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 1n61_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIPGSFDYHR PKSIADAVAL LTKLGEDARP LAGGHSLIPI MKTRLATPEH DATA SEQUENCE LVDLRDIGDL VGIREEGTDV VIGAMTTQHA LIGSDFLAAK LPIIRETSLL DATA SEQUENCE IADPQIRYMG TIGGNAANGD PGNDMPALMQ CLGAAYELTG PEGARIVAAR DATA SEQUENCE DYYQGAYFTA IEPGELLTAI RIPVPPTGHG YAYEKLKRKI GDYATAAAAV DATA SEQUENCE VLTMSGGKCV TASIGLTNVA NTPLWAEEAG KVLVGTALDK PALDKAVALA DATA SEQUENCE EAITAPASDG RGPAEYRTKM AGVMLRRAVE RAKARA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 I N 3.729 124.304 120.570 0.008 0.000 2.304 2 I HA 0.435 4.605 4.170 -0.000 0.000 0.291 2 I C -2.224 173.907 176.117 0.024 0.000 1.018 2 I CA -2.011 59.296 61.300 0.013 0.000 1.260 2 I CB 0.401 38.404 38.000 0.007 0.000 1.390 2 I HN 0.108 nan 8.210 nan 0.000 0.475 3 P HA 0.205 nan 4.420 nan 0.000 0.274 3 P C 0.285 177.634 177.300 0.082 0.000 1.246 3 P CA -0.255 62.889 63.100 0.073 0.000 0.795 3 P CB 0.680 32.463 31.700 0.138 0.000 1.006 4 G N 0.536 109.389 108.800 0.088 0.000 2.569 4 G HA2 0.359 4.319 3.960 -0.000 0.000 0.249 4 G HA3 0.359 4.319 3.960 -0.000 0.000 0.249 4 G C 0.024 175.013 174.900 0.148 0.000 1.216 4 G CA -0.274 44.876 45.100 0.083 0.000 0.845 4 G HN 0.607 nan 8.290 nan 0.000 0.568 5 S N -0.493 115.240 115.700 0.055 0.000 2.573 5 S HA 0.583 5.053 4.470 -0.000 0.000 0.277 5 S C -0.318 174.327 174.600 0.075 0.000 1.346 5 S CA -0.052 58.130 58.200 -0.031 0.000 1.034 5 S CB 0.326 63.477 63.200 -0.082 0.000 0.879 5 S HN 1.224 nan 8.310 nan 0.000 0.528 6 F N -1.714 118.202 119.950 -0.057 0.000 2.686 6 F HA 0.706 5.233 4.527 -0.000 0.000 0.311 6 F C -1.355 174.398 175.800 -0.079 0.000 1.128 6 F CA -1.427 56.523 58.000 -0.083 0.000 0.946 6 F CB 0.494 39.474 39.000 -0.035 0.000 1.336 6 F HN 0.335 nan 8.300 nan 0.000 0.457 7 D N 0.815 121.227 120.400 0.020 0.000 2.210 7 D HA 0.256 4.896 4.640 -0.000 0.000 0.249 7 D C -1.638 174.824 176.300 0.269 0.000 1.062 7 D CA 0.172 54.184 54.000 0.021 0.000 0.891 7 D CB 1.462 42.261 40.800 -0.001 0.000 1.186 7 D HN 0.646 nan 8.370 nan 0.000 0.432 8 Y N 2.394 122.648 120.300 -0.076 0.000 2.341 8 Y HA 0.310 4.860 4.550 -0.000 0.000 0.338 8 Y C -0.788 174.965 175.900 -0.245 0.000 0.965 8 Y CA -0.484 57.632 58.100 0.026 0.000 1.108 8 Y CB 0.856 39.377 38.460 0.101 0.000 1.180 8 Y HN 0.370 nan 8.280 nan 0.000 0.458 9 H N 5.862 124.731 119.070 -0.335 0.000 2.622 9 H HA 0.540 5.096 4.556 -0.000 0.000 0.363 9 H C -0.640 174.396 175.328 -0.488 0.000 1.151 9 H CA -1.142 54.733 56.048 -0.288 0.000 1.184 9 H CB 2.101 31.798 29.762 -0.108 0.000 1.643 9 H HN 0.524 nan 8.280 nan 0.000 0.531 10 R N 2.767 123.158 120.500 -0.181 0.000 2.564 10 R HA 0.235 4.575 4.340 -0.000 0.000 0.282 10 R C -2.651 173.623 176.300 -0.044 0.000 1.573 10 R CA -1.626 54.388 56.100 -0.144 0.000 1.588 10 R CB 1.322 31.566 30.300 -0.094 0.000 1.154 10 R HN 0.496 nan 8.270 nan 0.000 0.606 11 P HA 0.092 nan 4.420 nan 0.000 0.269 11 P C 0.186 177.478 177.300 -0.014 0.000 1.215 11 P CA -0.260 62.829 63.100 -0.018 0.000 0.780 11 P CB 1.382 33.065 31.700 -0.029 0.000 0.898 12 K N -0.111 120.284 120.400 -0.008 0.000 2.356 12 K HA 0.108 4.428 4.320 -0.000 0.000 0.195 12 K C 0.845 177.441 176.600 -0.006 0.000 1.037 12 K CA 0.542 56.827 56.287 -0.004 0.000 1.014 12 K CB 0.261 32.760 32.500 -0.001 0.000 0.815 12 K HN 0.662 nan 8.250 nan 0.000 0.507 13 S N -1.267 114.427 115.700 -0.010 0.000 2.607 13 S HA 0.354 4.824 4.470 -0.000 0.000 0.273 13 S C 0.875 175.466 174.600 -0.015 0.000 1.148 13 S CA -0.850 57.343 58.200 -0.011 0.000 0.833 13 S CB 0.879 64.073 63.200 -0.010 0.000 1.130 13 S HN -0.031 nan 8.310 nan 0.000 0.470 14 I N 1.216 121.778 120.570 -0.014 0.000 2.194 14 I HA -0.211 3.959 4.170 -0.000 0.000 0.246 14 I C 2.900 179.006 176.117 -0.019 0.000 1.093 14 I CA 1.975 63.266 61.300 -0.016 0.000 1.355 14 I CB -0.733 37.259 38.000 -0.013 0.000 1.046 14 I HN 0.885 nan 8.210 nan 0.000 0.413 15 A N 0.338 123.148 122.820 -0.017 0.000 1.902 15 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 15 A C 1.936 179.506 177.584 -0.024 0.000 1.181 15 A CA 2.205 54.231 52.037 -0.019 0.000 0.623 15 A CB -0.617 18.374 19.000 -0.015 0.000 0.818 15 A HN 0.343 nan 8.150 nan 0.000 0.443 16 D N -0.128 120.258 120.400 -0.024 0.000 2.144 16 D HA 0.008 4.648 4.640 -0.000 0.000 0.200 16 D C 2.199 178.473 176.300 -0.043 0.000 0.978 16 D CA 1.442 55.424 54.000 -0.030 0.000 0.833 16 D CB -0.338 40.449 40.800 -0.022 0.000 0.961 16 D HN 0.415 nan 8.370 nan 0.000 0.470 17 A N 0.239 123.036 122.820 -0.040 0.000 1.930 17 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 17 A C 2.418 179.968 177.584 -0.056 0.000 1.175 17 A CA 0.983 52.989 52.037 -0.050 0.000 0.627 17 A CB -0.608 18.370 19.000 -0.038 0.000 0.815 17 A HN 0.148 nan 8.150 nan 0.000 0.443 18 V N -0.241 119.648 119.914 -0.043 0.000 2.427 18 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 18 V C 3.012 179.076 176.094 -0.050 0.000 1.051 18 V CA 1.693 63.969 62.300 -0.040 0.000 1.048 18 V CB -1.021 30.786 31.823 -0.027 0.000 0.666 18 V HN 0.606 nan 8.190 nan 0.000 0.456 19 A N -0.370 122.419 122.820 -0.051 0.000 1.902 19 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 19 A C 2.241 179.774 177.584 -0.085 0.000 1.181 19 A CA 1.708 53.710 52.037 -0.057 0.000 0.623 19 A CB -0.487 18.484 19.000 -0.048 0.000 0.818 19 A HN 0.468 nan 8.150 nan 0.000 0.443 20 L N -0.681 120.476 121.223 -0.110 0.000 1.994 20 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 20 L C 2.625 179.387 176.870 -0.179 0.000 1.071 20 L CA 1.396 56.129 54.840 -0.179 0.000 0.745 20 L CB -0.508 41.417 42.059 -0.223 0.000 0.892 20 L HN 0.400 nan 8.230 nan 0.000 0.431 21 L N -0.955 120.190 121.223 -0.130 0.000 2.079 21 L HA -0.246 4.093 4.340 -0.000 0.000 0.210 21 L C 2.519 179.337 176.870 -0.086 0.000 1.081 21 L CA 1.545 56.324 54.840 -0.102 0.000 0.752 21 L CB -0.822 41.198 42.059 -0.066 0.000 0.896 21 L HN 0.303 nan 8.230 nan 0.000 0.433 22 T N -0.838 113.671 114.554 -0.076 0.000 2.812 22 T HA -0.187 4.163 4.350 -0.000 0.000 0.264 22 T C 1.923 176.583 174.700 -0.067 0.000 1.042 22 T CA 1.304 63.369 62.100 -0.058 0.000 1.140 22 T CB -0.009 68.831 68.868 -0.046 0.000 0.870 22 T HN 0.289 nan 8.240 nan 0.000 0.445 23 K N 0.918 121.265 120.400 -0.089 0.000 2.031 23 K HA 0.050 4.370 4.320 -0.000 0.000 0.205 23 K C 2.142 178.676 176.600 -0.111 0.000 1.049 23 K CA 1.016 57.247 56.287 -0.093 0.000 0.939 23 K CB -0.239 32.198 32.500 -0.106 0.000 0.717 23 K HN 0.279 nan 8.250 nan 0.000 0.438 24 L N 0.532 121.655 121.223 -0.166 0.000 2.291 24 L HA 0.048 4.388 4.340 -0.000 0.000 0.214 24 L C 1.436 178.249 176.870 -0.095 0.000 1.120 24 L CA 0.535 55.255 54.840 -0.200 0.000 0.799 24 L CB -0.787 41.045 42.059 -0.379 0.000 0.925 24 L HN 0.628 nan 8.230 nan 0.000 0.446 25 G N 0.735 109.492 108.800 -0.073 0.000 2.552 25 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.265 25 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.265 25 G C 0.617 175.505 174.900 -0.020 0.000 1.234 25 G CA 0.468 45.546 45.100 -0.037 0.000 0.944 25 G HN 0.362 nan 8.290 nan 0.000 0.568 26 E N -0.137 120.058 120.200 -0.008 0.000 2.209 26 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 26 E C 1.325 177.932 176.600 0.011 0.000 0.993 26 E CA 1.550 57.947 56.400 -0.005 0.000 0.819 26 E CB -0.171 29.527 29.700 -0.003 0.000 0.745 26 E HN 0.453 nan 8.360 nan 0.000 0.477 27 D N 0.050 120.473 120.400 0.039 0.000 2.336 27 D HA 0.096 4.736 4.640 -0.000 0.000 0.229 27 D C -0.372 176.010 176.300 0.137 0.000 1.061 27 D CA 0.353 54.403 54.000 0.084 0.000 0.875 27 D CB 0.573 41.447 40.800 0.123 0.000 0.904 27 D HN 0.152 nan 8.370 nan 0.000 0.525 28 A N 0.785 123.653 122.820 0.079 0.000 2.342 28 A HA 0.690 5.010 4.320 -0.000 0.000 0.323 28 A C -0.149 177.448 177.584 0.022 0.000 1.125 28 A CA -0.680 51.404 52.037 0.078 0.000 0.785 28 A CB 1.740 20.737 19.000 -0.005 0.000 1.221 28 A HN -0.154 nan 8.150 nan 0.000 0.463 29 R N 1.544 122.056 120.500 0.019 0.000 2.621 29 R HA 0.551 4.891 4.340 -0.000 0.000 0.292 29 R C -3.156 173.140 176.300 -0.007 0.000 0.969 29 R CA -2.579 53.515 56.100 -0.010 0.000 0.887 29 R CB 1.150 31.431 30.300 -0.033 0.000 1.180 29 R HN 0.413 nan 8.270 nan 0.000 0.450 30 P HA 0.080 nan 4.420 nan 0.000 0.268 30 P C -0.604 176.697 177.300 0.002 0.000 1.205 30 P CA -0.388 62.709 63.100 -0.004 0.000 0.771 30 P CB 0.531 32.229 31.700 -0.003 0.000 0.858 31 L N 2.565 123.796 121.223 0.013 0.000 2.319 31 L HA 0.664 5.004 4.340 -0.000 0.000 0.281 31 L C 0.077 176.975 176.870 0.046 0.000 1.005 31 L CA -0.387 54.472 54.840 0.033 0.000 0.828 31 L CB 0.880 42.974 42.059 0.059 0.000 1.227 31 L HN 0.465 nan 8.230 nan 0.000 0.415 32 A N 3.722 126.573 122.820 0.051 0.000 3.259 32 A HA 0.584 4.904 4.320 -0.000 0.000 0.203 32 A C 1.389 179.022 177.584 0.081 0.000 2.011 32 A CA 0.472 52.540 52.037 0.053 0.000 1.833 32 A CB -1.096 17.927 19.000 0.037 0.000 1.287 32 A HN 0.781 nan 8.150 nan 0.000 0.371 33 G N -1.609 107.246 108.800 0.091 0.000 2.534 33 G HA2 0.339 4.299 3.960 -0.000 0.000 0.217 33 G HA3 0.339 4.299 3.960 -0.000 0.000 0.217 33 G C 1.264 176.323 174.900 0.265 0.000 1.128 33 G CA 1.048 46.227 45.100 0.132 0.000 0.784 33 G HN 2.090 nan 8.290 nan 0.000 0.542 34 G N -0.712 108.204 108.800 0.194 0.000 2.184 34 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 34 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 34 G C 0.701 175.662 174.900 0.102 0.000 0.975 34 G CA 0.818 46.002 45.100 0.140 0.000 0.642 34 G HN 0.599 nan 8.290 nan 0.000 0.536 35 H N -0.140 118.961 119.070 0.051 0.000 2.529 35 H HA 0.499 5.055 4.556 -0.000 0.000 0.277 35 H C 2.205 177.581 175.328 0.081 0.000 1.004 35 H CA 1.067 57.151 56.048 0.061 0.000 1.167 35 H CB 0.633 30.432 29.762 0.061 0.000 1.445 35 H HN 0.373 nan 8.280 nan 0.000 0.554 36 S N -0.732 115.052 115.700 0.141 0.000 2.641 36 S HA 0.025 4.495 4.470 -0.000 0.000 0.239 36 S C 1.748 176.376 174.600 0.046 0.000 1.081 36 S CA -0.123 58.145 58.200 0.113 0.000 0.904 36 S CB 0.247 63.538 63.200 0.151 0.000 0.803 36 S HN 0.191 nan 8.310 nan 0.000 0.510 37 L N 2.669 123.907 121.223 0.026 0.000 2.027 37 L HA 0.166 4.506 4.340 -0.000 0.000 0.206 37 L C 1.809 178.646 176.870 -0.055 0.000 1.074 37 L CA 1.668 56.494 54.840 -0.023 0.000 0.745 37 L CB -0.614 41.428 42.059 -0.027 0.000 0.898 37 L HN 0.277 nan 8.230 nan 0.000 0.433 38 I N -0.245 120.289 120.570 -0.060 0.000 2.226 38 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 38 I C -0.364 175.714 176.117 -0.066 0.000 1.100 38 I CA 1.017 62.270 61.300 -0.079 0.000 1.374 38 I CB -1.500 36.443 38.000 -0.095 0.000 1.057 38 I HN 0.243 nan 8.210 nan 0.000 0.413 39 P HA -0.169 nan 4.420 nan 0.000 0.216 39 P C 1.802 179.088 177.300 -0.024 0.000 1.150 39 P CA 1.510 64.591 63.100 -0.032 0.000 0.837 39 P CB -0.178 31.520 31.700 -0.004 0.000 0.786 40 I N -5.877 114.672 120.570 -0.035 0.000 3.059 40 I HA -0.002 4.168 4.170 -0.000 0.000 0.270 40 I C 1.928 178.011 176.117 -0.057 0.000 1.238 40 I CA 1.127 62.395 61.300 -0.053 0.000 1.478 40 I CB -0.747 37.198 38.000 -0.091 0.000 1.097 40 I HN -0.158 nan 8.210 nan 0.000 0.455 41 M N 1.233 120.798 119.600 -0.058 0.000 2.200 41 M HA -0.064 4.416 4.480 -0.000 0.000 0.265 41 M C 2.125 178.414 176.300 -0.018 0.000 1.066 41 M CA 1.734 57.005 55.300 -0.048 0.000 1.127 41 M CB -0.220 32.334 32.600 -0.076 0.000 1.379 41 M HN 0.137 nan 8.290 nan 0.000 0.420 42 K N -0.207 120.183 120.400 -0.017 0.000 2.217 42 K HA -0.074 4.246 4.320 -0.000 0.000 0.202 42 K C 1.868 178.466 176.600 -0.004 0.000 1.051 42 K CA 1.695 57.980 56.287 -0.004 0.000 0.952 42 K CB -0.201 32.294 32.500 -0.009 0.000 0.736 42 K HN 0.446 nan 8.250 nan 0.000 0.453 43 T N -2.177 112.371 114.554 -0.010 0.000 3.081 43 T HA 0.092 4.442 4.350 -0.000 0.000 0.255 43 T C 0.598 175.291 174.700 -0.011 0.000 1.113 43 T CA -0.239 61.856 62.100 -0.009 0.000 1.082 43 T CB -0.053 68.809 68.868 -0.011 0.000 0.939 43 T HN 0.161 nan 8.240 nan 0.000 0.506 44 R N -0.057 120.435 120.500 -0.014 0.000 3.875 44 R HA -0.129 4.211 4.340 -0.000 0.000 0.321 44 R C 0.970 177.254 176.300 -0.027 0.000 1.196 44 R CA 0.737 56.828 56.100 -0.014 0.000 0.868 44 R CB -2.423 27.875 30.300 -0.004 0.000 1.333 44 R HN 0.440 nan 8.270 nan 0.000 0.522 45 L N -0.473 120.725 121.223 -0.041 0.000 2.156 45 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 45 L C 1.299 178.121 176.870 -0.079 0.000 1.095 45 L CA 1.396 56.200 54.840 -0.061 0.000 0.770 45 L CB -0.154 41.858 42.059 -0.078 0.000 0.914 45 L HN 0.297 nan 8.230 nan 0.000 0.439 46 A N -0.081 122.692 122.820 -0.078 0.000 2.318 46 A HA 0.536 4.856 4.320 -0.000 0.000 0.324 46 A C 0.205 177.757 177.584 -0.052 0.000 1.170 46 A CA -0.230 51.759 52.037 -0.081 0.000 0.810 46 A CB 0.588 19.527 19.000 -0.102 0.000 1.198 46 A HN 0.209 nan 8.150 nan 0.000 0.484 47 T N 0.735 115.266 114.554 -0.038 0.000 3.630 47 T HA 0.462 4.812 4.350 -0.000 0.000 0.238 47 T C -2.365 172.333 174.700 -0.003 0.000 1.195 47 T CA -1.044 61.050 62.100 -0.010 0.000 1.433 47 T CB -0.097 68.773 68.868 0.003 0.000 0.940 47 T HN 0.518 nan 8.240 nan 0.000 0.641 48 P HA 0.288 nan 4.420 nan 0.000 0.269 48 P C 0.411 177.735 177.300 0.040 0.000 1.209 48 P CA -0.141 62.958 63.100 -0.003 0.000 0.776 48 P CB 1.480 33.152 31.700 -0.047 0.000 0.876 49 E N -0.126 120.108 120.200 0.057 0.000 2.318 49 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 49 E C 0.218 176.695 176.600 -0.204 0.000 0.998 49 E CA 0.612 56.997 56.400 -0.025 0.000 0.859 49 E CB 0.093 29.792 29.700 -0.001 0.000 0.812 49 E HN 0.546 nan 8.360 nan 0.000 0.492 50 H N -0.517 118.657 119.070 0.174 0.000 2.894 50 H HA 0.379 4.935 4.556 -0.000 0.000 0.367 50 H C -0.753 174.666 175.328 0.151 0.000 1.144 50 H CA -0.567 55.633 56.048 0.253 0.000 1.180 50 H CB 1.690 31.580 29.762 0.212 0.000 1.758 50 H HN -0.083 nan 8.280 nan 0.000 0.541 51 L N 2.346 123.765 121.223 0.328 0.000 2.346 51 L HA 0.403 4.743 4.340 -0.000 0.000 0.276 51 L C -0.269 176.723 176.870 0.203 0.000 1.006 51 L CA -1.119 53.810 54.840 0.149 0.000 0.817 51 L CB 2.211 44.283 42.059 0.021 0.000 1.272 51 L HN 0.250 nan 8.230 nan 0.000 0.421 52 V N 1.741 121.703 119.914 0.079 0.000 2.275 52 V HA 0.171 4.291 4.120 -0.000 0.000 0.272 52 V C -0.231 175.845 176.094 -0.030 0.000 1.028 52 V CA -0.588 61.720 62.300 0.014 0.000 0.810 52 V CB 1.216 33.022 31.823 -0.029 0.000 1.043 52 V HN 0.613 nan 8.190 nan 0.000 0.453 53 D N 3.891 124.227 120.400 -0.107 0.000 2.348 53 D HA 0.208 4.848 4.640 -0.000 0.000 0.253 53 D C 0.764 177.043 176.300 -0.035 0.000 1.161 53 D CA -0.032 53.936 54.000 -0.054 0.000 0.876 53 D CB 1.647 42.390 40.800 -0.095 0.000 1.160 53 D HN 0.443 nan 8.370 nan 0.000 0.459 54 L N 3.692 124.917 121.223 0.002 0.000 2.611 54 L HA 0.134 4.474 4.340 -0.000 0.000 0.229 54 L C 1.977 178.854 176.870 0.013 0.000 1.137 54 L CA -0.264 54.576 54.840 0.001 0.000 0.901 54 L CB -0.122 41.939 42.059 0.003 0.000 1.098 54 L HN 0.187 nan 8.230 nan 0.000 0.456 55 R N 1.023 121.539 120.500 0.028 0.000 2.120 55 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 55 R C 1.209 177.526 176.300 0.029 0.000 1.123 55 R CA 1.378 57.502 56.100 0.040 0.000 0.975 55 R CB -0.234 30.108 30.300 0.069 0.000 0.866 55 R HN 0.233 nan 8.270 nan 0.000 0.446 56 D N -0.633 119.778 120.400 0.019 0.000 2.328 56 D HA 0.093 4.733 4.640 -0.000 0.000 0.221 56 D C -0.218 176.087 176.300 0.008 0.000 1.072 56 D CA 0.250 54.260 54.000 0.016 0.000 0.850 56 D CB 0.247 41.055 40.800 0.013 0.000 0.922 56 D HN 0.237 nan 8.370 nan 0.000 0.516 57 I N 0.830 121.404 120.570 0.006 0.000 2.282 57 I HA 0.182 4.352 4.170 -0.000 0.000 0.290 57 I C 1.715 177.833 176.117 0.002 0.000 1.090 57 I CA -0.471 60.830 61.300 0.001 0.000 1.231 57 I CB 1.578 39.575 38.000 -0.004 0.000 1.434 57 I HN -0.142 nan 8.210 nan 0.000 0.487 58 G N 3.585 112.386 108.800 0.002 0.000 2.443 58 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.219 58 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.219 58 G C 1.027 175.926 174.900 -0.000 0.000 1.131 58 G CA 0.313 45.415 45.100 0.003 0.000 0.775 58 G HN 0.501 nan 8.290 nan 0.000 0.547 59 D N 0.297 120.695 120.400 -0.003 0.000 2.350 59 D HA -0.005 4.635 4.640 -0.000 0.000 0.216 59 D C 2.241 178.537 176.300 -0.007 0.000 0.968 59 D CA 0.279 54.276 54.000 -0.006 0.000 0.894 59 D CB 0.062 40.858 40.800 -0.007 0.000 0.909 59 D HN 0.310 nan 8.370 nan 0.000 0.520 60 L N -0.081 121.139 121.223 -0.005 0.000 2.558 60 L HA 0.080 4.420 4.340 -0.000 0.000 0.225 60 L C 0.245 177.112 176.870 -0.005 0.000 1.128 60 L CA 0.083 54.918 54.840 -0.008 0.000 0.868 60 L CB 0.483 42.537 42.059 -0.008 0.000 1.006 60 L HN -0.216 nan 8.230 nan 0.000 0.454 61 V N -0.178 119.736 119.914 -0.000 0.000 2.513 61 V HA 0.881 5.001 4.120 -0.000 0.000 0.299 61 V C 0.252 176.348 176.094 0.003 0.000 1.035 61 V CA -0.518 61.785 62.300 0.004 0.000 0.889 61 V CB 1.348 33.178 31.823 0.012 0.000 0.988 61 V HN 0.284 nan 8.190 nan 0.000 0.440 62 G N 4.066 112.869 108.800 0.005 0.000 2.337 62 G HA2 0.286 4.246 3.960 -0.000 0.000 0.310 62 G HA3 0.286 4.246 3.960 -0.000 0.000 0.310 62 G C -1.731 173.175 174.900 0.010 0.000 1.534 62 G CA -0.876 44.226 45.100 0.003 0.000 0.982 62 G HN 0.612 nan 8.290 nan 0.000 0.672 63 I N 1.302 121.881 120.570 0.015 0.000 2.439 63 I HA 0.619 4.789 4.170 -0.000 0.000 0.285 63 I C 0.311 176.440 176.117 0.020 0.000 1.021 63 I CA -0.799 60.529 61.300 0.047 0.000 1.091 63 I CB 2.016 40.073 38.000 0.095 0.000 1.242 63 I HN 0.807 nan 8.210 nan 0.000 0.439 64 R N 4.163 124.684 120.500 0.036 0.000 2.799 64 R HA 0.640 4.980 4.340 -0.000 0.000 0.270 64 R C -1.385 174.962 176.300 0.079 0.000 1.010 64 R CA -0.935 55.153 56.100 -0.021 0.000 0.916 64 R CB 2.309 32.581 30.300 -0.047 0.000 1.228 64 R HN 0.492 nan 8.270 nan 0.000 0.469 65 E N 1.086 121.317 120.200 0.051 0.000 2.151 65 E HA 0.168 4.518 4.350 -0.000 0.000 0.275 65 E C -1.368 175.258 176.600 0.042 0.000 0.936 65 E CA -0.523 55.952 56.400 0.124 0.000 0.777 65 E CB 1.626 31.477 29.700 0.251 0.000 1.108 65 E HN 0.586 nan 8.360 nan 0.000 0.401 66 E N 3.677 123.901 120.200 0.039 0.000 2.244 66 E HA 0.400 4.750 4.350 -0.000 0.000 0.260 66 E C 0.263 176.874 176.600 0.018 0.000 0.884 66 E CA -0.002 56.408 56.400 0.017 0.000 0.777 66 E CB 1.049 30.754 29.700 0.009 0.000 1.197 66 E HN 0.836 nan 8.360 nan 0.000 0.416 67 G N 3.043 111.851 108.800 0.014 0.000 2.652 67 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.318 67 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.318 67 G C 0.812 175.723 174.900 0.018 0.000 1.295 67 G CA 0.784 45.891 45.100 0.012 0.000 0.999 67 G HN 0.803 nan 8.290 nan 0.000 0.548 68 T N -1.226 113.333 114.554 0.008 0.000 3.272 68 T HA 0.428 4.778 4.350 -0.000 0.000 0.250 68 T C 0.090 174.790 174.700 -0.001 0.000 1.082 68 T CA 1.029 63.131 62.100 0.004 0.000 0.968 68 T CB 0.028 68.893 68.868 -0.005 0.000 1.015 68 T HN 0.520 nan 8.240 nan 0.000 0.563 69 D N 0.635 121.040 120.400 0.008 0.000 2.350 69 D HA 0.509 5.149 4.640 -0.000 0.000 0.238 69 D C -0.809 175.510 176.300 0.032 0.000 0.989 69 D CA -0.583 53.421 54.000 0.006 0.000 0.921 69 D CB 2.599 43.400 40.800 0.002 0.000 1.297 69 D HN -0.001 nan 8.370 nan 0.000 0.490 70 V N 1.282 121.213 119.914 0.028 0.000 2.427 70 V HA 0.308 4.428 4.120 -0.000 0.000 0.286 70 V C -0.020 176.099 176.094 0.041 0.000 1.034 70 V CA -0.622 61.715 62.300 0.061 0.000 0.893 70 V CB 1.790 33.645 31.823 0.053 0.000 0.982 70 V HN 0.270 nan 8.190 nan 0.000 0.452 71 V N 6.672 126.613 119.914 0.046 0.000 2.417 71 V HA 0.527 4.647 4.120 -0.000 0.000 0.291 71 V C -0.250 175.859 176.094 0.026 0.000 1.024 71 V CA -0.409 61.906 62.300 0.026 0.000 0.861 71 V CB 1.656 33.489 31.823 0.016 0.000 0.985 71 V HN 0.656 nan 8.190 nan 0.000 0.436 72 I N 3.817 124.395 120.570 0.015 0.000 2.389 72 I HA 0.484 4.654 4.170 -0.000 0.000 0.288 72 I C 1.038 177.150 176.117 -0.009 0.000 0.999 72 I CA -0.506 60.798 61.300 0.007 0.000 1.129 72 I CB 1.737 39.739 38.000 0.003 0.000 1.288 72 I HN 0.724 nan 8.210 nan 0.000 0.444 73 G N 3.632 112.428 108.800 -0.008 0.000 2.414 73 G HA2 0.222 4.182 3.960 -0.000 0.000 0.236 73 G HA3 0.222 4.182 3.960 -0.000 0.000 0.236 73 G C 1.028 175.911 174.900 -0.028 0.000 1.293 73 G CA 0.194 45.284 45.100 -0.017 0.000 0.869 73 G HN 0.881 nan 8.290 nan 0.000 0.556 74 A N 2.992 125.787 122.820 -0.042 0.000 1.978 74 A HA -0.072 4.248 4.320 -0.000 0.000 0.220 74 A C 2.166 179.728 177.584 -0.037 0.000 1.170 74 A CA 1.261 53.262 52.037 -0.060 0.000 0.636 74 A CB -0.152 18.805 19.000 -0.070 0.000 0.810 74 A HN 0.555 nan 8.150 nan 0.000 0.448 75 M N 0.533 120.122 119.600 -0.018 0.000 2.561 75 M HA 0.045 4.525 4.480 -0.000 0.000 0.238 75 M C 0.035 176.338 176.300 0.005 0.000 1.131 75 M CA 0.447 55.745 55.300 -0.003 0.000 1.046 75 M CB -1.036 31.567 32.600 0.005 0.000 1.532 75 M HN 0.176 nan 8.290 nan 0.000 0.497 76 T N 2.560 117.114 114.554 -0.000 0.000 2.867 76 T HA 0.123 4.473 4.350 -0.000 0.000 0.297 76 T C 0.978 175.683 174.700 0.009 0.000 0.989 76 T CA 0.072 62.177 62.100 0.008 0.000 1.159 76 T CB 0.451 69.321 68.868 0.003 0.000 0.928 76 T HN 0.464 nan 8.240 nan 0.000 0.538 77 T N 2.125 116.695 114.554 0.027 0.000 2.849 77 T HA 0.162 4.512 4.350 -0.000 0.000 0.284 77 T C 1.432 176.139 174.700 0.012 0.000 1.004 77 T CA -0.946 61.171 62.100 0.028 0.000 1.021 77 T CB 0.868 69.773 68.868 0.061 0.000 1.013 77 T HN 0.410 nan 8.240 nan 0.000 0.527 78 Q N 0.368 120.165 119.800 -0.006 0.000 2.096 78 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 78 Q C 2.043 178.017 176.000 -0.043 0.000 0.982 78 Q CA 2.242 58.024 55.803 -0.034 0.000 0.850 78 Q CB -0.855 27.854 28.738 -0.048 0.000 0.901 78 Q HN 1.012 nan 8.270 nan 0.000 0.422 79 H N 0.705 119.691 119.070 -0.139 0.000 2.352 79 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 79 H C 1.868 177.137 175.328 -0.098 0.000 1.097 79 H CA 2.085 58.018 56.048 -0.191 0.000 1.311 79 H CB 0.008 29.575 29.762 -0.325 0.000 1.377 79 H HN 0.266 nan 8.280 nan 0.000 0.504 80 A N 0.595 123.438 122.820 0.039 0.000 1.898 80 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 80 A C 2.513 180.066 177.584 -0.052 0.000 1.181 80 A CA 1.421 53.462 52.037 0.007 0.000 0.620 80 A CB -0.798 18.236 19.000 0.058 0.000 0.819 80 A HN 0.482 nan 8.150 nan 0.000 0.442 81 L N -0.645 120.547 121.223 -0.052 0.000 2.012 81 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 81 L C 2.484 179.299 176.870 -0.092 0.000 1.073 81 L CA 1.498 56.302 54.840 -0.059 0.000 0.748 81 L CB -0.637 41.387 42.059 -0.058 0.000 0.891 81 L HN 0.363 nan 8.230 nan 0.000 0.431 82 I N -0.013 120.474 120.570 -0.138 0.000 2.286 82 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 82 I C 2.507 178.521 176.117 -0.172 0.000 1.115 82 I CA 1.423 62.626 61.300 -0.161 0.000 1.392 82 I CB -0.701 37.177 38.000 -0.203 0.000 1.065 82 I HN 0.269 nan 8.210 nan 0.000 0.418 83 G N -0.590 108.075 108.800 -0.224 0.000 2.534 83 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 83 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 83 G C 0.913 175.769 174.900 -0.074 0.000 1.128 83 G CA 0.148 45.143 45.100 -0.175 0.000 0.784 83 G HN 0.316 nan 8.290 nan 0.000 0.542 84 S N 0.702 116.373 115.700 -0.047 0.000 2.430 84 S HA 0.194 4.664 4.470 -0.000 0.000 0.282 84 S C 0.790 175.394 174.600 0.007 0.000 1.186 84 S CA -0.580 57.627 58.200 0.012 0.000 1.060 84 S CB 0.535 63.761 63.200 0.042 0.000 0.966 84 S HN 0.185 nan 8.310 nan 0.000 0.501 85 D N 3.945 124.363 120.400 0.030 0.000 2.277 85 D HA -0.039 4.601 4.640 -0.000 0.000 0.208 85 D C 1.219 177.528 176.300 0.016 0.000 0.962 85 D CA 0.621 54.627 54.000 0.012 0.000 0.865 85 D CB -0.110 40.703 40.800 0.021 0.000 0.939 85 D HN 0.699 nan 8.370 nan 0.000 0.510 86 F N 1.263 121.195 119.950 -0.030 0.000 2.146 86 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 86 F C 1.997 177.777 175.800 -0.033 0.000 1.096 86 F CA 0.925 58.909 58.000 -0.027 0.000 1.275 86 F CB -0.230 38.757 39.000 -0.022 0.000 1.008 86 F HN -0.123 nan 8.300 nan 0.000 0.480 87 L N -0.320 120.794 121.223 -0.183 0.000 2.093 87 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 87 L C 2.591 179.318 176.870 -0.238 0.000 1.085 87 L CA 1.191 55.893 54.840 -0.230 0.000 0.755 87 L CB -0.813 41.202 42.059 -0.073 0.000 0.904 87 L HN 0.270 nan 8.230 nan 0.000 0.435 88 A N -0.471 122.244 122.820 -0.176 0.000 2.015 88 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 88 A C 2.377 179.845 177.584 -0.194 0.000 1.163 88 A CA 1.433 53.372 52.037 -0.164 0.000 0.646 88 A CB -0.416 18.520 19.000 -0.106 0.000 0.806 88 A HN 0.458 nan 8.150 nan 0.000 0.448 89 A N -0.629 122.056 122.820 -0.225 0.000 1.970 89 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 89 A C 2.128 179.581 177.584 -0.217 0.000 1.170 89 A CA 1.395 53.311 52.037 -0.200 0.000 0.645 89 A CB -0.136 18.749 19.000 -0.192 0.000 0.816 89 A HN 0.350 nan 8.150 nan 0.000 0.447 90 K N -1.171 119.040 120.400 -0.315 0.000 2.168 90 K HA 0.297 4.617 4.320 -0.000 0.000 0.201 90 K C 0.118 176.635 176.600 -0.138 0.000 1.049 90 K CA 0.624 56.766 56.287 -0.242 0.000 0.974 90 K CB 0.085 32.360 32.500 -0.375 0.000 0.792 90 K HN 0.391 nan 8.250 nan 0.000 0.463 91 L N 2.466 123.576 121.223 -0.189 0.000 2.783 91 L HA 0.183 4.523 4.340 -0.000 0.000 0.265 91 L C -1.916 174.820 176.870 -0.223 0.000 1.398 91 L CA -0.944 53.802 54.840 -0.157 0.000 0.802 91 L CB 1.561 43.539 42.059 -0.134 0.000 1.126 91 L HN -0.092 nan 8.230 nan 0.000 0.529 92 P HA -0.204 nan 4.420 nan 0.000 0.223 92 P C 1.548 178.624 177.300 -0.372 0.000 1.144 92 P CA 1.226 64.050 63.100 -0.460 0.000 0.783 92 P CB 0.559 31.798 31.700 -0.769 0.000 0.771 93 I N -0.853 119.522 120.570 -0.325 0.000 2.614 93 I HA -0.180 3.990 4.170 -0.000 0.000 0.258 93 I C 2.164 178.272 176.117 -0.016 0.000 1.189 93 I CA 0.860 62.165 61.300 0.007 0.000 1.462 93 I CB -0.130 37.950 38.000 0.135 0.000 1.092 93 I HN -0.190 nan 8.210 nan 0.000 0.442 94 I N 0.331 120.855 120.570 -0.076 0.000 2.163 94 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 94 I C 2.686 178.752 176.117 -0.085 0.000 1.081 94 I CA 1.132 62.383 61.300 -0.081 0.000 1.353 94 I CB -0.563 37.390 38.000 -0.079 0.000 1.054 94 I HN 0.206 nan 8.210 nan 0.000 0.407 95 R N 1.310 121.762 120.500 -0.080 0.000 2.096 95 R HA -0.287 4.053 4.340 -0.000 0.000 0.240 95 R C 2.247 178.520 176.300 -0.044 0.000 1.139 95 R CA 2.374 58.433 56.100 -0.069 0.000 0.952 95 R CB -0.322 29.937 30.300 -0.068 0.000 0.854 95 R HN 0.395 nan 8.270 nan 0.000 0.436 96 E N -0.786 119.414 120.200 0.000 0.000 2.085 96 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 96 E C 1.530 178.129 176.600 -0.002 0.000 0.994 96 E CA 2.057 58.486 56.400 0.049 0.000 0.801 96 E CB -0.010 29.783 29.700 0.155 0.000 0.743 96 E HN 0.386 nan 8.360 nan 0.000 0.453 97 T N -0.159 114.340 114.554 -0.091 0.000 2.737 97 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 97 T C 2.094 176.660 174.700 -0.223 0.000 1.038 97 T CA 1.275 63.184 62.100 -0.318 0.000 1.144 97 T CB -0.286 68.261 68.868 -0.534 0.000 0.866 97 T HN 0.081 nan 8.240 nan 0.000 0.434 98 S N 1.412 117.019 115.700 -0.154 0.000 2.383 98 S HA 0.027 4.497 4.470 -0.000 0.000 0.229 98 S C 1.917 176.463 174.600 -0.089 0.000 1.030 98 S CA 0.803 58.933 58.200 -0.117 0.000 1.002 98 S CB -0.484 62.655 63.200 -0.101 0.000 0.829 98 S HN 0.360 nan 8.310 nan 0.000 0.467 99 L N 0.684 121.864 121.223 -0.070 0.000 2.456 99 L HA 0.037 4.377 4.340 -0.000 0.000 0.224 99 L C 1.361 178.214 176.870 -0.029 0.000 1.148 99 L CA 0.661 55.473 54.840 -0.048 0.000 0.825 99 L CB -0.300 41.740 42.059 -0.032 0.000 0.937 99 L HN 0.286 nan 8.230 nan 0.000 0.450 100 L N -0.703 120.503 121.223 -0.029 0.000 2.640 100 L HA 0.215 4.555 4.340 -0.000 0.000 0.230 100 L C 0.438 177.298 176.870 -0.018 0.000 1.123 100 L CA -0.107 54.736 54.840 0.004 0.000 0.900 100 L CB 0.381 42.486 42.059 0.076 0.000 1.146 100 L HN 0.100 nan 8.230 nan 0.000 0.484 101 I N 0.307 120.847 120.570 -0.049 0.000 2.331 101 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 101 I C 1.121 177.204 176.117 -0.057 0.000 0.998 101 I CA -0.220 61.048 61.300 -0.054 0.000 1.267 101 I CB 1.284 39.249 38.000 -0.057 0.000 1.386 101 I HN 0.215 nan 8.210 nan 0.000 0.476 102 A N 5.707 128.479 122.820 -0.080 0.000 5.483 102 A HA -0.301 4.019 4.320 -0.000 0.000 0.309 102 A C -0.148 177.410 177.584 -0.044 0.000 1.898 102 A CA 1.659 53.653 52.037 -0.072 0.000 0.716 102 A CB -1.218 17.760 19.000 -0.037 0.000 1.309 102 A HN 0.971 nan 8.150 nan 0.000 0.380 103 D N -3.036 117.350 120.400 -0.024 0.000 2.677 103 D HA 0.619 5.259 4.640 -0.000 0.000 0.298 103 D C -2.419 173.877 176.300 -0.008 0.000 1.250 103 D CA -0.530 53.465 54.000 -0.010 0.000 0.888 103 D CB 0.158 40.962 40.800 0.007 0.000 1.397 103 D HN 0.126 nan 8.370 nan 0.000 0.461 104 P HA -0.098 nan 4.420 nan 0.000 0.215 104 P C 1.182 178.515 177.300 0.054 0.000 1.157 104 P CA 1.734 64.831 63.100 -0.004 0.000 0.863 104 P CB 0.177 31.904 31.700 0.045 0.000 0.787 105 Q N -0.558 119.310 119.800 0.112 0.000 2.061 105 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 105 Q C 2.151 178.175 176.000 0.040 0.000 0.984 105 Q CA 1.523 57.413 55.803 0.144 0.000 0.846 105 Q CB -1.087 27.722 28.738 0.118 0.000 0.902 105 Q HN 0.250 nan 8.270 nan 0.000 0.421 106 I N 0.083 120.651 120.570 -0.003 0.000 2.286 106 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 106 I C 2.164 178.187 176.117 -0.156 0.000 1.115 106 I CA 1.181 62.405 61.300 -0.127 0.000 1.392 106 I CB -0.224 37.793 38.000 0.028 0.000 1.065 106 I HN 0.128 nan 8.210 nan 0.000 0.418 107 R N -0.542 119.907 120.500 -0.085 0.000 2.189 107 R HA -0.142 4.198 4.340 -0.000 0.000 0.223 107 R C 2.136 178.385 176.300 -0.084 0.000 1.092 107 R CA 1.059 57.103 56.100 -0.092 0.000 0.989 107 R CB -0.280 29.957 30.300 -0.104 0.000 0.876 107 R HN 0.318 nan 8.270 nan 0.000 0.457 108 Y N -0.249 119.998 120.300 -0.089 0.000 2.352 108 Y HA -0.103 4.447 4.550 -0.000 0.000 0.292 108 Y C 2.202 178.025 175.900 -0.128 0.000 1.136 108 Y CA 1.120 59.143 58.100 -0.128 0.000 1.227 108 Y CB 0.182 38.536 38.460 -0.176 0.000 0.991 108 Y HN -0.025 nan 8.280 nan 0.000 0.545 109 M N -1.681 117.881 119.600 -0.064 0.000 2.800 109 M HA 0.253 4.733 4.480 -0.000 0.000 0.257 109 M C 1.337 177.574 176.300 -0.104 0.000 1.309 109 M CA 0.479 55.699 55.300 -0.134 0.000 1.202 109 M CB -1.123 31.260 32.600 -0.363 0.000 1.273 109 M HN 0.025 nan 8.290 nan 0.000 0.528 110 G N 2.098 110.808 108.800 -0.151 0.000 2.432 110 G HA2 0.273 4.233 3.960 -0.000 0.000 0.239 110 G HA3 0.273 4.233 3.960 -0.000 0.000 0.239 110 G C 0.123 175.017 174.900 -0.010 0.000 1.291 110 G CA 0.025 45.101 45.100 -0.041 0.000 0.863 110 G HN 0.424 nan 8.290 nan 0.000 0.560 111 T N 0.220 114.780 114.554 0.010 0.000 2.940 111 T HA 0.411 4.761 4.350 -0.000 0.000 0.288 111 T C 1.513 176.205 174.700 -0.012 0.000 1.033 111 T CA -0.857 61.244 62.100 0.001 0.000 1.033 111 T CB 1.696 70.566 68.868 0.004 0.000 1.079 111 T HN 0.345 nan 8.240 nan 0.000 0.496 112 I N 1.024 121.578 120.570 -0.027 0.000 2.315 112 I HA 0.067 4.237 4.170 -0.000 0.000 0.248 112 I C 2.325 178.394 176.117 -0.081 0.000 1.117 112 I CA 1.692 62.965 61.300 -0.046 0.000 1.404 112 I CB -0.675 37.296 38.000 -0.048 0.000 1.071 112 I HN 0.930 nan 8.210 nan 0.000 0.419 113 G N -0.135 108.612 108.800 -0.089 0.000 2.408 113 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.217 113 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.217 113 G C 1.585 176.427 174.900 -0.097 0.000 1.150 113 G CA 0.621 45.638 45.100 -0.140 0.000 0.776 113 G HN 0.524 nan 8.290 nan 0.000 0.542 114 G N 0.616 109.397 108.800 -0.032 0.000 2.402 114 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 114 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 114 G C 1.700 176.621 174.900 0.034 0.000 1.162 114 G CA 1.004 46.112 45.100 0.013 0.000 0.777 114 G HN 0.436 nan 8.290 nan 0.000 0.539 115 N N 1.175 119.887 118.700 0.020 0.000 2.120 115 N HA -0.086 4.654 4.740 -0.000 0.000 0.188 115 N C 2.507 178.049 175.510 0.054 0.000 1.024 115 N CA 1.315 54.392 53.050 0.045 0.000 0.852 115 N CB -0.149 38.352 38.487 0.022 0.000 1.003 115 N HN 0.250 nan 8.380 nan 0.000 0.424 116 A N 0.544 123.352 122.820 -0.020 0.000 1.929 116 A HA 0.119 4.439 4.320 -0.000 0.000 0.216 116 A C 2.237 179.864 177.584 0.072 0.000 1.176 116 A CA 1.626 53.642 52.037 -0.035 0.000 0.628 116 A CB -0.594 18.140 19.000 -0.442 0.000 0.816 116 A HN 0.399 nan 8.150 nan 0.000 0.444 117 A N -0.310 122.514 122.820 0.007 0.000 2.072 117 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 117 A C 1.892 179.607 177.584 0.218 0.000 1.156 117 A CA 1.109 53.227 52.037 0.135 0.000 0.701 117 A CB -0.703 18.328 19.000 0.051 0.000 0.816 117 A HN 0.701 nan 8.150 nan 0.000 0.458 118 N N -0.373 118.439 118.700 0.186 0.000 2.084 118 N HA -0.068 4.672 4.740 -0.000 0.000 0.190 118 N C 1.322 176.967 175.510 0.225 0.000 1.030 118 N CA 1.640 54.807 53.050 0.195 0.000 0.849 118 N CB -0.128 38.462 38.487 0.172 0.000 1.012 118 N HN 0.550 nan 8.380 nan 0.000 0.423 119 G N 0.512 109.422 108.800 0.183 0.000 2.176 119 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.232 119 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.232 119 G C -0.327 174.310 174.900 -0.438 0.000 0.986 119 G CA 0.196 45.325 45.100 0.047 0.000 0.643 119 G HN 0.547 nan 8.290 nan 0.000 0.522 120 D N 1.271 121.406 120.400 -0.442 0.000 2.343 120 D HA 0.372 5.012 4.640 -0.000 0.000 0.255 120 D C -0.383 175.742 176.300 -0.292 0.000 1.187 120 D CA -1.635 52.035 54.000 -0.550 0.000 0.875 120 D CB 1.570 42.219 40.800 -0.250 0.000 1.136 120 D HN 0.137 nan 8.370 nan 0.000 0.469 121 P HA -0.030 nan 4.420 nan 0.000 0.228 121 P C 1.200 178.435 177.300 -0.108 0.000 1.151 121 P CA 0.491 63.495 63.100 -0.159 0.000 0.770 121 P CB 0.173 31.805 31.700 -0.115 0.000 0.786 122 G N -0.525 108.174 108.800 -0.169 0.000 2.484 122 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.218 122 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.218 122 G C 0.648 175.636 174.900 0.146 0.000 1.130 122 G CA -0.085 44.965 45.100 -0.084 0.000 0.784 122 G HN 0.336 nan 8.290 nan 0.000 0.543 123 N N 0.791 119.527 118.700 0.060 0.000 2.454 123 N HA 0.114 4.854 4.740 -0.000 0.000 0.254 123 N C 0.488 176.059 175.510 0.102 0.000 1.228 123 N CA -0.027 53.100 53.050 0.129 0.000 0.900 123 N CB 0.985 39.516 38.487 0.073 0.000 1.089 123 N HN 0.001 nan 8.380 nan 0.000 0.449 124 D N 1.532 121.991 120.400 0.099 0.000 2.183 124 D HA -0.058 4.582 4.640 -0.000 0.000 0.205 124 D C 1.594 177.894 176.300 0.000 0.000 0.962 124 D CA 1.034 55.076 54.000 0.070 0.000 0.849 124 D CB 0.121 40.891 40.800 -0.050 0.000 0.978 124 D HN 0.549 nan 8.370 nan 0.000 0.488 125 M N 0.506 120.094 119.600 -0.020 0.000 2.159 125 M HA -0.058 4.422 4.480 -0.000 0.000 0.263 125 M C -0.758 175.573 176.300 0.051 0.000 1.063 125 M CA 1.197 56.491 55.300 -0.009 0.000 1.110 125 M CB -1.941 30.655 32.600 -0.005 0.000 1.374 125 M HN -0.078 nan 8.290 nan 0.000 0.411 126 P HA -0.121 nan 4.420 nan 0.000 0.214 126 P C 1.330 178.635 177.300 0.009 0.000 1.163 126 P CA 2.115 65.218 63.100 0.003 0.000 0.889 126 P CB -0.141 31.349 31.700 -0.350 0.000 0.790 127 A N -1.184 121.645 122.820 0.015 0.000 2.014 127 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 127 A C 2.086 179.755 177.584 0.143 0.000 1.163 127 A CA 1.050 53.135 52.037 0.081 0.000 0.652 127 A CB -1.571 17.491 19.000 0.103 0.000 0.808 127 A HN 0.134 nan 8.150 nan 0.000 0.449 128 L N -0.680 120.639 121.223 0.161 0.000 2.017 128 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 128 L C 2.277 179.200 176.870 0.088 0.000 1.073 128 L CA 2.086 57.014 54.840 0.147 0.000 0.745 128 L CB -0.494 41.603 42.059 0.063 0.000 0.894 128 L HN 0.303 nan 8.230 nan 0.000 0.432 129 M N -1.010 118.640 119.600 0.082 0.000 2.213 129 M HA -0.195 4.285 4.480 -0.000 0.000 0.263 129 M C 2.230 178.517 176.300 -0.023 0.000 1.062 129 M CA 1.516 56.854 55.300 0.064 0.000 1.105 129 M CB -1.220 31.490 32.600 0.184 0.000 1.385 129 M HN 0.457 nan 8.290 nan 0.000 0.417 130 Q N -0.906 118.889 119.800 -0.008 0.000 2.079 130 Q HA -0.184 4.156 4.340 -0.000 0.000 0.200 130 Q C 2.471 178.378 176.000 -0.155 0.000 0.974 130 Q CA 1.718 57.455 55.803 -0.110 0.000 0.840 130 Q CB -0.455 28.295 28.738 0.019 0.000 0.898 130 Q HN 0.670 nan 8.270 nan 0.000 0.430 131 C N 0.677 120.012 119.300 0.058 0.000 2.429 131 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 131 C C 2.276 177.288 174.990 0.036 0.000 1.262 131 C CA 0.599 59.699 59.018 0.136 0.000 1.733 131 C CB -0.871 26.975 27.740 0.176 0.000 2.010 131 C HN 0.461 nan 8.230 nan 0.000 0.483 132 L N 1.024 122.240 121.223 -0.012 0.000 2.554 132 L HA 0.216 4.556 4.340 -0.000 0.000 0.226 132 L C 1.850 178.653 176.870 -0.111 0.000 1.137 132 L CA 0.869 55.682 54.840 -0.045 0.000 0.863 132 L CB -0.828 41.211 42.059 -0.033 0.000 0.985 132 L HN 0.610 nan 8.230 nan 0.000 0.451 133 G N 1.018 109.700 108.800 -0.197 0.000 2.295 133 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.287 133 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.287 133 G C 0.372 175.154 174.900 -0.197 0.000 1.055 133 G CA 0.179 45.117 45.100 -0.269 0.000 0.922 133 G HN 0.510 nan 8.290 nan 0.000 0.503 134 A N -0.602 122.118 122.820 -0.166 0.000 2.366 134 A HA 0.888 5.208 4.320 -0.000 0.000 0.249 134 A C 0.801 178.258 177.584 -0.211 0.000 1.084 134 A CA 0.789 52.753 52.037 -0.121 0.000 0.794 134 A CB 0.882 19.869 19.000 -0.022 0.000 1.034 134 A HN 2.190 nan 8.150 nan 0.000 0.491 135 A N 0.607 123.351 122.820 -0.127 0.000 2.350 135 A HA 0.684 5.004 4.320 -0.000 0.000 0.324 135 A C -1.365 176.239 177.584 0.034 0.000 1.118 135 A CA -0.456 51.493 52.037 -0.147 0.000 0.783 135 A CB 0.628 19.579 19.000 -0.081 0.000 1.236 135 A HN 0.657 nan 8.150 nan 0.000 0.457 136 Y N 0.905 121.128 120.300 -0.128 0.000 2.328 136 Y HA 0.364 4.914 4.550 -0.000 0.000 0.337 136 Y C 0.454 176.297 175.900 -0.095 0.000 1.008 136 Y CA -1.235 56.767 58.100 -0.164 0.000 1.129 136 Y CB 1.063 39.319 38.460 -0.340 0.000 1.185 136 Y HN 0.663 nan 8.280 nan 0.000 0.476 137 E N 4.433 124.684 120.200 0.084 0.000 2.167 137 E HA 0.442 4.792 4.350 -0.000 0.000 0.284 137 E C -1.008 175.610 176.600 0.031 0.000 1.016 137 E CA -0.368 56.057 56.400 0.041 0.000 0.817 137 E CB 1.109 30.820 29.700 0.019 0.000 1.080 137 E HN 0.485 nan 8.360 nan 0.000 0.397 138 L N 2.501 123.749 121.223 0.043 0.000 2.329 138 L HA 0.486 4.826 4.340 -0.000 0.000 0.279 138 L C -0.116 176.768 176.870 0.024 0.000 1.014 138 L CA -0.699 54.166 54.840 0.042 0.000 0.814 138 L CB 1.980 44.085 42.059 0.077 0.000 1.257 138 L HN 0.423 nan 8.230 nan 0.000 0.424 139 T N 1.389 115.951 114.554 0.014 0.000 2.824 139 T HA 0.726 5.076 4.350 -0.000 0.000 0.282 139 T C 0.081 174.782 174.700 0.003 0.000 0.993 139 T CA -0.534 61.569 62.100 0.006 0.000 0.967 139 T CB 2.040 70.907 68.868 -0.001 0.000 0.960 139 T HN 0.843 nan 8.240 nan 0.000 0.441 140 G N 2.116 110.916 108.800 0.001 0.000 2.975 140 G HA2 0.633 4.593 3.960 -0.000 0.000 0.291 140 G HA3 0.633 4.593 3.960 -0.000 0.000 0.291 140 G C -2.084 172.811 174.900 -0.008 0.000 1.334 140 G CA -1.166 43.932 45.100 -0.004 0.000 0.843 140 G HN 0.378 nan 8.290 nan 0.000 0.548 141 P HA 0.012 nan 4.420 nan 0.000 0.226 141 P C 0.632 177.926 177.300 -0.010 0.000 1.153 141 P CA 1.050 64.142 63.100 -0.014 0.000 0.777 141 P CB 0.429 32.118 31.700 -0.018 0.000 0.794 142 E N -0.485 119.711 120.200 -0.006 0.000 2.474 142 E HA 0.326 4.676 4.350 -0.000 0.000 0.195 142 E C 1.036 177.635 176.600 -0.002 0.000 1.039 142 E CA 0.269 56.667 56.400 -0.004 0.000 0.881 142 E CB 0.328 30.026 29.700 -0.003 0.000 0.970 142 E HN 0.227 nan 8.360 nan 0.000 0.486 143 G N 1.408 110.207 108.800 -0.002 0.000 2.396 143 G HA2 0.023 3.983 3.960 -0.000 0.000 0.254 143 G HA3 0.023 3.983 3.960 -0.000 0.000 0.254 143 G C -0.879 174.022 174.900 0.002 0.000 1.248 143 G CA -0.598 44.502 45.100 -0.001 0.000 1.033 143 G HN 0.283 nan 8.290 nan 0.000 0.502 144 A N -0.086 122.736 122.820 0.003 0.000 2.340 144 A HA 0.933 5.253 4.320 -0.000 0.000 0.268 144 A C 0.657 178.247 177.584 0.010 0.000 1.100 144 A CA 1.024 53.065 52.037 0.006 0.000 0.803 144 A CB 0.538 19.540 19.000 0.004 0.000 1.043 144 A HN 1.876 nan 8.150 nan 0.000 0.488 145 R N 0.605 121.116 120.500 0.017 0.000 2.733 145 R HA 0.709 5.049 4.340 -0.000 0.000 0.272 145 R C -1.830 174.487 176.300 0.028 0.000 1.029 145 R CA -0.879 55.233 56.100 0.019 0.000 0.888 145 R CB 1.016 31.328 30.300 0.021 0.000 1.251 145 R HN 0.417 nan 8.270 nan 0.000 0.464 146 I N 1.939 122.522 120.570 0.022 0.000 2.465 146 I HA 0.444 4.614 4.170 -0.000 0.000 0.291 146 I C -0.705 175.423 176.117 0.018 0.000 1.014 146 I CA -1.138 60.174 61.300 0.020 0.000 1.093 146 I CB 2.104 40.103 38.000 -0.001 0.000 1.267 146 I HN 0.381 nan 8.210 nan 0.000 0.431 147 V N 4.870 124.801 119.914 0.028 0.000 2.487 147 V HA 0.499 4.619 4.120 -0.000 0.000 0.298 147 V C 0.521 176.543 176.094 -0.120 0.000 1.028 147 V CA -0.829 61.479 62.300 0.014 0.000 0.860 147 V CB 1.778 33.690 31.823 0.150 0.000 0.991 147 V HN 0.887 nan 8.190 nan 0.000 0.427 148 A N 3.523 126.254 122.820 -0.147 0.000 2.531 148 A HA 0.529 4.849 4.320 -0.000 0.000 0.236 148 A C 1.630 178.971 177.584 -0.405 0.000 1.062 148 A CA 0.548 52.429 52.037 -0.260 0.000 0.760 148 A CB 0.325 19.207 19.000 -0.197 0.000 0.995 148 A HN 1.494 nan 8.150 nan 0.000 0.501 149 A N 2.255 124.680 122.820 -0.658 0.000 1.940 149 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 149 A C 2.124 179.633 177.584 -0.124 0.000 1.176 149 A CA 1.812 53.449 52.037 -0.668 0.000 0.631 149 A CB -0.428 18.243 19.000 -0.548 0.000 0.814 149 A HN 0.896 nan 8.150 nan 0.000 0.446 150 R N -0.446 119.951 120.500 -0.171 0.000 2.193 150 R HA -0.092 4.248 4.340 -0.000 0.000 0.229 150 R C 0.273 176.600 176.300 0.046 0.000 1.110 150 R CA 1.307 57.366 56.100 -0.068 0.000 0.988 150 R CB -0.111 30.038 30.300 -0.252 0.000 0.871 150 R HN 0.464 nan 8.270 nan 0.000 0.458 151 D N -1.497 118.907 120.400 0.006 0.000 2.395 151 D HA -0.030 4.610 4.640 -0.000 0.000 0.213 151 D C 0.450 176.776 176.300 0.044 0.000 1.110 151 D CA 0.165 54.184 54.000 0.033 0.000 0.835 151 D CB 0.297 41.095 40.800 -0.003 0.000 0.965 151 D HN 0.204 nan 8.370 nan 0.000 0.505 152 Y N 0.033 120.252 120.300 -0.134 0.000 2.510 152 Y HA 0.079 4.629 4.550 -0.000 0.000 0.273 152 Y C -0.386 175.273 175.900 -0.403 0.000 1.119 152 Y CA 0.347 58.252 58.100 -0.324 0.000 1.286 152 Y CB 0.275 38.427 38.460 -0.514 0.000 1.061 152 Y HN -0.213 nan 8.280 nan 0.000 0.542 153 Y N 0.442 120.808 120.300 0.110 0.000 2.328 153 Y HA 0.341 4.891 4.550 -0.000 0.000 0.336 153 Y C 0.673 176.599 175.900 0.043 0.000 0.960 153 Y CA -0.768 57.378 58.100 0.076 0.000 1.134 153 Y CB 1.822 40.361 38.460 0.131 0.000 1.166 153 Y HN -0.097 nan 8.280 nan 0.000 0.464 154 Q N 1.651 121.541 119.800 0.150 0.000 2.378 154 Q HA 0.422 4.762 4.340 -0.000 0.000 0.229 154 Q C 0.713 176.769 176.000 0.094 0.000 0.882 154 Q CA 0.438 56.301 55.803 0.100 0.000 0.936 154 Q CB 1.558 30.327 28.738 0.052 0.000 1.092 154 Q HN 0.923 nan 8.270 nan 0.000 0.535 155 G N -0.735 108.166 108.800 0.168 0.000 2.428 155 G HA2 0.538 4.498 3.960 -0.000 0.000 0.304 155 G HA3 0.538 4.498 3.960 -0.000 0.000 0.304 155 G C -1.641 173.375 174.900 0.194 0.000 1.303 155 G CA -0.459 44.724 45.100 0.138 0.000 0.825 155 G HN 0.057 nan 8.290 nan 0.000 0.484 156 A N -0.733 122.189 122.820 0.170 0.000 2.444 156 A HA 0.558 4.878 4.320 -0.000 0.000 0.273 156 A C 0.156 177.839 177.584 0.166 0.000 1.136 156 A CA 0.269 52.323 52.037 0.029 0.000 0.799 156 A CB -0.960 18.079 19.000 0.065 0.000 1.081 156 A HN 1.726 nan 8.150 nan 0.000 0.509 157 Y N -0.770 119.607 120.300 0.128 0.000 3.589 157 Y HA -0.227 4.323 4.550 -0.000 0.000 0.218 157 Y C -0.471 175.304 175.900 -0.208 0.000 1.234 157 Y CA 1.105 59.191 58.100 -0.023 0.000 1.576 157 Y CB -2.782 35.618 38.460 -0.100 0.000 1.487 157 Y HN 0.591 nan 8.280 nan 0.000 0.616 158 F N -0.079 119.919 119.950 0.080 0.000 2.553 158 F HA 0.578 5.105 4.527 -0.000 0.000 0.335 158 F C 0.348 176.113 175.800 -0.058 0.000 1.148 158 F CA -0.433 57.580 58.000 0.021 0.000 0.963 158 F CB 1.744 40.757 39.000 0.022 0.000 1.217 158 F HN 0.029 nan 8.300 nan 0.000 0.441 159 T N -0.829 113.695 114.554 -0.049 0.000 2.864 159 T HA 0.695 5.045 4.350 -0.000 0.000 0.289 159 T C 0.585 175.020 174.700 -0.440 0.000 1.082 159 T CA -0.401 61.474 62.100 -0.377 0.000 1.009 159 T CB 1.768 70.242 68.868 -0.658 0.000 1.234 159 T HN 0.421 nan 8.240 nan 0.000 0.526 160 A N 0.150 122.506 122.820 -0.773 0.000 2.235 160 A HA 0.357 4.677 4.320 -0.000 0.000 0.208 160 A C 0.924 178.357 177.584 -0.252 0.000 1.172 160 A CA -0.231 51.565 52.037 -0.402 0.000 0.786 160 A CB -0.959 17.860 19.000 -0.301 0.000 0.804 160 A HN 0.812 nan 8.150 nan 0.000 0.479 161 I N 0.351 120.742 120.570 -0.298 0.000 2.754 161 I HA 0.110 4.280 4.170 -0.000 0.000 0.285 161 I C -0.046 176.044 176.117 -0.045 0.000 1.166 161 I CA -0.110 61.156 61.300 -0.055 0.000 1.417 161 I CB 0.607 38.618 38.000 0.019 0.000 1.382 161 I HN 0.224 nan 8.210 nan 0.000 0.588 162 E N 6.699 126.895 120.200 -0.008 0.000 2.281 162 E HA 0.454 4.804 4.350 -0.000 0.000 0.257 162 E C -2.368 174.227 176.600 -0.009 0.000 0.971 162 E CA -1.960 54.434 56.400 -0.011 0.000 0.839 162 E CB 0.752 30.450 29.700 -0.003 0.000 1.238 162 E HN 0.334 nan 8.360 nan 0.000 0.412 163 P HA 0.121 nan 4.420 nan 0.000 0.267 163 P C 0.470 177.760 177.300 -0.016 0.000 1.209 163 P CA 0.830 63.920 63.100 -0.015 0.000 0.763 163 P CB 0.328 32.019 31.700 -0.015 0.000 0.816 164 G N 1.929 110.717 108.800 -0.021 0.000 2.175 164 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 164 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 164 G C 0.039 174.929 174.900 -0.016 0.000 0.982 164 G CA -0.335 44.750 45.100 -0.025 0.000 0.641 164 G HN 0.538 nan 8.290 nan 0.000 0.527 165 E N -0.213 119.983 120.200 -0.005 0.000 2.277 165 E HA 0.681 5.031 4.350 -0.000 0.000 0.274 165 E C 0.098 176.702 176.600 0.007 0.000 1.022 165 E CA -0.550 55.853 56.400 0.006 0.000 0.853 165 E CB 1.395 31.109 29.700 0.023 0.000 1.086 165 E HN 0.266 nan 8.360 nan 0.000 0.397 166 L N 2.536 123.761 121.223 0.005 0.000 2.334 166 L HA 0.410 4.750 4.340 -0.000 0.000 0.273 166 L C -0.412 176.461 176.870 0.004 0.000 1.013 166 L CA -0.954 53.887 54.840 0.001 0.000 0.816 166 L CB 1.476 43.529 42.059 -0.011 0.000 1.278 166 L HN 0.373 nan 8.230 nan 0.000 0.431 167 L N 1.878 123.094 121.223 -0.012 0.000 2.325 167 L HA 0.148 4.488 4.340 -0.000 0.000 0.284 167 L C 1.088 177.922 176.870 -0.060 0.000 1.089 167 L CA 0.025 54.833 54.840 -0.054 0.000 0.836 167 L CB 0.994 42.971 42.059 -0.137 0.000 1.184 167 L HN 0.867 nan 8.230 nan 0.000 0.444 168 T N 1.096 115.625 114.554 -0.042 0.000 3.015 168 T HA 0.505 4.855 4.350 -0.000 0.000 0.250 168 T C 0.457 175.133 174.700 -0.039 0.000 1.057 168 T CA 0.329 62.408 62.100 -0.034 0.000 1.066 168 T CB 0.409 69.266 68.868 -0.018 0.000 0.959 168 T HN 0.607 nan 8.240 nan 0.000 0.488 169 A N 0.355 123.148 122.820 -0.044 0.000 2.601 169 A HA 0.717 5.037 4.320 -0.000 0.000 0.291 169 A C -1.840 175.726 177.584 -0.030 0.000 1.075 169 A CA -1.025 50.990 52.037 -0.035 0.000 0.671 169 A CB 0.897 19.890 19.000 -0.012 0.000 1.277 169 A HN 0.349 nan 8.150 nan 0.000 0.417 170 I N 0.925 121.486 120.570 -0.014 0.000 2.406 170 I HA 0.501 4.671 4.170 -0.000 0.000 0.290 170 I C 0.158 176.301 176.117 0.042 0.000 0.999 170 I CA -0.430 60.896 61.300 0.045 0.000 1.124 170 I CB 1.873 39.886 38.000 0.022 0.000 1.289 170 I HN 0.705 nan 8.210 nan 0.000 0.441 171 R N 7.443 127.973 120.500 0.051 0.000 2.265 171 R HA 0.672 5.012 4.340 -0.000 0.000 0.328 171 R C -1.413 174.889 176.300 0.003 0.000 0.969 171 R CA -0.439 55.673 56.100 0.019 0.000 0.832 171 R CB 0.922 31.227 30.300 0.008 0.000 1.139 171 R HN 0.619 nan 8.270 nan 0.000 0.457 172 I N 6.698 127.265 120.570 -0.005 0.000 2.418 172 I HA 0.362 4.532 4.170 -0.000 0.000 0.287 172 I C -2.216 173.879 176.117 -0.037 0.000 1.008 172 I CA -2.814 58.471 61.300 -0.024 0.000 1.104 172 I CB 2.242 40.230 38.000 -0.020 0.000 1.264 172 I HN 0.425 nan 8.210 nan 0.000 0.438 173 P HA 0.054 nan 4.420 nan 0.000 0.268 173 P C -0.453 176.801 177.300 -0.076 0.000 1.204 173 P CA -0.145 62.921 63.100 -0.057 0.000 0.768 173 P CB 0.626 32.288 31.700 -0.064 0.000 0.842 174 V N 6.535 126.407 119.914 -0.070 0.000 2.432 174 V HA 0.182 4.302 4.120 -0.000 0.000 0.271 174 V C -1.687 174.326 176.094 -0.135 0.000 1.046 174 V CA -1.322 60.919 62.300 -0.099 0.000 0.945 174 V CB 0.297 32.080 31.823 -0.066 0.000 0.992 174 V HN 0.589 nan 8.190 nan 0.000 0.471 175 P HA 0.231 nan 4.420 nan 0.000 0.271 175 P C -2.546 174.656 177.300 -0.163 0.000 1.233 175 P CA -0.988 61.926 63.100 -0.311 0.000 0.789 175 P CB -0.280 30.931 31.700 -0.815 0.000 0.951 176 P HA 0.027 nan 4.420 nan 0.000 0.269 176 P C -0.234 177.156 177.300 0.150 0.000 1.217 176 P CA 0.001 63.125 63.100 0.040 0.000 0.783 176 P CB -0.146 31.585 31.700 0.052 0.000 0.898 177 T N -1.445 113.172 114.554 0.105 0.000 2.940 177 T HA 0.337 4.687 4.350 -0.000 0.000 0.309 177 T C 1.200 175.964 174.700 0.106 0.000 1.056 177 T CA 0.260 62.425 62.100 0.107 0.000 1.137 177 T CB -0.248 68.650 68.868 0.050 0.000 0.976 177 T HN 0.878 nan 8.240 nan 0.000 0.547 178 G N 1.782 110.626 108.800 0.074 0.000 2.162 178 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 178 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 178 G C 0.196 175.127 174.900 0.053 0.000 0.976 178 G CA 0.308 45.430 45.100 0.037 0.000 0.655 178 G HN 1.488 nan 8.290 nan 0.000 0.533 179 H N 0.459 119.573 119.070 0.073 0.000 2.771 179 H HA 0.525 5.081 4.556 -0.000 0.000 0.364 179 H C 0.853 176.284 175.328 0.173 0.000 1.133 179 H CA 0.050 56.157 56.048 0.097 0.000 1.423 179 H CB 0.589 30.402 29.762 0.085 0.000 1.425 179 H HN 0.471 nan 8.280 nan 0.000 0.606 180 G N 1.492 110.377 108.800 0.142 0.000 2.476 180 G HA2 0.433 4.393 3.960 -0.000 0.000 0.286 180 G HA3 0.433 4.393 3.960 -0.000 0.000 0.286 180 G C -1.413 173.637 174.900 0.250 0.000 1.177 180 G CA -0.485 44.646 45.100 0.052 0.000 0.870 180 G HN 0.828 nan 8.290 nan 0.000 0.528 181 Y N -2.273 118.045 120.300 0.030 0.000 2.592 181 Y HA 0.769 5.319 4.550 -0.000 0.000 0.334 181 Y C -0.484 175.449 175.900 0.055 0.000 1.136 181 Y CA -1.513 56.643 58.100 0.094 0.000 1.042 181 Y CB 1.033 39.572 38.460 0.131 0.000 1.325 181 Y HN 1.147 nan 8.280 nan 0.000 0.457 182 A N 1.626 124.538 122.820 0.153 0.000 2.594 182 A HA 0.635 4.955 4.320 -0.000 0.000 0.296 182 A C -2.789 174.914 177.584 0.198 0.000 1.056 182 A CA -0.747 51.346 52.037 0.093 0.000 0.693 182 A CB 1.316 20.300 19.000 -0.026 0.000 1.278 182 A HN 1.054 nan 8.150 nan 0.000 0.408 183 Y N 0.729 121.072 120.300 0.071 0.000 2.326 183 Y HA 0.634 5.184 4.550 -0.000 0.000 0.329 183 Y C -0.315 175.601 175.900 0.027 0.000 0.973 183 Y CA -0.292 57.840 58.100 0.053 0.000 1.162 183 Y CB 1.734 40.230 38.460 0.060 0.000 1.147 183 Y HN 0.776 nan 8.280 nan 0.000 0.456 184 E N 5.470 125.515 120.200 -0.259 0.000 2.155 184 E HA 0.344 4.694 4.350 -0.000 0.000 0.264 184 E C -1.577 174.890 176.600 -0.221 0.000 0.886 184 E CA -0.676 55.635 56.400 -0.148 0.000 0.752 184 E CB 0.975 30.602 29.700 -0.122 0.000 1.133 184 E HN 0.555 nan 8.360 nan 0.000 0.414 185 K N 4.409 124.770 120.400 -0.066 0.000 2.324 185 K HA 0.478 4.798 4.320 -0.000 0.000 0.253 185 K C -1.600 174.999 176.600 -0.001 0.000 0.932 185 K CA -1.039 55.234 56.287 -0.024 0.000 0.799 185 K CB 1.011 33.590 32.500 0.132 0.000 1.154 185 K HN 0.449 nan 8.250 nan 0.000 0.425 186 L N 5.092 126.308 121.223 -0.011 0.000 2.296 186 L HA 0.514 4.854 4.340 -0.000 0.000 0.286 186 L C -1.231 175.658 176.870 0.033 0.000 1.023 186 L CA 0.187 55.030 54.840 0.006 0.000 0.812 186 L CB 0.824 42.869 42.059 -0.024 0.000 1.223 186 L HN 0.752 nan 8.230 nan 0.000 0.421 187 K N 2.989 123.416 120.400 0.046 0.000 2.522 187 K HA 0.546 4.866 4.320 -0.000 0.000 0.275 187 K C -0.155 176.478 176.600 0.054 0.000 1.006 187 K CA -0.912 55.407 56.287 0.054 0.000 0.890 187 K CB 1.503 34.027 32.500 0.042 0.000 1.475 187 K HN 0.404 nan 8.250 nan 0.000 0.441 188 R N 0.179 120.712 120.500 0.055 0.000 2.153 188 R HA 0.018 4.358 4.340 -0.000 0.000 0.218 188 R C -0.012 176.307 176.300 0.032 0.000 1.072 188 R CA 1.306 57.436 56.100 0.050 0.000 0.990 188 R CB -0.072 30.260 30.300 0.053 0.000 0.889 188 R HN 0.713 nan 8.270 nan 0.000 0.452 189 K N -1.007 119.406 120.400 0.022 0.000 2.711 189 K HA 0.201 4.521 4.320 -0.000 0.000 0.294 189 K C -0.943 175.657 176.600 -0.001 0.000 1.037 189 K CA -0.960 55.334 56.287 0.012 0.000 0.858 189 K CB 0.739 33.246 32.500 0.012 0.000 1.521 189 K HN -0.292 nan 8.250 nan 0.000 0.386 190 I N 1.628 122.196 120.570 -0.003 0.000 2.906 190 I HA -0.085 4.085 4.170 -0.000 0.000 0.302 190 I C 1.517 177.613 176.117 -0.035 0.000 1.220 190 I CA 2.567 63.858 61.300 -0.014 0.000 1.441 190 I CB -0.595 37.401 38.000 -0.006 0.000 1.336 190 I HN 1.102 nan 8.210 nan 0.000 0.565 191 G N 5.018 113.780 108.800 -0.064 0.000 2.268 191 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.240 191 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.240 191 G C 0.232 174.998 174.900 -0.224 0.000 1.010 191 G CA 0.251 45.280 45.100 -0.119 0.000 0.618 191 G HN 0.606 nan 8.290 nan 0.000 0.516 192 D N 0.473 120.783 120.400 -0.150 0.000 2.382 192 D HA 0.456 5.096 4.640 -0.000 0.000 0.245 192 D C 0.702 176.877 176.300 -0.209 0.000 1.120 192 D CA -0.356 53.553 54.000 -0.152 0.000 0.890 192 D CB 0.098 40.889 40.800 -0.015 0.000 1.201 192 D HN 0.302 nan 8.370 nan 0.000 0.433 193 Y N 1.066 121.399 120.300 0.056 0.000 2.550 193 Y HA 0.283 4.833 4.550 -0.000 0.000 0.343 193 Y C 1.154 177.086 175.900 0.054 0.000 1.245 193 Y CA -0.575 57.559 58.100 0.056 0.000 1.462 193 Y CB 0.374 38.865 38.460 0.053 0.000 1.340 193 Y HN 0.372 nan 8.280 nan 0.000 0.604 194 A N 2.082 125.022 122.820 0.200 0.000 2.511 194 A HA 0.068 4.388 4.320 -0.000 0.000 0.242 194 A C 1.259 178.901 177.584 0.096 0.000 1.069 194 A CA 0.089 52.197 52.037 0.118 0.000 0.763 194 A CB -0.125 18.935 19.000 0.099 0.000 1.001 194 A HN 0.951 nan 8.150 nan 0.000 0.498 195 T N 1.335 115.929 114.554 0.067 0.000 2.720 195 T HA 0.192 4.542 4.350 -0.000 0.000 0.268 195 T C 0.838 175.523 174.700 -0.025 0.000 1.037 195 T CA 1.966 64.089 62.100 0.039 0.000 1.144 195 T CB -0.211 68.686 68.868 0.049 0.000 0.864 195 T HN 1.505 nan 8.240 nan 0.000 0.444 196 A N -0.571 122.222 122.820 -0.045 0.000 2.594 196 A HA 0.782 5.102 4.320 -0.000 0.000 0.296 196 A C -1.500 176.037 177.584 -0.079 0.000 1.061 196 A CA -0.331 51.663 52.037 -0.072 0.000 0.689 196 A CB 1.071 19.994 19.000 -0.128 0.000 1.280 196 A HN 0.522 nan 8.150 nan 0.000 0.406 197 A N -0.016 122.740 122.820 -0.106 0.000 2.587 197 A HA 1.030 5.349 4.320 -0.000 0.000 0.293 197 A C -0.476 176.927 177.584 -0.301 0.000 1.087 197 A CA -0.024 51.871 52.037 -0.237 0.000 0.692 197 A CB 1.422 20.263 19.000 -0.266 0.000 1.291 197 A HN 2.619 nan 8.150 nan 0.000 0.407 198 A N 0.129 122.687 122.820 -0.437 0.000 2.393 198 A HA 0.867 5.187 4.320 -0.000 0.000 0.306 198 A C -0.234 177.103 177.584 -0.413 0.000 1.050 198 A CA 0.073 51.925 52.037 -0.308 0.000 0.724 198 A CB 1.327 20.222 19.000 -0.174 0.000 1.248 198 A HN 2.405 nan 8.150 nan 0.000 0.424 199 A N 1.518 124.249 122.820 -0.149 0.000 2.318 199 A HA 0.721 5.041 4.320 -0.000 0.000 0.324 199 A C -0.825 176.816 177.584 0.095 0.000 1.170 199 A CA -0.463 51.624 52.037 0.085 0.000 0.810 199 A CB 0.922 20.104 19.000 0.302 0.000 1.198 199 A HN 1.272 nan 8.150 nan 0.000 0.484 200 V N 3.028 123.012 119.914 0.117 0.000 2.638 200 V HA 0.541 4.661 4.120 -0.000 0.000 0.306 200 V C -0.640 175.552 176.094 0.162 0.000 1.052 200 V CA -0.473 61.892 62.300 0.108 0.000 0.885 200 V CB 1.794 33.649 31.823 0.053 0.000 0.999 200 V HN 0.708 nan 8.190 nan 0.000 0.424 201 V N 5.980 125.989 119.914 0.159 0.000 2.656 201 V HA 0.757 4.877 4.120 -0.000 0.000 0.307 201 V C -0.844 175.338 176.094 0.147 0.000 1.051 201 V CA -0.568 61.848 62.300 0.193 0.000 0.893 201 V CB 1.883 33.797 31.823 0.152 0.000 0.999 201 V HN 0.836 nan 8.190 nan 0.000 0.426 202 L N 2.251 123.573 121.223 0.165 0.000 2.518 202 L HA 1.017 5.357 4.340 -0.000 0.000 0.257 202 L C -0.406 176.542 176.870 0.129 0.000 0.980 202 L CA -0.393 54.515 54.840 0.114 0.000 0.837 202 L CB 2.124 44.227 42.059 0.074 0.000 1.410 202 L HN 0.690 nan 8.230 nan 0.000 0.410 203 T N -0.705 113.905 114.554 0.093 0.000 2.908 203 T HA 0.876 5.226 4.350 -0.000 0.000 0.290 203 T C -0.365 174.367 174.700 0.054 0.000 1.034 203 T CA -0.816 61.335 62.100 0.086 0.000 1.010 203 T CB 1.701 70.618 68.868 0.081 0.000 1.068 203 T HN 0.681 nan 8.240 nan 0.000 0.481 204 M N 1.675 121.301 119.600 0.045 0.000 2.644 204 M HA 0.706 5.186 4.480 -0.000 0.000 0.304 204 M C -0.541 175.774 176.300 0.025 0.000 1.215 204 M CA -0.769 54.548 55.300 0.028 0.000 0.871 204 M CB 2.035 34.646 32.600 0.019 0.000 1.740 204 M HN 0.877 nan 8.290 nan 0.000 0.464 205 S N -0.479 115.232 115.700 0.018 0.000 2.566 205 S HA 0.588 5.058 4.470 -0.000 0.000 0.273 205 S C 0.264 174.870 174.600 0.010 0.000 1.157 205 S CA 0.452 58.661 58.200 0.015 0.000 0.938 205 S CB 1.247 64.457 63.200 0.016 0.000 1.087 205 S HN 1.210 nan 8.310 nan 0.000 0.474 206 G N 2.517 111.322 108.800 0.008 0.000 2.258 206 G HA2 0.021 3.981 3.960 -0.000 0.000 0.274 206 G HA3 0.021 3.981 3.960 -0.000 0.000 0.274 206 G C 1.345 176.247 174.900 0.004 0.000 1.021 206 G CA 1.004 46.107 45.100 0.005 0.000 0.798 206 G HN 2.287 nan 8.290 nan 0.000 0.507 207 G N -1.974 106.828 108.800 0.003 0.000 2.143 207 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.249 207 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.249 207 G C 0.144 175.045 174.900 0.002 0.000 0.981 207 G CA 1.228 46.328 45.100 0.001 0.000 0.665 207 G HN 1.197 nan 8.290 nan 0.000 0.528 208 K N -0.527 119.876 120.400 0.005 0.000 2.375 208 K HA 0.628 4.948 4.320 -0.000 0.000 0.249 208 K C 0.176 176.782 176.600 0.009 0.000 0.942 208 K CA -0.429 55.861 56.287 0.005 0.000 0.806 208 K CB 1.800 34.303 32.500 0.005 0.000 1.227 208 K HN 0.429 nan 8.250 nan 0.000 0.430 209 C N 3.780 123.085 119.300 0.009 0.000 2.576 209 C HA 0.262 4.722 4.460 -0.000 0.000 0.401 209 C C 1.271 176.272 174.990 0.018 0.000 1.314 209 C CA -0.353 58.674 59.018 0.015 0.000 1.855 209 C CB -0.817 26.930 27.740 0.012 0.000 2.537 209 C HN 0.682 nan 8.230 nan 0.000 0.578 210 V N 4.455 124.384 119.914 0.025 0.000 2.922 210 V HA 0.196 4.316 4.120 -0.000 0.000 0.242 210 V C 1.213 177.325 176.094 0.031 0.000 1.094 210 V CA 1.491 63.806 62.300 0.025 0.000 1.106 210 V CB -0.147 31.692 31.823 0.027 0.000 0.799 210 V HN 0.987 nan 8.190 nan 0.000 0.474 211 T N -1.468 113.109 114.554 0.039 0.000 2.903 211 T HA 0.853 5.203 4.350 -0.000 0.000 0.299 211 T C -0.897 173.836 174.700 0.055 0.000 1.093 211 T CA -0.134 61.995 62.100 0.047 0.000 1.002 211 T CB 2.579 71.476 68.868 0.049 0.000 1.127 211 T HN 0.575 nan 8.240 nan 0.000 0.488 212 A N 1.060 123.919 122.820 0.064 0.000 2.566 212 A HA 0.857 5.177 4.320 -0.000 0.000 0.297 212 A C -0.629 177.018 177.584 0.103 0.000 1.059 212 A CA -0.751 51.328 52.037 0.070 0.000 0.691 212 A CB 1.733 20.758 19.000 0.041 0.000 1.282 212 A HN 1.277 nan 8.150 nan 0.000 0.401 213 S N 0.938 116.718 115.700 0.133 0.000 2.546 213 S HA 0.771 5.241 4.470 -0.000 0.000 0.272 213 S C -1.393 173.320 174.600 0.188 0.000 1.140 213 S CA -0.423 57.911 58.200 0.224 0.000 0.920 213 S CB 0.607 63.987 63.200 0.300 0.000 1.083 213 S HN 0.654 nan 8.310 nan 0.000 0.476 214 I N 3.181 123.859 120.570 0.180 0.000 2.498 214 I HA 0.581 4.751 4.170 -0.000 0.000 0.290 214 I C 0.511 176.741 176.117 0.189 0.000 1.032 214 I CA -0.768 60.599 61.300 0.113 0.000 1.073 214 I CB 2.200 40.201 38.000 0.001 0.000 1.251 214 I HN 0.715 nan 8.210 nan 0.000 0.426 215 G N 6.344 115.246 108.800 0.171 0.000 2.448 215 G HA2 0.810 4.770 3.960 -0.000 0.000 0.324 215 G HA3 0.810 4.770 3.960 -0.000 0.000 0.324 215 G C -1.139 173.801 174.900 0.067 0.000 1.203 215 G CA -0.566 44.636 45.100 0.170 0.000 0.954 215 G HN 0.427 nan 8.290 nan 0.000 0.480 216 L N 1.098 122.351 121.223 0.050 0.000 2.356 216 L HA 0.464 4.804 4.340 -0.000 0.000 0.277 216 L C -0.104 176.772 176.870 0.010 0.000 0.996 216 L CA -0.707 54.132 54.840 -0.002 0.000 0.822 216 L CB 2.436 44.483 42.059 -0.019 0.000 1.256 216 L HN 0.359 nan 8.230 nan 0.000 0.413 217 T N 1.677 116.232 114.554 0.002 0.000 2.795 217 T HA 0.197 4.547 4.350 -0.000 0.000 0.282 217 T C 0.511 175.220 174.700 0.015 0.000 0.980 217 T CA -0.164 61.958 62.100 0.036 0.000 1.012 217 T CB 0.770 69.713 68.868 0.125 0.000 0.936 217 T HN 0.665 nan 8.240 nan 0.000 0.457 218 N N 1.572 120.277 118.700 0.008 0.000 2.735 218 N HA -0.154 4.586 4.740 -0.000 0.000 0.248 218 N C 0.233 175.740 175.510 -0.004 0.000 1.083 218 N CA 1.079 54.132 53.050 0.006 0.000 0.703 218 N CB -1.175 37.339 38.487 0.046 0.000 1.005 218 N HN 0.562 nan 8.380 nan 0.000 0.550 219 V N -3.715 116.190 119.914 -0.015 0.000 2.991 219 V HA 0.916 5.036 4.120 -0.000 0.000 0.355 219 V C 0.458 176.543 176.094 -0.015 0.000 1.384 219 V CA 0.349 62.637 62.300 -0.020 0.000 1.171 219 V CB 0.294 32.095 31.823 -0.037 0.000 1.190 219 V HN 0.565 nan 8.190 nan 0.000 0.540 220 A N 1.380 124.193 122.820 -0.012 0.000 2.438 220 A HA 0.491 4.811 4.320 -0.000 0.000 0.301 220 A C 0.383 177.961 177.584 -0.011 0.000 1.101 220 A CA -0.109 51.924 52.037 -0.007 0.000 0.621 220 A CB 0.179 19.177 19.000 -0.003 0.000 1.350 220 A HN 0.434 nan 8.150 nan 0.000 0.496 221 N N -0.918 117.780 118.700 -0.003 0.000 2.521 221 N HA 0.082 4.822 4.740 -0.000 0.000 0.188 221 N C 0.411 175.915 175.510 -0.009 0.000 1.146 221 N CA 1.168 54.216 53.050 -0.004 0.000 0.893 221 N CB -0.013 38.483 38.487 0.014 0.000 0.975 221 N HN 0.839 nan 8.380 nan 0.000 0.451 222 T N -3.223 111.326 114.554 -0.008 0.000 2.864 222 T HA 0.447 4.797 4.350 -0.000 0.000 0.289 222 T C -3.078 171.580 174.700 -0.070 0.000 1.082 222 T CA -2.058 60.028 62.100 -0.025 0.000 1.009 222 T CB 1.880 70.783 68.868 0.058 0.000 1.234 222 T HN -0.175 nan 8.240 nan 0.000 0.526 223 P HA 0.323 nan 4.420 nan 0.000 0.269 223 P C -0.955 176.337 177.300 -0.012 0.000 1.217 223 P CA -0.353 62.678 63.100 -0.116 0.000 0.783 223 P CB 0.501 32.048 31.700 -0.255 0.000 0.898 224 L N 0.419 121.664 121.223 0.037 0.000 2.401 224 L HA 0.464 4.804 4.340 -0.000 0.000 0.266 224 L C -0.562 176.416 176.870 0.180 0.000 0.991 224 L CA -0.786 54.110 54.840 0.092 0.000 0.818 224 L CB 2.108 44.193 42.059 0.043 0.000 1.321 224 L HN 0.422 nan 8.230 nan 0.000 0.413 225 W N 2.907 124.210 121.300 0.006 0.000 2.316 225 W HA 0.602 5.262 4.660 -0.000 0.000 0.308 225 W C -0.168 176.352 176.519 0.002 0.000 1.106 225 W CA -1.185 56.164 57.345 0.008 0.000 1.262 225 W CB 1.414 30.883 29.460 0.015 0.000 1.233 225 W HN 0.505 nan 8.180 nan 0.000 0.447 226 A N 5.628 128.259 122.820 -0.314 0.000 3.078 226 A HA 0.126 4.446 4.320 -0.000 0.000 0.279 226 A C 1.403 178.594 177.584 -0.654 0.000 1.594 226 A CA -0.065 51.754 52.037 -0.364 0.000 1.301 226 A CB -0.544 18.348 19.000 -0.181 0.000 1.162 226 A HN 0.874 nan 8.150 nan 0.000 0.585 227 E N 1.146 120.756 120.200 -0.982 0.000 2.038 227 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 227 E C 1.429 177.704 176.600 -0.542 0.000 1.000 227 E CA 1.852 57.538 56.400 -1.190 0.000 0.803 227 E CB -0.010 28.973 29.700 -1.194 0.000 0.750 227 E HN 0.805 nan 8.360 nan 0.000 0.448 228 E N -0.103 119.883 120.200 -0.358 0.000 2.110 228 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 228 E C 2.047 178.545 176.600 -0.169 0.000 0.988 228 E CA 0.772 57.047 56.400 -0.208 0.000 0.804 228 E CB -0.129 29.481 29.700 -0.150 0.000 0.745 228 E HN 0.368 nan 8.360 nan 0.000 0.458 229 A N 1.245 123.955 122.820 -0.183 0.000 1.933 229 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 229 A C 2.408 179.926 177.584 -0.111 0.000 1.175 229 A CA 1.695 53.654 52.037 -0.129 0.000 0.628 229 A CB -0.907 18.020 19.000 -0.122 0.000 0.814 229 A HN 0.350 nan 8.150 nan 0.000 0.444 230 G N -0.436 108.277 108.800 -0.144 0.000 2.403 230 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 230 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 230 G C 1.601 176.468 174.900 -0.055 0.000 1.154 230 G CA 1.106 46.158 45.100 -0.079 0.000 0.784 230 G HN 0.582 nan 8.290 nan 0.000 0.538 231 K N 0.036 120.386 120.400 -0.083 0.000 2.097 231 K HA 0.006 4.326 4.320 -0.000 0.000 0.206 231 K C 2.293 178.870 176.600 -0.040 0.000 1.049 231 K CA 1.131 57.387 56.287 -0.051 0.000 0.933 231 K CB -0.340 32.121 32.500 -0.066 0.000 0.717 231 K HN 0.110 nan 8.250 nan 0.000 0.442 232 V N 1.110 120.993 119.914 -0.051 0.000 2.809 232 V HA -0.116 4.004 4.120 -0.000 0.000 0.256 232 V C 1.741 177.818 176.094 -0.028 0.000 1.080 232 V CA 1.200 63.476 62.300 -0.039 0.000 1.102 232 V CB -0.193 31.603 31.823 -0.045 0.000 0.705 232 V HN 0.341 nan 8.190 nan 0.000 0.475 233 L N -0.534 120.674 121.223 -0.025 0.000 2.179 233 L HA 0.036 4.375 4.340 -0.000 0.000 0.208 233 L C 1.023 177.890 176.870 -0.006 0.000 1.096 233 L CA 0.241 55.072 54.840 -0.015 0.000 0.779 233 L CB -0.285 41.767 42.059 -0.012 0.000 0.922 233 L HN 0.083 nan 8.230 nan 0.000 0.443 234 V N 1.055 120.967 119.914 -0.004 0.000 2.599 234 V HA 0.182 4.302 4.120 -0.000 0.000 0.300 234 V C 1.315 177.410 176.094 0.001 0.000 1.034 234 V CA 1.172 63.474 62.300 0.004 0.000 1.115 234 V CB 0.399 32.227 31.823 0.008 0.000 0.934 234 V HN 0.645 nan 8.190 nan 0.000 0.485 235 G N 3.625 112.427 108.800 0.004 0.000 2.195 235 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.246 235 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.246 235 G C 0.356 175.256 174.900 -0.001 0.000 0.984 235 G CA 0.361 45.462 45.100 0.002 0.000 0.633 235 G HN 1.182 nan 8.290 nan 0.000 0.525 236 T N -2.457 112.096 114.554 -0.002 0.000 2.936 236 T HA 0.762 5.112 4.350 -0.000 0.000 0.282 236 T C 1.275 175.973 174.700 -0.003 0.000 1.003 236 T CA 0.433 62.530 62.100 -0.004 0.000 1.005 236 T CB 1.926 70.790 68.868 -0.008 0.000 1.097 236 T HN 1.422 nan 8.240 nan 0.000 0.532 237 A N 0.985 123.802 122.820 -0.005 0.000 2.276 237 A HA 0.404 4.724 4.320 -0.000 0.000 0.212 237 A C 1.333 178.913 177.584 -0.007 0.000 1.230 237 A CA -0.283 51.750 52.037 -0.005 0.000 0.844 237 A CB -1.292 17.704 19.000 -0.006 0.000 0.860 237 A HN 1.115 nan 8.150 nan 0.000 0.486 238 L N 0.298 121.516 121.223 -0.008 0.000 3.739 238 L HA -0.241 4.099 4.340 -0.000 0.000 0.442 238 L C -0.408 176.454 176.870 -0.014 0.000 1.241 238 L CA 0.537 55.370 54.840 -0.011 0.000 0.819 238 L CB -2.072 39.980 42.059 -0.011 0.000 1.679 238 L HN 0.730 nan 8.230 nan 0.000 0.889 239 D N -0.655 119.737 120.400 -0.013 0.000 2.478 239 D HA 0.239 4.879 4.640 -0.000 0.000 0.263 239 D C 1.193 177.484 176.300 -0.015 0.000 1.153 239 D CA -0.489 53.504 54.000 -0.013 0.000 1.038 239 D CB 0.593 41.386 40.800 -0.011 0.000 1.120 239 D HN 0.142 nan 8.370 nan 0.000 0.564 240 K N 0.069 120.460 120.400 -0.014 0.000 2.032 240 K HA -0.191 4.129 4.320 -0.000 0.000 0.218 240 K C -1.152 175.439 176.600 -0.016 0.000 1.054 240 K CA 1.910 58.188 56.287 -0.015 0.000 0.941 240 K CB -2.022 30.470 32.500 -0.014 0.000 0.720 240 K HN 0.243 nan 8.250 nan 0.000 0.449 241 P HA -0.098 nan 4.420 nan 0.000 0.215 241 P C 1.441 178.730 177.300 -0.017 0.000 1.153 241 P CA 2.310 65.401 63.100 -0.015 0.000 0.853 241 P CB -0.266 31.426 31.700 -0.013 0.000 0.788 242 A N -0.543 122.267 122.820 -0.017 0.000 1.898 242 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 242 A C 2.173 179.744 177.584 -0.023 0.000 1.181 242 A CA 1.231 53.256 52.037 -0.019 0.000 0.620 242 A CB -1.496 17.494 19.000 -0.016 0.000 0.819 242 A HN 0.057 nan 8.150 nan 0.000 0.442 243 L N 0.080 121.289 121.223 -0.023 0.000 2.093 243 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 243 L C 1.844 178.697 176.870 -0.028 0.000 1.085 243 L CA 1.931 56.755 54.840 -0.026 0.000 0.755 243 L CB -1.504 40.540 42.059 -0.025 0.000 0.904 243 L HN 0.361 nan 8.230 nan 0.000 0.435 244 D N -0.019 120.366 120.400 -0.025 0.000 2.149 244 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 244 D C 2.203 178.487 176.300 -0.028 0.000 0.990 244 D CA 1.054 55.039 54.000 -0.025 0.000 0.839 244 D CB 0.090 40.878 40.800 -0.020 0.000 0.948 244 D HN 0.294 nan 8.370 nan 0.000 0.460 245 K N 0.434 120.817 120.400 -0.028 0.000 2.025 245 K HA -0.011 4.309 4.320 -0.000 0.000 0.207 245 K C 2.152 178.728 176.600 -0.040 0.000 1.049 245 K CA 1.073 57.340 56.287 -0.032 0.000 0.933 245 K CB -0.078 32.404 32.500 -0.030 0.000 0.714 245 K HN 0.027 nan 8.250 nan 0.000 0.438 246 A N 1.113 123.908 122.820 -0.042 0.000 1.902 246 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 246 A C 2.374 179.926 177.584 -0.053 0.000 1.181 246 A CA 1.357 53.363 52.037 -0.051 0.000 0.623 246 A CB -0.690 18.283 19.000 -0.047 0.000 0.818 246 A HN 0.067 nan 8.150 nan 0.000 0.443 247 V N -0.069 119.818 119.914 -0.046 0.000 2.332 247 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 247 V C 3.069 179.135 176.094 -0.046 0.000 1.055 247 V CA 2.043 64.316 62.300 -0.047 0.000 1.038 247 V CB -1.257 30.542 31.823 -0.041 0.000 0.651 247 V HN 0.633 nan 8.190 nan 0.000 0.450 248 A N -0.335 122.460 122.820 -0.041 0.000 1.883 248 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 248 A C 2.198 179.754 177.584 -0.046 0.000 1.186 248 A CA 1.961 53.975 52.037 -0.039 0.000 0.624 248 A CB -0.579 18.401 19.000 -0.033 0.000 0.822 248 A HN 0.508 nan 8.150 nan 0.000 0.444 249 L N -0.982 120.209 121.223 -0.054 0.000 2.141 249 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 249 L C 3.023 179.849 176.870 -0.074 0.000 1.094 249 L CA 0.856 55.657 54.840 -0.066 0.000 0.763 249 L CB -0.436 41.577 42.059 -0.078 0.000 0.908 249 L HN 0.454 nan 8.230 nan 0.000 0.437 250 A N -0.068 122.708 122.820 -0.073 0.000 1.872 250 A HA -0.178 4.142 4.320 -0.000 0.000 0.214 250 A C 2.163 179.711 177.584 -0.060 0.000 1.187 250 A CA 1.279 53.272 52.037 -0.074 0.000 0.614 250 A CB -0.382 18.575 19.000 -0.072 0.000 0.826 250 A HN 0.381 nan 8.150 nan 0.000 0.442 251 E N -0.096 120.072 120.200 -0.054 0.000 2.085 251 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 251 E C 2.232 178.808 176.600 -0.040 0.000 0.994 251 E CA 1.032 57.405 56.400 -0.046 0.000 0.801 251 E CB -0.319 29.356 29.700 -0.041 0.000 0.743 251 E HN 0.610 nan 8.360 nan 0.000 0.453 252 A N 1.538 124.334 122.820 -0.040 0.000 2.024 252 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 252 A C 2.205 179.769 177.584 -0.033 0.000 1.164 252 A CA 1.420 53.436 52.037 -0.035 0.000 0.643 252 A CB -0.825 18.153 19.000 -0.037 0.000 0.806 252 A HN 0.442 nan 8.150 nan 0.000 0.451 253 I N -2.165 118.381 120.570 -0.040 0.000 3.728 253 I HA 0.099 4.269 4.170 -0.000 0.000 0.307 253 I C 0.960 177.063 176.117 -0.024 0.000 1.276 253 I CA 0.453 61.733 61.300 -0.033 0.000 1.285 253 I CB -0.769 37.206 38.000 -0.042 0.000 1.038 253 I HN 0.194 nan 8.210 nan 0.000 0.445 254 T N 0.123 114.660 114.554 -0.027 0.000 2.860 254 T HA 0.625 4.975 4.350 -0.000 0.000 0.299 254 T C 0.196 174.887 174.700 -0.015 0.000 1.045 254 T CA -0.068 62.018 62.100 -0.023 0.000 1.071 254 T CB 1.748 70.598 68.868 -0.031 0.000 0.985 254 T HN 0.398 nan 8.240 nan 0.000 0.537 255 A N 2.302 125.115 122.820 -0.010 0.000 3.399 255 A HA 0.575 4.895 4.320 -0.000 0.000 0.262 255 A C -3.011 174.573 177.584 -0.001 0.000 1.145 255 A CA -1.215 50.820 52.037 -0.004 0.000 0.916 255 A CB 0.117 19.116 19.000 -0.002 0.000 1.360 255 A HN 0.652 nan 8.150 nan 0.000 0.628 256 P HA 0.475 nan 4.420 nan 0.000 0.274 256 P C 0.364 177.674 177.300 0.015 0.000 1.246 256 P CA -0.124 62.979 63.100 0.004 0.000 0.795 256 P CB 0.852 32.553 31.700 0.001 0.000 1.006 257 A N 1.240 124.072 122.820 0.020 0.000 2.351 257 A HA 0.376 4.696 4.320 -0.000 0.000 0.257 257 A C 0.107 177.715 177.584 0.040 0.000 1.087 257 A CA 0.062 52.116 52.037 0.029 0.000 0.798 257 A CB -0.269 18.748 19.000 0.029 0.000 1.033 257 A HN 0.430 nan 8.150 nan 0.000 0.488 258 S N 1.534 117.258 115.700 0.041 0.000 2.423 258 S HA 0.486 4.956 4.470 -0.000 0.000 0.317 258 S C -0.567 174.062 174.600 0.048 0.000 1.065 258 S CA -0.457 57.772 58.200 0.049 0.000 1.111 258 S CB 0.326 63.550 63.200 0.041 0.000 0.968 258 S HN 0.855 nan 8.310 nan 0.000 0.474 259 D N 1.080 121.515 120.400 0.058 0.000 3.158 259 D HA 0.401 5.041 4.640 -0.000 0.000 0.314 259 D C 1.345 177.681 176.300 0.059 0.000 1.308 259 D CA -0.544 53.489 54.000 0.055 0.000 1.001 259 D CB -0.374 40.461 40.800 0.057 0.000 1.389 259 D HN 0.279 nan 8.370 nan 0.000 0.595 260 G N -0.882 107.954 108.800 0.060 0.000 2.501 260 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 260 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 260 G C 1.186 176.127 174.900 0.068 0.000 1.114 260 G CA 0.473 45.607 45.100 0.057 0.000 0.757 260 G HN 0.362 nan 8.290 nan 0.000 0.559 261 R N -0.196 120.359 120.500 0.093 0.000 2.307 261 R HA 0.338 4.678 4.340 -0.000 0.000 0.199 261 R C 1.134 177.539 176.300 0.176 0.000 1.000 261 R CA 0.441 56.618 56.100 0.128 0.000 1.023 261 R CB 0.042 30.422 30.300 0.133 0.000 0.908 261 R HN 0.411 nan 8.270 nan 0.000 0.473 262 G N 0.859 109.735 108.800 0.127 0.000 2.392 262 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.677 262 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.677 262 G C -3.039 171.945 174.900 0.140 0.000 1.334 262 G CA -1.242 43.933 45.100 0.126 0.000 0.961 262 G HN -0.150 nan 8.290 nan 0.000 0.616 263 P HA 0.459 nan 4.420 nan 0.000 0.274 263 P C 1.112 178.483 177.300 0.119 0.000 1.246 263 P CA 0.649 63.806 63.100 0.095 0.000 0.795 263 P CB 1.099 32.838 31.700 0.064 0.000 1.006 264 A N 1.893 124.758 122.820 0.074 0.000 1.940 264 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 264 A C 1.961 179.577 177.584 0.054 0.000 1.176 264 A CA 1.814 53.884 52.037 0.054 0.000 0.631 264 A CB -1.257 17.764 19.000 0.034 0.000 0.814 264 A HN 0.705 nan 8.150 nan 0.000 0.446 265 E N -0.919 119.321 120.200 0.067 0.000 2.110 265 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 265 E C 1.918 178.578 176.600 0.101 0.000 0.988 265 E CA 1.681 58.120 56.400 0.064 0.000 0.804 265 E CB -0.815 28.920 29.700 0.058 0.000 0.745 265 E HN 0.728 nan 8.360 nan 0.000 0.458 266 Y N 2.436 122.736 120.300 0.001 0.000 2.163 266 Y HA -0.033 4.517 4.550 -0.000 0.000 0.288 266 Y C 2.372 178.271 175.900 -0.001 0.000 1.136 266 Y CA 1.820 59.920 58.100 0.000 0.000 1.147 266 Y CB -0.203 38.259 38.460 0.003 0.000 0.987 266 Y HN -0.129 nan 8.280 nan 0.000 0.509 267 R N -0.765 119.676 120.500 -0.100 0.000 2.115 267 R HA -0.109 4.231 4.340 -0.000 0.000 0.230 267 R C 2.168 178.369 176.300 -0.165 0.000 1.111 267 R CA 1.651 57.621 56.100 -0.217 0.000 0.976 267 R CB -0.602 29.663 30.300 -0.058 0.000 0.870 267 R HN 0.298 nan 8.270 nan 0.000 0.445 268 T N 1.181 115.683 114.554 -0.087 0.000 2.708 268 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 268 T C 1.681 176.326 174.700 -0.091 0.000 1.037 268 T CA 1.146 63.204 62.100 -0.070 0.000 1.146 268 T CB 0.001 68.849 68.868 -0.033 0.000 0.865 268 T HN 0.074 nan 8.240 nan 0.000 0.435 269 K N 0.865 121.209 120.400 -0.093 0.000 2.097 269 K HA 0.112 4.432 4.320 -0.000 0.000 0.206 269 K C 2.157 178.668 176.600 -0.148 0.000 1.049 269 K CA 0.873 57.107 56.287 -0.088 0.000 0.933 269 K CB -0.383 32.097 32.500 -0.034 0.000 0.717 269 K HN 0.335 nan 8.250 nan 0.000 0.442 270 M N 0.157 119.593 119.600 -0.274 0.000 2.296 270 M HA -0.005 4.475 4.480 -0.000 0.000 0.265 270 M C 2.190 178.380 176.300 -0.184 0.000 1.064 270 M CA 0.994 56.120 55.300 -0.290 0.000 1.109 270 M CB -1.135 31.166 32.600 -0.500 0.000 1.396 270 M HN 0.048 nan 8.290 nan 0.000 0.430 271 A N 0.460 123.186 122.820 -0.156 0.000 1.933 271 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 271 A C 2.450 179.974 177.584 -0.099 0.000 1.175 271 A CA 1.974 53.942 52.037 -0.116 0.000 0.628 271 A CB -1.392 17.552 19.000 -0.093 0.000 0.814 271 A HN 0.492 nan 8.150 nan 0.000 0.444 272 G N -0.595 108.151 108.800 -0.091 0.000 2.421 272 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.216 272 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.216 272 G C 1.511 176.368 174.900 -0.071 0.000 1.171 272 G CA 1.267 46.324 45.100 -0.072 0.000 0.775 272 G HN 0.323 nan 8.290 nan 0.000 0.543 273 V N 1.246 121.114 119.914 -0.077 0.000 2.358 273 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 273 V C 2.966 179.017 176.094 -0.072 0.000 1.047 273 V CA 1.650 63.911 62.300 -0.065 0.000 1.035 273 V CB -0.355 31.431 31.823 -0.061 0.000 0.658 273 V HN 0.250 nan 8.190 nan 0.000 0.452 274 M N -0.688 118.857 119.600 -0.092 0.000 2.117 274 M HA -0.141 4.339 4.480 -0.000 0.000 0.262 274 M C 2.235 178.476 176.300 -0.099 0.000 1.065 274 M CA 1.726 56.965 55.300 -0.103 0.000 1.114 274 M CB -1.379 31.141 32.600 -0.134 0.000 1.361 274 M HN 0.397 nan 8.290 nan 0.000 0.408 275 L N 0.571 121.739 121.223 -0.091 0.000 2.012 275 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 275 L C 2.495 179.329 176.870 -0.060 0.000 1.073 275 L CA 1.908 56.703 54.840 -0.076 0.000 0.748 275 L CB -0.668 41.350 42.059 -0.068 0.000 0.891 275 L HN 0.204 nan 8.230 nan 0.000 0.431 276 R N -0.714 119.753 120.500 -0.055 0.000 2.080 276 R HA -0.161 4.179 4.340 -0.000 0.000 0.236 276 R C 2.383 178.656 176.300 -0.045 0.000 1.137 276 R CA 1.988 58.062 56.100 -0.044 0.000 0.943 276 R CB -0.392 29.884 30.300 -0.040 0.000 0.846 276 R HN 0.410 nan 8.270 nan 0.000 0.431 277 R N 0.055 120.526 120.500 -0.049 0.000 2.096 277 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 277 R C 2.340 178.608 176.300 -0.052 0.000 1.127 277 R CA 1.274 57.346 56.100 -0.047 0.000 0.968 277 R CB -0.315 29.957 30.300 -0.047 0.000 0.861 277 R HN 0.221 nan 8.270 nan 0.000 0.440 278 A N 0.657 123.441 122.820 -0.060 0.000 1.902 278 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 278 A C 2.340 179.897 177.584 -0.045 0.000 1.181 278 A CA 1.299 53.302 52.037 -0.056 0.000 0.623 278 A CB -0.514 18.445 19.000 -0.068 0.000 0.818 278 A HN 0.110 nan 8.150 nan 0.000 0.443 279 V N 0.392 120.282 119.914 -0.039 0.000 2.343 279 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 279 V C 2.576 178.647 176.094 -0.039 0.000 1.051 279 V CA 2.142 64.424 62.300 -0.030 0.000 1.036 279 V CB -0.726 31.081 31.823 -0.026 0.000 0.654 279 V HN 0.535 nan 8.190 nan 0.000 0.451 280 E N 0.166 120.340 120.200 -0.042 0.000 2.058 280 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 280 E C 2.415 178.979 176.600 -0.060 0.000 0.997 280 E CA 1.282 57.656 56.400 -0.044 0.000 0.801 280 E CB -0.288 29.388 29.700 -0.040 0.000 0.746 280 E HN 0.560 nan 8.360 nan 0.000 0.450 281 R N 0.264 120.721 120.500 -0.072 0.000 2.115 281 R HA -0.006 4.334 4.340 -0.000 0.000 0.230 281 R C 2.339 178.547 176.300 -0.153 0.000 1.111 281 R CA 0.930 56.966 56.100 -0.106 0.000 0.976 281 R CB -0.239 29.997 30.300 -0.106 0.000 0.870 281 R HN 0.087 nan 8.270 nan 0.000 0.445 282 A N 1.688 124.432 122.820 -0.127 0.000 1.902 282 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 282 A C 2.084 179.612 177.584 -0.094 0.000 1.181 282 A CA 1.456 53.415 52.037 -0.129 0.000 0.623 282 A CB -0.363 18.614 19.000 -0.038 0.000 0.818 282 A HN 0.218 nan 8.150 nan 0.000 0.443 283 K N -0.221 120.143 120.400 -0.061 0.000 2.032 283 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 283 K C 2.146 178.713 176.600 -0.055 0.000 1.048 283 K CA 1.396 57.658 56.287 -0.042 0.000 0.927 283 K CB -0.365 32.116 32.500 -0.032 0.000 0.712 283 K HN 0.353 nan 8.250 nan 0.000 0.441 284 A N 1.335 124.112 122.820 -0.072 0.000 1.902 284 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 284 A C 2.108 179.640 177.584 -0.086 0.000 1.181 284 A CA 1.520 53.515 52.037 -0.071 0.000 0.623 284 A CB -0.459 18.497 19.000 -0.073 0.000 0.818 284 A HN 0.357 nan 8.150 nan 0.000 0.443 285 R N -0.050 120.367 120.500 -0.138 0.000 2.081 285 R HA 0.064 4.404 4.340 -0.000 0.000 0.235 285 R C 1.500 177.746 176.300 -0.090 0.000 1.131 285 R CA 0.660 56.662 56.100 -0.162 0.000 0.960 285 R CB -0.596 29.483 30.300 -0.367 0.000 0.856 285 R HN 0.535 nan 8.270 nan 0.000 0.436 286 A N 0.000 122.781 122.820 -0.064 0.000 2.254 286 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 286 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 286 A CB 0.000 19.004 19.000 0.007 0.000 0.831 286 A HN 0.000 nan 8.150 nan 0.000 0.486