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 3nxd_1_A DATA FIRST_RESID 24 DATA SEQUENCE VEVLEVKTGV DSITEVECFL TPEMGDPDEH LRGFSKSISI SDTFESDSPN DATA SEQUENCE RDMLPCYSVA RIPLPNLNXX XXXXXILMWE AVTLKTEVIG VTSLMNVHSN DATA SEQUENCE GQATHDNGAG KPVQGTSFHF FSVGGEALEL QGVLFNYRTK YPDGTIFPKN DATA SEQUENCE ATVQSQVMNT EHKAYLDKNK AYPVECWVPD PTRNENTRYF GTLTGGENVP DATA SEQUENCE PVLHITNTAT TVLLDEFGVG PLCKGDNLYL SAVDVCGMFT NRSGSQQWRG DATA SEQUENCE LSRYFKVQLR KRRVKN 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 24 V HA 0.000 nan 4.120 nan 0.000 0.244 24 V C 0.000 176.069 176.094 -0.041 0.000 1.182 24 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 24 V CB 0.000 31.808 31.823 -0.026 0.000 1.184 25 E N 3.471 123.648 120.200 -0.039 0.000 2.167 25 E HA 0.609 4.959 4.350 -0.001 0.000 0.284 25 E C -0.887 175.691 176.600 -0.037 0.000 1.016 25 E CA -0.475 55.899 56.400 -0.043 0.000 0.817 25 E CB 1.755 31.433 29.700 -0.038 0.000 1.080 25 E HN 0.513 nan 8.360 nan 0.000 0.397 26 V N 6.343 126.234 119.914 -0.039 0.000 2.383 26 V HA 0.164 4.283 4.120 -0.001 0.000 0.275 26 V C 0.249 176.330 176.094 -0.021 0.000 1.036 26 V CA -0.480 61.804 62.300 -0.026 0.000 0.889 26 V CB 0.760 32.572 31.823 -0.019 0.000 0.985 26 V HN 0.679 nan 8.190 nan 0.000 0.459 27 L N 3.242 124.453 121.223 -0.019 0.000 2.783 27 L HA 0.564 4.903 4.340 -0.001 0.000 0.205 27 L C 0.792 177.656 176.870 -0.011 0.000 1.985 27 L CA -0.299 54.531 54.840 -0.017 0.000 2.546 27 L CB 0.130 42.175 42.059 -0.022 0.000 2.829 27 L HN 0.790 nan 8.230 nan 0.000 0.614 28 E N 0.483 120.675 120.200 -0.014 0.000 2.373 28 E HA 0.189 4.539 4.350 -0.001 0.000 0.263 28 E C -0.856 175.736 176.600 -0.014 0.000 1.073 28 E CA -0.380 56.015 56.400 -0.010 0.000 0.894 28 E CB 0.959 30.653 29.700 -0.010 0.000 1.008 28 E HN 0.115 nan 8.360 nan 0.000 0.420 29 V N 2.997 122.908 119.914 -0.005 0.000 2.583 29 V HA 0.077 4.196 4.120 -0.001 0.000 0.287 29 V C 0.733 176.818 176.094 -0.016 0.000 1.051 29 V CA -0.532 61.765 62.300 -0.006 0.000 1.010 29 V CB 0.856 32.688 31.823 0.014 0.000 0.988 29 V HN 0.530 nan 8.190 nan 0.000 0.478 30 K N 3.414 123.794 120.400 -0.033 0.000 2.270 30 K HA 0.367 4.686 4.320 -0.001 0.000 0.276 30 K C 0.354 176.948 176.600 -0.011 0.000 1.023 30 K CA -0.079 56.186 56.287 -0.037 0.000 0.955 30 K CB 1.137 33.593 32.500 -0.074 0.000 0.975 30 K HN 0.937 nan 8.250 nan 0.000 0.471 31 T N -2.036 112.515 114.554 -0.005 0.000 2.919 31 T HA 0.797 5.147 4.350 -0.001 0.000 0.282 31 T C 0.434 175.141 174.700 0.011 0.000 1.020 31 T CA -0.245 61.861 62.100 0.009 0.000 0.994 31 T CB 1.843 70.717 68.868 0.010 0.000 1.180 31 T HN 0.775 nan 8.240 nan 0.000 0.566 32 G N -0.845 107.966 108.800 0.019 0.000 2.555 32 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.686 32 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.686 32 G C 0.347 175.267 174.900 0.034 0.000 1.275 32 G CA -0.356 44.757 45.100 0.021 0.000 0.871 32 G HN 1.199 nan 8.290 nan 0.000 0.603 33 V N 0.608 120.542 119.914 0.033 0.000 2.407 33 V HA -0.085 4.035 4.120 -0.001 0.000 0.248 33 V C 2.454 178.584 176.094 0.060 0.000 1.055 33 V CA 2.818 65.143 62.300 0.041 0.000 1.049 33 V CB -0.527 31.315 31.823 0.032 0.000 0.662 33 V HN 0.945 nan 8.190 nan 0.000 0.455 34 D N 0.174 120.610 120.400 0.061 0.000 2.328 34 D HA -0.051 4.588 4.640 -0.001 0.000 0.226 34 D C 1.808 178.182 176.300 0.124 0.000 1.066 34 D CA 0.975 55.028 54.000 0.088 0.000 0.861 34 D CB -0.144 40.694 40.800 0.064 0.000 0.912 34 D HN 0.584 nan 8.370 nan 0.000 0.521 35 S N -0.581 115.179 115.700 0.100 0.000 2.593 35 S HA 0.176 4.645 4.470 -0.001 0.000 0.217 35 S C 0.576 175.317 174.600 0.235 0.000 0.966 35 S CA -0.455 57.799 58.200 0.090 0.000 0.914 35 S CB -0.254 62.966 63.200 0.033 0.000 0.776 35 S HN 0.115 nan 8.310 nan 0.000 0.523 36 I N 0.593 121.325 120.570 0.271 0.000 2.646 36 I HA 0.576 4.745 4.170 -0.001 0.000 0.299 36 I C -0.035 176.201 176.117 0.198 0.000 1.036 36 I CA -0.151 61.318 61.300 0.281 0.000 1.074 36 I CB 2.454 40.536 38.000 0.137 0.000 1.258 36 I HN 0.005 nan 8.210 nan 0.000 0.430 37 T N 3.521 118.072 114.554 -0.007 0.000 2.883 37 T HA 0.494 4.843 4.350 -0.001 0.000 0.296 37 T C -1.648 172.923 174.700 -0.216 0.000 1.117 37 T CA -0.551 61.399 62.100 -0.250 0.000 1.006 37 T CB 1.564 70.004 68.868 -0.713 0.000 1.191 37 T HN 0.677 nan 8.240 nan 0.000 0.508 38 E N 1.726 121.813 120.200 -0.188 0.000 2.248 38 E HA 0.647 4.997 4.350 -0.001 0.000 0.267 38 E C -1.647 174.861 176.600 -0.154 0.000 0.877 38 E CA -0.719 55.602 56.400 -0.131 0.000 0.759 38 E CB 1.834 31.494 29.700 -0.066 0.000 1.182 38 E HN 0.377 nan 8.360 nan 0.000 0.418 39 V N 3.921 123.750 119.914 -0.142 0.000 2.417 39 V HA 0.402 4.521 4.120 -0.001 0.000 0.291 39 V C -0.545 175.480 176.094 -0.114 0.000 1.024 39 V CA -0.495 61.719 62.300 -0.143 0.000 0.861 39 V CB 1.635 33.358 31.823 -0.167 0.000 0.985 39 V HN 0.721 nan 8.190 nan 0.000 0.436 40 E N 3.955 124.095 120.200 -0.099 0.000 2.263 40 E HA 0.693 5.043 4.350 -0.001 0.000 0.268 40 E C -1.154 175.410 176.600 -0.060 0.000 0.884 40 E CA -0.376 55.973 56.400 -0.086 0.000 0.766 40 E CB 1.969 31.676 29.700 0.012 0.000 1.196 40 E HN 0.985 nan 8.360 nan 0.000 0.416 41 C N 1.598 120.852 119.300 -0.076 0.000 3.249 41 C HA 0.810 5.270 4.460 -0.001 0.000 0.350 41 C C -1.728 173.332 174.990 0.117 0.000 1.431 41 C CA -1.169 57.824 59.018 -0.042 0.000 1.209 41 C CB 0.181 27.808 27.740 -0.189 0.000 1.546 41 C HN 0.701 nan 8.230 nan 0.000 0.450 42 F N -0.166 119.841 119.950 0.095 0.000 2.563 42 F HA 0.895 5.421 4.527 -0.001 0.000 0.316 42 F C -1.340 174.533 175.800 0.120 0.000 1.076 42 F CA -1.403 56.691 58.000 0.157 0.000 0.921 42 F CB 0.901 39.993 39.000 0.154 0.000 1.209 42 F HN 0.474 nan 8.300 nan 0.000 0.462 43 L N 3.116 124.537 121.223 0.331 0.000 2.280 43 L HA 0.465 4.805 4.340 -0.001 0.000 0.287 43 L C 0.273 177.328 176.870 0.307 0.000 1.023 43 L CA -0.339 54.630 54.840 0.215 0.000 0.819 43 L CB 1.678 43.859 42.059 0.204 0.000 1.212 43 L HN 0.924 nan 8.230 nan 0.000 0.420 44 T N 1.960 116.682 114.554 0.281 0.000 2.918 44 T HA 0.474 4.824 4.350 -0.001 0.000 0.302 44 T C -2.384 172.417 174.700 0.169 0.000 1.045 44 T CA -1.461 60.787 62.100 0.247 0.000 1.114 44 T CB 0.763 69.772 68.868 0.235 0.000 0.965 44 T HN 0.317 nan 8.240 nan 0.000 0.540 45 P HA 0.305 nan 4.420 nan 0.000 0.274 45 P C -0.671 176.685 177.300 0.093 0.000 1.231 45 P CA -0.375 62.786 63.100 0.101 0.000 0.790 45 P CB 0.610 32.349 31.700 0.064 0.000 0.951 46 E N 2.673 122.922 120.200 0.083 0.000 2.683 46 E HA 0.217 4.566 4.350 -0.001 0.000 0.224 46 E C 0.461 177.102 176.600 0.067 0.000 1.046 46 E CA -0.507 55.944 56.400 0.085 0.000 0.811 46 E CB 0.882 30.641 29.700 0.098 0.000 1.296 46 E HN 0.359 nan 8.360 nan 0.000 0.421 47 M N -0.510 119.136 119.600 0.078 0.000 2.509 47 M HA 0.180 4.660 4.480 -0.001 0.000 0.250 47 M C 1.173 177.552 176.300 0.132 0.000 1.132 47 M CA 0.629 55.982 55.300 0.088 0.000 1.080 47 M CB 0.242 32.911 32.600 0.115 0.000 1.408 47 M HN 0.595 nan 8.290 nan 0.000 0.484 48 G N -0.160 108.716 108.800 0.126 0.000 2.797 48 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.195 48 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.195 48 G C -0.361 174.613 174.900 0.123 0.000 1.026 48 G CA -0.244 44.933 45.100 0.129 0.000 0.759 48 G HN 0.342 nan 8.290 nan 0.000 0.475 49 D N 0.777 121.264 120.400 0.146 0.000 3.038 49 D HA -0.127 4.513 4.640 -0.001 0.000 0.229 49 D C -0.784 175.576 176.300 0.100 0.000 1.182 49 D CA 1.134 55.214 54.000 0.133 0.000 0.852 49 D CB -0.449 40.414 40.800 0.106 0.000 0.932 49 D HN 0.474 nan 8.370 nan 0.000 0.406 50 P HA -0.118 nan 4.420 nan 0.000 0.221 50 P C 0.321 177.647 177.300 0.043 0.000 1.150 50 P CA 1.449 64.593 63.100 0.074 0.000 0.800 50 P CB 0.428 32.176 31.700 0.080 0.000 0.787 51 D N -1.992 118.427 120.400 0.031 0.000 2.752 51 D HA 0.023 4.662 4.640 -0.001 0.000 0.313 51 D C 0.825 177.088 176.300 -0.061 0.000 1.225 51 D CA -0.760 53.231 54.000 -0.015 0.000 0.976 51 D CB -0.025 40.770 40.800 -0.009 0.000 1.443 51 D HN -0.040 nan 8.370 nan 0.000 0.515 52 E N -1.107 118.980 120.200 -0.189 0.000 2.472 52 E HA -0.182 4.167 4.350 -0.001 0.000 0.200 52 E C 0.283 176.695 176.600 -0.312 0.000 1.046 52 E CA 0.840 57.076 56.400 -0.273 0.000 0.871 52 E CB -0.366 29.111 29.700 -0.372 0.000 0.806 52 E HN 0.435 nan 8.360 nan 0.000 0.533 53 H N -0.088 118.986 119.070 0.006 0.000 2.652 53 H HA 0.294 4.850 4.556 -0.001 0.000 0.274 53 H C 0.785 176.102 175.328 -0.019 0.000 1.021 53 H CA 0.108 56.149 56.048 -0.012 0.000 1.187 53 H CB 0.758 30.497 29.762 -0.039 0.000 1.505 53 H HN 0.151 nan 8.280 nan 0.000 0.530 54 L N 1.455 122.731 121.223 0.089 0.000 3.218 54 L HA 0.231 4.570 4.340 -0.001 0.000 0.279 54 L C 0.519 177.556 176.870 0.278 0.000 1.287 54 L CA -0.479 54.422 54.840 0.101 0.000 1.024 54 L CB 0.567 42.622 42.059 -0.007 0.000 1.409 54 L HN -0.139 nan 8.230 nan 0.000 0.580 55 R N 1.008 121.640 120.500 0.219 0.000 2.502 55 R HA 0.286 4.625 4.340 -0.001 0.000 0.292 55 R C 1.239 177.683 176.300 0.240 0.000 0.998 55 R CA 1.437 57.654 56.100 0.194 0.000 1.056 55 R CB 0.223 30.600 30.300 0.129 0.000 0.939 55 R HN 0.390 nan 8.270 nan 0.000 0.411 56 G N 2.647 111.543 108.800 0.161 0.000 2.194 56 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.236 56 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.236 56 G C -0.192 174.646 174.900 -0.104 0.000 0.987 56 G CA 0.015 45.124 45.100 0.015 0.000 0.635 56 G HN 0.485 nan 8.290 nan 0.000 0.520 57 F N 1.622 121.625 119.950 0.089 0.000 2.523 57 F HA 0.700 5.227 4.527 -0.001 0.000 0.329 57 F C 0.994 176.882 175.800 0.147 0.000 1.061 57 F CA -0.256 57.817 58.000 0.122 0.000 0.967 57 F CB 1.932 40.991 39.000 0.099 0.000 1.218 57 F HN 0.231 nan 8.300 nan 0.000 0.480 58 S N 0.947 116.883 115.700 0.393 0.000 2.693 58 S HA 0.462 4.931 4.470 -0.001 0.000 0.276 58 S C -0.403 174.352 174.600 0.258 0.000 1.192 58 S CA -0.932 57.463 58.200 0.326 0.000 0.994 58 S CB 1.384 64.858 63.200 0.456 0.000 1.012 58 S HN 0.561 nan 8.310 nan 0.000 0.550 59 K N 1.010 121.523 120.400 0.188 0.000 2.380 59 K HA 0.224 4.544 4.320 -0.001 0.000 0.267 59 K C -0.120 176.538 176.600 0.096 0.000 0.990 59 K CA 0.227 56.587 56.287 0.122 0.000 0.946 59 K CB 0.081 32.636 32.500 0.093 0.000 0.937 59 K HN 0.639 nan 8.250 nan 0.000 0.491 60 S N 2.637 118.368 115.700 0.052 0.000 2.558 60 S HA 0.024 4.493 4.470 -0.001 0.000 0.293 60 S C 0.241 174.830 174.600 -0.019 0.000 1.292 60 S CA -0.176 58.026 58.200 0.003 0.000 1.063 60 S CB -0.139 63.054 63.200 -0.011 0.000 0.831 60 S HN 0.434 nan 8.310 nan 0.000 0.499 61 I N 3.296 123.820 120.570 -0.078 0.000 2.416 61 I HA 0.136 4.306 4.170 -0.001 0.000 0.288 61 I C 0.660 176.738 176.117 -0.065 0.000 1.051 61 I CA -0.017 61.233 61.300 -0.084 0.000 1.375 61 I CB 0.642 38.529 38.000 -0.189 0.000 1.407 61 I HN 0.586 nan 8.210 nan 0.000 0.516 62 S N 6.733 122.409 115.700 -0.040 0.000 2.537 62 S HA 0.755 5.224 4.470 -0.001 0.000 0.301 62 S C -0.572 174.004 174.600 -0.039 0.000 1.092 62 S CA -0.882 57.295 58.200 -0.038 0.000 1.048 62 S CB 1.755 64.938 63.200 -0.028 0.000 1.053 62 S HN 0.404 nan 8.310 nan 0.000 0.501 63 I N 2.667 123.216 120.570 -0.036 0.000 2.377 63 I HA 0.332 4.501 4.170 -0.001 0.000 0.293 63 I C 0.686 176.789 176.117 -0.023 0.000 0.987 63 I CA -0.596 60.687 61.300 -0.029 0.000 1.185 63 I CB 1.981 39.970 38.000 -0.020 0.000 1.341 63 I HN 0.878 nan 8.210 nan 0.000 0.455 64 S N 3.217 118.900 115.700 -0.027 0.000 2.585 64 S HA 0.114 4.583 4.470 -0.001 0.000 0.273 64 S C 0.611 175.214 174.600 0.006 0.000 1.339 64 S CA -0.550 57.635 58.200 -0.024 0.000 1.028 64 S CB 1.165 64.336 63.200 -0.049 0.000 0.906 64 S HN 0.592 nan 8.310 nan 0.000 0.528 65 D N 1.126 121.528 120.400 0.004 0.000 2.183 65 D HA 0.031 4.670 4.640 -0.001 0.000 0.203 65 D C 1.042 177.366 176.300 0.041 0.000 0.969 65 D CA 1.679 55.689 54.000 0.016 0.000 0.842 65 D CB -0.049 40.753 40.800 0.004 0.000 0.957 65 D HN 0.853 nan 8.370 nan 0.000 0.484 66 T N -3.726 110.859 114.554 0.052 0.000 2.865 66 T HA 0.272 4.621 4.350 -0.001 0.000 0.294 66 T C 0.710 175.511 174.700 0.168 0.000 1.119 66 T CA -0.790 61.370 62.100 0.100 0.000 1.007 66 T CB 0.916 69.819 68.868 0.057 0.000 1.225 66 T HN -0.288 nan 8.240 nan 0.000 0.515 67 F N 1.770 121.696 119.950 -0.039 0.000 2.102 67 F HA 0.000 4.526 4.527 -0.001 0.000 0.298 67 F C 2.687 178.423 175.800 -0.105 0.000 1.105 67 F CA 1.975 59.942 58.000 -0.056 0.000 1.239 67 F CB -0.403 38.565 39.000 -0.053 0.000 0.991 67 F HN 0.880 nan 8.300 nan 0.000 0.474 68 E N -0.763 119.478 120.200 0.069 0.000 2.268 68 E HA -0.158 4.192 4.350 -0.001 0.000 0.195 68 E C 1.639 178.187 176.600 -0.087 0.000 0.995 68 E CA 1.402 57.772 56.400 -0.051 0.000 0.836 68 E CB -0.624 29.055 29.700 -0.034 0.000 0.763 68 E HN 0.406 nan 8.360 nan 0.000 0.491 69 S N 0.325 115.989 115.700 -0.061 0.000 2.577 69 S HA 0.005 4.475 4.470 -0.001 0.000 0.219 69 S C 0.238 174.770 174.600 -0.114 0.000 0.962 69 S CA -0.264 57.889 58.200 -0.077 0.000 0.921 69 S CB -0.024 63.150 63.200 -0.044 0.000 0.789 69 S HN 0.096 nan 8.310 nan 0.000 0.497 70 D N 2.613 122.918 120.400 -0.160 0.000 2.389 70 D HA 0.228 4.868 4.640 -0.001 0.000 0.263 70 D C -0.502 175.639 176.300 -0.265 0.000 1.255 70 D CA 0.599 54.468 54.000 -0.217 0.000 0.914 70 D CB 0.432 41.053 40.800 -0.298 0.000 1.116 70 D HN 0.218 nan 8.370 nan 0.000 0.502 71 S N 4.889 120.456 115.700 -0.221 0.000 2.359 71 S HA 0.297 4.767 4.470 -0.001 0.000 0.148 71 S C -2.726 171.766 174.600 -0.180 0.000 1.610 71 S CA -1.141 56.923 58.200 -0.226 0.000 1.274 71 S CB 0.398 63.503 63.200 -0.158 0.000 1.380 71 S HN 0.317 nan 8.310 nan 0.000 0.380 72 P HA 0.229 nan 4.420 nan 0.000 0.267 72 P C -0.335 176.932 177.300 -0.054 0.000 1.205 72 P CA -0.282 62.755 63.100 -0.106 0.000 0.765 72 P CB 0.364 32.011 31.700 -0.089 0.000 0.828 73 N N 1.967 120.660 118.700 -0.012 0.000 2.415 73 N HA 0.045 4.784 4.740 -0.001 0.000 0.248 73 N C 1.466 177.006 175.510 0.050 0.000 1.271 73 N CA -0.229 52.829 53.050 0.014 0.000 0.913 73 N CB 0.374 38.872 38.487 0.020 0.000 1.129 73 N HN 0.423 nan 8.380 nan 0.000 0.444 74 R N 0.671 121.207 120.500 0.059 0.000 2.091 74 R HA -0.161 4.179 4.340 -0.001 0.000 0.238 74 R C 0.476 176.831 176.300 0.092 0.000 1.136 74 R CA 1.788 57.937 56.100 0.082 0.000 0.959 74 R CB -0.120 30.225 30.300 0.076 0.000 0.856 74 R HN 0.676 nan 8.270 nan 0.000 0.437 75 D N -0.402 120.049 120.400 0.085 0.000 2.378 75 D HA -0.177 4.462 4.640 -0.001 0.000 0.227 75 D C 1.554 177.932 176.300 0.131 0.000 1.012 75 D CA 0.699 54.759 54.000 0.100 0.000 0.905 75 D CB -0.187 40.664 40.800 0.084 0.000 0.895 75 D HN 0.310 nan 8.370 nan 0.000 0.532 76 M N -0.192 119.486 119.600 0.131 0.000 2.428 76 M HA 0.213 4.693 4.480 -0.001 0.000 0.239 76 M C -0.468 175.970 176.300 0.230 0.000 1.121 76 M CA 0.030 55.436 55.300 0.177 0.000 1.019 76 M CB 0.378 33.052 32.600 0.123 0.000 1.485 76 M HN -0.110 nan 8.290 nan 0.000 0.484 77 L N 2.056 123.377 121.223 0.163 0.000 2.294 77 L HA 0.471 4.811 4.340 -0.001 0.000 0.283 77 L C -2.366 174.534 176.870 0.050 0.000 1.015 77 L CA -2.058 52.852 54.840 0.116 0.000 0.831 77 L CB 1.059 43.197 42.059 0.131 0.000 1.217 77 L HN -0.095 nan 8.230 nan 0.000 0.420 78 P HA 0.081 nan 4.420 nan 0.000 0.269 78 P C -0.811 176.457 177.300 -0.054 0.000 1.209 78 P CA -0.245 62.785 63.100 -0.116 0.000 0.776 78 P CB 0.696 32.183 31.700 -0.354 0.000 0.876 79 C N 2.096 121.404 119.300 0.014 0.000 2.667 79 C HA 0.409 4.868 4.460 -0.001 0.000 0.323 79 C C -0.185 174.871 174.990 0.109 0.000 1.214 79 C CA -0.494 58.590 59.018 0.110 0.000 1.721 79 C CB 0.504 28.340 27.740 0.159 0.000 2.275 79 C HN 0.505 nan 8.230 nan 0.000 0.491 80 Y N 1.434 121.811 120.300 0.127 0.000 2.597 80 Y HA 0.168 4.718 4.550 -0.001 0.000 0.336 80 Y C 1.172 177.154 175.900 0.138 0.000 1.216 80 Y CA 1.068 59.248 58.100 0.134 0.000 1.463 80 Y CB 0.497 39.010 38.460 0.088 0.000 1.303 80 Y HN 0.628 nan 8.280 nan 0.000 0.576 81 S N 2.163 118.036 115.700 0.289 0.000 2.578 81 S HA 0.648 5.118 4.470 -0.001 0.000 0.283 81 S C -0.910 173.814 174.600 0.207 0.000 1.195 81 S CA -0.777 57.552 58.200 0.216 0.000 1.050 81 S CB 1.693 65.006 63.200 0.188 0.000 1.012 81 S HN 0.470 nan 8.310 nan 0.000 0.511 82 V N 1.253 121.239 119.914 0.121 0.000 2.969 82 V HA 0.821 4.940 4.120 -0.001 0.000 0.304 82 V C -1.586 174.495 176.094 -0.022 0.000 1.192 82 V CA -0.471 61.869 62.300 0.066 0.000 0.962 82 V CB 1.813 33.691 31.823 0.090 0.000 1.045 82 V HN 1.063 nan 8.190 nan 0.000 0.428 83 A N 6.097 128.852 122.820 -0.109 0.000 2.359 83 A HA 0.824 5.143 4.320 -0.001 0.000 0.303 83 A C -0.645 176.761 177.584 -0.297 0.000 1.066 83 A CA -0.765 51.158 52.037 -0.190 0.000 0.730 83 A CB 1.403 20.261 19.000 -0.236 0.000 1.211 83 A HN 0.948 nan 8.150 nan 0.000 0.439 84 R N 3.392 123.670 120.500 -0.371 0.000 2.207 84 R HA 0.577 4.916 4.340 -0.001 0.000 0.334 84 R C -1.400 174.650 176.300 -0.416 0.000 1.013 84 R CA -0.302 55.412 56.100 -0.644 0.000 0.858 84 R CB 0.263 30.128 30.300 -0.724 0.000 1.094 84 R HN 0.679 nan 8.270 nan 0.000 0.457 85 I N 7.547 127.885 120.570 -0.386 0.000 2.330 85 I HA 0.317 4.486 4.170 -0.001 0.000 0.289 85 I C -2.088 173.896 176.117 -0.221 0.000 1.001 85 I CA -2.709 58.432 61.300 -0.266 0.000 1.193 85 I CB 1.962 39.816 38.000 -0.244 0.000 1.345 85 I HN 0.429 nan 8.210 nan 0.000 0.461 86 P HA 0.246 nan 4.420 nan 0.000 0.271 86 P C -0.752 176.475 177.300 -0.122 0.000 1.216 86 P CA -0.003 63.026 63.100 -0.119 0.000 0.771 86 P CB 0.648 32.294 31.700 -0.090 0.000 0.864 87 L N 4.743 125.911 121.223 -0.093 0.000 2.332 87 L HA 0.544 4.884 4.340 -0.001 0.000 0.269 87 L C -2.067 174.804 176.870 0.001 0.000 1.016 87 L CA -2.702 52.040 54.840 -0.162 0.000 0.809 87 L CB 0.774 42.658 42.059 -0.292 0.000 1.280 87 L HN 0.158 nan 8.230 nan 0.000 0.447 88 P HA -0.022 nan 4.420 nan 0.000 0.262 88 P C -0.823 176.687 177.300 0.350 0.000 1.182 88 P CA 0.020 63.247 63.100 0.211 0.000 0.761 88 P CB 0.185 32.063 31.700 0.297 0.000 0.795 89 N N 2.570 121.380 118.700 0.182 0.000 2.412 89 N HA -0.024 4.715 4.740 -0.001 0.000 0.254 89 N C 0.538 176.111 175.510 0.104 0.000 1.232 89 N CA 0.480 53.608 53.050 0.130 0.000 0.880 89 N CB 0.196 38.723 38.487 0.067 0.000 1.076 89 N HN 0.346 nan 8.380 nan 0.000 0.458 90 L N 1.489 122.735 121.223 0.039 0.000 2.547 90 L HA 0.307 4.646 4.340 -0.001 0.000 0.218 90 L C 0.325 177.159 176.870 -0.060 0.000 1.048 90 L CA 0.056 54.855 54.840 -0.068 0.000 0.859 90 L CB -0.060 41.871 42.059 -0.214 0.000 1.128 90 L HN 0.553 nan 8.230 nan 0.000 0.483 100 L N 5.857 127.017 121.223 -0.106 0.000 2.322 100 L HA 0.714 5.053 4.340 -0.001 0.000 0.279 100 L C -0.496 176.270 176.870 -0.173 0.000 1.036 100 L CA -0.520 54.225 54.840 -0.159 0.000 0.807 100 L CB 1.628 43.550 42.059 -0.229 0.000 1.226 100 L HN 0.474 nan 8.230 nan 0.000 0.433 101 M N 0.992 120.489 119.600 -0.171 0.000 2.518 101 M HA 0.336 4.816 4.480 -0.001 0.000 0.300 101 M C -1.439 174.783 176.300 -0.130 0.000 1.175 101 M CA -0.389 54.842 55.300 -0.115 0.000 0.890 101 M CB 2.443 35.033 32.600 -0.017 0.000 1.710 101 M HN 0.391 nan 8.290 nan 0.000 0.453 102 W N 1.801 123.107 121.300 0.010 0.000 2.253 102 W HA 0.222 4.882 4.660 -0.001 0.000 0.322 102 W C 0.382 176.913 176.519 0.020 0.000 1.342 102 W CA 0.124 57.476 57.345 0.012 0.000 1.218 102 W CB 0.360 29.825 29.460 0.008 0.000 1.205 102 W HN 0.487 nan 8.180 nan 0.000 0.551 103 E N 2.801 123.184 120.200 0.305 0.000 2.155 103 E HA 0.516 4.865 4.350 -0.001 0.000 0.264 103 E C -0.739 175.968 176.600 0.179 0.000 0.886 103 E CA -0.782 55.731 56.400 0.188 0.000 0.752 103 E CB 1.021 30.797 29.700 0.125 0.000 1.133 103 E HN 0.491 nan 8.360 nan 0.000 0.414 104 A N 4.045 126.950 122.820 0.141 0.000 2.451 104 A HA 0.248 4.567 4.320 -0.001 0.000 0.266 104 A C 0.564 178.210 177.584 0.105 0.000 1.119 104 A CA -0.303 51.801 52.037 0.111 0.000 0.786 104 A CB 0.661 19.723 19.000 0.104 0.000 1.061 104 A HN 0.558 nan 8.150 nan 0.000 0.503 105 V N 2.236 122.205 119.914 0.092 0.000 2.806 105 V HA 0.116 4.236 4.120 -0.001 0.000 0.239 105 V C 1.225 177.362 176.094 0.072 0.000 1.113 105 V CA 1.723 64.072 62.300 0.082 0.000 1.137 105 V CB -0.197 31.672 31.823 0.076 0.000 0.865 105 V HN 1.003 nan 8.190 nan 0.000 0.482 106 T N -0.820 113.770 114.554 0.060 0.000 2.906 106 T HA 0.737 5.086 4.350 -0.001 0.000 0.295 106 T C -1.416 173.307 174.700 0.039 0.000 1.061 106 T CA -0.541 61.586 62.100 0.045 0.000 1.000 106 T CB 2.491 71.375 68.868 0.027 0.000 1.103 106 T HN 0.096 nan 8.240 nan 0.000 0.486 107 L N 1.005 122.241 121.223 0.021 0.000 2.410 107 L HA 0.715 5.055 4.340 -0.001 0.000 0.270 107 L C -1.026 175.800 176.870 -0.073 0.000 0.983 107 L CA -0.538 54.298 54.840 -0.007 0.000 0.822 107 L CB 1.846 43.927 42.059 0.036 0.000 1.285 107 L HN 0.784 nan 8.230 nan 0.000 0.409 108 K N 2.988 123.334 120.400 -0.090 0.000 2.244 108 K HA 0.713 5.032 4.320 -0.001 0.000 0.260 108 K C -1.060 175.424 176.600 -0.193 0.000 0.951 108 K CA -0.637 55.593 56.287 -0.094 0.000 0.826 108 K CB 2.001 34.519 32.500 0.029 0.000 1.108 108 K HN 0.691 nan 8.250 nan 0.000 0.433 109 T N 1.843 116.233 114.554 -0.274 0.000 2.923 109 T HA 0.364 4.714 4.350 -0.001 0.000 0.311 109 T C -2.117 172.395 174.700 -0.314 0.000 1.183 109 T CA -0.671 61.160 62.100 -0.449 0.000 1.020 109 T CB 1.204 69.456 68.868 -1.026 0.000 1.165 109 T HN 0.825 nan 8.240 nan 0.000 0.482 110 E N 1.394 121.467 120.200 -0.213 0.000 2.401 110 E HA 0.535 4.885 4.350 -0.001 0.000 0.280 110 E C -1.682 174.847 176.600 -0.117 0.000 1.039 110 E CA -1.074 55.219 56.400 -0.179 0.000 0.814 110 E CB 0.945 30.571 29.700 -0.123 0.000 1.275 110 E HN 0.387 nan 8.360 nan 0.000 0.448 111 V N 2.174 122.023 119.914 -0.108 0.000 2.555 111 V HA 0.213 4.332 4.120 -0.001 0.000 0.286 111 V C 0.245 176.311 176.094 -0.046 0.000 1.044 111 V CA -0.075 62.194 62.300 -0.052 0.000 1.026 111 V CB 0.266 32.058 31.823 -0.053 0.000 0.981 111 V HN 0.473 nan 8.190 nan 0.000 0.480 112 I N 3.976 124.534 120.570 -0.020 0.000 2.331 112 I HA 0.612 4.782 4.170 -0.001 0.000 0.292 112 I C 1.042 177.128 176.117 -0.052 0.000 0.998 112 I CA 0.049 61.322 61.300 -0.046 0.000 1.267 112 I CB 1.151 39.124 38.000 -0.045 0.000 1.386 112 I HN 0.861 nan 8.210 nan 0.000 0.476 113 G N 4.184 112.946 108.800 -0.063 0.000 2.164 113 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.212 113 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.212 113 G C 0.577 175.448 174.900 -0.050 0.000 1.031 113 G CA 0.070 45.136 45.100 -0.058 0.000 0.730 113 G HN 0.733 nan 8.290 nan 0.000 0.501 114 V N -1.897 117.986 119.914 -0.051 0.000 2.490 114 V HA -0.102 4.017 4.120 -0.001 0.000 0.250 114 V C 2.773 178.843 176.094 -0.040 0.000 1.061 114 V CA 3.018 65.290 62.300 -0.047 0.000 1.064 114 V CB -1.243 30.543 31.823 -0.062 0.000 0.670 114 V HN 1.121 nan 8.190 nan 0.000 0.461 115 T N -0.311 114.220 114.554 -0.038 0.000 3.035 115 T HA -0.116 4.234 4.350 -0.001 0.000 0.268 115 T C 1.962 176.647 174.700 -0.025 0.000 1.109 115 T CA 1.382 63.465 62.100 -0.028 0.000 1.119 115 T CB -0.670 68.183 68.868 -0.024 0.000 0.900 115 T HN 0.860 nan 8.240 nan 0.000 0.503 116 S N 2.287 117.966 115.700 -0.035 0.000 2.419 116 S HA -0.011 4.458 4.470 -0.001 0.000 0.235 116 S C 1.904 176.474 174.600 -0.049 0.000 1.019 116 S CA 0.714 58.889 58.200 -0.041 0.000 0.982 116 S CB -1.055 62.114 63.200 -0.051 0.000 0.789 116 S HN 0.601 nan 8.310 nan 0.000 0.490 117 L N 0.095 121.295 121.223 -0.038 0.000 2.549 117 L HA 0.146 4.486 4.340 -0.001 0.000 0.229 117 L C 2.226 179.088 176.870 -0.013 0.000 1.158 117 L CA 0.621 55.446 54.840 -0.024 0.000 0.842 117 L CB -0.705 41.350 42.059 -0.007 0.000 0.952 117 L HN 0.391 nan 8.230 nan 0.000 0.452 118 M N -0.833 118.757 119.600 -0.016 0.000 2.618 118 M HA -0.006 4.474 4.480 -0.001 0.000 0.240 118 M C 0.636 176.922 176.300 -0.022 0.000 1.123 118 M CA 0.186 55.485 55.300 -0.001 0.000 1.060 118 M CB -0.260 32.349 32.600 0.014 0.000 1.535 118 M HN 0.121 nan 8.290 nan 0.000 0.507 119 N N 2.086 120.729 118.700 -0.094 0.000 2.466 119 N HA 0.056 4.795 4.740 -0.001 0.000 0.263 119 N C 0.124 175.473 175.510 -0.267 0.000 1.178 119 N CA 0.088 52.957 53.050 -0.303 0.000 0.983 119 N CB 0.615 38.899 38.487 -0.339 0.000 1.331 119 N HN 0.126 nan 8.380 nan 0.000 0.500 120 V N 1.306 121.113 119.914 -0.178 0.000 3.099 120 V HA 0.306 4.426 4.120 -0.001 0.000 0.356 120 V C 0.312 176.416 176.094 0.016 0.000 1.364 120 V CA -0.007 62.277 62.300 -0.026 0.000 1.229 120 V CB -1.043 30.802 31.823 0.037 0.000 1.227 120 V HN 0.628 nan 8.190 nan 0.000 0.493 121 H N -2.490 116.613 119.070 0.055 0.000 2.785 121 H HA 0.546 5.101 4.556 -0.001 0.000 0.268 121 H C 0.670 176.025 175.328 0.045 0.000 1.153 121 H CA 0.281 56.352 56.048 0.039 0.000 1.111 121 H CB 0.193 29.967 29.762 0.019 0.000 1.633 121 H HN 0.322 nan 8.280 nan 0.000 0.576 122 S N 1.443 117.134 115.700 -0.016 0.000 2.516 122 S HA 0.223 4.692 4.470 -0.001 0.000 0.268 122 S C 0.009 174.688 174.600 0.132 0.000 1.251 122 S CA -0.649 57.570 58.200 0.031 0.000 1.153 122 S CB -0.471 62.676 63.200 -0.090 0.000 1.009 122 S HN 0.588 nan 8.310 nan 0.000 0.479 123 N N 2.649 121.424 118.700 0.125 0.000 2.710 123 N HA -0.151 4.589 4.740 -0.001 0.000 0.249 123 N C 0.175 175.804 175.510 0.199 0.000 1.059 123 N CA 1.116 54.249 53.050 0.138 0.000 0.720 123 N CB -1.101 37.453 38.487 0.112 0.000 0.983 123 N HN 0.763 nan 8.380 nan 0.000 0.544 124 G N -0.607 108.297 108.800 0.174 0.000 2.547 124 G HA2 0.397 4.356 3.960 -0.001 0.000 0.291 124 G HA3 0.397 4.356 3.960 -0.001 0.000 0.291 124 G C -0.625 174.236 174.900 -0.064 0.000 1.211 124 G CA -0.533 44.593 45.100 0.043 0.000 0.950 124 G HN 0.408 nan 8.290 nan 0.000 0.504 125 Q N 0.025 119.742 119.800 -0.138 0.000 2.303 125 Q HA 0.518 4.858 4.340 -0.001 0.000 0.257 125 Q C 0.290 176.241 176.000 -0.082 0.000 0.941 125 Q CA -0.759 54.979 55.803 -0.108 0.000 0.931 125 Q CB 1.007 29.663 28.738 -0.137 0.000 1.215 125 Q HN 0.680 nan 8.270 nan 0.000 0.437 126 A N 3.090 125.868 122.820 -0.070 0.000 2.567 126 A HA 0.012 4.332 4.320 -0.001 0.000 0.240 126 A C 1.220 178.738 177.584 -0.110 0.000 1.053 126 A CA 0.550 52.529 52.037 -0.097 0.000 0.755 126 A CB 0.153 19.099 19.000 -0.090 0.000 0.978 126 A HN 0.981 nan 8.150 nan 0.000 0.507 127 T N 0.152 114.610 114.554 -0.161 0.000 2.867 127 T HA 0.003 4.352 4.350 -0.001 0.000 0.268 127 T C 0.725 175.406 174.700 -0.033 0.000 1.057 127 T CA 1.554 63.592 62.100 -0.103 0.000 1.136 127 T CB -0.551 68.266 68.868 -0.084 0.000 0.874 127 T HN 0.993 nan 8.240 nan 0.000 0.466 128 H N -1.502 117.567 119.070 -0.002 0.000 2.960 128 H HA 0.449 5.005 4.556 0.000 0.000 0.323 128 H C -1.756 173.571 175.328 -0.001 0.000 1.326 128 H CA -1.088 54.959 56.048 -0.002 0.000 1.124 128 H CB 0.273 30.035 29.762 -0.000 0.000 1.853 128 H HN -0.117 nan 8.280 nan 0.000 0.536 129 D N 1.416 121.932 120.400 0.194 0.000 2.520 129 D HA -0.002 4.638 4.640 -0.001 0.000 0.243 129 D C 0.566 176.954 176.300 0.147 0.000 1.160 129 D CA 0.975 55.045 54.000 0.116 0.000 0.877 129 D CB -0.001 40.853 40.800 0.089 0.000 1.150 129 D HN 0.546 nan 8.370 nan 0.000 0.494 130 N N 0.415 119.144 118.700 0.049 0.000 2.936 130 N HA -0.136 4.603 4.740 -0.001 0.000 0.236 130 N C 0.697 176.197 175.510 -0.016 0.000 0.930 130 N CA 1.299 54.369 53.050 0.034 0.000 0.966 130 N CB -1.315 37.212 38.487 0.066 0.000 1.090 130 N HN 0.534 nan 8.380 nan 0.000 0.592 131 G N -0.357 108.337 108.800 -0.177 0.000 2.580 131 G HA2 0.656 4.615 3.960 -0.001 0.000 0.278 131 G HA3 0.656 4.615 3.960 -0.001 0.000 0.278 131 G C 0.377 175.159 174.900 -0.198 0.000 1.212 131 G CA 0.283 45.156 45.100 -0.379 0.000 0.939 131 G HN 0.402 nan 8.290 nan 0.000 0.513 132 A N -0.918 121.812 122.820 -0.149 0.000 2.327 132 A HA 0.646 4.965 4.320 -0.001 0.000 0.255 132 A C 1.083 178.629 177.584 -0.062 0.000 1.099 132 A CA 0.329 52.333 52.037 -0.056 0.000 0.801 132 A CB -0.158 18.837 19.000 -0.008 0.000 1.062 132 A HN 1.432 nan 8.150 nan 0.000 0.496 133 G N -0.185 108.612 108.800 -0.005 0.000 2.491 133 G HA2 0.378 4.337 3.960 -0.001 0.000 0.242 133 G HA3 0.378 4.337 3.960 -0.001 0.000 0.242 133 G C 0.131 175.033 174.900 0.003 0.000 1.266 133 G CA -0.422 44.681 45.100 0.004 0.000 0.844 133 G HN 0.838 nan 8.290 nan 0.000 0.571 134 K N 2.623 123.010 120.400 -0.021 0.000 2.447 134 K HA 0.116 4.436 4.320 -0.001 0.000 0.281 134 K C -1.769 174.858 176.600 0.045 0.000 1.031 134 K CA -0.971 55.307 56.287 -0.015 0.000 1.019 134 K CB 0.549 33.012 32.500 -0.061 0.000 0.918 134 K HN 0.260 nan 8.250 nan 0.000 0.476 135 P HA 0.028 nan 4.420 nan 0.000 0.276 135 P C -0.563 176.806 177.300 0.115 0.000 1.252 135 P CA -0.548 62.609 63.100 0.096 0.000 0.802 135 P CB 0.629 32.365 31.700 0.060 0.000 1.035 136 V N 2.423 122.431 119.914 0.157 0.000 2.584 136 V HA -0.013 4.107 4.120 -0.001 0.000 0.303 136 V C 0.899 177.050 176.094 0.096 0.000 1.035 136 V CA 1.159 63.549 62.300 0.150 0.000 1.172 136 V CB -0.979 30.924 31.823 0.133 0.000 0.896 136 V HN 0.773 nan 8.190 nan 0.000 0.486 137 Q N 4.092 123.942 119.800 0.083 0.000 2.782 137 Q HA 0.701 5.041 4.340 -0.001 0.000 0.308 137 Q C -0.136 175.903 176.000 0.066 0.000 0.883 137 Q CA -0.469 55.376 55.803 0.070 0.000 0.755 137 Q CB 1.904 30.670 28.738 0.047 0.000 1.454 137 Q HN 1.307 nan 8.270 nan 0.000 0.452 138 G N -0.001 108.841 108.800 0.070 0.000 2.582 138 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.222 138 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.222 138 G C -0.626 174.354 174.900 0.133 0.000 1.311 138 G CA -0.471 44.671 45.100 0.070 0.000 0.915 138 G HN 0.844 nan 8.290 nan 0.000 0.528 139 T N 1.167 115.821 114.554 0.166 0.000 2.849 139 T HA 0.423 4.772 4.350 -0.001 0.000 0.289 139 T C 0.892 175.767 174.700 0.291 0.000 1.010 139 T CA 1.350 63.595 62.100 0.242 0.000 1.161 139 T CB -0.052 69.008 68.868 0.320 0.000 0.989 139 T HN 1.844 nan 8.240 nan 0.000 0.523 140 S N 2.725 118.542 115.700 0.195 0.000 2.542 140 S HA 0.778 5.247 4.470 -0.001 0.000 0.293 140 S C -1.227 173.445 174.600 0.120 0.000 1.089 140 S CA -1.051 57.219 58.200 0.116 0.000 0.961 140 S CB 1.644 64.927 63.200 0.138 0.000 1.062 140 S HN 0.508 nan 8.310 nan 0.000 0.483 141 F N 2.915 122.715 119.950 -0.250 0.000 2.539 141 F HA 0.474 5.000 4.527 -0.001 0.000 0.328 141 F C -0.955 174.667 175.800 -0.296 0.000 1.148 141 F CA -0.558 57.329 58.000 -0.189 0.000 0.940 141 F CB 1.321 40.203 39.000 -0.196 0.000 1.194 141 F HN 0.771 nan 8.300 nan 0.000 0.438 142 H N 7.106 125.980 119.070 -0.326 0.000 2.539 142 H HA 0.421 4.976 4.556 -0.001 0.000 0.332 142 H C -1.483 173.640 175.328 -0.341 0.000 1.031 142 H CA -0.437 55.475 56.048 -0.228 0.000 1.206 142 H CB 2.027 31.773 29.762 -0.027 0.000 1.446 142 H HN 0.678 nan 8.280 nan 0.000 0.496 143 F N 5.156 124.931 119.950 -0.292 0.000 2.608 143 F HA 0.489 5.015 4.527 -0.001 0.000 0.309 143 F C -1.961 173.956 175.800 0.195 0.000 1.103 143 F CA -1.006 56.846 58.000 -0.247 0.000 0.954 143 F CB 1.458 40.153 39.000 -0.509 0.000 1.267 143 F HN 0.388 nan 8.300 nan 0.000 0.444 144 F N 2.218 121.717 119.950 -0.752 0.000 2.619 144 F HA 0.818 5.345 4.527 -0.001 0.000 0.308 144 F C -1.358 174.142 175.800 -0.501 0.000 1.097 144 F CA -0.899 56.846 58.000 -0.426 0.000 0.953 144 F CB 1.538 40.477 39.000 -0.103 0.000 1.287 144 F HN 0.541 nan 8.300 nan 0.000 0.446 145 S N 1.059 116.781 115.700 0.036 0.000 2.541 145 S HA 0.869 5.338 4.470 -0.001 0.000 0.271 145 S C -1.907 172.868 174.600 0.293 0.000 1.133 145 S CA -0.769 57.509 58.200 0.129 0.000 0.876 145 S CB 1.722 64.992 63.200 0.118 0.000 1.105 145 S HN 0.877 nan 8.310 nan 0.000 0.470 146 V N 1.568 121.646 119.914 0.274 0.000 2.531 146 V HA 0.892 5.011 4.120 -0.001 0.000 0.301 146 V C 0.569 176.761 176.094 0.164 0.000 1.034 146 V CA 0.111 62.541 62.300 0.217 0.000 0.865 146 V CB 1.311 33.284 31.823 0.250 0.000 0.995 146 V HN 1.318 nan 8.190 nan 0.000 0.424 147 G N 2.138 111.025 108.800 0.145 0.000 2.672 147 G HA2 0.559 4.519 3.960 -0.001 0.000 0.292 147 G HA3 0.559 4.519 3.960 -0.001 0.000 0.292 147 G C 0.371 175.356 174.900 0.141 0.000 1.375 147 G CA -0.009 45.164 45.100 0.121 0.000 0.890 147 G HN 0.890 nan 8.290 nan 0.000 0.476 148 G N -1.029 107.832 108.800 0.102 0.000 3.233 148 G HA2 0.483 4.442 3.960 -0.001 0.000 0.227 148 G HA3 0.483 4.442 3.960 -0.001 0.000 0.227 148 G C 0.303 175.254 174.900 0.084 0.000 1.175 148 G CA 0.569 45.740 45.100 0.119 0.000 0.781 148 G HN 0.904 nan 8.290 nan 0.000 0.542 149 E N -2.024 118.140 120.200 -0.059 0.000 2.422 149 E HA 0.561 4.910 4.350 -0.001 0.000 0.280 149 E C -0.697 175.364 176.600 -0.899 0.000 1.091 149 E CA -1.160 54.957 56.400 -0.471 0.000 0.849 149 E CB 0.337 29.873 29.700 -0.273 0.000 1.353 149 E HN 0.088 nan 8.360 nan 0.000 0.449 150 A N 1.071 123.094 122.820 -1.329 0.000 2.561 150 A HA 0.233 4.552 4.320 -0.001 0.000 0.234 150 A C 0.090 177.493 177.584 -0.301 0.000 1.055 150 A CA -0.296 51.230 52.037 -0.851 0.000 0.756 150 A CB -0.064 18.604 19.000 -0.553 0.000 0.986 150 A HN 0.516 nan 8.150 nan 0.000 0.505 151 L N 1.912 123.032 121.223 -0.173 0.000 2.513 151 L HA 0.134 4.473 4.340 -0.001 0.000 0.272 151 L C 0.376 177.134 176.870 -0.186 0.000 1.187 151 L CA 0.851 55.621 54.840 -0.117 0.000 0.895 151 L CB 0.038 42.053 42.059 -0.073 0.000 1.147 151 L HN 0.737 nan 8.230 nan 0.000 0.483 152 E N 5.614 125.719 120.200 -0.159 0.000 2.259 152 E HA 0.433 4.782 4.350 -0.001 0.000 0.281 152 E C -0.992 175.422 176.600 -0.310 0.000 1.027 152 E CA -0.351 55.903 56.400 -0.245 0.000 0.838 152 E CB 1.103 30.703 29.700 -0.167 0.000 1.066 152 E HN 0.542 nan 8.360 nan 0.000 0.401 153 L N 2.500 123.486 121.223 -0.395 0.000 2.334 153 L HA 0.416 4.755 4.340 -0.001 0.000 0.273 153 L C -0.393 176.442 176.870 -0.057 0.000 1.013 153 L CA -1.022 53.633 54.840 -0.308 0.000 0.816 153 L CB 1.660 43.380 42.059 -0.564 0.000 1.278 153 L HN 0.412 nan 8.230 nan 0.000 0.431 154 Q N 1.058 120.916 119.800 0.097 0.000 2.333 154 Q HA 0.574 4.913 4.340 -0.001 0.000 0.267 154 Q C -0.484 175.676 176.000 0.266 0.000 1.012 154 Q CA -0.390 55.522 55.803 0.182 0.000 0.824 154 Q CB 2.169 30.941 28.738 0.056 0.000 1.290 154 Q HN 0.683 nan 8.270 nan 0.000 0.449 155 G N 1.995 110.905 108.800 0.183 0.000 2.370 155 G HA2 0.555 4.515 3.960 -0.001 0.000 0.272 155 G HA3 0.555 4.515 3.960 -0.001 0.000 0.272 155 G C -1.121 173.689 174.900 -0.150 0.000 1.208 155 G CA -0.313 44.587 45.100 -0.333 0.000 0.856 155 G HN 0.500 nan 8.290 nan 0.000 0.500 156 V N 3.523 123.308 119.914 -0.215 0.000 2.623 156 V HA 0.409 4.528 4.120 -0.001 0.000 0.304 156 V C -0.219 175.802 176.094 -0.120 0.000 1.054 156 V CA -0.609 61.633 62.300 -0.096 0.000 0.882 156 V CB 1.706 33.509 31.823 -0.033 0.000 1.002 156 V HN 0.651 nan 8.190 nan 0.000 0.424 157 L N 3.677 124.868 121.223 -0.053 0.000 2.329 157 L HA 0.481 4.821 4.340 -0.001 0.000 0.279 157 L C 0.800 177.722 176.870 0.087 0.000 1.014 157 L CA -0.481 54.363 54.840 0.007 0.000 0.814 157 L CB 1.709 43.782 42.059 0.024 0.000 1.257 157 L HN 0.669 nan 8.230 nan 0.000 0.424 158 F N 2.013 121.949 119.950 -0.022 0.000 2.134 158 F HA -0.089 4.437 4.527 -0.001 0.000 0.299 158 F C 1.013 176.810 175.800 -0.006 0.000 1.097 158 F CA 1.127 59.121 58.000 -0.010 0.000 1.264 158 F CB 0.228 39.203 39.000 -0.040 0.000 1.001 158 F HN 0.584 nan 8.300 nan 0.000 0.479 159 N N -0.948 117.735 118.700 -0.028 0.000 2.533 159 N HA 0.018 4.757 4.740 -0.001 0.000 0.289 159 N C 0.314 175.786 175.510 -0.062 0.000 1.103 159 N CA -0.396 52.548 53.050 -0.176 0.000 0.877 159 N CB 0.777 38.879 38.487 -0.642 0.000 1.419 159 N HN 0.200 nan 8.380 nan 0.000 0.517 160 Y N 3.688 123.960 120.300 -0.048 0.000 2.421 160 Y HA 0.117 4.666 4.550 -0.001 0.000 0.292 160 Y C 1.275 177.158 175.900 -0.030 0.000 1.136 160 Y CA 0.775 58.865 58.100 -0.017 0.000 1.255 160 Y CB -0.023 38.446 38.460 0.015 0.000 0.991 160 Y HN 0.447 nan 8.280 nan 0.000 0.552 161 R N 0.483 120.576 120.500 -0.677 0.000 2.310 161 R HA 0.117 4.456 4.340 -0.001 0.000 0.202 161 R C 0.103 176.179 176.300 -0.373 0.000 0.933 161 R CA 0.297 56.044 56.100 -0.589 0.000 1.054 161 R CB -0.131 29.808 30.300 -0.602 0.000 0.985 161 R HN 0.170 nan 8.270 nan 0.000 0.489 162 T N 2.217 116.550 114.554 -0.369 0.000 2.867 162 T HA 0.021 4.370 4.350 -0.001 0.000 0.297 162 T C 0.171 174.546 174.700 -0.542 0.000 0.989 162 T CA 0.531 62.332 62.100 -0.499 0.000 1.159 162 T CB 0.616 69.093 68.868 -0.651 0.000 0.928 162 T HN 0.027 nan 8.240 nan 0.000 0.538 163 K N 3.624 123.718 120.400 -0.509 0.000 2.267 163 K HA 0.237 4.556 4.320 -0.001 0.000 0.282 163 K C -0.738 175.508 176.600 -0.590 0.000 1.078 163 K CA -0.351 55.674 56.287 -0.438 0.000 0.903 163 K CB 0.562 32.902 32.500 -0.266 0.000 1.111 163 K HN 0.532 nan 8.250 nan 0.000 0.475 164 Y N 3.777 123.702 120.300 -0.625 0.000 2.299 164 Y HA 0.168 4.718 4.550 -0.001 0.000 0.326 164 Y C -1.634 173.958 175.900 -0.513 0.000 1.164 164 Y CA -2.063 55.632 58.100 -0.675 0.000 1.234 164 Y CB 0.396 38.247 38.460 -1.014 0.000 1.219 164 Y HN 0.510 nan 8.280 nan 0.000 0.497 165 P HA 0.073 nan 4.420 nan 0.000 0.279 165 P C -0.946 176.437 177.300 0.138 0.000 1.252 165 P CA -0.516 62.597 63.100 0.021 0.000 0.811 165 P CB 0.940 32.663 31.700 0.039 0.000 1.035 166 D N 0.203 120.676 120.400 0.122 0.000 2.472 166 D HA 0.252 4.891 4.640 -0.001 0.000 0.237 166 D C 1.621 177.993 176.300 0.120 0.000 1.141 166 D CA 1.711 55.796 54.000 0.142 0.000 0.875 166 D CB -0.156 40.697 40.800 0.089 0.000 1.192 166 D HN 0.733 nan 8.370 nan 0.000 0.450 167 G N 1.214 110.080 108.800 0.109 0.000 2.195 167 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.246 167 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.246 167 G C 0.497 175.438 174.900 0.069 0.000 0.984 167 G CA 0.533 45.674 45.100 0.069 0.000 0.633 167 G HN 0.832 nan 8.290 nan 0.000 0.525 168 T N -0.905 113.735 114.554 0.142 0.000 2.925 168 T HA 0.755 5.104 4.350 -0.001 0.000 0.285 168 T C 0.010 174.767 174.700 0.096 0.000 1.021 168 T CA -0.868 61.316 62.100 0.140 0.000 1.042 168 T CB 2.328 71.340 68.868 0.239 0.000 1.037 168 T HN 0.521 nan 8.240 nan 0.000 0.481 169 I N 3.666 124.153 120.570 -0.139 0.000 2.330 169 I HA 0.496 4.665 4.170 -0.001 0.000 0.289 169 I C -0.673 175.481 176.117 0.061 0.000 1.001 169 I CA -0.903 60.196 61.300 -0.335 0.000 1.193 169 I CB 0.388 37.907 38.000 -0.802 0.000 1.345 169 I HN 0.695 nan 8.210 nan 0.000 0.461 170 F N 5.279 125.312 119.950 0.139 0.000 2.620 170 F HA 0.787 5.314 4.527 -0.001 0.000 0.320 170 F C -2.906 172.888 175.800 -0.010 0.000 1.069 170 F CA -3.586 54.421 58.000 0.012 0.000 0.953 170 F CB -0.054 38.763 39.000 -0.305 0.000 1.322 170 F HN 0.099 nan 8.300 nan 0.000 0.479 171 P HA 0.130 nan 4.420 nan 0.000 0.263 171 P C -1.072 176.196 177.300 -0.054 0.000 1.195 171 P CA 0.029 62.868 63.100 -0.434 0.000 0.762 171 P CB 0.492 31.493 31.700 -1.165 0.000 0.799 172 K N 2.662 123.112 120.400 0.084 0.000 2.123 172 K HA 0.291 4.611 4.320 -0.001 0.000 0.248 172 K C 0.278 177.029 176.600 0.252 0.000 0.969 172 K CA -0.690 55.694 56.287 0.162 0.000 0.882 172 K CB 0.629 33.172 32.500 0.071 0.000 1.080 172 K HN 0.334 nan 8.250 nan 0.000 0.441 173 N N -0.188 118.637 118.700 0.210 0.000 2.740 173 N HA -0.194 4.545 4.740 -0.001 0.000 0.248 173 N C -0.882 174.779 175.510 0.252 0.000 1.062 173 N CA 0.885 54.050 53.050 0.191 0.000 0.704 173 N CB -1.427 37.140 38.487 0.133 0.000 0.968 173 N HN 0.742 nan 8.380 nan 0.000 0.547 174 A N 0.165 123.150 122.820 0.274 0.000 2.498 174 A HA 0.474 4.794 4.320 -0.001 0.000 0.239 174 A C 1.148 178.894 177.584 0.269 0.000 1.068 174 A CA 0.883 53.103 52.037 0.305 0.000 0.766 174 A CB 0.373 19.522 19.000 0.248 0.000 1.003 174 A HN 0.499 nan 8.150 nan 0.000 0.497 175 T N -1.500 113.135 114.554 0.135 0.000 2.888 175 T HA 0.413 4.762 4.350 -0.001 0.000 0.288 175 T C 0.838 175.162 174.700 -0.627 0.000 1.063 175 T CA 0.080 62.077 62.100 -0.173 0.000 1.010 175 T CB 0.920 69.710 68.868 -0.130 0.000 1.214 175 T HN 0.985 nan 8.240 nan 0.000 0.533 176 V N 1.024 120.288 119.914 -1.083 0.000 2.568 176 V HA -0.158 3.961 4.120 -0.001 0.000 0.253 176 V C 2.312 178.203 176.094 -0.338 0.000 1.072 176 V CA 1.921 63.660 62.300 -0.934 0.000 1.084 176 V CB -0.878 30.581 31.823 -0.606 0.000 0.676 176 V HN 0.809 nan 8.190 nan 0.000 0.469 177 Q N -0.301 119.360 119.800 -0.232 0.000 2.291 177 Q HA -0.074 4.265 4.340 -0.001 0.000 0.205 177 Q C 2.360 178.329 176.000 -0.051 0.000 0.970 177 Q CA 1.523 57.258 55.803 -0.114 0.000 0.876 177 Q CB -0.523 28.156 28.738 -0.098 0.000 0.935 177 Q HN 0.696 nan 8.270 nan 0.000 0.455 178 S N 1.379 117.074 115.700 -0.008 0.000 2.442 178 S HA -0.147 4.323 4.470 -0.001 0.000 0.236 178 S C 1.684 176.322 174.600 0.063 0.000 1.007 178 S CA 0.776 59.045 58.200 0.115 0.000 0.965 178 S CB -0.064 63.288 63.200 0.253 0.000 0.773 178 S HN 0.453 nan 8.310 nan 0.000 0.504 179 Q N 0.214 120.030 119.800 0.027 0.000 2.436 179 Q HA -0.024 4.315 4.340 -0.001 0.000 0.209 179 Q C 2.014 178.014 176.000 -0.000 0.000 0.965 179 Q CA 1.219 57.032 55.803 0.016 0.000 0.910 179 Q CB -0.007 28.738 28.738 0.013 0.000 0.980 179 Q HN 0.701 nan 8.270 nan 0.000 0.491 180 V N -5.434 114.478 119.914 -0.003 0.000 3.102 180 V HA 0.331 4.451 4.120 -0.001 0.000 0.225 180 V C 0.316 176.412 176.094 0.004 0.000 1.301 180 V CA -0.255 62.044 62.300 -0.002 0.000 1.308 180 V CB 1.017 32.833 31.823 -0.012 0.000 1.129 180 V HN 0.082 nan 8.190 nan 0.000 0.502 181 M N 2.732 122.331 119.600 -0.002 0.000 2.437 181 M HA 0.455 4.935 4.480 -0.001 0.000 0.203 181 M C -2.090 174.192 176.300 -0.029 0.000 0.957 181 M CA -0.122 55.175 55.300 -0.004 0.000 0.872 181 M CB 1.345 33.941 32.600 -0.007 0.000 2.556 181 M HN 0.537 nan 8.290 nan 0.000 0.428 182 N N 1.694 120.371 118.700 -0.038 0.000 2.483 182 N HA 0.358 5.097 4.740 -0.001 0.000 0.267 182 N C 0.791 176.174 175.510 -0.212 0.000 0.998 182 N CA 0.049 53.002 53.050 -0.161 0.000 0.918 182 N CB 1.471 39.797 38.487 -0.268 0.000 1.215 182 N HN 0.682 nan 8.380 nan 0.000 0.500 183 T N -0.237 114.228 114.554 -0.148 0.000 3.051 183 T HA -0.091 4.259 4.350 -0.001 0.000 0.269 183 T C 1.201 175.825 174.700 -0.126 0.000 1.127 183 T CA 0.877 62.916 62.100 -0.103 0.000 1.107 183 T CB 0.029 68.856 68.868 -0.068 0.000 0.898 183 T HN 0.629 nan 8.240 nan 0.000 0.517 184 E N 0.900 120.959 120.200 -0.236 0.000 2.150 184 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 184 E C 0.206 176.753 176.600 -0.088 0.000 0.985 184 E CA 0.580 56.863 56.400 -0.195 0.000 0.814 184 E CB -0.077 29.476 29.700 -0.246 0.000 0.752 184 E HN 0.636 nan 8.360 nan 0.000 0.466 185 H N 1.644 120.736 119.070 0.036 0.000 3.195 185 H HA 0.150 4.706 4.556 -0.001 0.000 0.241 185 H C -0.478 174.968 175.328 0.197 0.000 1.823 185 H CA 0.315 56.422 56.048 0.099 0.000 1.466 185 H CB -0.404 29.341 29.762 -0.028 0.000 1.819 185 H HN -0.076 nan 8.280 nan 0.000 0.575 186 K N 1.399 121.928 120.400 0.215 0.000 2.221 186 K HA 0.796 5.116 4.320 -0.001 0.000 0.258 186 K C -0.107 176.440 176.600 -0.088 0.000 0.944 186 K CA -0.747 55.564 56.287 0.040 0.000 0.823 186 K CB 3.094 35.542 32.500 -0.086 0.000 1.113 186 K HN 0.468 nan 8.250 nan 0.000 0.431 187 A N 2.266 124.876 122.820 -0.349 0.000 2.602 187 A HA 0.716 5.035 4.320 -0.001 0.000 0.290 187 A C -1.889 175.230 177.584 -0.775 0.000 1.114 187 A CA -0.747 50.951 52.037 -0.564 0.000 0.683 187 A CB 0.960 19.473 19.000 -0.811 0.000 1.281 187 A HN 0.522 nan 8.150 nan 0.000 0.416 188 Y N -0.217 119.819 120.300 -0.440 0.000 2.377 188 Y HA 0.507 5.056 4.550 -0.001 0.000 0.339 188 Y C 0.180 175.622 175.900 -0.763 0.000 1.011 188 Y CA -0.759 57.057 58.100 -0.474 0.000 1.093 188 Y CB 1.773 40.055 38.460 -0.296 0.000 1.201 188 Y HN 0.505 nan 8.280 nan 0.000 0.455 189 L N 5.127 125.976 121.223 -0.623 0.000 2.448 189 L HA 0.178 4.518 4.340 -0.001 0.000 0.278 189 L C 0.075 176.777 176.870 -0.280 0.000 1.201 189 L CA 0.106 54.500 54.840 -0.744 0.000 1.036 189 L CB -0.984 40.744 42.059 -0.552 0.000 1.325 189 L HN 0.724 nan 8.230 nan 0.000 0.441 190 D N 1.727 122.029 120.400 -0.164 0.000 2.513 190 D HA 0.172 4.812 4.640 -0.001 0.000 0.222 190 D C 0.090 176.464 176.300 0.124 0.000 1.210 190 D CA -0.155 53.872 54.000 0.045 0.000 0.825 190 D CB 0.173 40.996 40.800 0.038 0.000 1.037 190 D HN 0.354 nan 8.370 nan 0.000 0.506 191 K N -0.034 120.480 120.400 0.190 0.000 2.557 191 K HA 0.275 4.594 4.320 -0.001 0.000 0.261 191 K C -1.283 175.433 176.600 0.194 0.000 0.932 191 K CA -0.669 55.725 56.287 0.179 0.000 0.829 191 K CB 1.573 34.176 32.500 0.172 0.000 1.358 191 K HN -0.201 nan 8.250 nan 0.000 0.430 192 N N 2.157 120.930 118.700 0.122 0.000 2.483 192 N HA 0.144 4.883 4.740 -0.001 0.000 0.269 192 N C -0.592 174.986 175.510 0.112 0.000 1.209 192 N CA 0.190 53.312 53.050 0.120 0.000 0.969 192 N CB 0.980 39.514 38.487 0.079 0.000 1.173 192 N HN 0.612 nan 8.380 nan 0.000 0.475 193 K N -0.785 119.688 120.400 0.121 0.000 3.020 193 K HA -0.261 4.058 4.320 -0.001 0.000 0.266 193 K C 0.098 176.748 176.600 0.085 0.000 1.067 193 K CA 0.729 57.077 56.287 0.101 0.000 0.780 193 K CB -1.357 31.189 32.500 0.077 0.000 1.220 193 K HN 0.632 nan 8.250 nan 0.000 0.483 194 A N -0.606 122.271 122.820 0.096 0.000 1.964 194 A HA 0.182 4.502 4.320 -0.001 0.000 0.198 194 A C -0.045 177.475 177.584 -0.107 0.000 1.599 194 A CA 0.004 52.013 52.037 -0.046 0.000 0.968 194 A CB 0.322 19.223 19.000 -0.165 0.000 1.029 194 A HN 0.227 nan 8.150 nan 0.000 0.508 195 Y N 1.613 121.969 120.300 0.093 0.000 2.454 195 Y HA 0.415 4.964 4.550 -0.001 0.000 0.345 195 Y C -2.573 173.521 175.900 0.324 0.000 0.970 195 Y CA -2.818 55.364 58.100 0.135 0.000 1.204 195 Y CB 0.330 38.681 38.460 -0.181 0.000 1.122 195 Y HN 0.176 nan 8.280 nan 0.000 0.514 196 P HA -0.013 nan 4.420 nan 0.000 0.271 196 P C 0.841 178.319 177.300 0.296 0.000 1.216 196 P CA 0.093 63.340 63.100 0.245 0.000 0.771 196 P CB 1.199 32.947 31.700 0.080 0.000 0.864 197 V N 3.966 123.931 119.914 0.085 0.000 2.332 197 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 197 V C 2.163 178.196 176.094 -0.102 0.000 1.055 197 V CA 2.450 64.687 62.300 -0.105 0.000 1.038 197 V CB -1.375 30.215 31.823 -0.388 0.000 0.651 197 V HN 0.695 nan 8.190 nan 0.000 0.450 198 E N -0.782 119.338 120.200 -0.134 0.000 2.338 198 E HA -0.196 4.153 4.350 -0.001 0.000 0.197 198 E C 1.965 178.480 176.600 -0.142 0.000 1.007 198 E CA 1.665 57.981 56.400 -0.139 0.000 0.849 198 E CB -0.495 29.163 29.700 -0.070 0.000 0.774 198 E HN 0.623 nan 8.360 nan 0.000 0.506 199 C N -0.307 118.861 119.300 -0.221 0.000 2.551 199 C HA 0.206 4.665 4.460 -0.001 0.000 0.277 199 C C 0.212 174.835 174.990 -0.611 0.000 1.349 199 C CA -0.491 58.194 59.018 -0.554 0.000 1.750 199 C CB -0.889 26.270 27.740 -0.968 0.000 2.058 199 C HN 0.459 nan 8.230 nan 0.000 0.518 200 W N 0.033 121.308 121.300 -0.041 0.000 2.819 200 W HA 0.610 5.269 4.660 -0.001 0.000 0.337 200 W C -0.550 175.918 176.519 -0.086 0.000 1.077 200 W CA -0.688 56.608 57.345 -0.080 0.000 1.226 200 W CB 1.040 30.414 29.460 -0.144 0.000 1.419 200 W HN -0.132 nan 8.180 nan 0.000 0.502 201 V N -0.384 119.585 119.914 0.091 0.000 3.040 201 V HA 0.707 4.827 4.120 -0.001 0.000 0.312 201 V C -2.813 173.167 176.094 -0.191 0.000 1.115 201 V CA -3.583 58.684 62.300 -0.055 0.000 0.998 201 V CB 1.628 33.420 31.823 -0.052 0.000 1.042 201 V HN 0.267 nan 8.190 nan 0.000 0.433 202 P HA 0.114 nan 4.420 nan 0.000 0.264 202 P C -0.813 176.304 177.300 -0.304 0.000 1.193 202 P CA 0.433 63.227 63.100 -0.511 0.000 0.763 202 P CB 0.151 31.136 31.700 -1.192 0.000 0.810 203 D N 5.433 125.711 120.400 -0.203 0.000 2.344 203 D HA 0.043 4.682 4.640 -0.001 0.000 0.253 203 D C -1.260 175.042 176.300 0.003 0.000 1.255 203 D CA -2.129 51.824 54.000 -0.078 0.000 0.894 203 D CB 0.491 41.240 40.800 -0.084 0.000 1.067 203 D HN 0.216 nan 8.370 nan 0.000 0.492 204 P HA -0.103 nan 4.420 nan 0.000 0.226 204 P C 1.068 178.421 177.300 0.088 0.000 1.153 204 P CA 0.846 64.034 63.100 0.146 0.000 0.777 204 P CB -0.038 31.744 31.700 0.136 0.000 0.794 205 T N -4.058 110.524 114.554 0.046 0.000 3.085 205 T HA 0.115 4.464 4.350 -0.001 0.000 0.263 205 T C 1.295 176.010 174.700 0.024 0.000 1.127 205 T CA 0.260 62.377 62.100 0.029 0.000 1.103 205 T CB 0.019 68.894 68.868 0.011 0.000 0.921 205 T HN 0.105 nan 8.240 nan 0.000 0.510 206 R N 0.011 120.528 120.500 0.028 0.000 3.361 206 R HA 0.474 4.814 4.340 -0.001 0.000 0.188 206 R C -0.104 176.230 176.300 0.057 0.000 1.441 206 R CA -0.832 55.281 56.100 0.023 0.000 0.810 206 R CB 0.099 30.391 30.300 -0.014 0.000 1.658 206 R HN -0.011 nan 8.270 nan 0.000 0.483 207 N N 1.325 120.055 118.700 0.050 0.000 2.725 207 N HA -0.213 4.526 4.740 -0.001 0.000 0.249 207 N C 0.451 176.009 175.510 0.081 0.000 1.103 207 N CA 1.117 54.219 53.050 0.087 0.000 0.707 207 N CB -0.712 37.885 38.487 0.183 0.000 1.043 207 N HN 0.608 nan 8.380 nan 0.000 0.553 208 E N 0.436 120.667 120.200 0.053 0.000 2.160 208 E HA -0.148 4.201 4.350 -0.001 0.000 0.195 208 E C 0.991 177.617 176.600 0.044 0.000 0.991 208 E CA 1.064 57.491 56.400 0.044 0.000 0.810 208 E CB 0.033 29.755 29.700 0.036 0.000 0.742 208 E HN 0.289 nan 8.360 nan 0.000 0.466 209 N N -0.067 118.658 118.700 0.041 0.000 2.279 209 N HA 0.056 4.795 4.740 -0.001 0.000 0.226 209 N C -1.498 174.043 175.510 0.053 0.000 1.126 209 N CA 0.110 53.185 53.050 0.042 0.000 0.846 209 N CB 0.748 39.251 38.487 0.027 0.000 1.050 209 N HN -0.111 nan 8.380 nan 0.000 0.502 210 T N 0.065 114.657 114.554 0.063 0.000 2.909 210 T HA 0.471 4.820 4.350 -0.001 0.000 0.299 210 T C -1.002 173.730 174.700 0.053 0.000 1.073 210 T CA -0.754 61.398 62.100 0.086 0.000 0.999 210 T CB 1.666 70.605 68.868 0.118 0.000 1.098 210 T HN -0.090 nan 8.240 nan 0.000 0.477 211 R N 2.485 123.007 120.500 0.038 0.000 2.343 211 R HA 0.464 4.803 4.340 -0.001 0.000 0.320 211 R C -1.183 174.988 176.300 -0.215 0.000 0.956 211 R CA -0.701 55.313 56.100 -0.144 0.000 0.836 211 R CB 0.791 31.088 30.300 -0.005 0.000 1.151 211 R HN 0.799 nan 8.270 nan 0.000 0.450 212 Y N 0.232 120.208 120.300 -0.540 0.000 2.524 212 Y HA 0.811 5.361 4.550 -0.001 0.000 0.344 212 Y C -1.188 174.130 175.900 -0.971 0.000 1.012 212 Y CA -1.812 55.967 58.100 -0.535 0.000 1.068 212 Y CB 1.438 39.872 38.460 -0.043 0.000 1.249 212 Y HN 0.324 nan 8.280 nan 0.000 0.468 213 F N 1.383 121.108 119.950 -0.375 0.000 2.588 213 F HA 0.771 5.297 4.527 -0.001 0.000 0.318 213 F C 0.111 175.685 175.800 -0.377 0.000 1.155 213 F CA -0.998 56.726 58.000 -0.460 0.000 0.967 213 F CB 2.519 40.985 39.000 -0.889 0.000 1.236 213 F HN 0.959 nan 8.300 nan 0.000 0.455 214 G N 0.617 109.538 108.800 0.202 0.000 2.718 214 G HA2 0.643 4.603 3.960 -0.001 0.000 0.295 214 G HA3 0.643 4.603 3.960 -0.001 0.000 0.295 214 G C -1.761 173.275 174.900 0.226 0.000 1.421 214 G CA -0.873 44.376 45.100 0.248 0.000 0.902 214 G HN 0.461 nan 8.290 nan 0.000 0.501 215 T N 1.097 115.739 114.554 0.147 0.000 2.937 215 T HA 0.420 4.769 4.350 -0.001 0.000 0.297 215 T C -0.832 174.075 174.700 0.344 0.000 0.991 215 T CA -0.346 61.897 62.100 0.237 0.000 0.990 215 T CB 1.557 70.538 68.868 0.188 0.000 0.991 215 T HN 0.520 nan 8.240 nan 0.000 0.440 216 L N 3.797 125.274 121.223 0.424 0.000 2.275 216 L HA 0.616 4.956 4.340 -0.001 0.000 0.288 216 L C -0.311 176.697 176.870 0.230 0.000 1.046 216 L CA 0.165 55.235 54.840 0.383 0.000 0.805 216 L CB 0.971 43.180 42.059 0.249 0.000 1.193 216 L HN 0.602 nan 8.230 nan 0.000 0.426 217 T N 4.487 119.165 114.554 0.207 0.000 2.842 217 T HA 0.590 4.940 4.350 -0.001 0.000 0.308 217 T C 0.188 174.972 174.700 0.139 0.000 1.041 217 T CA -0.470 61.725 62.100 0.159 0.000 0.964 217 T CB 1.082 70.045 68.868 0.158 0.000 0.972 217 T HN 0.775 nan 8.240 nan 0.000 0.460 218 G N 0.923 109.791 108.800 0.114 0.000 2.437 218 G HA2 0.764 4.724 3.960 -0.001 0.000 0.319 218 G HA3 0.764 4.724 3.960 -0.001 0.000 0.319 218 G C -0.014 174.936 174.900 0.083 0.000 1.158 218 G CA -0.546 44.613 45.100 0.098 0.000 0.899 218 G HN 1.032 nan 8.290 nan 0.000 0.502 219 G N -0.000 108.842 108.800 0.071 0.000 2.535 219 G HA2 0.061 4.020 3.960 -0.001 0.000 0.662 219 G HA3 0.061 4.020 3.960 -0.001 0.000 0.662 219 G C 0.229 175.155 174.900 0.044 0.000 1.417 219 G CA 0.034 45.166 45.100 0.053 0.000 0.866 219 G HN 0.640 nan 8.290 nan 0.000 0.647 220 E N 0.650 120.864 120.200 0.022 0.000 2.153 220 E HA -0.109 4.240 4.350 -0.001 0.000 0.194 220 E C 1.357 177.962 176.600 0.008 0.000 0.988 220 E CA 1.337 57.738 56.400 0.002 0.000 0.811 220 E CB 0.087 29.782 29.700 -0.009 0.000 0.746 220 E HN 0.354 nan 8.360 nan 0.000 0.466 221 N N 0.453 119.166 118.700 0.021 0.000 2.235 221 N HA 0.099 4.839 4.740 -0.001 0.000 0.231 221 N C -0.732 174.801 175.510 0.037 0.000 1.177 221 N CA -0.032 53.032 53.050 0.024 0.000 0.874 221 N CB 1.238 39.737 38.487 0.020 0.000 1.097 221 N HN -0.072 nan 8.380 nan 0.000 0.518 222 V N 4.316 124.260 119.914 0.050 0.000 2.540 222 V HA 0.054 4.173 4.120 -0.001 0.000 0.297 222 V C -1.852 174.279 176.094 0.062 0.000 1.024 222 V CA -0.603 61.734 62.300 0.062 0.000 1.105 222 V CB 0.488 32.360 31.823 0.081 0.000 0.938 222 V HN 0.098 nan 8.190 nan 0.000 0.482 223 P HA 0.319 nan 4.420 nan 0.000 0.281 223 P C -2.694 174.635 177.300 0.049 0.000 1.252 223 P CA -1.951 61.176 63.100 0.045 0.000 0.778 223 P CB 0.420 32.139 31.700 0.032 0.000 0.895 224 P HA 0.110 nan 4.420 nan 0.000 0.268 224 P C -0.668 176.618 177.300 -0.024 0.000 1.204 224 P CA 0.238 63.364 63.100 0.044 0.000 0.768 224 P CB 0.374 32.105 31.700 0.052 0.000 0.842 225 V N 5.294 125.163 119.914 -0.074 0.000 2.357 225 V HA 0.311 4.430 4.120 -0.001 0.000 0.281 225 V C -0.212 175.676 176.094 -0.345 0.000 1.015 225 V CA -0.324 61.861 62.300 -0.192 0.000 0.827 225 V CB 0.872 32.607 31.823 -0.147 0.000 1.018 225 V HN 0.364 nan 8.190 nan 0.000 0.432 226 L N 5.175 126.176 121.223 -0.370 0.000 2.342 226 L HA 0.613 4.952 4.340 -0.001 0.000 0.276 226 L C -0.470 176.188 176.870 -0.353 0.000 0.997 226 L CA -0.607 54.027 54.840 -0.343 0.000 0.838 226 L CB 1.432 43.370 42.059 -0.202 0.000 1.224 226 L HN 0.555 nan 8.230 nan 0.000 0.416 227 H N 4.868 123.880 119.070 -0.097 0.000 2.473 227 H HA 0.596 5.151 4.556 -0.001 0.000 0.327 227 H C -0.304 174.966 175.328 -0.097 0.000 1.105 227 H CA -0.411 55.587 56.048 -0.082 0.000 1.280 227 H CB 2.432 32.149 29.762 -0.075 0.000 1.450 227 H HN 0.547 nan 8.280 nan 0.000 0.492 228 I N -0.525 120.066 120.570 0.035 0.000 2.608 228 I HA 0.680 4.850 4.170 -0.001 0.000 0.295 228 I C -0.419 175.677 176.117 -0.034 0.000 1.049 228 I CA -0.683 60.599 61.300 -0.030 0.000 1.063 228 I CB 2.694 40.658 38.000 -0.059 0.000 1.248 228 I HN 0.431 nan 8.210 nan 0.000 0.424 229 T N 2.473 116.991 114.554 -0.062 0.000 3.003 229 T HA 0.218 4.568 4.350 -0.001 0.000 0.354 229 T C -0.682 173.973 174.700 -0.076 0.000 1.651 229 T CA -0.640 61.422 62.100 -0.064 0.000 1.103 229 T CB 1.164 69.998 68.868 -0.056 0.000 1.450 229 T HN 0.925 nan 8.240 nan 0.000 0.484 230 N N 1.468 120.124 118.700 -0.073 0.000 2.276 230 N HA 0.085 4.825 4.740 -0.001 0.000 0.212 230 N C 1.036 176.519 175.510 -0.045 0.000 1.127 230 N CA 0.481 53.491 53.050 -0.066 0.000 0.834 230 N CB 0.141 38.581 38.487 -0.078 0.000 1.014 230 N HN 0.643 nan 8.380 nan 0.000 0.491 231 T N -4.625 109.900 114.554 -0.048 0.000 3.044 231 T HA 0.543 4.892 4.350 -0.001 0.000 0.260 231 T C 0.453 175.125 174.700 -0.045 0.000 1.019 231 T CA -0.357 61.719 62.100 -0.041 0.000 0.921 231 T CB 0.059 68.903 68.868 -0.040 0.000 1.053 231 T HN 0.261 nan 8.240 nan 0.000 0.533 232 A N 1.233 124.020 122.820 -0.056 0.000 2.288 232 A HA 0.701 5.021 4.320 -0.001 0.000 0.320 232 A C -0.146 177.397 177.584 -0.068 0.000 1.217 232 A CA -0.564 51.433 52.037 -0.067 0.000 0.840 232 A CB 0.956 19.904 19.000 -0.086 0.000 1.179 232 A HN 0.318 nan 8.150 nan 0.000 0.504 233 T N 1.917 116.434 114.554 -0.061 0.000 2.861 233 T HA 0.543 4.893 4.350 -0.001 0.000 0.287 233 T C -0.288 174.373 174.700 -0.064 0.000 1.003 233 T CA -0.251 61.816 62.100 -0.055 0.000 0.977 233 T CB 1.528 70.379 68.868 -0.028 0.000 0.996 233 T HN 0.552 nan 8.240 nan 0.000 0.448 234 T N 2.632 117.141 114.554 -0.076 0.000 2.767 234 T HA 0.448 4.798 4.350 -0.001 0.000 0.284 234 T C 0.237 174.934 174.700 -0.005 0.000 0.973 234 T CA -0.503 61.553 62.100 -0.074 0.000 0.996 234 T CB 0.879 69.650 68.868 -0.161 0.000 0.927 234 T HN 0.343 nan 8.240 nan 0.000 0.456 235 V N 5.302 125.227 119.914 0.019 0.000 2.498 235 V HA 0.205 4.324 4.120 -0.001 0.000 0.279 235 V C 1.010 177.163 176.094 0.098 0.000 1.048 235 V CA -0.187 62.143 62.300 0.051 0.000 0.967 235 V CB 0.980 32.826 31.823 0.038 0.000 0.988 235 V HN 0.841 nan 8.190 nan 0.000 0.473 236 L N 5.006 126.295 121.223 0.110 0.000 2.607 236 L HA 0.292 4.631 4.340 -0.001 0.000 0.228 236 L C 0.416 177.352 176.870 0.111 0.000 1.123 236 L CA 0.116 55.043 54.840 0.146 0.000 0.890 236 L CB -0.078 42.072 42.059 0.152 0.000 1.103 236 L HN 0.463 nan 8.230 nan 0.000 0.468 237 L N 1.102 122.377 121.223 0.087 0.000 2.426 237 L HA 0.083 4.423 4.340 -0.001 0.000 0.271 237 L C 0.387 177.293 176.870 0.060 0.000 1.169 237 L CA -0.499 54.386 54.840 0.075 0.000 0.836 237 L CB 0.208 42.305 42.059 0.063 0.000 1.112 237 L HN 0.163 nan 8.230 nan 0.000 0.465 238 D N 1.121 121.560 120.400 0.065 0.000 2.440 238 D HA 0.014 4.653 4.640 -0.001 0.000 0.269 238 D C 0.710 176.993 176.300 -0.028 0.000 1.249 238 D CA -0.465 53.556 54.000 0.035 0.000 1.055 238 D CB 0.456 41.310 40.800 0.090 0.000 1.104 238 D HN 0.490 nan 8.370 nan 0.000 0.561 239 E N -1.138 118.964 120.200 -0.164 0.000 2.267 239 E HA -0.085 4.264 4.350 -0.001 0.000 0.197 239 E C 1.104 177.466 176.600 -0.396 0.000 0.998 239 E CA 1.033 57.227 56.400 -0.343 0.000 0.830 239 E CB -0.526 28.844 29.700 -0.550 0.000 0.751 239 E HN 0.433 nan 8.360 nan 0.000 0.491 240 F N -0.427 119.530 119.950 0.011 0.000 2.765 240 F HA 0.341 4.868 4.527 -0.001 0.000 0.302 240 F C 1.538 177.346 175.800 0.014 0.000 1.111 240 F CA 0.274 58.281 58.000 0.011 0.000 1.359 240 F CB 0.256 39.261 39.000 0.009 0.000 1.097 240 F HN 0.078 nan 8.300 nan 0.000 0.577 241 G N 0.756 109.631 108.800 0.125 0.000 2.147 241 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.244 241 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.244 241 G C -0.305 174.656 174.900 0.101 0.000 1.005 241 G CA 0.106 45.260 45.100 0.091 0.000 0.713 241 G HN 0.188 nan 8.290 nan 0.000 0.515 242 V N 0.223 120.212 119.914 0.125 0.000 2.448 242 V HA 0.815 4.934 4.120 -0.001 0.000 0.295 242 V C 1.050 177.202 176.094 0.098 0.000 1.025 242 V CA -0.151 62.213 62.300 0.106 0.000 0.859 242 V CB 1.488 33.376 31.823 0.108 0.000 0.988 242 V HN 0.681 nan 8.190 nan 0.000 0.431 243 G N 4.586 113.439 108.800 0.089 0.000 2.535 243 G HA2 0.585 4.544 3.960 -0.001 0.000 0.303 243 G HA3 0.585 4.544 3.960 -0.001 0.000 0.303 243 G C -2.850 172.104 174.900 0.090 0.000 1.237 243 G CA -1.721 43.435 45.100 0.092 0.000 0.986 243 G HN 0.545 nan 8.290 nan 0.000 0.494 244 P HA 0.129 nan 4.420 nan 0.000 0.264 244 P C -0.549 176.810 177.300 0.098 0.000 1.183 244 P CA 0.371 63.525 63.100 0.091 0.000 0.763 244 P CB 0.477 32.238 31.700 0.102 0.000 0.807 245 L N 3.916 125.189 121.223 0.084 0.000 2.287 245 L HA 0.330 4.670 4.340 -0.001 0.000 0.287 245 L C -0.171 176.757 176.870 0.096 0.000 1.022 245 L CA -0.736 54.157 54.840 0.087 0.000 0.814 245 L CB 1.068 43.161 42.059 0.056 0.000 1.217 245 L HN 0.343 nan 8.230 nan 0.000 0.420 246 C N 3.535 122.916 119.300 0.136 0.000 2.383 246 C HA 0.158 4.617 4.460 -0.001 0.000 0.350 246 C C 0.835 175.899 174.990 0.123 0.000 1.173 246 C CA -0.992 58.116 59.018 0.150 0.000 1.645 246 C CB -1.305 26.552 27.740 0.195 0.000 2.221 246 C HN 0.655 nan 8.230 nan 0.000 0.528 247 K N 1.775 122.230 120.400 0.093 0.000 2.412 247 K HA 0.355 4.674 4.320 -0.001 0.000 0.281 247 K C 1.281 177.927 176.600 0.077 0.000 1.027 247 K CA 0.921 57.245 56.287 0.062 0.000 0.989 247 K CB 0.377 32.892 32.500 0.026 0.000 0.935 247 K HN 0.986 nan 8.250 nan 0.000 0.475 248 G N 3.223 112.057 108.800 0.057 0.000 2.187 248 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.261 248 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.261 248 G C -0.291 174.654 174.900 0.076 0.000 1.000 248 G CA 0.327 45.459 45.100 0.054 0.000 0.718 248 G HN 0.944 nan 8.290 nan 0.000 0.519 249 D N -0.865 119.606 120.400 0.117 0.000 2.723 249 D HA -0.147 4.493 4.640 -0.001 0.000 0.236 249 D C 0.008 176.367 176.300 0.098 0.000 1.138 249 D CA 1.500 55.608 54.000 0.181 0.000 0.676 249 D CB -1.401 39.524 40.800 0.208 0.000 1.069 249 D HN 0.663 nan 8.370 nan 0.000 0.430 250 N N 0.491 119.242 118.700 0.085 0.000 2.314 250 N HA 0.493 5.232 4.740 -0.001 0.000 0.294 250 N C -0.490 175.044 175.510 0.040 0.000 1.029 250 N CA -0.604 52.449 53.050 0.004 0.000 0.845 250 N CB 2.155 40.645 38.487 0.004 0.000 1.321 250 N HN 0.085 nan 8.380 nan 0.000 0.481 251 L N 2.796 123.969 121.223 -0.085 0.000 2.295 251 L HA 0.472 4.812 4.340 -0.001 0.000 0.285 251 L C -1.435 175.344 176.870 -0.152 0.000 1.035 251 L CA -0.459 54.359 54.840 -0.038 0.000 0.806 251 L CB 0.483 42.490 42.059 -0.087 0.000 1.214 251 L HN 0.377 nan 8.230 nan 0.000 0.426 252 Y N 5.575 125.833 120.300 -0.070 0.000 2.328 252 Y HA 0.588 5.137 4.550 -0.001 0.000 0.337 252 Y C -0.547 175.284 175.900 -0.115 0.000 0.966 252 Y CA -0.441 57.607 58.100 -0.087 0.000 1.136 252 Y CB 1.399 39.827 38.460 -0.054 0.000 1.170 252 Y HN 0.406 nan 8.280 nan 0.000 0.470 253 L N 3.442 124.592 121.223 -0.123 0.000 2.341 253 L HA 0.703 5.042 4.340 -0.001 0.000 0.278 253 L C -0.471 176.286 176.870 -0.188 0.000 1.005 253 L CA -0.527 54.115 54.840 -0.329 0.000 0.818 253 L CB 1.812 43.359 42.059 -0.854 0.000 1.259 253 L HN 0.523 nan 8.230 nan 0.000 0.418 254 S N 1.616 117.314 115.700 -0.002 0.000 2.548 254 S HA 0.920 5.389 4.470 -0.001 0.000 0.286 254 S C -0.806 174.054 174.600 0.433 0.000 1.098 254 S CA -0.713 57.630 58.200 0.238 0.000 0.930 254 S CB 2.382 65.803 63.200 0.368 0.000 1.070 254 S HN 0.750 nan 8.310 nan 0.000 0.480 255 A N 1.443 124.562 122.820 0.499 0.000 2.574 255 A HA 0.828 5.147 4.320 -0.001 0.000 0.297 255 A C -1.690 176.152 177.584 0.430 0.000 1.062 255 A CA -0.681 51.674 52.037 0.529 0.000 0.686 255 A CB 1.340 20.649 19.000 0.515 0.000 1.285 255 A HN 0.693 nan 8.150 nan 0.000 0.403 256 V N 1.594 121.718 119.914 0.351 0.000 2.623 256 V HA 0.528 4.647 4.120 -0.001 0.000 0.304 256 V C -1.311 174.810 176.094 0.046 0.000 1.054 256 V CA -0.599 61.767 62.300 0.110 0.000 0.882 256 V CB 2.149 33.961 31.823 -0.018 0.000 1.002 256 V HN 0.877 nan 8.190 nan 0.000 0.424 257 D N 3.182 123.593 120.400 0.019 0.000 2.656 257 D HA 0.193 4.832 4.640 -0.001 0.000 0.303 257 D C -0.427 175.797 176.300 -0.127 0.000 1.199 257 D CA -0.036 53.948 54.000 -0.026 0.000 0.797 257 D CB 2.071 42.986 40.800 0.192 0.000 1.170 257 D HN 0.279 nan 8.370 nan 0.000 0.509 258 V N 1.385 121.162 119.914 -0.228 0.000 2.421 258 V HA -0.045 4.075 4.120 -0.001 0.000 0.271 258 V C 1.556 177.539 176.094 -0.184 0.000 1.031 258 V CA -0.106 62.101 62.300 -0.155 0.000 1.032 258 V CB 0.744 32.439 31.823 -0.214 0.000 1.009 258 V HN 0.569 nan 8.190 nan 0.000 0.477 259 C N 3.837 123.136 119.300 -0.000 0.000 2.563 259 C HA 0.529 4.989 4.460 -0.001 0.000 0.268 259 C C 1.450 176.536 174.990 0.160 0.000 1.365 259 C CA 0.542 59.632 59.018 0.119 0.000 1.754 259 C CB -1.345 26.481 27.740 0.143 0.000 1.932 259 C HN 1.166 nan 8.230 nan 0.000 0.536 260 G N -0.478 108.444 108.800 0.203 0.000 2.332 260 G HA2 0.212 4.171 3.960 -0.001 0.000 0.265 260 G HA3 0.212 4.171 3.960 -0.001 0.000 0.265 260 G C -1.442 173.605 174.900 0.246 0.000 1.329 260 G CA -0.773 44.469 45.100 0.237 0.000 0.949 260 G HN 0.048 nan 8.290 nan 0.000 0.476 261 M N 0.466 120.131 119.600 0.108 0.000 2.383 261 M HA 0.540 5.019 4.480 -0.001 0.000 0.325 261 M C -0.934 175.436 176.300 0.117 0.000 1.092 261 M CA -0.544 54.769 55.300 0.021 0.000 0.961 261 M CB 2.523 35.002 32.600 -0.202 0.000 1.672 261 M HN 0.484 nan 8.290 nan 0.000 0.438 262 F N 1.769 121.740 119.950 0.034 0.000 2.404 262 F HA 0.407 4.933 4.527 -0.001 0.000 0.345 262 F C -0.358 175.457 175.800 0.025 0.000 1.110 262 F CA -0.199 57.846 58.000 0.074 0.000 1.130 262 F CB 0.981 40.117 39.000 0.227 0.000 1.129 262 F HN 0.420 nan 8.300 nan 0.000 0.500 263 T N 6.285 120.408 114.554 -0.719 0.000 2.743 263 T HA 0.207 4.557 4.350 -0.001 0.000 0.292 263 T C -0.277 173.793 174.700 -1.051 0.000 0.972 263 T CA -0.816 60.889 62.100 -0.659 0.000 0.967 263 T CB 0.368 69.027 68.868 -0.348 0.000 0.926 263 T HN 0.696 nan 8.240 nan 0.000 0.459 264 N N 2.270 120.507 118.700 -0.773 0.000 2.364 264 N HA 0.180 4.919 4.740 -0.001 0.000 0.264 264 N C 1.167 176.525 175.510 -0.253 0.000 1.263 264 N CA -0.931 51.825 53.050 -0.491 0.000 0.959 264 N CB 0.639 39.024 38.487 -0.170 0.000 1.204 264 N HN 0.413 nan 8.380 nan 0.000 0.550 265 R N -0.793 119.630 120.500 -0.129 0.000 2.127 265 R HA -0.148 4.191 4.340 -0.001 0.000 0.238 265 R C 1.407 177.658 176.300 -0.081 0.000 1.134 265 R CA 1.791 57.840 56.100 -0.085 0.000 0.975 265 R CB -0.405 29.871 30.300 -0.040 0.000 0.865 265 R HN 0.815 nan 8.270 nan 0.000 0.447 266 S N -1.695 113.957 115.700 -0.080 0.000 2.522 266 S HA 0.075 4.544 4.470 -0.001 0.000 0.227 266 S C 1.395 175.946 174.600 -0.081 0.000 0.986 266 S CA 0.725 58.884 58.200 -0.067 0.000 0.929 266 S CB 0.466 63.633 63.200 -0.055 0.000 0.769 266 S HN 0.593 nan 8.310 nan 0.000 0.529 267 G N 1.085 109.817 108.800 -0.113 0.000 2.213 267 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.236 267 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.236 267 G C 0.271 175.093 174.900 -0.130 0.000 0.991 267 G CA 0.184 45.212 45.100 -0.119 0.000 0.629 267 G HN 1.452 nan 8.290 nan 0.000 0.517 268 S N -0.018 115.609 115.700 -0.122 0.000 2.579 268 S HA 0.619 5.089 4.470 -0.001 0.000 0.275 268 S C -0.073 174.435 174.600 -0.153 0.000 1.345 268 S CA 0.317 58.448 58.200 -0.115 0.000 1.031 268 S CB 1.518 64.670 63.200 -0.080 0.000 0.892 268 S HN 0.586 nan 8.310 nan 0.000 0.529 269 Q N 1.171 120.882 119.800 -0.148 0.000 2.375 269 Q HA 0.449 4.789 4.340 -0.001 0.000 0.271 269 Q C -1.160 174.753 176.000 -0.145 0.000 1.074 269 Q CA -0.616 55.081 55.803 -0.176 0.000 0.808 269 Q CB 2.350 30.950 28.738 -0.230 0.000 1.327 269 Q HN 0.752 nan 8.270 nan 0.000 0.441 270 Q N 1.031 120.808 119.800 -0.039 0.000 2.375 270 Q HA 0.352 4.692 4.340 -0.001 0.000 0.271 270 Q C -1.336 174.714 176.000 0.084 0.000 1.074 270 Q CA -0.711 55.131 55.803 0.065 0.000 0.808 270 Q CB 1.986 30.918 28.738 0.324 0.000 1.327 270 Q HN 0.480 nan 8.270 nan 0.000 0.441 271 W N 1.548 122.929 121.300 0.135 0.000 2.193 271 W HA 0.211 4.871 4.660 -0.000 0.000 0.338 271 W C 0.576 177.119 176.519 0.040 0.000 1.310 271 W CA 0.024 57.415 57.345 0.077 0.000 1.243 271 W CB 0.394 29.881 29.460 0.045 0.000 1.165 271 W HN 0.332 nan 8.180 nan 0.000 0.566 272 R N 2.181 122.805 120.500 0.207 0.000 2.480 272 R HA 0.649 4.988 4.340 -0.001 0.000 0.306 272 R C -0.356 175.912 176.300 -0.055 0.000 0.958 272 R CA -0.578 55.452 56.100 -0.117 0.000 0.861 272 R CB 1.057 31.214 30.300 -0.238 0.000 1.171 272 R HN 0.557 nan 8.270 nan 0.000 0.445 273 G N 3.161 111.893 108.800 -0.114 0.000 2.511 273 G HA2 0.696 4.656 3.960 -0.001 0.000 0.318 273 G HA3 0.696 4.656 3.960 -0.001 0.000 0.318 273 G C -1.357 173.510 174.900 -0.055 0.000 1.210 273 G CA -0.648 44.424 45.100 -0.045 0.000 0.969 273 G HN 0.444 nan 8.290 nan 0.000 0.484 274 L N -0.007 121.221 121.223 0.008 0.000 2.350 274 L HA 0.479 4.818 4.340 -0.001 0.000 0.260 274 L C 0.373 177.281 176.870 0.064 0.000 1.015 274 L CA -0.949 53.900 54.840 0.016 0.000 0.821 274 L CB 2.332 44.399 42.059 0.014 0.000 1.370 274 L HN 0.463 nan 8.230 nan 0.000 0.416 275 S N 0.558 116.298 115.700 0.065 0.000 2.593 275 S HA 0.356 4.825 4.470 -0.001 0.000 0.269 275 S C -0.249 174.433 174.600 0.137 0.000 1.334 275 S CA -0.347 57.932 58.200 0.131 0.000 1.015 275 S CB 0.835 64.108 63.200 0.121 0.000 0.912 275 S HN 0.463 nan 8.310 nan 0.000 0.541 276 R N 1.072 121.699 120.500 0.211 0.000 2.480 276 R HA 0.336 4.676 4.340 -0.001 0.000 0.306 276 R C -1.557 174.884 176.300 0.236 0.000 0.958 276 R CA -0.653 55.533 56.100 0.143 0.000 0.861 276 R CB 0.817 31.176 30.300 0.099 0.000 1.171 276 R HN 0.745 nan 8.270 nan 0.000 0.445 277 Y N 4.540 124.825 120.300 -0.025 0.000 2.309 277 Y HA 0.398 4.947 4.550 -0.001 0.000 0.327 277 Y C -1.532 174.274 175.900 -0.157 0.000 1.172 277 Y CA -0.033 58.085 58.100 0.030 0.000 1.280 277 Y CB 0.683 39.125 38.460 -0.030 0.000 1.234 277 Y HN 0.502 nan 8.280 nan 0.000 0.512 278 F N 5.492 125.034 119.950 -0.680 0.000 2.529 278 F HA 0.440 4.966 4.527 -0.001 0.000 0.320 278 F C -0.524 174.756 175.800 -0.867 0.000 1.118 278 F CA -0.981 56.654 58.000 -0.608 0.000 0.915 278 F CB 1.919 40.742 39.000 -0.295 0.000 1.161 278 F HN 0.350 nan 8.300 nan 0.000 0.445 279 K N 3.806 123.916 120.400 -0.484 0.000 2.502 279 K HA 0.703 5.022 4.320 -0.001 0.000 0.254 279 K C -1.943 174.605 176.600 -0.086 0.000 0.947 279 K CA -0.443 55.692 56.287 -0.254 0.000 0.834 279 K CB 1.717 34.142 32.500 -0.124 0.000 1.112 279 K HN 0.512 nan 8.250 nan 0.000 0.427 280 V N 4.293 124.175 119.914 -0.054 0.000 2.448 280 V HA 0.291 4.411 4.120 -0.001 0.000 0.295 280 V C -0.399 175.676 176.094 -0.032 0.000 1.025 280 V CA -0.929 61.362 62.300 -0.016 0.000 0.859 280 V CB 1.690 33.514 31.823 0.002 0.000 0.988 280 V HN 0.705 nan 8.190 nan 0.000 0.431 281 Q N 4.188 123.985 119.800 -0.005 0.000 2.278 281 Q HA 0.644 4.983 4.340 -0.001 0.000 0.257 281 Q C -1.249 174.766 176.000 0.025 0.000 0.928 281 Q CA -0.413 55.390 55.803 0.000 0.000 0.932 281 Q CB 2.288 31.038 28.738 0.020 0.000 1.221 281 Q HN 0.534 nan 8.270 nan 0.000 0.434 282 L N 2.525 123.759 121.223 0.019 0.000 2.354 282 L HA 0.612 4.952 4.340 -0.001 0.000 0.264 282 L C -0.061 176.974 176.870 0.275 0.000 1.008 282 L CA -0.714 54.195 54.840 0.115 0.000 0.819 282 L CB 1.820 43.900 42.059 0.035 0.000 1.339 282 L HN 0.529 nan 8.230 nan 0.000 0.420 283 R N 0.254 120.970 120.500 0.359 0.000 2.854 283 R HA 0.658 4.997 4.340 -0.001 0.000 0.271 283 R C -1.242 175.202 176.300 0.241 0.000 0.994 283 R CA -1.057 55.243 56.100 0.334 0.000 0.945 283 R CB 1.629 32.026 30.300 0.162 0.000 1.194 283 R HN 0.366 nan 8.270 nan 0.000 0.476 284 K N 1.682 122.061 120.400 -0.035 0.000 2.322 284 K HA 0.196 4.516 4.320 -0.001 0.000 0.283 284 K C -0.381 176.134 176.600 -0.141 0.000 1.042 284 K CA -0.241 55.852 56.287 -0.322 0.000 0.958 284 K CB 1.109 33.326 32.500 -0.471 0.000 0.984 284 K HN 0.437 nan 8.250 nan 0.000 0.473 285 R N 2.187 122.606 120.500 -0.135 0.000 2.575 285 R HA 0.209 4.548 4.340 -0.001 0.000 0.293 285 R C -1.015 175.233 176.300 -0.086 0.000 0.983 285 R CA -0.796 55.261 56.100 -0.071 0.000 0.887 285 R CB 1.404 31.693 30.300 -0.018 0.000 1.184 285 R HN 0.518 nan 8.270 nan 0.000 0.445 286 R N 2.938 123.397 120.500 -0.068 0.000 2.438 286 R HA 0.390 4.730 4.340 -0.001 0.000 0.287 286 R C -1.146 175.126 176.300 -0.045 0.000 1.077 286 R CA -0.244 55.818 56.100 -0.063 0.000 1.034 286 R CB 0.961 31.228 30.300 -0.055 0.000 0.993 286 R HN 0.345 nan 8.270 nan 0.000 0.459 287 V N 3.815 123.702 119.914 -0.045 0.000 2.789 287 V HA 0.302 4.422 4.120 -0.001 0.000 0.311 287 V C -0.842 175.232 176.094 -0.033 0.000 1.073 287 V CA -0.905 61.375 62.300 -0.035 0.000 0.921 287 V CB 2.021 33.826 31.823 -0.030 0.000 1.009 287 V HN 0.680 nan 8.190 nan 0.000 0.426 288 K N 3.835 124.217 120.400 -0.030 0.000 2.159 288 K HA 0.727 5.046 4.320 -0.001 0.000 0.266 288 K C 0.241 176.825 176.600 -0.026 0.000 0.975 288 K CA 1.082 57.353 56.287 -0.028 0.000 0.865 288 K CB 0.715 33.199 32.500 -0.027 0.000 1.087 288 K HN 1.396 nan 8.250 nan 0.000 0.446 289 N N 0.000 118.686 118.700 -0.024 0.000 1.763 289 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 289 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 289 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 289 N HN 0.000 nan 8.380 nan 0.000 0.667