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 1hi9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLYMSVDME GISGLPDDTF VDSGKRNYER GRLIMTEEAN YCIAEAFNSG DATA SEQUENCE CTEVLVNDSH SKMNNLMVEK LHPEADLISG DVKPFSMVEG LDDTFRGALF DATA SEQUENCE LGYHARASTP GVMSHSMIFG VRHFYINDRP VGELGLNAYV AGYYDVPVLM DATA SEQUENCE VAGDDRAAKE AEELIPNVTT AAVKQTISRS AVKCLSPAKR GRLLTEKTAF DATA SEQUENCE ALQNKDKVKP LTPPDRPVLS IEFANYGQAE WANLMPGTEI KTGTTTVQFQ DATA SEQUENCE AKDMLEAYQA MLVMTELAMR TSFC 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 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 K N 3.036 123.385 120.400 -0.086 0.000 2.234 2 K HA 0.653 4.973 4.320 -0.000 0.000 0.282 2 K C -1.147 175.532 176.600 0.131 0.000 1.039 2 K CA -0.687 55.537 56.287 -0.105 0.000 0.928 2 K CB 1.738 33.925 32.500 -0.521 0.000 1.039 2 K HN 0.567 nan 8.250 nan 0.000 0.470 3 L N 4.713 126.068 121.223 0.220 0.000 2.341 3 L HA 0.386 4.726 4.340 -0.000 0.000 0.278 3 L C -1.522 175.549 176.870 0.334 0.000 1.005 3 L CA -0.737 54.249 54.840 0.244 0.000 0.818 3 L CB 1.101 43.168 42.059 0.012 0.000 1.259 3 L HN 0.666 nan 8.230 nan 0.000 0.418 4 Y N 5.427 125.761 120.300 0.057 0.000 2.330 4 Y HA 0.521 5.071 4.550 0.000 0.000 0.336 4 Y C -0.602 175.234 175.900 -0.106 0.000 1.036 4 Y CA -0.572 57.375 58.100 -0.255 0.000 1.125 4 Y CB 1.479 39.519 38.460 -0.699 0.000 1.194 4 Y HN 0.624 nan 8.280 nan 0.000 0.469 5 M N 4.995 124.152 119.600 -0.738 0.000 2.259 5 M HA 0.280 4.760 4.480 -0.000 0.000 0.304 5 M C -0.960 175.008 176.300 -0.553 0.000 1.019 5 M CA -0.600 54.441 55.300 -0.432 0.000 0.922 5 M CB 2.033 34.491 32.600 -0.236 0.000 1.600 5 M HN 0.621 nan 8.290 nan 0.000 0.433 6 S N 3.263 118.869 115.700 -0.156 0.000 2.474 6 S HA 0.672 5.142 4.470 -0.000 0.000 0.321 6 S C -1.095 173.577 174.600 0.120 0.000 1.080 6 S CA -0.622 57.560 58.200 -0.029 0.000 1.106 6 S CB 0.690 63.922 63.200 0.052 0.000 0.984 6 S HN 0.487 nan 8.310 nan 0.000 0.464 7 V N 5.315 125.279 119.914 0.084 0.000 2.357 7 V HA 0.456 4.576 4.120 -0.000 0.000 0.284 7 V C 0.027 176.188 176.094 0.111 0.000 1.018 7 V CA -0.835 61.539 62.300 0.124 0.000 0.841 7 V CB 1.447 33.309 31.823 0.066 0.000 0.991 7 V HN 0.805 nan 8.190 nan 0.000 0.437 8 D N 2.653 123.117 120.400 0.105 0.000 2.487 8 D HA 0.527 5.167 4.640 -0.000 0.000 0.262 8 D C 0.582 176.881 176.300 -0.002 0.000 1.130 8 D CA -0.552 53.456 54.000 0.013 0.000 1.038 8 D CB 2.000 42.673 40.800 -0.213 0.000 1.142 8 D HN 0.378 nan 8.370 nan 0.000 0.575 9 M N -0.121 119.396 119.600 -0.138 0.000 2.838 9 M HA 0.032 4.512 4.480 -0.000 0.000 0.251 9 M C 1.380 177.613 176.300 -0.112 0.000 1.393 9 M CA 0.165 55.320 55.300 -0.242 0.000 1.196 9 M CB 0.308 32.484 32.600 -0.707 0.000 1.276 9 M HN 0.240 nan 8.290 nan 0.000 0.541 10 E N 0.585 120.761 120.200 -0.040 0.000 2.171 10 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 10 E C 1.650 178.297 176.600 0.078 0.000 0.997 10 E CA 1.549 57.977 56.400 0.046 0.000 0.810 10 E CB -0.435 29.314 29.700 0.082 0.000 0.738 10 E HN 0.581 nan 8.360 nan 0.000 0.467 11 G N -0.132 108.738 108.800 0.117 0.000 2.985 11 G HA2 0.043 4.003 3.960 -0.000 0.000 0.209 11 G HA3 0.043 4.003 3.960 -0.000 0.000 0.209 11 G C 0.441 175.377 174.900 0.058 0.000 1.165 11 G CA -0.392 44.770 45.100 0.105 0.000 0.776 11 G HN 0.026 nan 8.290 nan 0.000 0.541 12 I N 2.369 122.958 120.570 0.032 0.000 2.813 12 I HA 0.020 4.190 4.170 -0.000 0.000 0.287 12 I C 1.273 177.382 176.117 -0.013 0.000 1.196 12 I CA -0.310 61.000 61.300 0.016 0.000 1.421 12 I CB 0.587 38.590 38.000 0.004 0.000 1.365 12 I HN 0.159 nan 8.210 nan 0.000 0.591 13 S N 3.205 118.898 115.700 -0.011 0.000 2.572 13 S HA 0.406 4.876 4.470 -0.000 0.000 0.279 13 S C 1.171 175.727 174.600 -0.073 0.000 1.341 13 S CA -0.060 58.119 58.200 -0.036 0.000 1.043 13 S CB 1.205 64.389 63.200 -0.027 0.000 0.887 13 S HN 1.238 nan 8.310 nan 0.000 0.516 14 G N 1.327 110.064 108.800 -0.104 0.000 2.284 14 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.261 14 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.261 14 G C 0.029 174.724 174.900 -0.341 0.000 0.997 14 G CA 0.290 45.290 45.100 -0.167 0.000 0.621 14 G HN 0.849 nan 8.290 nan 0.000 0.534 15 L N 1.908 122.930 121.223 -0.334 0.000 2.325 15 L HA 0.317 4.657 4.340 -0.000 0.000 0.284 15 L C -0.599 176.064 176.870 -0.344 0.000 1.089 15 L CA -1.432 53.094 54.840 -0.523 0.000 0.836 15 L CB 1.067 42.973 42.059 -0.256 0.000 1.184 15 L HN 0.068 nan 8.230 nan 0.000 0.444 16 P HA 0.021 nan 4.420 nan 0.000 0.226 16 P C -0.406 176.872 177.300 -0.037 0.000 1.160 16 P CA 0.588 63.593 63.100 -0.157 0.000 0.837 16 P CB 0.497 32.118 31.700 -0.131 0.000 0.860 17 D N -1.326 119.102 120.400 0.046 0.000 2.744 17 D HA 0.093 4.733 4.640 -0.000 0.000 0.304 17 D C 0.368 176.788 176.300 0.199 0.000 1.179 17 D CA -0.577 53.496 54.000 0.121 0.000 1.024 17 D CB -0.278 40.599 40.800 0.128 0.000 1.453 17 D HN -0.261 nan 8.370 nan 0.000 0.529 18 D N -1.174 119.313 120.400 0.145 0.000 2.371 18 D HA -0.150 4.490 4.640 -0.000 0.000 0.221 18 D C 1.528 177.928 176.300 0.167 0.000 0.986 18 D CA 1.370 55.460 54.000 0.150 0.000 0.899 18 D CB -0.907 39.954 40.800 0.102 0.000 0.902 18 D HN 0.494 nan 8.370 nan 0.000 0.530 19 T N -2.920 111.736 114.554 0.169 0.000 3.007 19 T HA -0.086 4.264 4.350 -0.000 0.000 0.270 19 T C 1.418 176.115 174.700 -0.006 0.000 1.107 19 T CA 0.410 62.539 62.100 0.048 0.000 1.118 19 T CB -0.696 68.147 68.868 -0.042 0.000 0.889 19 T HN 0.080 nan 8.240 nan 0.000 0.506 20 F N 1.086 121.089 119.950 0.087 0.000 2.746 20 F HA 0.334 4.861 4.527 -0.000 0.000 0.297 20 F C 2.133 178.029 175.800 0.161 0.000 1.113 20 F CA -0.147 57.910 58.000 0.094 0.000 1.367 20 F CB 0.528 39.551 39.000 0.038 0.000 1.111 20 F HN 0.222 nan 8.300 nan 0.000 0.590 21 V N -4.516 115.605 119.914 0.346 0.000 3.556 21 V HA 0.249 4.369 4.120 -0.000 0.000 0.287 21 V C 0.106 176.445 176.094 0.408 0.000 1.422 21 V CA -0.114 62.399 62.300 0.356 0.000 1.038 21 V CB 0.199 32.113 31.823 0.151 0.000 0.850 21 V HN -0.009 nan 8.190 nan 0.000 0.437 22 D N 1.959 122.492 120.400 0.221 0.000 2.347 22 D HA 0.223 4.863 4.640 -0.000 0.000 0.235 22 D C 1.540 177.687 176.300 -0.254 0.000 1.149 22 D CA 0.888 54.897 54.000 0.014 0.000 0.850 22 D CB 2.062 42.874 40.800 0.022 0.000 1.061 22 D HN 0.458 nan 8.370 nan 0.000 0.487 23 S N 2.061 117.347 115.700 -0.690 0.000 2.440 23 S HA -0.143 4.327 4.470 -0.000 0.000 0.240 23 S C 1.731 176.031 174.600 -0.500 0.000 1.014 23 S CA 0.917 58.355 58.200 -1.271 0.000 0.980 23 S CB -0.147 62.499 63.200 -0.925 0.000 0.775 23 S HN 0.496 nan 8.310 nan 0.000 0.499 24 G N 0.641 109.284 108.800 -0.262 0.000 3.141 24 G HA2 0.273 4.232 3.960 -0.000 0.000 0.218 24 G HA3 0.273 4.232 3.960 -0.000 0.000 0.218 24 G C 0.180 175.038 174.900 -0.069 0.000 1.170 24 G CA -0.528 44.494 45.100 -0.130 0.000 0.769 24 G HN 0.449 nan 8.290 nan 0.000 0.546 25 K N -0.561 119.810 120.400 -0.048 0.000 2.221 25 K HA 0.360 4.680 4.320 -0.000 0.000 0.243 25 K C 1.078 177.675 176.600 -0.005 0.000 0.968 25 K CA -0.991 55.286 56.287 -0.017 0.000 0.846 25 K CB 2.016 34.511 32.500 -0.008 0.000 1.141 25 K HN -0.025 nan 8.250 nan 0.000 0.434 26 R N 1.097 121.570 120.500 -0.045 0.000 2.153 26 R HA -0.222 4.118 4.340 -0.000 0.000 0.252 26 R C 0.480 176.698 176.300 -0.136 0.000 1.158 26 R CA 1.983 58.038 56.100 -0.074 0.000 0.975 26 R CB -0.030 30.219 30.300 -0.085 0.000 0.871 26 R HN 0.500 nan 8.270 nan 0.000 0.450 27 N N -0.346 118.198 118.700 -0.259 0.000 2.235 27 N HA -0.061 4.679 4.740 -0.000 0.000 0.209 27 N C 0.557 175.904 175.510 -0.272 0.000 1.122 27 N CA 0.069 52.827 53.050 -0.485 0.000 0.845 27 N CB 0.164 37.837 38.487 -1.357 0.000 1.004 27 N HN 0.291 nan 8.380 nan 0.000 0.499 28 Y N 2.354 122.556 120.300 -0.162 0.000 2.128 28 Y HA -0.159 4.391 4.550 -0.000 0.000 0.284 28 Y C 1.990 177.887 175.900 -0.005 0.000 1.154 28 Y CA 1.763 59.840 58.100 -0.038 0.000 1.149 28 Y CB 0.016 38.471 38.460 -0.008 0.000 0.976 28 Y HN 0.068 nan 8.280 nan 0.000 0.505 29 E N -0.268 119.851 120.200 -0.135 0.000 2.118 29 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 29 E C 2.270 178.772 176.600 -0.164 0.000 0.992 29 E CA 1.383 57.669 56.400 -0.189 0.000 0.804 29 E CB -0.152 29.520 29.700 -0.046 0.000 0.741 29 E HN 0.521 nan 8.360 nan 0.000 0.458 30 R N -0.068 120.373 120.500 -0.099 0.000 2.090 30 R HA -0.055 4.285 4.340 -0.000 0.000 0.228 30 R C 2.507 178.820 176.300 0.022 0.000 1.110 30 R CA 1.008 57.098 56.100 -0.017 0.000 0.973 30 R CB -0.391 29.929 30.300 0.033 0.000 0.869 30 R HN 0.170 nan 8.270 nan 0.000 0.440 31 G N 2.121 110.938 108.800 0.027 0.000 2.446 31 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.217 31 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.217 31 G C 1.395 176.251 174.900 -0.074 0.000 1.168 31 G CA 0.992 46.138 45.100 0.078 0.000 0.771 31 G HN 0.385 nan 8.290 nan 0.000 0.551 32 R N 0.050 120.388 120.500 -0.270 0.000 2.189 32 R HA 0.243 4.583 4.340 -0.000 0.000 0.223 32 R C 2.318 178.554 176.300 -0.106 0.000 1.092 32 R CA 0.782 56.748 56.100 -0.224 0.000 0.989 32 R CB -0.531 29.537 30.300 -0.386 0.000 0.876 32 R HN 0.399 nan 8.270 nan 0.000 0.457 33 L N 0.960 122.130 121.223 -0.088 0.000 2.023 33 L HA -0.049 4.291 4.340 -0.000 0.000 0.205 33 L C 2.369 179.235 176.870 -0.007 0.000 1.073 33 L CA 1.275 56.092 54.840 -0.039 0.000 0.745 33 L CB -0.124 41.918 42.059 -0.028 0.000 0.900 33 L HN 0.195 nan 8.230 nan 0.000 0.435 34 I N -0.464 120.113 120.570 0.013 0.000 2.226 34 I HA -0.385 3.785 4.170 -0.000 0.000 0.245 34 I C 2.635 178.776 176.117 0.040 0.000 1.100 34 I CA 1.535 62.859 61.300 0.039 0.000 1.374 34 I CB -0.222 37.807 38.000 0.049 0.000 1.057 34 I HN 0.406 nan 8.210 nan 0.000 0.413 35 M N 0.398 120.010 119.600 0.019 0.000 2.080 35 M HA -0.226 4.253 4.480 -0.000 0.000 0.260 35 M C 2.309 178.628 176.300 0.032 0.000 1.068 35 M CA 2.090 57.404 55.300 0.024 0.000 1.109 35 M CB -0.255 32.348 32.600 0.004 0.000 1.342 35 M HN 0.161 nan 8.290 nan 0.000 0.405 36 T N 0.696 115.259 114.554 0.015 0.000 2.746 36 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 36 T C 1.512 176.218 174.700 0.010 0.000 1.039 36 T CA 1.841 63.949 62.100 0.014 0.000 1.142 36 T CB -0.328 68.540 68.868 -0.000 0.000 0.866 36 T HN 0.550 nan 8.240 nan 0.000 0.444 37 E N 0.646 120.848 120.200 0.004 0.000 2.106 37 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 37 E C 2.273 178.893 176.600 0.034 0.000 0.984 37 E CA 0.959 57.337 56.400 -0.037 0.000 0.806 37 E CB -0.084 29.605 29.700 -0.019 0.000 0.750 37 E HN 0.586 nan 8.360 nan 0.000 0.458 38 E N 0.982 121.272 120.200 0.149 0.000 2.077 38 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 38 E C 1.993 178.714 176.600 0.201 0.000 0.989 38 E CA 1.249 57.802 56.400 0.255 0.000 0.800 38 E CB -0.075 29.712 29.700 0.145 0.000 0.746 38 E HN 0.222 nan 8.360 nan 0.000 0.452 39 A N 0.936 123.819 122.820 0.105 0.000 1.933 39 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 39 A C 1.959 179.584 177.584 0.068 0.000 1.175 39 A CA 1.576 53.657 52.037 0.074 0.000 0.628 39 A CB -0.646 18.382 19.000 0.045 0.000 0.814 39 A HN 0.283 nan 8.150 nan 0.000 0.444 40 N N -0.896 117.825 118.700 0.036 0.000 2.149 40 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 40 N C 1.501 177.028 175.510 0.028 0.000 1.019 40 N CA 1.615 54.677 53.050 0.020 0.000 0.857 40 N CB -0.625 37.814 38.487 -0.079 0.000 0.997 40 N HN 0.709 nan 8.380 nan 0.000 0.426 41 Y N 0.739 121.077 120.300 0.064 0.000 2.128 41 Y HA -0.242 4.308 4.550 -0.000 0.000 0.284 41 Y C 2.764 178.685 175.900 0.035 0.000 1.154 41 Y CA 0.986 59.117 58.100 0.052 0.000 1.149 41 Y CB -0.454 38.026 38.460 0.034 0.000 0.976 41 Y HN 0.101 nan 8.280 nan 0.000 0.505 42 C N -0.221 119.185 119.300 0.175 0.000 2.446 42 C HA -0.142 4.317 4.460 -0.000 0.000 0.277 42 C C 2.637 177.618 174.990 -0.016 0.000 1.275 42 C CA 0.619 59.676 59.018 0.065 0.000 1.727 42 C CB -1.231 26.529 27.740 0.034 0.000 2.010 42 C HN 0.497 nan 8.230 nan 0.000 0.486 43 I N 1.767 122.316 120.570 -0.035 0.000 2.179 43 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 43 I C 2.824 178.855 176.117 -0.144 0.000 1.088 43 I CA 1.722 62.917 61.300 -0.175 0.000 1.357 43 I CB -0.691 37.244 38.000 -0.107 0.000 1.051 43 I HN 0.276 nan 8.210 nan 0.000 0.409 44 A N 0.431 123.296 122.820 0.076 0.000 1.883 44 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 44 A C 2.232 179.898 177.584 0.138 0.000 1.186 44 A CA 2.219 54.377 52.037 0.201 0.000 0.624 44 A CB -0.582 18.559 19.000 0.235 0.000 0.822 44 A HN 0.407 nan 8.150 nan 0.000 0.444 45 E N 0.069 120.321 120.200 0.088 0.000 2.208 45 E HA 0.050 4.400 4.350 -0.000 0.000 0.193 45 E C 1.929 178.533 176.600 0.007 0.000 0.988 45 E CA 1.200 57.639 56.400 0.065 0.000 0.828 45 E CB -0.449 29.291 29.700 0.067 0.000 0.763 45 E HN 0.469 nan 8.360 nan 0.000 0.478 46 A N -0.209 122.559 122.820 -0.087 0.000 1.858 46 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 46 A C 2.156 179.648 177.584 -0.153 0.000 1.190 46 A CA 1.390 53.315 52.037 -0.186 0.000 0.617 46 A CB -1.016 17.762 19.000 -0.370 0.000 0.827 46 A HN 0.370 nan 8.150 nan 0.000 0.443 47 F N -0.034 119.884 119.950 -0.055 0.000 2.134 47 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 47 F C 2.324 178.116 175.800 -0.015 0.000 1.097 47 F CA 1.358 59.329 58.000 -0.049 0.000 1.264 47 F CB -0.324 38.625 39.000 -0.086 0.000 1.001 47 F HN 0.321 nan 8.300 nan 0.000 0.479 48 N N -0.118 118.696 118.700 0.190 0.000 2.364 48 N HA -0.153 4.587 4.740 -0.000 0.000 0.183 48 N C 1.170 176.726 175.510 0.075 0.000 1.022 48 N CA 1.222 54.343 53.050 0.119 0.000 0.883 48 N CB -0.153 38.396 38.487 0.104 0.000 0.965 48 N HN -0.053 nan 8.380 nan 0.000 0.438 49 S N -1.622 114.111 115.700 0.054 0.000 2.597 49 S HA 0.380 4.850 4.470 -0.000 0.000 0.224 49 S C 1.066 175.678 174.600 0.020 0.000 0.955 49 S CA 0.234 58.449 58.200 0.025 0.000 0.933 49 S CB 0.296 63.496 63.200 0.001 0.000 0.788 49 S HN 0.659 nan 8.310 nan 0.000 0.488 50 G N 0.385 109.214 108.800 0.047 0.000 2.307 50 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.210 50 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.210 50 G C 0.334 175.268 174.900 0.057 0.000 1.005 50 G CA -0.327 44.799 45.100 0.043 0.000 0.634 50 G HN 0.503 nan 8.290 nan 0.000 0.496 51 C N 2.672 121.994 119.300 0.037 0.000 2.563 51 C HA 0.438 4.898 4.460 -0.000 0.000 0.411 51 C C 2.319 177.406 174.990 0.161 0.000 1.386 51 C CA 1.279 60.310 59.018 0.022 0.000 1.703 51 C CB 0.348 28.017 27.740 -0.118 0.000 2.596 51 C HN 0.798 nan 8.230 nan 0.000 0.605 52 T N -0.913 113.717 114.554 0.127 0.000 3.037 52 T HA 0.169 4.519 4.350 -0.000 0.000 0.251 52 T C 0.232 175.080 174.700 0.247 0.000 1.079 52 T CA 0.428 62.633 62.100 0.177 0.000 1.067 52 T CB 0.333 69.243 68.868 0.070 0.000 0.948 52 T HN 0.805 nan 8.240 nan 0.000 0.496 53 E N 0.228 120.526 120.200 0.163 0.000 2.308 53 E HA 0.578 4.928 4.350 -0.000 0.000 0.275 53 E C -1.994 174.626 176.600 0.034 0.000 0.890 53 E CA -0.789 55.702 56.400 0.150 0.000 0.754 53 E CB 3.075 32.804 29.700 0.048 0.000 1.207 53 E HN 0.022 nan 8.360 nan 0.000 0.426 54 V N 4.253 124.182 119.914 0.026 0.000 2.462 54 V HA 0.280 4.400 4.120 -0.000 0.000 0.288 54 V C -0.456 175.660 176.094 0.037 0.000 1.020 54 V CA -0.638 61.610 62.300 -0.086 0.000 0.857 54 V CB 1.499 33.060 31.823 -0.437 0.000 1.013 54 V HN 0.608 nan 8.190 nan 0.000 0.431 55 L N 5.698 126.989 121.223 0.112 0.000 2.265 55 L HA 0.591 4.931 4.340 -0.000 0.000 0.288 55 L C -0.727 176.044 176.870 -0.164 0.000 1.058 55 L CA -0.360 54.523 54.840 0.072 0.000 0.809 55 L CB 1.582 43.794 42.059 0.254 0.000 1.179 55 L HN 0.444 nan 8.230 nan 0.000 0.429 56 V N 5.200 125.043 119.914 -0.119 0.000 2.357 56 V HA 0.269 4.389 4.120 -0.000 0.000 0.284 56 V C 0.098 176.108 176.094 -0.140 0.000 1.018 56 V CA -0.681 61.519 62.300 -0.168 0.000 0.841 56 V CB 1.418 33.200 31.823 -0.068 0.000 0.991 56 V HN 0.725 nan 8.190 nan 0.000 0.437 57 N N 3.350 121.914 118.700 -0.227 0.000 2.444 57 N HA 0.136 4.876 4.740 -0.000 0.000 0.262 57 N C -0.889 174.605 175.510 -0.027 0.000 0.974 57 N CA -0.596 52.398 53.050 -0.094 0.000 0.933 57 N CB 1.053 39.499 38.487 -0.068 0.000 1.137 57 N HN 0.699 nan 8.380 nan 0.000 0.498 58 D N 2.316 122.729 120.400 0.021 0.000 2.382 58 D HA 0.036 4.676 4.640 -0.000 0.000 0.259 58 D C -0.231 176.111 176.300 0.070 0.000 1.224 58 D CA 0.375 54.408 54.000 0.055 0.000 0.894 58 D CB 0.756 41.597 40.800 0.068 0.000 1.127 58 D HN 0.385 nan 8.370 nan 0.000 0.487 59 S N 2.820 118.570 115.700 0.083 0.000 2.601 59 S HA 0.025 4.495 4.470 -0.000 0.000 0.244 59 S C -0.031 174.634 174.600 0.108 0.000 1.001 59 S CA -0.518 57.728 58.200 0.076 0.000 0.984 59 S CB 0.044 63.270 63.200 0.043 0.000 0.842 59 S HN 0.547 nan 8.310 nan 0.000 0.474 60 H N 0.774 119.860 119.070 0.027 0.000 2.505 60 H HA 0.660 5.216 4.556 -0.000 0.000 0.338 60 H C 0.722 176.067 175.328 0.028 0.000 1.057 60 H CA 0.306 56.375 56.048 0.035 0.000 1.202 60 H CB 1.062 30.863 29.762 0.065 0.000 1.466 60 H HN 0.031 nan 8.280 nan 0.000 0.499 61 S N 3.275 118.645 115.700 -0.550 0.000 4.150 61 S HA -0.317 4.153 4.470 -0.000 0.000 0.541 61 S C 1.317 175.779 174.600 -0.229 0.000 1.860 61 S CA 1.955 59.865 58.200 -0.483 0.000 4.226 61 S CB -0.873 61.880 63.200 -0.745 0.000 0.445 61 S HN 0.806 nan 8.310 nan 0.000 0.470 62 K N 1.441 121.730 120.400 -0.184 0.000 2.525 62 K HA 0.273 4.593 4.320 -0.000 0.000 0.192 62 K C 1.043 177.624 176.600 -0.031 0.000 1.029 62 K CA 0.833 57.066 56.287 -0.090 0.000 1.029 62 K CB -0.622 31.832 32.500 -0.078 0.000 0.814 62 K HN 0.769 nan 8.250 nan 0.000 0.503 63 M N 1.242 120.835 119.600 -0.012 0.000 2.393 63 M HA -0.251 4.229 4.480 -0.000 0.000 0.201 63 M C -0.367 175.971 176.300 0.064 0.000 0.403 63 M CA 0.880 56.209 55.300 0.047 0.000 0.471 63 M CB -1.857 30.765 32.600 0.036 0.000 1.669 63 M HN 0.189 nan 8.290 nan 0.000 0.864 64 N N -1.552 117.197 118.700 0.082 0.000 2.497 64 N HA 0.213 4.953 4.740 -0.000 0.000 0.284 64 N C 0.137 175.732 175.510 0.142 0.000 1.459 64 N CA -0.559 52.544 53.050 0.089 0.000 0.899 64 N CB -0.007 38.518 38.487 0.064 0.000 1.316 64 N HN 0.345 nan 8.380 nan 0.000 0.500 65 N N 0.518 119.321 118.700 0.172 0.000 2.258 65 N HA 0.084 4.824 4.740 -0.000 0.000 0.183 65 N C 0.365 175.928 175.510 0.088 0.000 1.029 65 N CA 0.171 53.340 53.050 0.198 0.000 0.857 65 N CB 0.427 39.076 38.487 0.270 0.000 1.008 65 N HN 0.235 nan 8.380 nan 0.000 0.433 66 L N 2.229 123.498 121.223 0.077 0.000 2.540 66 L HA 0.035 4.375 4.340 -0.000 0.000 0.276 66 L C 0.478 177.370 176.870 0.038 0.000 1.212 66 L CA 0.302 55.169 54.840 0.045 0.000 0.893 66 L CB 0.149 42.236 42.059 0.046 0.000 1.138 66 L HN 0.045 nan 8.230 nan 0.000 0.491 67 M N 4.074 123.687 119.600 0.020 0.000 2.108 67 M HA 0.048 4.528 4.480 -0.000 0.000 0.347 67 M C 1.084 177.396 176.300 0.022 0.000 1.326 67 M CA -0.141 55.169 55.300 0.017 0.000 1.126 67 M CB 1.432 34.033 32.600 0.001 0.000 1.606 67 M HN 0.522 nan 8.290 nan 0.000 0.462 68 V N 4.043 123.974 119.914 0.028 0.000 2.469 68 V HA -0.227 3.893 4.120 -0.000 0.000 0.251 68 V C 2.276 178.384 176.094 0.022 0.000 1.064 68 V CA 2.471 64.788 62.300 0.029 0.000 1.066 68 V CB -0.381 31.461 31.823 0.031 0.000 0.667 68 V HN 0.927 nan 8.190 nan 0.000 0.461 69 E N -0.518 119.690 120.200 0.014 0.000 2.482 69 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 69 E C 1.592 178.190 176.600 -0.003 0.000 1.047 69 E CA 0.803 57.206 56.400 0.006 0.000 0.869 69 E CB -0.058 29.644 29.700 0.003 0.000 0.836 69 E HN 0.597 nan 8.360 nan 0.000 0.520 70 K N 0.044 120.443 120.400 -0.002 0.000 2.440 70 K HA 0.216 4.536 4.320 -0.000 0.000 0.207 70 K C 0.268 176.864 176.600 -0.007 0.000 1.112 70 K CA -0.447 55.832 56.287 -0.013 0.000 1.036 70 K CB 0.705 33.195 32.500 -0.018 0.000 0.935 70 K HN -0.031 nan 8.250 nan 0.000 0.564 71 L N 1.707 122.941 121.223 0.018 0.000 2.464 71 L HA 0.079 4.419 4.340 -0.000 0.000 0.264 71 L C 0.265 177.182 176.870 0.078 0.000 1.199 71 L CA -0.086 54.784 54.840 0.050 0.000 0.818 71 L CB 0.363 42.459 42.059 0.063 0.000 1.102 71 L HN 0.182 nan 8.230 nan 0.000 0.473 72 H N 5.519 124.606 119.070 0.029 0.000 3.157 72 H HA 0.004 4.560 4.556 0.000 0.000 0.299 72 H C -1.730 173.634 175.328 0.060 0.000 0.961 72 H CA -0.915 55.165 56.048 0.054 0.000 1.428 72 H CB 0.803 30.639 29.762 0.122 0.000 1.459 72 H HN 0.473 nan 8.280 nan 0.000 0.566 73 P HA -0.155 nan 4.420 nan 0.000 0.219 73 P C 0.694 178.097 177.300 0.172 0.000 1.146 73 P CA 1.043 64.197 63.100 0.089 0.000 0.808 73 P CB 0.509 32.192 31.700 -0.028 0.000 0.779 74 E N -0.473 119.941 120.200 0.357 0.000 2.476 74 E HA 0.229 4.579 4.350 -0.000 0.000 0.191 74 E C 0.861 177.611 176.600 0.250 0.000 1.064 74 E CA -0.148 56.328 56.400 0.127 0.000 0.866 74 E CB 0.011 29.550 29.700 -0.267 0.000 0.952 74 E HN 0.244 nan 8.360 nan 0.000 0.492 75 A N 0.813 123.820 122.820 0.312 0.000 2.294 75 A HA 0.391 4.711 4.320 -0.000 0.000 0.330 75 A C -0.416 177.263 177.584 0.159 0.000 1.133 75 A CA -0.653 51.537 52.037 0.255 0.000 0.836 75 A CB 0.886 19.995 19.000 0.183 0.000 1.190 75 A HN -0.137 nan 8.150 nan 0.000 0.492 76 D N 1.284 121.759 120.400 0.126 0.000 2.303 76 D HA 0.405 5.045 4.640 -0.000 0.000 0.236 76 D C -1.073 175.269 176.300 0.070 0.000 1.068 76 D CA -0.019 54.039 54.000 0.097 0.000 0.830 76 D CB 1.936 42.800 40.800 0.106 0.000 1.109 76 D HN 0.322 nan 8.370 nan 0.000 0.496 77 L N 3.123 124.383 121.223 0.061 0.000 2.295 77 L HA 0.455 4.795 4.340 -0.000 0.000 0.285 77 L C -0.858 176.040 176.870 0.046 0.000 1.035 77 L CA -0.410 54.457 54.840 0.045 0.000 0.806 77 L CB 1.087 43.174 42.059 0.046 0.000 1.214 77 L HN 0.299 nan 8.230 nan 0.000 0.426 78 I N 4.458 125.051 120.570 0.039 0.000 2.328 78 I HA 0.320 4.490 4.170 -0.000 0.000 0.287 78 I C -0.101 176.044 176.117 0.046 0.000 1.012 78 I CA -0.115 61.215 61.300 0.051 0.000 1.195 78 I CB 1.339 39.376 38.000 0.062 0.000 1.350 78 I HN 0.636 nan 8.210 nan 0.000 0.464 79 S N 4.377 120.105 115.700 0.047 0.000 2.513 79 S HA 0.935 5.405 4.470 -0.000 0.000 0.299 79 S C -0.257 174.368 174.600 0.042 0.000 1.087 79 S CA 0.020 58.247 58.200 0.046 0.000 1.012 79 S CB 1.675 64.902 63.200 0.045 0.000 1.044 79 S HN 1.024 nan 8.310 nan 0.000 0.485 80 G N 3.241 112.064 108.800 0.038 0.000 2.515 80 G HA2 0.160 4.120 3.960 -0.000 0.000 0.686 80 G HA3 0.160 4.120 3.960 -0.000 0.000 0.686 80 G C -1.363 173.551 174.900 0.023 0.000 1.274 80 G CA -0.152 44.964 45.100 0.027 0.000 0.874 80 G HN 0.876 nan 8.290 nan 0.000 0.631 81 D N -1.654 118.751 120.400 0.008 0.000 2.666 81 D HA 0.620 5.260 4.640 -0.000 0.000 0.252 81 D C 1.136 177.434 176.300 -0.003 0.000 1.143 81 D CA -0.006 53.994 54.000 -0.001 0.000 1.096 81 D CB 0.733 41.519 40.800 -0.024 0.000 1.260 81 D HN 1.660 nan 8.370 nan 0.000 0.633 82 V N -1.774 118.130 119.914 -0.016 0.000 5.306 82 V HA -0.245 3.875 4.120 -0.000 0.000 0.296 82 V C 0.021 176.107 176.094 -0.013 0.000 0.463 82 V CA 1.063 63.349 62.300 -0.024 0.000 0.715 82 V CB -2.319 29.488 31.823 -0.025 0.000 0.548 82 V HN 0.574 nan 8.190 nan 0.000 1.307 83 K N 0.506 120.909 120.400 0.005 0.000 2.205 83 K HA 0.379 4.699 4.320 -0.000 0.000 0.279 83 K C -1.081 175.513 176.600 -0.010 0.000 1.027 83 K CA -1.633 54.670 56.287 0.027 0.000 0.932 83 K CB 1.136 33.678 32.500 0.072 0.000 1.032 83 K HN 0.030 nan 8.250 nan 0.000 0.466 84 P HA -0.199 nan 4.420 nan 0.000 0.218 84 P C -0.057 176.926 177.300 -0.529 0.000 1.154 84 P CA 1.524 64.470 63.100 -0.257 0.000 0.872 84 P CB 0.153 31.766 31.700 -0.145 0.000 0.790 85 F N -2.338 117.668 119.950 0.094 0.000 2.791 85 F HA 0.337 4.864 4.527 -0.000 0.000 0.308 85 F C 1.623 177.542 175.800 0.198 0.000 1.138 85 F CA -0.111 57.968 58.000 0.132 0.000 1.294 85 F CB -0.363 38.614 39.000 -0.039 0.000 0.975 85 F HN -0.190 nan 8.300 nan 0.000 0.512 86 S N 0.928 116.778 115.700 0.249 0.000 4.149 86 S HA -0.428 4.042 4.470 -0.000 0.000 0.538 86 S C 1.851 176.572 174.600 0.202 0.000 1.671 86 S CA 2.339 60.664 58.200 0.209 0.000 4.030 86 S CB -0.913 62.420 63.200 0.222 0.000 1.255 86 S HN 0.463 nan 8.310 nan 0.000 0.471 87 M N 1.165 120.901 119.600 0.227 0.000 2.358 87 M HA -0.050 4.430 4.480 -0.000 0.000 0.264 87 M C 1.479 177.867 176.300 0.147 0.000 1.064 87 M CA 1.765 57.157 55.300 0.154 0.000 1.093 87 M CB -0.309 32.364 32.600 0.122 0.000 1.401 87 M HN 0.561 nan 8.290 nan 0.000 0.440 88 V N -2.930 117.042 119.914 0.097 0.000 3.085 88 V HA 0.262 4.382 4.120 -0.000 0.000 0.345 88 V C 0.038 176.123 176.094 -0.015 0.000 1.397 88 V CA -0.621 61.681 62.300 0.004 0.000 1.165 88 V CB -0.787 30.900 31.823 -0.227 0.000 1.153 88 V HN 0.120 nan 8.190 nan 0.000 0.495 89 E N 2.088 122.380 120.200 0.154 0.000 2.415 89 E HA 0.419 4.769 4.350 -0.000 0.000 0.263 89 E C 1.377 178.052 176.600 0.125 0.000 0.995 89 E CA 1.531 58.029 56.400 0.163 0.000 0.915 89 E CB 0.336 30.145 29.700 0.181 0.000 0.951 89 E HN 0.856 nan 8.360 nan 0.000 0.449 90 G N 3.597 112.410 108.800 0.021 0.000 2.195 90 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.246 90 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.246 90 G C 0.062 174.816 174.900 -0.243 0.000 0.984 90 G CA 0.110 45.224 45.100 0.023 0.000 0.633 90 G HN 0.558 nan 8.290 nan 0.000 0.525 91 L N 2.163 122.977 121.223 -0.682 0.000 2.278 91 L HA 0.578 4.918 4.340 -0.000 0.000 0.287 91 L C 0.194 176.473 176.870 -0.985 0.000 1.072 91 L CA -0.235 53.918 54.840 -1.145 0.000 0.819 91 L CB 0.538 41.718 42.059 -1.464 0.000 1.176 91 L HN 0.467 nan 8.230 nan 0.000 0.435 92 D N 1.353 121.371 120.400 -0.636 0.000 2.758 92 D HA 0.202 4.842 4.640 -0.000 0.000 0.279 92 D C 0.057 176.213 176.300 -0.240 0.000 1.111 92 D CA -0.538 52.977 54.000 -0.808 0.000 1.109 92 D CB 0.539 41.161 40.800 -0.297 0.000 1.428 92 D HN 0.443 nan 8.370 nan 0.000 0.586 93 D N -1.808 118.599 120.400 0.011 0.000 2.363 93 D HA -0.082 4.558 4.640 -0.000 0.000 0.226 93 D C 1.234 177.573 176.300 0.065 0.000 1.020 93 D CA 0.832 54.913 54.000 0.134 0.000 0.892 93 D CB -0.785 40.117 40.800 0.170 0.000 0.900 93 D HN 0.420 nan 8.370 nan 0.000 0.531 94 T N -3.358 111.212 114.554 0.025 0.000 3.107 94 T HA 0.180 4.530 4.350 -0.000 0.000 0.249 94 T C 0.135 174.697 174.700 -0.229 0.000 1.096 94 T CA -0.603 61.430 62.100 -0.111 0.000 1.012 94 T CB -0.698 68.049 68.868 -0.201 0.000 0.977 94 T HN -0.064 nan 8.240 nan 0.000 0.527 95 F N 1.433 121.352 119.950 -0.052 0.000 2.399 95 F HA 0.632 5.159 4.527 -0.000 0.000 0.334 95 F C 1.473 177.257 175.800 -0.026 0.000 1.097 95 F CA -1.675 56.307 58.000 -0.031 0.000 1.076 95 F CB 1.625 40.608 39.000 -0.028 0.000 1.162 95 F HN -0.141 nan 8.300 nan 0.000 0.495 96 R N 1.491 122.065 120.500 0.124 0.000 2.115 96 R HA 0.271 4.611 4.340 -0.000 0.000 0.226 96 R C 0.269 176.607 176.300 0.063 0.000 1.100 96 R CA 0.997 57.132 56.100 0.057 0.000 0.980 96 R CB -0.223 30.088 30.300 0.018 0.000 0.875 96 R HN 0.849 nan 8.270 nan 0.000 0.445 97 G N -2.408 106.458 108.800 0.110 0.000 2.506 97 G HA2 0.599 4.559 3.960 -0.000 0.000 0.292 97 G HA3 0.599 4.559 3.960 -0.000 0.000 0.292 97 G C -1.882 173.056 174.900 0.064 0.000 1.425 97 G CA -0.395 44.732 45.100 0.045 0.000 0.788 97 G HN 0.294 nan 8.290 nan 0.000 0.490 98 A N -0.485 122.323 122.820 -0.019 0.000 2.374 98 A HA 0.887 5.207 4.320 -0.000 0.000 0.317 98 A C -1.133 176.378 177.584 -0.122 0.000 1.094 98 A CA -0.684 51.361 52.037 0.013 0.000 0.765 98 A CB 1.828 20.853 19.000 0.042 0.000 1.268 98 A HN 1.367 nan 8.150 nan 0.000 0.438 99 L N 2.194 123.404 121.223 -0.021 0.000 2.404 99 L HA 0.590 4.930 4.340 -0.000 0.000 0.272 99 L C -1.629 175.316 176.870 0.125 0.000 0.980 99 L CA -0.457 54.343 54.840 -0.068 0.000 0.836 99 L CB 0.901 42.931 42.059 -0.050 0.000 1.238 99 L HN 0.757 nan 8.230 nan 0.000 0.408 100 F N 5.895 125.686 119.950 -0.265 0.000 2.405 100 F HA 0.401 4.928 4.527 -0.000 0.000 0.355 100 F C -0.051 175.568 175.800 -0.302 0.000 1.121 100 F CA -0.859 56.834 58.000 -0.512 0.000 1.112 100 F CB 1.596 39.874 39.000 -1.203 0.000 1.126 100 F HN 0.279 nan 8.300 nan 0.000 0.481 101 L N 2.151 123.455 121.223 0.136 0.000 2.346 101 L HA 0.555 4.895 4.340 -0.000 0.000 0.274 101 L C 0.654 177.702 176.870 0.297 0.000 1.007 101 L CA -0.302 54.640 54.840 0.170 0.000 0.818 101 L CB 1.887 44.011 42.059 0.109 0.000 1.284 101 L HN 0.878 nan 8.230 nan 0.000 0.424 102 G N 1.833 110.761 108.800 0.214 0.000 2.225 102 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.267 102 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.267 102 G C -0.362 174.673 174.900 0.227 0.000 1.024 102 G CA 0.073 45.280 45.100 0.178 0.000 0.784 102 G HN 0.446 nan 8.290 nan 0.000 0.507 103 Y N 0.487 120.793 120.300 0.009 0.000 2.299 103 Y HA 0.579 5.129 4.550 -0.000 0.000 0.335 103 Y C 1.220 177.095 175.900 -0.042 0.000 1.287 103 Y CA -0.027 58.024 58.100 -0.082 0.000 1.424 103 Y CB 0.875 39.290 38.460 -0.074 0.000 1.326 103 Y HN 0.627 nan 8.280 nan 0.000 0.567 104 H N -1.139 117.966 119.070 0.059 0.000 2.908 104 H HA 0.828 5.384 4.556 0.000 0.000 0.350 104 H C -1.012 174.320 175.328 0.006 0.000 1.217 104 H CA -1.382 54.678 56.048 0.020 0.000 1.168 104 H CB 0.542 30.291 29.762 -0.022 0.000 1.891 104 H HN 0.684 nan 8.280 nan 0.000 0.566 105 A N 1.163 124.096 122.820 0.188 0.000 2.425 105 A HA 0.348 4.668 4.320 -0.000 0.000 0.242 105 A C 0.564 178.223 177.584 0.124 0.000 1.077 105 A CA -0.470 51.635 52.037 0.114 0.000 0.781 105 A CB -0.009 19.044 19.000 0.089 0.000 1.020 105 A HN 0.874 nan 8.150 nan 0.000 0.494 106 R N 1.262 121.789 120.500 0.044 0.000 2.707 106 R HA 0.540 4.880 4.340 -0.000 0.000 0.270 106 R C 0.341 176.619 176.300 -0.036 0.000 1.083 106 R CA -0.003 56.091 56.100 -0.010 0.000 1.182 106 R CB 0.265 30.558 30.300 -0.011 0.000 1.084 106 R HN 0.774 nan 8.270 nan 0.000 0.528 107 A N 1.201 123.949 122.820 -0.121 0.000 2.507 107 A HA 0.168 4.487 4.320 -0.000 0.000 0.235 107 A C 0.685 178.160 177.584 -0.182 0.000 1.070 107 A CA 0.522 52.471 52.037 -0.147 0.000 0.768 107 A CB -0.207 18.646 19.000 -0.245 0.000 1.011 107 A HN 0.966 nan 8.150 nan 0.000 0.502 108 S N -1.399 114.217 115.700 -0.139 0.000 3.261 108 S HA -0.186 4.284 4.470 -0.000 0.000 0.287 108 S C 0.443 175.038 174.600 -0.008 0.000 1.281 108 S CA 1.615 59.749 58.200 -0.110 0.000 1.053 108 S CB -2.623 60.407 63.200 -0.283 0.000 1.251 108 S HN 2.199 nan 8.310 nan 0.000 0.659 109 T N -1.695 112.863 114.554 0.005 0.000 2.916 109 T HA 0.723 5.073 4.350 -0.000 0.000 0.292 109 T C -3.338 171.379 174.700 0.029 0.000 1.064 109 T CA -2.187 59.932 62.100 0.033 0.000 1.011 109 T CB 1.730 70.626 68.868 0.046 0.000 1.152 109 T HN -0.131 nan 8.240 nan 0.000 0.510 110 P HA 0.522 nan 4.420 nan 0.000 0.267 110 P C 0.063 177.384 177.300 0.035 0.000 1.200 110 P CA 0.722 63.839 63.100 0.028 0.000 0.772 110 P CB 0.264 31.979 31.700 0.025 0.000 0.855 111 G N 0.258 109.079 108.800 0.035 0.000 2.397 111 G HA2 0.079 4.039 3.960 -0.000 0.000 0.453 111 G HA3 0.079 4.039 3.960 -0.000 0.000 0.453 111 G C -1.095 173.834 174.900 0.048 0.000 1.579 111 G CA -0.827 44.301 45.100 0.047 0.000 0.906 111 G HN 0.546 nan 8.290 nan 0.000 0.675 112 V N 4.996 124.938 119.914 0.045 0.000 2.617 112 V HA 0.379 4.499 4.120 -0.000 0.000 0.304 112 V C 1.635 177.761 176.094 0.052 0.000 1.040 112 V CA 1.663 63.985 62.300 0.037 0.000 1.149 112 V CB 0.001 31.838 31.823 0.024 0.000 0.914 112 V HN 1.378 nan 8.190 nan 0.000 0.487 113 M N 4.335 123.959 119.600 0.041 0.000 2.333 113 M HA -0.162 4.318 4.480 -0.000 0.000 0.199 113 M C 0.565 176.922 176.300 0.096 0.000 0.376 113 M CA 0.981 56.311 55.300 0.050 0.000 0.440 113 M CB -1.864 30.754 32.600 0.029 0.000 1.506 113 M HN 0.948 nan 8.290 nan 0.000 0.889 114 S N 1.335 117.088 115.700 0.089 0.000 2.549 114 S HA 0.472 4.942 4.470 -0.000 0.000 0.286 114 S C -0.000 174.694 174.600 0.157 0.000 1.314 114 S CA 0.323 58.579 58.200 0.093 0.000 1.062 114 S CB 0.879 64.117 63.200 0.063 0.000 0.865 114 S HN 0.651 nan 8.310 nan 0.000 0.498 115 H N -0.750 118.298 119.070 -0.038 0.000 2.894 115 H HA 0.428 4.984 4.556 -0.000 0.000 0.282 115 H C -1.955 173.372 175.328 -0.003 0.000 1.448 115 H CA -0.990 55.029 56.048 -0.049 0.000 1.158 115 H CB 0.468 30.204 29.762 -0.043 0.000 1.818 115 H HN 0.547 nan 8.280 nan 0.000 0.493 116 S N 1.739 117.354 115.700 -0.141 0.000 2.652 116 S HA 0.385 4.855 4.470 -0.000 0.000 0.252 116 S C 0.853 175.391 174.600 -0.102 0.000 1.219 116 S CA -0.290 57.767 58.200 -0.239 0.000 1.151 116 S CB 0.781 63.618 63.200 -0.605 0.000 1.080 116 S HN 0.639 nan 8.310 nan 0.000 0.481 117 M N 0.679 120.325 119.600 0.076 0.000 2.796 117 M HA -0.271 4.209 4.480 -0.000 0.000 0.134 117 M C 0.213 176.525 176.300 0.020 0.000 0.713 117 M CA 2.074 57.437 55.300 0.105 0.000 0.517 117 M CB -1.976 30.735 32.600 0.184 0.000 1.907 117 M HN 0.764 nan 8.290 nan 0.000 0.252 118 I N -3.450 117.103 120.570 -0.027 0.000 2.892 118 I HA 0.429 4.599 4.170 -0.000 0.000 0.306 118 I C 1.092 177.149 176.117 -0.099 0.000 1.078 118 I CA -1.036 60.169 61.300 -0.158 0.000 1.032 118 I CB 1.242 39.203 38.000 -0.066 0.000 1.229 118 I HN 0.175 nan 8.210 nan 0.000 0.435 119 F N 1.899 121.828 119.950 -0.035 0.000 2.250 119 F HA -0.054 4.473 4.527 0.000 0.000 0.301 119 F C 2.443 178.231 175.800 -0.022 0.000 1.077 119 F CA 1.167 59.138 58.000 -0.049 0.000 1.348 119 F CB -0.080 38.875 39.000 -0.075 0.000 1.040 119 F HN 0.805 nan 8.300 nan 0.000 0.509 120 G N 0.062 108.973 108.800 0.185 0.000 2.559 120 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.216 120 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.216 120 G C 0.554 175.565 174.900 0.184 0.000 1.126 120 G CA 0.654 45.869 45.100 0.191 0.000 0.778 120 G HN 0.201 nan 8.290 nan 0.000 0.543 121 V N -2.634 117.291 119.914 0.018 0.000 2.567 121 V HA 0.601 4.721 4.120 -0.000 0.000 0.289 121 V C 0.970 176.895 176.094 -0.281 0.000 1.049 121 V CA -0.858 61.306 62.300 -0.226 0.000 0.969 121 V CB 1.773 33.280 31.823 -0.527 0.000 0.995 121 V HN 0.151 nan 8.190 nan 0.000 0.471 122 R N 1.159 121.467 120.500 -0.319 0.000 2.167 122 R HA 0.359 4.699 4.340 -0.000 0.000 0.201 122 R C -0.150 175.695 176.300 -0.760 0.000 1.024 122 R CA 0.397 56.241 56.100 -0.426 0.000 1.053 122 R CB 0.296 30.438 30.300 -0.264 0.000 0.987 122 R HN 0.935 nan 8.270 nan 0.000 0.493 123 H N -2.153 116.738 119.070 -0.298 0.000 3.046 123 H HA 0.307 4.863 4.556 -0.000 0.000 0.363 123 H C -1.543 173.559 175.328 -0.377 0.000 1.203 123 H CA -0.614 55.201 56.048 -0.389 0.000 1.169 123 H CB 1.942 31.463 29.762 -0.401 0.000 1.851 123 H HN -0.103 nan 8.280 nan 0.000 0.546 124 F N 1.663 121.450 119.950 -0.271 0.000 2.480 124 F HA 0.479 5.007 4.527 0.000 0.000 0.329 124 F C -0.893 174.707 175.800 -0.334 0.000 1.091 124 F CA -0.736 57.147 58.000 -0.195 0.000 0.972 124 F CB 1.513 40.460 39.000 -0.089 0.000 1.150 124 F HN 0.402 nan 8.300 nan 0.000 0.467 125 Y N 3.572 124.023 120.300 0.252 0.000 2.421 125 Y HA 0.445 4.995 4.550 -0.000 0.000 0.339 125 Y C -0.611 175.351 175.900 0.103 0.000 0.996 125 Y CA -1.043 57.150 58.100 0.156 0.000 1.046 125 Y CB 1.897 40.419 38.460 0.103 0.000 1.226 125 Y HN 0.212 nan 8.280 nan 0.000 0.445 126 I N 3.938 124.660 120.570 0.253 0.000 2.464 126 I HA 0.198 4.368 4.170 -0.000 0.000 0.277 126 I C -0.389 175.772 176.117 0.074 0.000 1.040 126 I CA -0.893 60.464 61.300 0.094 0.000 1.153 126 I CB 0.555 38.540 38.000 -0.026 0.000 1.274 126 I HN 0.783 nan 8.210 nan 0.000 0.469 127 N N 5.027 123.761 118.700 0.056 0.000 2.727 127 N HA -0.197 4.543 4.740 -0.000 0.000 0.251 127 N C 0.225 175.775 175.510 0.067 0.000 1.040 127 N CA 1.003 54.072 53.050 0.032 0.000 0.712 127 N CB -0.716 37.767 38.487 -0.006 0.000 0.912 127 N HN 0.658 nan 8.380 nan 0.000 0.545 128 D N -2.967 117.485 120.400 0.087 0.000 2.978 128 D HA -0.267 4.373 4.640 -0.000 0.000 0.205 128 D C 0.299 176.742 176.300 0.238 0.000 1.093 128 D CA 1.405 55.444 54.000 0.065 0.000 1.006 128 D CB -0.630 40.166 40.800 -0.007 0.000 1.116 128 D HN 0.721 nan 8.370 nan 0.000 0.419 129 R N 1.181 121.849 120.500 0.281 0.000 2.229 129 R HA 0.398 4.738 4.340 -0.000 0.000 0.328 129 R C -2.699 173.775 176.300 0.289 0.000 1.009 129 R CA -1.395 54.867 56.100 0.271 0.000 0.864 129 R CB 1.085 31.528 30.300 0.238 0.000 1.085 129 R HN -0.250 nan 8.270 nan 0.000 0.453 130 P HA -0.047 nan 4.420 nan 0.000 0.266 130 P C -1.160 176.161 177.300 0.034 0.000 1.215 130 P CA -0.019 63.057 63.100 -0.040 0.000 0.763 130 P CB 0.846 32.528 31.700 -0.029 0.000 0.806 131 V N 1.130 121.064 119.914 0.034 0.000 3.147 131 V HA 0.967 5.087 4.120 -0.000 0.000 0.306 131 V C -0.116 176.076 176.094 0.164 0.000 1.209 131 V CA -0.654 61.719 62.300 0.123 0.000 1.023 131 V CB 1.917 33.864 31.823 0.206 0.000 1.059 131 V HN 0.588 nan 8.190 nan 0.000 0.435 132 G N 0.175 109.071 108.800 0.160 0.000 3.217 132 G HA2 0.540 4.500 3.960 -0.000 0.000 0.213 132 G HA3 0.540 4.500 3.960 -0.000 0.000 0.213 132 G C 0.090 175.139 174.900 0.248 0.000 1.294 132 G CA 0.143 45.340 45.100 0.161 0.000 0.987 132 G HN 0.820 nan 8.290 nan 0.000 0.584 133 E N -0.796 119.489 120.200 0.142 0.000 2.085 133 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 133 E C 2.422 179.120 176.600 0.164 0.000 0.994 133 E CA 0.877 57.346 56.400 0.115 0.000 0.801 133 E CB -0.121 29.505 29.700 -0.123 0.000 0.743 133 E HN 0.344 nan 8.360 nan 0.000 0.453 134 L N 0.397 121.731 121.223 0.185 0.000 1.989 134 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 134 L C 2.345 179.367 176.870 0.253 0.000 1.071 134 L CA 1.894 56.928 54.840 0.323 0.000 0.749 134 L CB -0.553 41.668 42.059 0.270 0.000 0.890 134 L HN 0.210 nan 8.230 nan 0.000 0.431 135 G N -0.451 108.442 108.800 0.155 0.000 2.414 135 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.215 135 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.215 135 G C 1.543 176.514 174.900 0.119 0.000 1.188 135 G CA 0.864 45.997 45.100 0.054 0.000 0.783 135 G HN 0.354 nan 8.290 nan 0.000 0.537 136 L N 0.651 122.024 121.223 0.250 0.000 2.042 136 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 136 L C 2.724 179.786 176.870 0.320 0.000 1.076 136 L CA 1.145 56.185 54.840 0.332 0.000 0.749 136 L CB -0.445 41.776 42.059 0.270 0.000 0.893 136 L HN 0.173 nan 8.230 nan 0.000 0.432 137 N N 0.167 119.025 118.700 0.263 0.000 2.244 137 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 137 N C 1.827 177.517 175.510 0.300 0.000 1.016 137 N CA 1.399 54.558 53.050 0.181 0.000 0.866 137 N CB -0.305 38.164 38.487 -0.030 0.000 0.980 137 N HN 0.311 nan 8.380 nan 0.000 0.430 138 A N 0.223 123.235 122.820 0.319 0.000 1.898 138 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 138 A C 1.979 179.626 177.584 0.106 0.000 1.181 138 A CA 0.884 53.025 52.037 0.174 0.000 0.620 138 A CB -0.931 18.063 19.000 -0.010 0.000 0.819 138 A HN 0.347 nan 8.150 nan 0.000 0.442 139 Y N -0.504 119.879 120.300 0.137 0.000 2.224 139 Y HA -0.181 4.369 4.550 -0.000 0.000 0.289 139 Y C 2.542 178.497 175.900 0.091 0.000 1.146 139 Y CA 0.997 59.159 58.100 0.104 0.000 1.182 139 Y CB -0.009 38.515 38.460 0.107 0.000 0.983 139 Y HN 0.147 nan 8.280 nan 0.000 0.524 140 V N -0.513 119.535 119.914 0.222 0.000 2.427 140 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 140 V C 2.397 178.592 176.094 0.168 0.000 1.051 140 V CA 1.528 63.881 62.300 0.088 0.000 1.048 140 V CB -1.060 30.680 31.823 -0.139 0.000 0.666 140 V HN 0.463 nan 8.190 nan 0.000 0.456 141 A N 0.666 123.578 122.820 0.154 0.000 1.933 141 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 141 A C 2.419 180.097 177.584 0.157 0.000 1.175 141 A CA 1.824 53.943 52.037 0.137 0.000 0.628 141 A CB -1.129 17.925 19.000 0.090 0.000 0.814 141 A HN 0.514 nan 8.150 nan 0.000 0.444 142 G N -1.769 107.122 108.800 0.151 0.000 2.422 142 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 142 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 142 G C 1.506 176.460 174.900 0.091 0.000 1.146 142 G CA 1.195 46.370 45.100 0.125 0.000 0.769 142 G HN 0.593 nan 8.290 nan 0.000 0.547 143 Y N 0.487 120.764 120.300 -0.039 0.000 2.256 143 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 143 Y C 1.762 177.479 175.900 -0.306 0.000 1.155 143 Y CA 1.374 59.347 58.100 -0.212 0.000 1.203 143 Y CB -0.072 38.166 38.460 -0.370 0.000 0.980 143 Y HN 0.307 nan 8.280 nan 0.000 0.530 144 Y N 0.464 120.768 120.300 0.008 0.000 2.493 144 Y HA 0.123 4.673 4.550 -0.000 0.000 0.275 144 Y C 0.532 176.393 175.900 -0.065 0.000 1.183 144 Y CA 0.108 58.172 58.100 -0.059 0.000 1.258 144 Y CB 0.006 38.459 38.460 -0.011 0.000 1.108 144 Y HN 0.069 nan 8.280 nan 0.000 0.521 145 D N 0.234 120.655 120.400 0.035 0.000 2.870 145 D HA -0.153 4.487 4.640 -0.000 0.000 0.228 145 D C -0.875 175.450 176.300 0.043 0.000 1.147 145 D CA 0.518 54.528 54.000 0.016 0.000 0.757 145 D CB -1.086 39.705 40.800 -0.014 0.000 1.091 145 D HN 0.043 nan 8.370 nan 0.000 0.429 146 V N 1.534 121.489 119.914 0.068 0.000 2.398 146 V HA 0.392 4.512 4.120 -0.000 0.000 0.286 146 V C -1.715 174.382 176.094 0.005 0.000 1.026 146 V CA -1.133 61.195 62.300 0.046 0.000 0.868 146 V CB 1.996 33.851 31.823 0.055 0.000 0.982 146 V HN -0.054 nan 8.190 nan 0.000 0.443 147 P HA 0.274 nan 4.420 nan 0.000 0.286 147 P C -0.685 176.538 177.300 -0.128 0.000 1.261 147 P CA -0.362 62.699 63.100 -0.065 0.000 0.821 147 P CB 1.823 33.489 31.700 -0.057 0.000 1.013 148 V N 5.121 124.910 119.914 -0.208 0.000 2.338 148 V HA 0.038 4.158 4.120 -0.000 0.000 0.255 148 V C 1.939 177.864 176.094 -0.281 0.000 1.082 148 V CA 0.117 62.188 62.300 -0.382 0.000 0.951 148 V CB -0.212 31.256 31.823 -0.592 0.000 1.102 148 V HN 0.489 nan 8.190 nan 0.000 0.489 149 L N 3.439 124.531 121.223 -0.219 0.000 2.109 149 L HA 0.118 4.458 4.340 -0.000 0.000 0.207 149 L C 0.911 177.697 176.870 -0.139 0.000 1.086 149 L CA 1.476 56.228 54.840 -0.147 0.000 0.760 149 L CB -0.054 41.941 42.059 -0.107 0.000 0.910 149 L HN 0.542 nan 8.230 nan 0.000 0.437 150 M N -0.680 118.807 119.600 -0.189 0.000 2.520 150 M HA 0.518 4.998 4.480 -0.000 0.000 0.283 150 M C -2.078 174.095 176.300 -0.212 0.000 1.237 150 M CA -0.471 54.742 55.300 -0.145 0.000 0.885 150 M CB 3.054 35.608 32.600 -0.077 0.000 1.727 150 M HN -0.343 nan 8.290 nan 0.000 0.468 151 V N 2.654 122.481 119.914 -0.145 0.000 2.612 151 V HA 0.839 4.959 4.120 -0.000 0.000 0.301 151 V C -0.793 175.274 176.094 -0.045 0.000 1.059 151 V CA -0.645 61.576 62.300 -0.131 0.000 0.886 151 V CB 1.563 33.305 31.823 -0.135 0.000 1.007 151 V HN 0.933 nan 8.190 nan 0.000 0.426 152 A N 3.182 125.998 122.820 -0.007 0.000 2.355 152 A HA 1.076 5.396 4.320 -0.000 0.000 0.324 152 A C 0.304 177.937 177.584 0.081 0.000 1.117 152 A CA 0.160 52.214 52.037 0.029 0.000 0.785 152 A CB 1.971 20.989 19.000 0.029 0.000 1.254 152 A HN 1.678 nan 8.150 nan 0.000 0.453 153 G N 0.794 109.635 108.800 0.068 0.000 2.452 153 G HA2 0.410 4.370 3.960 -0.000 0.000 0.224 153 G HA3 0.410 4.370 3.960 -0.000 0.000 0.224 153 G C -1.271 173.662 174.900 0.055 0.000 1.208 153 G CA 0.082 45.235 45.100 0.089 0.000 0.946 153 G HN 1.026 nan 8.290 nan 0.000 0.481 154 D N 0.115 120.553 120.400 0.062 0.000 2.433 154 D HA 0.214 4.854 4.640 -0.000 0.000 0.255 154 D C 0.877 177.197 176.300 0.032 0.000 1.226 154 D CA 0.442 54.465 54.000 0.039 0.000 1.015 154 D CB 0.710 41.537 40.800 0.045 0.000 1.091 154 D HN 0.430 nan 8.370 nan 0.000 0.527 155 D N 0.088 120.500 120.400 0.019 0.000 2.178 155 D HA -0.211 4.429 4.640 -0.000 0.000 0.201 155 D C 1.464 177.776 176.300 0.021 0.000 0.980 155 D CA 0.753 54.761 54.000 0.013 0.000 0.842 155 D CB -0.072 40.731 40.800 0.005 0.000 0.948 155 D HN 0.151 nan 8.370 nan 0.000 0.472 156 R N 0.987 121.506 120.500 0.031 0.000 2.115 156 R HA 0.144 4.484 4.340 -0.000 0.000 0.226 156 R C 2.426 178.753 176.300 0.045 0.000 1.100 156 R CA 1.144 57.266 56.100 0.037 0.000 0.980 156 R CB -1.218 29.108 30.300 0.043 0.000 0.875 156 R HN 0.368 nan 8.270 nan 0.000 0.445 157 A N 1.105 123.960 122.820 0.058 0.000 1.929 157 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 157 A C 2.341 179.956 177.584 0.051 0.000 1.176 157 A CA 1.510 53.589 52.037 0.070 0.000 0.628 157 A CB -0.472 18.589 19.000 0.102 0.000 0.816 157 A HN 0.296 nan 8.150 nan 0.000 0.444 158 A N -0.075 122.766 122.820 0.035 0.000 1.877 158 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 158 A C 2.078 179.668 177.584 0.009 0.000 1.186 158 A CA 2.265 54.311 52.037 0.014 0.000 0.620 158 A CB -0.407 18.595 19.000 0.005 0.000 0.822 158 A HN 0.399 nan 8.150 nan 0.000 0.443 159 K N 0.219 120.626 120.400 0.013 0.000 2.057 159 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 159 K C 1.982 178.590 176.600 0.014 0.000 1.049 159 K CA 1.953 58.247 56.287 0.011 0.000 0.931 159 K CB -0.300 32.208 32.500 0.014 0.000 0.714 159 K HN 0.643 nan 8.250 nan 0.000 0.440 160 E N -0.666 119.548 120.200 0.024 0.000 2.077 160 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 160 E C 1.728 178.338 176.600 0.018 0.000 0.989 160 E CA 1.121 57.537 56.400 0.028 0.000 0.800 160 E CB -0.181 29.544 29.700 0.042 0.000 0.746 160 E HN 0.353 nan 8.360 nan 0.000 0.452 161 A N 1.947 124.775 122.820 0.014 0.000 1.858 161 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 161 A C 2.009 179.577 177.584 -0.026 0.000 1.190 161 A CA 1.856 53.887 52.037 -0.010 0.000 0.617 161 A CB -0.783 18.203 19.000 -0.024 0.000 0.827 161 A HN 0.559 nan 8.150 nan 0.000 0.443 162 E N 0.038 120.226 120.200 -0.019 0.000 2.268 162 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 162 E C 1.292 177.885 176.600 -0.013 0.000 0.995 162 E CA 1.216 57.605 56.400 -0.019 0.000 0.836 162 E CB -0.357 29.334 29.700 -0.014 0.000 0.763 162 E HN 0.764 nan 8.360 nan 0.000 0.491 163 E N 0.113 120.310 120.200 -0.005 0.000 2.481 163 E HA -0.017 4.333 4.350 -0.000 0.000 0.195 163 E C 1.513 178.112 176.600 -0.002 0.000 1.047 163 E CA 0.155 56.556 56.400 0.001 0.000 0.867 163 E CB 0.241 29.947 29.700 0.010 0.000 0.858 163 E HN 0.212 nan 8.360 nan 0.000 0.513 164 L N -0.259 120.953 121.223 -0.017 0.000 2.526 164 L HA 0.265 4.605 4.340 -0.000 0.000 0.210 164 L C 0.191 177.029 176.870 -0.053 0.000 1.048 164 L CA 0.611 55.430 54.840 -0.036 0.000 0.852 164 L CB 0.844 42.870 42.059 -0.055 0.000 1.128 164 L HN -0.144 nan 8.230 nan 0.000 0.482 165 I N 1.766 122.301 120.570 -0.058 0.000 2.359 165 I HA 0.338 4.508 4.170 -0.000 0.000 0.284 165 I C -2.243 173.848 176.117 -0.045 0.000 1.018 165 I CA -1.935 59.325 61.300 -0.066 0.000 1.173 165 I CB 1.220 39.158 38.000 -0.102 0.000 1.326 165 I HN -0.008 nan 8.210 nan 0.000 0.462 166 P HA 0.088 nan 4.420 nan 0.000 0.264 166 P C -0.042 177.247 177.300 -0.017 0.000 1.193 166 P CA 0.287 63.376 63.100 -0.018 0.000 0.763 166 P CB 0.285 31.979 31.700 -0.011 0.000 0.810 167 N N -1.276 117.421 118.700 -0.004 0.000 2.863 167 N HA -0.162 4.578 4.740 -0.000 0.000 0.245 167 N C 0.151 175.668 175.510 0.012 0.000 1.001 167 N CA 0.526 53.584 53.050 0.013 0.000 0.901 167 N CB -1.802 36.692 38.487 0.011 0.000 1.124 167 N HN 0.331 nan 8.380 nan 0.000 0.582 168 V N 1.588 121.492 119.914 -0.017 0.000 2.872 168 V HA 0.097 4.217 4.120 -0.000 0.000 0.307 168 V C 0.721 176.814 176.094 -0.002 0.000 1.072 168 V CA 0.597 62.875 62.300 -0.036 0.000 1.148 168 V CB 1.021 32.796 31.823 -0.079 0.000 0.954 168 V HN 0.278 nan 8.190 nan 0.000 0.490 169 T N 5.563 120.123 114.554 0.009 0.000 2.806 169 T HA 0.532 4.882 4.350 -0.000 0.000 0.290 169 T C -0.036 174.659 174.700 -0.009 0.000 0.966 169 T CA 0.068 62.196 62.100 0.047 0.000 1.060 169 T CB 0.899 69.848 68.868 0.135 0.000 0.927 169 T HN 1.058 nan 8.240 nan 0.000 0.485 170 T N -0.414 114.130 114.554 -0.016 0.000 2.908 170 T HA 0.791 5.141 4.350 -0.000 0.000 0.290 170 T C -0.817 173.868 174.700 -0.025 0.000 1.034 170 T CA -1.112 60.972 62.100 -0.026 0.000 1.010 170 T CB 1.858 70.712 68.868 -0.024 0.000 1.068 170 T HN 0.611 nan 8.240 nan 0.000 0.481 171 A N 1.537 124.346 122.820 -0.019 0.000 2.410 171 A HA 0.787 5.107 4.320 -0.000 0.000 0.289 171 A C 0.162 177.738 177.584 -0.013 0.000 1.200 171 A CA -0.811 51.213 52.037 -0.022 0.000 0.751 171 A CB 0.404 19.393 19.000 -0.019 0.000 1.161 171 A HN 1.441 nan 8.150 nan 0.000 0.459 172 A N 2.703 125.512 122.820 -0.018 0.000 2.666 172 A HA 0.463 4.783 4.320 -0.000 0.000 0.312 172 A C 1.145 178.718 177.584 -0.019 0.000 1.471 172 A CA 0.162 52.193 52.037 -0.011 0.000 1.134 172 A CB -0.635 18.358 19.000 -0.013 0.000 1.129 172 A HN 1.894 nan 8.150 nan 0.000 0.539 173 V N 0.223 120.128 119.914 -0.014 0.000 3.141 173 V HA 0.095 4.215 4.120 -0.000 0.000 0.265 173 V C 0.527 176.604 176.094 -0.027 0.000 1.126 173 V CA 1.491 63.775 62.300 -0.026 0.000 1.141 173 V CB -1.711 30.099 31.823 -0.022 0.000 0.743 173 V HN 0.836 nan 8.190 nan 0.000 0.492 174 K N -1.045 119.344 120.400 -0.018 0.000 2.575 174 K HA 0.539 4.859 4.320 -0.000 0.000 0.279 174 K C -1.503 175.089 176.600 -0.013 0.000 0.969 174 K CA -0.911 55.363 56.287 -0.022 0.000 0.868 174 K CB 1.405 33.887 32.500 -0.030 0.000 1.457 174 K HN 0.006 nan 8.250 nan 0.000 0.426 175 Q N 1.263 121.054 119.800 -0.015 0.000 2.293 175 Q HA 0.280 4.620 4.340 -0.000 0.000 0.261 175 Q C -0.732 175.264 176.000 -0.006 0.000 0.960 175 Q CA -0.534 55.264 55.803 -0.009 0.000 0.882 175 Q CB 2.061 30.792 28.738 -0.011 0.000 1.275 175 Q HN 0.645 nan 8.270 nan 0.000 0.445 176 T N 3.411 117.966 114.554 0.002 0.000 2.851 176 T HA 0.299 4.648 4.350 -0.000 0.000 0.298 176 T C 1.363 176.065 174.700 0.002 0.000 0.977 176 T CA 0.094 62.197 62.100 0.005 0.000 1.126 176 T CB 0.319 69.196 68.868 0.016 0.000 0.916 176 T HN 0.454 nan 8.240 nan 0.000 0.529 177 I N 1.666 122.235 120.570 -0.001 0.000 3.718 177 I HA 0.131 4.301 4.170 -0.000 0.000 0.297 177 I C 1.188 177.306 176.117 0.001 0.000 1.220 177 I CA 0.065 61.364 61.300 -0.001 0.000 1.381 177 I CB 0.504 38.501 38.000 -0.004 0.000 1.238 177 I HN 0.649 nan 8.210 nan 0.000 0.448 178 S N -0.621 115.080 115.700 0.001 0.000 2.688 178 S HA 0.353 4.823 4.470 -0.000 0.000 0.275 178 S C 0.308 174.911 174.600 0.004 0.000 1.175 178 S CA -0.773 57.428 58.200 0.002 0.000 0.818 178 S CB 1.775 64.975 63.200 -0.001 0.000 1.157 178 S HN 0.071 nan 8.310 nan 0.000 0.482 179 R N 0.395 120.897 120.500 0.003 0.000 2.285 179 R HA 0.061 4.401 4.340 -0.000 0.000 0.213 179 R C 0.780 177.083 176.300 0.005 0.000 1.068 179 R CA 1.476 57.580 56.100 0.006 0.000 1.004 179 R CB -0.220 30.079 30.300 -0.001 0.000 0.873 179 R HN 0.747 nan 8.270 nan 0.000 0.467 180 S N -1.815 113.886 115.700 0.001 0.000 2.901 180 S HA 0.578 5.048 4.470 -0.000 0.000 0.248 180 S C -0.494 174.108 174.600 0.003 0.000 1.021 180 S CA -0.333 57.870 58.200 0.005 0.000 1.090 180 S CB 1.380 64.583 63.200 0.005 0.000 1.039 180 S HN 0.219 nan 8.310 nan 0.000 0.514 181 A N 0.856 123.673 122.820 -0.004 0.000 2.540 181 A HA 0.818 5.138 4.320 -0.000 0.000 0.297 181 A C -0.721 176.853 177.584 -0.016 0.000 1.056 181 A CA -0.518 51.513 52.037 -0.010 0.000 0.700 181 A CB 1.333 20.331 19.000 -0.005 0.000 1.280 181 A HN 1.399 nan 8.150 nan 0.000 0.398 182 V N -1.117 118.781 119.914 -0.027 0.000 3.188 182 V HA 0.784 4.904 4.120 -0.000 0.000 0.305 182 V C -0.718 175.358 176.094 -0.031 0.000 1.232 182 V CA -0.978 61.305 62.300 -0.028 0.000 1.043 182 V CB 1.961 33.762 31.823 -0.037 0.000 1.068 182 V HN 1.067 nan 8.190 nan 0.000 0.439 183 K N 1.554 121.939 120.400 -0.026 0.000 2.293 183 K HA 0.701 5.020 4.320 -0.000 0.000 0.267 183 K C -0.586 175.996 176.600 -0.031 0.000 1.010 183 K CA -0.328 55.944 56.287 -0.025 0.000 0.875 183 K CB 1.042 33.531 32.500 -0.018 0.000 1.106 183 K HN 1.144 nan 8.250 nan 0.000 0.450 184 C N 2.613 121.890 119.300 -0.038 0.000 2.595 184 C HA 0.645 5.105 4.460 -0.000 0.000 0.338 184 C C 0.071 175.038 174.990 -0.038 0.000 1.219 184 C CA -1.395 57.598 59.018 -0.043 0.000 1.811 184 C CB -0.042 27.662 27.740 -0.061 0.000 2.313 184 C HN 0.719 nan 8.230 nan 0.000 0.499 185 L N 2.229 123.428 121.223 -0.040 0.000 2.399 185 L HA 0.486 4.826 4.340 -0.000 0.000 0.265 185 L C 1.026 177.873 176.870 -0.038 0.000 1.089 185 L CA -0.008 54.809 54.840 -0.040 0.000 0.802 185 L CB 1.091 43.121 42.059 -0.048 0.000 1.180 185 L HN 0.988 nan 8.230 nan 0.000 0.454 186 S N 0.568 116.248 115.700 -0.032 0.000 2.579 186 S HA 0.137 4.607 4.470 -0.000 0.000 0.275 186 S C -1.923 172.661 174.600 -0.026 0.000 1.345 186 S CA -0.962 57.225 58.200 -0.022 0.000 1.031 186 S CB 0.744 63.936 63.200 -0.013 0.000 0.892 186 S HN 0.424 nan 8.310 nan 0.000 0.529 187 P HA -0.140 nan 4.420 nan 0.000 0.217 187 P C 1.501 178.796 177.300 -0.009 0.000 1.151 187 P CA 2.068 65.177 63.100 0.016 0.000 0.849 187 P CB -0.182 31.553 31.700 0.059 0.000 0.787 188 A N -0.853 121.966 122.820 -0.001 0.000 1.929 188 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 188 A C 2.225 179.747 177.584 -0.103 0.000 1.176 188 A CA 1.422 53.447 52.037 -0.019 0.000 0.628 188 A CB -0.933 18.079 19.000 0.020 0.000 0.816 188 A HN 0.081 nan 8.150 nan 0.000 0.444 189 K N -0.082 120.269 120.400 -0.080 0.000 2.057 189 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 189 K C 2.402 178.923 176.600 -0.132 0.000 1.050 189 K CA 1.412 57.646 56.287 -0.088 0.000 0.935 189 K CB -0.171 32.294 32.500 -0.058 0.000 0.715 189 K HN 0.617 nan 8.250 nan 0.000 0.439 190 R N -0.137 120.276 120.500 -0.145 0.000 2.120 190 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 190 R C 2.043 178.160 176.300 -0.306 0.000 1.123 190 R CA 1.637 57.638 56.100 -0.165 0.000 0.975 190 R CB -0.794 29.434 30.300 -0.119 0.000 0.866 190 R HN 0.169 nan 8.270 nan 0.000 0.446 191 G N 1.501 109.980 108.800 -0.536 0.000 2.421 191 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 191 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 191 G C 1.524 176.079 174.900 -0.575 0.000 1.171 191 G CA 0.707 45.110 45.100 -1.162 0.000 0.775 191 G HN 0.324 nan 8.290 nan 0.000 0.543 192 R N -0.536 119.781 120.500 -0.305 0.000 2.070 192 R HA 0.001 4.341 4.340 -0.000 0.000 0.233 192 R C 2.484 178.714 176.300 -0.116 0.000 1.137 192 R CA 1.158 57.171 56.100 -0.145 0.000 0.945 192 R CB -0.742 29.504 30.300 -0.090 0.000 0.845 192 R HN 0.345 nan 8.270 nan 0.000 0.430 193 L N 1.465 122.614 121.223 -0.124 0.000 1.990 193 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 193 L C 2.030 178.855 176.870 -0.075 0.000 1.072 193 L CA 1.759 56.546 54.840 -0.089 0.000 0.755 193 L CB -0.528 41.479 42.059 -0.087 0.000 0.889 193 L HN 0.161 nan 8.230 nan 0.000 0.432 194 L N -1.446 119.715 121.223 -0.103 0.000 2.046 194 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 194 L C 2.343 179.205 176.870 -0.013 0.000 1.077 194 L CA 1.721 56.529 54.840 -0.053 0.000 0.747 194 L CB -1.067 40.958 42.059 -0.056 0.000 0.896 194 L HN 0.306 nan 8.230 nan 0.000 0.432 195 T N -0.531 114.009 114.554 -0.024 0.000 2.674 195 T HA -0.197 4.153 4.350 -0.000 0.000 0.265 195 T C 1.718 176.438 174.700 0.032 0.000 1.039 195 T CA 1.633 63.753 62.100 0.033 0.000 1.150 195 T CB -0.208 68.685 68.868 0.043 0.000 0.864 195 T HN 0.429 nan 8.240 nan 0.000 0.427 196 E N 0.869 121.076 120.200 0.013 0.000 2.031 196 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 196 E C 2.477 179.112 176.600 0.058 0.000 0.994 196 E CA 0.769 57.187 56.400 0.029 0.000 0.800 196 E CB -0.064 29.634 29.700 -0.003 0.000 0.752 196 E HN 0.234 nan 8.360 nan 0.000 0.447 197 K N 0.445 120.863 120.400 0.030 0.000 2.103 197 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 197 K C 2.276 178.928 176.600 0.087 0.000 1.048 197 K CA 1.297 57.617 56.287 0.055 0.000 0.930 197 K CB -0.614 31.891 32.500 0.009 0.000 0.716 197 K HN 0.144 nan 8.250 nan 0.000 0.444 198 T N 1.342 115.926 114.554 0.050 0.000 2.777 198 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 198 T C 1.985 176.708 174.700 0.038 0.000 1.040 198 T CA 1.363 63.483 62.100 0.032 0.000 1.141 198 T CB -0.178 68.701 68.868 0.019 0.000 0.868 198 T HN 0.324 nan 8.240 nan 0.000 0.444 199 A N 1.149 124.004 122.820 0.060 0.000 1.877 199 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 199 A C 2.022 179.643 177.584 0.062 0.000 1.186 199 A CA 1.421 53.490 52.037 0.054 0.000 0.620 199 A CB -1.055 17.986 19.000 0.068 0.000 0.822 199 A HN 0.476 nan 8.150 nan 0.000 0.443 200 F N 0.953 120.891 119.950 -0.020 0.000 2.134 200 F HA -0.083 4.444 4.527 0.000 0.000 0.299 200 F C 2.525 178.307 175.800 -0.030 0.000 1.097 200 F CA 1.207 59.193 58.000 -0.023 0.000 1.264 200 F CB -0.368 38.617 39.000 -0.024 0.000 1.001 200 F HN 0.252 nan 8.300 nan 0.000 0.479 201 A N 0.460 123.320 122.820 0.067 0.000 1.908 201 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 201 A C 2.278 179.787 177.584 -0.125 0.000 1.181 201 A CA 1.869 53.889 52.037 -0.029 0.000 0.627 201 A CB -1.181 17.827 19.000 0.014 0.000 0.818 201 A HN 0.493 nan 8.150 nan 0.000 0.445 202 L N -0.377 120.787 121.223 -0.098 0.000 2.141 202 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 202 L C 2.897 179.686 176.870 -0.134 0.000 1.094 202 L CA 1.602 56.383 54.840 -0.097 0.000 0.763 202 L CB -0.411 41.610 42.059 -0.064 0.000 0.908 202 L HN 0.733 nan 8.230 nan 0.000 0.437 203 Q N -1.280 118.406 119.800 -0.191 0.000 2.398 203 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 203 Q C 1.455 177.276 176.000 -0.298 0.000 0.932 203 Q CA 0.848 56.524 55.803 -0.210 0.000 0.916 203 Q CB -0.193 28.430 28.738 -0.192 0.000 1.024 203 Q HN 0.407 nan 8.270 nan 0.000 0.504 204 N N 1.282 119.717 118.700 -0.442 0.000 2.235 204 N HA 0.015 4.755 4.740 -0.000 0.000 0.209 204 N C 0.930 176.296 175.510 -0.239 0.000 1.122 204 N CA 0.024 52.804 53.050 -0.449 0.000 0.845 204 N CB 0.305 38.274 38.487 -0.864 0.000 1.004 204 N HN 0.372 nan 8.380 nan 0.000 0.499 205 K N -0.160 120.131 120.400 -0.182 0.000 2.160 205 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 205 K C 0.655 177.202 176.600 -0.089 0.000 1.047 205 K CA 1.741 57.958 56.287 -0.116 0.000 0.930 205 K CB -0.176 32.268 32.500 -0.093 0.000 0.720 205 K HN -0.029 nan 8.250 nan 0.000 0.450 206 D N 1.170 121.518 120.400 -0.088 0.000 2.263 206 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 206 D C 1.215 177.482 176.300 -0.055 0.000 0.971 206 D CA 1.111 55.072 54.000 -0.064 0.000 0.867 206 D CB 0.091 40.855 40.800 -0.060 0.000 0.929 206 D HN 0.343 nan 8.370 nan 0.000 0.492 207 K N -0.105 120.257 120.400 -0.062 0.000 2.487 207 K HA 0.099 4.419 4.320 -0.000 0.000 0.192 207 K C -0.313 176.266 176.600 -0.036 0.000 1.027 207 K CA 0.135 56.397 56.287 -0.042 0.000 1.054 207 K CB 0.890 33.370 32.500 -0.033 0.000 0.824 207 K HN 0.022 nan 8.250 nan 0.000 0.510 208 V N 1.923 121.809 119.914 -0.047 0.000 2.459 208 V HA 0.226 4.346 4.120 -0.000 0.000 0.295 208 V C -0.174 175.894 176.094 -0.044 0.000 1.029 208 V CA -0.864 61.407 62.300 -0.048 0.000 0.874 208 V CB 1.625 33.409 31.823 -0.064 0.000 0.985 208 V HN 0.041 nan 8.190 nan 0.000 0.438 209 K N 4.299 124.676 120.400 -0.038 0.000 2.208 209 K HA 0.561 4.880 4.320 -0.000 0.000 0.247 209 K C -2.671 173.911 176.600 -0.030 0.000 0.953 209 K CA -1.847 54.423 56.287 -0.028 0.000 0.837 209 K CB 1.928 34.417 32.500 -0.017 0.000 1.131 209 K HN 0.379 nan 8.250 nan 0.000 0.431 210 P HA -0.006 nan 4.420 nan 0.000 0.268 210 P C -0.621 176.685 177.300 0.011 0.000 1.205 210 P CA -0.119 62.977 63.100 -0.007 0.000 0.771 210 P CB 0.461 32.165 31.700 0.007 0.000 0.858 211 L N 3.687 124.918 121.223 0.014 0.000 2.395 211 L HA 0.087 4.426 4.340 -0.000 0.000 0.268 211 L C -0.144 176.836 176.870 0.183 0.000 1.223 211 L CA -0.053 54.810 54.840 0.039 0.000 1.093 211 L CB -0.702 41.297 42.059 -0.100 0.000 1.349 211 L HN 0.407 nan 8.230 nan 0.000 0.427 212 T N 5.107 119.749 114.554 0.147 0.000 2.831 212 T HA 0.130 4.480 4.350 -0.000 0.000 0.291 212 T C -2.049 172.776 174.700 0.209 0.000 0.981 212 T CA -0.546 61.639 62.100 0.142 0.000 1.174 212 T CB 0.371 69.278 68.868 0.064 0.000 0.929 212 T HN 0.463 nan 8.240 nan 0.000 0.532 213 P HA 0.448 nan 4.420 nan 0.000 0.283 213 P C -2.752 174.511 177.300 -0.062 0.000 1.271 213 P CA -2.133 60.929 63.100 -0.063 0.000 0.841 213 P CB 0.241 31.890 31.700 -0.085 0.000 1.122 214 P HA 0.057 nan 4.420 nan 0.000 0.269 214 P C 0.568 177.848 177.300 -0.034 0.000 1.217 214 P CA 0.178 63.238 63.100 -0.067 0.000 0.783 214 P CB 0.243 31.890 31.700 -0.088 0.000 0.898 215 D N 0.764 121.154 120.400 -0.017 0.000 2.084 215 D HA -0.098 4.542 4.640 -0.000 0.000 0.194 215 D C 0.531 176.831 176.300 0.000 0.000 0.990 215 D CA 1.525 55.526 54.000 0.001 0.000 0.826 215 D CB -0.015 40.782 40.800 -0.005 0.000 0.971 215 D HN 0.326 nan 8.370 nan 0.000 0.453 216 R N 0.796 121.283 120.500 -0.021 0.000 2.724 216 R HA 0.250 4.589 4.340 -0.000 0.000 0.284 216 R C -2.422 173.849 176.300 -0.049 0.000 1.481 216 R CA -1.309 54.771 56.100 -0.033 0.000 1.652 216 R CB 1.740 32.016 30.300 -0.041 0.000 1.175 216 R HN 0.146 nan 8.270 nan 0.000 0.613 217 P HA -0.025 nan 4.420 nan 0.000 0.266 217 P C -0.204 177.071 177.300 -0.043 0.000 1.195 217 P CA 0.034 63.099 63.100 -0.059 0.000 0.768 217 P CB 1.295 32.945 31.700 -0.083 0.000 0.838 218 V N 4.725 124.621 119.914 -0.030 0.000 2.347 218 V HA 0.137 4.257 4.120 -0.000 0.000 0.280 218 V C 0.510 176.633 176.094 0.049 0.000 1.021 218 V CA -0.706 61.587 62.300 -0.012 0.000 0.847 218 V CB 0.956 32.768 31.823 -0.019 0.000 0.990 218 V HN 0.430 nan 8.190 nan 0.000 0.444 219 L N 5.608 126.892 121.223 0.102 0.000 2.305 219 L HA 0.603 4.943 4.340 -0.000 0.000 0.281 219 L C 0.195 177.166 176.870 0.169 0.000 1.085 219 L CA 0.976 55.898 54.840 0.137 0.000 0.813 219 L CB 1.423 43.581 42.059 0.165 0.000 1.157 219 L HN 0.628 nan 8.230 nan 0.000 0.436 220 S N 5.911 121.736 115.700 0.209 0.000 2.532 220 S HA 0.710 5.180 4.470 -0.000 0.000 0.299 220 S C -0.685 174.103 174.600 0.313 0.000 1.105 220 S CA -0.427 57.923 58.200 0.249 0.000 1.018 220 S CB 1.150 64.489 63.200 0.231 0.000 1.021 220 S HN 0.520 nan 8.310 nan 0.000 0.483 221 I N 2.330 123.018 120.570 0.198 0.000 2.447 221 I HA 0.360 4.530 4.170 -0.000 0.000 0.287 221 I C -0.188 175.827 176.117 -0.171 0.000 1.023 221 I CA -0.423 60.887 61.300 0.016 0.000 1.083 221 I CB 1.872 39.757 38.000 -0.193 0.000 1.245 221 I HN 0.533 nan 8.210 nan 0.000 0.434 222 E N 6.423 126.558 120.200 -0.108 0.000 2.146 222 E HA 0.450 4.800 4.350 -0.000 0.000 0.282 222 E C -1.343 175.111 176.600 -0.243 0.000 0.989 222 E CA -0.517 55.870 56.400 -0.023 0.000 0.799 222 E CB 0.977 30.809 29.700 0.221 0.000 1.088 222 E HN 0.324 nan 8.360 nan 0.000 0.397 223 F N 1.789 121.798 119.950 0.098 0.000 2.408 223 F HA 0.378 4.905 4.527 -0.000 0.000 0.325 223 F C 1.403 177.236 175.800 0.056 0.000 1.082 223 F CA -0.368 57.666 58.000 0.057 0.000 1.032 223 F CB 1.107 40.141 39.000 0.056 0.000 1.259 223 F HN 0.634 nan 8.300 nan 0.000 0.503 224 A N 1.122 124.088 122.820 0.243 0.000 1.902 224 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 224 A C 0.637 178.316 177.584 0.159 0.000 1.181 224 A CA 1.433 53.557 52.037 0.145 0.000 0.623 224 A CB -0.812 18.249 19.000 0.101 0.000 0.818 224 A HN 0.802 nan 8.150 nan 0.000 0.443 225 N N -3.935 114.878 118.700 0.188 0.000 2.509 225 N HA 0.255 4.995 4.740 -0.000 0.000 0.280 225 N C 0.232 175.875 175.510 0.221 0.000 1.306 225 N CA -0.538 52.625 53.050 0.189 0.000 0.782 225 N CB 0.788 39.366 38.487 0.151 0.000 1.493 225 N HN 0.010 nan 8.380 nan 0.000 0.498 226 Y N 0.731 121.098 120.300 0.112 0.000 2.293 226 Y HA 0.065 4.615 4.550 0.000 0.000 0.291 226 Y C 2.310 178.253 175.900 0.073 0.000 1.137 226 Y CA 2.077 60.235 58.100 0.098 0.000 1.202 226 Y CB -0.511 37.996 38.460 0.080 0.000 0.990 226 Y HN 0.827 nan 8.280 nan 0.000 0.537 227 G N -0.504 108.403 108.800 0.179 0.000 2.440 227 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 227 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 227 G C 1.405 176.340 174.900 0.058 0.000 1.154 227 G CA 1.044 46.219 45.100 0.127 0.000 0.767 227 G HN 0.477 nan 8.290 nan 0.000 0.552 228 Q N 0.201 119.989 119.800 -0.020 0.000 2.167 228 Q HA 0.135 4.475 4.340 -0.000 0.000 0.202 228 Q C 2.933 178.565 176.000 -0.613 0.000 0.970 228 Q CA 1.065 56.715 55.803 -0.254 0.000 0.855 228 Q CB -0.213 28.366 28.738 -0.266 0.000 0.911 228 Q HN 0.480 nan 8.270 nan 0.000 0.438 229 A N 1.449 124.005 122.820 -0.439 0.000 1.898 229 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 229 A C 1.845 179.230 177.584 -0.333 0.000 1.181 229 A CA 1.393 53.205 52.037 -0.375 0.000 0.620 229 A CB -0.344 18.505 19.000 -0.251 0.000 0.819 229 A HN 0.321 nan 8.150 nan 0.000 0.442 230 E N -1.321 118.663 120.200 -0.360 0.000 2.085 230 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 230 E C 1.801 178.301 176.600 -0.167 0.000 0.994 230 E CA 1.360 57.603 56.400 -0.262 0.000 0.801 230 E CB -0.264 29.302 29.700 -0.223 0.000 0.743 230 E HN 0.833 nan 8.360 nan 0.000 0.453 231 W N 0.924 122.088 121.300 -0.227 0.000 2.333 231 W HA -0.219 4.441 4.660 -0.000 0.000 0.316 231 W C 2.698 179.105 176.519 -0.186 0.000 1.215 231 W CA 1.443 58.675 57.345 -0.188 0.000 1.278 231 W CB -0.307 29.030 29.460 -0.205 0.000 1.154 231 W HN 0.083 nan 8.180 nan 0.000 0.486 232 A N -0.120 122.695 122.820 -0.009 0.000 1.933 232 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 232 A C 1.661 179.261 177.584 0.028 0.000 1.175 232 A CA 1.974 54.003 52.037 -0.013 0.000 0.628 232 A CB -1.081 17.885 19.000 -0.055 0.000 0.814 232 A HN 0.371 nan 8.150 nan 0.000 0.444 233 N N -0.648 118.048 118.700 -0.007 0.000 2.609 233 N HA -0.040 4.700 4.740 -0.000 0.000 0.190 233 N C 1.031 176.543 175.510 0.003 0.000 1.157 233 N CA 0.380 53.435 53.050 0.008 0.000 0.918 233 N CB -0.323 38.145 38.487 -0.030 0.000 0.978 233 N HN 0.284 nan 8.380 nan 0.000 0.448 234 L N 0.034 121.258 121.223 0.001 0.000 2.270 234 L HA 0.228 4.568 4.340 -0.000 0.000 0.210 234 L C 0.961 177.843 176.870 0.020 0.000 1.104 234 L CA 0.597 55.434 54.840 -0.005 0.000 0.804 234 L CB -0.535 41.522 42.059 -0.003 0.000 0.937 234 L HN 0.331 nan 8.230 nan 0.000 0.450 235 M N 1.141 120.758 119.600 0.029 0.000 2.238 235 M HA 0.156 4.636 4.480 -0.000 0.000 0.350 235 M C -1.984 174.346 176.300 0.050 0.000 1.321 235 M CA -1.548 53.762 55.300 0.018 0.000 1.097 235 M CB 0.780 33.363 32.600 -0.029 0.000 1.713 235 M HN -0.153 nan 8.290 nan 0.000 0.455 236 P HA 0.102 nan 4.420 nan 0.000 0.266 236 P C 0.247 177.656 177.300 0.181 0.000 1.195 236 P CA 0.907 64.061 63.100 0.090 0.000 0.768 236 P CB 0.525 32.268 31.700 0.071 0.000 0.838 237 G N 0.973 109.879 108.800 0.177 0.000 2.176 237 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.253 237 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.253 237 G C 0.301 175.379 174.900 0.297 0.000 0.979 237 G CA 0.329 45.570 45.100 0.235 0.000 0.641 237 G HN 0.830 nan 8.290 nan 0.000 0.530 238 T N -2.352 112.350 114.554 0.247 0.000 2.952 238 T HA 0.760 5.110 4.350 -0.000 0.000 0.286 238 T C -0.498 174.279 174.700 0.128 0.000 1.024 238 T CA 0.107 62.341 62.100 0.225 0.000 1.029 238 T CB 2.997 71.975 68.868 0.184 0.000 1.094 238 T HN 0.704 nan 8.240 nan 0.000 0.515 239 E N 0.638 120.909 120.200 0.119 0.000 2.363 239 E HA 0.427 4.777 4.350 -0.000 0.000 0.281 239 E C -1.520 175.134 176.600 0.091 0.000 0.953 239 E CA -0.821 55.629 56.400 0.084 0.000 0.778 239 E CB 2.061 31.799 29.700 0.064 0.000 1.220 239 E HN 0.724 nan 8.360 nan 0.000 0.431 240 I N 3.143 123.760 120.570 0.078 0.000 2.365 240 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 240 I C 0.045 176.221 176.117 0.098 0.000 1.004 240 I CA -0.731 60.622 61.300 0.089 0.000 1.311 240 I CB 1.169 39.208 38.000 0.065 0.000 1.401 240 I HN 0.332 nan 8.210 nan 0.000 0.491 241 K N 5.501 125.963 120.400 0.103 0.000 2.338 241 K HA 0.112 4.432 4.320 -0.000 0.000 0.290 241 K C -0.037 176.628 176.600 0.108 0.000 1.069 241 K CA -0.214 56.124 56.287 0.086 0.000 0.941 241 K CB 0.168 32.708 32.500 0.068 0.000 1.023 241 K HN 0.668 nan 8.250 nan 0.000 0.477 242 T N 1.575 116.186 114.554 0.094 0.000 2.923 242 T HA 0.163 4.513 4.350 -0.000 0.000 0.304 242 T C 1.193 175.947 174.700 0.091 0.000 1.044 242 T CA 0.218 62.378 62.100 0.099 0.000 1.141 242 T CB 0.464 69.371 68.868 0.065 0.000 1.023 242 T HN 0.883 nan 8.240 nan 0.000 0.533 243 G N 1.679 110.538 108.800 0.098 0.000 2.159 243 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.256 243 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.256 243 G C 0.281 175.246 174.900 0.109 0.000 0.977 243 G CA 0.801 45.948 45.100 0.078 0.000 0.652 243 G HN 1.898 nan 8.290 nan 0.000 0.531 244 T N -4.210 110.443 114.554 0.166 0.000 2.696 244 T HA 0.702 5.052 4.350 -0.000 0.000 0.291 244 T C 0.645 175.509 174.700 0.274 0.000 1.095 244 T CA 0.869 63.080 62.100 0.184 0.000 1.026 244 T CB 1.602 70.554 68.868 0.140 0.000 1.390 244 T HN 1.115 nan 8.240 nan 0.000 0.513 245 T N -1.320 113.383 114.554 0.249 0.000 3.266 245 T HA 0.371 4.721 4.350 -0.000 0.000 0.278 245 T C 0.006 174.867 174.700 0.269 0.000 1.010 245 T CA -0.400 61.859 62.100 0.265 0.000 0.909 245 T CB -0.516 68.521 68.868 0.283 0.000 1.122 245 T HN 0.663 nan 8.240 nan 0.000 0.536 246 T N 2.085 116.768 114.554 0.215 0.000 2.829 246 T HA 0.621 4.971 4.350 -0.000 0.000 0.282 246 T C -0.333 174.487 174.700 0.200 0.000 0.990 246 T CA -0.498 61.722 62.100 0.200 0.000 1.028 246 T CB 1.774 70.730 68.868 0.147 0.000 0.951 246 T HN 0.168 nan 8.240 nan 0.000 0.460 247 V N 3.892 123.955 119.914 0.248 0.000 2.495 247 V HA 0.434 4.554 4.120 -0.000 0.000 0.298 247 V C -0.213 176.005 176.094 0.207 0.000 1.031 247 V CA -0.920 61.520 62.300 0.233 0.000 0.871 247 V CB 1.749 33.765 31.823 0.322 0.000 0.988 247 V HN 0.826 nan 8.190 nan 0.000 0.432 248 Q N 3.149 123.052 119.800 0.172 0.000 2.301 248 Q HA 0.688 5.028 4.340 -0.000 0.000 0.267 248 Q C -1.544 174.593 176.000 0.227 0.000 1.035 248 Q CA -0.652 55.250 55.803 0.165 0.000 0.856 248 Q CB 3.165 31.959 28.738 0.093 0.000 1.337 248 Q HN 0.667 nan 8.270 nan 0.000 0.450 249 F N 1.663 121.638 119.950 0.043 0.000 2.653 249 F HA 0.199 4.726 4.527 -0.000 0.000 0.327 249 F C -1.178 174.631 175.800 0.014 0.000 1.195 249 F CA -0.705 57.312 58.000 0.028 0.000 0.993 249 F CB 1.708 40.724 39.000 0.027 0.000 1.259 249 F HN 0.398 nan 8.300 nan 0.000 0.478 250 Q N 5.060 124.458 119.800 -0.670 0.000 2.307 250 Q HA 0.681 5.021 4.340 -0.000 0.000 0.259 250 Q C -1.073 174.416 176.000 -0.853 0.000 0.998 250 Q CA -0.048 55.438 55.803 -0.528 0.000 0.923 250 Q CB 1.179 29.720 28.738 -0.328 0.000 1.196 250 Q HN 0.764 nan 8.270 nan 0.000 0.416 251 A N 4.416 126.975 122.820 -0.434 0.000 2.281 251 A HA 0.430 4.750 4.320 -0.000 0.000 0.329 251 A C 0.152 177.682 177.584 -0.091 0.000 1.122 251 A CA -0.588 51.337 52.037 -0.187 0.000 0.850 251 A CB 0.914 19.995 19.000 0.135 0.000 1.207 251 A HN 0.912 nan 8.150 nan 0.000 0.495 252 K N 0.012 120.404 120.400 -0.014 0.000 2.167 252 K HA 0.039 4.358 4.320 -0.000 0.000 0.203 252 K C -0.240 176.368 176.600 0.013 0.000 1.052 252 K CA 1.406 57.690 56.287 -0.004 0.000 0.956 252 K CB 0.035 32.548 32.500 0.022 0.000 0.735 252 K HN 0.901 nan 8.250 nan 0.000 0.451 253 D N -1.639 118.772 120.400 0.018 0.000 2.692 253 D HA -0.014 4.626 4.640 -0.000 0.000 0.290 253 D C 0.391 176.671 176.300 -0.034 0.000 1.281 253 D CA -0.597 53.407 54.000 0.007 0.000 0.804 253 D CB 0.685 41.492 40.800 0.012 0.000 1.331 253 D HN -0.267 nan 8.370 nan 0.000 0.432 254 M N 0.335 119.887 119.600 -0.081 0.000 2.149 254 M HA 0.003 4.483 4.480 -0.000 0.000 0.261 254 M C 1.809 178.058 176.300 -0.085 0.000 1.064 254 M CA 1.553 56.808 55.300 -0.076 0.000 1.102 254 M CB -0.703 31.871 32.600 -0.044 0.000 1.369 254 M HN 0.493 nan 8.290 nan 0.000 0.408 255 L N -1.026 120.018 121.223 -0.297 0.000 2.046 255 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 255 L C 2.432 179.404 176.870 0.169 0.000 1.077 255 L CA 1.705 56.507 54.840 -0.063 0.000 0.747 255 L CB -1.004 40.900 42.059 -0.258 0.000 0.896 255 L HN 0.424 nan 8.230 nan 0.000 0.432 256 E N 0.316 120.568 120.200 0.086 0.000 2.152 256 E HA -0.178 4.171 4.350 -0.000 0.000 0.192 256 E C 2.226 178.923 176.600 0.161 0.000 0.983 256 E CA 0.939 57.420 56.400 0.134 0.000 0.818 256 E CB 0.114 29.912 29.700 0.164 0.000 0.758 256 E HN 0.447 nan 8.360 nan 0.000 0.467 257 A N 0.266 123.187 122.820 0.168 0.000 1.933 257 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 257 A C 1.954 179.578 177.584 0.067 0.000 1.175 257 A CA 1.208 53.343 52.037 0.164 0.000 0.628 257 A CB -0.751 18.319 19.000 0.116 0.000 0.814 257 A HN 0.479 nan 8.150 nan 0.000 0.444 258 Y N 0.419 120.719 120.300 -0.000 0.000 2.163 258 Y HA -0.216 4.334 4.550 -0.000 0.000 0.288 258 Y C 2.611 178.462 175.900 -0.082 0.000 1.136 258 Y CA 2.289 60.379 58.100 -0.017 0.000 1.147 258 Y CB -0.323 38.204 38.460 0.112 0.000 0.987 258 Y HN 0.407 nan 8.280 nan 0.000 0.509 259 Q N -0.650 119.157 119.800 0.011 0.000 2.170 259 Q HA -0.171 4.169 4.340 -0.000 0.000 0.203 259 Q C 2.426 178.283 176.000 -0.239 0.000 0.976 259 Q CA 1.106 56.814 55.803 -0.159 0.000 0.858 259 Q CB -0.297 28.341 28.738 -0.167 0.000 0.907 259 Q HN 0.598 nan 8.270 nan 0.000 0.433 260 A N 1.117 123.776 122.820 -0.269 0.000 1.933 260 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 260 A C 2.013 179.402 177.584 -0.325 0.000 1.175 260 A CA 1.176 52.943 52.037 -0.450 0.000 0.628 260 A CB -0.494 18.027 19.000 -0.799 0.000 0.814 260 A HN 0.340 nan 8.150 nan 0.000 0.444 261 M N -0.035 119.376 119.600 -0.315 0.000 2.086 261 M HA -0.093 4.386 4.480 -0.000 0.000 0.261 261 M C 1.960 178.100 176.300 -0.266 0.000 1.067 261 M CA 1.717 56.813 55.300 -0.341 0.000 1.116 261 M CB -0.858 31.383 32.600 -0.599 0.000 1.348 261 M HN 0.432 nan 8.290 nan 0.000 0.407 262 L N -0.424 120.605 121.223 -0.324 0.000 2.012 262 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 262 L C 2.475 179.254 176.870 -0.152 0.000 1.073 262 L CA 1.205 55.905 54.840 -0.233 0.000 0.748 262 L CB -0.999 40.918 42.059 -0.238 0.000 0.891 262 L HN 0.133 nan 8.230 nan 0.000 0.431 263 V N -0.483 119.334 119.914 -0.161 0.000 2.270 263 V HA -0.310 3.810 4.120 -0.000 0.000 0.245 263 V C 2.478 178.525 176.094 -0.079 0.000 1.043 263 V CA 1.930 64.155 62.300 -0.124 0.000 1.014 263 V CB -0.399 31.336 31.823 -0.147 0.000 0.645 263 V HN 0.373 nan 8.190 nan 0.000 0.447 264 M N 0.569 120.133 119.600 -0.060 0.000 2.108 264 M HA -0.182 4.297 4.480 -0.000 0.000 0.261 264 M C 2.365 178.739 176.300 0.124 0.000 1.066 264 M CA 2.426 57.757 55.300 0.051 0.000 1.107 264 M CB -0.764 31.915 32.600 0.133 0.000 1.356 264 M HN 0.672 nan 8.290 nan 0.000 0.406 265 T N -2.386 112.247 114.554 0.131 0.000 2.857 265 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 265 T C 1.545 176.248 174.700 0.006 0.000 1.048 265 T CA 1.414 63.617 62.100 0.171 0.000 1.139 265 T CB -0.314 68.653 68.868 0.165 0.000 0.874 265 T HN 0.258 nan 8.240 nan 0.000 0.455 266 E N 1.425 121.591 120.200 -0.057 0.000 2.077 266 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 266 E C 2.009 178.489 176.600 -0.199 0.000 0.989 266 E CA 1.019 57.346 56.400 -0.121 0.000 0.800 266 E CB -0.693 28.938 29.700 -0.114 0.000 0.746 266 E HN 0.603 nan 8.360 nan 0.000 0.452 267 L N -0.356 120.764 121.223 -0.171 0.000 2.056 267 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 267 L C 2.487 179.085 176.870 -0.453 0.000 1.078 267 L CA 1.058 55.743 54.840 -0.257 0.000 0.749 267 L CB -0.549 41.514 42.059 0.006 0.000 0.901 267 L HN 0.193 nan 8.230 nan 0.000 0.433 268 A N -0.634 122.016 122.820 -0.284 0.000 1.972 268 A HA -0.212 4.107 4.320 -0.000 0.000 0.219 268 A C 2.313 179.710 177.584 -0.312 0.000 1.169 268 A CA 1.330 53.166 52.037 -0.334 0.000 0.635 268 A CB -0.420 18.383 19.000 -0.328 0.000 0.810 268 A HN 0.284 nan 8.150 nan 0.000 0.446 269 M N -0.514 118.925 119.600 -0.268 0.000 2.346 269 M HA -0.091 4.389 4.480 -0.000 0.000 0.263 269 M C 1.617 177.727 176.300 -0.316 0.000 1.064 269 M CA 1.120 56.285 55.300 -0.225 0.000 1.083 269 M CB -0.807 31.680 32.600 -0.190 0.000 1.399 269 M HN 0.303 nan 8.290 nan 0.000 0.435 270 R N -0.605 119.542 120.500 -0.589 0.000 2.276 270 R HA 0.078 4.418 4.340 -0.000 0.000 0.203 270 R C 0.308 176.332 176.300 -0.459 0.000 1.017 270 R CA 0.194 55.894 56.100 -0.667 0.000 1.010 270 R CB -1.323 28.233 30.300 -1.240 0.000 0.900 270 R HN 0.282 nan 8.270 nan 0.000 0.469 271 T N 2.300 116.617 114.554 -0.394 0.000 2.866 271 T HA 0.030 4.380 4.350 -0.000 0.000 0.293 271 T C 0.808 175.559 174.700 0.085 0.000 1.005 271 T CA 0.262 62.377 62.100 0.026 0.000 1.162 271 T CB 0.564 69.476 68.868 0.073 0.000 0.968 271 T HN 0.278 nan 8.240 nan 0.000 0.530 272 S N 2.443 118.257 115.700 0.190 0.000 2.745 272 S HA 0.648 5.118 4.470 -0.000 0.000 0.292 272 S C 0.024 174.786 174.600 0.270 0.000 1.133 272 S CA -0.928 57.379 58.200 0.180 0.000 0.998 272 S CB 0.342 63.650 63.200 0.179 0.000 1.087 272 S HN 0.795 nan 8.310 nan 0.000 0.551 273 F N 0.175 120.152 119.950 0.046 0.000 2.905 273 F HA -0.176 4.351 4.527 -0.000 0.000 0.311 273 F C -0.054 175.769 175.800 0.039 0.000 1.005 273 F CA 0.408 58.431 58.000 0.039 0.000 1.029 273 F CB -1.571 37.456 39.000 0.045 0.000 1.151 273 F HN 1.240 nan 8.300 nan 0.000 0.805 274 C N 0.000 119.248 119.300 -0.086 0.000 2.653 274 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 274 C CA 0.000 58.944 59.018 -0.124 0.000 1.963 274 C CB 0.000 27.728 27.740 -0.020 0.000 2.134 274 C HN 0.000 nan 8.230 nan 0.000 0.568