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 3b63_1_E DATA FIRST_RESID 1 DATA SEQUENCE TALVCDNGSG LVKAGFAGDD APRAVFPSIV GRPRHQGVMV GMGQKDSYVG DATA SEQUENCE DEAQSKRGIL TLKYPIEHGI ITNWDDMEKI WHHTFYNELR VAPEEHPTLL DATA SEQUENCE TEAPLNPKAN REKMTQIMFE TFNVPAMYVA IQAVLSLYAS GRTTGIVLDS DATA SEQUENCE GDGVTHNVPI YEGYALPHAI MRLDLAGRDL TDYLMKILTE RGYSFVTTAE DATA SEQUENCE REIVRDIKEK LCYVALDFEN EMATAASSSS LEKSYELPDG QVITIGNERF DATA SEQUENCE RCPETLFQPS FIGMESAGIH ETTYNSIMKC DIDIRKDLYA NNVMSGGTTM DATA SEQUENCE YPGIADRMQK EITALAPSTM KIKIIAPPER KYSVWIGGSI LASLSTFQQM DATA SEQUENCE WITKQEYDEA GPSIV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.932 174.700 0.387 0.000 1.109 1 T CA 0.000 62.263 62.100 0.272 0.000 1.349 1 T CB 0.000 69.017 68.868 0.249 0.000 0.612 2 A N -0.156 122.866 122.820 0.336 0.000 2.309 2 A HA 0.930 5.250 4.320 -0.000 0.000 0.317 2 A C -0.970 176.749 177.584 0.226 0.000 1.134 2 A CA -1.043 51.120 52.037 0.211 0.000 0.866 2 A CB 0.809 19.907 19.000 0.164 0.000 1.329 2 A HN 0.835 nan 8.150 nan 0.000 0.477 3 L N -0.069 121.191 121.223 0.063 0.000 2.333 3 L HA 0.742 5.082 4.340 -0.000 0.000 0.269 3 L C -1.013 175.891 176.870 0.057 0.000 1.010 3 L CA -0.943 53.858 54.840 -0.064 0.000 0.818 3 L CB 1.997 43.956 42.059 -0.167 0.000 1.306 3 L HN 0.412 nan 8.230 nan 0.000 0.430 4 V N 0.613 120.574 119.914 0.079 0.000 2.760 4 V HA 0.432 4.552 4.120 -0.000 0.000 0.309 4 V C -1.138 175.110 176.094 0.258 0.000 1.077 4 V CA -0.647 61.693 62.300 0.066 0.000 0.910 4 V CB 2.188 33.834 31.823 -0.295 0.000 1.008 4 V HN 0.895 nan 8.190 nan 0.000 0.424 5 C N 3.335 122.735 119.300 0.168 0.000 2.505 5 C HA 0.611 5.071 4.460 -0.000 0.000 0.342 5 C C -0.797 174.305 174.990 0.187 0.000 1.121 5 C CA -0.541 58.592 59.018 0.192 0.000 1.306 5 C CB 0.570 28.324 27.740 0.024 0.000 1.897 5 C HN 1.029 nan 8.230 nan 0.000 0.446 6 D N 4.426 124.982 120.400 0.260 0.000 2.411 6 D HA 0.220 4.860 4.640 -0.000 0.000 0.225 6 D C -0.034 176.312 176.300 0.076 0.000 1.156 6 D CA 0.232 54.331 54.000 0.165 0.000 0.874 6 D CB 0.425 41.350 40.800 0.208 0.000 1.034 6 D HN 0.576 nan 8.370 nan 0.000 0.502 7 N N 3.311 122.052 118.700 0.067 0.000 2.415 7 N HA 0.227 4.967 4.740 -0.000 0.000 0.250 7 N C 0.384 175.883 175.510 -0.019 0.000 1.127 7 N CA -0.102 52.961 53.050 0.021 0.000 0.945 7 N CB 1.411 39.965 38.487 0.112 0.000 1.196 7 N HN 0.487 nan 8.380 nan 0.000 0.499 8 G N 0.575 109.336 108.800 -0.065 0.000 2.588 8 G HA2 0.079 4.039 3.960 -0.000 0.000 0.281 8 G HA3 0.079 4.039 3.960 -0.000 0.000 0.281 8 G C 0.853 175.701 174.900 -0.087 0.000 1.236 8 G CA -0.400 44.662 45.100 -0.064 0.000 0.969 8 G HN 0.401 nan 8.290 nan 0.000 0.504 9 S N -0.868 114.772 115.700 -0.101 0.000 2.402 9 S HA 0.033 4.503 4.470 -0.000 0.000 0.229 9 S C 1.598 176.102 174.600 -0.160 0.000 1.021 9 S CA 1.246 59.360 58.200 -0.144 0.000 0.974 9 S CB 0.121 63.203 63.200 -0.198 0.000 0.800 9 S HN 0.993 nan 8.310 nan 0.000 0.484 10 G N 0.307 109.020 108.800 -0.145 0.000 5.084 10 G HA2 0.541 4.501 3.960 -0.000 0.000 0.241 10 G HA3 0.541 4.501 3.960 -0.000 0.000 0.241 10 G C -0.563 174.298 174.900 -0.064 0.000 0.918 10 G CA -0.203 44.856 45.100 -0.068 0.000 0.754 10 G HN 0.288 nan 8.290 nan 0.000 0.478 11 L N 0.893 122.047 121.223 -0.114 0.000 2.973 11 L HA 0.216 4.556 4.340 -0.000 0.000 0.254 11 L C -1.021 175.736 176.870 -0.190 0.000 0.947 11 L CA -0.592 54.166 54.840 -0.136 0.000 1.064 11 L CB 2.250 44.268 42.059 -0.069 0.000 1.534 11 L HN -0.117 nan 8.230 nan 0.000 0.504 12 V N 2.969 122.645 119.914 -0.398 0.000 2.383 12 V HA 0.404 4.524 4.120 -0.000 0.000 0.275 12 V C -0.135 175.797 176.094 -0.271 0.000 1.036 12 V CA -0.596 61.450 62.300 -0.424 0.000 0.889 12 V CB 1.535 32.868 31.823 -0.817 0.000 0.985 12 V HN 0.507 nan 8.190 nan 0.000 0.459 13 K N 3.781 124.135 120.400 -0.077 0.000 2.244 13 K HA 0.885 5.205 4.320 -0.000 0.000 0.260 13 K C -0.246 176.322 176.600 -0.054 0.000 0.951 13 K CA -0.056 56.179 56.287 -0.087 0.000 0.826 13 K CB 2.107 34.580 32.500 -0.045 0.000 1.108 13 K HN 0.850 nan 8.250 nan 0.000 0.433 14 A N 1.053 123.742 122.820 -0.219 0.000 2.564 14 A HA 0.964 5.284 4.320 -0.000 0.000 0.288 14 A C -0.246 177.273 177.584 -0.108 0.000 1.164 14 A CA -0.155 51.880 52.037 -0.002 0.000 0.712 14 A CB 1.540 20.552 19.000 0.019 0.000 1.303 14 A HN 0.774 nan 8.150 nan 0.000 0.418 15 G N -1.495 107.381 108.800 0.126 0.000 2.347 15 G HA2 0.436 4.396 3.960 -0.000 0.000 0.224 15 G HA3 0.436 4.396 3.960 -0.000 0.000 0.224 15 G C -1.167 173.815 174.900 0.138 0.000 1.318 15 G CA -0.347 44.851 45.100 0.164 0.000 1.016 15 G HN 0.979 nan 8.290 nan 0.000 0.469 16 F N 0.871 121.095 119.950 0.456 0.000 2.639 16 F HA 0.780 5.307 4.527 -0.000 0.000 0.339 16 F C 0.862 176.744 175.800 0.137 0.000 1.071 16 F CA -0.265 57.876 58.000 0.234 0.000 0.994 16 F CB 1.993 41.081 39.000 0.147 0.000 1.341 16 F HN 0.737 nan 8.300 nan 0.000 0.498 17 A N 0.319 123.309 122.820 0.282 0.000 2.409 17 A HA 0.498 4.818 4.320 -0.000 0.000 0.267 17 A C 0.812 178.469 177.584 0.120 0.000 1.127 17 A CA 0.585 52.682 52.037 0.101 0.000 0.795 17 A CB -0.657 18.433 19.000 0.150 0.000 1.061 17 A HN 1.506 nan 8.150 nan 0.000 0.502 18 G N 1.934 110.757 108.800 0.038 0.000 2.192 18 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.193 18 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.193 18 G C -0.360 174.587 174.900 0.078 0.000 0.999 18 G CA 0.095 45.219 45.100 0.040 0.000 0.659 18 G HN 0.770 nan 8.290 nan 0.000 0.503 19 D N 0.548 121.049 120.400 0.168 0.000 2.185 19 D HA 0.400 5.040 4.640 -0.000 0.000 0.247 19 D C -0.147 176.321 176.300 0.280 0.000 1.027 19 D CA -0.636 53.497 54.000 0.221 0.000 0.861 19 D CB 1.540 42.530 40.800 0.316 0.000 1.202 19 D HN 0.005 nan 8.370 nan 0.000 0.453 20 D N 0.126 120.642 120.400 0.193 0.000 2.349 20 D HA 0.116 4.756 4.640 -0.000 0.000 0.215 20 D C 0.341 176.775 176.300 0.225 0.000 1.016 20 D CA 0.370 54.484 54.000 0.189 0.000 0.870 20 D CB 0.600 41.458 40.800 0.096 0.000 0.917 20 D HN 0.342 nan 8.370 nan 0.000 0.524 21 A N 1.283 124.194 122.820 0.151 0.000 2.371 21 A HA 0.568 4.888 4.320 -0.000 0.000 0.311 21 A C -2.686 174.616 177.584 -0.469 0.000 1.068 21 A CA -1.508 50.461 52.037 -0.114 0.000 0.744 21 A CB 1.428 20.349 19.000 -0.133 0.000 1.239 21 A HN -0.230 nan 8.150 nan 0.000 0.435 22 P HA 0.166 nan 4.420 nan 0.000 0.264 22 P C 0.604 177.428 177.300 -0.793 0.000 1.193 22 P CA 0.009 62.178 63.100 -1.553 0.000 0.763 22 P CB 0.688 31.615 31.700 -1.288 0.000 0.810 23 R N 3.546 123.685 120.500 -0.602 0.000 2.148 23 R HA 0.168 4.508 4.340 -0.000 0.000 0.223 23 R C 0.030 176.229 176.300 -0.168 0.000 1.088 23 R CA 1.017 56.993 56.100 -0.207 0.000 0.985 23 R CB -0.079 30.247 30.300 0.042 0.000 0.880 23 R HN 0.543 nan 8.270 nan 0.000 0.451 24 A N -0.516 122.177 122.820 -0.212 0.000 2.437 24 A HA 0.570 4.890 4.320 -0.000 0.000 0.293 24 A C -1.619 175.966 177.584 0.001 0.000 1.038 24 A CA -0.714 51.294 52.037 -0.048 0.000 0.708 24 A CB 1.981 21.003 19.000 0.038 0.000 1.251 24 A HN -0.028 nan 8.150 nan 0.000 0.409 25 V N 3.615 123.579 119.914 0.083 0.000 2.398 25 V HA 0.551 4.671 4.120 -0.000 0.000 0.282 25 V C -0.819 175.413 176.094 0.230 0.000 1.014 25 V CA -0.288 62.076 62.300 0.106 0.000 0.838 25 V CB -0.004 31.876 31.823 0.095 0.000 1.018 25 V HN 0.823 nan 8.190 nan 0.000 0.432 26 F N 4.359 124.313 119.950 0.007 0.000 2.546 26 F HA 0.922 5.449 4.527 -0.000 0.000 0.320 26 F C -2.623 173.178 175.800 0.002 0.000 1.076 26 F CA -3.114 54.893 58.000 0.012 0.000 0.928 26 F CB 1.769 40.779 39.000 0.016 0.000 1.189 26 F HN 0.219 nan 8.300 nan 0.000 0.465 27 P HA 0.004 nan 4.420 nan 0.000 0.268 27 P C -0.373 176.859 177.300 -0.114 0.000 1.208 27 P CA -0.208 62.874 63.100 -0.030 0.000 0.777 27 P CB 0.984 32.725 31.700 0.069 0.000 0.875 28 S N 1.438 117.092 115.700 -0.077 0.000 2.994 28 S HA 0.205 4.675 4.470 -0.000 0.000 0.247 28 S C 0.749 175.336 174.600 -0.021 0.000 1.323 28 S CA -0.233 57.902 58.200 -0.108 0.000 1.246 28 S CB -1.130 62.033 63.200 -0.061 0.000 0.994 28 S HN 0.336 nan 8.310 nan 0.000 0.484 29 I N 2.474 123.012 120.570 -0.055 0.000 2.365 29 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 29 I C -0.028 175.999 176.117 -0.150 0.000 1.004 29 I CA -0.799 60.384 61.300 -0.195 0.000 1.311 29 I CB 1.386 39.299 38.000 -0.144 0.000 1.401 29 I HN 0.070 nan 8.210 nan 0.000 0.491 30 V N 2.870 122.654 119.914 -0.216 0.000 2.409 30 V HA 0.778 4.898 4.120 -0.000 0.000 0.291 30 V C 0.189 176.223 176.094 -0.099 0.000 1.020 30 V CA -0.510 61.723 62.300 -0.112 0.000 0.848 30 V CB 1.038 32.802 31.823 -0.099 0.000 0.990 30 V HN 0.823 nan 8.190 nan 0.000 0.430 31 G N 5.154 113.960 108.800 0.010 0.000 2.370 31 G HA2 0.692 4.652 3.960 -0.000 0.000 0.317 31 G HA3 0.692 4.652 3.960 -0.000 0.000 0.317 31 G C -0.389 174.566 174.900 0.092 0.000 1.162 31 G CA -0.786 44.328 45.100 0.024 0.000 0.922 31 G HN 0.616 nan 8.290 nan 0.000 0.454 32 R N 2.400 122.914 120.500 0.023 0.000 2.740 32 R HA 0.443 4.783 4.340 -0.000 0.000 0.282 32 R C -2.897 173.411 176.300 0.014 0.000 0.969 32 R CA -2.326 53.795 56.100 0.035 0.000 0.918 32 R CB 1.806 32.106 30.300 0.000 0.000 1.175 32 R HN 0.284 nan 8.270 nan 0.000 0.464 33 P HA 0.169 nan 4.420 nan 0.000 0.268 33 P C 0.367 177.634 177.300 -0.055 0.000 1.205 33 P CA 0.004 63.108 63.100 0.006 0.000 0.771 33 P CB 0.639 32.362 31.700 0.038 0.000 0.858 34 R N 1.108 121.552 120.500 -0.093 0.000 2.276 34 R HA 0.048 4.388 4.340 -0.000 0.000 0.203 34 R C 0.036 176.051 176.300 -0.475 0.000 1.017 34 R CA 0.685 56.656 56.100 -0.215 0.000 1.010 34 R CB -0.187 30.008 30.300 -0.176 0.000 0.900 34 R HN 0.700 nan 8.270 nan 0.000 0.469 35 H N -1.361 117.712 119.070 0.005 0.000 3.094 35 H HA 0.083 4.639 4.556 -0.000 0.000 0.335 35 H C -1.001 174.335 175.328 0.013 0.000 1.254 35 H CA -0.972 55.081 56.048 0.008 0.000 1.240 35 H CB 1.053 30.818 29.762 0.005 0.000 1.936 35 H HN -0.189 nan 8.280 nan 0.000 0.536 36 Q N 1.472 121.357 119.800 0.141 0.000 2.286 36 Q HA 0.386 4.726 4.340 -0.000 0.000 0.290 36 Q C 0.568 176.619 176.000 0.085 0.000 1.049 36 Q CA 1.024 56.880 55.803 0.088 0.000 0.923 36 Q CB 1.051 29.826 28.738 0.061 0.000 1.183 36 Q HN 0.918 nan 8.270 nan 0.000 0.383 37 G N -0.093 108.748 108.800 0.067 0.000 2.356 37 G HA2 0.479 4.439 3.960 -0.000 0.000 0.281 37 G HA3 0.479 4.439 3.960 -0.000 0.000 0.281 37 G C -1.234 173.698 174.900 0.052 0.000 1.246 37 G CA -0.042 45.091 45.100 0.055 0.000 0.889 37 G HN 0.713 nan 8.290 nan 0.000 0.486 38 V N -3.079 116.864 119.914 0.048 0.000 3.182 38 V HA 0.922 5.042 4.120 -0.000 0.000 0.308 38 V C -0.550 175.573 176.094 0.048 0.000 1.240 38 V CA -1.174 61.155 62.300 0.048 0.000 1.063 38 V CB 1.880 33.723 31.823 0.033 0.000 1.076 38 V HN 0.921 nan 8.190 nan 0.000 0.446 39 M N 1.142 120.774 119.600 0.053 0.000 2.395 39 M HA 0.586 5.066 4.480 -0.000 0.000 0.307 39 M C -1.027 175.295 176.300 0.036 0.000 1.091 39 M CA -0.848 54.480 55.300 0.046 0.000 0.919 39 M CB 2.370 35.007 32.600 0.063 0.000 1.662 39 M HN 0.552 nan 8.290 nan 0.000 0.440 40 V N 2.809 122.739 119.914 0.026 0.000 2.421 40 V HA 0.416 4.536 4.120 -0.000 0.000 0.271 40 V C 0.971 177.076 176.094 0.020 0.000 1.031 40 V CA 1.324 63.636 62.300 0.020 0.000 1.032 40 V CB -0.122 31.709 31.823 0.014 0.000 1.009 40 V HN 1.218 nan 8.190 nan 0.000 0.477 41 G N 4.389 113.199 108.800 0.017 0.000 2.541 41 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.201 41 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.201 41 G C 0.115 175.024 174.900 0.015 0.000 1.026 41 G CA -0.366 44.743 45.100 0.015 0.000 0.687 41 G HN 0.413 nan 8.290 nan 0.000 0.492 42 M N 1.231 120.845 119.600 0.023 0.000 2.369 42 M HA 0.638 5.118 4.480 -0.000 0.000 0.291 42 M C 1.311 177.622 176.300 0.017 0.000 1.178 42 M CA 0.321 55.634 55.300 0.021 0.000 0.996 42 M CB 0.509 33.133 32.600 0.040 0.000 1.472 42 M HN 0.359 nan 8.290 nan 0.000 0.496 43 G N -0.287 108.518 108.800 0.008 0.000 2.940 43 G HA2 0.320 4.280 3.960 -0.000 0.000 0.164 43 G HA3 0.320 4.280 3.960 -0.000 0.000 0.164 43 G C -0.987 173.921 174.900 0.013 0.000 1.326 43 G CA -0.310 44.794 45.100 0.007 0.000 1.020 43 G HN 0.612 nan 8.290 nan 0.000 0.586 44 Q N 0.458 120.261 119.800 0.006 0.000 2.360 44 Q HA 0.305 4.645 4.340 -0.000 0.000 0.254 44 Q C -0.535 175.451 176.000 -0.023 0.000 0.975 44 Q CA -0.220 55.588 55.803 0.009 0.000 0.912 44 Q CB 0.515 29.262 28.738 0.015 0.000 1.212 44 Q HN 0.264 nan 8.270 nan 0.000 0.452 45 K N 2.374 122.744 120.400 -0.050 0.000 2.185 45 K HA -0.019 4.301 4.320 -0.000 0.000 0.271 45 K C 0.568 177.106 176.600 -0.103 0.000 1.013 45 K CA -0.255 55.959 56.287 -0.122 0.000 0.943 45 K CB 0.891 33.228 32.500 -0.271 0.000 0.998 45 K HN 0.627 nan 8.250 nan 0.000 0.468 46 D N 0.837 121.173 120.400 -0.106 0.000 2.126 46 D HA -0.162 4.478 4.640 -0.000 0.000 0.190 46 D C -0.274 175.992 176.300 -0.057 0.000 1.001 46 D CA 1.711 55.666 54.000 -0.075 0.000 0.841 46 D CB 0.391 41.135 40.800 -0.092 0.000 0.949 46 D HN 0.394 nan 8.370 nan 0.000 0.446 47 S N -3.316 112.327 115.700 -0.096 0.000 2.757 47 S HA 0.463 4.933 4.470 -0.000 0.000 0.285 47 S C -1.531 172.986 174.600 -0.139 0.000 1.196 47 S CA -0.849 57.334 58.200 -0.028 0.000 0.856 47 S CB 0.681 63.884 63.200 0.005 0.000 1.212 47 S HN 0.155 nan 8.310 nan 0.000 0.516 48 Y N 0.227 120.521 120.300 -0.010 0.000 2.549 48 Y HA 0.768 5.318 4.550 -0.000 0.000 0.339 48 Y C -0.470 175.425 175.900 -0.008 0.000 1.053 48 Y CA -0.589 57.512 58.100 0.001 0.000 1.105 48 Y CB 1.762 40.213 38.460 -0.016 0.000 1.258 48 Y HN 0.378 nan 8.280 nan 0.000 0.478 49 V N 1.734 121.728 119.914 0.134 0.000 2.711 49 V HA 0.669 4.789 4.120 -0.000 0.000 0.304 49 V C 0.215 176.275 176.094 -0.056 0.000 1.097 49 V CA -0.416 61.873 62.300 -0.019 0.000 0.906 49 V CB 0.990 32.709 31.823 -0.173 0.000 1.015 49 V HN 1.114 nan 8.190 nan 0.000 0.427 50 G N 4.085 112.903 108.800 0.030 0.000 2.527 50 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.268 50 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.268 50 G C 0.509 175.487 174.900 0.130 0.000 1.175 50 G CA 0.621 45.807 45.100 0.144 0.000 0.962 50 G HN 0.632 nan 8.290 nan 0.000 0.560 51 D N 0.616 121.112 120.400 0.159 0.000 2.149 51 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 51 D C 2.015 178.385 176.300 0.116 0.000 0.990 51 D CA 1.505 55.581 54.000 0.126 0.000 0.839 51 D CB -0.157 40.718 40.800 0.124 0.000 0.948 51 D HN 0.641 nan 8.370 nan 0.000 0.460 52 E N 0.898 121.196 120.200 0.163 0.000 2.085 52 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 52 E C 2.037 178.780 176.600 0.239 0.000 0.994 52 E CA 1.060 57.591 56.400 0.218 0.000 0.801 52 E CB 0.077 29.935 29.700 0.264 0.000 0.743 52 E HN 0.177 nan 8.360 nan 0.000 0.453 53 A N 0.751 123.698 122.820 0.212 0.000 1.854 53 A HA -0.216 4.104 4.320 -0.000 0.000 0.214 53 A C 2.133 179.644 177.584 -0.122 0.000 1.192 53 A CA 1.601 53.630 52.037 -0.012 0.000 0.611 53 A CB -0.718 18.306 19.000 0.040 0.000 0.832 53 A HN 0.293 nan 8.150 nan 0.000 0.442 54 Q N 0.604 120.385 119.800 -0.032 0.000 1.921 54 Q HA -0.172 4.168 4.340 -0.000 0.000 0.208 54 Q C 2.227 178.212 176.000 -0.024 0.000 0.994 54 Q CA 2.734 58.520 55.803 -0.027 0.000 0.857 54 Q CB -1.195 27.553 28.738 0.017 0.000 0.925 54 Q HN 0.470 nan 8.270 nan 0.000 0.421 55 S N -0.867 114.838 115.700 0.008 0.000 2.512 55 S HA -0.175 4.295 4.470 -0.000 0.000 0.253 55 S C 1.334 175.928 174.600 -0.011 0.000 0.984 55 S CA 1.547 59.753 58.200 0.010 0.000 0.962 55 S CB -0.123 63.097 63.200 0.033 0.000 0.747 55 S HN 0.441 nan 8.310 nan 0.000 0.525 56 K N -0.722 119.649 120.400 -0.047 0.000 2.225 56 K HA 0.269 4.589 4.320 -0.000 0.000 0.204 56 K C 1.204 177.747 176.600 -0.094 0.000 1.047 56 K CA 0.140 56.384 56.287 -0.072 0.000 0.970 56 K CB -0.010 32.425 32.500 -0.110 0.000 0.939 56 K HN 0.097 nan 8.250 nan 0.000 0.472 57 R N -1.052 119.367 120.500 -0.136 0.000 3.923 57 R HA -0.327 4.013 4.340 -0.000 0.000 0.400 57 R C 1.160 177.377 176.300 -0.139 0.000 0.241 57 R CA 2.310 58.331 56.100 -0.132 0.000 1.284 57 R CB -1.868 28.385 30.300 -0.078 0.000 1.006 57 R HN 0.526 nan 8.270 nan 0.000 0.559 58 G N -0.678 108.067 108.800 -0.092 0.000 3.947 58 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.365 58 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.365 58 G C 1.023 175.871 174.900 -0.087 0.000 1.532 58 G CA 1.177 46.231 45.100 -0.076 0.000 1.426 58 G HN 1.014 nan 8.290 nan 0.000 0.794 59 I N 2.727 123.229 120.570 -0.113 0.000 3.646 59 I HA 0.461 4.631 4.170 -0.000 0.000 0.301 59 I C 0.910 176.966 176.117 -0.102 0.000 1.276 59 I CA 0.352 61.599 61.300 -0.088 0.000 1.254 59 I CB -0.371 37.588 38.000 -0.067 0.000 1.020 59 I HN 0.554 nan 8.210 nan 0.000 0.473 60 L N -4.032 117.112 121.223 -0.131 0.000 2.341 60 L HA 0.564 4.904 4.340 -0.000 0.000 0.254 60 L C 0.660 177.465 176.870 -0.108 0.000 1.040 60 L CA -0.511 54.253 54.840 -0.126 0.000 0.837 60 L CB 1.171 43.113 42.059 -0.195 0.000 1.425 60 L HN -0.067 nan 8.230 nan 0.000 0.414 61 T N -1.069 113.428 114.554 -0.095 0.000 2.937 61 T HA 0.109 4.459 4.350 -0.000 0.000 0.260 61 T C 1.040 175.674 174.700 -0.110 0.000 1.051 61 T CA 0.675 62.722 62.100 -0.089 0.000 1.141 61 T CB -0.147 68.678 68.868 -0.072 0.000 0.879 61 T HN 0.637 nan 8.240 nan 0.000 0.459 62 L N 0.975 122.111 121.223 -0.146 0.000 3.634 62 L HA -0.195 4.145 4.340 -0.000 0.000 0.647 62 L C 0.109 176.791 176.870 -0.312 0.000 1.199 62 L CA 0.116 54.820 54.840 -0.227 0.000 1.027 62 L CB -0.785 41.157 42.059 -0.195 0.000 1.511 62 L HN 0.268 nan 8.230 nan 0.000 0.855 63 K N 1.775 121.993 120.400 -0.303 0.000 2.760 63 K HA 0.688 5.008 4.320 -0.000 0.000 0.285 63 K C -1.135 175.123 176.600 -0.571 0.000 1.016 63 K CA -0.473 55.644 56.287 -0.284 0.000 1.087 63 K CB 0.623 33.050 32.500 -0.122 0.000 1.427 63 K HN 0.256 nan 8.250 nan 0.000 0.524 64 Y N -1.137 119.118 120.300 -0.074 0.000 2.436 64 Y HA 0.177 4.727 4.550 -0.000 0.000 0.327 64 Y C -2.216 173.608 175.900 -0.127 0.000 1.138 64 Y CA -1.571 56.469 58.100 -0.101 0.000 1.042 64 Y CB 1.846 40.245 38.460 -0.102 0.000 1.302 64 Y HN 0.382 nan 8.280 nan 0.000 0.439 65 P HA 0.115 nan 4.420 nan 0.000 0.231 65 P C -0.427 176.764 177.300 -0.181 0.000 1.168 65 P CA 1.261 64.267 63.100 -0.157 0.000 0.779 65 P CB 0.785 32.331 31.700 -0.257 0.000 0.844 66 I N -0.598 119.910 120.570 -0.104 0.000 2.509 66 I HA 0.349 4.519 4.170 -0.000 0.000 0.293 66 I C -0.082 175.978 176.117 -0.096 0.000 1.020 66 I CA -0.763 60.467 61.300 -0.117 0.000 1.088 66 I CB 2.621 40.550 38.000 -0.118 0.000 1.267 66 I HN -0.247 nan 8.210 nan 0.000 0.430 67 E N 3.626 123.775 120.200 -0.085 0.000 2.383 67 E HA 0.405 4.755 4.350 -0.000 0.000 0.275 67 E C -0.570 175.996 176.600 -0.056 0.000 0.918 67 E CA -0.755 55.559 56.400 -0.143 0.000 0.764 67 E CB 1.450 31.110 29.700 -0.067 0.000 1.252 67 E HN 0.589 nan 8.360 nan 0.000 0.449 68 H N 0.735 119.778 119.070 -0.044 0.000 3.100 68 H HA -0.281 4.275 4.556 -0.000 0.000 0.271 68 H C 0.985 176.343 175.328 0.050 0.000 1.116 68 H CA 1.662 57.704 56.048 -0.010 0.000 1.177 68 H CB -1.026 28.729 29.762 -0.012 0.000 1.294 68 H HN 1.039 nan 8.280 nan 0.000 0.334 69 G N -0.044 108.818 108.800 0.104 0.000 2.213 69 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.226 69 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.226 69 G C 0.424 175.363 174.900 0.065 0.000 0.992 69 G CA 0.185 45.352 45.100 0.112 0.000 0.632 69 G HN 0.694 nan 8.290 nan 0.000 0.511 70 I N -0.525 120.084 120.570 0.066 0.000 2.562 70 I HA 0.735 4.905 4.170 -0.000 0.000 0.301 70 I C 0.504 176.600 176.117 -0.035 0.000 1.003 70 I CA -1.704 59.621 61.300 0.041 0.000 1.127 70 I CB 1.484 39.529 38.000 0.075 0.000 1.304 70 I HN -0.020 nan 8.210 nan 0.000 0.446 71 I N 4.832 125.343 120.570 -0.098 0.000 2.517 71 I HA 0.075 4.245 4.170 -0.000 0.000 0.285 71 I C 1.288 177.226 176.117 -0.298 0.000 1.106 71 I CA 0.101 61.205 61.300 -0.327 0.000 1.402 71 I CB 1.177 38.763 38.000 -0.691 0.000 1.399 71 I HN 0.894 nan 8.210 nan 0.000 0.535 72 T N 1.483 115.876 114.554 -0.269 0.000 3.087 72 T HA 0.062 4.412 4.350 -0.000 0.000 0.237 72 T C 0.858 175.442 174.700 -0.194 0.000 0.990 72 T CA -0.090 61.928 62.100 -0.137 0.000 1.160 72 T CB 0.022 68.867 68.868 -0.038 0.000 0.923 72 T HN 0.420 nan 8.240 nan 0.000 0.442 73 N N -0.036 118.522 118.700 -0.236 0.000 2.455 73 N HA 0.260 5.000 4.740 -0.000 0.000 0.280 73 N C -0.641 174.668 175.510 -0.335 0.000 1.055 73 N CA -0.673 52.276 53.050 -0.168 0.000 0.961 73 N CB 1.038 39.474 38.487 -0.086 0.000 1.121 73 N HN 0.436 nan 8.380 nan 0.000 0.476 74 W N 1.348 122.638 121.300 -0.015 0.000 2.678 74 W HA 0.113 4.773 4.660 -0.000 0.000 0.282 74 W C 1.623 178.112 176.519 -0.050 0.000 1.137 74 W CA -0.076 57.252 57.345 -0.028 0.000 1.515 74 W CB 0.156 29.634 29.460 0.030 0.000 1.101 74 W HN 0.474 nan 8.180 nan 0.000 0.564 75 D N 0.701 121.218 120.400 0.196 0.000 2.116 75 D HA -0.215 4.425 4.640 -0.000 0.000 0.193 75 D C 1.403 177.729 176.300 0.045 0.000 0.998 75 D CA 1.812 55.883 54.000 0.119 0.000 0.836 75 D CB -0.744 40.108 40.800 0.086 0.000 0.951 75 D HN 0.113 nan 8.370 nan 0.000 0.449 76 D N -0.119 120.274 120.400 -0.012 0.000 2.123 76 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 76 D C 2.007 178.206 176.300 -0.168 0.000 0.992 76 D CA 0.642 54.599 54.000 -0.071 0.000 0.833 76 D CB -0.269 40.478 40.800 -0.088 0.000 0.954 76 D HN 0.130 nan 8.370 nan 0.000 0.455 77 M N 0.915 120.341 119.600 -0.291 0.000 2.117 77 M HA -0.116 4.364 4.480 -0.000 0.000 0.262 77 M C 1.725 177.522 176.300 -0.839 0.000 1.065 77 M CA 1.443 56.360 55.300 -0.637 0.000 1.114 77 M CB -0.088 32.044 32.600 -0.780 0.000 1.361 77 M HN -0.050 nan 8.290 nan 0.000 0.408 78 E N -0.484 119.521 120.200 -0.326 0.000 2.051 78 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 78 E C 2.020 178.822 176.600 0.335 0.000 0.991 78 E CA 1.395 57.906 56.400 0.185 0.000 0.799 78 E CB -0.224 29.694 29.700 0.363 0.000 0.748 78 E HN 0.521 nan 8.360 nan 0.000 0.449 79 K N 0.620 121.120 120.400 0.166 0.000 2.074 79 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 79 K C 2.146 178.871 176.600 0.209 0.000 1.048 79 K CA 1.184 57.585 56.287 0.190 0.000 0.926 79 K CB -0.158 32.386 32.500 0.074 0.000 0.713 79 K HN 0.149 nan 8.250 nan 0.000 0.444 80 I N -0.350 120.242 120.570 0.037 0.000 2.179 80 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 80 I C 2.027 178.265 176.117 0.201 0.000 1.088 80 I CA 1.091 62.429 61.300 0.064 0.000 1.357 80 I CB -0.368 37.558 38.000 -0.123 0.000 1.051 80 I HN 0.325 nan 8.210 nan 0.000 0.409 81 W N 0.516 121.870 121.300 0.090 0.000 2.363 81 W HA -0.200 4.460 4.660 0.000 0.000 0.296 81 W C 2.667 179.105 176.519 -0.136 0.000 1.212 81 W CA 1.059 58.256 57.345 -0.247 0.000 1.260 81 W CB -1.605 27.568 29.460 -0.478 0.000 1.131 81 W HN 0.319 nan 8.180 nan 0.000 0.530 82 H N -0.626 118.739 119.070 0.491 0.000 2.387 82 H HA -0.198 4.358 4.556 -0.000 0.000 0.299 82 H C 2.109 177.694 175.328 0.429 0.000 1.099 82 H CA 2.135 58.558 56.048 0.625 0.000 1.315 82 H CB -0.572 29.537 29.762 0.579 0.000 1.380 82 H HN 0.116 nan 8.280 nan 0.000 0.513 83 H N 0.136 119.422 119.070 0.360 0.000 2.529 83 H HA -0.004 4.552 4.556 -0.000 0.000 0.277 83 H C 1.247 176.526 175.328 -0.081 0.000 0.999 83 H CA 1.394 57.513 56.048 0.119 0.000 1.256 83 H CB 0.290 30.059 29.762 0.013 0.000 1.402 83 H HN 0.377 nan 8.280 nan 0.000 0.566 84 T N 0.138 114.762 114.554 0.116 0.000 2.894 84 T HA -0.034 4.316 4.350 -0.000 0.000 0.258 84 T C 1.696 176.250 174.700 -0.244 0.000 1.043 84 T CA 0.836 62.895 62.100 -0.067 0.000 1.141 84 T CB -0.329 68.434 68.868 -0.175 0.000 0.873 84 T HN 0.082 nan 8.240 nan 0.000 0.449 85 F N 0.845 120.725 119.950 -0.117 0.000 2.016 85 F HA 0.113 4.640 4.527 -0.000 0.000 0.290 85 F C 2.294 177.921 175.800 -0.288 0.000 1.166 85 F CA 0.692 58.500 58.000 -0.320 0.000 1.156 85 F CB -1.252 37.401 39.000 -0.579 0.000 0.995 85 F HN 0.085 nan 8.300 nan 0.000 0.477 86 Y N -0.223 120.151 120.300 0.123 0.000 2.220 86 Y HA -0.114 4.436 4.550 -0.000 0.000 0.291 86 Y C 2.400 178.292 175.900 -0.013 0.000 1.129 86 Y CA 1.345 59.471 58.100 0.044 0.000 1.161 86 Y CB -0.922 37.560 38.460 0.036 0.000 0.997 86 Y HN 0.144 nan 8.280 nan 0.000 0.522 87 N N -0.318 118.454 118.700 0.119 0.000 2.148 87 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 87 N C 1.626 177.000 175.510 -0.228 0.000 1.031 87 N CA 1.060 54.033 53.050 -0.128 0.000 0.848 87 N CB 0.148 38.415 38.487 -0.366 0.000 1.005 87 N HN 0.304 nan 8.380 nan 0.000 0.427 88 E N 0.998 121.065 120.200 -0.222 0.000 2.042 88 E HA 0.045 4.395 4.350 -0.000 0.000 0.189 88 E C 1.984 178.529 176.600 -0.091 0.000 0.974 88 E CA 0.531 56.819 56.400 -0.186 0.000 0.806 88 E CB -0.143 29.428 29.700 -0.215 0.000 0.769 88 E HN 0.316 nan 8.360 nan 0.000 0.451 89 L N -0.055 121.118 121.223 -0.083 0.000 2.567 89 L HA 0.206 4.546 4.340 -0.000 0.000 0.225 89 L C 0.179 177.046 176.870 -0.004 0.000 1.119 89 L CA -0.020 54.780 54.840 -0.066 0.000 0.871 89 L CB 0.002 41.943 42.059 -0.198 0.000 1.036 89 L HN 0.022 nan 8.230 nan 0.000 0.459 90 R N 0.079 120.579 120.500 0.001 0.000 3.422 90 R HA -0.133 4.207 4.340 -0.000 0.000 0.267 90 R C -0.657 175.669 176.300 0.043 0.000 1.074 90 R CA 0.625 56.750 56.100 0.041 0.000 0.718 90 R CB -2.032 28.297 30.300 0.048 0.000 1.157 90 R HN 0.330 nan 8.270 nan 0.000 0.440 91 V N -4.188 115.712 119.914 -0.024 0.000 3.102 91 V HA 0.965 5.085 4.120 -0.000 0.000 0.312 91 V C -0.118 175.821 176.094 -0.257 0.000 1.135 91 V CA -0.675 61.587 62.300 -0.063 0.000 1.022 91 V CB 2.392 34.134 31.823 -0.136 0.000 1.056 91 V HN 0.176 nan 8.190 nan 0.000 0.436 92 A N 2.629 125.342 122.820 -0.179 0.000 2.260 92 A HA 0.796 5.116 4.320 -0.000 0.000 0.314 92 A C -1.175 176.185 177.584 -0.374 0.000 1.257 92 A CA -1.693 50.154 52.037 -0.316 0.000 0.871 92 A CB 0.858 19.849 19.000 -0.014 0.000 1.166 92 A HN 0.790 nan 8.150 nan 0.000 0.522 93 P HA -0.283 nan 4.420 nan 0.000 0.216 93 P C 1.088 178.133 177.300 -0.425 0.000 1.154 93 P CA 1.813 64.368 63.100 -0.909 0.000 0.865 93 P CB 0.113 31.116 31.700 -1.162 0.000 0.789 94 E N 0.671 120.722 120.200 -0.247 0.000 2.267 94 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 94 E C 1.830 178.352 176.600 -0.130 0.000 0.998 94 E CA 1.188 57.504 56.400 -0.140 0.000 0.830 94 E CB -0.780 28.877 29.700 -0.072 0.000 0.751 94 E HN 0.430 nan 8.360 nan 0.000 0.491 95 E N -0.007 120.111 120.200 -0.137 0.000 2.318 95 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 95 E C -0.029 176.365 176.600 -0.343 0.000 0.998 95 E CA 0.170 56.444 56.400 -0.210 0.000 0.859 95 E CB 0.313 29.895 29.700 -0.197 0.000 0.812 95 E HN 0.267 nan 8.360 nan 0.000 0.492 96 H N 0.784 119.760 119.070 -0.156 0.000 2.646 96 H HA 0.305 4.861 4.556 -0.000 0.000 0.328 96 H C -2.500 172.691 175.328 -0.228 0.000 0.998 96 H CA -2.254 53.710 56.048 -0.141 0.000 1.225 96 H CB 1.625 31.337 29.762 -0.084 0.000 1.457 96 H HN 0.044 nan 8.280 nan 0.000 0.505 97 P HA -0.013 nan 4.420 nan 0.000 0.265 97 P C -0.377 176.695 177.300 -0.381 0.000 1.187 97 P CA 0.466 63.272 63.100 -0.490 0.000 0.766 97 P CB 0.710 31.845 31.700 -0.942 0.000 0.820 98 T N 3.152 117.525 114.554 -0.302 0.000 2.893 98 T HA 0.609 4.959 4.350 -0.000 0.000 0.291 98 T C -0.662 174.102 174.700 0.106 0.000 1.028 98 T CA -0.580 61.469 62.100 -0.084 0.000 0.995 98 T CB 0.983 69.808 68.868 -0.072 0.000 1.051 98 T HN 0.229 nan 8.240 nan 0.000 0.470 99 L N 3.008 124.364 121.223 0.221 0.000 2.365 99 L HA 0.774 5.114 4.340 -0.000 0.000 0.273 99 L C -1.916 175.028 176.870 0.122 0.000 1.000 99 L CA -0.925 54.114 54.840 0.332 0.000 0.819 99 L CB 1.087 43.377 42.059 0.385 0.000 1.284 99 L HN 0.511 nan 8.230 nan 0.000 0.418 100 L N 3.236 124.514 121.223 0.092 0.000 2.371 100 L HA 0.674 5.014 4.340 -0.000 0.000 0.262 100 L C -0.195 176.719 176.870 0.074 0.000 1.006 100 L CA -0.296 54.564 54.840 0.034 0.000 0.818 100 L CB 2.233 44.254 42.059 -0.063 0.000 1.354 100 L HN 0.498 nan 8.230 nan 0.000 0.415 101 T N 0.339 114.940 114.554 0.078 0.000 2.856 101 T HA 0.613 4.963 4.350 -0.000 0.000 0.283 101 T C -0.686 174.051 174.700 0.061 0.000 1.008 101 T CA -0.547 61.594 62.100 0.068 0.000 0.997 101 T CB 0.991 69.897 68.868 0.064 0.000 0.992 101 T HN 0.746 nan 8.240 nan 0.000 0.454 102 E N 2.934 123.159 120.200 0.042 0.000 2.254 102 E HA 0.752 5.102 4.350 -0.000 0.000 0.258 102 E C -0.410 176.177 176.600 -0.020 0.000 1.033 102 E CA -1.274 55.146 56.400 0.034 0.000 0.893 102 E CB 1.352 31.081 29.700 0.048 0.000 1.204 102 E HN 0.645 nan 8.360 nan 0.000 0.425 103 A N 1.264 124.058 122.820 -0.044 0.000 2.340 103 A HA 0.300 4.620 4.320 -0.000 0.000 0.268 103 A C -1.780 175.697 177.584 -0.177 0.000 1.100 103 A CA -1.412 50.523 52.037 -0.171 0.000 0.803 103 A CB 0.071 18.996 19.000 -0.126 0.000 1.043 103 A HN 0.601 nan 8.150 nan 0.000 0.488 104 P HA -0.143 nan 4.420 nan 0.000 0.217 104 P C 0.808 178.091 177.300 -0.029 0.000 1.148 104 P CA 1.229 64.250 63.100 -0.131 0.000 0.834 104 P CB 0.094 31.711 31.700 -0.139 0.000 0.783 105 L N -2.234 118.994 121.223 0.007 0.000 2.628 105 L HA 0.127 4.467 4.340 -0.000 0.000 0.229 105 L C 0.777 177.681 176.870 0.058 0.000 1.137 105 L CA -0.444 54.433 54.840 0.062 0.000 0.909 105 L CB -0.842 41.285 42.059 0.115 0.000 1.137 105 L HN -0.059 nan 8.230 nan 0.000 0.470 106 N N 1.695 120.421 118.700 0.043 0.000 2.359 106 N HA 0.001 4.741 4.740 -0.000 0.000 0.261 106 N C -2.295 173.263 175.510 0.081 0.000 1.267 106 N CA -0.752 52.338 53.050 0.067 0.000 0.864 106 N CB 0.534 39.059 38.487 0.064 0.000 1.063 106 N HN -0.121 nan 8.380 nan 0.000 0.474 107 P HA -0.029 nan 4.420 nan 0.000 0.266 107 P C 0.034 177.395 177.300 0.101 0.000 1.195 107 P CA 0.012 63.170 63.100 0.097 0.000 0.768 107 P CB 0.520 32.288 31.700 0.113 0.000 0.838 108 K N 2.384 122.831 120.400 0.077 0.000 2.280 108 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 108 K C 1.562 178.206 176.600 0.074 0.000 1.047 108 K CA 1.495 57.824 56.287 0.069 0.000 0.942 108 K CB -0.617 31.913 32.500 0.049 0.000 0.739 108 K HN 0.327 nan 8.250 nan 0.000 0.457 109 A N 1.955 124.823 122.820 0.079 0.000 1.898 109 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 109 A C 1.657 179.302 177.584 0.101 0.000 1.181 109 A CA 1.567 53.648 52.037 0.072 0.000 0.620 109 A CB -0.537 18.510 19.000 0.078 0.000 0.819 109 A HN 0.378 nan 8.150 nan 0.000 0.442 110 N N 0.281 119.096 118.700 0.193 0.000 2.080 110 N HA -0.182 4.558 4.740 -0.000 0.000 0.189 110 N C 1.890 177.577 175.510 0.296 0.000 1.036 110 N CA 1.867 55.136 53.050 0.364 0.000 0.846 110 N CB -0.575 38.151 38.487 0.399 0.000 1.015 110 N HN 0.748 nan 8.380 nan 0.000 0.423 111 R N 1.237 121.860 120.500 0.205 0.000 2.091 111 R HA -0.025 4.315 4.340 -0.000 0.000 0.238 111 R C 1.567 177.944 176.300 0.128 0.000 1.136 111 R CA 1.392 57.593 56.100 0.168 0.000 0.959 111 R CB -0.559 29.809 30.300 0.114 0.000 0.856 111 R HN 0.285 nan 8.270 nan 0.000 0.437 112 E N 0.876 121.129 120.200 0.089 0.000 2.077 112 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 112 E C 1.944 178.559 176.600 0.026 0.000 0.989 112 E CA 1.370 57.813 56.400 0.072 0.000 0.800 112 E CB -0.007 29.720 29.700 0.046 0.000 0.746 112 E HN 0.204 nan 8.360 nan 0.000 0.452 113 K N 1.127 121.466 120.400 -0.101 0.000 2.057 113 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 113 K C 2.009 178.459 176.600 -0.250 0.000 1.049 113 K CA 1.238 57.312 56.287 -0.354 0.000 0.931 113 K CB -0.231 31.731 32.500 -0.897 0.000 0.714 113 K HN 0.070 nan 8.250 nan 0.000 0.440 114 M N -0.327 119.264 119.600 -0.015 0.000 2.067 114 M HA -0.176 4.304 4.480 -0.000 0.000 0.260 114 M C 1.471 177.845 176.300 0.124 0.000 1.069 114 M CA 2.160 57.625 55.300 0.274 0.000 1.117 114 M CB -0.308 32.547 32.600 0.425 0.000 1.334 114 M HN 0.137 nan 8.290 nan 0.000 0.407 115 T N 0.463 115.090 114.554 0.122 0.000 2.915 115 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 115 T C 1.576 176.366 174.700 0.150 0.000 1.071 115 T CA 1.440 63.626 62.100 0.143 0.000 1.132 115 T CB -0.279 68.742 68.868 0.254 0.000 0.878 115 T HN 0.543 nan 8.240 nan 0.000 0.479 116 Q N 0.848 120.761 119.800 0.188 0.000 1.985 116 Q HA -0.161 4.179 4.340 -0.000 0.000 0.207 116 Q C 2.253 178.266 176.000 0.021 0.000 0.996 116 Q CA 1.839 57.744 55.803 0.169 0.000 0.851 116 Q CB -0.384 28.440 28.738 0.143 0.000 0.921 116 Q HN 0.501 nan 8.270 nan 0.000 0.418 117 I N 0.226 120.843 120.570 0.080 0.000 2.151 117 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 117 I C 2.543 178.745 176.117 0.142 0.000 1.080 117 I CA 1.209 62.607 61.300 0.163 0.000 1.339 117 I CB -0.243 37.994 38.000 0.394 0.000 1.039 117 I HN 0.360 nan 8.210 nan 0.000 0.409 118 M N -0.296 119.309 119.600 0.008 0.000 2.195 118 M HA -0.209 4.271 4.480 -0.000 0.000 0.260 118 M C 1.544 177.601 176.300 -0.405 0.000 1.066 118 M CA 2.096 57.263 55.300 -0.222 0.000 1.089 118 M CB -0.488 31.770 32.600 -0.569 0.000 1.377 118 M HN 0.118 nan 8.290 nan 0.000 0.411 119 F N -1.672 118.096 119.950 -0.304 0.000 2.721 119 F HA 0.185 4.712 4.527 0.000 0.000 0.301 119 F C 1.770 177.431 175.800 -0.231 0.000 1.096 119 F CA 0.053 57.817 58.000 -0.393 0.000 1.308 119 F CB -0.085 38.372 39.000 -0.906 0.000 1.086 119 F HN 0.150 nan 8.300 nan 0.000 0.587 120 E N -0.366 119.832 120.200 -0.004 0.000 2.118 120 E HA 0.003 4.353 4.350 -0.000 0.000 0.203 120 E C 1.876 178.455 176.600 -0.034 0.000 0.958 120 E CA 0.852 57.266 56.400 0.024 0.000 0.957 120 E CB -0.440 29.293 29.700 0.055 0.000 1.205 120 E HN -0.049 nan 8.360 nan 0.000 0.494 121 T N 0.819 115.318 114.554 -0.091 0.000 2.760 121 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 121 T C 1.337 175.709 174.700 -0.546 0.000 1.047 121 T CA 1.509 63.422 62.100 -0.311 0.000 1.139 121 T CB -0.212 68.424 68.868 -0.385 0.000 0.855 121 T HN 0.078 nan 8.240 nan 0.000 0.471 122 F N -0.056 119.906 119.950 0.020 0.000 2.514 122 F HA 0.319 4.846 4.527 -0.000 0.000 0.281 122 F C 1.459 177.162 175.800 -0.163 0.000 1.060 122 F CA -0.162 57.791 58.000 -0.079 0.000 1.397 122 F CB 0.086 39.017 39.000 -0.116 0.000 1.129 122 F HN 0.077 nan 8.300 nan 0.000 0.620 123 N N 0.949 119.655 118.700 0.011 0.000 2.869 123 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 123 N C -0.350 175.147 175.510 -0.022 0.000 1.104 123 N CA 0.037 53.100 53.050 0.022 0.000 0.760 123 N CB -1.007 37.493 38.487 0.022 0.000 1.108 123 N HN 0.090 nan 8.380 nan 0.000 0.555 124 V N -1.187 118.625 119.914 -0.169 0.000 2.788 124 V HA 0.176 4.296 4.120 -0.000 0.000 0.307 124 V C -0.595 175.461 176.094 -0.063 0.000 1.069 124 V CA -0.297 61.859 62.300 -0.240 0.000 1.173 124 V CB 0.843 32.420 31.823 -0.410 0.000 0.925 124 V HN 0.079 nan 8.190 nan 0.000 0.492 125 P HA 0.115 nan 4.420 nan 0.000 0.219 125 P C 0.378 177.711 177.300 0.054 0.000 1.150 125 P CA 1.772 64.871 63.100 -0.001 0.000 0.814 125 P CB 0.346 31.992 31.700 -0.090 0.000 0.787 126 A N -0.215 122.555 122.820 -0.082 0.000 2.549 126 A HA 0.742 5.062 4.320 -0.000 0.000 0.297 126 A C -0.522 176.973 177.584 -0.148 0.000 1.061 126 A CA -0.774 51.241 52.037 -0.037 0.000 0.690 126 A CB 1.346 20.128 19.000 -0.365 0.000 1.287 126 A HN 0.118 nan 8.150 nan 0.000 0.402 127 M N 1.013 120.700 119.600 0.145 0.000 2.644 127 M HA 0.869 5.349 4.480 -0.000 0.000 0.304 127 M C -1.882 174.749 176.300 0.552 0.000 1.215 127 M CA -0.606 54.762 55.300 0.113 0.000 0.871 127 M CB 2.149 34.608 32.600 -0.236 0.000 1.740 127 M HN 0.764 nan 8.290 nan 0.000 0.464 128 Y N 0.988 121.530 120.300 0.404 0.000 2.492 128 Y HA 0.678 5.228 4.550 -0.000 0.000 0.346 128 Y C -1.643 174.371 175.900 0.190 0.000 0.997 128 Y CA -0.933 57.373 58.100 0.345 0.000 1.025 128 Y CB 2.262 40.971 38.460 0.414 0.000 1.263 128 Y HN 0.619 nan 8.280 nan 0.000 0.454 129 V N 5.452 125.300 119.914 -0.110 0.000 2.394 129 V HA 0.808 4.928 4.120 -0.000 0.000 0.282 129 V C 0.036 175.987 176.094 -0.238 0.000 1.031 129 V CA -0.264 61.978 62.300 -0.095 0.000 0.881 129 V CB 0.701 32.489 31.823 -0.059 0.000 0.982 129 V HN 0.867 nan 8.190 nan 0.000 0.451 130 A N 5.080 127.901 122.820 0.002 0.000 2.373 130 A HA 0.998 5.318 4.320 -0.000 0.000 0.291 130 A C -0.988 176.620 177.584 0.040 0.000 1.171 130 A CA -0.677 51.396 52.037 0.060 0.000 0.922 130 A CB 1.107 20.230 19.000 0.206 0.000 1.400 130 A HN 0.655 nan 8.150 nan 0.000 0.474 131 I N 0.236 120.842 120.570 0.061 0.000 2.439 131 I HA 0.265 4.435 4.170 -0.000 0.000 0.283 131 I C 1.035 177.168 176.117 0.026 0.000 1.023 131 I CA -0.085 61.234 61.300 0.032 0.000 1.100 131 I CB 1.558 39.580 38.000 0.036 0.000 1.238 131 I HN 0.860 nan 8.210 nan 0.000 0.445 132 Q N 3.999 123.796 119.800 -0.005 0.000 1.991 132 Q HA -0.343 3.997 4.340 -0.000 0.000 0.213 132 Q C 2.159 178.164 176.000 0.008 0.000 1.022 132 Q CA 2.978 58.779 55.803 -0.004 0.000 0.877 132 Q CB -0.199 28.513 28.738 -0.043 0.000 0.970 132 Q HN 0.894 nan 8.270 nan 0.000 0.414 133 A N -0.171 122.640 122.820 -0.014 0.000 1.978 133 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 133 A C 2.270 179.861 177.584 0.012 0.000 1.170 133 A CA 1.683 53.726 52.037 0.010 0.000 0.636 133 A CB -0.610 18.397 19.000 0.012 0.000 0.810 133 A HN 0.267 nan 8.150 nan 0.000 0.448 134 V N -0.067 119.859 119.914 0.020 0.000 2.323 134 V HA -0.216 3.904 4.120 -0.000 0.000 0.244 134 V C 2.503 178.641 176.094 0.073 0.000 1.041 134 V CA 1.730 64.043 62.300 0.022 0.000 1.025 134 V CB -0.782 31.081 31.823 0.067 0.000 0.656 134 V HN 0.565 nan 8.190 nan 0.000 0.451 135 L N 0.070 121.369 121.223 0.127 0.000 2.083 135 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 135 L C 2.618 179.557 176.870 0.114 0.000 1.083 135 L CA 1.550 56.487 54.840 0.161 0.000 0.752 135 L CB -0.591 41.516 42.059 0.079 0.000 0.899 135 L HN 0.336 nan 8.230 nan 0.000 0.433 136 S N 0.264 116.005 115.700 0.068 0.000 2.382 136 S HA -0.191 4.279 4.470 -0.000 0.000 0.228 136 S C 1.882 176.499 174.600 0.028 0.000 1.027 136 S CA 1.404 59.638 58.200 0.056 0.000 0.991 136 S CB -0.323 62.906 63.200 0.048 0.000 0.823 136 S HN 0.413 nan 8.310 nan 0.000 0.469 137 L N -0.012 121.196 121.223 -0.025 0.000 2.056 137 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 137 L C 2.081 178.862 176.870 -0.148 0.000 1.078 137 L CA 1.564 56.339 54.840 -0.109 0.000 0.749 137 L CB -0.466 41.481 42.059 -0.187 0.000 0.901 137 L HN 0.145 nan 8.230 nan 0.000 0.433 138 Y N 0.637 120.918 120.300 -0.032 0.000 2.128 138 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 138 Y C 2.730 178.603 175.900 -0.045 0.000 1.154 138 Y CA 1.590 59.657 58.100 -0.054 0.000 1.149 138 Y CB -1.042 37.364 38.460 -0.090 0.000 0.976 138 Y HN 0.347 nan 8.280 nan 0.000 0.505 139 A N -1.180 121.710 122.820 0.116 0.000 2.070 139 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 139 A C 2.219 179.836 177.584 0.055 0.000 1.159 139 A CA 1.773 53.853 52.037 0.071 0.000 0.656 139 A CB -0.749 18.296 19.000 0.074 0.000 0.800 139 A HN 0.368 nan 8.150 nan 0.000 0.453 140 S N -1.103 114.619 115.700 0.036 0.000 2.603 140 S HA 0.343 4.813 4.470 -0.000 0.000 0.220 140 S C 1.176 175.783 174.600 0.013 0.000 0.967 140 S CA 0.610 58.823 58.200 0.022 0.000 0.920 140 S CB -0.216 62.987 63.200 0.005 0.000 0.773 140 S HN 1.631 nan 8.310 nan 0.000 0.529 141 G N 3.178 111.988 108.800 0.018 0.000 2.353 141 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.294 141 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.294 141 G C -0.218 174.677 174.900 -0.008 0.000 1.077 141 G CA 0.036 45.147 45.100 0.018 0.000 1.098 141 G HN 0.661 nan 8.290 nan 0.000 0.511 142 R N -1.979 118.489 120.500 -0.053 0.000 2.579 142 R HA 0.580 4.920 4.340 -0.000 0.000 0.260 142 R C 0.817 177.001 176.300 -0.194 0.000 1.103 142 R CA -0.175 55.875 56.100 -0.083 0.000 0.942 142 R CB 0.103 30.364 30.300 -0.066 0.000 1.251 142 R HN 0.428 nan 8.270 nan 0.000 0.450 143 T N -1.701 112.771 114.554 -0.137 0.000 2.985 143 T HA 0.022 4.372 4.350 -0.000 0.000 0.266 143 T C 0.531 175.130 174.700 -0.169 0.000 1.076 143 T CA 0.926 62.912 62.100 -0.191 0.000 1.135 143 T CB 0.021 68.852 68.868 -0.063 0.000 0.890 143 T HN 0.570 nan 8.240 nan 0.000 0.480 144 T N 0.611 115.119 114.554 -0.076 0.000 2.916 144 T HA 0.670 5.020 4.350 -0.000 0.000 0.298 144 T C -0.410 174.274 174.700 -0.026 0.000 1.031 144 T CA -0.291 61.813 62.100 0.007 0.000 0.993 144 T CB 1.845 70.785 68.868 0.121 0.000 1.045 144 T HN 0.698 nan 8.240 nan 0.000 0.454 145 G N 2.065 110.847 108.800 -0.030 0.000 2.351 145 G HA2 0.360 4.320 3.960 -0.000 0.000 0.296 145 G HA3 0.360 4.320 3.960 -0.000 0.000 0.296 145 G C -1.772 173.107 174.900 -0.035 0.000 1.685 145 G CA -0.837 44.242 45.100 -0.035 0.000 0.936 145 G HN 0.705 nan 8.290 nan 0.000 0.714 146 I N 3.003 123.553 120.570 -0.033 0.000 2.337 146 I HA 0.523 4.693 4.170 -0.000 0.000 0.291 146 I C 0.007 176.125 176.117 0.002 0.000 1.046 146 I CA -0.224 61.061 61.300 -0.025 0.000 1.324 146 I CB 0.763 38.736 38.000 -0.045 0.000 1.409 146 I HN 0.235 nan 8.210 nan 0.000 0.494 147 V N 8.418 128.335 119.914 0.005 0.000 2.716 147 V HA 0.296 4.416 4.120 -0.000 0.000 0.304 147 V C -0.047 176.068 176.094 0.035 0.000 1.053 147 V CA -0.773 61.538 62.300 0.020 0.000 0.984 147 V CB 1.986 33.816 31.823 0.011 0.000 1.021 147 V HN 0.622 nan 8.190 nan 0.000 0.467 148 L N 2.914 124.163 121.223 0.044 0.000 2.495 148 L HA 0.489 4.829 4.340 -0.000 0.000 0.248 148 L C -0.277 176.626 176.870 0.056 0.000 1.229 148 L CA -0.067 54.801 54.840 0.046 0.000 0.942 148 L CB 0.674 42.758 42.059 0.041 0.000 1.242 148 L HN 0.620 nan 8.230 nan 0.000 0.484 149 D N 1.787 122.236 120.400 0.081 0.000 2.383 149 D HA 0.092 4.732 4.640 -0.000 0.000 0.245 149 D C -0.129 176.232 176.300 0.102 0.000 1.263 149 D CA 0.142 54.195 54.000 0.087 0.000 0.936 149 D CB 0.739 41.590 40.800 0.086 0.000 1.053 149 D HN 0.485 nan 8.370 nan 0.000 0.507 150 S N 2.371 118.108 115.700 0.061 0.000 2.592 150 S HA 0.559 5.029 4.470 -0.000 0.000 0.305 150 S C 0.940 175.561 174.600 0.036 0.000 1.118 150 S CA -0.690 57.538 58.200 0.047 0.000 1.075 150 S CB 1.088 64.309 63.200 0.034 0.000 1.107 150 S HN 0.328 nan 8.310 nan 0.000 0.503 151 G N 2.176 111.006 108.800 0.049 0.000 2.522 151 G HA2 0.069 4.029 3.960 -0.000 0.000 0.223 151 G HA3 0.069 4.029 3.960 -0.000 0.000 0.223 151 G C 0.503 175.394 174.900 -0.015 0.000 1.565 151 G CA 0.245 45.354 45.100 0.015 0.000 1.053 151 G HN 0.619 nan 8.290 nan 0.000 0.547 152 D N -1.544 118.828 120.400 -0.046 0.000 2.216 152 D HA 0.084 4.724 4.640 -0.000 0.000 0.208 152 D C 2.326 178.556 176.300 -0.117 0.000 0.960 152 D CA 1.346 55.292 54.000 -0.091 0.000 0.861 152 D CB -0.262 40.459 40.800 -0.133 0.000 0.985 152 D HN 0.345 nan 8.370 nan 0.000 0.493 153 G N -0.676 108.056 108.800 -0.114 0.000 3.159 153 G HA2 0.381 4.341 3.960 -0.000 0.000 0.232 153 G HA3 0.381 4.341 3.960 -0.000 0.000 0.232 153 G C -0.098 174.784 174.900 -0.031 0.000 1.116 153 G CA 0.491 45.492 45.100 -0.165 0.000 0.767 153 G HN 0.256 nan 8.290 nan 0.000 0.547 154 V N -3.661 116.257 119.914 0.007 0.000 3.236 154 V HA 0.684 4.804 4.120 -0.000 0.000 0.287 154 V C -0.710 175.370 176.094 -0.023 0.000 1.491 154 V CA -0.946 61.349 62.300 -0.009 0.000 1.037 154 V CB 1.136 32.933 31.823 -0.044 0.000 1.160 154 V HN -0.045 nan 8.190 nan 0.000 0.453 155 T N 0.116 114.613 114.554 -0.095 0.000 2.927 155 T HA 0.719 5.069 4.350 -0.000 0.000 0.281 155 T C -1.076 173.492 174.700 -0.220 0.000 0.998 155 T CA -0.052 62.002 62.100 -0.077 0.000 1.019 155 T CB 0.523 69.348 68.868 -0.072 0.000 1.061 155 T HN 0.980 nan 8.240 nan 0.000 0.518 156 H N 1.933 120.997 119.070 -0.009 0.000 3.172 156 H HA 0.346 4.902 4.556 -0.000 0.000 0.322 156 H C -0.761 174.561 175.328 -0.010 0.000 1.003 156 H CA -0.623 55.421 56.048 -0.008 0.000 1.466 156 H CB 0.615 30.379 29.762 0.002 0.000 1.673 156 H HN 0.551 nan 8.280 nan 0.000 0.512 157 N N 2.325 121.059 118.700 0.058 0.000 2.419 157 N HA 0.431 5.171 4.740 -0.000 0.000 0.264 157 N C -1.110 174.421 175.510 0.035 0.000 1.031 157 N CA -0.416 52.652 53.050 0.030 0.000 0.951 157 N CB 1.724 40.207 38.487 -0.006 0.000 1.101 157 N HN 0.147 nan 8.380 nan 0.000 0.488 158 V N 3.674 123.600 119.914 0.021 0.000 2.498 158 V HA 0.299 4.419 4.120 -0.000 0.000 0.283 158 V C -2.409 173.673 176.094 -0.021 0.000 1.015 158 V CA -1.537 60.766 62.300 0.005 0.000 0.867 158 V CB 1.789 33.624 31.823 0.020 0.000 1.025 158 V HN 0.567 nan 8.190 nan 0.000 0.441 159 P HA 0.253 nan 4.420 nan 0.000 0.264 159 P C -0.184 177.107 177.300 -0.014 0.000 1.537 159 P CA 0.280 63.345 63.100 -0.058 0.000 1.189 159 P CB -0.076 31.564 31.700 -0.100 0.000 1.687 160 I N 3.528 124.098 120.570 -0.000 0.000 2.441 160 I HA 0.192 4.362 4.170 -0.000 0.000 0.287 160 I C 0.070 176.251 176.117 0.108 0.000 1.049 160 I CA -0.273 61.049 61.300 0.036 0.000 1.381 160 I CB 0.266 38.249 38.000 -0.028 0.000 1.409 160 I HN 0.250 nan 8.210 nan 0.000 0.523 161 Y N 5.284 125.577 120.300 -0.012 0.000 2.386 161 Y HA 0.241 4.791 4.550 -0.000 0.000 0.334 161 Y C 0.178 176.098 175.900 0.033 0.000 1.002 161 Y CA -1.942 56.159 58.100 0.001 0.000 1.068 161 Y CB 1.145 39.615 38.460 0.017 0.000 1.203 161 Y HN 0.773 nan 8.280 nan 0.000 0.443 162 E N 3.784 123.972 120.200 -0.019 0.000 2.440 162 E HA -0.249 4.101 4.350 -0.000 0.000 0.246 162 E C 0.901 177.418 176.600 -0.139 0.000 1.165 162 E CA 1.033 57.341 56.400 -0.153 0.000 0.726 162 E CB -1.326 28.161 29.700 -0.355 0.000 1.271 162 E HN 1.261 nan 8.360 nan 0.000 0.397 163 G N -0.861 107.851 108.800 -0.147 0.000 2.147 163 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.244 163 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.244 163 G C -0.516 174.152 174.900 -0.386 0.000 1.005 163 G CA 0.489 45.461 45.100 -0.213 0.000 0.713 163 G HN 0.285 nan 8.290 nan 0.000 0.515 164 Y N -0.095 120.218 120.300 0.022 0.000 2.406 164 Y HA 0.662 5.212 4.550 -0.000 0.000 0.340 164 Y C 0.481 176.396 175.900 0.026 0.000 0.975 164 Y CA -0.952 57.167 58.100 0.032 0.000 1.056 164 Y CB 1.864 40.334 38.460 0.015 0.000 1.210 164 Y HN 0.559 nan 8.280 nan 0.000 0.448 165 A N 4.476 127.426 122.820 0.217 0.000 2.524 165 A HA 0.349 4.669 4.320 -0.000 0.000 0.250 165 A C -0.395 177.232 177.584 0.072 0.000 1.078 165 A CA -0.175 51.927 52.037 0.108 0.000 0.761 165 A CB -0.257 18.791 19.000 0.080 0.000 1.012 165 A HN 0.784 nan 8.150 nan 0.000 0.500 166 L N 5.363 126.586 121.223 -0.000 0.000 2.334 166 L HA 0.177 4.517 4.340 -0.000 0.000 0.286 166 L C -1.538 175.195 176.870 -0.228 0.000 1.108 166 L CA -1.548 53.220 54.840 -0.119 0.000 0.875 166 L CB 1.021 42.977 42.059 -0.171 0.000 1.246 166 L HN 0.568 nan 8.230 nan 0.000 0.439 167 P HA -0.235 nan 4.420 nan 0.000 0.214 167 P C 1.420 178.649 177.300 -0.118 0.000 1.163 167 P CA 1.441 64.489 63.100 -0.088 0.000 0.889 167 P CB -0.082 31.610 31.700 -0.014 0.000 0.790 168 H N -1.388 117.685 119.070 0.005 0.000 2.560 168 H HA 0.161 4.717 4.556 -0.000 0.000 0.283 168 H C 1.122 176.442 175.328 -0.014 0.000 1.028 168 H CA 1.201 57.246 56.048 -0.005 0.000 1.221 168 H CB -0.420 29.335 29.762 -0.011 0.000 1.363 168 H HN 0.100 nan 8.280 nan 0.000 0.594 169 A N 1.293 123.987 122.820 -0.209 0.000 2.431 169 A HA 0.268 4.588 4.320 -0.000 0.000 0.239 169 A C 1.061 178.608 177.584 -0.062 0.000 1.230 169 A CA -0.524 51.459 52.037 -0.090 0.000 0.928 169 A CB 0.072 18.988 19.000 -0.139 0.000 1.006 169 A HN 0.236 nan 8.150 nan 0.000 0.520 170 I N 2.925 123.464 120.570 -0.051 0.000 2.577 170 I HA 0.011 4.181 4.170 -0.000 0.000 0.299 170 I C -0.038 176.094 176.117 0.024 0.000 1.157 170 I CA 0.193 61.495 61.300 0.004 0.000 1.418 170 I CB -0.018 38.000 38.000 0.030 0.000 1.467 170 I HN 0.266 nan 8.210 nan 0.000 0.624 171 M N 6.279 125.880 119.600 0.002 0.000 2.291 171 M HA 0.461 4.941 4.480 -0.000 0.000 0.324 171 M C 0.022 176.273 176.300 -0.082 0.000 1.148 171 M CA -0.092 55.187 55.300 -0.036 0.000 1.104 171 M CB 1.327 33.895 32.600 -0.053 0.000 1.483 171 M HN 0.504 nan 8.290 nan 0.000 0.467 172 R N 1.713 122.112 120.500 -0.168 0.000 2.572 172 R HA 0.496 4.836 4.340 -0.000 0.000 0.273 172 R C -2.517 173.641 176.300 -0.237 0.000 1.168 172 R CA -0.444 55.433 56.100 -0.371 0.000 1.021 172 R CB 1.590 31.680 30.300 -0.350 0.000 1.249 172 R HN 0.810 nan 8.270 nan 0.000 0.423 173 L N 4.185 125.276 121.223 -0.221 0.000 2.356 173 L HA 0.441 4.781 4.340 -0.000 0.000 0.277 173 L C -0.387 176.422 176.870 -0.101 0.000 0.996 173 L CA -0.631 54.124 54.840 -0.142 0.000 0.822 173 L CB 1.903 43.884 42.059 -0.130 0.000 1.256 173 L HN 0.692 nan 8.230 nan 0.000 0.413 174 D N 6.036 126.394 120.400 -0.070 0.000 2.767 174 D HA 0.148 4.788 4.640 -0.000 0.000 0.231 174 D C -0.701 175.634 176.300 0.058 0.000 1.105 174 D CA 0.325 54.339 54.000 0.024 0.000 1.024 174 D CB 0.260 40.995 40.800 -0.108 0.000 1.123 174 D HN 0.055 nan 8.370 nan 0.000 0.470 175 L N 0.179 121.412 121.223 0.016 0.000 2.596 175 L HA 0.553 4.893 4.340 -0.000 0.000 0.265 175 L C -1.296 175.567 176.870 -0.012 0.000 0.962 175 L CA -0.376 54.462 54.840 -0.002 0.000 0.891 175 L CB 1.440 43.478 42.059 -0.034 0.000 1.248 175 L HN 0.065 nan 8.230 nan 0.000 0.410 176 A N 3.408 126.222 122.820 -0.010 0.000 4.616 176 A HA 0.695 5.015 4.320 -0.000 0.000 0.148 176 A C 1.030 178.621 177.584 0.010 0.000 0.866 176 A CA 0.171 52.210 52.037 0.004 0.000 1.392 176 A CB -0.621 18.377 19.000 -0.003 0.000 2.279 176 A HN 1.003 nan 8.150 nan 0.000 1.006 177 G N -0.228 108.571 108.800 -0.002 0.000 2.442 177 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.219 177 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.219 177 G C 1.513 176.406 174.900 -0.012 0.000 1.141 177 G CA 1.578 46.682 45.100 0.008 0.000 0.763 177 G HN 0.673 nan 8.290 nan 0.000 0.554 178 R N 0.424 120.881 120.500 -0.071 0.000 2.056 178 R HA -0.031 4.309 4.340 -0.000 0.000 0.227 178 R C 2.327 178.604 176.300 -0.039 0.000 1.149 178 R CA 1.777 57.821 56.100 -0.094 0.000 0.937 178 R CB -0.333 29.850 30.300 -0.195 0.000 0.835 178 R HN 0.338 nan 8.270 nan 0.000 0.430 179 D N 0.365 120.745 120.400 -0.032 0.000 2.182 179 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 179 D C 1.651 177.979 176.300 0.047 0.000 0.986 179 D CA 0.840 54.843 54.000 0.004 0.000 0.847 179 D CB -0.003 40.794 40.800 -0.005 0.000 0.942 179 D HN 0.143 nan 8.370 nan 0.000 0.467 180 L N 0.612 121.866 121.223 0.052 0.000 2.275 180 L HA -0.098 4.242 4.340 -0.000 0.000 0.215 180 L C 2.502 179.434 176.870 0.102 0.000 1.119 180 L CA 1.337 56.232 54.840 0.091 0.000 0.790 180 L CB -0.879 41.246 42.059 0.111 0.000 0.919 180 L HN 0.249 nan 8.230 nan 0.000 0.443 181 T N -4.388 110.209 114.554 0.072 0.000 2.735 181 T HA -0.117 4.233 4.350 -0.000 0.000 0.256 181 T C 1.611 176.338 174.700 0.045 0.000 1.042 181 T CA 1.039 63.170 62.100 0.052 0.000 1.147 181 T CB -0.488 68.400 68.868 0.032 0.000 0.865 181 T HN 0.132 nan 8.240 nan 0.000 0.421 182 D N 0.374 120.808 120.400 0.057 0.000 2.149 182 D HA -0.071 4.569 4.640 -0.000 0.000 0.198 182 D C 1.712 178.060 176.300 0.081 0.000 0.990 182 D CA 1.008 55.044 54.000 0.060 0.000 0.839 182 D CB -0.661 40.177 40.800 0.063 0.000 0.948 182 D HN 0.431 nan 8.370 nan 0.000 0.460 183 Y N 1.031 121.317 120.300 -0.023 0.000 2.128 183 Y HA -0.197 4.353 4.550 0.000 0.000 0.284 183 Y C 2.163 178.021 175.900 -0.070 0.000 1.154 183 Y CA 0.979 59.053 58.100 -0.044 0.000 1.149 183 Y CB -0.648 37.780 38.460 -0.053 0.000 0.976 183 Y HN -0.034 nan 8.280 nan 0.000 0.505 184 L N -0.273 120.859 121.223 -0.153 0.000 2.079 184 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 184 L C 2.249 178.982 176.870 -0.229 0.000 1.081 184 L CA 1.817 56.510 54.840 -0.245 0.000 0.752 184 L CB -0.639 41.339 42.059 -0.135 0.000 0.896 184 L HN 0.311 nan 8.230 nan 0.000 0.433 185 M N -0.330 119.203 119.600 -0.112 0.000 2.065 185 M HA -0.265 4.215 4.480 -0.000 0.000 0.259 185 M C 2.218 178.480 176.300 -0.064 0.000 1.071 185 M CA 2.587 57.866 55.300 -0.035 0.000 1.109 185 M CB -0.565 32.056 32.600 0.034 0.000 1.313 185 M HN 0.255 nan 8.290 nan 0.000 0.408 186 K N 1.373 121.715 120.400 -0.097 0.000 2.097 186 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 186 K C 1.669 178.164 176.600 -0.175 0.000 1.049 186 K CA 1.928 58.161 56.287 -0.089 0.000 0.933 186 K CB -0.960 31.516 32.500 -0.040 0.000 0.717 186 K HN 0.621 nan 8.250 nan 0.000 0.442 187 I N -1.440 118.921 120.570 -0.350 0.000 2.493 187 I HA -0.128 4.042 4.170 -0.000 0.000 0.254 187 I C 2.118 178.065 176.117 -0.282 0.000 1.160 187 I CA 0.891 61.966 61.300 -0.375 0.000 1.445 187 I CB -0.304 37.324 38.000 -0.620 0.000 1.086 187 I HN 0.043 nan 8.210 nan 0.000 0.433 188 L N 0.980 122.034 121.223 -0.282 0.000 2.179 188 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 188 L C 2.569 179.386 176.870 -0.090 0.000 1.096 188 L CA 1.293 55.952 54.840 -0.301 0.000 0.779 188 L CB -0.343 41.295 42.059 -0.701 0.000 0.922 188 L HN 0.260 nan 8.230 nan 0.000 0.443 189 T N -0.934 113.627 114.554 0.013 0.000 2.915 189 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 189 T C 1.595 176.268 174.700 -0.044 0.000 1.071 189 T CA 1.028 63.162 62.100 0.057 0.000 1.132 189 T CB -0.040 68.876 68.868 0.080 0.000 0.878 189 T HN 0.387 nan 8.240 nan 0.000 0.479 190 E N 0.730 120.877 120.200 -0.089 0.000 2.028 190 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 190 E C 2.291 178.816 176.600 -0.125 0.000 0.984 190 E CA 0.665 57.008 56.400 -0.096 0.000 0.800 190 E CB -0.057 29.581 29.700 -0.102 0.000 0.758 190 E HN 0.122 nan 8.360 nan 0.000 0.448 191 R N 0.144 120.545 120.500 -0.165 0.000 2.235 191 R HA -0.192 4.148 4.340 -0.000 0.000 0.222 191 R C 1.764 177.874 176.300 -0.316 0.000 1.095 191 R CA 2.509 58.482 56.100 -0.212 0.000 0.863 191 R CB -1.015 29.156 30.300 -0.215 0.000 0.824 191 R HN 0.257 nan 8.270 nan 0.000 0.432 192 G N -3.375 105.102 108.800 -0.539 0.000 2.619 192 G HA2 0.194 4.154 3.960 -0.000 0.000 0.201 192 G HA3 0.194 4.154 3.960 -0.000 0.000 0.201 192 G C -0.592 173.912 174.900 -0.660 0.000 1.188 192 G CA 0.132 44.663 45.100 -0.947 0.000 0.663 192 G HN 0.304 nan 8.290 nan 0.000 0.757 193 Y N 1.006 121.397 120.300 0.152 0.000 2.562 193 Y HA 0.542 5.092 4.550 -0.000 0.000 0.343 193 Y C 0.472 176.484 175.900 0.186 0.000 1.025 193 Y CA -1.317 56.884 58.100 0.169 0.000 1.082 193 Y CB 1.598 40.204 38.460 0.243 0.000 1.264 193 Y HN 0.097 nan 8.280 nan 0.000 0.478 194 S N 0.808 116.615 115.700 0.178 0.000 2.898 194 S HA 0.126 4.596 4.470 -0.000 0.000 0.324 194 S C -0.838 173.737 174.600 -0.042 0.000 1.171 194 S CA -0.250 57.994 58.200 0.072 0.000 1.288 194 S CB -1.561 61.642 63.200 0.006 0.000 1.490 194 S HN 0.452 nan 8.310 nan 0.000 0.570 195 F N 3.118 123.104 119.950 0.059 0.000 2.499 195 F HA 0.364 4.891 4.527 0.000 0.000 0.353 195 F C 0.892 176.697 175.800 0.008 0.000 1.196 195 F CA -0.565 57.456 58.000 0.034 0.000 1.244 195 F CB 0.712 39.728 39.000 0.027 0.000 1.577 195 F HN 0.434 nan 8.300 nan 0.000 0.614 196 V N -0.913 119.019 119.914 0.030 0.000 3.408 196 V HA 0.077 4.197 4.120 -0.000 0.000 0.263 196 V C 0.690 176.788 176.094 0.008 0.000 1.503 196 V CA 0.104 62.423 62.300 0.032 0.000 1.046 196 V CB 0.549 32.384 31.823 0.020 0.000 0.851 196 V HN 0.360 nan 8.190 nan 0.000 0.435 197 T N 2.469 117.007 114.554 -0.026 0.000 2.727 197 T HA 0.274 4.624 4.350 -0.000 0.000 0.298 197 T C 1.526 176.217 174.700 -0.016 0.000 0.942 197 T CA 0.809 62.891 62.100 -0.029 0.000 0.997 197 T CB 1.168 70.002 68.868 -0.057 0.000 0.917 197 T HN 0.686 nan 8.240 nan 0.000 0.487 198 T N 2.771 117.320 114.554 -0.008 0.000 2.802 198 T HA -0.410 3.940 4.350 -0.000 0.000 0.240 198 T C 2.137 176.838 174.700 0.003 0.000 1.158 198 T CA 1.914 64.012 62.100 -0.003 0.000 1.120 198 T CB -0.984 67.878 68.868 -0.011 0.000 0.809 198 T HN 0.681 nan 8.240 nan 0.000 0.494 199 A N 1.695 124.514 122.820 -0.002 0.000 1.930 199 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 199 A C 2.187 179.783 177.584 0.020 0.000 1.175 199 A CA 1.690 53.731 52.037 0.007 0.000 0.627 199 A CB -0.765 18.235 19.000 0.001 0.000 0.815 199 A HN 0.727 nan 8.150 nan 0.000 0.443 200 E N -0.757 119.451 120.200 0.014 0.000 2.444 200 E HA -0.252 4.098 4.350 -0.000 0.000 0.204 200 E C 1.921 178.555 176.600 0.056 0.000 1.049 200 E CA 0.803 57.224 56.400 0.036 0.000 0.872 200 E CB -0.143 29.562 29.700 0.008 0.000 0.791 200 E HN 0.539 nan 8.360 nan 0.000 0.548 201 R N 0.999 121.524 120.500 0.043 0.000 2.070 201 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 201 R C 1.953 178.278 176.300 0.042 0.000 1.138 201 R CA 1.508 57.634 56.100 0.044 0.000 0.936 201 R CB 0.059 30.383 30.300 0.040 0.000 0.839 201 R HN 0.038 nan 8.270 nan 0.000 0.429 202 E N 0.172 120.397 120.200 0.043 0.000 2.150 202 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 202 E C 2.094 178.726 176.600 0.053 0.000 0.985 202 E CA 1.082 57.509 56.400 0.044 0.000 0.814 202 E CB -0.129 29.598 29.700 0.044 0.000 0.752 202 E HN 0.467 nan 8.360 nan 0.000 0.466 203 I N 0.536 121.145 120.570 0.065 0.000 2.202 203 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 203 I C 2.032 178.161 176.117 0.020 0.000 1.091 203 I CA 0.917 62.272 61.300 0.092 0.000 1.368 203 I CB -0.154 37.922 38.000 0.125 0.000 1.058 203 I HN -0.102 nan 8.210 nan 0.000 0.410 204 V N 1.498 121.430 119.914 0.030 0.000 3.623 204 V HA -0.049 4.071 4.120 -0.000 0.000 0.271 204 V C 2.198 178.271 176.094 -0.035 0.000 1.248 204 V CA 0.867 63.154 62.300 -0.022 0.000 1.156 204 V CB -1.029 30.828 31.823 0.057 0.000 0.870 204 V HN 0.501 nan 8.190 nan 0.000 0.453 205 R N 0.273 120.769 120.500 -0.005 0.000 2.173 205 R HA 0.031 4.371 4.340 -0.000 0.000 0.208 205 R C 1.682 177.977 176.300 -0.007 0.000 1.035 205 R CA 1.280 57.381 56.100 0.002 0.000 1.004 205 R CB -0.494 29.815 30.300 0.015 0.000 0.917 205 R HN 0.410 nan 8.270 nan 0.000 0.462 206 D N 1.159 121.555 120.400 -0.005 0.000 2.117 206 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 206 D C 1.789 178.069 176.300 -0.034 0.000 0.987 206 D CA 1.612 55.623 54.000 0.018 0.000 0.829 206 D CB 0.057 40.918 40.800 0.101 0.000 0.961 206 D HN 0.291 nan 8.370 nan 0.000 0.460 207 I N 0.276 120.724 120.570 -0.203 0.000 2.118 207 I HA -0.290 3.880 4.170 -0.000 0.000 0.241 207 I C 2.517 178.579 176.117 -0.092 0.000 1.070 207 I CA 1.139 62.258 61.300 -0.302 0.000 1.327 207 I CB -0.395 37.311 38.000 -0.489 0.000 1.034 207 I HN 0.055 nan 8.210 nan 0.000 0.405 208 K N 1.173 121.553 120.400 -0.033 0.000 2.020 208 K HA -0.236 4.084 4.320 -0.000 0.000 0.212 208 K C 1.787 178.476 176.600 0.147 0.000 1.050 208 K CA 1.878 58.226 56.287 0.101 0.000 0.929 208 K CB -0.100 32.471 32.500 0.118 0.000 0.714 208 K HN 0.346 nan 8.250 nan 0.000 0.443 209 E N -0.463 119.758 120.200 0.034 0.000 2.515 209 E HA -0.110 4.240 4.350 -0.000 0.000 0.201 209 E C 0.996 177.601 176.600 0.009 0.000 1.071 209 E CA 0.479 56.860 56.400 -0.032 0.000 0.880 209 E CB 0.356 30.021 29.700 -0.057 0.000 0.828 209 E HN 0.195 nan 8.360 nan 0.000 0.540 210 K N -0.724 119.706 120.400 0.050 0.000 2.642 210 K HA 0.122 4.442 4.320 -0.000 0.000 0.214 210 K C 1.590 178.229 176.600 0.065 0.000 1.451 210 K CA -0.101 56.220 56.287 0.058 0.000 0.917 210 K CB -0.291 32.255 32.500 0.077 0.000 1.779 210 K HN -0.026 nan 8.250 nan 0.000 0.447 211 L N 1.762 123.010 121.223 0.043 0.000 2.291 211 L HA 0.059 4.399 4.340 -0.000 0.000 0.214 211 L C 1.057 177.950 176.870 0.039 0.000 1.120 211 L CA 0.536 55.381 54.840 0.009 0.000 0.799 211 L CB -1.176 40.871 42.059 -0.020 0.000 0.925 211 L HN 0.092 nan 8.230 nan 0.000 0.446 212 C N 0.775 120.162 119.300 0.145 0.000 2.656 212 C HA 0.358 4.818 4.460 -0.000 0.000 0.391 212 C C 0.207 175.461 174.990 0.439 0.000 1.300 212 C CA -0.400 58.791 59.018 0.288 0.000 2.302 212 C CB -0.201 27.695 27.740 0.259 0.000 2.655 212 C HN 0.481 nan 8.230 nan 0.000 0.656 213 Y N -1.351 119.030 120.300 0.135 0.000 2.565 213 Y HA 0.569 5.119 4.550 -0.000 0.000 0.330 213 Y C -1.234 174.718 175.900 0.086 0.000 1.150 213 Y CA -1.929 56.255 58.100 0.140 0.000 1.055 213 Y CB -0.143 38.386 38.460 0.114 0.000 1.337 213 Y HN 0.283 nan 8.280 nan 0.000 0.457 214 V N 3.359 123.281 119.914 0.013 0.000 2.353 214 V HA 0.658 4.778 4.120 -0.000 0.000 0.264 214 V C 0.918 176.820 176.094 -0.319 0.000 1.049 214 V CA -0.279 61.936 62.300 -0.142 0.000 0.896 214 V CB 0.038 31.845 31.823 -0.026 0.000 1.025 214 V HN 1.076 nan 8.190 nan 0.000 0.475 215 A N 4.469 126.954 122.820 -0.559 0.000 2.587 215 A HA 0.146 4.466 4.320 -0.000 0.000 0.235 215 A C 1.027 178.370 177.584 -0.402 0.000 1.044 215 A CA -0.045 51.590 52.037 -0.669 0.000 0.754 215 A CB 0.014 18.465 19.000 -0.916 0.000 0.968 215 A HN 0.869 nan 8.150 nan 0.000 0.509 216 L N 0.950 121.991 121.223 -0.304 0.000 2.478 216 L HA 0.145 4.485 4.340 -0.000 0.000 0.223 216 L C 0.344 177.074 176.870 -0.233 0.000 1.140 216 L CA 1.492 56.187 54.840 -0.242 0.000 0.842 216 L CB -0.069 41.896 42.059 -0.158 0.000 0.953 216 L HN 0.781 nan 8.230 nan 0.000 0.452 217 D N -2.094 118.161 120.400 -0.242 0.000 2.452 217 D HA -0.030 4.610 4.640 -0.000 0.000 0.226 217 D C 0.189 176.368 176.300 -0.201 0.000 1.366 217 D CA -0.319 53.574 54.000 -0.178 0.000 0.986 217 D CB 0.766 41.475 40.800 -0.151 0.000 1.420 217 D HN -0.032 nan 8.370 nan 0.000 0.583 218 F N 4.076 123.883 119.950 -0.239 0.000 2.146 218 F HA -0.034 4.493 4.527 -0.000 0.000 0.298 218 F C 1.796 177.537 175.800 -0.097 0.000 1.096 218 F CA 1.630 59.520 58.000 -0.183 0.000 1.275 218 F CB 0.255 39.246 39.000 -0.015 0.000 1.008 218 F HN 0.401 nan 8.300 nan 0.000 0.480 219 E N 0.185 120.200 120.200 -0.308 0.000 2.051 219 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 219 E C 2.090 178.521 176.600 -0.280 0.000 0.991 219 E CA 1.313 57.505 56.400 -0.346 0.000 0.799 219 E CB -0.419 29.198 29.700 -0.137 0.000 0.748 219 E HN 0.508 nan 8.360 nan 0.000 0.449 220 N N 0.750 119.325 118.700 -0.207 0.000 2.069 220 N HA -0.187 4.553 4.740 -0.000 0.000 0.191 220 N C 1.789 177.182 175.510 -0.195 0.000 1.031 220 N CA 1.025 53.973 53.050 -0.170 0.000 0.852 220 N CB -0.058 38.343 38.487 -0.142 0.000 1.018 220 N HN 0.214 nan 8.380 nan 0.000 0.423 221 E N 0.683 120.704 120.200 -0.298 0.000 2.072 221 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 221 E C 1.906 178.439 176.600 -0.112 0.000 0.985 221 E CA 0.720 56.912 56.400 -0.346 0.000 0.801 221 E CB -0.147 29.023 29.700 -0.883 0.000 0.750 221 E HN 0.229 nan 8.360 nan 0.000 0.452 222 M N 0.620 120.137 119.600 -0.138 0.000 2.213 222 M HA -0.084 4.396 4.480 -0.000 0.000 0.263 222 M C 1.953 178.254 176.300 0.002 0.000 1.062 222 M CA 1.258 56.582 55.300 0.040 0.000 1.105 222 M CB -0.169 32.274 32.600 -0.262 0.000 1.385 222 M HN 0.069 nan 8.290 nan 0.000 0.417 223 A N -1.439 121.338 122.820 -0.072 0.000 1.872 223 A HA -0.093 4.227 4.320 -0.000 0.000 0.214 223 A C 2.123 179.700 177.584 -0.012 0.000 1.187 223 A CA 1.975 53.985 52.037 -0.045 0.000 0.614 223 A CB -1.259 17.699 19.000 -0.070 0.000 0.826 223 A HN 0.499 nan 8.150 nan 0.000 0.442 224 T N 0.863 115.409 114.554 -0.014 0.000 2.737 224 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 224 T C 2.132 176.866 174.700 0.058 0.000 1.040 224 T CA 1.584 63.692 62.100 0.013 0.000 1.142 224 T CB -0.526 68.345 68.868 0.004 0.000 0.861 224 T HN 0.602 nan 8.240 nan 0.000 0.456 225 A N 1.630 124.515 122.820 0.108 0.000 1.892 225 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 225 A C 2.607 180.226 177.584 0.058 0.000 1.188 225 A CA 1.939 54.046 52.037 0.116 0.000 0.631 225 A CB -1.078 18.011 19.000 0.149 0.000 0.822 225 A HN 0.561 nan 8.150 nan 0.000 0.447 226 A N -0.998 121.845 122.820 0.039 0.000 2.167 226 A HA 0.161 4.481 4.320 -0.000 0.000 0.214 226 A C 2.244 179.836 177.584 0.015 0.000 1.151 226 A CA 1.544 53.593 52.037 0.020 0.000 0.735 226 A CB -0.388 18.619 19.000 0.010 0.000 0.802 226 A HN 0.475 nan 8.150 nan 0.000 0.467 227 S N -0.989 114.721 115.700 0.016 0.000 2.355 227 S HA 0.132 4.602 4.470 -0.000 0.000 0.216 227 S C 0.985 175.595 174.600 0.016 0.000 1.037 227 S CA 0.741 58.948 58.200 0.011 0.000 0.955 227 S CB -0.110 63.093 63.200 0.006 0.000 0.877 227 S HN 0.486 nan 8.310 nan 0.000 0.488 228 S N 0.036 115.750 115.700 0.024 0.000 2.538 228 S HA 0.401 4.871 4.470 -0.000 0.000 0.288 228 S C 0.496 175.116 174.600 0.034 0.000 1.108 228 S CA -0.705 57.510 58.200 0.024 0.000 0.971 228 S CB 1.675 64.888 63.200 0.020 0.000 1.041 228 S HN 0.149 nan 8.310 nan 0.000 0.483 229 S N 2.856 118.572 115.700 0.027 0.000 2.488 229 S HA -0.104 4.366 4.470 -0.000 0.000 0.246 229 S C 1.941 176.557 174.600 0.028 0.000 0.992 229 S CA 1.278 59.494 58.200 0.028 0.000 0.963 229 S CB -0.413 62.800 63.200 0.021 0.000 0.754 229 S HN 0.728 nan 8.310 nan 0.000 0.519 230 S N 2.155 117.871 115.700 0.027 0.000 2.406 230 S HA -0.220 4.250 4.470 -0.000 0.000 0.242 230 S C 1.682 176.298 174.600 0.027 0.000 1.079 230 S CA 1.642 59.856 58.200 0.024 0.000 1.133 230 S CB -0.635 62.583 63.200 0.030 0.000 1.005 230 S HN 0.527 nan 8.310 nan 0.000 0.443 231 L N 0.832 122.093 121.223 0.064 0.000 2.156 231 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 231 L C 0.862 177.754 176.870 0.036 0.000 1.095 231 L CA 0.561 55.456 54.840 0.091 0.000 0.770 231 L CB -0.560 41.638 42.059 0.231 0.000 0.914 231 L HN 0.215 nan 8.230 nan 0.000 0.439 232 E N 2.716 122.936 120.200 0.033 0.000 2.498 232 E HA 0.033 4.383 4.350 -0.000 0.000 0.252 232 E C -0.307 176.293 176.600 0.000 0.000 1.025 232 E CA 0.628 57.038 56.400 0.017 0.000 0.938 232 E CB 0.529 30.243 29.700 0.024 0.000 0.947 232 E HN 0.039 nan 8.360 nan 0.000 0.478 233 K N 1.902 122.298 120.400 -0.007 0.000 2.323 233 K HA 0.342 4.662 4.320 -0.000 0.000 0.259 233 K C -0.263 176.353 176.600 0.027 0.000 0.947 233 K CA -0.638 55.649 56.287 -0.001 0.000 0.819 233 K CB 1.932 34.420 32.500 -0.020 0.000 1.109 233 K HN 0.230 nan 8.250 nan 0.000 0.429 234 S N 1.606 117.329 115.700 0.040 0.000 2.617 234 S HA 0.415 4.885 4.470 -0.000 0.000 0.269 234 S C -0.842 173.843 174.600 0.142 0.000 1.292 234 S CA -0.417 57.819 58.200 0.060 0.000 1.010 234 S CB 0.496 63.712 63.200 0.026 0.000 0.944 234 S HN 0.515 nan 8.310 nan 0.000 0.536 235 Y N 0.781 121.065 120.300 -0.025 0.000 2.330 235 Y HA 0.227 4.777 4.550 -0.000 0.000 0.324 235 Y C -0.820 175.080 175.900 0.000 0.000 1.093 235 Y CA -0.512 57.585 58.100 -0.005 0.000 1.103 235 Y CB 0.957 39.424 38.460 0.011 0.000 1.183 235 Y HN 0.654 nan 8.280 nan 0.000 0.433 236 E N 6.597 126.679 120.200 -0.196 0.000 2.220 236 E HA 0.199 4.549 4.350 -0.000 0.000 0.272 236 E C -0.552 175.952 176.600 -0.160 0.000 1.099 236 E CA -0.131 56.175 56.400 -0.157 0.000 0.907 236 E CB 0.668 30.258 29.700 -0.182 0.000 1.022 236 E HN 0.533 nan 8.360 nan 0.000 0.428 237 L N 4.725 125.980 121.223 0.054 0.000 2.473 237 L HA 0.059 4.399 4.340 -0.000 0.000 0.268 237 L C -1.301 175.566 176.870 -0.005 0.000 1.215 237 L CA -1.535 53.363 54.840 0.098 0.000 0.823 237 L CB 0.015 42.113 42.059 0.065 0.000 1.099 237 L HN 0.314 nan 8.230 nan 0.000 0.483 238 P HA -0.201 nan 4.420 nan 0.000 0.219 238 P C 0.732 178.014 177.300 -0.030 0.000 1.144 238 P CA 1.257 64.344 63.100 -0.020 0.000 0.806 238 P CB -0.007 31.691 31.700 -0.004 0.000 0.771 239 D N -2.034 118.346 120.400 -0.033 0.000 2.347 239 D HA 0.010 4.650 4.640 -0.000 0.000 0.213 239 D C 1.457 177.732 176.300 -0.041 0.000 0.985 239 D CA 1.103 55.080 54.000 -0.038 0.000 0.879 239 D CB -0.772 39.999 40.800 -0.048 0.000 0.919 239 D HN 0.238 nan 8.370 nan 0.000 0.526 240 G N 0.239 109.012 108.800 -0.045 0.000 2.179 240 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 240 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 240 G C 0.142 175.012 174.900 -0.050 0.000 0.990 240 G CA 0.044 45.115 45.100 -0.048 0.000 0.646 240 G HN 0.432 nan 8.290 nan 0.000 0.517 241 Q N 1.435 121.203 119.800 -0.054 0.000 2.489 241 Q HA 0.479 4.819 4.340 -0.000 0.000 0.231 241 Q C 0.787 176.748 176.000 -0.065 0.000 1.273 241 Q CA -0.139 55.622 55.803 -0.070 0.000 0.898 241 Q CB 0.258 28.938 28.738 -0.098 0.000 1.545 241 Q HN 0.429 nan 8.270 nan 0.000 0.538 242 V N 6.532 126.409 119.914 -0.061 0.000 2.415 242 V HA -0.030 4.090 4.120 -0.000 0.000 0.252 242 V C 0.659 176.701 176.094 -0.087 0.000 1.043 242 V CA -0.016 62.254 62.300 -0.051 0.000 1.149 242 V CB -1.795 30.003 31.823 -0.042 0.000 1.143 242 V HN 0.602 nan 8.190 nan 0.000 0.478 243 I N 2.213 122.731 120.570 -0.087 0.000 3.244 243 I HA 0.832 5.002 4.170 -0.000 0.000 0.314 243 I C 0.233 176.309 176.117 -0.068 0.000 1.043 243 I CA -0.026 61.134 61.300 -0.234 0.000 1.099 243 I CB 1.537 39.373 38.000 -0.273 0.000 1.449 243 I HN 0.349 nan 8.210 nan 0.000 0.625 244 T N 2.763 117.304 114.554 -0.022 0.000 2.952 244 T HA 0.563 4.913 4.350 -0.000 0.000 0.305 244 T C -1.288 173.458 174.700 0.076 0.000 1.064 244 T CA -0.536 61.592 62.100 0.046 0.000 1.008 244 T CB 0.831 69.730 68.868 0.051 0.000 1.078 244 T HN 0.729 nan 8.240 nan 0.000 0.459 245 I N 3.779 124.349 120.570 -0.001 0.000 2.474 245 I HA 0.762 4.932 4.170 -0.000 0.000 0.294 245 I C 0.513 176.606 176.117 -0.041 0.000 1.005 245 I CA -0.194 61.072 61.300 -0.057 0.000 1.113 245 I CB 1.518 39.426 38.000 -0.154 0.000 1.289 245 I HN 0.793 nan 8.210 nan 0.000 0.436 246 G N 4.571 113.336 108.800 -0.058 0.000 2.542 246 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.208 246 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.208 246 G C 0.823 175.678 174.900 -0.074 0.000 1.976 246 G CA 0.377 45.461 45.100 -0.027 0.000 0.722 246 G HN 0.631 nan 8.290 nan 0.000 0.798 247 N N 1.882 120.485 118.700 -0.162 0.000 2.309 247 N HA -0.118 4.622 4.740 -0.000 0.000 0.182 247 N C 1.689 176.644 175.510 -0.926 0.000 1.018 247 N CA 1.956 54.733 53.050 -0.456 0.000 0.876 247 N CB -0.426 37.894 38.487 -0.278 0.000 0.972 247 N HN 0.505 nan 8.380 nan 0.000 0.434 248 E N 1.522 121.409 120.200 -0.520 0.000 2.204 248 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 248 E C 1.787 178.144 176.600 -0.405 0.000 0.990 248 E CA 0.486 56.586 56.400 -0.500 0.000 0.821 248 E CB -0.662 28.798 29.700 -0.400 0.000 0.750 248 E HN 0.419 nan 8.360 nan 0.000 0.477 249 R N 0.324 120.676 120.500 -0.246 0.000 2.140 249 R HA -0.189 4.151 4.340 -0.000 0.000 0.250 249 R C 2.505 178.881 176.300 0.126 0.000 1.150 249 R CA 2.499 58.592 56.100 -0.011 0.000 0.966 249 R CB -0.668 29.728 30.300 0.160 0.000 0.869 249 R HN 0.450 nan 8.270 nan 0.000 0.445 250 F N -0.804 119.187 119.950 0.068 0.000 2.262 250 F HA 0.177 4.704 4.527 0.000 0.000 0.292 250 F C 2.270 177.959 175.800 -0.184 0.000 1.081 250 F CA 0.079 57.978 58.000 -0.168 0.000 1.355 250 F CB -0.638 38.099 39.000 -0.439 0.000 1.069 250 F HN -0.271 nan 8.300 nan 0.000 0.506 251 R N 0.705 120.875 120.500 -0.549 0.000 2.154 251 R HA -0.227 4.113 4.340 -0.000 0.000 0.248 251 R C 2.254 178.255 176.300 -0.497 0.000 1.155 251 R CA 1.766 57.475 56.100 -0.652 0.000 0.979 251 R CB -0.926 28.902 30.300 -0.786 0.000 0.869 251 R HN 0.653 nan 8.270 nan 0.000 0.452 252 C N 0.795 119.945 119.300 -0.250 0.000 3.440 252 C HA 0.074 4.534 4.460 -0.000 0.000 0.294 252 C C -0.509 174.421 174.990 -0.100 0.000 1.261 252 C CA 0.811 59.806 59.018 -0.039 0.000 1.783 252 C CB -0.944 26.742 27.740 -0.090 0.000 2.126 252 C HN 0.417 nan 8.230 nan 0.000 0.460 253 P HA -0.180 nan 4.420 nan 0.000 0.218 253 P C 1.138 178.369 177.300 -0.116 0.000 1.146 253 P CA 2.267 65.103 63.100 -0.439 0.000 0.820 253 P CB -0.387 30.708 31.700 -1.008 0.000 0.778 254 E N 0.782 120.986 120.200 0.006 0.000 2.219 254 E HA -0.190 4.160 4.350 -0.000 0.000 0.198 254 E C 1.847 178.590 176.600 0.238 0.000 0.998 254 E CA 2.194 58.703 56.400 0.182 0.000 0.818 254 E CB -1.420 28.413 29.700 0.222 0.000 0.741 254 E HN 0.355 nan 8.360 nan 0.000 0.477 255 T N -0.915 113.727 114.554 0.147 0.000 2.718 255 T HA -0.276 4.074 4.350 -0.000 0.000 0.266 255 T C 1.742 176.461 174.700 0.033 0.000 1.033 255 T CA 1.538 63.691 62.100 0.088 0.000 1.151 255 T CB -0.545 68.308 68.868 -0.024 0.000 0.853 255 T HN 0.148 nan 8.240 nan 0.000 0.466 256 L N -0.466 120.767 121.223 0.018 0.000 2.201 256 L HA 0.237 4.577 4.340 -0.000 0.000 0.212 256 L C 2.113 178.833 176.870 -0.250 0.000 1.105 256 L CA 1.377 56.146 54.840 -0.117 0.000 0.775 256 L CB -0.659 41.306 42.059 -0.157 0.000 0.913 256 L HN 0.288 nan 8.230 nan 0.000 0.440 257 F N -1.509 118.474 119.950 0.056 0.000 2.446 257 F HA 0.123 4.650 4.527 -0.000 0.000 0.292 257 F C 1.106 176.957 175.800 0.085 0.000 1.096 257 F CA 0.131 58.201 58.000 0.116 0.000 1.438 257 F CB 0.099 39.124 39.000 0.042 0.000 1.107 257 F HN -0.056 nan 8.300 nan 0.000 0.546 258 Q N 0.531 120.419 119.800 0.147 0.000 2.571 258 Q HA 0.196 4.536 4.340 -0.000 0.000 0.243 258 Q C -2.066 173.901 176.000 -0.056 0.000 1.055 258 Q CA -1.675 54.107 55.803 -0.035 0.000 0.815 258 Q CB 1.393 29.972 28.738 -0.266 0.000 1.151 258 Q HN -0.004 nan 8.270 nan 0.000 0.519 259 P HA -0.197 nan 4.420 nan 0.000 0.221 259 P C 1.444 178.680 177.300 -0.107 0.000 1.145 259 P CA 1.066 64.118 63.100 -0.079 0.000 0.795 259 P CB 0.336 31.987 31.700 -0.083 0.000 0.775 260 S N -1.624 113.989 115.700 -0.144 0.000 2.420 260 S HA -0.202 4.268 4.470 -0.000 0.000 0.237 260 S C 1.636 176.134 174.600 -0.171 0.000 1.023 260 S CA 1.037 59.133 58.200 -0.174 0.000 0.991 260 S CB -1.022 62.040 63.200 -0.229 0.000 0.792 260 S HN -0.052 nan 8.310 nan 0.000 0.488 261 F N 0.898 120.702 119.950 -0.243 0.000 2.269 261 F HA 0.149 4.676 4.527 -0.000 0.000 0.301 261 F C 1.874 177.215 175.800 -0.765 0.000 1.082 261 F CA 0.351 58.126 58.000 -0.376 0.000 1.360 261 F CB -0.326 38.501 39.000 -0.288 0.000 1.041 261 F HN 0.298 nan 8.300 nan 0.000 0.512 262 I N -2.015 118.328 120.570 -0.380 0.000 2.900 262 I HA 0.219 4.389 4.170 -0.000 0.000 0.251 262 I C 1.726 177.723 176.117 -0.199 0.000 1.102 262 I CA 1.215 62.254 61.300 -0.436 0.000 1.457 262 I CB 0.404 38.227 38.000 -0.295 0.000 1.285 262 I HN 0.098 nan 8.210 nan 0.000 0.459 263 G N 0.315 109.037 108.800 -0.130 0.000 3.784 263 G HA2 0.019 3.979 3.960 -0.000 0.000 0.220 263 G HA3 0.019 3.979 3.960 -0.000 0.000 0.220 263 G C 0.102 174.963 174.900 -0.066 0.000 0.895 263 G CA -0.562 44.489 45.100 -0.082 0.000 0.939 263 G HN 0.011 nan 8.290 nan 0.000 0.708 264 M N 0.947 120.504 119.600 -0.072 0.000 2.240 264 M HA 0.365 4.845 4.480 -0.000 0.000 0.333 264 M C 1.357 177.615 176.300 -0.070 0.000 1.110 264 M CA -0.060 55.201 55.300 -0.065 0.000 1.173 264 M CB 1.251 33.811 32.600 -0.066 0.000 1.458 264 M HN 0.202 nan 8.290 nan 0.000 0.458 265 E N 1.193 121.355 120.200 -0.063 0.000 2.190 265 E HA 0.016 4.366 4.350 -0.000 0.000 0.191 265 E C 0.310 176.871 176.600 -0.066 0.000 0.978 265 E CA 0.386 56.749 56.400 -0.061 0.000 0.839 265 E CB 0.218 29.888 29.700 -0.050 0.000 0.787 265 E HN 0.616 nan 8.360 nan 0.000 0.473 266 S N 0.374 116.033 115.700 -0.069 0.000 2.558 266 S HA 0.254 4.724 4.470 -0.000 0.000 0.293 266 S C 0.350 174.900 174.600 -0.083 0.000 1.292 266 S CA 0.051 58.206 58.200 -0.074 0.000 1.063 266 S CB -0.043 63.108 63.200 -0.083 0.000 0.831 266 S HN 0.453 nan 8.310 nan 0.000 0.499 267 A N 4.256 127.026 122.820 -0.084 0.000 2.577 267 A HA 0.472 4.792 4.320 -0.000 0.000 0.233 267 A C 0.988 178.472 177.584 -0.167 0.000 1.076 267 A CA 0.310 52.283 52.037 -0.107 0.000 0.767 267 A CB -0.526 18.407 19.000 -0.112 0.000 1.017 267 A HN 1.114 nan 8.150 nan 0.000 0.511 268 G N -0.733 107.928 108.800 -0.232 0.000 2.535 268 G HA2 0.429 4.389 3.960 -0.000 0.000 0.303 268 G HA3 0.429 4.389 3.960 -0.000 0.000 0.303 268 G C 1.071 175.742 174.900 -0.380 0.000 1.237 268 G CA -0.163 44.800 45.100 -0.227 0.000 0.986 268 G HN 1.270 nan 8.290 nan 0.000 0.494 269 I N -1.432 118.938 120.570 -0.334 0.000 2.248 269 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 269 I C 2.445 178.475 176.117 -0.145 0.000 1.107 269 I CA 2.156 63.282 61.300 -0.291 0.000 1.373 269 I CB -0.780 36.991 38.000 -0.381 0.000 1.055 269 I HN 0.666 nan 8.210 nan 0.000 0.418 270 H N 1.375 120.387 119.070 -0.097 0.000 2.321 270 H HA -0.246 4.310 4.556 -0.000 0.000 0.295 270 H C 1.839 177.235 175.328 0.114 0.000 1.102 270 H CA 2.244 58.351 56.048 0.097 0.000 1.266 270 H CB -0.963 28.927 29.762 0.213 0.000 1.363 270 H HN 0.622 nan 8.280 nan 0.000 0.492 271 E N 0.902 120.853 120.200 -0.414 0.000 2.112 271 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 271 E C 2.269 178.844 176.600 -0.042 0.000 0.979 271 E CA 1.400 57.708 56.400 -0.154 0.000 0.814 271 E CB 0.155 29.689 29.700 -0.276 0.000 0.762 271 E HN 0.696 nan 8.360 nan 0.000 0.460 272 T N -1.951 112.532 114.554 -0.118 0.000 2.881 272 T HA -0.120 4.230 4.350 -0.000 0.000 0.270 272 T C 2.008 176.695 174.700 -0.022 0.000 1.068 272 T CA 1.614 63.671 62.100 -0.071 0.000 1.131 272 T CB -0.458 68.348 68.868 -0.103 0.000 0.871 272 T HN -0.030 nan 8.240 nan 0.000 0.479 273 T N 0.225 114.794 114.554 0.026 0.000 2.812 273 T HA -0.028 4.322 4.350 -0.000 0.000 0.264 273 T C 1.463 176.227 174.700 0.106 0.000 1.042 273 T CA 1.000 63.141 62.100 0.070 0.000 1.140 273 T CB -0.563 68.373 68.868 0.113 0.000 0.870 273 T HN 0.545 nan 8.240 nan 0.000 0.445 274 Y N 3.540 123.880 120.300 0.067 0.000 2.145 274 Y HA -0.148 4.402 4.550 -0.000 0.000 0.286 274 Y C 2.104 178.038 175.900 0.056 0.000 1.145 274 Y CA 2.122 60.282 58.100 0.101 0.000 1.148 274 Y CB -0.635 37.880 38.460 0.092 0.000 0.981 274 Y HN 0.463 nan 8.280 nan 0.000 0.507 275 N N -0.362 118.251 118.700 -0.145 0.000 2.512 275 N HA -0.105 4.635 4.740 -0.000 0.000 0.183 275 N C 1.374 176.790 175.510 -0.156 0.000 1.073 275 N CA 1.269 54.199 53.050 -0.199 0.000 0.911 275 N CB -0.840 37.611 38.487 -0.061 0.000 0.964 275 N HN 0.387 nan 8.380 nan 0.000 0.447 276 S N 0.448 116.079 115.700 -0.114 0.000 2.387 276 S HA 0.116 4.586 4.470 -0.000 0.000 0.221 276 S C 1.906 176.435 174.600 -0.118 0.000 1.041 276 S CA 0.223 58.369 58.200 -0.089 0.000 0.959 276 S CB -0.713 62.449 63.200 -0.063 0.000 0.843 276 S HN 0.249 nan 8.310 nan 0.000 0.488 277 I N 1.458 121.939 120.570 -0.149 0.000 2.361 277 I HA -0.141 4.029 4.170 -0.000 0.000 0.251 277 I C 2.571 178.554 176.117 -0.223 0.000 1.133 277 I CA 0.972 62.150 61.300 -0.203 0.000 1.413 277 I CB -0.393 37.467 38.000 -0.234 0.000 1.073 277 I HN 0.255 nan 8.210 nan 0.000 0.424 278 M N 0.458 119.888 119.600 -0.283 0.000 2.086 278 M HA -0.162 4.318 4.480 -0.000 0.000 0.261 278 M C 2.078 178.305 176.300 -0.122 0.000 1.067 278 M CA 1.656 56.810 55.300 -0.244 0.000 1.116 278 M CB -0.996 31.384 32.600 -0.365 0.000 1.348 278 M HN 0.091 nan 8.290 nan 0.000 0.407 279 K N -0.104 120.252 120.400 -0.073 0.000 2.442 279 K HA -0.034 4.286 4.320 -0.000 0.000 0.199 279 K C 0.906 177.591 176.600 0.142 0.000 1.044 279 K CA 0.219 56.533 56.287 0.045 0.000 0.941 279 K CB -1.103 31.477 32.500 0.133 0.000 0.759 279 K HN 0.376 nan 8.250 nan 0.000 0.472 280 C N 1.656 120.975 119.300 0.032 0.000 2.480 280 C HA 0.140 4.600 4.460 -0.000 0.000 0.358 280 C C 0.539 175.519 174.990 -0.016 0.000 1.309 280 C CA -1.040 57.994 59.018 0.026 0.000 2.465 280 C CB 0.222 27.907 27.740 -0.091 0.000 2.379 280 C HN 0.403 nan 8.230 nan 0.000 0.642 281 D N 0.458 120.844 120.400 -0.024 0.000 2.414 281 D HA 0.104 4.744 4.640 -0.000 0.000 0.242 281 D C 1.047 177.304 176.300 -0.072 0.000 1.129 281 D CA -0.067 53.908 54.000 -0.041 0.000 0.885 281 D CB 0.357 41.137 40.800 -0.032 0.000 1.198 281 D HN 0.484 nan 8.370 nan 0.000 0.437 282 I N 1.565 122.105 120.570 -0.049 0.000 2.236 282 I HA -0.345 3.825 4.170 -0.000 0.000 0.249 282 I C 1.154 177.238 176.117 -0.056 0.000 1.102 282 I CA 1.664 62.939 61.300 -0.041 0.000 1.365 282 I CB 0.134 38.126 38.000 -0.012 0.000 1.051 282 I HN 0.390 nan 8.210 nan 0.000 0.420 283 D N 0.710 121.073 120.400 -0.062 0.000 2.088 283 D HA -0.227 4.413 4.640 -0.000 0.000 0.191 283 D C 1.959 178.170 176.300 -0.148 0.000 0.992 283 D CA 1.629 55.583 54.000 -0.077 0.000 0.831 283 D CB -0.292 40.474 40.800 -0.057 0.000 0.973 283 D HN 0.372 nan 8.370 nan 0.000 0.447 284 I N 1.604 122.030 120.570 -0.240 0.000 3.083 284 I HA -0.137 4.033 4.170 -0.000 0.000 0.273 284 I C 1.998 177.932 176.117 -0.304 0.000 1.297 284 I CA 0.620 61.697 61.300 -0.371 0.000 1.452 284 I CB -0.289 37.340 38.000 -0.619 0.000 1.078 284 I HN -0.087 nan 8.210 nan 0.000 0.484 285 R N 0.089 120.429 120.500 -0.266 0.000 2.120 285 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 285 R C 2.102 178.159 176.300 -0.404 0.000 1.123 285 R CA 1.139 57.001 56.100 -0.397 0.000 0.975 285 R CB -0.313 29.803 30.300 -0.305 0.000 0.866 285 R HN 0.365 nan 8.270 nan 0.000 0.446 286 K N 0.352 120.670 120.400 -0.137 0.000 2.097 286 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 286 K C 1.368 177.970 176.600 0.003 0.000 1.050 286 K CA 1.339 57.638 56.287 0.019 0.000 0.938 286 K CB 0.074 32.604 32.500 0.051 0.000 0.718 286 K HN 0.147 nan 8.250 nan 0.000 0.442 287 D N 0.894 121.250 120.400 -0.073 0.000 2.123 287 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 287 D C 1.883 178.151 176.300 -0.055 0.000 0.976 287 D CA 0.728 54.699 54.000 -0.049 0.000 0.831 287 D CB -0.214 40.544 40.800 -0.071 0.000 0.974 287 D HN -0.032 nan 8.370 nan 0.000 0.469 288 L N 0.516 121.655 121.223 -0.141 0.000 2.013 288 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 288 L C 2.300 179.138 176.870 -0.053 0.000 1.073 288 L CA 1.469 56.219 54.840 -0.151 0.000 0.753 288 L CB -1.256 40.630 42.059 -0.288 0.000 0.890 288 L HN 0.105 nan 8.230 nan 0.000 0.432 289 Y N -0.776 119.526 120.300 0.003 0.000 2.333 289 Y HA -0.115 4.435 4.550 -0.000 0.000 0.290 289 Y C 2.368 178.279 175.900 0.018 0.000 1.144 289 Y CA 0.648 58.760 58.100 0.021 0.000 1.228 289 Y CB -1.054 37.423 38.460 0.027 0.000 0.985 289 Y HN 0.185 nan 8.280 nan 0.000 0.542 290 A N -0.744 122.164 122.820 0.147 0.000 2.095 290 A HA 0.031 4.351 4.320 -0.000 0.000 0.212 290 A C 1.280 178.901 177.584 0.062 0.000 1.162 290 A CA 0.434 52.526 52.037 0.091 0.000 0.753 290 A CB -0.195 18.844 19.000 0.065 0.000 0.840 290 A HN 0.361 nan 8.150 nan 0.000 0.468 291 N N 1.145 119.872 118.700 0.045 0.000 2.535 291 N HA 0.038 4.778 4.740 -0.000 0.000 0.294 291 N C -0.870 174.658 175.510 0.029 0.000 1.408 291 N CA -0.149 52.917 53.050 0.027 0.000 0.927 291 N CB 0.256 38.747 38.487 0.006 0.000 1.276 291 N HN 0.262 nan 8.380 nan 0.000 0.505 292 N N 1.683 120.416 118.700 0.055 0.000 2.402 292 N HA 0.096 4.836 4.740 -0.000 0.000 0.252 292 N C -0.941 174.601 175.510 0.054 0.000 1.118 292 N CA 0.050 53.137 53.050 0.061 0.000 0.945 292 N CB 0.957 39.507 38.487 0.104 0.000 1.147 292 N HN -0.108 nan 8.380 nan 0.000 0.495 293 V N 5.475 125.412 119.914 0.038 0.000 2.370 293 V HA 0.326 4.446 4.120 -0.000 0.000 0.283 293 V C 0.716 176.837 176.094 0.045 0.000 1.023 293 V CA -0.629 61.694 62.300 0.038 0.000 0.857 293 V CB 1.372 33.208 31.823 0.023 0.000 0.985 293 V HN 0.577 nan 8.190 nan 0.000 0.443 294 M N 3.693 123.326 119.600 0.054 0.000 2.200 294 M HA 0.357 4.837 4.480 -0.000 0.000 0.355 294 M C 0.228 176.556 176.300 0.047 0.000 1.283 294 M CA 0.701 56.035 55.300 0.056 0.000 1.124 294 M CB 1.207 33.849 32.600 0.070 0.000 1.625 294 M HN 0.689 nan 8.290 nan 0.000 0.463 295 S N 1.314 117.041 115.700 0.044 0.000 2.632 295 S HA 0.943 5.413 4.470 -0.000 0.000 0.289 295 S C -0.229 174.390 174.600 0.033 0.000 1.115 295 S CA 0.334 58.558 58.200 0.040 0.000 0.889 295 S CB 1.849 65.075 63.200 0.044 0.000 1.116 295 S HN 1.108 nan 8.310 nan 0.000 0.486 296 G N 1.344 110.157 108.800 0.021 0.000 2.472 296 G HA2 0.049 4.009 3.960 -0.000 0.000 0.205 296 G HA3 0.049 4.009 3.960 -0.000 0.000 0.205 296 G C 0.655 175.533 174.900 -0.037 0.000 1.270 296 G CA 0.188 45.291 45.100 0.006 0.000 0.974 296 G HN 1.437 nan 8.290 nan 0.000 0.542 297 G N -1.586 107.186 108.800 -0.047 0.000 2.439 297 G HA2 0.240 4.200 3.960 -0.000 0.000 0.212 297 G HA3 0.240 4.200 3.960 -0.000 0.000 0.212 297 G C 1.691 176.531 174.900 -0.099 0.000 1.199 297 G CA 2.121 47.167 45.100 -0.090 0.000 0.807 297 G HN 1.359 nan 8.290 nan 0.000 0.537 298 T N 1.639 116.174 114.554 -0.032 0.000 3.155 298 T HA -0.040 4.310 4.350 -0.000 0.000 0.264 298 T C 2.395 177.146 174.700 0.084 0.000 1.160 298 T CA 1.517 63.642 62.100 0.040 0.000 1.075 298 T CB -0.353 68.592 68.868 0.128 0.000 0.921 298 T HN 0.515 nan 8.240 nan 0.000 0.533 299 T N -0.253 114.316 114.554 0.025 0.000 3.160 299 T HA 0.123 4.473 4.350 -0.000 0.000 0.257 299 T C 1.878 176.581 174.700 0.004 0.000 1.147 299 T CA 0.036 62.173 62.100 0.061 0.000 1.064 299 T CB -0.340 68.556 68.868 0.046 0.000 0.949 299 T HN 0.110 nan 8.240 nan 0.000 0.526 300 M N 0.739 120.236 119.600 -0.171 0.000 2.149 300 M HA 0.065 4.545 4.480 -0.000 0.000 0.261 300 M C 0.154 176.385 176.300 -0.115 0.000 1.064 300 M CA 0.792 55.955 55.300 -0.229 0.000 1.102 300 M CB -1.065 31.290 32.600 -0.409 0.000 1.369 300 M HN 0.332 nan 8.290 nan 0.000 0.408 301 Y N 0.733 121.076 120.300 0.071 0.000 2.610 301 Y HA 0.063 4.613 4.550 -0.000 0.000 0.332 301 Y C -1.727 174.238 175.900 0.107 0.000 1.201 301 Y CA -2.126 56.032 58.100 0.097 0.000 1.465 301 Y CB -0.996 37.535 38.460 0.119 0.000 1.283 301 Y HN 0.094 nan 8.280 nan 0.000 0.563 302 P HA 0.061 nan 4.420 nan 0.000 0.261 302 P C 0.728 178.156 177.300 0.212 0.000 1.203 302 P CA 1.738 64.970 63.100 0.219 0.000 0.767 302 P CB 0.332 32.165 31.700 0.222 0.000 0.785 303 G N 3.627 112.511 108.800 0.140 0.000 2.232 303 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.226 303 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.226 303 G C 0.949 175.893 174.900 0.075 0.000 0.996 303 G CA 0.135 45.282 45.100 0.078 0.000 0.626 303 G HN 0.545 nan 8.290 nan 0.000 0.509 304 I N 1.232 121.896 120.570 0.157 0.000 2.361 304 I HA 0.083 4.253 4.170 -0.000 0.000 0.251 304 I C 2.803 179.050 176.117 0.217 0.000 1.133 304 I CA 2.171 63.610 61.300 0.231 0.000 1.413 304 I CB -0.170 38.021 38.000 0.319 0.000 1.073 304 I HN 0.425 nan 8.210 nan 0.000 0.424 305 A N 0.726 123.633 122.820 0.145 0.000 1.825 305 A HA -0.231 4.089 4.320 -0.000 0.000 0.214 305 A C 1.889 179.524 177.584 0.085 0.000 1.206 305 A CA 1.996 54.104 52.037 0.119 0.000 0.609 305 A CB -0.960 18.092 19.000 0.087 0.000 0.851 305 A HN 0.432 nan 8.150 nan 0.000 0.445 306 D N -0.617 119.809 120.400 0.043 0.000 2.172 306 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 306 D C 1.985 178.260 176.300 -0.042 0.000 0.999 306 D CA 1.661 55.663 54.000 0.003 0.000 0.856 306 D CB -0.361 40.434 40.800 -0.008 0.000 0.934 306 D HN 0.335 nan 8.370 nan 0.000 0.453 307 R N 0.152 120.598 120.500 -0.089 0.000 2.080 307 R HA -0.073 4.268 4.340 -0.000 0.000 0.236 307 R C 2.163 178.371 176.300 -0.153 0.000 1.137 307 R CA 1.110 57.046 56.100 -0.272 0.000 0.943 307 R CB -0.605 29.372 30.300 -0.539 0.000 0.846 307 R HN 0.084 nan 8.270 nan 0.000 0.431 308 M N 0.552 120.243 119.600 0.152 0.000 2.082 308 M HA -0.262 4.218 4.480 -0.000 0.000 0.258 308 M C 2.285 178.677 176.300 0.153 0.000 1.071 308 M CA 2.056 57.549 55.300 0.322 0.000 1.103 308 M CB -1.142 31.642 32.600 0.305 0.000 1.307 308 M HN 0.391 nan 8.290 nan 0.000 0.409 309 Q N 0.263 120.114 119.800 0.084 0.000 2.014 309 Q HA -0.269 4.071 4.340 -0.000 0.000 0.207 309 Q C 2.119 178.118 176.000 -0.001 0.000 0.993 309 Q CA 2.469 58.296 55.803 0.040 0.000 0.850 309 Q CB -0.219 28.534 28.738 0.024 0.000 0.916 309 Q HN 0.450 nan 8.270 nan 0.000 0.417 310 K N -0.047 120.332 120.400 -0.035 0.000 2.034 310 K HA -0.249 4.071 4.320 -0.000 0.000 0.214 310 K C 1.924 178.479 176.600 -0.075 0.000 1.051 310 K CA 1.872 58.117 56.287 -0.070 0.000 0.931 310 K CB -0.133 32.302 32.500 -0.108 0.000 0.715 310 K HN 0.236 nan 8.250 nan 0.000 0.446 311 E N 0.476 120.631 120.200 -0.076 0.000 2.085 311 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 311 E C 1.961 178.564 176.600 0.004 0.000 0.994 311 E CA 1.287 57.642 56.400 -0.073 0.000 0.801 311 E CB -0.103 29.563 29.700 -0.058 0.000 0.743 311 E HN 0.472 nan 8.360 nan 0.000 0.453 312 I N 0.729 121.327 120.570 0.046 0.000 3.059 312 I HA -0.070 4.100 4.170 -0.000 0.000 0.270 312 I C 1.995 178.068 176.117 -0.073 0.000 1.238 312 I CA 0.728 62.045 61.300 0.028 0.000 1.478 312 I CB -1.696 36.352 38.000 0.080 0.000 1.097 312 I HN -0.066 nan 8.210 nan 0.000 0.455 313 T N 1.803 116.312 114.554 -0.074 0.000 2.777 313 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 313 T C 2.214 176.853 174.700 -0.103 0.000 1.040 313 T CA 1.518 63.561 62.100 -0.096 0.000 1.141 313 T CB -0.173 68.650 68.868 -0.075 0.000 0.868 313 T HN 0.446 nan 8.240 nan 0.000 0.444 314 A N 1.516 124.279 122.820 -0.094 0.000 1.877 314 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 314 A C 2.297 179.796 177.584 -0.141 0.000 1.186 314 A CA 1.236 53.214 52.037 -0.099 0.000 0.620 314 A CB -0.937 18.012 19.000 -0.085 0.000 0.822 314 A HN 0.467 nan 8.150 nan 0.000 0.443 315 L N -0.659 120.461 121.223 -0.172 0.000 2.191 315 L HA -0.035 4.305 4.340 -0.000 0.000 0.212 315 L C 1.588 178.207 176.870 -0.419 0.000 1.103 315 L CA 0.408 55.031 54.840 -0.363 0.000 0.769 315 L CB -0.547 41.283 42.059 -0.383 0.000 0.908 315 L HN 0.408 nan 8.230 nan 0.000 0.438 316 A N -0.225 122.447 122.820 -0.246 0.000 2.327 316 A HA 0.489 4.809 4.320 -0.000 0.000 0.283 316 A C -2.169 175.338 177.584 -0.128 0.000 1.127 316 A CA -1.287 50.634 52.037 -0.193 0.000 0.810 316 A CB -0.114 18.719 19.000 -0.277 0.000 1.066 316 A HN -0.068 nan 8.150 nan 0.000 0.492 317 P HA 0.036 nan 4.420 nan 0.000 0.268 317 P C 1.135 178.406 177.300 -0.049 0.000 1.208 317 P CA 0.472 63.551 63.100 -0.036 0.000 0.777 317 P CB 0.648 32.355 31.700 0.011 0.000 0.875 318 S N 0.452 116.130 115.700 -0.037 0.000 2.392 318 S HA -0.249 4.221 4.470 -0.000 0.000 0.232 318 S C 1.710 176.288 174.600 -0.037 0.000 1.041 318 S CA 2.202 60.378 58.200 -0.039 0.000 1.026 318 S CB -1.975 61.210 63.200 -0.026 0.000 0.845 318 S HN 0.659 nan 8.310 nan 0.000 0.465 319 T N -0.021 114.519 114.554 -0.023 0.000 2.746 319 T HA 0.071 4.421 4.350 -0.000 0.000 0.267 319 T C 0.720 175.405 174.700 -0.024 0.000 1.039 319 T CA 0.637 62.729 62.100 -0.014 0.000 1.142 319 T CB -0.746 68.125 68.868 0.006 0.000 0.866 319 T HN 0.290 nan 8.240 nan 0.000 0.444 320 M N 2.497 122.068 119.600 -0.050 0.000 2.292 320 M HA 0.271 4.751 4.480 -0.000 0.000 0.342 320 M C 0.119 176.322 176.300 -0.162 0.000 1.538 320 M CA 0.064 55.313 55.300 -0.086 0.000 1.163 320 M CB 0.331 32.843 32.600 -0.146 0.000 1.823 320 M HN 0.130 nan 8.290 nan 0.000 0.462 321 K N 4.589 124.948 120.400 -0.069 0.000 2.312 321 K HA 0.297 4.617 4.320 -0.000 0.000 0.287 321 K C -0.901 175.670 176.600 -0.048 0.000 1.062 321 K CA -0.434 55.821 56.287 -0.054 0.000 0.934 321 K CB 0.521 33.020 32.500 -0.001 0.000 1.027 321 K HN 0.543 nan 8.250 nan 0.000 0.478 322 I N 4.056 124.578 120.570 -0.079 0.000 2.396 322 I HA 0.248 4.418 4.170 -0.000 0.000 0.292 322 I C 0.008 176.150 176.117 0.042 0.000 0.999 322 I CA -0.225 61.069 61.300 -0.010 0.000 1.310 322 I CB 0.934 38.910 38.000 -0.039 0.000 1.404 322 I HN 0.648 nan 8.210 nan 0.000 0.496 323 K N 6.747 127.197 120.400 0.085 0.000 2.640 323 K HA 0.430 4.750 4.320 -0.000 0.000 0.245 323 K C -1.277 175.369 176.600 0.076 0.000 0.962 323 K CA -0.556 55.771 56.287 0.068 0.000 0.896 323 K CB 1.243 33.778 32.500 0.059 0.000 1.147 323 K HN 0.388 nan 8.250 nan 0.000 0.445 324 I N 5.397 126.009 120.570 0.071 0.000 2.371 324 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 324 I C 0.068 176.221 176.117 0.060 0.000 1.028 324 I CA -0.785 60.559 61.300 0.074 0.000 1.345 324 I CB 0.642 38.693 38.000 0.085 0.000 1.407 324 I HN 0.487 nan 8.210 nan 0.000 0.501 325 I N 5.719 126.322 120.570 0.055 0.000 2.330 325 I HA 0.331 4.501 4.170 -0.000 0.000 0.286 325 I C 0.661 176.808 176.117 0.049 0.000 1.025 325 I CA -0.193 61.135 61.300 0.047 0.000 1.197 325 I CB 1.287 39.310 38.000 0.038 0.000 1.358 325 I HN 0.620 nan 8.210 nan 0.000 0.467 326 A N 8.359 131.209 122.820 0.050 0.000 2.396 326 A HA 0.617 4.937 4.320 -0.000 0.000 0.279 326 A C -2.298 175.312 177.584 0.043 0.000 1.165 326 A CA -1.068 50.999 52.037 0.050 0.000 0.824 326 A CB -0.644 18.387 19.000 0.053 0.000 1.100 326 A HN 0.431 nan 8.150 nan 0.000 0.516 327 P HA 0.249 nan 4.420 nan 0.000 0.275 327 P C -2.011 175.314 177.300 0.043 0.000 1.227 327 P CA -1.230 61.897 63.100 0.045 0.000 0.781 327 P CB 0.592 32.322 31.700 0.050 0.000 0.906 328 P HA -0.181 nan 4.420 nan 0.000 0.214 328 P C 1.151 178.487 177.300 0.059 0.000 1.163 328 P CA 1.401 64.530 63.100 0.049 0.000 0.883 328 P CB -0.119 31.613 31.700 0.053 0.000 0.788 329 E N 1.135 121.388 120.200 0.088 0.000 2.511 329 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 329 E C 1.642 178.295 176.600 0.087 0.000 1.066 329 E CA 0.318 56.800 56.400 0.137 0.000 0.871 329 E CB -0.815 29.007 29.700 0.204 0.000 0.863 329 E HN 0.349 nan 8.360 nan 0.000 0.520 330 R N 1.774 122.297 120.500 0.038 0.000 2.234 330 R HA -0.264 4.076 4.340 -0.000 0.000 0.262 330 R C 1.935 178.226 176.300 -0.016 0.000 1.150 330 R CA 2.152 58.262 56.100 0.017 0.000 0.981 330 R CB -0.857 29.444 30.300 0.001 0.000 0.899 330 R HN 0.101 nan 8.270 nan 0.000 0.458 331 K N -0.942 119.381 120.400 -0.128 0.000 2.504 331 K HA -0.068 4.252 4.320 -0.000 0.000 0.195 331 K C 0.448 176.967 176.600 -0.135 0.000 1.036 331 K CA 0.771 56.931 56.287 -0.211 0.000 0.984 331 K CB 0.203 32.458 32.500 -0.409 0.000 0.788 331 K HN 0.323 nan 8.250 nan 0.000 0.488 332 Y N -1.498 118.834 120.300 0.054 0.000 2.453 332 Y HA 0.208 4.758 4.550 -0.000 0.000 0.247 332 Y C 1.905 177.896 175.900 0.151 0.000 1.124 332 Y CA -0.416 57.743 58.100 0.099 0.000 1.243 332 Y CB 0.406 38.918 38.460 0.087 0.000 1.213 332 Y HN -0.071 nan 8.280 nan 0.000 0.523 333 S N -0.020 115.826 115.700 0.244 0.000 2.370 333 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 333 S C 2.278 176.974 174.600 0.161 0.000 1.033 333 S CA 1.552 59.861 58.200 0.181 0.000 1.011 333 S CB -0.660 62.608 63.200 0.114 0.000 0.852 333 S HN 0.354 nan 8.310 nan 0.000 0.457 334 V N 0.172 120.180 119.914 0.156 0.000 2.469 334 V HA -0.162 3.958 4.120 -0.000 0.000 0.251 334 V C 1.658 177.836 176.094 0.140 0.000 1.064 334 V CA 1.798 64.173 62.300 0.124 0.000 1.066 334 V CB -0.431 31.456 31.823 0.106 0.000 0.667 334 V HN 0.769 nan 8.190 nan 0.000 0.461 335 W N 0.080 121.420 121.300 0.066 0.000 2.409 335 W HA -0.074 4.586 4.660 0.000 0.000 0.299 335 W C 2.135 178.667 176.519 0.021 0.000 1.203 335 W CA 1.761 59.130 57.345 0.040 0.000 1.298 335 W CB -0.027 29.453 29.460 0.034 0.000 1.127 335 W HN 0.208 nan 8.180 nan 0.000 0.528 336 I N 0.615 121.299 120.570 0.189 0.000 2.133 336 I HA -0.138 4.032 4.170 -0.000 0.000 0.238 336 I C 2.581 178.609 176.117 -0.148 0.000 1.074 336 I CA 1.954 63.314 61.300 0.099 0.000 1.342 336 I CB -2.134 35.978 38.000 0.188 0.000 1.053 336 I HN 0.173 nan 8.210 nan 0.000 0.404 337 G N 0.463 109.221 108.800 -0.070 0.000 2.470 337 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.220 337 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.220 337 G C 1.708 176.463 174.900 -0.242 0.000 1.121 337 G CA 0.878 45.919 45.100 -0.098 0.000 0.766 337 G HN 0.520 nan 8.290 nan 0.000 0.553 338 G N 0.507 109.123 108.800 -0.307 0.000 2.414 338 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.215 338 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.215 338 G C 2.073 176.642 174.900 -0.551 0.000 1.188 338 G CA 1.520 46.376 45.100 -0.407 0.000 0.783 338 G HN 0.492 nan 8.290 nan 0.000 0.537 339 S N 0.454 115.715 115.700 -0.730 0.000 2.353 339 S HA -0.110 4.360 4.470 -0.000 0.000 0.222 339 S C 2.460 176.816 174.600 -0.407 0.000 1.035 339 S CA 1.383 59.196 58.200 -0.646 0.000 1.025 339 S CB -0.373 62.257 63.200 -0.949 0.000 0.902 339 S HN 0.343 nan 8.310 nan 0.000 0.440 340 I N 1.021 121.381 120.570 -0.351 0.000 2.208 340 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 340 I C 2.449 178.345 176.117 -0.369 0.000 1.097 340 I CA 1.121 62.264 61.300 -0.262 0.000 1.363 340 I CB -0.439 37.453 38.000 -0.180 0.000 1.051 340 I HN 0.338 nan 8.210 nan 0.000 0.413 341 L N 1.194 122.105 121.223 -0.521 0.000 2.017 341 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 341 L C 2.560 178.730 176.870 -1.166 0.000 1.073 341 L CA 2.135 56.493 54.840 -0.803 0.000 0.745 341 L CB -0.715 40.793 42.059 -0.919 0.000 0.894 341 L HN 0.187 nan 8.230 nan 0.000 0.432 342 A N -2.049 120.136 122.820 -1.058 0.000 2.019 342 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 342 A C 2.471 179.881 177.584 -0.289 0.000 1.164 342 A CA 1.651 53.155 52.037 -0.888 0.000 0.644 342 A CB -0.804 17.987 19.000 -0.349 0.000 0.805 342 A HN 0.483 nan 8.150 nan 0.000 0.449 343 S N -0.830 114.733 115.700 -0.229 0.000 2.562 343 S HA 0.179 4.649 4.470 -0.000 0.000 0.221 343 S C 0.698 175.239 174.600 -0.099 0.000 0.975 343 S CA -0.304 57.849 58.200 -0.077 0.000 0.918 343 S CB -0.531 62.636 63.200 -0.056 0.000 0.772 343 S HN 0.446 nan 8.310 nan 0.000 0.531 344 L N 3.207 124.308 121.223 -0.204 0.000 2.388 344 L HA 0.075 4.415 4.340 -0.000 0.000 0.252 344 L C 1.611 178.453 176.870 -0.047 0.000 1.357 344 L CA 0.131 54.887 54.840 -0.140 0.000 1.214 344 L CB -0.857 41.075 42.059 -0.212 0.000 1.392 344 L HN 0.513 nan 8.230 nan 0.000 0.432 345 S N 0.434 116.131 115.700 -0.006 0.000 2.659 345 S HA -0.467 4.003 4.470 -0.000 0.000 0.489 345 S C 1.852 176.473 174.600 0.034 0.000 1.066 345 S CA 2.585 60.799 58.200 0.023 0.000 2.859 345 S CB -1.491 61.713 63.200 0.007 0.000 2.084 345 S HN 0.719 nan 8.310 nan 0.000 0.507 346 T N -1.162 113.398 114.554 0.011 0.000 2.737 346 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 346 T C 1.381 176.063 174.700 -0.030 0.000 1.040 346 T CA 1.621 63.718 62.100 -0.005 0.000 1.142 346 T CB -1.079 67.778 68.868 -0.017 0.000 0.861 346 T HN 0.521 nan 8.240 nan 0.000 0.456 347 F N 2.275 122.096 119.950 -0.215 0.000 2.346 347 F HA -0.100 4.427 4.527 -0.000 0.000 0.301 347 F C 2.526 178.105 175.800 -0.369 0.000 1.070 347 F CA 1.213 58.983 58.000 -0.382 0.000 1.407 347 F CB -0.483 38.198 39.000 -0.531 0.000 1.072 347 F HN 0.159 nan 8.300 nan 0.000 0.543 348 Q N 0.093 119.890 119.800 -0.006 0.000 2.181 348 Q HA -0.195 4.145 4.340 -0.000 0.000 0.205 348 Q C 1.561 177.625 176.000 0.107 0.000 0.980 348 Q CA 1.541 57.450 55.803 0.176 0.000 0.862 348 Q CB -0.231 28.609 28.738 0.171 0.000 0.905 348 Q HN 0.357 nan 8.270 nan 0.000 0.429 349 Q N -1.232 118.545 119.800 -0.038 0.000 2.246 349 Q HA 0.178 4.518 4.340 -0.000 0.000 0.202 349 Q C 0.262 176.171 176.000 -0.151 0.000 0.883 349 Q CA 0.245 56.020 55.803 -0.047 0.000 0.952 349 Q CB 0.579 29.297 28.738 -0.033 0.000 1.078 349 Q HN 0.482 nan 8.270 nan 0.000 0.493 350 M N -1.110 118.253 119.600 -0.395 0.000 2.603 350 M HA 0.216 4.696 4.480 -0.000 0.000 0.380 350 M C -0.708 175.056 176.300 -0.892 0.000 1.158 350 M CA -0.178 54.748 55.300 -0.623 0.000 0.921 350 M CB 0.704 32.808 32.600 -0.826 0.000 1.417 350 M HN 0.043 nan 8.290 nan 0.000 0.523 351 W N 0.677 121.676 121.300 -0.502 0.000 2.213 351 W HA 0.507 5.167 4.660 -0.000 0.000 0.356 351 W C -0.019 176.510 176.519 0.017 0.000 1.273 351 W CA -0.625 56.587 57.345 -0.223 0.000 1.391 351 W CB 0.659 30.064 29.460 -0.093 0.000 1.187 351 W HN -0.083 nan 8.180 nan 0.000 0.649 352 I N 2.268 123.128 120.570 0.483 0.000 2.325 352 I HA 0.141 4.311 4.170 -0.000 0.000 0.291 352 I C 0.659 176.973 176.117 0.329 0.000 1.019 352 I CA -0.519 60.989 61.300 0.346 0.000 1.302 352 I CB 0.449 38.684 38.000 0.392 0.000 1.401 352 I HN 0.321 nan 8.210 nan 0.000 0.485 353 T N 1.666 116.311 114.554 0.151 0.000 2.849 353 T HA 0.200 4.550 4.350 -0.000 0.000 0.284 353 T C 0.963 175.603 174.700 -0.100 0.000 1.004 353 T CA -0.773 61.373 62.100 0.077 0.000 1.021 353 T CB 1.778 70.663 68.868 0.028 0.000 1.013 353 T HN 0.547 nan 8.240 nan 0.000 0.527 354 K N 0.476 120.848 120.400 -0.047 0.000 2.074 354 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 354 K C 2.392 178.863 176.600 -0.215 0.000 1.048 354 K CA 1.951 58.104 56.287 -0.223 0.000 0.926 354 K CB -0.520 31.996 32.500 0.028 0.000 0.713 354 K HN 0.797 nan 8.250 nan 0.000 0.444 355 Q N 0.544 120.281 119.800 -0.105 0.000 1.975 355 Q HA -0.227 4.113 4.340 -0.000 0.000 0.205 355 Q C 1.725 177.663 176.000 -0.103 0.000 0.990 355 Q CA 2.294 58.049 55.803 -0.079 0.000 0.845 355 Q CB -0.179 28.531 28.738 -0.046 0.000 0.913 355 Q HN 0.481 nan 8.270 nan 0.000 0.420 356 E N -0.665 119.477 120.200 -0.096 0.000 2.267 356 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 356 E C 1.627 178.134 176.600 -0.155 0.000 0.998 356 E CA 1.048 57.390 56.400 -0.097 0.000 0.830 356 E CB -0.204 29.465 29.700 -0.052 0.000 0.751 356 E HN 0.457 nan 8.360 nan 0.000 0.491 357 Y N 1.843 121.935 120.300 -0.347 0.000 2.184 357 Y HA -0.183 4.367 4.550 -0.000 0.000 0.290 357 Y C 1.777 177.528 175.900 -0.248 0.000 1.129 357 Y CA 1.588 59.446 58.100 -0.404 0.000 1.144 357 Y CB 0.144 38.044 38.460 -0.933 0.000 0.995 357 Y HN -0.047 nan 8.280 nan 0.000 0.513 358 D N 0.017 120.328 120.400 -0.147 0.000 2.263 358 D HA -0.152 4.488 4.640 -0.000 0.000 0.208 358 D C 1.594 177.794 176.300 -0.167 0.000 0.971 358 D CA 1.397 55.330 54.000 -0.112 0.000 0.867 358 D CB 0.088 40.868 40.800 -0.033 0.000 0.929 358 D HN 0.635 nan 8.370 nan 0.000 0.492 359 E N 0.903 121.000 120.200 -0.171 0.000 2.012 359 E HA 0.007 4.357 4.350 -0.000 0.000 0.192 359 E C 2.066 178.545 176.600 -0.202 0.000 0.977 359 E CA 0.560 56.870 56.400 -0.150 0.000 0.832 359 E CB -0.047 29.589 29.700 -0.107 0.000 0.790 359 E HN 0.075 nan 8.360 nan 0.000 0.466 360 A N 0.945 123.632 122.820 -0.221 0.000 2.119 360 A HA 0.208 4.528 4.320 -0.000 0.000 0.216 360 A C 1.289 178.689 177.584 -0.308 0.000 1.152 360 A CA 1.099 53.011 52.037 -0.208 0.000 0.708 360 A CB -0.797 18.120 19.000 -0.139 0.000 0.805 360 A HN 0.401 nan 8.150 nan 0.000 0.460 361 G N -0.409 108.025 108.800 -0.610 0.000 2.601 361 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.252 361 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.252 361 G C -0.834 173.762 174.900 -0.507 0.000 1.294 361 G CA 0.100 44.660 45.100 -0.899 0.000 0.912 361 G HN 0.271 nan 8.290 nan 0.000 0.574 362 P HA -0.087 nan 4.420 nan 0.000 0.216 362 P C 1.795 179.141 177.300 0.076 0.000 1.150 362 P CA 2.344 65.542 63.100 0.164 0.000 0.837 362 P CB -0.397 31.391 31.700 0.147 0.000 0.786 363 S N -0.014 115.686 115.700 0.001 0.000 2.512 363 S HA -0.166 4.304 4.470 -0.000 0.000 0.253 363 S C 1.826 176.429 174.600 0.006 0.000 0.984 363 S CA 0.697 58.896 58.200 -0.002 0.000 0.962 363 S CB -1.255 61.927 63.200 -0.030 0.000 0.747 363 S HN 0.240 nan 8.310 nan 0.000 0.525 364 I N 0.649 121.229 120.570 0.017 0.000 2.761 364 I HA 0.013 4.183 4.170 -0.000 0.000 0.261 364 I C 1.166 177.321 176.117 0.062 0.000 1.198 364 I CA 0.338 61.660 61.300 0.036 0.000 1.482 364 I CB 0.116 38.139 38.000 0.038 0.000 1.100 364 I HN 0.174 nan 8.210 nan 0.000 0.445 365 V N 0.000 119.964 119.914 0.083 0.000 2.409 365 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 365 V CA 0.000 62.343 62.300 0.071 0.000 1.235 365 V CB 0.000 31.887 31.823 0.107 0.000 1.184 365 V HN 0.000 nan 8.190 nan 0.000 0.556