655 117 M CA 2.200 57.557 55.300 0.094 0.000 0.654 117 M CB -1.285 31.366 32.600 0.086 0.000 2.369 117 M HN 0.844 nan 8.290 nan 0.000 0.306 118 K N -1.595 118.760 120.400 -0.074 0.000 2.645 118 K HA 0.285 4.605 4.320 0.000 0.000 0.203 118 K C 1.286 177.651 176.600 -0.391 0.000 1.653 118 K CA 0.530 56.742 56.287 -0.124 0.000 1.138 118 K CB -0.089 32.368 32.500 -0.071 0.000 1.515 118 K HN 0.153 nan 8.250 nan 0.000 0.592 119 R N -0.553 119.659 120.500 -0.479 0.000 2.057 119 R HA 0.023 4.363 4.340 0.000 0.000 0.229 119 R C 0.764 176.414 176.300 -1.085 0.000 1.136 119 R CA 1.894 57.420 56.100 -0.958 0.000 0.952 119 R CB -0.171 29.723 30.300 -0.678 0.000 0.848 119 R HN 0.289 nan 8.270 nan 0.000 0.430 120 W N -1.043 120.115 121.300 -0.237 0.000 2.942 120 W HA 0.364 5.024 4.660 0.000 0.000 0.260 120 W C 0.074 176.596 176.519 0.004 0.000 1.101 120 W CA -0.365 56.928 57.345 -0.087 0.000 1.436 120 W CB 0.414 29.878 29.460 0.006 0.000 0.883 120 W HN 0.087 nan 8.180 nan 0.000 0.646 121 N N 0.061 118.896 118.700 0.225 0.000 3.506 121 N HA -0.177 4.563 4.740 0.000 0.000 0.257 121 N C -0.328 175.356 175.510 0.290 0.000 1.059 121 N CA 0.199 53.361 53.050 0.188 0.000 0.672 121 N CB -1.651 36.913 38.487 0.127 0.000 1.178 121 N HN -0.097 nan 8.380 nan 0.000 0.593 122 F N 0.984 120.970 119.950 0.060 0.000 2.053 122 F HA 0.419 4.946 4.527 0.000 0.000 0.288 122 F C 2.037 177.845 175.800 0.013 0.000 1.333 122 F CA 2.081 60.101 58.000 0.034 0.000 1.130 122 F CB -0.453 38.565 39.000 0.031 0.000 0.956 122 F HN 0.390 nan 8.300 nan 0.000 0.503 123 A N -1.762 121.205 122.820 0.245 0.000 1.696 123 A HA 0.518 4.838 4.320 0.000 0.000 0.184 123 A C 0.568 178.205 177.584 0.089 0.000 1.658 123 A CA 0.593 52.689 52.037 0.097 0.000 1.194 123 A CB -0.377 18.637 19.000 0.023 0.000 1.036 123 A HN 1.426 nan 8.150 nan 0.000 0.579 124 G N -0.548 108.316 108.800 0.106 0.000 3.172 124 G HA2 0.426 4.386 3.960 0.000 0.000 0.686 124 G HA3 0.426 4.386 3.960 0.000 0.000 0.686 124 G C 0.609 175.537 174.900 0.046 0.000 1.009 124 G CA 0.054 45.194 45.100 0.067 0.000 0.787 124 G HN 1.578 nan 8.290 nan 0.000 0.559 125 G N 3.070 111.903 108.800 0.055 0.000 2.393 125 G HA2 0.662 4.622 3.960 0.000 0.000 0.268 125 G HA3 0.662 4.622 3.960 0.000 0.000 0.268 125 G C 0.005 174.926 174.900 0.036 0.000 1.472 125 G CA 0.526 45.655 45.100 0.048 0.000 1.059 125 G HN 0.856 nan 8.290 nan 0.000 0.555 126 P HA 0.312 nan 4.420 nan 0.000 0.331 126 P C -0.604 176.712 177.300 0.026 0.000 1.426 126 P CA 0.288 63.393 63.100 0.009 0.000 0.880 126 P CB 0.835 32.526 31.700 -0.015 0.000 2.175 127 D N -2.748 117.688 120.400 0.060 0.000 3.048 127 D HA 0.217 4.857 4.640 0.000 0.000 0.290 127 D C -0.869 175.419 176.300 -0.020 0.000 1.667 127 D CA 0.161 54.116 54.000 -0.074 0.000 0.835 127 D CB -0.504 40.275 40.800 -0.035 0.000 1.438 127 D HN 0.287 nan 8.370 nan 0.000 0.463 128 S N 0.381 116.161 115.700 0.133 0.000 3.891 128 S HA -0.089 4.381 4.470 0.000 0.000 0.444 128 S C -0.537 174.123 174.600 0.101 0.000 0.621 128 S CA -0.352 57.938 58.200 0.150 0.000 1.104 128 S CB -1.675 61.583 63.200 0.097 0.000 0.565 128 S HN 0.397 nan 8.310 nan 0.000 0.814 129 H N 0.367 119.502 119.070 0.108 0.000 3.182 129 H HA 0.400 4.956 4.556 0.000 0.000 0.254 129 H C 0.931 176.306 175.328 0.078 0.000 1.197 129 H CA 0.196 56.291 56.048 0.078 0.000 1.061 129 H CB 1.355 31.147 29.762 0.049 0.000 1.722 129 H HN 0.683 nan 8.280 nan 0.000 0.662 130 G N 0.051 108.971 108.800 0.200 0.000 2.827 130 G HA2 0.384 4.344 3.960 0.000 0.000 0.202 130 G HA3 0.384 4.344 3.960 0.000 0.000 0.202 130 G C -0.690 174.304 174.900 0.156 0.000 1.185 130 G CA 0.104 45.288 45.100 0.140 0.000 0.920 130 G HN 0.076 nan 8.290 nan 0.000 0.550 131 A N -0.554 122.330 122.820 0.108 0.000 2.579 131 A HA 0.573 4.893 4.320 0.000 0.000 0.273 131 A C 0.929 178.601 177.584 0.146 0.000 1.363 131 A CA 0.846 52.945 52.037 0.104 0.000 0.953 131 A CB -1.225 17.805 19.000 0.051 0.000 1.034 131 A HN 0.895 nan 8.150 nan 0.000 0.536 132 H N -0.066 118.992 119.070 -0.019 0.000 1.452 132 H HA -0.345 4.211 4.556 0.000 0.000 0.090 132 H C 1.629 176.796 175.328 -0.268 0.000 0.968 132 H CA 2.089 58.062 56.048 -0.124 0.000 1.901 132 H CB -0.361 29.462 29.762 0.102 0.000 2.257 132 H HN 0.464 nan 8.280 nan 0.000 0.961 133 K N -2.753 117.662 120.400 0.024 0.000 11.019 133 K HA -0.244 4.076 4.320 0.000 0.000 0.526 133 K C 0.594 177.172 176.600 -0.036 0.000 0.390 133 K CA 2.249 58.535 56.287 -0.001 0.000 1.933 133 K CB -2.007 30.489 32.500 -0.007 0.000 0.774 133 K HN 0.560 nan 8.250 nan 0.000 1.230 134 I N 0.828 121.323 120.570 -0.125 0.000 2.377 134 I HA 0.340 4.510 4.170 0.000 0.000 0.282 134 I C 0.910 176.933 176.117 -0.157 0.000 1.091 134 I CA -0.211 61.078 61.300 -0.019 0.000 1.207 134 I CB 0.788 38.825 38.000 0.063 0.000 1.429 134 I HN 0.209 nan 8.210 nan 0.000 0.491 135 H N 3.932 122.995 119.070 -0.012 0.000 2.592 135 H HA 0.344 4.900 4.556 0.000 0.000 0.265 135 H C 0.910 176.197 175.328 -0.068 0.000 0.955 135 H CA 0.472 56.483 56.048 -0.062 0.000 1.175 135 H CB 0.814 30.512 29.762 -0.107 0.000 1.433 135 H HN 0.559 nan 8.280 nan 0.000 0.537 136 R N -0.126 120.361 120.500 -0.022 0.000 2.526 136 R HA 0.082 4.422 4.340 0.000 0.000 0.346 136 R C -0.350 175.856 176.300 -0.157 0.000 0.926 136 R CA -0.178 55.863 56.100 -0.098 0.000 1.147 136 R CB 1.078 31.285 30.300 -0.156 0.000 1.629 136 R HN 0.187 nan 8.270 nan 0.000 0.516 137 H N 1.777 120.850 119.070 0.005 0.000 2.551 137 H HA 0.147 4.703 4.556 0.000 0.000 0.358 137 H C -1.352 174.004 175.328 0.047 0.000 1.151 137 H CA -1.182 54.864 56.048 -0.003 0.000 1.374 137 H CB 1.370 31.125 29.762 -0.011 0.000 1.473 137 H HN -0.036 nan 8.280 nan 0.000 0.574 138 P HA 0.074 nan 4.420 nan 0.000 0.245 138 P C 1.087 178.487 177.300 0.167 0.000 1.203 138 P CA 0.957 64.224 63.100 0.277 0.000 0.792 138 P CB 0.862 32.811 31.700 0.414 0.000 0.997 139 G N 0.862 109.733 108.800 0.119 0.000 3.581 139 G HA2 -0.325 3.635 3.960 0.000 0.000 0.336 139 G HA3 -0.325 3.635 3.960 0.000 0.000 0.336 139 G C 0.360 175.275 174.900 0.025 0.000 1.259 139 G CA 0.645 45.765 45.100 0.035 0.000 1.001 139 G HN 0.652 nan 8.290 nan 0.000 0.662 140 S N 0.870 116.588 115.700 0.029 0.000 2.617 140 S HA 0.677 5.147 4.470 0.000 0.000 0.283 140 S C 1.125 175.742 174.600 0.028 0.000 1.189 140 S CA 0.033 58.243 58.200 0.017 0.000 1.036 140 S CB 1.104 64.306 63.200 0.004 0.000 1.014 140 S HN 1.253 nan 8.310 nan 0.000 0.522 141 I N 0.697 121.271 120.570 0.006 0.000 5.157 141 I HA 0.351 4.521 4.170 0.000 0.000 0.350 141 I C 0.810 176.898 176.117 -0.049 0.000 1.233 141 I CA -0.024 61.265 61.300 -0.018 0.000 1.476 141 I CB -0.704 37.292 38.000 -0.008 0.000 1.619 141 I HN 0.641 nan 8.210 nan 0.000 0.557 142 G N 3.048 111.834 108.800 -0.023 0.000 2.546 142 G HA2 0.161 4.121 3.960 0.000 0.000 0.320 142 G HA3 0.161 4.121 3.960 0.000 0.000 0.320 142 G C -0.142 174.765 174.900 0.012 0.000 0.984 142 G CA -0.244 44.854 45.100 -0.003 0.000 1.183 142 G HN 0.333 nan 8.290 nan 0.000 0.443 143 N N 2.460 121.174 118.700 0.022 0.000 2.257 143 N HA -0.086 4.654 4.740 0.000 0.000 0.289 143 N C 1.844 177.367 175.510 0.022 0.000 1.348 143 N CA 0.363 53.427 53.050 0.023 0.000 1.054 143 N CB 0.044 38.554 38.487 0.039 0.000 1.478 143 N HN 0.804 nan 8.380 nan 0.000 0.486 144 R N 1.467 121.975 120.500 0.012 0.000 3.165 144 R HA -0.353 3.987 4.340 0.000 0.000 0.684 144 R C 0.780 177.088 176.300 0.013 0.000 0.241 144 R CA 0.966 57.072 56.100 0.010 0.000 2.095 144 R CB -0.680 29.623 30.300 0.006 0.000 0.706 144 R HN 0.259 nan 8.270 nan 0.000 0.673 145 K N 0.816 121.222 120.400 0.010 0.000 2.211 145 K HA -0.063 4.257 4.320 0.000 0.000 0.204 145 K C 0.545 177.153 176.600 0.012 0.000 1.047 145 K CA 1.873 58.166 56.287 0.010 0.000 0.935 145 K CB -0.448 32.056 32.500 0.006 0.000 0.728 145 K HN 0.756 nan 8.250 nan 0.000 0.452 146 T N -0.416 114.146 114.554 0.014 0.000 2.812 146 T HA 0.297 4.647 4.350 0.000 0.000 0.282 146 T C -2.046 172.669 174.700 0.025 0.000 0.990 146 T CA -1.754 60.355 62.100 0.015 0.000 0.960 146 T CB 2.281 71.154 68.868 0.008 0.000 0.948 146 T HN -0.128 nan 8.240 nan 0.000 0.438 147 P HA 0.149 nan 4.420 nan 0.000 0.242 147 P C 1.305 178.617 177.300 0.019 0.000 1.197 147 P CA 0.835 63.944 63.100 0.014 0.000 0.765 147 P CB -0.317 31.383 31.700 0.001 0.000 0.936 148 G N 1.170 109.987 108.800 0.028 0.000 3.757 148 G HA2 -0.341 3.619 3.960 0.000 0.000 0.215 148 G HA3 -0.341 3.619 3.960 0.000 0.000 0.215 148 G C 0.788 175.708 174.900 0.034 0.000 1.411 148 G CA 0.342 45.458 45.100 0.025 0.000 0.896 148 G HN 0.645 nan 8.290 nan 0.000 0.581 149 R N 0.186 120.708 120.500 0.037 0.000 3.380 149 R HA 0.489 4.829 4.340 0.000 0.000 0.179 149 R C -0.257 176.089 176.300 0.075 0.000 0.819 149 R CA 0.667 56.794 56.100 0.045 0.000 1.282 149 R CB -0.136 30.186 30.300 0.037 0.000 0.641 149 R HN 0.706 nan 8.270 nan 0.000 0.478 150 V N 0.548 120.518 119.914 0.094 0.000 2.559 150 V HA 0.139 4.259 4.120 0.000 0.000 0.289 150 V C -1.428 174.786 176.094 0.200 0.000 1.036 150 V CA -0.947 61.433 62.300 0.133 0.000 0.887 150 V CB 0.859 32.718 31.823 0.059 0.000 1.022 150 V HN 0.588 nan 8.190 nan 0.000 0.442 151 Y N 4.253 124.541 120.300 -0.019 0.000 2.668 151 Y HA -0.261 4.289 4.550 0.000 0.000 0.406 151 Y C 1.735 177.624 175.900 -0.017 0.000 1.031 151 Y CA 0.986 59.073 58.100 -0.022 0.000 1.524 151 Y CB -0.068 38.371 38.460 -0.035 0.000 1.020 151 Y HN 0.826 nan 8.280 nan 0.000 0.492 152 K N 2.386 122.837 120.400 0.085 0.000 2.942 152 K HA 0.220 4.540 4.320 0.000 0.000 0.249 152 K C 0.710 177.343 176.600 0.055 0.000 0.911 152 K CA 0.802 57.119 56.287 0.051 0.000 1.100 152 K CB -0.443 32.066 32.500 0.015 0.000 0.952 152 K HN 0.827 nan 8.250 nan 0.000 0.467 153 G N 1.459 110.311 108.800 0.088 0.000 4.152 153 G HA2 -0.040 3.920 3.960 0.000 0.000 0.232 153 G HA3 -0.040 3.920 3.960 0.000 0.000 0.232 153 G C -1.057 173.894 174.900 0.085 0.000 3.663 153 G CA -0.769 44.375 45.100 0.074 0.000 0.661 153 G HN 0.265 nan 8.290 nan 0.000 0.251 154 K N 0.959 121.396 120.400 0.063 0.000 2.211 154 K HA 0.765 5.085 4.320 0.000 0.000 0.237 154 K C 0.620 177.121 176.600 -0.164 0.000 1.002 154 K CA -0.710 55.552 56.287 -0.042 0.000 0.885 154 K CB 0.923 33.359 32.500 -0.107 0.000 1.136 154 K HN 0.102 nan 8.250 nan 0.000 0.448 155 K N 1.304 121.443 120.400 -0.436 0.000 2.286 155 K HA 0.271 4.591 4.320 0.000 0.000 0.256 155 K C -0.274 175.983 176.600 -0.571 0.000 0.999 155 K CA -0.225 55.474 56.287 -0.980 0.000 0.908 155 K CB 0.257 31.589 32.500 -1.947 0.000 0.981 155 K HN 0.404 nan 8.250 nan 0.000 0.500 156 M N 0.344 119.834 119.600 -0.184 0.000 2.738 156 M HA 0.092 4.572 4.480 0.000 0.000 0.260 156 M C -1.673 175.041 176.300 0.690 0.000 0.899 156 M CA -0.695 54.738 55.300 0.223 0.000 0.838 156 M CB 1.280 33.938 32.600 0.097 0.000 1.755 156 M HN 0.835 nan 8.290 nan 0.000 0.584 157 A N 2.019 125.159 122.820 0.533 0.000 2.615 157 A HA 0.432 4.752 4.320 0.000 0.000 0.240 157 A C 0.673 178.617 177.584 0.601 0.000 1.003 157 A CA 1.499 53.774 52.037 0.397 0.000 0.778 157 A CB -0.613 18.492 19.000 0.175 0.000 0.907 157 A HN 1.336 nan 8.150 nan 0.000 0.507 158 G N 0.211 109.298 108.800 0.478 0.000 2.706 158 G HA2 0.465 4.425 3.960 0.000 0.000 0.307 158 G HA3 0.465 4.425 3.960 0.000 0.000 0.307 158 G C -0.847 174.307 174.900 0.424 0.000 1.307 158 G CA -0.686 44.642 45.100 0.381 0.000 0.790 158 G HN 0.685 nan 8.290 nan 0.000 0.503 159 H N 0.160 119.270 119.070 0.067 0.000 3.319 159 H HA 0.155 4.711 4.556 0.000 0.000 0.213 159 H C 0.061 175.455 175.328 0.111 0.000 1.782 159 H CA -0.278 55.821 56.048 0.084 0.000 1.339 159 H CB -1.163 28.594 29.762 -0.007 0.000 1.651 159 H HN 0.381 nan 8.280 nan 0.000 0.622 160 Y N 0.908 121.218 120.300 0.017 0.000 2.944 160 Y HA 0.030 4.580 4.550 0.000 0.000 0.340 160 Y C 1.244 177.114 175.900 -0.050 0.000 1.275 160 Y CA 0.868 58.925 58.100 -0.072 0.000 1.590 160 Y CB -0.019 38.367 38.460 -0.123 0.000 1.218 160 Y HN 0.755 nan 8.280 nan 0.000 0.576 161 G N 2.980 111.667 108.800 -0.188 0.000 2.603 161 G HA2 0.322 4.282 3.960 0.000 0.000 0.686 161 G HA3 0.322 4.282 3.960 0.000 0.000 0.686 161 G C -0.413 174.432 174.900 -0.092 0.000 1.286 161 G CA -0.615 44.339 45.100 -0.244 0.000 0.871 161 G HN 2.061 nan 8.290 nan 0.000 0.568 162 A N -0.174 122.592 122.820 -0.090 0.000 2.089 162 A HA 0.488 4.808 4.320 0.000 0.000 0.260 162 A C 0.417 177.984 177.584 -0.028 0.000 1.378 162 A CA 2.677 54.688 52.037 -0.043 0.000 0.714 162 A CB -1.626 17.366 19.000 -0.013 0.000 1.180 162 A HN 2.830 nan 8.150 nan 0.000 0.304 163 E N -0.134 120.046 120.200 -0.033 0.000 2.368 163 E HA 0.476 4.826 4.350 0.000 0.000 0.267 163 E C -0.364 176.226 176.600 -0.017 0.000 1.216 163 E CA -1.263 55.126 56.400 -0.018 0.000 0.891 163 E CB 0.455 30.148 29.700 -0.011 0.000 1.524 163 E HN 0.562 nan 8.360 nan 0.000 0.445 164 R N 0.414 120.910 120.500 -0.006 0.000 2.623 164 R HA 0.368 4.708 4.340 0.000 0.000 0.271 164 R C -0.534 175.763 176.300 -0.005 0.000 1.043 164 R CA 0.071 56.171 56.100 -0.002 0.000 1.083 164 R CB 0.835 31.140 30.300 0.007 0.000 0.974 164 R HN 0.297 nan 8.270 nan 0.000 0.436 165 V N 1.992 121.903 119.914 -0.004 0.000 2.864 165 V HA 0.401 4.521 4.120 0.000 0.000 0.314 165 V C -0.187 175.909 176.094 0.004 0.000 1.073 165 V CA -0.614 61.682 62.300 -0.006 0.000 0.956 165 V CB 2.557 34.371 31.823 -0.015 0.000 1.023 165 V HN 0.816 nan 8.190 nan 0.000 0.435 166 T N 2.494 117.052 114.554 0.006 0.000 2.893 166 T HA 0.741 5.091 4.350 0.000 0.000 0.291 166 T C -1.155 173.550 174.700 0.009 0.000 1.028 166 T CA -0.572 61.535 62.100 0.011 0.000 0.995 166 T CB 1.915 70.793 68.868 0.016 0.000 1.051 166 T HN 0.645 nan 8.240 nan 0.000 0.470 167 V N 3.354 123.274 119.914 0.011 0.000 2.924 167 V HA 0.663 4.783 4.120 0.000 0.000 0.300 167 V C -1.856 174.244 176.094 0.009 0.000 1.227 167 V CA -0.790 61.515 62.300 0.008 0.000 0.954 167 V CB 1.999 33.825 31.823 0.005 0.000 1.055 167 V HN 0.930 nan 8.190 nan 0.000 0.429 168 M N 4.636 124.240 119.600 0.006 0.000 2.456 168 M HA 0.603 5.083 4.480 0.000 0.000 0.324 168 M C -0.464 175.834 176.300 -0.003 0.000 1.124 168 M CA -0.611 54.691 55.300 0.003 0.000 0.959 168 M CB 1.957 34.560 32.600 0.005 0.000 1.692 168 M HN 0.865 nan 8.290 nan 0.000 0.444 169 N N 2.133 120.827 118.700 -0.009 0.000 2.424 169 N HA -0.150 4.590 4.740 0.000 0.000 0.295 169 N C -2.188 173.309 175.510 -0.020 0.000 1.468 169 N CA 0.513 53.550 53.050 -0.020 0.000 0.651 169 N CB -0.826 37.648 38.487 -0.021 0.000 0.969 169 N HN 0.423 nan 8.380 nan 0.000 0.482 170 L N 0.967 122.174 121.223 -0.026 0.000 2.505 170 L HA 0.307 4.647 4.340 0.000 0.000 0.266 170 L C 0.051 176.901 176.870 -0.033 0.000 0.954 170 L CA -0.683 54.143 54.840 -0.023 0.000 0.852 170 L CB 1.794 43.845 42.059 -0.013 0.000 1.282 170 L HN 0.464 nan 8.230 nan 0.000 0.403 171 E N 2.571 122.751 120.200 -0.033 0.000 2.316 171 E HA 0.459 4.809 4.350 0.000 0.000 0.275 171 E C -0.246 176.337 176.600 -0.028 0.000 1.029 171 E CA -0.756 55.621 56.400 -0.039 0.000 0.871 171 E CB 1.257 30.936 29.700 -0.035 0.000 1.022 171 E HN 0.223 nan 8.360 nan 0.000 0.418 172 V N 2.700 122.597 119.914 -0.029 0.000 3.697 172 V HA 0.022 4.142 4.120 0.000 0.000 0.285 172 V C 1.090 177.177 176.094 -0.011 0.000 1.041 172 V CA 0.317 62.611 62.300 -0.009 0.000 1.045 172 V CB 1.112 32.940 31.823 0.008 0.000 1.227 172 V HN 0.853 nan 8.190 nan 0.000 0.448 173 V N -3.518 116.393 119.914 -0.005 0.000 3.605 173 V HA 0.439 4.559 4.120 0.000 0.000 0.262 173 V C -0.314 175.778 176.094 -0.003 0.000 1.741 173 V CA -0.047 62.248 62.300 -0.008 0.000 1.097 173 V CB 0.124 31.935 31.823 -0.020 0.000 0.934 173 V HN 0.847 nan 8.190 nan 0.000 0.373 174 D N -0.077 120.324 120.400 0.003 0.000 2.745 174 D HA 0.355 4.995 4.640 0.000 0.000 0.221 174 D C -1.618 174.688 176.300 0.010 0.000 1.237 174 D CA -0.030 53.973 54.000 0.005 0.000 0.781 174 D CB 3.398 44.196 40.800 -0.003 0.000 1.575 174 D HN 0.057 nan 8.370 nan 0.000 0.482 175 V N 3.388 123.309 119.914 0.012 0.000 2.481 175 V HA 0.571 4.691 4.120 0.000 0.000 0.286 175 V C -0.623 175.474 176.094 0.005 0.000 1.042 175 V CA -0.207 62.100 62.300 0.012 0.000 0.928 175 V CB 1.158 32.990 31.823 0.015 0.000 0.986 175 V HN 0.372 nan 8.190 nan 0.000 0.462 176 I N 9.669 130.240 120.570 0.000 0.000 2.437 176 I HA 0.455 4.625 4.170 0.000 0.000 0.279 176 I C -1.652 174.462 176.117 -0.006 0.000 1.028 176 I CA -1.794 59.504 61.300 -0.003 0.000 1.142 176 I CB 1.596 39.593 38.000 -0.006 0.000 1.266 176 I HN 0.523 nan 8.210 nan 0.000 0.461 177 P HA -0.083 nan 4.420 nan 0.000 0.197 177 P C 1.115 178.411 177.300 -0.006 0.000 1.043 177 P CA 0.797 63.894 63.100 -0.005 0.000 0.815 177 P CB 0.450 32.150 31.700 -0.001 0.000 0.666 178 E N 0.334 120.532 120.200 -0.002 0.000 3.220 178 E HA -0.307 4.043 4.350 0.000 0.000 0.340 178 E C 1.491 178.090 176.600 -0.002 0.000 1.110 178 E CA 2.611 59.011 56.400 -0.000 0.000 1.358 178 E CB -1.596 28.105 29.700 0.002 0.000 1.382 178 E HN 0.230 nan 8.360 nan 0.000 0.404 179 E N 0.881 121.079 120.200 -0.003 0.000 2.465 179 E HA 0.144 4.495 4.350 0.000 0.000 0.191 179 E C -0.829 175.761 176.600 -0.017 0.000 1.053 179 E CA 0.540 56.938 56.400 -0.003 0.000 0.869 179 E CB -0.038 29.664 29.700 0.003 0.000 0.977 179 E HN 0.417 nan 8.360 nan 0.000 0.483 180 N N 0.953 119.639 118.700 -0.022 0.000 2.385 180 N HA -0.149 4.591 4.740 0.000 0.000 0.290 180 N C -1.372 174.113 175.510 -0.040 0.000 1.440 180 N CA 0.662 53.690 53.050 -0.037 0.000 0.633 180 N CB -0.588 37.863 38.487 -0.060 0.000 0.927 180 N HN 0.069 nan 8.380 nan 0.000 0.496 181 L N 0.917 122.124 121.223 -0.028 0.000 2.403 181 L HA 0.663 5.003 4.340 0.000 0.000 0.253 181 L C 0.182 177.043 176.870 -0.015 0.000 1.045 181 L CA -0.597 54.229 54.840 -0.023 0.000 0.845 181 L CB 1.355 43.405 42.059 -0.015 0.000 1.447 181 L HN 0.450 nan 8.230 nan 0.000 0.411 182 L N 0.516 121.733 121.223 -0.010 0.000 2.461 182 L HA 0.810 5.150 4.340 0.000 0.000 0.242 182 L C -1.774 175.096 176.870 0.001 0.000 1.143 182 L CA -0.457 54.383 54.840 0.001 0.000 0.984 182 L CB 2.067 44.133 42.059 0.011 0.000 1.573 182 L HN 0.510 nan 8.230 nan 0.000 0.404 183 L N -1.247 119.980 121.223 0.006 0.000 2.479 183 L HA 0.996 5.336 4.340 0.000 0.000 0.255 183 L C -0.964 175.910 176.870 0.007 0.000 1.026 183 L CA -0.856 53.984 54.840 0.000 0.000 0.842 183 L CB 0.876 42.929 42.059 -0.011 0.000 1.444 183 L HN 0.350 nan 8.230 nan 0.000 0.409 184 V N -1.596 118.318 119.914 -0.001 0.000 3.189 184 V HA 0.681 4.801 4.120 0.000 0.000 0.312 184 V C -0.083 176.005 176.094 -0.011 0.000 1.452 184 V CA -0.552 61.748 62.300 0.000 0.000 1.006 184 V CB 1.321 33.150 31.823 0.009 0.000 1.083 184 V HN 1.030 nan 8.190 nan 0.000 0.481 185 K N 0.509 120.902 120.400 -0.011 0.000 2.918 185 K HA 0.712 5.032 4.320 0.000 0.000 0.318 185 K C -0.077 176.515 176.600 -0.014 0.000 0.995 185 K CA 0.448 56.725 56.287 -0.016 0.000 1.187 185 K CB 0.314 32.805 32.500 -0.015 0.000 1.413 185 K HN 1.151 nan 8.250 nan 0.000 0.556 186 G N -1.125 107.667 108.800 -0.014 0.000 2.684 186 G HA2 0.646 4.606 3.960 0.000 0.000 0.289 186 G HA3 0.646 4.606 3.960 0.000 0.000 0.289 186 G C -1.751 173.143 174.900 -0.011 0.000 1.416 186 G CA -0.039 45.053 45.100 -0.013 0.000 1.235 186 G HN 0.775 nan 8.290 nan 0.000 0.576 187 A N 0.758 123.572 122.820 -0.010 0.000 1.818 187 A HA 0.707 5.027 4.320 0.000 0.000 0.267 187 A C -0.968 176.610 177.584 -0.010 0.000 0.972 187 A CA 0.206 52.237 52.037 -0.010 0.000 0.890 187 A CB 0.430 19.426 19.000 -0.007 0.000 0.973 187 A HN 2.251 nan 8.150 nan 0.000 0.332 188 V N 3.530 123.435 119.914 -0.015 0.000 2.845 188 V HA 0.431 4.551 4.120 0.000 0.000 0.267 188 V C -1.825 174.255 176.094 -0.023 0.000 1.866 188 V CA -0.269 62.020 62.300 -0.019 0.000 0.887 188 V CB 1.534 33.349 31.823 -0.013 0.000 1.379 188 V HN 1.085 nan 8.190 nan 0.000 0.420 189 P HA 0.208 nan 4.420 nan 0.000 0.231 189 P C 0.675 177.960 177.300 -0.025 0.000 1.257 189 P CA 1.079 64.159 63.100 -0.034 0.000 0.656 189 P CB -0.463 31.209 31.700 -0.048 0.000 0.993 190 G N 2.346 111.132 108.800 -0.025 0.000 2.479 190 G HA2 -0.109 3.851 3.960 0.000 0.000 0.200 190 G HA3 -0.109 3.851 3.960 0.000 0.000 0.200 190 G C -2.102 172.790 174.900 -0.014 0.000 0.183 190 G CA -0.220 44.870 45.100 -0.017 0.000 1.081 190 G HN 0.519 nan 8.290 nan 0.000 0.495 191 P HA 0.163 nan 4.420 nan 0.000 0.256 191 P C 0.382 177.678 177.300 -0.007 0.000 1.689 191 P CA -0.335 62.759 63.100 -0.011 0.000 1.124 191 P CB -0.008 31.685 31.700 -0.012 0.000 1.766 192 N N 3.067 121.764 118.700 -0.005 0.000 2.607 192 N HA -0.234 4.506 4.740 0.000 0.000 0.285 192 N C 0.624 176.134 175.510 0.001 0.000 1.151 192 N CA 0.709 53.758 53.050 -0.002 0.000 0.749 192 N CB -0.990 37.495 38.487 -0.003 0.000 0.923 192 N HN 0.701 nan 8.380 nan 0.000 0.552 193 G N 0.453 109.255 108.800 0.004 0.000 3.254 193 G HA2 -0.016 3.944 3.960 0.000 0.000 0.219 193 G HA3 -0.016 3.944 3.960 0.000 0.000 0.219 193 G C 0.185 175.091 174.900 0.009 0.000 0.964 193 G CA -0.079 45.026 45.100 0.008 0.000 0.823 193 G HN 0.748 nan 8.290 nan 0.000 0.579 194 G N 1.704 110.507 108.800 0.004 0.000 2.338 194 G HA2 0.674 4.634 3.960 0.000 0.000 0.295 194 G HA3 0.674 4.634 3.960 0.000 0.000 0.295 194 G C 0.701 175.604 174.900 0.006 0.000 1.132 194 G CA 0.054 45.156 45.100 0.003 0.000 0.922 194 G HN 1.159 nan 8.290 nan 0.000 0.427 195 L N 2.694 123.924 121.223 0.012 0.000 2.428 195 L HA 0.671 5.011 4.340 0.000 0.000 0.266 195 L C 0.383 177.260 176.870 0.011 0.000 1.269 195 L CA -0.334 54.516 54.840 0.015 0.000 0.821 195 L CB -0.230 41.842 42.059 0.022 0.000 1.095 195 L HN 0.510 nan 8.230 nan 0.000 0.559 196 V N -0.294 119.628 119.914 0.013 0.000 3.265 196 V HA 0.482 4.602 4.120 0.000 0.000 0.275 196 V C -1.716 174.389 176.094 0.018 0.000 1.684 196 V CA -0.449 61.859 62.300 0.013 0.000 1.032 196 V CB 2.070 33.900 31.823 0.011 0.000 1.250 196 V HN 1.163 nan 8.190 nan 0.000 0.468 197 I N 3.062 123.646 120.570 0.023 0.000 2.465 197 I HA 0.756 4.926 4.170 0.000 0.000 0.291 197 I C -0.641 175.502 176.117 0.043 0.000 1.014 197 I CA -0.558 60.760 61.300 0.030 0.000 1.093 197 I CB 1.467 39.486 38.000 0.031 0.000 1.267 197 I HN 0.339 nan 8.210 nan 0.000 0.431 198 V N 7.273 127.220 119.914 0.056 0.000 2.649 198 V HA 0.443 4.563 4.120 0.000 0.000 0.292 198 V C 0.974 177.134 176.094 0.111 0.000 1.055 198 V CA -0.370 61.980 62.300 0.084 0.000 1.023 198 V CB 1.240 33.125 31.823 0.104 0.000 0.992 198 V HN 0.898 nan 8.190 nan 0.000 0.480 199 R N 1.596 122.167 120.500 0.118 0.000 2.138 199 R HA 0.565 4.905 4.340 0.000 0.000 0.129 199 R C -0.449 175.964 176.300 0.188 0.000 1.410 199 R CA -0.512 55.664 56.100 0.128 0.000 1.523 199 R CB 0.664 31.014 30.300 0.083 0.000 1.468 199 R HN 0.869 nan 8.270 nan 0.000 0.550 200 E N -0.664 119.618 120.200 0.136 0.000 2.456 200 E HA 0.224 4.574 4.350 0.000 0.000 0.278 200 E C -0.834 175.782 176.600 0.025 0.000 1.034 200 E CA -0.650 55.824 56.400 0.124 0.000 0.846 200 E CB 0.855 30.649 29.700 0.157 0.000 1.460 200 E HN 0.470 nan 8.360 nan 0.000 0.463 201 T N 0.853 115.387 114.554 -0.032 0.000 2.625 201 T HA 0.195 4.545 4.350 0.000 0.000 0.357 201 T C 0.270 174.964 174.700 -0.010 0.000 1.053 201 T CA 0.117 62.191 62.100 -0.042 0.000 1.037 201 T CB 0.063 68.888 68.868 -0.071 0.000 1.123 201 T HN 0.416 nan 8.240 nan 0.000 0.520 202 K N 1.073 121.465 120.400 -0.013 0.000 2.556 202 K HA 0.223 4.543 4.320 0.000 0.000 0.322 202 K C -1.225 175.371 176.600 -0.007 0.000 1.420 202 K CA -0.467 55.818 56.287 -0.003 0.000 1.044 202 K CB -0.023 32.480 32.500 0.005 0.000 1.427 202 K HN 0.835 nan 8.250 nan 0.000 0.509 203 K N 0.000 120.395 120.400 -0.009 0.000 2.780 203 K HA 0.000 4.320 4.320 0.000 0.000 0.191 203 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 203 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 203 K HN 0.000 nan 8.250 nan 0.000 0.543