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 3b2u_1_F DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVKPSQTLSL TcTVSGGSIS SGDYYWSWIR QPPGKGLEWI DATA SEQUENCE GYIYYSGSTD YNPSLKSRVT MSVDTSKNQF SLKVNSVTAA DTAVYYcARV DATA SEQUENCE SIFGVGTFDY WGQGTLVTVS SASTKGPSVF PLAPSXXXXX XGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKVE P 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.907 176.000 -0.154 0.000 1.003 1 Q CA 0.000 55.766 55.803 -0.062 0.000 1.022 1 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 2 V N 2.768 122.460 119.914 -0.369 0.000 2.637 2 V HA 0.435 4.555 4.120 -0.000 0.000 0.296 2 V C -0.093 175.818 176.094 -0.305 0.000 1.046 2 V CA 0.398 62.418 62.300 -0.467 0.000 1.066 2 V CB 1.311 32.542 31.823 -0.986 0.000 0.968 2 V HN 0.288 nan 8.190 nan 0.000 0.483 3 Q N 3.884 123.605 119.800 -0.131 0.000 2.379 3 Q HA 0.677 5.017 4.340 -0.000 0.000 0.278 3 Q C -1.648 174.363 176.000 0.017 0.000 1.068 3 Q CA -0.718 55.076 55.803 -0.015 0.000 0.816 3 Q CB 2.923 31.664 28.738 0.005 0.000 1.387 3 Q HN 0.573 nan 8.270 nan 0.000 0.413 4 L N 1.629 122.893 121.223 0.068 0.000 2.385 4 L HA 0.564 4.904 4.340 -0.000 0.000 0.273 4 L C -0.970 175.927 176.870 0.045 0.000 0.990 4 L CA -0.628 54.247 54.840 0.059 0.000 0.821 4 L CB 2.242 44.365 42.059 0.107 0.000 1.279 4 L HN 0.579 nan 8.230 nan 0.000 0.412 5 Q N 2.156 121.956 119.800 -0.000 0.000 2.337 5 Q HA 0.305 4.645 4.340 -0.000 0.000 0.260 5 Q C -1.111 174.881 176.000 -0.013 0.000 0.982 5 Q CA -0.625 55.184 55.803 0.009 0.000 0.734 5 Q CB 2.066 30.811 28.738 0.010 0.000 1.272 5 Q HN 0.540 nan 8.270 nan 0.000 0.461 6 E N 0.961 121.169 120.200 0.014 0.000 2.418 6 E HA 0.308 4.658 4.350 -0.000 0.000 0.261 6 E C -0.698 175.928 176.600 0.044 0.000 1.070 6 E CA 0.389 56.823 56.400 0.056 0.000 0.931 6 E CB 0.878 30.650 29.700 0.120 0.000 0.954 6 E HN 0.585 nan 8.360 nan 0.000 0.439 7 S N -0.287 115.443 115.700 0.049 0.000 2.567 7 S HA 0.862 5.332 4.470 -0.000 0.000 0.270 7 S C -0.294 174.298 174.600 -0.013 0.000 1.152 7 S CA -0.600 57.608 58.200 0.012 0.000 0.835 7 S CB 1.793 64.992 63.200 -0.002 0.000 1.115 7 S HN 1.000 nan 8.310 nan 0.000 0.459 8 G N 0.484 109.265 108.800 -0.032 0.000 2.347 8 G HA2 0.436 4.396 3.960 -0.000 0.000 0.321 8 G HA3 0.436 4.396 3.960 -0.000 0.000 0.321 8 G C -3.494 171.370 174.900 -0.060 0.000 1.412 8 G CA -0.810 44.255 45.100 -0.059 0.000 0.990 8 G HN 0.783 nan 8.290 nan 0.000 0.637 9 P HA 0.377 nan 4.420 nan 0.000 0.267 9 P C 0.967 178.231 177.300 -0.060 0.000 1.200 9 P CA 0.698 63.764 63.100 -0.056 0.000 0.772 9 P CB 0.862 32.528 31.700 -0.056 0.000 0.855 10 G N 0.867 109.643 108.800 -0.039 0.000 3.233 10 G HA2 0.306 4.266 3.960 -0.000 0.000 0.234 10 G HA3 0.306 4.266 3.960 -0.000 0.000 0.234 10 G C -0.497 174.401 174.900 -0.004 0.000 1.137 10 G CA 0.170 45.254 45.100 -0.027 0.000 0.763 10 G HN 0.422 nan 8.290 nan 0.000 0.549 11 L N 1.075 122.298 121.223 -0.000 0.000 2.439 11 L HA 0.713 5.053 4.340 -0.000 0.000 0.270 11 L C -1.258 175.626 176.870 0.024 0.000 0.972 11 L CA -0.949 53.916 54.840 0.041 0.000 0.836 11 L CB 2.291 44.389 42.059 0.066 0.000 1.255 11 L HN -0.149 nan 8.230 nan 0.000 0.404 12 V N 4.245 124.176 119.914 0.029 0.000 2.709 12 V HA 0.526 4.646 4.120 -0.000 0.000 0.308 12 V C -0.289 175.816 176.094 0.020 0.000 1.062 12 V CA -1.050 61.251 62.300 0.003 0.000 0.901 12 V CB 2.044 33.846 31.823 -0.034 0.000 1.003 12 V HN 0.606 nan 8.190 nan 0.000 0.425 13 K N 3.334 123.739 120.400 0.008 0.000 2.270 13 K HA 0.343 4.663 4.320 -0.000 0.000 0.276 13 K C -2.594 174.001 176.600 -0.008 0.000 1.023 13 K CA -1.571 54.718 56.287 0.004 0.000 0.955 13 K CB 0.784 33.283 32.500 -0.002 0.000 0.975 13 K HN 0.349 nan 8.250 nan 0.000 0.471 14 P HA -0.126 nan 4.420 nan 0.000 0.261 14 P C 0.243 177.531 177.300 -0.019 0.000 1.183 14 P CA 0.874 63.965 63.100 -0.015 0.000 0.761 14 P CB 0.410 32.098 31.700 -0.021 0.000 0.785 15 S N 0.523 116.210 115.700 -0.021 0.000 2.417 15 S HA -0.131 4.339 4.470 -0.000 0.000 0.260 15 S C 0.407 174.990 174.600 -0.029 0.000 1.333 15 S CA 0.168 58.353 58.200 -0.024 0.000 1.219 15 S CB -1.666 61.521 63.200 -0.021 0.000 1.510 15 S HN 0.405 nan 8.310 nan 0.000 0.656 16 Q N 1.299 121.081 119.800 -0.031 0.000 2.298 16 Q HA 0.631 4.971 4.340 -0.000 0.000 0.181 16 Q C 0.032 176.001 176.000 -0.052 0.000 1.004 16 Q CA 0.104 55.884 55.803 -0.038 0.000 1.050 16 Q CB 0.323 29.041 28.738 -0.034 0.000 1.254 16 Q HN 0.499 nan 8.270 nan 0.000 0.531 17 T N 1.296 115.812 114.554 -0.063 0.000 2.829 17 T HA 0.514 4.864 4.350 -0.000 0.000 0.282 17 T C -0.309 174.325 174.700 -0.110 0.000 0.990 17 T CA -0.545 61.503 62.100 -0.087 0.000 1.028 17 T CB 0.572 69.388 68.868 -0.085 0.000 0.951 17 T HN 0.332 nan 8.240 nan 0.000 0.460 18 L N 2.622 123.755 121.223 -0.150 0.000 2.289 18 L HA 0.686 5.026 4.340 -0.000 0.000 0.285 18 L C -0.650 176.070 176.870 -0.249 0.000 1.049 18 L CA -0.178 54.537 54.840 -0.209 0.000 0.804 18 L CB 0.954 42.849 42.059 -0.273 0.000 1.195 18 L HN 0.601 nan 8.230 nan 0.000 0.428 19 S N 5.946 121.500 115.700 -0.243 0.000 2.538 19 S HA 0.761 5.231 4.470 -0.000 0.000 0.288 19 S C -0.841 173.596 174.600 -0.272 0.000 1.108 19 S CA -0.614 57.435 58.200 -0.251 0.000 0.971 19 S CB 1.857 64.958 63.200 -0.166 0.000 1.041 19 S HN 0.550 nan 8.310 nan 0.000 0.483 20 L N 1.390 122.409 121.223 -0.339 0.000 2.415 20 L HA 0.714 5.054 4.340 -0.000 0.000 0.256 20 L C -0.485 176.295 176.870 -0.150 0.000 1.010 20 L CA -0.669 54.019 54.840 -0.253 0.000 0.826 20 L CB 2.661 44.527 42.059 -0.322 0.000 1.405 20 L HN 0.513 nan 8.230 nan 0.000 0.410 21 T N -0.131 114.434 114.554 0.019 0.000 2.887 21 T HA 0.366 4.716 4.350 -0.000 0.000 0.288 21 T C -1.335 173.418 174.700 0.088 0.000 1.021 21 T CA -0.368 61.773 62.100 0.067 0.000 1.000 21 T CB 1.887 70.754 68.868 -0.002 0.000 1.034 21 T HN 0.603 nan 8.240 nan 0.000 0.467 22 c N 3.248 121.763 118.600 -0.141 0.000 2.301 22 c HA 0.614 5.184 4.570 -0.000 0.000 0.323 22 c C 0.344 174.281 174.090 -0.255 0.000 1.265 22 c CA -0.351 55.752 56.329 -0.376 0.000 1.503 22 c CB -0.695 41.183 42.510 -1.053 0.000 2.195 22 c HN 0.923 nan 8.230 nan 0.000 0.477 23 T N 5.996 120.472 114.554 -0.130 0.000 2.747 23 T HA 0.305 4.655 4.350 -0.000 0.000 0.301 23 T C 0.145 174.800 174.700 -0.076 0.000 0.952 23 T CA -0.127 61.923 62.100 -0.084 0.000 0.983 23 T CB 0.424 69.262 68.868 -0.050 0.000 0.930 23 T HN 0.573 nan 8.240 nan 0.000 0.494 24 V N 3.509 123.363 119.914 -0.099 0.000 2.649 24 V HA 0.589 4.709 4.120 -0.000 0.000 0.292 24 V C 0.485 176.526 176.094 -0.089 0.000 1.055 24 V CA -0.359 61.873 62.300 -0.112 0.000 1.023 24 V CB 1.604 33.261 31.823 -0.275 0.000 0.992 24 V HN 0.884 nan 8.190 nan 0.000 0.480 25 S N 2.675 118.334 115.700 -0.068 0.000 2.549 25 S HA 0.677 5.147 4.470 -0.000 0.000 0.280 25 S C 0.249 174.811 174.600 -0.064 0.000 1.109 25 S CA 0.278 58.444 58.200 -0.056 0.000 0.905 25 S CB 1.588 64.765 63.200 -0.038 0.000 1.081 25 S HN 2.169 nan 8.310 nan 0.000 0.477 26 G N 1.598 110.369 108.800 -0.050 0.000 2.256 26 G HA2 0.324 4.284 3.960 -0.000 0.000 0.272 26 G HA3 0.324 4.284 3.960 -0.000 0.000 0.272 26 G C 0.736 175.608 174.900 -0.047 0.000 1.076 26 G CA 0.094 45.165 45.100 -0.048 0.000 0.882 26 G HN 1.943 nan 8.290 nan 0.000 0.497 27 G N -1.933 106.850 108.800 -0.028 0.000 2.301 27 G HA2 0.524 4.484 3.960 -0.000 0.000 0.290 27 G HA3 0.524 4.484 3.960 -0.000 0.000 0.290 27 G C -0.398 174.511 174.900 0.015 0.000 1.669 27 G CA 0.381 45.484 45.100 0.004 0.000 0.945 27 G HN 1.706 nan 8.290 nan 0.000 0.710 28 S N 0.346 116.080 115.700 0.057 0.000 2.548 28 S HA 0.348 4.818 4.470 -0.000 0.000 0.277 28 S C 1.541 176.196 174.600 0.092 0.000 1.315 28 S CA -0.252 57.976 58.200 0.047 0.000 1.050 28 S CB 0.729 63.961 63.200 0.053 0.000 0.918 28 S HN 0.867 nan 8.310 nan 0.000 0.497 29 I N 4.162 124.705 120.570 -0.045 0.000 3.291 29 I HA 0.022 4.192 4.170 -0.000 0.000 0.279 29 I C 1.285 177.455 176.117 0.089 0.000 1.294 29 I CA 0.547 61.744 61.300 -0.172 0.000 1.428 29 I CB -0.013 37.739 38.000 -0.412 0.000 1.070 29 I HN 0.592 nan 8.210 nan 0.000 0.478 30 S N 0.123 115.882 115.700 0.098 0.000 2.519 30 S HA 0.171 4.641 4.470 -0.000 0.000 0.245 30 S C 0.083 174.687 174.600 0.007 0.000 1.152 30 S CA -0.304 57.969 58.200 0.123 0.000 1.175 30 S CB -0.308 62.961 63.200 0.115 0.000 0.829 30 S HN 0.365 nan 8.310 nan 0.000 0.472 31 S N -0.264 115.398 115.700 -0.062 0.000 2.500 31 S HA 0.601 5.071 4.470 -0.000 0.000 0.301 31 S C 1.042 175.212 174.600 -0.717 0.000 1.092 31 S CA -0.413 57.609 58.200 -0.296 0.000 1.030 31 S CB 1.339 64.556 63.200 0.028 0.000 1.031 31 S HN 0.443 nan 8.310 nan 0.000 0.483 32 G N 2.217 110.351 108.800 -1.110 0.000 2.956 32 G HA2 0.024 3.984 3.960 -0.000 0.000 0.207 32 G HA3 0.024 3.984 3.960 -0.000 0.000 0.207 32 G C 0.474 175.250 174.900 -0.208 0.000 1.162 32 G CA 0.031 44.609 45.100 -0.870 0.000 0.796 32 G HN 0.759 nan 8.290 nan 0.000 0.527 33 D N -0.682 119.463 120.400 -0.424 0.000 2.348 33 D HA 0.101 4.741 4.640 -0.000 0.000 0.211 33 D C -0.104 175.588 176.300 -1.013 0.000 0.998 33 D CA 0.461 54.086 54.000 -0.626 0.000 0.873 33 D CB 0.268 40.485 40.800 -0.972 0.000 0.925 33 D HN 0.438 nan 8.370 nan 0.000 0.524 34 Y N -1.137 118.969 120.300 -0.323 0.000 2.536 34 Y HA 0.401 4.951 4.550 -0.000 0.000 0.347 34 Y C -0.515 174.986 175.900 -0.664 0.000 1.000 34 Y CA -1.250 56.476 58.100 -0.623 0.000 1.051 34 Y CB 1.432 39.324 38.460 -0.947 0.000 1.259 34 Y HN -0.249 nan 8.280 nan 0.000 0.468 35 Y N 0.121 120.153 120.300 -0.446 0.000 2.341 35 Y HA 0.279 4.829 4.550 -0.000 0.000 0.337 35 Y C -1.083 174.487 175.900 -0.550 0.000 1.014 35 Y CA -1.197 56.661 58.100 -0.403 0.000 1.111 35 Y CB 1.293 39.456 38.460 -0.494 0.000 1.194 35 Y HN 0.546 nan 8.280 nan 0.000 0.462 36 W N 2.657 123.986 121.300 0.048 0.000 2.291 36 W HA 0.542 5.202 4.660 -0.000 0.000 0.312 36 W C -0.500 175.886 176.519 -0.222 0.000 1.061 36 W CA -0.377 56.686 57.345 -0.469 0.000 1.296 36 W CB 1.270 29.906 29.460 -1.375 0.000 1.223 36 W HN 0.320 nan 8.180 nan 0.000 0.421 37 S N 1.657 117.468 115.700 0.186 0.000 2.664 37 S HA 0.612 5.081 4.470 -0.000 0.000 0.304 37 S C -1.429 173.245 174.600 0.124 0.000 1.099 37 S CA -0.749 57.646 58.200 0.326 0.000 1.003 37 S CB 1.396 64.871 63.200 0.460 0.000 1.092 37 S HN 0.381 nan 8.310 nan 0.000 0.525 38 W N 0.915 122.343 121.300 0.212 0.000 2.785 38 W HA 0.727 5.387 4.660 -0.000 0.000 0.333 38 W C -1.000 175.514 176.519 -0.008 0.000 1.062 38 W CA -0.406 57.010 57.345 0.118 0.000 1.233 38 W CB 0.895 30.445 29.460 0.149 0.000 1.413 38 W HN 0.351 nan 8.180 nan 0.000 0.489 39 I N 2.763 123.492 120.570 0.265 0.000 2.828 39 I HA 0.577 4.747 4.170 -0.000 0.000 0.302 39 I C -0.307 175.959 176.117 0.248 0.000 1.101 39 I CA -1.251 60.176 61.300 0.211 0.000 1.031 39 I CB 2.127 40.211 38.000 0.141 0.000 1.231 39 I HN 0.421 nan 8.210 nan 0.000 0.427 40 R N 3.083 123.645 120.500 0.104 0.000 2.837 40 R HA 0.801 5.141 4.340 -0.000 0.000 0.271 40 R C -1.282 175.027 176.300 0.016 0.000 0.993 40 R CA -0.937 55.097 56.100 -0.109 0.000 0.931 40 R CB 1.934 31.868 30.300 -0.610 0.000 1.206 40 R HN 0.627 nan 8.270 nan 0.000 0.474 41 Q N 2.029 121.818 119.800 -0.018 0.000 2.444 41 Q HA 0.372 4.712 4.340 -0.000 0.000 0.251 41 Q C -2.600 173.406 176.000 0.010 0.000 0.939 41 Q CA -2.104 53.735 55.803 0.060 0.000 0.740 41 Q CB 2.318 31.167 28.738 0.185 0.000 1.308 41 Q HN 0.464 nan 8.270 nan 0.000 0.461 42 P HA 0.183 nan 4.420 nan 0.000 0.271 42 P C -2.556 174.770 177.300 0.044 0.000 1.216 42 P CA -1.310 61.803 63.100 0.022 0.000 0.776 42 P CB 0.067 31.782 31.700 0.026 0.000 0.881 43 P HA -0.015 nan 4.420 nan 0.000 0.255 43 P C 0.984 178.318 177.300 0.056 0.000 1.161 43 P CA 1.681 64.816 63.100 0.058 0.000 0.768 43 P CB -0.484 31.257 31.700 0.068 0.000 0.746 44 G N 1.893 110.725 108.800 0.052 0.000 2.147 44 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.244 44 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.244 44 G C 0.193 175.119 174.900 0.044 0.000 1.005 44 G CA 0.054 45.182 45.100 0.047 0.000 0.713 44 G HN 0.528 nan 8.290 nan 0.000 0.515 45 K N -1.196 119.232 120.400 0.046 0.000 2.047 45 K HA 0.694 5.014 4.320 -0.000 0.000 0.244 45 K C 1.018 177.647 176.600 0.049 0.000 1.048 45 K CA -0.464 55.850 56.287 0.045 0.000 0.871 45 K CB 0.934 33.460 32.500 0.043 0.000 1.445 45 K HN 0.252 nan 8.250 nan 0.000 0.514 46 G N 0.354 109.186 108.800 0.053 0.000 2.532 46 G HA2 0.513 4.473 3.960 -0.000 0.000 0.291 46 G HA3 0.513 4.473 3.960 -0.000 0.000 0.291 46 G C -0.819 174.129 174.900 0.081 0.000 1.349 46 G CA -0.708 44.429 45.100 0.061 0.000 1.038 46 G HN 0.260 nan 8.290 nan 0.000 0.518 47 L N -0.154 121.130 121.223 0.102 0.000 2.322 47 L HA 0.499 4.839 4.340 -0.000 0.000 0.279 47 L C 0.079 177.047 176.870 0.164 0.000 1.036 47 L CA -0.410 54.518 54.840 0.146 0.000 0.807 47 L CB 1.791 43.955 42.059 0.173 0.000 1.226 47 L HN 0.560 nan 8.230 nan 0.000 0.433 48 E N 2.254 122.559 120.200 0.175 0.000 2.241 48 E HA 0.138 4.488 4.350 -0.000 0.000 0.263 48 E C -1.642 175.116 176.600 0.264 0.000 0.882 48 E CA -0.798 55.720 56.400 0.196 0.000 0.769 48 E CB 1.367 31.138 29.700 0.118 0.000 1.185 48 E HN 0.491 nan 8.360 nan 0.000 0.415 49 W N 6.642 128.030 121.300 0.147 0.000 2.253 49 W HA 0.227 4.886 4.660 -0.000 0.000 0.322 49 W C -0.168 176.453 176.519 0.171 0.000 1.342 49 W CA -0.015 57.438 57.345 0.180 0.000 1.218 49 W CB 0.496 30.091 29.460 0.225 0.000 1.205 49 W HN 0.662 nan 8.180 nan 0.000 0.551 50 I N 4.383 124.697 120.570 -0.428 0.000 2.685 50 I HA 0.426 4.596 4.170 -0.000 0.000 0.251 50 I C 1.424 177.009 176.117 -0.886 0.000 1.102 50 I CA 0.775 61.812 61.300 -0.439 0.000 1.442 50 I CB -0.443 37.485 38.000 -0.121 0.000 1.194 50 I HN 0.577 nan 8.210 nan 0.000 0.448 51 G N -0.501 107.677 108.800 -1.037 0.000 2.317 51 G HA2 0.339 4.299 3.960 -0.000 0.000 0.293 51 G HA3 0.339 4.299 3.960 -0.000 0.000 0.293 51 G C -2.039 172.884 174.900 0.038 0.000 1.287 51 G CA -0.473 44.124 45.100 -0.838 0.000 0.850 51 G HN 0.184 nan 8.290 nan 0.000 0.515 52 Y N -1.418 119.007 120.300 0.207 0.000 2.609 52 Y HA 0.880 5.430 4.550 -0.000 0.000 0.342 52 Y C -0.891 175.146 175.900 0.229 0.000 1.058 52 Y CA -1.566 56.696 58.100 0.269 0.000 1.055 52 Y CB 2.079 40.658 38.460 0.198 0.000 1.292 52 Y HN 0.746 nan 8.280 nan 0.000 0.476 53 I N 1.945 122.876 120.570 0.603 0.000 2.689 53 I HA 0.509 4.679 4.170 -0.000 0.000 0.299 53 I C -1.941 174.600 176.117 0.708 0.000 1.059 53 I CA -1.049 60.573 61.300 0.536 0.000 1.055 53 I CB 2.035 40.290 38.000 0.425 0.000 1.243 53 I HN 0.790 nan 8.210 nan 0.000 0.425 54 Y N 5.920 126.519 120.300 0.498 0.000 2.524 54 Y HA 0.261 4.810 4.550 -0.000 0.000 0.344 54 Y C 0.260 176.433 175.900 0.455 0.000 1.012 54 Y CA -1.040 57.368 58.100 0.514 0.000 1.068 54 Y CB 1.183 39.963 38.460 0.534 0.000 1.249 54 Y HN 0.605 nan 8.280 nan 0.000 0.468 55 Y N 0.955 121.125 120.300 -0.216 0.000 2.384 55 Y HA -0.105 4.445 4.550 -0.000 0.000 0.289 55 Y C 1.901 177.722 175.900 -0.131 0.000 1.152 55 Y CA 1.349 59.352 58.100 -0.163 0.000 1.258 55 Y CB -1.547 36.793 38.460 -0.199 0.000 0.979 55 Y HN 0.443 nan 8.280 nan 0.000 0.549 56 S N -0.344 115.087 115.700 -0.447 0.000 2.507 56 S HA 0.140 4.610 4.470 -0.000 0.000 0.235 56 S C 1.992 176.576 174.600 -0.026 0.000 0.988 56 S CA 0.910 58.936 58.200 -0.289 0.000 0.944 56 S CB -1.085 62.116 63.200 0.002 0.000 0.762 56 S HN 1.215 nan 8.310 nan 0.000 0.526 57 G N 0.154 109.005 108.800 0.085 0.000 2.217 57 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.246 57 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.246 57 G C 0.248 175.241 174.900 0.156 0.000 0.990 57 G CA 0.139 45.309 45.100 0.118 0.000 0.627 57 G HN 0.693 nan 8.290 nan 0.000 0.522 58 S N 1.367 117.199 115.700 0.219 0.000 2.560 58 S HA 0.529 4.999 4.470 -0.000 0.000 0.284 58 S C 0.669 175.367 174.600 0.164 0.000 1.327 58 S CA 0.938 59.254 58.200 0.192 0.000 1.055 58 S CB 1.045 64.410 63.200 0.275 0.000 0.868 58 S HN 1.384 nan 8.310 nan 0.000 0.506 59 T N -0.226 114.288 114.554 -0.067 0.000 2.883 59 T HA 0.685 5.035 4.350 -0.000 0.000 0.296 59 T C -1.549 172.756 174.700 -0.658 0.000 1.117 59 T CA -0.966 60.931 62.100 -0.338 0.000 1.006 59 T CB 2.049 70.651 68.868 -0.444 0.000 1.191 59 T HN 0.416 nan 8.240 nan 0.000 0.508 60 D N -0.453 119.337 120.400 -1.016 0.000 2.879 60 D HA 0.472 5.112 4.640 -0.000 0.000 0.236 60 D C -1.675 174.260 176.300 -0.608 0.000 1.171 60 D CA -0.471 53.066 54.000 -0.771 0.000 0.868 60 D CB 1.578 42.013 40.800 -0.607 0.000 1.598 60 D HN 0.674 nan 8.370 nan 0.000 0.497 61 Y N 1.005 121.211 120.300 -0.158 0.000 2.524 61 Y HA 0.336 4.886 4.550 -0.000 0.000 0.344 61 Y C 0.884 176.716 175.900 -0.112 0.000 1.012 61 Y CA -1.396 56.565 58.100 -0.232 0.000 1.068 61 Y CB 1.505 39.876 38.460 -0.148 0.000 1.249 61 Y HN 0.259 nan 8.280 nan 0.000 0.468 62 N N 3.292 121.960 118.700 -0.053 0.000 2.452 62 N HA 0.059 4.799 4.740 -0.000 0.000 0.266 62 N C -1.996 173.584 175.510 0.117 0.000 1.209 62 N CA -1.401 51.730 53.050 0.135 0.000 0.929 62 N CB 1.213 39.769 38.487 0.114 0.000 1.063 62 N HN 0.378 nan 8.380 nan 0.000 0.472 63 P HA -0.158 nan 4.420 nan 0.000 0.217 63 P C 1.279 178.621 177.300 0.071 0.000 1.148 63 P CA 1.242 64.401 63.100 0.097 0.000 0.828 63 P CB 0.082 31.839 31.700 0.096 0.000 0.783 64 S N -1.116 114.633 115.700 0.081 0.000 2.462 64 S HA -0.151 4.319 4.470 -0.000 0.000 0.243 64 S C 1.634 176.255 174.600 0.035 0.000 1.003 64 S CA 1.126 59.363 58.200 0.062 0.000 0.970 64 S CB -1.464 61.783 63.200 0.078 0.000 0.762 64 S HN 0.133 nan 8.310 nan 0.000 0.510 65 L N 0.342 121.576 121.223 0.018 0.000 2.592 65 L HA 0.312 4.652 4.340 -0.000 0.000 0.227 65 L C 0.715 177.573 176.870 -0.020 0.000 1.127 65 L CA 0.029 54.861 54.840 -0.014 0.000 0.884 65 L CB -0.267 41.759 42.059 -0.055 0.000 1.065 65 L HN 0.194 nan 8.230 nan 0.000 0.457 66 K N -0.397 120.004 120.400 0.001 0.000 3.129 66 K HA -0.230 4.090 4.320 -0.000 0.000 0.273 66 K C 0.474 177.068 176.600 -0.011 0.000 1.123 66 K CA 0.503 56.792 56.287 0.002 0.000 0.800 66 K CB -1.964 30.536 32.500 0.000 0.000 1.238 66 K HN 0.299 nan 8.250 nan 0.000 0.492 67 S N -2.247 113.441 115.700 -0.019 0.000 3.482 67 S HA -0.216 4.254 4.470 -0.000 0.000 0.294 67 S C 0.844 175.396 174.600 -0.079 0.000 1.244 67 S CA 1.389 59.570 58.200 -0.031 0.000 0.911 67 S CB -0.828 62.372 63.200 0.001 0.000 1.070 67 S HN 0.539 nan 8.310 nan 0.000 0.614 68 R N 0.410 120.849 120.500 -0.102 0.000 2.297 68 R HA 0.137 4.477 4.340 -0.000 0.000 0.197 68 R C 0.827 177.014 176.300 -0.189 0.000 0.943 68 R CA 1.021 57.052 56.100 -0.116 0.000 1.038 68 R CB 0.119 30.368 30.300 -0.085 0.000 0.957 68 R HN 0.532 nan 8.270 nan 0.000 0.484 69 V N -2.075 117.657 119.914 -0.302 0.000 2.850 69 V HA 0.629 4.749 4.120 -0.000 0.000 0.315 69 V C -0.060 175.648 176.094 -0.643 0.000 1.064 69 V CA -0.629 61.390 62.300 -0.469 0.000 0.979 69 V CB 2.100 33.578 31.823 -0.576 0.000 1.039 69 V HN -0.160 nan 8.190 nan 0.000 0.452 70 T N 3.837 118.083 114.554 -0.514 0.000 3.041 70 T HA 0.665 5.015 4.350 -0.000 0.000 0.321 70 T C -0.793 173.828 174.700 -0.132 0.000 1.184 70 T CA -0.412 61.515 62.100 -0.288 0.000 1.050 70 T CB 1.557 70.344 68.868 -0.136 0.000 1.159 70 T HN 0.777 nan 8.240 nan 0.000 0.469 71 M N 2.198 121.869 119.600 0.118 0.000 2.572 71 M HA 0.721 5.201 4.480 -0.000 0.000 0.299 71 M C -0.479 175.969 176.300 0.245 0.000 1.205 71 M CA -0.655 54.780 55.300 0.224 0.000 0.876 71 M CB 2.578 35.429 32.600 0.419 0.000 1.728 71 M HN 0.772 nan 8.290 nan 0.000 0.458 72 S N 0.455 116.310 115.700 0.260 0.000 2.705 72 S HA 0.906 5.376 4.470 -0.000 0.000 0.280 72 S C -1.432 173.326 174.600 0.264 0.000 1.174 72 S CA -0.845 57.486 58.200 0.218 0.000 0.823 72 S CB 1.976 65.257 63.200 0.135 0.000 1.162 72 S HN 0.474 nan 8.310 nan 0.000 0.487 73 V N 1.062 121.092 119.914 0.194 0.000 2.841 73 V HA 0.649 4.769 4.120 -0.000 0.000 0.310 73 V C -1.640 174.520 176.094 0.109 0.000 1.090 73 V CA -0.472 61.934 62.300 0.177 0.000 0.930 73 V CB 2.040 33.959 31.823 0.159 0.000 1.014 73 V HN 1.039 nan 8.190 nan 0.000 0.425 74 D N 2.062 122.512 120.400 0.084 0.000 2.375 74 D HA 0.201 4.841 4.640 -0.000 0.000 0.259 74 D C 1.232 177.549 176.300 0.027 0.000 1.235 74 D CA 0.255 54.285 54.000 0.049 0.000 0.924 74 D CB 1.745 42.568 40.800 0.039 0.000 1.143 74 D HN 0.684 nan 8.370 nan 0.000 0.529 75 T N -0.059 114.511 114.554 0.028 0.000 2.849 75 T HA -0.220 4.130 4.350 -0.000 0.000 0.270 75 T C 1.851 176.554 174.700 0.006 0.000 1.066 75 T CA 1.716 63.825 62.100 0.015 0.000 1.130 75 T CB -0.054 68.832 68.868 0.030 0.000 0.864 75 T HN 0.214 nan 8.240 nan 0.000 0.481 76 S N 2.179 117.885 115.700 0.010 0.000 2.365 76 S HA -0.178 4.292 4.470 -0.000 0.000 0.221 76 S C 1.882 176.480 174.600 -0.003 0.000 1.037 76 S CA 1.400 59.603 58.200 0.005 0.000 1.060 76 S CB -0.429 62.775 63.200 0.007 0.000 0.974 76 S HN 0.705 nan 8.310 nan 0.000 0.427 77 K N 0.712 121.109 120.400 -0.005 0.000 2.417 77 K HA 0.206 4.526 4.320 -0.000 0.000 0.196 77 K C 0.233 176.817 176.600 -0.026 0.000 1.023 77 K CA 0.230 56.509 56.287 -0.013 0.000 1.122 77 K CB -0.152 32.342 32.500 -0.010 0.000 0.850 77 K HN 0.511 nan 8.250 nan 0.000 0.521 78 N N 2.634 121.314 118.700 -0.033 0.000 2.708 78 N HA -0.191 4.549 4.740 -0.000 0.000 0.255 78 N C -1.555 173.909 175.510 -0.077 0.000 1.046 78 N CA 0.777 53.785 53.050 -0.069 0.000 0.715 78 N CB -0.678 37.764 38.487 -0.075 0.000 0.895 78 N HN 0.321 nan 8.380 nan 0.000 0.545 79 Q N 0.254 120.035 119.800 -0.033 0.000 2.379 79 Q HA 0.630 4.970 4.340 -0.000 0.000 0.278 79 Q C -0.772 175.305 176.000 0.129 0.000 1.068 79 Q CA -0.955 54.850 55.803 0.004 0.000 0.816 79 Q CB 1.556 30.291 28.738 -0.005 0.000 1.387 79 Q HN 0.312 nan 8.270 nan 0.000 0.413 80 F N -1.587 118.354 119.950 -0.014 0.000 2.611 80 F HA 0.927 5.454 4.527 -0.000 0.000 0.324 80 F C -0.583 175.406 175.800 0.315 0.000 1.061 80 F CA -0.863 57.214 58.000 0.127 0.000 0.954 80 F CB 1.781 40.864 39.000 0.140 0.000 1.301 80 F HN 0.367 nan 8.300 nan 0.000 0.482 81 S N 0.798 116.750 115.700 0.420 0.000 2.651 81 S HA 0.819 5.289 4.470 -0.000 0.000 0.279 81 S C -2.029 172.590 174.600 0.031 0.000 1.148 81 S CA -0.639 57.680 58.200 0.199 0.000 0.837 81 S CB 2.047 65.291 63.200 0.072 0.000 1.138 81 S HN 0.922 nan 8.310 nan 0.000 0.478 82 L N 1.170 122.172 121.223 -0.369 0.000 2.464 82 L HA 0.862 5.202 4.340 -0.000 0.000 0.266 82 L C -0.871 175.741 176.870 -0.430 0.000 0.965 82 L CA -0.163 54.323 54.840 -0.590 0.000 0.833 82 L CB 1.105 42.338 42.059 -1.376 0.000 1.296 82 L HN 0.666 nan 8.230 nan 0.000 0.405 83 K N 4.030 124.239 120.400 -0.319 0.000 2.463 83 K HA 0.841 5.161 4.320 -0.000 0.000 0.255 83 K C -1.615 174.831 176.600 -0.256 0.000 0.942 83 K CA -0.235 55.897 56.287 -0.258 0.000 0.814 83 K CB 1.801 34.197 32.500 -0.173 0.000 1.122 83 K HN 0.564 nan 8.250 nan 0.000 0.425 84 V N 3.392 123.163 119.914 -0.238 0.000 2.407 84 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 84 V C -0.259 175.752 176.094 -0.138 0.000 1.018 84 V CA -1.139 61.049 62.300 -0.186 0.000 0.842 84 V CB 0.963 32.689 31.823 -0.161 0.000 0.996 84 V HN 1.079 nan 8.190 nan 0.000 0.426 85 N N 1.771 120.403 118.700 -0.113 0.000 2.476 85 N HA 0.388 5.128 4.740 -0.000 0.000 0.276 85 N C 0.097 175.569 175.510 -0.063 0.000 1.204 85 N CA -0.276 52.723 53.050 -0.085 0.000 0.974 85 N CB 1.167 39.608 38.487 -0.075 0.000 1.204 85 N HN 0.489 nan 8.380 nan 0.000 0.543 86 S N -1.842 113.829 115.700 -0.050 0.000 3.447 86 S HA -0.112 4.358 4.470 -0.000 0.000 0.371 86 S C 0.205 174.787 174.600 -0.030 0.000 0.951 86 S CA 0.554 58.733 58.200 -0.036 0.000 1.269 86 S CB -2.568 60.613 63.200 -0.031 0.000 0.919 86 S HN 0.951 nan 8.310 nan 0.000 0.516 87 V N -0.504 119.391 119.914 -0.031 0.000 2.881 87 V HA 0.851 4.971 4.120 -0.000 0.000 0.303 87 V C 0.679 176.768 176.094 -0.008 0.000 1.070 87 V CA 0.151 62.441 62.300 -0.018 0.000 1.074 87 V CB 1.517 33.326 31.823 -0.022 0.000 1.012 87 V HN 0.729 nan 8.190 nan 0.000 0.482 88 T N -0.059 114.498 114.554 0.004 0.000 2.831 88 T HA 0.745 5.095 4.350 -0.000 0.000 0.287 88 T C 1.151 175.863 174.700 0.020 0.000 1.070 88 T CA -0.241 61.863 62.100 0.005 0.000 1.010 88 T CB 1.383 70.252 68.868 0.002 0.000 1.264 88 T HN 1.383 nan 8.240 nan 0.000 0.532 89 A N 0.448 123.278 122.820 0.016 0.000 1.958 89 A HA 0.046 4.365 4.320 -0.000 0.000 0.221 89 A C 2.516 180.124 177.584 0.040 0.000 1.178 89 A CA 2.495 54.549 52.037 0.029 0.000 0.642 89 A CB -1.666 17.343 19.000 0.014 0.000 0.816 89 A HN 1.461 nan 8.150 nan 0.000 0.453 90 A N -0.638 122.201 122.820 0.032 0.000 2.131 90 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 90 A C 1.448 179.061 177.584 0.049 0.000 1.158 90 A CA 1.600 53.658 52.037 0.035 0.000 0.665 90 A CB -0.357 18.658 19.000 0.025 0.000 0.795 90 A HN 0.562 nan 8.150 nan 0.000 0.460 91 D N -0.668 119.772 120.400 0.066 0.000 2.349 91 D HA 0.028 4.668 4.640 -0.000 0.000 0.214 91 D C -0.094 176.309 176.300 0.171 0.000 1.063 91 D CA 0.295 54.363 54.000 0.112 0.000 0.847 91 D CB -0.017 40.843 40.800 0.100 0.000 0.933 91 D HN 0.187 nan 8.370 nan 0.000 0.513 92 T N 1.778 116.407 114.554 0.125 0.000 2.793 92 T HA 0.382 4.732 4.350 -0.000 0.000 0.289 92 T C 0.186 174.963 174.700 0.128 0.000 0.956 92 T CA 0.108 62.294 62.100 0.143 0.000 1.177 92 T CB 0.695 69.633 68.868 0.116 0.000 0.897 92 T HN 0.138 nan 8.240 nan 0.000 0.533 93 A N 3.258 126.185 122.820 0.179 0.000 2.566 93 A HA 0.620 4.940 4.320 -0.000 0.000 0.290 93 A C -1.032 176.605 177.584 0.088 0.000 1.071 93 A CA -0.800 51.262 52.037 0.041 0.000 0.658 93 A CB 0.997 19.857 19.000 -0.232 0.000 1.285 93 A HN 0.536 nan 8.150 nan 0.000 0.427 94 V N 1.505 121.398 119.914 -0.035 0.000 2.408 94 V HA 0.341 4.461 4.120 -0.000 0.000 0.267 94 V C -1.044 174.931 176.094 -0.199 0.000 1.047 94 V CA 0.049 62.301 62.300 -0.080 0.000 0.937 94 V CB 0.066 31.792 31.823 -0.162 0.000 0.999 94 V HN 0.628 nan 8.190 nan 0.000 0.472 95 Y N 4.635 124.852 120.300 -0.138 0.000 2.326 95 Y HA 0.524 5.074 4.550 -0.000 0.000 0.337 95 Y C -0.125 175.742 175.900 -0.056 0.000 1.023 95 Y CA -0.541 57.565 58.100 0.009 0.000 1.143 95 Y CB 0.908 39.426 38.460 0.098 0.000 1.183 95 Y HN 0.529 nan 8.280 nan 0.000 0.485 96 Y N 2.049 122.570 120.300 0.368 0.000 2.360 96 Y HA 0.476 5.026 4.550 -0.000 0.000 0.337 96 Y C 0.371 176.325 175.900 0.090 0.000 1.039 96 Y CA -1.220 57.041 58.100 0.269 0.000 1.109 96 Y CB 1.083 39.751 38.460 0.347 0.000 1.201 96 Y HN 0.697 nan 8.280 nan 0.000 0.458 97 c N 1.016 119.548 118.600 -0.112 0.000 2.351 97 c HA 1.007 5.577 4.570 -0.000 0.000 0.359 97 c C 0.086 174.014 174.090 -0.269 0.000 1.193 97 c CA -0.588 55.369 56.329 -0.619 0.000 2.270 97 c CB 0.173 41.963 42.510 -1.201 0.000 2.369 97 c HN 1.031 nan 8.230 nan 0.000 0.553 98 A N 2.121 124.800 122.820 -0.235 0.000 2.610 98 A HA 0.840 5.160 4.320 -0.000 0.000 0.291 98 A C -1.045 176.513 177.584 -0.043 0.000 1.086 98 A CA -0.698 51.134 52.037 -0.342 0.000 0.677 98 A CB 1.215 19.550 19.000 -1.109 0.000 1.278 98 A HN 1.049 nan 8.150 nan 0.000 0.414 99 R N 0.660 121.141 120.500 -0.032 0.000 2.514 99 R HA 0.657 4.997 4.340 -0.000 0.000 0.301 99 R C -1.702 174.606 176.300 0.013 0.000 0.962 99 R CA -0.388 55.657 56.100 -0.091 0.000 0.882 99 R CB 1.629 31.859 30.300 -0.118 0.000 1.143 99 R HN 0.520 nan 8.270 nan 0.000 0.452 100 V N 3.099 122.966 119.914 -0.079 0.000 2.347 100 V HA 0.168 4.288 4.120 -0.000 0.000 0.280 100 V C 0.136 176.169 176.094 -0.102 0.000 1.021 100 V CA -0.527 61.715 62.300 -0.097 0.000 0.847 100 V CB 1.490 33.234 31.823 -0.132 0.000 0.990 100 V HN 0.791 nan 8.190 nan 0.000 0.444 101 S N 5.427 121.122 115.700 -0.009 0.000 2.494 101 S HA 0.303 4.772 4.470 -0.000 0.000 0.312 101 S C 1.216 175.692 174.600 -0.207 0.000 1.121 101 S CA -0.519 57.701 58.200 0.033 0.000 1.068 101 S CB -0.208 63.087 63.200 0.158 0.000 1.141 101 S HN 0.553 nan 8.310 nan 0.000 0.527 102 I N 3.672 123.975 120.570 -0.444 0.000 2.264 102 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 102 I C 1.026 176.759 176.117 -0.640 0.000 1.111 102 I CA 1.528 62.429 61.300 -0.665 0.000 1.382 102 I CB -0.257 37.105 38.000 -1.065 0.000 1.060 102 I HN 0.610 nan 8.210 nan 0.000 0.418 103 F N 0.254 120.061 119.950 -0.238 0.000 2.727 103 F HA 0.260 4.787 4.527 -0.000 0.000 0.302 103 F C 1.581 177.311 175.800 -0.118 0.000 1.097 103 F CA 0.031 57.930 58.000 -0.169 0.000 1.330 103 F CB -0.309 38.587 39.000 -0.172 0.000 1.084 103 F HN -0.081 nan 8.300 nan 0.000 0.578 104 G N 0.026 108.827 108.800 0.003 0.000 3.410 104 G HA2 0.228 4.188 3.960 -0.000 0.000 0.189 104 G HA3 0.228 4.188 3.960 -0.000 0.000 0.189 104 G C 1.221 176.104 174.900 -0.028 0.000 1.404 104 G CA 0.360 45.467 45.100 0.012 0.000 0.898 104 G HN 0.013 nan 8.290 nan 0.000 0.650 105 V N -1.247 118.652 119.914 -0.024 0.000 2.594 105 V HA 0.243 4.363 4.120 -0.000 0.000 0.253 105 V C 2.008 178.053 176.094 -0.082 0.000 1.069 105 V CA 1.965 64.240 62.300 -0.042 0.000 1.082 105 V CB -0.821 30.984 31.823 -0.029 0.000 0.680 105 V HN 2.232 nan 8.190 nan 0.000 0.469 106 G N -0.680 108.052 108.800 -0.114 0.000 2.159 106 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.256 106 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.256 106 G C 0.271 175.040 174.900 -0.218 0.000 0.977 106 G CA 0.756 45.749 45.100 -0.178 0.000 0.652 106 G HN 1.172 nan 8.290 nan 0.000 0.531 107 T N -1.031 113.405 114.554 -0.195 0.000 2.864 107 T HA 0.644 4.994 4.350 -0.000 0.000 0.289 107 T C -0.398 174.180 174.700 -0.203 0.000 1.082 107 T CA -0.748 61.181 62.100 -0.285 0.000 1.009 107 T CB 0.599 69.364 68.868 -0.173 0.000 1.234 107 T HN 0.400 nan 8.240 nan 0.000 0.526 108 F N 3.143 123.096 119.950 0.005 0.000 2.571 108 F HA 0.191 4.718 4.527 -0.000 0.000 0.384 108 F C 1.486 177.334 175.800 0.081 0.000 1.058 108 F CA -0.211 57.774 58.000 -0.026 0.000 1.200 108 F CB 0.356 39.302 39.000 -0.091 0.000 1.077 108 F HN 0.625 nan 8.300 nan 0.000 0.558 109 D N 1.007 121.517 120.400 0.184 0.000 2.929 109 D HA 0.001 4.641 4.640 -0.000 0.000 0.291 109 D C -0.339 175.965 176.300 0.006 0.000 1.086 109 D CA 0.368 54.403 54.000 0.058 0.000 0.971 109 D CB -0.512 40.219 40.800 -0.115 0.000 1.275 109 D HN 0.327 nan 8.370 nan 0.000 0.469 110 Y N -0.177 120.215 120.300 0.154 0.000 2.326 110 Y HA 0.442 4.992 4.550 -0.000 0.000 0.337 110 Y C -0.365 175.629 175.900 0.156 0.000 1.023 110 Y CA -0.887 57.320 58.100 0.178 0.000 1.143 110 Y CB 0.919 39.437 38.460 0.097 0.000 1.183 110 Y HN -0.102 nan 8.280 nan 0.000 0.485 111 W N 1.055 122.454 121.300 0.166 0.000 2.719 111 W HA 0.685 5.345 4.660 -0.000 0.000 0.352 111 W C 0.437 177.044 176.519 0.147 0.000 1.085 111 W CA -1.158 56.251 57.345 0.105 0.000 1.187 111 W CB 1.086 30.535 29.460 -0.018 0.000 1.417 111 W HN 0.657 nan 8.180 nan 0.000 0.557 112 G N 0.298 109.323 108.800 0.375 0.000 2.563 112 G HA2 0.302 4.262 3.960 -0.000 0.000 0.283 112 G HA3 0.302 4.262 3.960 -0.000 0.000 0.283 112 G C 0.251 175.360 174.900 0.347 0.000 1.309 112 G CA -0.389 44.880 45.100 0.282 0.000 1.022 112 G HN 0.542 nan 8.290 nan 0.000 0.501 113 Q N -1.003 118.937 119.800 0.233 0.000 2.230 113 Q HA 0.373 4.713 4.340 -0.000 0.000 0.202 113 Q C 1.142 177.269 176.000 0.211 0.000 0.963 113 Q CA 0.584 56.513 55.803 0.209 0.000 0.866 113 Q CB -0.187 28.622 28.738 0.119 0.000 0.931 113 Q HN 1.497 nan 8.270 nan 0.000 0.452 114 G N -0.733 108.139 108.800 0.120 0.000 2.712 114 G HA2 0.019 3.979 3.960 -0.000 0.000 0.686 114 G HA3 0.019 3.979 3.960 -0.000 0.000 0.686 114 G C -0.837 174.007 174.900 -0.093 0.000 1.181 114 G CA -0.366 44.606 45.100 -0.214 0.000 0.762 114 G HN 0.334 nan 8.290 nan 0.000 0.641 115 T N 0.736 115.239 114.554 -0.085 0.000 2.991 115 T HA 0.542 4.891 4.350 -0.000 0.000 0.303 115 T C -0.355 174.367 174.700 0.036 0.000 1.015 115 T CA -0.395 61.706 62.100 0.001 0.000 1.007 115 T CB 1.132 70.022 68.868 0.036 0.000 1.034 115 T HN 1.639 nan 8.240 nan 0.000 0.446 116 L N 6.995 128.233 121.223 0.025 0.000 2.369 116 L HA 0.598 4.938 4.340 -0.000 0.000 0.279 116 L C -0.826 176.082 176.870 0.064 0.000 1.108 116 L CA 0.146 55.018 54.840 0.054 0.000 0.852 116 L CB 0.398 42.473 42.059 0.027 0.000 1.169 116 L HN 0.455 nan 8.230 nan 0.000 0.452 117 V N 4.505 124.494 119.914 0.125 0.000 2.347 117 V HA 0.409 4.529 4.120 -0.000 0.000 0.280 117 V C 0.220 176.379 176.094 0.108 0.000 1.021 117 V CA -0.485 61.852 62.300 0.062 0.000 0.847 117 V CB 1.260 33.038 31.823 -0.076 0.000 0.990 117 V HN 0.820 nan 8.190 nan 0.000 0.444 118 T N 4.652 119.260 114.554 0.090 0.000 2.756 118 T HA 0.443 4.793 4.350 -0.000 0.000 0.290 118 T C -0.108 174.670 174.700 0.130 0.000 0.985 118 T CA -0.350 61.830 62.100 0.133 0.000 0.955 118 T CB 1.405 70.377 68.868 0.174 0.000 0.930 118 T HN 0.326 nan 8.240 nan 0.000 0.451 119 V N 3.864 123.846 119.914 0.113 0.000 2.385 119 V HA 0.685 4.805 4.120 -0.000 0.000 0.269 119 V C 0.280 176.422 176.094 0.079 0.000 1.043 119 V CA -0.178 62.170 62.300 0.080 0.000 0.906 119 V CB 0.819 32.672 31.823 0.051 0.000 0.995 119 V HN 0.989 nan 8.190 nan 0.000 0.467 120 S N 3.076 118.820 115.700 0.073 0.000 2.565 120 S HA 0.338 4.808 4.470 -0.000 0.000 0.274 120 S C 0.413 174.993 174.600 -0.033 0.000 1.144 120 S CA 0.084 58.288 58.200 0.007 0.000 0.849 120 S CB 2.012 65.217 63.200 0.008 0.000 1.103 120 S HN 0.940 nan 8.310 nan 0.000 0.455 121 S N 1.962 117.598 115.700 -0.107 0.000 2.557 121 S HA 0.552 5.022 4.470 -0.000 0.000 0.223 121 S C 0.800 175.300 174.600 -0.167 0.000 0.969 121 S CA 0.176 58.317 58.200 -0.098 0.000 0.927 121 S CB -0.121 63.032 63.200 -0.078 0.000 0.806 121 S HN 1.250 nan 8.310 nan 0.000 0.489 122 A N 1.585 124.187 122.820 -0.364 0.000 2.366 122 A HA 0.681 5.001 4.320 -0.000 0.000 0.249 122 A C 0.416 177.835 177.584 -0.276 0.000 1.084 122 A CA -0.404 51.333 52.037 -0.500 0.000 0.794 122 A CB 0.349 18.756 19.000 -0.988 0.000 1.034 122 A HN 0.449 nan 8.150 nan 0.000 0.491 123 S N -0.346 115.302 115.700 -0.086 0.000 2.681 123 S HA 0.519 4.989 4.470 -0.000 0.000 0.299 123 S C 0.028 174.808 174.600 0.300 0.000 1.113 123 S CA -0.602 57.675 58.200 0.127 0.000 1.013 123 S CB 1.263 64.503 63.200 0.067 0.000 1.076 123 S HN 0.749 nan 8.310 nan 0.000 0.534 124 T N 2.792 117.528 114.554 0.303 0.000 2.871 124 T HA 0.461 4.811 4.350 -0.000 0.000 0.296 124 T C 0.236 175.077 174.700 0.235 0.000 0.998 124 T CA -0.055 62.223 62.100 0.297 0.000 1.162 124 T CB -0.396 68.576 68.868 0.173 0.000 0.947 124 T HN 0.777 nan 8.240 nan 0.000 0.536 125 K N 1.637 122.207 120.400 0.284 0.000 2.498 125 K HA 0.748 5.068 4.320 -0.000 0.000 0.254 125 K C 0.050 176.785 176.600 0.225 0.000 0.933 125 K CA -0.506 55.902 56.287 0.201 0.000 0.806 125 K CB 1.655 34.245 32.500 0.151 0.000 1.301 125 K HN 0.889 nan 8.250 nan 0.000 0.432 126 G N 2.819 111.716 108.800 0.163 0.000 2.476 126 G HA2 0.636 4.596 3.960 -0.000 0.000 0.269 126 G HA3 0.636 4.596 3.960 -0.000 0.000 0.269 126 G C -2.225 172.692 174.900 0.029 0.000 1.195 126 G CA -1.093 44.085 45.100 0.130 0.000 0.843 126 G HN 0.580 nan 8.290 nan 0.000 0.545 127 P HA 0.261 nan 4.420 nan 0.000 0.279 127 P C -0.210 177.020 177.300 -0.116 0.000 1.252 127 P CA -0.400 62.666 63.100 -0.057 0.000 0.811 127 P CB 1.493 33.104 31.700 -0.148 0.000 1.035 128 S N -0.085 115.499 115.700 -0.193 0.000 2.565 128 S HA 0.522 4.992 4.470 -0.000 0.000 0.290 128 S C -0.200 174.084 174.600 -0.526 0.000 1.150 128 S CA -0.755 57.219 58.200 -0.376 0.000 1.058 128 S CB 0.922 63.822 63.200 -0.499 0.000 1.032 128 S HN 0.223 nan 8.310 nan 0.000 0.510 129 V N 3.224 122.851 119.914 -0.479 0.000 2.334 129 V HA 0.491 4.611 4.120 -0.000 0.000 0.281 129 V C -1.236 174.690 176.094 -0.280 0.000 1.016 129 V CA -0.543 61.559 62.300 -0.329 0.000 0.832 129 V CB 0.048 31.762 31.823 -0.181 0.000 0.999 129 V HN 0.799 nan 8.190 nan 0.000 0.439 130 F N 6.372 126.338 119.950 0.027 0.000 2.450 130 F HA 0.635 5.162 4.527 0.000 0.000 0.332 130 F C -1.997 173.833 175.800 0.050 0.000 1.093 130 F CA -3.072 54.949 58.000 0.036 0.000 1.003 130 F CB 1.783 40.808 39.000 0.041 0.000 1.151 130 F HN 0.283 nan 8.300 nan 0.000 0.474 131 P HA 0.204 nan 4.420 nan 0.000 0.279 131 P C -1.044 176.353 177.300 0.162 0.000 1.239 131 P CA -0.292 62.920 63.100 0.187 0.000 0.789 131 P CB 1.325 33.114 31.700 0.149 0.000 0.933 132 L N 2.818 124.139 121.223 0.163 0.000 2.294 132 L HA 0.556 4.895 4.340 -0.000 0.000 0.283 132 L C 0.483 177.414 176.870 0.101 0.000 1.015 132 L CA -0.806 54.108 54.840 0.124 0.000 0.831 132 L CB 0.413 42.556 42.059 0.140 0.000 1.217 132 L HN 0.433 nan 8.230 nan 0.000 0.420 133 A N 6.278 129.140 122.820 0.070 0.000 2.324 133 A HA 0.955 5.275 4.320 -0.000 0.000 0.330 133 A C -2.191 175.412 177.584 0.031 0.000 1.165 133 A CA -0.940 51.130 52.037 0.056 0.000 0.813 133 A CB 0.568 19.600 19.000 0.053 0.000 1.197 133 A HN 0.546 nan 8.150 nan 0.000 0.484 134 P HA 0.651 nan 4.420 nan 0.000 0.317 134 P C -0.129 177.176 177.300 0.008 0.000 1.307 134 P CA -0.087 63.014 63.100 0.001 0.000 0.749 134 P CB 0.608 32.297 31.700 -0.019 0.000 1.377 143 T N 0.775 115.319 114.554 -0.017 0.000 2.916 143 T HA 0.738 5.088 4.350 -0.000 0.000 0.298 143 T C -0.591 174.088 174.700 -0.036 0.000 1.031 143 T CA 0.233 62.316 62.100 -0.029 0.000 0.993 143 T CB 2.068 70.919 68.868 -0.028 0.000 1.045 143 T HN 0.832 nan 8.240 nan 0.000 0.454 144 A N 1.910 124.696 122.820 -0.057 0.000 2.355 144 A HA 0.950 5.270 4.320 -0.000 0.000 0.324 144 A C -0.420 177.102 177.584 -0.104 0.000 1.117 144 A CA -0.853 51.143 52.037 -0.067 0.000 0.785 144 A CB 1.184 20.145 19.000 -0.065 0.000 1.254 144 A HN 1.078 nan 8.150 nan 0.000 0.453 145 A N 1.611 124.381 122.820 -0.083 0.000 2.337 145 A HA 0.830 5.150 4.320 -0.000 0.000 0.329 145 A C -0.425 177.103 177.584 -0.093 0.000 1.146 145 A CA -0.445 51.534 52.037 -0.097 0.000 0.800 145 A CB 0.504 19.479 19.000 -0.041 0.000 1.220 145 A HN 1.979 nan 8.150 nan 0.000 0.472 146 L N -0.276 120.865 121.223 -0.136 0.000 2.568 146 L HA 1.042 5.382 4.340 -0.000 0.000 0.257 146 L C -0.198 176.648 176.870 -0.039 0.000 1.024 146 L CA -0.402 54.398 54.840 -0.068 0.000 0.854 146 L CB 1.670 43.685 42.059 -0.074 0.000 1.460 146 L HN 1.254 nan 8.230 nan 0.000 0.409 147 G N -0.530 108.365 108.800 0.158 0.000 2.500 147 G HA2 0.570 4.530 3.960 -0.000 0.000 0.299 147 G HA3 0.570 4.530 3.960 -0.000 0.000 0.299 147 G C -1.518 173.644 174.900 0.436 0.000 1.242 147 G CA -0.043 45.309 45.100 0.421 0.000 0.859 147 G HN 1.422 nan 8.290 nan 0.000 0.481 148 c N -1.274 117.566 118.600 0.400 0.000 2.888 148 c HA 0.845 5.415 4.570 -0.000 0.000 0.308 148 c C -0.811 173.397 174.090 0.196 0.000 1.213 148 c CA -1.088 55.376 56.329 0.224 0.000 1.461 148 c CB 0.615 43.177 42.510 0.087 0.000 1.934 148 c HN 1.178 nan 8.230 nan 0.000 0.474 149 L N 3.340 124.678 121.223 0.191 0.000 2.287 149 L HA 0.755 5.095 4.340 -0.000 0.000 0.287 149 L C -0.453 176.498 176.870 0.135 0.000 1.022 149 L CA -0.151 54.804 54.840 0.192 0.000 0.814 149 L CB 1.421 43.620 42.059 0.234 0.000 1.217 149 L HN 0.721 nan 8.230 nan 0.000 0.420 150 V N 5.253 125.242 119.914 0.125 0.000 2.320 150 V HA 0.413 4.532 4.120 -0.000 0.000 0.265 150 V C 0.152 176.375 176.094 0.214 0.000 1.048 150 V CA -0.538 61.809 62.300 0.078 0.000 0.865 150 V CB 0.447 32.267 31.823 -0.005 0.000 1.043 150 V HN 0.759 nan 8.190 nan 0.000 0.474 151 K N 3.009 123.485 120.400 0.128 0.000 2.207 151 K HA 0.435 4.755 4.320 -0.000 0.000 0.255 151 K C -0.652 176.032 176.600 0.140 0.000 0.941 151 K CA -0.562 55.819 56.287 0.156 0.000 0.825 151 K CB 0.977 33.585 32.500 0.181 0.000 1.119 151 K HN 0.670 nan 8.250 nan 0.000 0.430 152 D N 2.505 122.957 120.400 0.088 0.000 2.956 152 D HA -0.228 4.412 4.640 -0.000 0.000 0.240 152 D C -1.252 175.104 176.300 0.095 0.000 1.141 152 D CA 1.228 55.250 54.000 0.036 0.000 0.820 152 D CB -1.281 39.545 40.800 0.043 0.000 0.988 152 D HN 0.488 nan 8.370 nan 0.000 0.417 153 Y N -1.361 118.962 120.300 0.037 0.000 2.570 153 Y HA 0.818 5.367 4.550 -0.000 0.000 0.345 153 Y C -0.966 175.083 175.900 0.249 0.000 1.014 153 Y CA -1.758 56.334 58.100 -0.013 0.000 1.063 153 Y CB 1.659 39.914 38.460 -0.341 0.000 1.272 153 Y HN -0.014 nan 8.280 nan 0.000 0.477 154 F N 3.312 123.406 119.950 0.241 0.000 2.654 154 F HA 0.628 5.155 4.527 -0.000 0.000 0.314 154 F C -2.984 173.048 175.800 0.386 0.000 1.116 154 F CA -2.075 56.112 58.000 0.313 0.000 1.017 154 F CB 2.246 41.354 39.000 0.180 0.000 1.285 154 F HN 0.458 nan 8.300 nan 0.000 0.448 155 P HA 0.324 nan 4.420 nan 0.000 0.306 155 P C -0.008 177.232 177.300 -0.099 0.000 1.309 155 P CA 0.534 63.111 63.100 -0.871 0.000 0.759 155 P CB 0.426 31.593 31.700 -0.887 0.000 1.314 156 E N -1.215 118.836 120.200 -0.248 0.000 2.204 156 E HA 0.009 4.359 4.350 -0.000 0.000 0.194 156 E C -1.226 175.349 176.600 -0.042 0.000 0.989 156 E CA 0.860 57.094 56.400 -0.278 0.000 0.824 156 E CB -2.363 27.091 29.700 -0.410 0.000 0.756 156 E HN 0.550 nan 8.360 nan 0.000 0.477 157 P HA 0.419 nan 4.420 nan 0.000 0.297 157 P C -0.382 176.944 177.300 0.044 0.000 1.319 157 P CA -0.352 62.751 63.100 0.005 0.000 0.810 157 P CB 1.372 33.048 31.700 -0.040 0.000 0.947 158 V N 0.541 120.425 119.914 -0.051 0.000 3.096 158 V HA 0.923 5.043 4.120 -0.000 0.000 0.319 158 V C -0.099 175.942 176.094 -0.089 0.000 1.103 158 V CA -0.811 61.404 62.300 -0.142 0.000 1.016 158 V CB 1.579 33.146 31.823 -0.428 0.000 1.090 158 V HN 0.665 nan 8.190 nan 0.000 0.449 159 T N -0.708 113.789 114.554 -0.094 0.000 2.886 159 T HA 0.800 5.150 4.350 -0.000 0.000 0.292 159 T C -0.819 173.828 174.700 -0.088 0.000 1.012 159 T CA -0.653 61.406 62.100 -0.069 0.000 0.982 159 T CB 1.412 70.248 68.868 -0.055 0.000 1.018 159 T HN 0.862 nan 8.240 nan 0.000 0.451 160 V N 2.604 122.479 119.914 -0.065 0.000 2.540 160 V HA 0.850 4.970 4.120 -0.000 0.000 0.302 160 V C 0.037 176.086 176.094 -0.075 0.000 1.035 160 V CA -0.732 61.505 62.300 -0.105 0.000 0.873 160 V CB 1.535 33.318 31.823 -0.066 0.000 0.992 160 V HN 1.271 nan 8.190 nan 0.000 0.428 161 S N 2.649 118.250 115.700 -0.165 0.000 2.627 161 S HA 0.823 5.293 4.470 -0.000 0.000 0.283 161 S C -1.804 172.661 174.600 -0.225 0.000 1.127 161 S CA -0.799 57.361 58.200 -0.068 0.000 0.863 161 S CB 1.888 65.071 63.200 -0.030 0.000 1.121 161 S HN 0.528 nan 8.310 nan 0.000 0.479 162 W N 1.109 122.419 121.300 0.017 0.000 2.632 162 W HA 0.531 5.191 4.660 -0.000 0.000 0.328 162 W C 0.754 177.297 176.519 0.040 0.000 1.044 162 W CA -0.016 57.353 57.345 0.040 0.000 1.225 162 W CB 1.157 30.650 29.460 0.055 0.000 1.396 162 W HN 0.958 nan 8.180 nan 0.000 0.499 163 N N 0.555 119.412 118.700 0.263 0.000 2.309 163 N HA -0.349 4.391 4.740 -0.000 0.000 0.227 163 N C 0.808 176.356 175.510 0.064 0.000 0.815 163 N CA 2.651 55.788 53.050 0.145 0.000 2.729 163 N CB -1.177 37.396 38.487 0.143 0.000 0.821 163 N HN 0.361 nan 8.380 nan 0.000 0.479 164 S N -3.128 112.613 115.700 0.069 0.000 4.412 164 S HA 0.366 4.836 4.470 -0.000 0.000 0.067 164 S C 0.479 175.102 174.600 0.038 0.000 0.853 164 S CA 0.925 59.142 58.200 0.029 0.000 1.030 164 S CB -0.748 62.460 63.200 0.014 0.000 0.620 164 S HN 1.459 nan 8.310 nan 0.000 0.774 165 G N 0.852 109.696 108.800 0.075 0.000 2.159 165 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.227 165 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.227 165 G C 0.955 175.892 174.900 0.063 0.000 0.986 165 G CA 0.704 45.846 45.100 0.069 0.000 0.651 165 G HN 1.390 nan 8.290 nan 0.000 0.523 166 A N -0.982 121.880 122.820 0.070 0.000 2.066 166 A HA 0.602 4.922 4.320 -0.000 0.000 0.218 166 A C 1.030 178.653 177.584 0.066 0.000 1.157 166 A CA 1.706 53.776 52.037 0.055 0.000 0.670 166 A CB 0.123 19.148 19.000 0.042 0.000 0.804 166 A HN 1.397 nan 8.150 nan 0.000 0.453 167 L N -0.066 121.221 121.223 0.106 0.000 2.406 167 L HA 0.480 4.820 4.340 -0.000 0.000 0.270 167 L C 0.662 177.579 176.870 0.077 0.000 0.982 167 L CA 0.631 55.526 54.840 0.093 0.000 0.843 167 L CB 1.819 43.963 42.059 0.142 0.000 1.225 167 L HN 0.208 nan 8.230 nan 0.000 0.412 168 T N -1.060 113.509 114.554 0.025 0.000 2.954 168 T HA 0.163 4.513 4.350 -0.000 0.000 0.252 168 T C 0.796 175.461 174.700 -0.059 0.000 0.983 168 T CA 0.485 62.587 62.100 0.003 0.000 0.941 168 T CB 0.022 68.897 68.868 0.013 0.000 1.141 168 T HN 0.485 nan 8.240 nan 0.000 0.500 169 S N 1.122 116.784 115.700 -0.063 0.000 2.498 169 S HA 0.442 4.912 4.470 -0.000 0.000 0.281 169 S C 1.533 176.037 174.600 -0.160 0.000 1.265 169 S CA 0.655 58.800 58.200 -0.092 0.000 1.071 169 S CB -0.602 62.562 63.200 -0.060 0.000 0.894 169 S HN 1.407 nan 8.310 nan 0.000 0.491 170 G N 3.082 111.752 108.800 -0.217 0.000 2.143 170 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.249 170 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.249 170 G C -0.026 174.598 174.900 -0.461 0.000 0.981 170 G CA 0.051 44.959 45.100 -0.319 0.000 0.665 170 G HN 1.033 nan 8.290 nan 0.000 0.528 171 V N 2.510 122.174 119.914 -0.416 0.000 2.432 171 V HA 0.496 4.616 4.120 -0.000 0.000 0.275 171 V C 0.137 175.975 176.094 -0.428 0.000 1.043 171 V CA -0.766 61.309 62.300 -0.375 0.000 0.925 171 V CB 1.236 32.951 31.823 -0.180 0.000 0.985 171 V HN 0.337 nan 8.190 nan 0.000 0.466 172 H N 2.390 121.356 119.070 -0.172 0.000 2.539 172 H HA 0.416 4.972 4.556 -0.000 0.000 0.332 172 H C -0.246 174.905 175.328 -0.295 0.000 1.031 172 H CA -0.445 55.423 56.048 -0.300 0.000 1.206 172 H CB 1.869 31.340 29.762 -0.484 0.000 1.446 172 H HN 0.518 nan 8.280 nan 0.000 0.496 173 T N 5.276 119.769 114.554 -0.102 0.000 2.770 173 T HA 0.279 4.629 4.350 -0.000 0.000 0.297 173 T C 0.327 174.988 174.700 -0.064 0.000 0.997 173 T CA -0.441 61.651 62.100 -0.012 0.000 0.949 173 T CB -0.068 68.848 68.868 0.080 0.000 0.941 173 T HN 0.213 nan 8.240 nan 0.000 0.457 174 F N 4.074 124.097 119.950 0.122 0.000 2.382 174 F HA 0.380 4.907 4.527 -0.000 0.000 0.331 174 F C -1.515 174.339 175.800 0.089 0.000 1.121 174 F CA -2.227 55.829 58.000 0.093 0.000 1.183 174 F CB 0.351 39.404 39.000 0.089 0.000 1.207 174 F HN 0.345 nan 8.300 nan 0.000 0.555 175 P HA 0.155 nan 4.420 nan 0.000 0.268 175 P C -0.890 176.530 177.300 0.200 0.000 1.205 175 P CA -0.387 62.827 63.100 0.190 0.000 0.771 175 P CB 0.443 32.234 31.700 0.152 0.000 0.858 176 A N 2.536 125.462 122.820 0.177 0.000 2.448 176 A HA 0.421 4.740 4.320 -0.000 0.000 0.239 176 A C 0.228 177.932 177.584 0.199 0.000 1.080 176 A CA -0.134 52.024 52.037 0.202 0.000 0.779 176 A CB -0.182 18.929 19.000 0.184 0.000 1.026 176 A HN 0.494 nan 8.150 nan 0.000 0.499 177 V N 0.287 120.315 119.914 0.188 0.000 2.628 177 V HA 0.706 4.826 4.120 -0.000 0.000 0.306 177 V C -0.422 175.737 176.094 0.107 0.000 1.045 177 V CA -1.073 61.310 62.300 0.138 0.000 0.905 177 V CB 1.343 33.203 31.823 0.061 0.000 0.997 177 V HN 0.890 nan 8.190 nan 0.000 0.436 178 L N 4.136 125.375 121.223 0.026 0.000 2.290 178 L HA 0.522 4.861 4.340 -0.000 0.000 0.284 178 L C 0.315 177.084 176.870 -0.168 0.000 1.078 178 L CA 0.576 55.280 54.840 -0.227 0.000 0.815 178 L CB 0.877 42.793 42.059 -0.239 0.000 1.162 178 L HN 0.930 nan 8.230 nan 0.000 0.435 179 Q N 2.009 121.682 119.800 -0.212 0.000 2.185 179 Q HA 0.319 4.659 4.340 -0.000 0.000 0.225 179 Q C 1.171 177.082 176.000 -0.147 0.000 0.983 179 Q CA -0.023 55.696 55.803 -0.140 0.000 0.950 179 Q CB 0.944 29.615 28.738 -0.112 0.000 1.176 179 Q HN 0.773 nan 8.270 nan 0.000 0.510 180 S N -0.160 115.478 115.700 -0.103 0.000 2.447 180 S HA -0.159 4.311 4.470 -0.000 0.000 0.233 180 S C 1.742 176.278 174.600 -0.108 0.000 1.006 180 S CA 1.072 59.215 58.200 -0.094 0.000 0.957 180 S CB -0.271 62.889 63.200 -0.066 0.000 0.773 180 S HN 0.706 nan 8.310 nan 0.000 0.507 181 S N 1.078 116.710 115.700 -0.113 0.000 2.547 181 S HA 0.273 4.743 4.470 -0.000 0.000 0.235 181 S C 1.679 176.176 174.600 -0.172 0.000 0.980 181 S CA 0.593 58.722 58.200 -0.118 0.000 0.941 181 S CB -0.691 62.453 63.200 -0.094 0.000 0.763 181 S HN 0.992 nan 8.310 nan 0.000 0.532 182 G N 0.424 109.090 108.800 -0.224 0.000 2.159 182 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.256 182 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.256 182 G C -0.117 174.533 174.900 -0.417 0.000 0.977 182 G CA 0.367 45.276 45.100 -0.319 0.000 0.652 182 G HN 0.554 nan 8.290 nan 0.000 0.531 183 L N -0.643 120.380 121.223 -0.333 0.000 2.334 183 L HA 0.716 5.056 4.340 -0.000 0.000 0.272 183 L C 0.401 177.020 176.870 -0.419 0.000 1.020 183 L CA -1.583 53.083 54.840 -0.290 0.000 0.812 183 L CB 1.069 43.047 42.059 -0.135 0.000 1.264 183 L HN 0.059 nan 8.230 nan 0.000 0.439 184 Y N 0.081 120.183 120.300 -0.330 0.000 2.354 184 Y HA 0.483 5.033 4.550 -0.000 0.000 0.322 184 Y C 0.619 176.174 175.900 -0.575 0.000 1.253 184 Y CA -0.209 57.583 58.100 -0.515 0.000 1.272 184 Y CB 1.885 39.861 38.460 -0.807 0.000 1.255 184 Y HN 0.611 nan 8.280 nan 0.000 0.500 185 S N 2.313 117.953 115.700 -0.100 0.000 2.588 185 S HA 0.848 5.318 4.470 -0.000 0.000 0.275 185 S C -1.612 173.113 174.600 0.207 0.000 1.130 185 S CA -0.853 57.396 58.200 0.081 0.000 0.855 185 S CB 2.095 65.347 63.200 0.087 0.000 1.116 185 S HN 0.773 nan 8.310 nan 0.000 0.472 186 L N 0.354 121.751 121.223 0.291 0.000 2.518 186 L HA 0.813 5.153 4.340 -0.000 0.000 0.257 186 L C -1.496 175.515 176.870 0.235 0.000 0.980 186 L CA -0.144 54.860 54.840 0.274 0.000 0.837 186 L CB 2.088 44.352 42.059 0.342 0.000 1.410 186 L HN 0.856 nan 8.230 nan 0.000 0.410 187 S N 1.220 117.077 115.700 0.261 0.000 2.526 187 S HA 0.689 5.159 4.470 -0.000 0.000 0.293 187 S C -1.265 173.574 174.600 0.397 0.000 1.092 187 S CA -0.495 57.880 58.200 0.291 0.000 0.980 187 S CB 1.883 65.228 63.200 0.243 0.000 1.048 187 S HN 0.626 nan 8.310 nan 0.000 0.483 188 S N 2.025 117.941 115.700 0.361 0.000 2.500 188 S HA 0.793 5.263 4.470 -0.000 0.000 0.301 188 S C -0.777 174.091 174.600 0.446 0.000 1.092 188 S CA -0.607 57.836 58.200 0.406 0.000 1.030 188 S CB 0.697 64.152 63.200 0.425 0.000 1.031 188 S HN 0.783 nan 8.310 nan 0.000 0.483 189 V N 2.622 122.703 119.914 0.278 0.000 2.823 189 V HA 0.969 5.089 4.120 -0.000 0.000 0.312 189 V C -0.558 175.389 176.094 -0.245 0.000 1.072 189 V CA -0.822 61.531 62.300 0.088 0.000 0.937 189 V CB 1.317 33.246 31.823 0.177 0.000 1.013 189 V HN 0.907 nan 8.190 nan 0.000 0.430 190 V N 0.576 120.200 119.914 -0.484 0.000 2.656 190 V HA 0.861 4.981 4.120 -0.000 0.000 0.307 190 V C 0.174 176.038 176.094 -0.383 0.000 1.051 190 V CA -0.052 61.907 62.300 -0.568 0.000 0.893 190 V CB 1.322 32.607 31.823 -0.896 0.000 0.999 190 V HN 1.210 nan 8.190 nan 0.000 0.426 191 T N 1.791 116.171 114.554 -0.290 0.000 2.767 191 T HA 0.792 5.142 4.350 -0.000 0.000 0.288 191 T C -0.106 174.460 174.700 -0.224 0.000 0.963 191 T CA -0.284 61.690 62.100 -0.211 0.000 1.019 191 T CB 1.135 69.929 68.868 -0.124 0.000 0.923 191 T HN 1.724 nan 8.240 nan 0.000 0.468 192 V N -0.444 119.338 119.914 -0.219 0.000 3.141 192 V HA 0.839 4.959 4.120 -0.000 0.000 0.312 192 V C -3.171 172.869 176.094 -0.091 0.000 1.157 192 V CA -3.441 58.761 62.300 -0.164 0.000 1.041 192 V CB 1.476 33.155 31.823 -0.240 0.000 1.071 192 V HN 0.602 nan 8.190 nan 0.000 0.441 193 P HA 0.209 nan 4.420 nan 0.000 0.271 193 P C 1.034 178.331 177.300 -0.006 0.000 1.220 193 P CA 0.482 63.573 63.100 -0.015 0.000 0.768 193 P CB 1.069 32.773 31.700 0.006 0.000 0.848 194 S N 1.699 117.393 115.700 -0.011 0.000 2.423 194 S HA -0.198 4.272 4.470 -0.000 0.000 0.238 194 S C 1.306 175.916 174.600 0.017 0.000 1.028 194 S CA 1.553 59.752 58.200 -0.002 0.000 1.000 194 S CB -1.284 61.914 63.200 -0.003 0.000 0.797 194 S HN 0.501 nan 8.310 nan 0.000 0.487 195 S N -0.295 115.417 115.700 0.020 0.000 2.767 195 S HA 0.459 4.929 4.470 -0.000 0.000 0.253 195 S C 0.802 175.429 174.600 0.044 0.000 1.082 195 S CA -0.124 58.092 58.200 0.027 0.000 1.148 195 S CB 0.078 63.289 63.200 0.019 0.000 0.808 195 S HN 0.351 nan 8.310 nan 0.000 0.466 196 S N 0.228 115.970 115.700 0.069 0.000 2.663 196 S HA 0.384 4.854 4.470 -0.000 0.000 0.247 196 S C 0.350 175.049 174.600 0.165 0.000 1.074 196 S CA -0.475 57.796 58.200 0.119 0.000 0.955 196 S CB 0.015 63.323 63.200 0.179 0.000 0.901 196 S HN 0.521 nan 8.310 nan 0.000 0.505 197 L N 1.865 123.174 121.223 0.143 0.000 2.455 197 L HA 0.386 4.726 4.340 -0.000 0.000 0.272 197 L C 1.600 178.523 176.870 0.089 0.000 1.174 197 L CA 0.685 55.607 54.840 0.137 0.000 0.869 197 L CB 0.098 42.207 42.059 0.083 0.000 1.130 197 L HN 0.465 nan 8.230 nan 0.000 0.474 198 G N 1.772 110.622 108.800 0.083 0.000 2.527 198 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.218 198 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.218 198 G C 0.944 175.865 174.900 0.036 0.000 1.177 198 G CA 0.447 45.578 45.100 0.051 0.000 0.695 198 G HN 0.547 nan 8.290 nan 0.000 0.517 199 T N 0.546 115.121 114.554 0.036 0.000 2.809 199 T HA 0.238 4.588 4.350 -0.000 0.000 0.260 199 T C 1.071 175.763 174.700 -0.014 0.000 1.039 199 T CA 1.986 64.094 62.100 0.014 0.000 1.141 199 T CB 0.009 68.888 68.868 0.018 0.000 0.869 199 T HN 0.588 nan 8.240 nan 0.000 0.437 200 Q N 1.967 121.755 119.800 -0.020 0.000 2.257 200 Q HA 0.439 4.779 4.340 -0.000 0.000 0.262 200 Q C -0.647 175.239 176.000 -0.191 0.000 0.997 200 Q CA -0.600 55.106 55.803 -0.161 0.000 0.873 200 Q CB 1.377 29.951 28.738 -0.272 0.000 1.312 200 Q HN 0.340 nan 8.270 nan 0.000 0.450 201 T N 0.158 114.542 114.554 -0.284 0.000 2.859 201 T HA 0.669 5.019 4.350 -0.000 0.000 0.281 201 T C -0.972 173.527 174.700 -0.336 0.000 1.005 201 T CA -0.445 61.552 62.100 -0.170 0.000 1.025 201 T CB 0.572 69.406 68.868 -0.057 0.000 0.977 201 T HN 0.434 nan 8.240 nan 0.000 0.458 202 Y N 0.664 121.033 120.300 0.116 0.000 2.326 202 Y HA 0.616 5.166 4.550 -0.000 0.000 0.329 202 Y C 0.431 176.479 175.900 0.245 0.000 0.973 202 Y CA -1.099 57.122 58.100 0.203 0.000 1.162 202 Y CB 1.599 40.184 38.460 0.209 0.000 1.147 202 Y HN 0.931 nan 8.280 nan 0.000 0.456 203 I N 2.189 122.960 120.570 0.335 0.000 2.411 203 I HA 0.485 4.655 4.170 -0.000 0.000 0.284 203 I C 0.183 176.252 176.117 -0.081 0.000 1.012 203 I CA -1.523 59.853 61.300 0.127 0.000 1.119 203 I CB 0.058 38.084 38.000 0.044 0.000 1.261 203 I HN 0.938 nan 8.210 nan 0.000 0.448 204 c N 3.463 121.797 118.600 -0.444 0.000 2.499 204 c HA 0.696 5.266 4.570 -0.000 0.000 0.386 204 c C 0.166 173.962 174.090 -0.490 0.000 1.293 204 c CA -0.729 55.015 56.329 -0.976 0.000 1.884 204 c CB -1.530 40.093 42.510 -1.477 0.000 2.509 204 c HN 0.869 nan 8.230 nan 0.000 0.566 205 N N 2.469 120.912 118.700 -0.429 0.000 2.444 205 N HA 0.583 5.323 4.740 -0.000 0.000 0.262 205 N C -1.073 174.296 175.510 -0.235 0.000 0.974 205 N CA -0.548 52.354 53.050 -0.246 0.000 0.933 205 N CB 1.719 40.111 38.487 -0.158 0.000 1.137 205 N HN 0.631 nan 8.380 nan 0.000 0.498 206 V N 0.756 120.555 119.914 -0.192 0.000 2.495 206 V HA 0.739 4.859 4.120 -0.000 0.000 0.298 206 V C -0.094 175.924 176.094 -0.127 0.000 1.031 206 V CA -0.792 61.404 62.300 -0.173 0.000 0.871 206 V CB 1.134 32.846 31.823 -0.184 0.000 0.988 206 V HN 0.825 nan 8.190 nan 0.000 0.432 207 N N 1.197 119.830 118.700 -0.111 0.000 2.346 207 N HA 0.571 5.311 4.740 -0.000 0.000 0.289 207 N C -0.965 174.517 175.510 -0.047 0.000 1.027 207 N CA -0.716 52.288 53.050 -0.076 0.000 0.864 207 N CB 1.751 40.195 38.487 -0.072 0.000 1.370 207 N HN 0.919 nan 8.380 nan 0.000 0.481 208 H N 1.239 120.219 119.070 -0.151 0.000 2.991 208 H HA 0.436 4.992 4.556 -0.000 0.000 0.304 208 H C 0.959 176.229 175.328 -0.098 0.000 1.040 208 H CA 0.089 56.043 56.048 -0.156 0.000 1.410 208 H CB 1.087 30.733 29.762 -0.194 0.000 1.529 208 H HN 0.788 nan 8.280 nan 0.000 0.509 209 K N 4.639 124.843 120.400 -0.327 0.000 2.057 209 K HA 0.014 4.334 4.320 -0.000 0.000 0.206 209 K C -1.074 175.351 176.600 -0.292 0.000 1.050 209 K CA 1.178 57.315 56.287 -0.250 0.000 0.935 209 K CB -1.531 30.863 32.500 -0.176 0.000 0.715 209 K HN 0.482 nan 8.250 nan 0.000 0.439 210 P HA -0.158 nan 4.420 nan 0.000 0.218 210 P C 1.129 178.331 177.300 -0.163 0.000 1.146 210 P CA 1.908 64.829 63.100 -0.297 0.000 0.813 210 P CB 0.096 31.592 31.700 -0.340 0.000 0.778 211 S N -3.216 112.395 115.700 -0.148 0.000 2.554 211 S HA 0.132 4.602 4.470 -0.000 0.000 0.226 211 S C 0.535 175.135 174.600 -0.000 0.000 0.980 211 S CA -0.403 57.806 58.200 0.016 0.000 0.939 211 S CB -0.907 62.394 63.200 0.168 0.000 0.832 211 S HN -0.036 nan 8.310 nan 0.000 0.486 212 N N 2.297 120.969 118.700 -0.047 0.000 2.727 212 N HA -0.122 4.618 4.740 -0.000 0.000 0.249 212 N C -0.526 174.972 175.510 -0.019 0.000 1.048 212 N CA 1.611 54.638 53.050 -0.037 0.000 0.714 212 N CB -1.934 36.536 38.487 -0.028 0.000 0.959 212 N HN 0.898 nan 8.380 nan 0.000 0.544 213 T N -3.162 111.389 114.554 -0.006 0.000 2.809 213 T HA 0.691 5.041 4.350 -0.000 0.000 0.296 213 T C 0.072 174.760 174.700 -0.021 0.000 1.015 213 T CA -0.591 61.508 62.100 -0.002 0.000 0.954 213 T CB 1.842 70.724 68.868 0.022 0.000 0.950 213 T HN 0.449 nan 8.240 nan 0.000 0.450 214 K N 2.563 122.942 120.400 -0.036 0.000 2.358 214 K HA 0.762 5.082 4.320 -0.000 0.000 0.260 214 K C -0.708 175.858 176.600 -0.057 0.000 0.956 214 K CA -0.794 55.463 56.287 -0.051 0.000 0.834 214 K CB 1.478 33.948 32.500 -0.049 0.000 1.102 214 K HN 0.743 nan 8.250 nan 0.000 0.431 215 V N 2.338 122.207 119.914 -0.076 0.000 2.680 215 V HA 0.544 4.663 4.120 -0.000 0.000 0.309 215 V C -0.993 175.042 176.094 -0.098 0.000 1.052 215 V CA -1.107 61.145 62.300 -0.081 0.000 0.908 215 V CB 2.118 33.886 31.823 -0.091 0.000 1.001 215 V HN 0.935 nan 8.190 nan 0.000 0.431 216 D N 2.972 123.323 120.400 -0.081 0.000 2.502 216 D HA 0.504 5.144 4.640 -0.000 0.000 0.249 216 D C -0.699 175.560 176.300 -0.069 0.000 1.092 216 D CA -0.568 53.380 54.000 -0.088 0.000 0.839 216 D CB 2.822 43.584 40.800 -0.064 0.000 1.264 216 D HN 0.438 nan 8.370 nan 0.000 0.511 217 K N 0.759 121.110 120.400 -0.083 0.000 2.426 217 K HA 0.492 4.812 4.320 -0.000 0.000 0.254 217 K C -0.518 176.084 176.600 0.003 0.000 0.936 217 K CA -0.674 55.590 56.287 -0.038 0.000 0.801 217 K CB 1.098 33.571 32.500 -0.045 0.000 1.139 217 K HN 0.318 nan 8.250 nan 0.000 0.424 218 K N 2.057 122.481 120.400 0.040 0.000 2.322 218 K HA 0.426 4.746 4.320 -0.000 0.000 0.283 218 K C -0.586 176.085 176.600 0.119 0.000 1.042 218 K CA -0.352 55.984 56.287 0.083 0.000 0.958 218 K CB 0.878 33.417 32.500 0.066 0.000 0.984 218 K HN 0.407 nan 8.250 nan 0.000 0.473 219 V N 4.360 124.383 119.914 0.182 0.000 2.380 219 V HA 0.475 4.595 4.120 -0.000 0.000 0.286 219 V C -0.365 175.845 176.094 0.193 0.000 1.015 219 V CA -0.766 61.654 62.300 0.200 0.000 0.834 219 V CB 0.775 32.770 31.823 0.285 0.000 1.009 219 V HN 1.095 nan 8.190 nan 0.000 0.428 220 E N 6.221 126.503 120.200 0.137 0.000 2.458 220 E HA 0.696 5.046 4.350 -0.000 0.000 0.278 220 E C -3.113 173.537 176.600 0.082 0.000 1.004 220 E CA -1.687 54.785 56.400 0.119 0.000 0.823 220 E CB 1.971 31.738 29.700 0.111 0.000 1.396 220 E HN 0.373 nan 8.360 nan 0.000 0.463 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.129 63.100 0.049 0.000 0.800 221 P CB 0.000 31.724 31.700 0.041 0.000 0.726