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 1iru_1_V DATA FIRST_RESID 1 DATA SEQUENCE TTIMAVQFDG GVVLGADSRT TTGSYIANRV TDKLTPIHDR IFCCRSGSAA DATA SEQUENCE DTQAVADAVT YQLGFHSIEL NEPPLVHTAA SLFKEMCYRY REDLMAGIII DATA SEQUENCE AGWDPQEGGQ VYSVPMGGMM VRQSFAIGGS GSSYIYGYVD ATYREGMTKE DATA SEQUENCE ECLQFTANAL ALAMERDGSS GGVIRLAAIA ESGVERQVLL GDQIPKFAVA DATA SEQUENCE TL 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.702 174.700 0.003 0.000 1.109 1 T CA 0.000 62.104 62.100 0.007 0.000 1.349 1 T CB 0.000 68.870 68.868 0.003 0.000 0.612 2 T N 2.538 117.089 114.554 -0.004 0.000 3.143 2 T HA 0.644 4.994 4.350 -0.000 0.000 0.312 2 T C -0.383 174.304 174.700 -0.021 0.000 0.986 2 T CA -0.671 61.418 62.100 -0.019 0.000 1.024 2 T CB 0.290 69.147 68.868 -0.018 0.000 1.030 2 T HN 0.694 nan 8.240 nan 0.000 0.448 3 I N 0.661 121.215 120.570 -0.027 0.000 2.797 3 I HA 0.920 5.090 4.170 -0.000 0.000 0.307 3 I C -0.772 175.329 176.117 -0.027 0.000 1.033 3 I CA -1.375 59.914 61.300 -0.018 0.000 1.071 3 I CB 2.475 40.469 38.000 -0.010 0.000 1.255 3 I HN 0.686 nan 8.210 nan 0.000 0.445 4 M N 3.648 123.242 119.600 -0.010 0.000 2.490 4 M HA 0.765 5.244 4.480 -0.000 0.000 0.286 4 M C -2.353 173.966 176.300 0.031 0.000 1.185 4 M CA -0.289 55.010 55.300 -0.001 0.000 0.912 4 M CB 2.330 34.907 32.600 -0.039 0.000 1.744 4 M HN 1.007 nan 8.290 nan 0.000 0.494 5 A N 2.958 125.818 122.820 0.066 0.000 2.520 5 A HA 0.843 5.163 4.320 -0.000 0.000 0.298 5 A C -1.921 175.756 177.584 0.155 0.000 1.051 5 A CA -0.595 51.495 52.037 0.088 0.000 0.690 5 A CB 1.997 21.033 19.000 0.060 0.000 1.281 5 A HN 0.676 nan 8.150 nan 0.000 0.402 6 V N 1.469 121.492 119.914 0.182 0.000 2.789 6 V HA 0.538 4.658 4.120 -0.000 0.000 0.311 6 V C -0.210 176.015 176.094 0.218 0.000 1.073 6 V CA -0.613 61.848 62.300 0.268 0.000 0.921 6 V CB 1.816 33.855 31.823 0.360 0.000 1.009 6 V HN 0.986 nan 8.190 nan 0.000 0.426 7 Q N 3.478 123.401 119.800 0.204 0.000 2.257 7 Q HA 0.654 4.994 4.340 -0.000 0.000 0.255 7 Q C -1.589 174.532 176.000 0.202 0.000 0.920 7 Q CA -0.505 55.357 55.803 0.098 0.000 0.927 7 Q CB 1.488 30.250 28.738 0.041 0.000 1.229 7 Q HN 0.737 nan 8.270 nan 0.000 0.433 8 F N 1.421 121.447 119.950 0.127 0.000 2.588 8 F HA 0.441 4.968 4.527 -0.000 0.000 0.314 8 F C 0.569 176.426 175.800 0.095 0.000 1.069 8 F CA -1.232 56.830 58.000 0.103 0.000 0.931 8 F CB 0.723 39.772 39.000 0.081 0.000 1.260 8 F HN 0.552 nan 8.300 nan 0.000 0.465 9 D N 2.163 122.767 120.400 0.340 0.000 2.254 9 D HA -0.268 4.372 4.640 -0.000 0.000 0.538 9 D C 1.764 178.129 176.300 0.109 0.000 0.934 9 D CA 2.933 57.064 54.000 0.219 0.000 1.525 9 D CB -0.547 40.403 40.800 0.250 0.000 1.102 9 D HN 0.950 nan 8.370 nan 0.000 0.411 10 G N -0.576 108.350 108.800 0.210 0.000 3.279 10 G HA2 0.434 4.393 3.960 -0.000 0.000 0.230 10 G HA3 0.434 4.393 3.960 -0.000 0.000 0.230 10 G C 0.432 175.265 174.900 -0.111 0.000 1.230 10 G CA 0.808 45.978 45.100 0.117 0.000 0.891 10 G HN 0.660 nan 8.290 nan 0.000 0.518 11 G N -1.503 106.854 108.800 -0.738 0.000 2.364 11 G HA2 0.569 4.529 3.960 -0.000 0.000 0.286 11 G HA3 0.569 4.529 3.960 -0.000 0.000 0.286 11 G C -1.456 172.725 174.900 -1.198 0.000 1.241 11 G CA 0.269 44.863 45.100 -0.844 0.000 0.887 11 G HN 1.025 nan 8.290 nan 0.000 0.484 12 V N -2.916 116.643 119.914 -0.591 0.000 3.147 12 V HA 0.902 5.021 4.120 -0.000 0.000 0.306 12 V C -0.839 175.352 176.094 0.162 0.000 1.209 12 V CA -1.028 61.163 62.300 -0.181 0.000 1.023 12 V CB 1.392 33.187 31.823 -0.047 0.000 1.059 12 V HN 1.005 nan 8.190 nan 0.000 0.435 13 V N 3.126 123.174 119.914 0.223 0.000 2.628 13 V HA 0.658 4.778 4.120 -0.000 0.000 0.306 13 V C -0.437 175.720 176.094 0.106 0.000 1.045 13 V CA -0.496 61.919 62.300 0.193 0.000 0.905 13 V CB 1.633 33.596 31.823 0.232 0.000 0.997 13 V HN 0.812 nan 8.190 nan 0.000 0.436 14 L N 3.544 124.800 121.223 0.054 0.000 2.410 14 L HA 0.917 5.257 4.340 -0.000 0.000 0.270 14 L C 0.148 177.040 176.870 0.037 0.000 0.983 14 L CA -0.413 54.454 54.840 0.046 0.000 0.822 14 L CB 2.244 44.327 42.059 0.041 0.000 1.285 14 L HN 0.787 nan 8.230 nan 0.000 0.409 15 G N 1.448 110.269 108.800 0.034 0.000 2.659 15 G HA2 0.872 4.831 3.960 -0.000 0.000 0.296 15 G HA3 0.872 4.831 3.960 -0.000 0.000 0.296 15 G C -1.737 173.174 174.900 0.019 0.000 1.369 15 G CA -0.351 44.762 45.100 0.022 0.000 0.937 15 G HN 0.830 nan 8.290 nan 0.000 0.485 16 A N 0.979 123.811 122.820 0.021 0.000 2.612 16 A HA 0.752 5.072 4.320 -0.000 0.000 0.293 16 A C -0.620 176.971 177.584 0.013 0.000 1.075 16 A CA -0.534 51.513 52.037 0.016 0.000 0.680 16 A CB 1.430 20.448 19.000 0.031 0.000 1.279 16 A HN 0.902 nan 8.150 nan 0.000 0.411 17 D N -0.271 120.132 120.400 0.006 0.000 2.478 17 D HA 0.370 5.009 4.640 -0.000 0.000 0.274 17 D C 0.677 176.981 176.300 0.007 0.000 1.234 17 D CA 0.392 54.394 54.000 0.004 0.000 1.069 17 D CB 1.034 41.833 40.800 -0.001 0.000 1.113 17 D HN 0.742 nan 8.370 nan 0.000 0.571 18 S N -2.187 113.514 115.700 0.002 0.000 2.730 18 S HA 0.138 4.608 4.470 -0.000 0.000 0.244 18 S C 0.595 175.188 174.600 -0.012 0.000 1.022 18 S CA -0.717 57.483 58.200 0.000 0.000 1.014 18 S CB 0.120 63.320 63.200 0.001 0.000 0.963 18 S HN 0.484 nan 8.310 nan 0.000 0.540 19 R N 2.517 123.008 120.500 -0.015 0.000 2.308 19 R HA 0.461 4.801 4.340 -0.000 0.000 0.305 19 R C -0.951 175.333 176.300 -0.026 0.000 1.053 19 R CA 0.332 56.415 56.100 -0.028 0.000 0.957 19 R CB 0.519 30.804 30.300 -0.025 0.000 1.022 19 R HN 0.361 nan 8.270 nan 0.000 0.461 20 T N 0.749 115.278 114.554 -0.042 0.000 2.965 20 T HA 0.314 4.664 4.350 -0.000 0.000 0.306 20 T C -0.242 174.424 174.700 -0.056 0.000 0.991 20 T CA -0.919 61.161 62.100 -0.033 0.000 1.001 20 T CB 1.514 70.370 68.868 -0.022 0.000 0.984 20 T HN 0.601 nan 8.240 nan 0.000 0.446 21 T N -0.784 113.748 114.554 -0.036 0.000 2.950 21 T HA 0.816 5.166 4.350 -0.000 0.000 0.288 21 T C -0.061 174.645 174.700 0.009 0.000 1.035 21 T CA -0.865 61.213 62.100 -0.037 0.000 1.028 21 T CB 1.722 70.579 68.868 -0.020 0.000 1.109 21 T HN 0.879 nan 8.240 nan 0.000 0.514 22 T N -1.342 113.240 114.554 0.048 0.000 3.009 22 T HA 0.652 5.002 4.350 -0.000 0.000 0.346 22 T C 0.898 175.654 174.700 0.094 0.000 1.092 22 T CA 0.080 62.225 62.100 0.076 0.000 1.080 22 T CB 0.330 69.265 68.868 0.111 0.000 1.037 22 T HN 1.844 nan 8.240 nan 0.000 0.487 23 G N 3.293 112.131 108.800 0.064 0.000 2.588 23 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.273 23 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.273 23 G C 0.709 175.647 174.900 0.064 0.000 1.211 23 G CA 0.124 45.261 45.100 0.062 0.000 0.958 23 G HN 1.165 nan 8.290 nan 0.000 0.543 24 S N -0.090 115.661 115.700 0.085 0.000 2.629 24 S HA 0.394 4.864 4.470 -0.000 0.000 0.236 24 S C -0.243 174.427 174.600 0.118 0.000 1.010 24 S CA 0.243 58.490 58.200 0.077 0.000 0.981 24 S CB 0.568 63.807 63.200 0.065 0.000 0.919 24 S HN 0.709 nan 8.310 nan 0.000 0.514 25 Y N 2.349 122.654 120.300 0.008 0.000 2.328 25 Y HA 0.540 5.090 4.550 -0.001 0.000 0.337 25 Y C -0.457 175.448 175.900 0.008 0.000 1.008 25 Y CA -1.489 56.615 58.100 0.007 0.000 1.129 25 Y CB 0.322 38.786 38.460 0.006 0.000 1.185 25 Y HN 0.046 nan 8.280 nan 0.000 0.476 26 I N 7.418 127.612 120.570 -0.627 0.000 2.347 26 I HA 0.147 4.317 4.170 -0.000 0.000 0.294 26 I C 0.972 176.570 176.117 -0.866 0.000 1.090 26 I CA 0.218 61.194 61.300 -0.541 0.000 1.314 26 I CB 0.827 38.640 38.000 -0.312 0.000 1.423 26 I HN 0.914 nan 8.210 nan 0.000 0.503 27 A N 5.403 127.917 122.820 -0.510 0.000 2.119 27 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 27 A C 0.839 178.332 177.584 -0.152 0.000 1.152 27 A CA 0.825 52.691 52.037 -0.285 0.000 0.708 27 A CB -0.133 18.845 19.000 -0.037 0.000 0.805 27 A HN 0.714 nan 8.150 nan 0.000 0.460 28 N N -0.765 117.844 118.700 -0.152 0.000 2.578 28 N HA 0.123 4.862 4.740 -0.000 0.000 0.282 28 N C -0.005 175.455 175.510 -0.083 0.000 1.119 28 N CA -0.347 52.652 53.050 -0.084 0.000 0.948 28 N CB 1.100 39.561 38.487 -0.042 0.000 1.546 28 N HN 0.326 nan 8.380 nan 0.000 0.525 29 R N 1.575 122.032 120.500 -0.070 0.000 2.362 29 R HA 0.340 4.680 4.340 -0.000 0.000 0.227 29 R C -0.250 176.033 176.300 -0.029 0.000 0.905 29 R CA 0.009 56.077 56.100 -0.054 0.000 1.067 29 R CB 0.289 30.556 30.300 -0.054 0.000 1.078 29 R HN 0.140 nan 8.270 nan 0.000 0.516 30 V N 1.487 121.389 119.914 -0.021 0.000 3.111 30 V HA 0.089 4.208 4.120 -0.000 0.000 0.343 30 V C -0.104 175.990 176.094 0.001 0.000 1.417 30 V CA -0.198 62.098 62.300 -0.007 0.000 1.142 30 V CB 0.989 32.810 31.823 -0.003 0.000 1.114 30 V HN 0.291 nan 8.190 nan 0.000 0.520 31 T N 1.396 115.947 114.554 -0.004 0.000 2.939 31 T HA -0.016 4.334 4.350 -0.000 0.000 0.319 31 T C 0.081 174.791 174.700 0.017 0.000 1.082 31 T CA 0.696 62.798 62.100 0.004 0.000 1.133 31 T CB 0.529 69.397 68.868 -0.000 0.000 1.019 31 T HN 0.321 nan 8.240 nan 0.000 0.548 32 D N 1.166 121.581 120.400 0.025 0.000 2.473 32 D HA 0.205 4.845 4.640 -0.000 0.000 0.226 32 D C 0.447 176.773 176.300 0.044 0.000 1.089 32 D CA -0.557 53.468 54.000 0.041 0.000 0.883 32 D CB 0.507 41.334 40.800 0.046 0.000 1.029 32 D HN 0.388 nan 8.370 nan 0.000 0.517 33 K N 2.353 122.782 120.400 0.048 0.000 2.458 33 K HA 0.203 4.523 4.320 -0.000 0.000 0.194 33 K C 0.225 176.867 176.600 0.070 0.000 1.024 33 K CA 0.152 56.466 56.287 0.045 0.000 1.108 33 K CB 0.532 33.052 32.500 0.032 0.000 0.846 33 K HN 0.344 nan 8.250 nan 0.000 0.518 34 L N 1.678 122.970 121.223 0.115 0.000 2.294 34 L HA 0.254 4.594 4.340 -0.000 0.000 0.283 34 L C -0.452 176.487 176.870 0.114 0.000 1.015 34 L CA -0.457 54.511 54.840 0.213 0.000 0.831 34 L CB 1.536 43.806 42.059 0.351 0.000 1.217 34 L HN -0.070 nan 8.230 nan 0.000 0.420 35 T N 3.482 118.000 114.554 -0.060 0.000 2.794 35 T HA 0.376 4.726 4.350 -0.000 0.000 0.280 35 T C -2.531 171.732 174.700 -0.729 0.000 0.987 35 T CA -1.564 60.378 62.100 -0.264 0.000 0.993 35 T CB 1.697 70.514 68.868 -0.085 0.000 0.939 35 T HN 0.226 nan 8.240 nan 0.000 0.449 36 P HA 0.273 nan 4.420 nan 0.000 0.276 36 P C 0.251 177.357 177.300 -0.323 0.000 1.253 36 P CA -0.399 62.101 63.100 -0.999 0.000 0.766 36 P CB 0.523 31.902 31.700 -0.535 0.000 0.845 37 I N 1.413 121.909 120.570 -0.124 0.000 3.081 37 I HA 0.131 4.301 4.170 -0.000 0.000 0.274 37 I C 0.926 177.139 176.117 0.160 0.000 1.178 37 I CA 1.406 62.752 61.300 0.077 0.000 1.460 37 I CB -0.752 37.369 38.000 0.203 0.000 1.137 37 I HN 0.464 nan 8.210 nan 0.000 0.443 38 H N 0.106 119.224 119.070 0.081 0.000 3.003 38 H HA 0.109 4.665 4.556 -0.000 0.000 0.327 38 H C -0.024 175.397 175.328 0.156 0.000 1.353 38 H CA -0.403 55.710 56.048 0.108 0.000 1.142 38 H CB 1.615 31.447 29.762 0.117 0.000 1.864 38 H HN -0.175 nan 8.280 nan 0.000 0.529 39 D N 1.268 121.798 120.400 0.216 0.000 2.339 39 D HA -0.219 4.421 4.640 -0.000 0.000 0.189 39 D C 0.738 177.251 176.300 0.355 0.000 1.022 39 D CA 1.785 55.953 54.000 0.280 0.000 0.884 39 D CB 0.204 41.181 40.800 0.296 0.000 0.916 39 D HN 0.406 nan 8.370 nan 0.000 0.453 40 R N -0.814 119.938 120.500 0.419 0.000 2.659 40 R HA 0.397 4.736 4.340 -0.000 0.000 0.418 40 R C -0.313 176.209 176.300 0.371 0.000 1.076 40 R CA -0.129 56.193 56.100 0.371 0.000 1.093 40 R CB 1.074 31.612 30.300 0.397 0.000 1.400 40 R HN 0.102 nan 8.270 nan 0.000 0.583 41 I N 0.558 121.377 120.570 0.415 0.000 2.498 41 I HA 0.432 4.602 4.170 -0.000 0.000 0.290 41 I C -0.893 175.515 176.117 0.485 0.000 1.032 41 I CA -0.797 60.729 61.300 0.377 0.000 1.073 41 I CB 1.654 39.815 38.000 0.268 0.000 1.251 41 I HN -0.161 nan 8.210 nan 0.000 0.426 42 F N 4.525 124.562 119.950 0.145 0.000 2.620 42 F HA 0.693 5.219 4.527 -0.000 0.000 0.320 42 F C -0.156 175.693 175.800 0.081 0.000 1.069 42 F CA -0.950 57.121 58.000 0.119 0.000 0.953 42 F CB 1.967 41.025 39.000 0.096 0.000 1.322 42 F HN 0.566 nan 8.300 nan 0.000 0.479 43 C N -0.089 119.312 119.300 0.167 0.000 2.797 43 C HA 0.872 5.332 4.460 -0.000 0.000 0.306 43 C C -0.998 174.012 174.990 0.034 0.000 1.207 43 C CA -1.240 57.783 59.018 0.009 0.000 1.507 43 C CB 0.455 28.080 27.740 -0.192 0.000 2.028 43 C HN 0.840 nan 8.230 nan 0.000 0.475 44 C N 2.438 121.732 119.300 -0.010 0.000 2.376 44 C HA 0.834 5.294 4.460 -0.000 0.000 0.335 44 C C 0.240 175.208 174.990 -0.037 0.000 1.229 44 C CA -0.456 58.570 59.018 0.014 0.000 1.867 44 C CB 0.580 28.332 27.740 0.021 0.000 2.319 44 C HN 0.996 nan 8.230 nan 0.000 0.515 45 R N 1.607 122.101 120.500 -0.010 0.000 2.562 45 R HA 0.748 5.088 4.340 -0.000 0.000 0.298 45 R C -0.599 175.699 176.300 -0.003 0.000 0.961 45 R CA -0.067 56.025 56.100 -0.014 0.000 0.881 45 R CB 1.847 32.152 30.300 0.009 0.000 1.159 45 R HN 0.909 nan 8.270 nan 0.000 0.450 46 S N 0.348 116.045 115.700 -0.004 0.000 2.564 46 S HA 0.909 5.379 4.470 -0.000 0.000 0.274 46 S C 0.080 174.685 174.600 0.009 0.000 1.124 46 S CA -0.161 58.039 58.200 0.001 0.000 0.869 46 S CB 2.397 65.595 63.200 -0.005 0.000 1.105 46 S HN 1.022 nan 8.310 nan 0.000 0.472 47 G N 1.220 110.028 108.800 0.012 0.000 2.384 47 G HA2 0.076 4.035 3.960 -0.000 0.000 0.200 47 G HA3 0.076 4.035 3.960 -0.000 0.000 0.200 47 G C -0.153 174.758 174.900 0.018 0.000 1.205 47 G CA -0.279 44.831 45.100 0.017 0.000 1.116 47 G HN 1.918 nan 8.290 nan 0.000 0.547 48 S N 1.166 116.879 115.700 0.021 0.000 2.481 48 S HA 0.512 4.982 4.470 -0.000 0.000 0.282 48 S C 1.767 176.379 174.600 0.021 0.000 1.243 48 S CA 0.732 58.944 58.200 0.020 0.000 1.078 48 S CB 0.670 63.882 63.200 0.019 0.000 0.916 48 S HN 2.107 nan 8.310 nan 0.000 0.495 49 A N 6.051 128.881 122.820 0.017 0.000 1.892 49 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 49 A C 2.450 180.044 177.584 0.017 0.000 1.188 49 A CA 2.053 54.100 52.037 0.017 0.000 0.631 49 A CB -1.500 17.508 19.000 0.013 0.000 0.822 49 A HN 1.287 nan 8.150 nan 0.000 0.447 50 A N -0.286 122.542 122.820 0.012 0.000 1.908 50 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 50 A C 1.794 179.383 177.584 0.008 0.000 1.181 50 A CA 2.009 54.049 52.037 0.006 0.000 0.627 50 A CB -0.595 18.406 19.000 0.001 0.000 0.818 50 A HN 0.498 nan 8.150 nan 0.000 0.445 51 D N -0.481 119.927 120.400 0.014 0.000 2.097 51 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 51 D C 2.402 178.729 176.300 0.045 0.000 0.984 51 D CA 2.262 56.275 54.000 0.021 0.000 0.826 51 D CB -0.790 40.026 40.800 0.027 0.000 0.973 51 D HN 0.614 nan 8.370 nan 0.000 0.460 52 T N -1.279 113.307 114.554 0.053 0.000 2.821 52 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 52 T C 1.938 176.689 174.700 0.085 0.000 1.046 52 T CA 1.047 63.196 62.100 0.082 0.000 1.139 52 T CB -0.264 68.640 68.868 0.059 0.000 0.871 52 T HN 0.128 nan 8.240 nan 0.000 0.454 53 Q N 1.009 120.839 119.800 0.049 0.000 2.016 53 Q HA 0.109 4.449 4.340 -0.000 0.000 0.200 53 Q C 2.908 178.926 176.000 0.030 0.000 0.978 53 Q CA 1.445 57.270 55.803 0.037 0.000 0.833 53 Q CB -0.513 28.236 28.738 0.018 0.000 0.895 53 Q HN 0.701 nan 8.270 nan 0.000 0.427 54 A N 0.343 123.172 122.820 0.014 0.000 1.908 54 A HA -0.175 4.144 4.320 -0.000 0.000 0.218 54 A C 2.327 179.909 177.584 -0.004 0.000 1.181 54 A CA 1.578 53.610 52.037 -0.008 0.000 0.627 54 A CB -0.827 18.156 19.000 -0.027 0.000 0.818 54 A HN 0.232 nan 8.150 nan 0.000 0.445 55 V N -0.379 119.552 119.914 0.029 0.000 2.358 55 V HA -0.211 3.908 4.120 -0.000 0.000 0.246 55 V C 3.059 179.143 176.094 -0.017 0.000 1.047 55 V CA 1.882 64.197 62.300 0.026 0.000 1.035 55 V CB -1.138 30.766 31.823 0.134 0.000 0.658 55 V HN 0.632 nan 8.190 nan 0.000 0.452 56 A N -0.120 122.767 122.820 0.110 0.000 1.902 56 A HA -0.257 4.062 4.320 -0.000 0.000 0.217 56 A C 1.997 179.585 177.584 0.008 0.000 1.181 56 A CA 2.016 54.126 52.037 0.123 0.000 0.623 56 A CB -0.641 18.485 19.000 0.210 0.000 0.818 56 A HN 0.553 nan 8.150 nan 0.000 0.443 57 D N 0.191 120.597 120.400 0.009 0.000 2.123 57 D HA -0.095 4.544 4.640 -0.000 0.000 0.196 57 D C 2.225 178.534 176.300 0.014 0.000 0.992 57 D CA 1.525 55.526 54.000 0.002 0.000 0.833 57 D CB -0.458 40.332 40.800 -0.016 0.000 0.954 57 D HN 0.444 nan 8.370 nan 0.000 0.455 58 A N 0.741 123.554 122.820 -0.012 0.000 1.902 58 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 58 A C 2.555 180.124 177.584 -0.026 0.000 1.181 58 A CA 1.315 53.364 52.037 0.020 0.000 0.623 58 A CB -0.691 18.293 19.000 -0.026 0.000 0.818 58 A HN 0.162 nan 8.150 nan 0.000 0.443 59 V N -0.465 119.332 119.914 -0.196 0.000 2.427 59 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 59 V C 2.667 178.703 176.094 -0.097 0.000 1.051 59 V CA 2.301 64.425 62.300 -0.294 0.000 1.048 59 V CB -1.293 30.061 31.823 -0.781 0.000 0.666 59 V HN 0.581 nan 8.190 nan 0.000 0.456 60 T N -0.458 114.084 114.554 -0.020 0.000 2.746 60 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 60 T C 1.786 176.566 174.700 0.134 0.000 1.039 60 T CA 2.145 64.284 62.100 0.065 0.000 1.142 60 T CB -0.361 68.539 68.868 0.054 0.000 0.866 60 T HN 0.589 nan 8.240 nan 0.000 0.444 61 Y N 1.856 122.151 120.300 -0.008 0.000 2.163 61 Y HA -0.121 4.428 4.550 -0.000 0.000 0.288 61 Y C 2.475 178.409 175.900 0.056 0.000 1.136 61 Y CA 1.256 59.366 58.100 0.016 0.000 1.147 61 Y CB -0.783 37.664 38.460 -0.021 0.000 0.987 61 Y HN 0.200 nan 8.280 nan 0.000 0.509 62 Q N -0.586 119.129 119.800 -0.141 0.000 2.061 62 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 62 Q C 2.220 178.214 176.000 -0.011 0.000 0.984 62 Q CA 1.966 57.643 55.803 -0.211 0.000 0.846 62 Q CB -0.402 28.238 28.738 -0.164 0.000 0.902 62 Q HN 0.465 nan 8.270 nan 0.000 0.421 63 L N -0.124 121.130 121.223 0.051 0.000 2.056 63 L HA -0.029 4.310 4.340 -0.000 0.000 0.207 63 L C 2.131 179.145 176.870 0.239 0.000 1.078 63 L CA 2.055 56.989 54.840 0.158 0.000 0.749 63 L CB -1.036 41.118 42.059 0.158 0.000 0.901 63 L HN 0.241 nan 8.230 nan 0.000 0.433 64 G N -1.406 107.522 108.800 0.214 0.000 2.442 64 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.219 64 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.219 64 G C 1.603 176.605 174.900 0.170 0.000 1.141 64 G CA 0.983 46.200 45.100 0.194 0.000 0.763 64 G HN 0.433 nan 8.290 nan 0.000 0.554 65 F N 0.518 120.483 119.950 0.026 0.000 2.163 65 F HA 0.042 4.568 4.527 -0.000 0.000 0.297 65 F C 2.388 178.212 175.800 0.039 0.000 1.094 65 F CA 1.678 59.676 58.000 -0.002 0.000 1.290 65 F CB -0.433 38.498 39.000 -0.114 0.000 1.017 65 F HN 0.323 nan 8.300 nan 0.000 0.483 66 H N -0.886 118.216 119.070 0.054 0.000 2.319 66 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 66 H C 2.107 177.383 175.328 -0.087 0.000 1.092 66 H CA 1.751 57.788 56.048 -0.018 0.000 1.302 66 H CB -0.055 29.722 29.762 0.024 0.000 1.373 66 H HN 0.284 nan 8.280 nan 0.000 0.497 67 S N 0.402 116.010 115.700 -0.154 0.000 2.368 67 S HA -0.066 4.404 4.470 -0.000 0.000 0.224 67 S C 2.335 176.841 174.600 -0.157 0.000 1.029 67 S CA 0.996 59.087 58.200 -0.182 0.000 0.988 67 S CB -0.070 63.158 63.200 0.047 0.000 0.838 67 S HN 0.357 nan 8.310 nan 0.000 0.462 68 I N 1.383 121.867 120.570 -0.144 0.000 2.252 68 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 68 I C 2.644 178.619 176.117 -0.236 0.000 1.102 68 I CA 1.214 62.419 61.300 -0.158 0.000 1.385 68 I CB -0.293 37.614 38.000 -0.155 0.000 1.064 68 I HN 0.352 nan 8.210 nan 0.000 0.414 69 E N 1.141 121.118 120.200 -0.372 0.000 2.153 69 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 69 E C 2.130 178.595 176.600 -0.225 0.000 0.988 69 E CA 1.034 57.217 56.400 -0.362 0.000 0.811 69 E CB 0.129 29.537 29.700 -0.487 0.000 0.746 69 E HN 0.486 nan 8.360 nan 0.000 0.466 70 L N 0.185 121.263 121.223 -0.241 0.000 2.513 70 L HA 0.076 4.416 4.340 -0.000 0.000 0.222 70 L C 0.656 177.440 176.870 -0.143 0.000 1.096 70 L CA -0.158 54.564 54.840 -0.197 0.000 0.857 70 L CB 0.098 41.984 42.059 -0.288 0.000 1.026 70 L HN 0.179 nan 8.230 nan 0.000 0.469 71 N N 2.225 120.845 118.700 -0.134 0.000 2.671 71 N HA -0.223 4.516 4.740 -0.000 0.000 0.261 71 N C -0.362 175.106 175.510 -0.070 0.000 1.053 71 N CA 0.894 53.895 53.050 -0.082 0.000 0.732 71 N CB -0.483 37.966 38.487 -0.063 0.000 0.887 71 N HN 0.591 nan 8.380 nan 0.000 0.546 72 E N -0.341 119.810 120.200 -0.081 0.000 2.396 72 E HA 0.371 4.720 4.350 -0.000 0.000 0.280 72 E C -2.887 173.670 176.600 -0.072 0.000 1.065 72 E CA -1.577 54.781 56.400 -0.070 0.000 0.831 72 E CB 1.514 31.155 29.700 -0.099 0.000 1.272 72 E HN 0.034 nan 8.360 nan 0.000 0.443 73 P HA 0.186 nan 4.420 nan 0.000 0.276 73 P C -2.496 174.702 177.300 -0.170 0.000 1.235 73 P CA -0.872 62.183 63.100 -0.075 0.000 0.772 73 P CB 0.171 31.865 31.700 -0.010 0.000 0.871 74 P HA 0.124 nan 4.420 nan 0.000 0.275 74 P C -0.452 176.764 177.300 -0.140 0.000 1.228 74 P CA -0.069 62.908 63.100 -0.204 0.000 0.786 74 P CB 0.878 32.422 31.700 -0.261 0.000 0.927 75 L N 2.100 123.293 121.223 -0.050 0.000 2.452 75 L HA 0.066 4.406 4.340 -0.000 0.000 0.267 75 L C 2.128 178.994 176.870 -0.006 0.000 1.188 75 L CA -0.571 54.246 54.840 -0.038 0.000 0.821 75 L CB 0.493 42.557 42.059 0.009 0.000 1.102 75 L HN 0.179 nan 8.230 nan 0.000 0.470 76 V N 1.106 121.033 119.914 0.023 0.000 2.548 76 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 76 V C 2.243 178.340 176.094 0.004 0.000 1.055 76 V CA 1.443 63.797 62.300 0.090 0.000 1.065 76 V CB -0.907 31.037 31.823 0.202 0.000 0.681 76 V HN 0.844 nan 8.190 nan 0.000 0.462 77 H N 0.289 119.284 119.070 -0.123 0.000 2.421 77 H HA -0.135 4.421 4.556 -0.000 0.000 0.298 77 H C 2.279 177.436 175.328 -0.285 0.000 1.087 77 H CA 2.000 57.808 56.048 -0.400 0.000 1.330 77 H CB 0.095 29.743 29.762 -0.190 0.000 1.388 77 H HN 0.390 nan 8.280 nan 0.000 0.526 78 T N 0.618 115.145 114.554 -0.046 0.000 2.701 78 T HA -0.065 4.285 4.350 -0.000 0.000 0.263 78 T C 2.256 176.889 174.700 -0.111 0.000 1.040 78 T CA 1.349 63.408 62.100 -0.068 0.000 1.147 78 T CB -0.574 68.293 68.868 -0.002 0.000 0.865 78 T HN 0.494 nan 8.240 nan 0.000 0.426 79 A N 1.475 124.267 122.820 -0.046 0.000 1.948 79 A HA 0.024 4.344 4.320 -0.000 0.000 0.220 79 A C 2.601 180.234 177.584 0.082 0.000 1.177 79 A CA 2.059 54.120 52.037 0.039 0.000 0.636 79 A CB -1.100 17.976 19.000 0.126 0.000 0.815 79 A HN 0.522 nan 8.150 nan 0.000 0.449 80 A N -0.811 121.943 122.820 -0.110 0.000 1.877 80 A HA -0.061 4.258 4.320 -0.000 0.000 0.216 80 A C 2.446 179.941 177.584 -0.148 0.000 1.186 80 A CA 2.010 53.945 52.037 -0.170 0.000 0.620 80 A CB -0.947 17.655 19.000 -0.662 0.000 0.822 80 A HN 0.450 nan 8.150 nan 0.000 0.443 81 S N -0.063 115.459 115.700 -0.295 0.000 2.370 81 S HA -0.127 4.343 4.470 -0.000 0.000 0.226 81 S C 1.773 176.315 174.600 -0.097 0.000 1.033 81 S CA 1.518 59.590 58.200 -0.215 0.000 1.011 81 S CB -0.469 62.598 63.200 -0.222 0.000 0.852 81 S HN 0.513 nan 8.310 nan 0.000 0.457 82 L N -0.619 120.547 121.223 -0.095 0.000 2.201 82 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 82 L C 2.007 178.806 176.870 -0.119 0.000 1.105 82 L CA 1.147 55.913 54.840 -0.122 0.000 0.775 82 L CB -0.472 41.478 42.059 -0.181 0.000 0.913 82 L HN 0.291 nan 8.230 nan 0.000 0.440 83 F N 0.130 120.053 119.950 -0.045 0.000 2.149 83 F HA -0.124 4.403 4.527 -0.000 0.000 0.294 83 F C 2.706 178.507 175.800 0.002 0.000 1.095 83 F CA 1.106 59.101 58.000 -0.009 0.000 1.276 83 F CB -0.132 38.860 39.000 -0.013 0.000 1.023 83 F HN -0.109 nan 8.300 nan 0.000 0.480 84 K N 0.749 121.249 120.400 0.167 0.000 2.103 84 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 84 K C 1.828 178.486 176.600 0.096 0.000 1.048 84 K CA 1.533 57.876 56.287 0.092 0.000 0.930 84 K CB -0.235 32.261 32.500 -0.006 0.000 0.716 84 K HN 0.194 nan 8.250 nan 0.000 0.444 85 E N 0.482 120.714 120.200 0.052 0.000 2.051 85 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 85 E C 2.150 178.798 176.600 0.081 0.000 0.991 85 E CA 1.293 57.724 56.400 0.053 0.000 0.799 85 E CB -0.218 29.482 29.700 -0.000 0.000 0.748 85 E HN 0.414 nan 8.360 nan 0.000 0.449 86 M N -0.325 119.333 119.600 0.097 0.000 2.175 86 M HA -0.132 4.347 4.480 -0.000 0.000 0.264 86 M C 2.499 178.930 176.300 0.220 0.000 1.063 86 M CA 0.938 56.350 55.300 0.186 0.000 1.119 86 M CB -0.136 32.554 32.600 0.151 0.000 1.377 86 M HN 0.123 nan 8.290 nan 0.000 0.415 87 C N -1.109 118.305 119.300 0.190 0.000 2.448 87 C HA -0.117 4.343 4.460 -0.000 0.000 0.280 87 C C 2.565 177.652 174.990 0.161 0.000 1.398 87 C CA 0.296 59.423 59.018 0.182 0.000 1.774 87 C CB -1.075 26.775 27.740 0.183 0.000 1.888 87 C HN 0.527 nan 8.230 nan 0.000 0.519 88 Y N 1.685 121.997 120.300 0.020 0.000 2.231 88 Y HA 0.027 4.577 4.550 -0.000 0.000 0.294 88 Y C 2.740 178.595 175.900 -0.075 0.000 1.120 88 Y CA 1.470 59.558 58.100 -0.020 0.000 1.141 88 Y CB -0.648 37.792 38.460 -0.033 0.000 1.022 88 Y HN 0.105 nan 8.280 nan 0.000 0.523 89 R N -0.754 119.635 120.500 -0.185 0.000 2.091 89 R HA -0.213 4.127 4.340 -0.000 0.000 0.238 89 R C 0.549 176.487 176.300 -0.604 0.000 1.136 89 R CA 2.089 57.899 56.100 -0.483 0.000 0.959 89 R CB -0.528 29.429 30.300 -0.571 0.000 0.856 89 R HN 0.472 nan 8.270 nan 0.000 0.437 90 Y N 0.596 120.849 120.300 -0.077 0.000 2.708 90 Y HA 0.207 4.756 4.550 -0.000 0.000 0.287 90 Y C 1.388 177.254 175.900 -0.056 0.000 1.145 90 Y CA -0.555 57.508 58.100 -0.062 0.000 1.249 90 Y CB 0.322 38.765 38.460 -0.029 0.000 1.152 90 Y HN 0.117 nan 8.280 nan 0.000 0.532 91 R N -0.218 120.273 120.500 -0.014 0.000 2.170 91 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 91 R C 0.768 177.073 176.300 0.008 0.000 1.145 91 R CA 1.712 57.810 56.100 -0.002 0.000 0.984 91 R CB -0.157 30.107 30.300 -0.061 0.000 0.869 91 R HN 0.205 nan 8.270 nan 0.000 0.455 92 E N 0.813 121.010 120.200 -0.005 0.000 2.358 92 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 92 E C 0.401 177.018 176.600 0.029 0.000 1.010 92 E CA 0.722 57.125 56.400 0.004 0.000 0.856 92 E CB 0.143 29.837 29.700 -0.012 0.000 0.795 92 E HN 0.513 nan 8.360 nan 0.000 0.504 93 D N -0.218 120.217 120.400 0.059 0.000 2.469 93 D HA 0.175 4.815 4.640 -0.000 0.000 0.215 93 D C 0.372 176.697 176.300 0.042 0.000 1.154 93 D CA 0.046 54.076 54.000 0.050 0.000 0.832 93 D CB 1.291 42.126 40.800 0.058 0.000 1.008 93 D HN 0.066 nan 8.370 nan 0.000 0.506 94 L N 0.321 121.578 121.223 0.057 0.000 2.341 94 L HA 0.532 4.872 4.340 -0.000 0.000 0.267 94 L C -0.216 176.681 176.870 0.045 0.000 1.009 94 L CA -0.572 54.299 54.840 0.052 0.000 0.819 94 L CB 2.887 44.995 42.059 0.081 0.000 1.323 94 L HN -0.292 nan 8.230 nan 0.000 0.425 95 M N 2.538 122.162 119.600 0.040 0.000 1.986 95 M HA 0.501 4.980 4.480 -0.000 0.000 0.247 95 M C -1.180 175.142 176.300 0.038 0.000 0.851 95 M CA -0.262 55.059 55.300 0.035 0.000 0.785 95 M CB 1.382 33.997 32.600 0.026 0.000 1.554 95 M HN 0.666 nan 8.290 nan 0.000 0.361 96 A N 1.420 124.269 122.820 0.047 0.000 2.359 96 A HA 0.870 5.190 4.320 -0.000 0.000 0.303 96 A C -0.143 177.461 177.584 0.033 0.000 1.066 96 A CA -0.575 51.490 52.037 0.047 0.000 0.730 96 A CB 1.294 20.341 19.000 0.078 0.000 1.211 96 A HN 0.749 nan 8.150 nan 0.000 0.439 97 G N 2.572 111.380 108.800 0.013 0.000 2.671 97 G HA2 0.542 4.502 3.960 -0.000 0.000 0.318 97 G HA3 0.542 4.502 3.960 -0.000 0.000 0.318 97 G C -0.612 174.268 174.900 -0.033 0.000 1.250 97 G CA -0.192 44.907 45.100 -0.002 0.000 1.028 97 G HN 0.484 nan 8.290 nan 0.000 0.501 98 I N 2.294 122.826 120.570 -0.063 0.000 2.562 98 I HA 0.536 4.705 4.170 -0.000 0.000 0.301 98 I C -0.164 175.867 176.117 -0.143 0.000 1.003 98 I CA -1.308 59.902 61.300 -0.151 0.000 1.127 98 I CB 2.000 39.814 38.000 -0.310 0.000 1.304 98 I HN 0.271 nan 8.210 nan 0.000 0.446 99 I N 5.587 126.067 120.570 -0.151 0.000 2.466 99 I HA 0.391 4.560 4.170 -0.000 0.000 0.289 99 I C -0.982 175.076 176.117 -0.098 0.000 1.026 99 I CA -0.627 60.622 61.300 -0.086 0.000 1.078 99 I CB 2.328 40.306 38.000 -0.037 0.000 1.249 99 I HN 0.286 nan 8.210 nan 0.000 0.429 100 I N 6.085 126.635 120.570 -0.033 0.000 2.389 100 I HA 0.673 4.843 4.170 -0.000 0.000 0.288 100 I C -0.007 176.198 176.117 0.146 0.000 0.999 100 I CA -0.070 61.249 61.300 0.032 0.000 1.129 100 I CB 1.782 39.809 38.000 0.044 0.000 1.288 100 I HN 0.555 nan 8.210 nan 0.000 0.444 101 A N 3.989 126.898 122.820 0.149 0.000 2.475 101 A HA 1.030 5.350 4.320 -0.000 0.000 0.301 101 A C -0.279 177.412 177.584 0.177 0.000 1.059 101 A CA -0.191 51.928 52.037 0.136 0.000 0.710 101 A CB 1.762 20.814 19.000 0.087 0.000 1.288 101 A HN 0.947 nan 8.150 nan 0.000 0.408 102 G N -0.992 107.901 108.800 0.154 0.000 2.342 102 G HA2 0.436 4.395 3.960 -0.000 0.000 0.297 102 G HA3 0.436 4.395 3.960 -0.000 0.000 0.297 102 G C -2.135 172.879 174.900 0.190 0.000 1.313 102 G CA -0.460 44.756 45.100 0.193 0.000 0.830 102 G HN 1.434 nan 8.290 nan 0.000 0.506 103 W N 0.966 122.292 121.300 0.043 0.000 2.606 103 W HA 0.724 5.384 4.660 -0.000 0.000 0.332 103 W C -1.281 175.260 176.519 0.037 0.000 1.052 103 W CA -0.653 56.699 57.345 0.012 0.000 1.223 103 W CB 2.025 31.483 29.460 -0.003 0.000 1.383 103 W HN 0.400 nan 8.180 nan 0.000 0.524 104 D N 6.166 125.871 120.400 -1.158 0.000 2.593 104 D HA 0.279 4.919 4.640 -0.000 0.000 0.251 104 D C -1.880 173.470 176.300 -1.583 0.000 1.140 104 D CA -2.038 51.351 54.000 -1.018 0.000 0.855 104 D CB 2.945 43.464 40.800 -0.468 0.000 1.267 104 D HN 0.061 nan 8.370 nan 0.000 0.532 105 P HA -0.109 nan 4.420 nan 0.000 0.221 105 P C 0.934 178.009 177.300 -0.374 0.000 1.145 105 P CA 1.050 63.656 63.100 -0.824 0.000 0.795 105 P CB 0.460 31.994 31.700 -0.278 0.000 0.775 106 Q N -1.073 118.517 119.800 -0.350 0.000 2.373 106 Q HA -0.008 4.332 4.340 -0.000 0.000 0.210 106 Q C 1.338 177.242 176.000 -0.159 0.000 0.913 106 Q CA 0.733 56.425 55.803 -0.186 0.000 0.911 106 Q CB 0.306 28.960 28.738 -0.140 0.000 1.040 106 Q HN 0.024 nan 8.270 nan 0.000 0.521 107 E N -0.901 119.167 120.200 -0.219 0.000 2.572 107 E HA 0.203 4.553 4.350 -0.000 0.000 0.220 107 E C 0.634 177.145 176.600 -0.148 0.000 0.945 107 E CA 0.581 56.899 56.400 -0.136 0.000 1.070 107 E CB 1.471 31.124 29.700 -0.079 0.000 1.090 107 E HN 0.424 nan 8.360 nan 0.000 0.506 108 G N 1.109 109.721 108.800 -0.314 0.000 2.509 108 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.259 108 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.259 108 G C 0.428 175.242 174.900 -0.143 0.000 1.169 108 G CA -0.365 44.616 45.100 -0.198 0.000 0.953 108 G HN 0.410 nan 8.290 nan 0.000 0.563 109 G N 0.533 109.370 108.800 0.061 0.000 2.353 109 G HA2 0.658 4.618 3.960 -0.000 0.000 0.284 109 G HA3 0.658 4.618 3.960 -0.000 0.000 0.284 109 G C -0.104 174.762 174.900 -0.057 0.000 1.172 109 G CA 0.848 45.949 45.100 0.002 0.000 0.854 109 G HN 1.053 nan 8.290 nan 0.000 0.485 110 Q N 0.166 119.935 119.800 -0.051 0.000 2.418 110 Q HA 0.630 4.969 4.340 -0.000 0.000 0.282 110 Q C -1.779 174.131 176.000 -0.150 0.000 1.044 110 Q CA -1.056 54.667 55.803 -0.132 0.000 0.813 110 Q CB 2.634 31.301 28.738 -0.119 0.000 1.428 110 Q HN 0.307 nan 8.270 nan 0.000 0.402 111 V N 1.791 121.512 119.914 -0.322 0.000 2.577 111 V HA 0.482 4.602 4.120 -0.000 0.000 0.303 111 V C -1.613 174.223 176.094 -0.430 0.000 1.042 111 V CA -0.640 61.524 62.300 -0.226 0.000 0.872 111 V CB 1.169 32.928 31.823 -0.106 0.000 0.998 111 V HN 0.682 nan 8.190 nan 0.000 0.423 112 Y N 1.444 121.726 120.300 -0.029 0.000 2.446 112 Y HA 0.642 5.192 4.550 -0.000 0.000 0.345 112 Y C 0.558 176.417 175.900 -0.069 0.000 0.984 112 Y CA -0.566 57.505 58.100 -0.048 0.000 1.058 112 Y CB 2.398 40.824 38.460 -0.056 0.000 1.220 112 Y HN 0.510 nan 8.280 nan 0.000 0.455 113 S N 1.598 117.343 115.700 0.074 0.000 2.475 113 S HA 0.648 5.117 4.470 -0.000 0.000 0.298 113 S C -0.955 173.656 174.600 0.019 0.000 1.119 113 S CA -0.684 57.522 58.200 0.011 0.000 1.085 113 S CB 1.083 64.268 63.200 -0.025 0.000 1.028 113 S HN 0.389 nan 8.310 nan 0.000 0.489 114 V N 6.438 126.347 119.914 -0.008 0.000 2.383 114 V HA 0.321 4.441 4.120 -0.000 0.000 0.264 114 V C -2.058 174.040 176.094 0.006 0.000 1.001 114 V CA -1.445 60.857 62.300 0.004 0.000 0.828 114 V CB 0.954 32.778 31.823 0.001 0.000 1.069 114 V HN 0.647 nan 8.190 nan 0.000 0.451 115 P HA 0.254 nan 4.420 nan 0.000 0.286 115 P C 1.311 178.633 177.300 0.037 0.000 1.293 115 P CA -0.388 62.724 63.100 0.019 0.000 0.770 115 P CB 0.818 32.528 31.700 0.016 0.000 1.206 116 M N 0.052 119.673 119.600 0.035 0.000 2.405 116 M HA -0.205 4.275 4.480 -0.000 0.000 0.256 116 M C 2.330 178.667 176.300 0.061 0.000 1.067 116 M CA 2.823 58.149 55.300 0.044 0.000 1.073 116 M CB -2.708 29.912 32.600 0.033 0.000 1.273 116 M HN 0.615 nan 8.290 nan 0.000 0.443 117 G N -1.499 107.339 108.800 0.063 0.000 2.507 117 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.221 117 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.221 117 G C 1.226 176.225 174.900 0.165 0.000 1.119 117 G CA 1.883 47.040 45.100 0.095 0.000 0.751 117 G HN 0.873 nan 8.290 nan 0.000 0.574 118 G N -1.005 107.882 108.800 0.145 0.000 2.192 118 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.193 118 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.193 118 G C 0.514 175.476 174.900 0.103 0.000 0.999 118 G CA 0.349 45.566 45.100 0.195 0.000 0.659 118 G HN 0.988 nan 8.290 nan 0.000 0.503 119 M N -0.391 119.238 119.600 0.049 0.000 2.198 119 M HA 0.812 5.292 4.480 -0.000 0.000 0.315 119 M C 0.285 176.579 176.300 -0.010 0.000 1.134 119 M CA -0.128 55.160 55.300 -0.019 0.000 1.171 119 M CB 1.033 33.625 32.600 -0.013 0.000 1.413 119 M HN 0.271 nan 8.290 nan 0.000 0.467 120 M N 3.131 122.715 119.600 -0.026 0.000 2.326 120 M HA 0.697 5.176 4.480 -0.000 0.000 0.292 120 M C -2.359 173.960 176.300 0.032 0.000 1.081 120 M CA -0.733 54.565 55.300 -0.003 0.000 0.919 120 M CB 2.214 34.783 32.600 -0.051 0.000 1.634 120 M HN 0.760 nan 8.290 nan 0.000 0.451 121 V N 4.673 124.631 119.914 0.074 0.000 2.932 121 V HA 0.595 4.715 4.120 -0.000 0.000 0.307 121 V C -1.379 174.775 176.094 0.099 0.000 1.147 121 V CA -0.684 61.662 62.300 0.078 0.000 0.951 121 V CB 2.610 34.440 31.823 0.012 0.000 1.031 121 V HN 1.007 nan 8.190 nan 0.000 0.426 122 R N 4.134 124.677 120.500 0.071 0.000 2.410 122 R HA 0.663 5.003 4.340 -0.000 0.000 0.288 122 R C -0.797 175.405 176.300 -0.164 0.000 1.051 122 R CA -0.294 55.718 56.100 -0.147 0.000 1.021 122 R CB 1.148 31.332 30.300 -0.193 0.000 1.032 122 R HN 0.838 nan 8.270 nan 0.000 0.481 123 Q N 1.000 120.660 119.800 -0.233 0.000 2.456 123 Q HA 0.231 4.571 4.340 -0.000 0.000 0.284 123 Q C 0.395 176.280 176.000 -0.192 0.000 1.061 123 Q CA -0.819 54.855 55.803 -0.216 0.000 0.799 123 Q CB 2.369 30.942 28.738 -0.275 0.000 1.445 123 Q HN 0.680 nan 8.270 nan 0.000 0.411 124 S N 0.499 116.098 115.700 -0.169 0.000 2.368 124 S HA -0.040 4.430 4.470 -0.000 0.000 0.225 124 S C 0.308 174.929 174.600 0.036 0.000 1.030 124 S CA 1.442 59.620 58.200 -0.037 0.000 0.999 124 S CB -0.286 62.901 63.200 -0.022 0.000 0.844 124 S HN 0.550 nan 8.310 nan 0.000 0.459 125 F N -0.824 118.997 119.950 -0.214 0.000 2.641 125 F HA 0.854 5.381 4.527 -0.000 0.000 0.308 125 F C -0.950 174.779 175.800 -0.117 0.000 1.105 125 F CA -1.624 56.294 58.000 -0.137 0.000 0.964 125 F CB 0.910 39.828 39.000 -0.138 0.000 1.294 125 F HN 0.042 nan 8.300 nan 0.000 0.442 126 A N 3.442 126.213 122.820 -0.081 0.000 2.413 126 A HA 0.933 5.253 4.320 -0.000 0.000 0.307 126 A C -1.127 176.441 177.584 -0.027 0.000 1.087 126 A CA -0.871 51.069 52.037 -0.162 0.000 0.750 126 A CB 1.581 20.510 19.000 -0.119 0.000 1.296 126 A HN 1.284 nan 8.150 nan 0.000 0.423 127 I N -1.157 119.368 120.570 -0.075 0.000 2.686 127 I HA 0.932 5.102 4.170 -0.000 0.000 0.295 127 I C -0.014 176.052 176.117 -0.086 0.000 1.114 127 I CA -0.781 60.469 61.300 -0.083 0.000 1.038 127 I CB 2.279 40.177 38.000 -0.170 0.000 1.238 127 I HN 0.826 nan 8.210 nan 0.000 0.420 128 G N 2.058 110.817 108.800 -0.069 0.000 2.727 128 G HA2 0.800 4.760 3.960 -0.000 0.000 0.289 128 G HA3 0.800 4.760 3.960 -0.000 0.000 0.289 128 G C -0.453 174.422 174.900 -0.042 0.000 1.418 128 G CA -0.706 44.368 45.100 -0.043 0.000 0.818 128 G HN 1.527 nan 8.290 nan 0.000 0.486 129 G N -1.222 107.564 108.800 -0.023 0.000 2.730 129 G HA2 0.244 4.204 3.960 -0.000 0.000 0.686 129 G HA3 0.244 4.204 3.960 -0.000 0.000 0.686 129 G C 1.232 176.116 174.900 -0.027 0.000 1.343 129 G CA 0.499 45.588 45.100 -0.019 0.000 0.826 129 G HN 2.110 nan 8.290 nan 0.000 0.582 130 S N -0.146 115.545 115.700 -0.015 0.000 2.368 130 S HA -0.122 4.347 4.470 -0.000 0.000 0.226 130 S C 2.696 177.258 174.600 -0.065 0.000 1.044 130 S CA 2.520 60.706 58.200 -0.023 0.000 1.062 130 S CB -0.978 62.233 63.200 0.018 0.000 0.931 130 S HN 2.380 nan 8.310 nan 0.000 0.440 131 G N 1.617 110.416 108.800 -0.002 0.000 2.470 131 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.220 131 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.220 131 G C 1.676 176.534 174.900 -0.070 0.000 1.121 131 G CA 1.268 46.397 45.100 0.048 0.000 0.766 131 G HN 0.867 nan 8.290 nan 0.000 0.553 132 S N 0.616 116.242 115.700 -0.123 0.000 2.402 132 S HA -0.146 4.324 4.470 -0.000 0.000 0.233 132 S C 2.344 176.782 174.600 -0.270 0.000 1.030 132 S CA 1.809 59.880 58.200 -0.215 0.000 1.003 132 S CB -0.506 62.570 63.200 -0.208 0.000 0.813 132 S HN 0.199 nan 8.310 nan 0.000 0.477 133 S N 0.867 116.437 115.700 -0.217 0.000 2.419 133 S HA -0.016 4.454 4.470 -0.000 0.000 0.235 133 S C 1.220 175.734 174.600 -0.143 0.000 1.019 133 S CA 1.258 59.390 58.200 -0.113 0.000 0.982 133 S CB -0.534 62.450 63.200 -0.360 0.000 0.789 133 S HN 0.818 nan 8.310 nan 0.000 0.490 134 Y N 0.881 121.217 120.300 0.061 0.000 2.546 134 Y HA 0.259 4.809 4.550 -0.000 0.000 0.287 134 Y C 1.556 177.467 175.900 0.019 0.000 1.158 134 Y CA 0.002 58.123 58.100 0.034 0.000 1.307 134 Y CB -0.203 38.248 38.460 -0.016 0.000 1.036 134 Y HN 0.323 nan 8.280 nan 0.000 0.532 135 I N -4.819 115.794 120.570 0.071 0.000 3.856 135 I HA 0.190 4.360 4.170 -0.000 0.000 0.330 135 I C 0.574 176.741 176.117 0.083 0.000 1.546 135 I CA -0.343 61.000 61.300 0.072 0.000 1.132 135 I CB -0.485 37.514 38.000 -0.003 0.000 1.157 135 I HN -0.021 nan 8.210 nan 0.000 0.440 136 Y N 2.465 122.844 120.300 0.131 0.000 2.114 136 Y HA 0.027 4.577 4.550 -0.000 0.000 0.284 136 Y C 2.785 178.780 175.900 0.159 0.000 1.119 136 Y CA 2.272 60.452 58.100 0.135 0.000 1.108 136 Y CB -0.580 37.924 38.460 0.075 0.000 0.995 136 Y HN 0.285 nan 8.280 nan 0.000 0.491 137 G N -0.828 108.159 108.800 0.311 0.000 2.513 137 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.219 137 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.219 137 G C 1.514 176.539 174.900 0.209 0.000 1.160 137 G CA 1.420 46.652 45.100 0.220 0.000 0.767 137 G HN 0.461 nan 8.290 nan 0.000 0.571 138 Y N 1.065 121.437 120.300 0.120 0.000 2.014 138 Y HA -0.175 4.375 4.550 -0.000 0.000 0.270 138 Y C 2.907 178.910 175.900 0.173 0.000 1.145 138 Y CA 1.956 60.121 58.100 0.108 0.000 1.106 138 Y CB -0.896 37.597 38.460 0.055 0.000 0.968 138 Y HN 0.024 nan 8.280 nan 0.000 0.484 139 V N 1.084 121.082 119.914 0.139 0.000 2.439 139 V HA -0.337 3.782 4.120 -0.000 0.000 0.253 139 V C 1.878 178.064 176.094 0.153 0.000 1.074 139 V CA 2.471 64.863 62.300 0.153 0.000 1.076 139 V CB -0.643 31.321 31.823 0.235 0.000 0.664 139 V HN 0.537 nan 8.190 nan 0.000 0.461 140 D N -0.170 120.344 120.400 0.190 0.000 2.183 140 D HA -0.017 4.623 4.640 -0.000 0.000 0.203 140 D C 2.003 178.353 176.300 0.082 0.000 0.969 140 D CA 1.419 55.538 54.000 0.198 0.000 0.842 140 D CB -0.065 40.855 40.800 0.199 0.000 0.957 140 D HN 0.518 nan 8.370 nan 0.000 0.484 141 A N -0.157 122.663 122.820 0.000 0.000 2.178 141 A HA 0.059 4.378 4.320 -0.000 0.000 0.211 141 A C 2.046 179.538 177.584 -0.155 0.000 1.157 141 A CA 0.777 52.785 52.037 -0.049 0.000 0.780 141 A CB 0.091 19.079 19.000 -0.021 0.000 0.828 141 A HN 0.105 nan 8.150 nan 0.000 0.476 142 T N -1.980 112.407 114.554 -0.278 0.000 3.042 142 T HA 0.127 4.477 4.350 -0.000 0.000 0.245 142 T C 0.472 174.825 174.700 -0.578 0.000 1.029 142 T CA -0.116 61.727 62.100 -0.428 0.000 1.120 142 T CB -0.291 68.201 68.868 -0.627 0.000 0.917 142 T HN 0.370 nan 8.240 nan 0.000 0.467 143 Y N 3.766 123.650 120.300 -0.693 0.000 2.895 143 Y HA 0.143 4.693 4.550 -0.001 0.000 0.334 143 Y C 0.490 176.128 175.900 -0.436 0.000 1.261 143 Y CA -0.235 57.390 58.100 -0.791 0.000 1.560 143 Y CB 0.145 38.279 38.460 -0.544 0.000 1.253 143 Y HN -0.030 nan 8.280 nan 0.000 0.582 144 R N 5.257 125.043 120.500 -1.190 0.000 2.621 144 R HA 0.246 4.585 4.340 -0.000 0.000 0.292 144 R C -1.043 174.644 176.300 -1.022 0.000 0.969 144 R CA -0.855 54.750 56.100 -0.825 0.000 0.887 144 R CB 1.219 31.211 30.300 -0.513 0.000 1.180 144 R HN 0.812 nan 8.270 nan 0.000 0.450 145 E N 1.548 121.394 120.200 -0.589 0.000 2.289 145 E HA 0.238 4.588 4.350 -0.000 0.000 0.278 145 E C 0.051 176.528 176.600 -0.205 0.000 1.032 145 E CA 0.725 56.926 56.400 -0.331 0.000 0.854 145 E CB 0.788 30.431 29.700 -0.094 0.000 1.046 145 E HN 0.872 nan 8.360 nan 0.000 0.409 146 G N 4.023 112.754 108.800 -0.114 0.000 2.131 146 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.201 146 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.201 146 G C 0.196 175.054 174.900 -0.069 0.000 1.000 146 G CA 0.053 45.119 45.100 -0.057 0.000 0.680 146 G HN 0.477 nan 8.290 nan 0.000 0.514 147 M N 1.217 120.761 119.600 -0.094 0.000 2.198 147 M HA 0.459 4.938 4.480 -0.000 0.000 0.315 147 M C 1.375 177.663 176.300 -0.020 0.000 1.134 147 M CA 0.762 56.012 55.300 -0.084 0.000 1.171 147 M CB 0.478 33.008 32.600 -0.115 0.000 1.413 147 M HN 0.451 nan 8.290 nan 0.000 0.467 148 T N -2.378 112.131 114.554 -0.075 0.000 2.944 148 T HA 0.279 4.629 4.350 -0.000 0.000 0.284 148 T C 0.695 175.213 174.700 -0.303 0.000 1.010 148 T CA -1.056 60.949 62.100 -0.157 0.000 1.025 148 T CB 1.294 70.075 68.868 -0.145 0.000 1.079 148 T HN 0.810 nan 8.240 nan 0.000 0.516 149 K N 0.209 120.179 120.400 -0.717 0.000 2.366 149 K HA -0.189 4.131 4.320 -0.000 0.000 0.202 149 K C 1.263 177.640 176.600 -0.372 0.000 1.045 149 K CA 1.497 57.185 56.287 -0.998 0.000 0.934 149 K CB 0.033 31.786 32.500 -1.245 0.000 0.746 149 K HN 0.628 nan 8.250 nan 0.000 0.470 150 E N 0.666 120.722 120.200 -0.241 0.000 2.110 150 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 150 E C 1.836 178.402 176.600 -0.056 0.000 0.950 150 E CA 0.708 57.036 56.400 -0.120 0.000 0.840 150 E CB -0.216 29.421 29.700 -0.104 0.000 0.809 150 E HN 0.436 nan 8.360 nan 0.000 0.465 151 E N 0.935 121.100 120.200 -0.059 0.000 2.038 151 E HA -0.173 4.176 4.350 -0.000 0.000 0.195 151 E C 2.305 178.942 176.600 0.063 0.000 1.000 151 E CA 1.529 57.918 56.400 -0.018 0.000 0.803 151 E CB -0.276 29.386 29.700 -0.063 0.000 0.750 151 E HN 0.151 nan 8.360 nan 0.000 0.448 152 C N 0.791 120.135 119.300 0.074 0.000 2.413 152 C HA -0.153 4.307 4.460 -0.000 0.000 0.278 152 C C 2.578 177.686 174.990 0.196 0.000 1.224 152 C CA 0.414 59.559 59.018 0.213 0.000 1.732 152 C CB -0.943 26.940 27.740 0.238 0.000 2.050 152 C HN 0.429 nan 8.230 nan 0.000 0.463 153 L N 1.189 122.469 121.223 0.096 0.000 2.189 153 L HA -0.179 4.161 4.340 -0.000 0.000 0.214 153 L C 2.384 179.299 176.870 0.074 0.000 1.097 153 L CA 2.140 57.021 54.840 0.068 0.000 0.764 153 L CB -0.890 41.176 42.059 0.012 0.000 0.900 153 L HN 0.504 nan 8.230 nan 0.000 0.436 154 Q N -2.000 117.858 119.800 0.098 0.000 2.297 154 Q HA -0.136 4.204 4.340 -0.000 0.000 0.203 154 Q C 1.995 178.113 176.000 0.196 0.000 0.931 154 Q CA 1.018 56.887 55.803 0.109 0.000 0.885 154 Q CB -0.493 28.293 28.738 0.081 0.000 0.991 154 Q HN 0.417 nan 8.270 nan 0.000 0.498 155 F N 1.174 121.160 119.950 0.060 0.000 2.134 155 F HA -0.121 4.406 4.527 -0.001 0.000 0.299 155 F C 2.046 177.921 175.800 0.124 0.000 1.097 155 F CA 2.198 60.254 58.000 0.092 0.000 1.264 155 F CB -0.930 38.092 39.000 0.038 0.000 1.001 155 F HN 0.277 nan 8.300 nan 0.000 0.479 156 T N -1.393 113.107 114.554 -0.090 0.000 2.942 156 T HA 0.059 4.409 4.350 -0.000 0.000 0.265 156 T C 2.175 176.821 174.700 -0.089 0.000 1.062 156 T CA 0.884 62.850 62.100 -0.222 0.000 1.139 156 T CB -0.949 67.862 68.868 -0.097 0.000 0.883 156 T HN 0.243 nan 8.240 nan 0.000 0.468 157 A N 2.491 125.312 122.820 0.002 0.000 1.940 157 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 157 A C 2.429 180.038 177.584 0.042 0.000 1.176 157 A CA 1.658 53.710 52.037 0.024 0.000 0.631 157 A CB -0.729 18.297 19.000 0.044 0.000 0.814 157 A HN 0.568 nan 8.150 nan 0.000 0.446 158 N N 0.334 119.086 118.700 0.086 0.000 2.135 158 N HA -0.058 4.681 4.740 -0.000 0.000 0.186 158 N C 2.018 177.459 175.510 -0.116 0.000 1.027 158 N CA 1.506 54.630 53.050 0.123 0.000 0.849 158 N CB -0.657 38.008 38.487 0.297 0.000 1.002 158 N HN 0.432 nan 8.380 nan 0.000 0.425 159 A N 1.904 124.643 122.820 -0.136 0.000 1.883 159 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 159 A C 2.391 179.869 177.584 -0.177 0.000 1.186 159 A CA 1.087 52.993 52.037 -0.219 0.000 0.624 159 A CB -0.857 18.022 19.000 -0.201 0.000 0.822 159 A HN 0.206 nan 8.150 nan 0.000 0.444 160 L N -1.056 120.097 121.223 -0.117 0.000 2.093 160 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 160 L C 3.099 179.933 176.870 -0.060 0.000 1.085 160 L CA 0.936 55.731 54.840 -0.074 0.000 0.755 160 L CB -0.653 41.378 42.059 -0.045 0.000 0.904 160 L HN 0.477 nan 8.230 nan 0.000 0.435 161 A N 0.541 123.336 122.820 -0.042 0.000 1.877 161 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 161 A C 2.242 179.776 177.584 -0.083 0.000 1.186 161 A CA 1.359 53.401 52.037 0.007 0.000 0.620 161 A CB -0.675 18.416 19.000 0.150 0.000 0.822 161 A HN 0.315 nan 8.150 nan 0.000 0.443 162 L N -0.622 120.449 121.223 -0.252 0.000 1.970 162 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 162 L C 3.137 179.881 176.870 -0.210 0.000 1.071 162 L CA 1.355 55.954 54.840 -0.402 0.000 0.751 162 L CB -0.732 40.956 42.059 -0.618 0.000 0.889 162 L HN 0.424 nan 8.230 nan 0.000 0.432 163 A N -0.189 122.551 122.820 -0.133 0.000 1.892 163 A HA -0.269 4.050 4.320 -0.000 0.000 0.218 163 A C 2.306 179.885 177.584 -0.009 0.000 1.188 163 A CA 2.186 54.215 52.037 -0.013 0.000 0.631 163 A CB -0.637 18.362 19.000 -0.002 0.000 0.822 163 A HN 0.399 nan 8.150 nan 0.000 0.447 164 M N -1.190 118.390 119.600 -0.033 0.000 2.279 164 M HA -0.169 4.311 4.480 -0.000 0.000 0.264 164 M C 2.062 178.338 176.300 -0.041 0.000 1.062 164 M CA 1.800 57.087 55.300 -0.022 0.000 1.099 164 M CB -0.229 32.361 32.600 -0.017 0.000 1.394 164 M HN 0.563 nan 8.290 nan 0.000 0.426 165 E N 0.689 120.847 120.200 -0.070 0.000 2.072 165 E HA -0.138 4.211 4.350 -0.000 0.000 0.191 165 E C 1.952 178.477 176.600 -0.126 0.000 0.985 165 E CA 1.484 57.833 56.400 -0.085 0.000 0.801 165 E CB 0.120 29.755 29.700 -0.108 0.000 0.750 165 E HN 0.204 nan 8.360 nan 0.000 0.452 166 R N 0.360 120.746 120.500 -0.191 0.000 2.189 166 R HA 0.128 4.468 4.340 -0.000 0.000 0.203 166 R C -0.032 176.055 176.300 -0.356 0.000 1.012 166 R CA 0.519 56.413 56.100 -0.344 0.000 1.015 166 R CB -0.503 29.445 30.300 -0.587 0.000 0.938 166 R HN 0.171 nan 8.270 nan 0.000 0.472 167 D N -0.325 119.989 120.400 -0.142 0.000 2.274 167 D HA 0.186 4.826 4.640 -0.000 0.000 0.239 167 D C 1.167 177.478 176.300 0.019 0.000 1.104 167 D CA -0.080 53.944 54.000 0.039 0.000 0.840 167 D CB 1.503 42.455 40.800 0.253 0.000 1.100 167 D HN 0.101 nan 8.370 nan 0.000 0.477 168 G N 1.883 110.696 108.800 0.021 0.000 2.422 168 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.218 168 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.218 168 G C 1.306 176.218 174.900 0.020 0.000 1.140 168 G CA 0.261 45.368 45.100 0.011 0.000 0.775 168 G HN 0.508 nan 8.290 nan 0.000 0.545 169 S N 0.094 115.819 115.700 0.042 0.000 2.603 169 S HA 0.228 4.698 4.470 -0.000 0.000 0.229 169 S C 0.610 175.224 174.600 0.022 0.000 0.972 169 S CA 0.062 58.281 58.200 0.032 0.000 0.935 169 S CB 0.035 63.261 63.200 0.043 0.000 0.769 169 S HN 0.231 nan 8.310 nan 0.000 0.536 170 S N -0.239 115.475 115.700 0.024 0.000 2.548 170 S HA 0.836 5.306 4.470 -0.000 0.000 0.286 170 S C 0.174 174.774 174.600 -0.000 0.000 1.098 170 S CA -0.452 57.757 58.200 0.013 0.000 0.930 170 S CB 2.148 65.364 63.200 0.027 0.000 1.070 170 S HN 0.502 nan 8.310 nan 0.000 0.480 171 G N -0.026 108.770 108.800 -0.006 0.000 2.344 171 G HA2 0.580 4.540 3.960 -0.000 0.000 0.282 171 G HA3 0.580 4.540 3.960 -0.000 0.000 0.282 171 G C -0.015 174.878 174.900 -0.011 0.000 1.281 171 G CA 0.362 45.456 45.100 -0.011 0.000 0.877 171 G HN 1.709 nan 8.290 nan 0.000 0.494 172 G N -1.824 106.969 108.800 -0.012 0.000 2.554 172 G HA2 0.239 4.199 3.960 -0.000 0.000 0.253 172 G HA3 0.239 4.199 3.960 -0.000 0.000 0.253 172 G C 0.070 174.968 174.900 -0.004 0.000 1.172 172 G CA 0.820 45.913 45.100 -0.011 0.000 0.950 172 G HN 2.071 nan 8.290 nan 0.000 0.557 173 V N 1.343 121.256 119.914 -0.001 0.000 2.769 173 V HA 0.723 4.843 4.120 -0.000 0.000 0.312 173 V C 0.332 176.430 176.094 0.007 0.000 1.058 173 V CA -0.914 61.388 62.300 0.004 0.000 0.952 173 V CB 1.543 33.369 31.823 0.005 0.000 1.019 173 V HN 0.692 nan 8.190 nan 0.000 0.445 174 I N 6.190 126.765 120.570 0.009 0.000 2.312 174 I HA 0.450 4.620 4.170 -0.000 0.000 0.291 174 I C 0.308 176.434 176.117 0.016 0.000 1.031 174 I CA -0.266 61.040 61.300 0.011 0.000 1.293 174 I CB 0.768 38.773 38.000 0.009 0.000 1.403 174 I HN 0.492 nan 8.210 nan 0.000 0.484 175 R N 6.783 127.296 120.500 0.022 0.000 2.407 175 R HA 0.764 5.104 4.340 -0.000 0.000 0.303 175 R C -0.877 175.441 176.300 0.030 0.000 0.981 175 R CA -0.684 55.435 56.100 0.031 0.000 0.905 175 R CB 1.735 32.064 30.300 0.047 0.000 1.099 175 R HN 0.524 nan 8.270 nan 0.000 0.459 176 L N 0.804 122.041 121.223 0.023 0.000 2.283 176 L HA 0.893 5.232 4.340 -0.000 0.000 0.259 176 L C -0.767 176.096 176.870 -0.011 0.000 1.027 176 L CA -1.102 53.745 54.840 0.013 0.000 0.828 176 L CB 2.245 44.311 42.059 0.012 0.000 1.380 176 L HN 0.732 nan 8.230 nan 0.000 0.425 177 A N 0.797 123.594 122.820 -0.040 0.000 2.547 177 A HA 0.797 5.116 4.320 -0.000 0.000 0.298 177 A C -1.554 175.977 177.584 -0.088 0.000 1.062 177 A CA -0.209 51.755 52.037 -0.121 0.000 0.748 177 A CB 1.483 20.303 19.000 -0.299 0.000 1.288 177 A HN 0.753 nan 8.150 nan 0.000 0.396 178 A N 2.172 124.958 122.820 -0.056 0.000 2.331 178 A HA 0.854 5.174 4.320 -0.000 0.000 0.320 178 A C -0.720 176.873 177.584 0.014 0.000 1.138 178 A CA -0.393 51.675 52.037 0.052 0.000 0.790 178 A CB 0.562 19.624 19.000 0.103 0.000 1.206 178 A HN 0.867 nan 8.150 nan 0.000 0.470 179 I N 1.481 122.082 120.570 0.051 0.000 2.498 179 I HA 0.711 4.881 4.170 -0.000 0.000 0.290 179 I C 0.222 176.359 176.117 0.033 0.000 1.032 179 I CA -0.331 60.983 61.300 0.025 0.000 1.073 179 I CB 2.115 40.133 38.000 0.031 0.000 1.251 179 I HN 0.822 nan 8.210 nan 0.000 0.426 180 A N 3.948 126.734 122.820 -0.057 0.000 2.599 180 A HA 0.399 4.719 4.320 -0.000 0.000 0.290 180 A C 0.551 177.758 177.584 -0.629 0.000 1.101 180 A CA -0.522 51.339 52.037 -0.293 0.000 0.674 180 A CB 1.391 20.344 19.000 -0.078 0.000 1.277 180 A HN 0.831 nan 8.150 nan 0.000 0.419 181 E N 0.652 120.009 120.200 -1.406 0.000 2.113 181 E HA -0.278 4.071 4.350 -0.000 0.000 0.210 181 E C 1.651 177.888 176.600 -0.606 0.000 1.040 181 E CA 2.809 58.263 56.400 -1.576 0.000 0.847 181 E CB -0.192 28.712 29.700 -1.326 0.000 0.755 181 E HN 0.675 nan 8.360 nan 0.000 0.459 182 S N -0.334 115.142 115.700 -0.374 0.000 2.402 182 S HA -0.005 4.465 4.470 -0.000 0.000 0.233 182 S C 1.007 175.539 174.600 -0.114 0.000 1.030 182 S CA 0.894 58.984 58.200 -0.183 0.000 1.003 182 S CB -0.184 62.942 63.200 -0.123 0.000 0.813 182 S HN 0.716 nan 8.310 nan 0.000 0.477 183 G N -0.530 108.205 108.800 -0.109 0.000 2.332 183 G HA2 0.310 4.270 3.960 -0.000 0.000 0.265 183 G HA3 0.310 4.270 3.960 -0.000 0.000 0.265 183 G C -1.882 173.012 174.900 -0.010 0.000 1.329 183 G CA -0.487 44.597 45.100 -0.026 0.000 0.949 183 G HN 0.337 nan 8.290 nan 0.000 0.476 184 V N 1.441 121.361 119.914 0.011 0.000 2.531 184 V HA 0.619 4.739 4.120 -0.000 0.000 0.301 184 V C -0.580 175.501 176.094 -0.022 0.000 1.034 184 V CA -0.553 61.734 62.300 -0.020 0.000 0.865 184 V CB 1.420 33.229 31.823 -0.022 0.000 0.995 184 V HN 0.906 nan 8.190 nan 0.000 0.424 185 E N 4.786 124.961 120.200 -0.041 0.000 2.185 185 E HA 0.666 5.016 4.350 -0.000 0.000 0.261 185 E C -1.024 175.552 176.600 -0.041 0.000 0.879 185 E CA -0.978 55.407 56.400 -0.025 0.000 0.756 185 E CB 2.075 31.765 29.700 -0.016 0.000 1.152 185 E HN 0.539 nan 8.360 nan 0.000 0.416 186 R N 2.797 123.285 120.500 -0.020 0.000 2.393 186 R HA 0.244 4.583 4.340 -0.000 0.000 0.310 186 R C -0.188 176.116 176.300 0.007 0.000 0.968 186 R CA -0.572 55.520 56.100 -0.012 0.000 0.867 186 R CB 1.789 32.104 30.300 0.025 0.000 1.124 186 R HN 0.712 nan 8.270 nan 0.000 0.450 187 Q N 0.790 120.593 119.800 0.006 0.000 2.552 187 Q HA 0.702 5.042 4.340 -0.000 0.000 0.289 187 Q C -1.286 174.723 176.000 0.015 0.000 1.097 187 Q CA -1.021 54.788 55.803 0.010 0.000 0.812 187 Q CB 2.065 30.804 28.738 0.003 0.000 1.460 187 Q HN 0.287 nan 8.270 nan 0.000 0.452 188 V N 1.068 120.990 119.914 0.014 0.000 2.876 188 V HA 0.442 4.562 4.120 -0.000 0.000 0.312 188 V C -0.814 175.286 176.094 0.009 0.000 1.085 188 V CA -0.872 61.437 62.300 0.015 0.000 0.945 188 V CB 2.050 33.884 31.823 0.017 0.000 1.017 188 V HN 0.691 nan 8.190 nan 0.000 0.428 189 L N 4.917 126.145 121.223 0.009 0.000 2.356 189 L HA 0.514 4.854 4.340 -0.000 0.000 0.264 189 L C -0.372 176.501 176.870 0.005 0.000 1.029 189 L CA -0.196 54.648 54.840 0.006 0.000 0.897 189 L CB 0.843 42.906 42.059 0.007 0.000 1.256 189 L HN 0.406 nan 8.230 nan 0.000 0.444 190 L N 0.995 122.220 121.223 0.003 0.000 2.468 190 L HA 0.468 4.808 4.340 -0.000 0.000 0.254 190 L C 1.803 178.673 176.870 -0.000 0.000 1.171 190 L CA -0.058 54.783 54.840 0.002 0.000 0.809 190 L CB 0.283 42.343 42.059 0.002 0.000 1.155 190 L HN 0.697 nan 8.230 nan 0.000 0.473 191 G N 0.607 109.407 108.800 -0.000 0.000 3.652 191 G HA2 -0.413 3.546 3.960 -0.000 0.000 0.270 191 G HA3 -0.413 3.546 3.960 -0.000 0.000 0.270 191 G C 0.841 175.739 174.900 -0.004 0.000 0.886 191 G CA 1.207 46.306 45.100 -0.002 0.000 0.746 191 G HN 0.878 nan 8.290 nan 0.000 1.316 192 D N 0.510 120.905 120.400 -0.008 0.000 2.182 192 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 192 D C 2.611 178.901 176.300 -0.018 0.000 0.986 192 D CA 1.529 55.520 54.000 -0.015 0.000 0.847 192 D CB -0.322 40.468 40.800 -0.015 0.000 0.942 192 D HN 0.696 nan 8.370 nan 0.000 0.467 193 Q N 0.162 119.955 119.800 -0.013 0.000 2.291 193 Q HA -0.023 4.317 4.340 -0.000 0.000 0.206 193 Q C 0.808 176.801 176.000 -0.012 0.000 0.976 193 Q CA 0.378 56.174 55.803 -0.013 0.000 0.875 193 Q CB 0.116 28.850 28.738 -0.007 0.000 0.927 193 Q HN 0.362 nan 8.270 nan 0.000 0.450 194 I N 2.785 123.351 120.570 -0.006 0.000 2.517 194 I HA 0.059 4.228 4.170 -0.000 0.000 0.285 194 I C -2.032 174.082 176.117 -0.005 0.000 1.106 194 I CA -2.039 59.264 61.300 0.005 0.000 1.402 194 I CB 0.357 38.366 38.000 0.015 0.000 1.399 194 I HN -0.123 nan 8.210 nan 0.000 0.535 195 P HA -0.022 nan 4.420 nan 0.000 0.266 195 P C -0.939 176.307 177.300 -0.090 0.000 1.180 195 P CA 0.414 63.468 63.100 -0.077 0.000 0.765 195 P CB 0.448 32.153 31.700 0.009 0.000 0.806 196 K N 1.584 121.787 120.400 -0.329 0.000 2.395 196 K HA 0.672 4.992 4.320 -0.000 0.000 0.247 196 K C -1.101 175.149 176.600 -0.584 0.000 0.973 196 K CA -0.540 55.618 56.287 -0.215 0.000 0.828 196 K CB 1.633 34.063 32.500 -0.117 0.000 1.272 196 K HN 0.242 nan 8.250 nan 0.000 0.439 197 F N 0.627 120.559 119.950 -0.031 0.000 2.573 197 F HA 0.363 4.889 4.527 -0.000 0.000 0.316 197 F C -0.037 175.749 175.800 -0.023 0.000 1.148 197 F CA -1.060 56.924 58.000 -0.027 0.000 0.940 197 F CB 1.708 40.684 39.000 -0.039 0.000 1.214 197 F HN 0.530 nan 8.300 nan 0.000 0.448 198 A N 2.448 125.332 122.820 0.108 0.000 2.524 198 A HA 0.432 4.752 4.320 -0.000 0.000 0.250 198 A C -0.120 177.506 177.584 0.070 0.000 1.078 198 A CA -0.302 51.773 52.037 0.064 0.000 0.761 198 A CB -0.044 18.977 19.000 0.035 0.000 1.012 198 A HN 0.596 nan 8.150 nan 0.000 0.500 199 V N 3.427 123.368 119.914 0.046 0.000 2.446 199 V HA 0.281 4.401 4.120 -0.000 0.000 0.276 199 V C 1.238 177.346 176.094 0.023 0.000 1.030 199 V CA 0.184 62.501 62.300 0.029 0.000 1.033 199 V CB 0.015 31.847 31.823 0.016 0.000 0.993 199 V HN 1.145 nan 8.190 nan 0.000 0.477 200 A N 4.867 127.699 122.820 0.022 0.000 2.598 200 A HA 0.470 4.790 4.320 -0.000 0.000 0.239 200 A C 0.757 178.349 177.584 0.012 0.000 1.032 200 A CA 1.183 53.231 52.037 0.018 0.000 0.760 200 A CB -0.395 18.614 19.000 0.016 0.000 0.946 200 A HN 1.196 nan 8.150 nan 0.000 0.512 201 T N 0.340 114.901 114.554 0.012 0.000 2.619 201 T HA 0.845 5.195 4.350 -0.000 0.000 0.244 201 T C 0.691 175.396 174.700 0.008 0.000 0.893 201 T CA 0.073 62.179 62.100 0.009 0.000 1.093 201 T CB -0.494 68.379 68.868 0.008 0.000 1.567 201 T HN 2.075 nan 8.240 nan 0.000 0.549 202 L N 0.000 121.227 121.223 0.007 0.000 2.949 202 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 202 L CA 0.000 54.844 54.840 0.006 0.000 0.813 202 L CB 0.000 42.062 42.059 0.005 0.000 0.961 202 L HN 0.000 nan 8.230 nan 0.000 0.502