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 3k7e_1_B DATA FIRST_RESID 32 DATA SEQUENCE DPAEKYKMDH RRRGIALIFN HERFFWHLTL PERRGTCADR DNLTRRFSDL DATA SEQUENCE GFEVKCFNDL KAEELLLKIH EVSTVSHADA DCFVCVFLSH GEGNHIYAYD DATA SEQUENCE AKIEIQTLTG LFKGDKCHSL VGKPKIFIIQ ACXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX AGADFLMCYS VAEGXXXXXX TVNGSWYIQD DATA SEQUENCE LCEMLGKYGS SLEFTELLTL VNRKVSQRXX XXXXXXXXXX XXXVPCFASM DATA SEQUENCE LTKKLHFFP 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 32 D HA 0.000 nan 4.640 nan 0.000 0.175 32 D C 0.000 176.296 176.300 -0.007 0.000 2.045 32 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 32 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 33 P HA 0.129 nan 4.420 nan 0.000 0.220 33 P C 1.095 178.400 177.300 0.009 0.000 1.148 33 P CA 1.820 64.923 63.100 0.005 0.000 0.803 33 P CB 0.064 31.770 31.700 0.009 0.000 0.782 34 A N -0.739 122.088 122.820 0.012 0.000 2.500 34 A HA 0.136 4.456 4.320 0.000 0.000 0.267 34 A C 0.694 178.291 177.584 0.021 0.000 1.290 34 A CA -0.294 51.759 52.037 0.026 0.000 0.928 34 A CB -0.857 18.161 19.000 0.030 0.000 1.066 34 A HN 0.146 nan 8.150 nan 0.000 0.516 35 E N 1.401 121.597 120.200 -0.006 0.000 2.413 35 E HA 0.194 4.544 4.350 0.000 0.000 0.263 35 E C -0.279 176.292 176.600 -0.048 0.000 1.015 35 E CA 0.518 56.901 56.400 -0.029 0.000 0.916 35 E CB 0.347 30.014 29.700 -0.056 0.000 0.947 35 E HN 0.369 nan 8.360 nan 0.000 0.440 36 K N 3.037 123.419 120.400 -0.030 0.000 2.328 36 K HA 0.249 4.570 4.320 0.000 0.000 0.246 36 K C -1.123 175.446 176.600 -0.052 0.000 0.955 36 K CA -0.958 55.322 56.287 -0.011 0.000 0.817 36 K CB 1.081 33.657 32.500 0.128 0.000 1.208 36 K HN 0.407 nan 8.250 nan 0.000 0.432 37 Y N 1.340 121.659 120.300 0.032 0.000 2.683 37 Y HA 0.006 4.556 4.550 0.000 0.000 0.340 37 Y C 1.158 177.089 175.900 0.053 0.000 1.245 37 Y CA 0.393 58.508 58.100 0.025 0.000 1.485 37 Y CB 0.169 38.617 38.460 -0.020 0.000 1.328 37 Y HN 0.527 nan 8.280 nan 0.000 0.603 38 K N 4.125 124.676 120.400 0.252 0.000 2.250 38 K HA 0.282 4.602 4.320 0.000 0.000 0.285 38 K C 0.154 176.916 176.600 0.270 0.000 1.097 38 K CA -0.431 55.986 56.287 0.216 0.000 0.913 38 K CB -0.219 32.398 32.500 0.195 0.000 1.179 38 K HN 0.680 nan 8.250 nan 0.000 0.462 39 M N 1.758 121.485 119.600 0.211 0.000 2.494 39 M HA 0.032 4.512 4.480 0.000 0.000 0.232 39 M C -0.067 176.371 176.300 0.230 0.000 1.137 39 M CA 0.075 55.494 55.300 0.198 0.000 1.012 39 M CB -0.229 32.447 32.600 0.127 0.000 1.567 39 M HN 0.816 nan 8.290 nan 0.000 0.486 40 D N -0.052 120.472 120.400 0.206 0.000 2.845 40 D HA 0.191 4.831 4.640 0.000 0.000 0.235 40 D C -0.261 176.050 176.300 0.018 0.000 1.158 40 D CA -0.022 54.035 54.000 0.095 0.000 0.990 40 D CB -0.464 40.347 40.800 0.020 0.000 1.094 40 D HN 0.184 nan 8.370 nan 0.000 0.486 41 H N -0.945 118.139 119.070 0.024 0.000 2.676 41 H HA 0.652 5.208 4.556 0.000 0.000 0.352 41 H C 1.779 177.111 175.328 0.007 0.000 1.193 41 H CA -0.188 55.871 56.048 0.019 0.000 1.243 41 H CB 1.192 30.968 29.762 0.023 0.000 1.751 41 H HN 0.077 nan 8.280 nan 0.000 0.567 42 R N 1.083 121.659 120.500 0.126 0.000 2.091 42 R HA 0.017 4.358 4.340 0.000 0.000 0.238 42 R C 0.588 176.917 176.300 0.048 0.000 1.136 42 R CA 1.596 57.733 56.100 0.062 0.000 0.959 42 R CB -0.890 29.439 30.300 0.048 0.000 0.856 42 R HN 0.565 nan 8.270 nan 0.000 0.437 43 R N -0.911 119.624 120.500 0.058 0.000 2.670 43 R HA 0.424 4.765 4.340 0.000 0.000 0.289 43 R C 0.758 177.038 176.300 -0.033 0.000 0.965 43 R CA -0.633 55.470 56.100 0.005 0.000 0.899 43 R CB 1.803 32.107 30.300 0.007 0.000 1.173 43 R HN 0.346 nan 8.270 nan 0.000 0.456 44 R N 1.170 121.591 120.500 -0.132 0.000 2.070 44 R HA -0.025 4.315 4.340 0.000 0.000 0.233 44 R C 0.474 176.614 176.300 -0.265 0.000 1.137 44 R CA 2.009 57.939 56.100 -0.283 0.000 0.945 44 R CB -0.011 29.925 30.300 -0.607 0.000 0.845 44 R HN 0.852 nan 8.270 nan 0.000 0.430 45 G N -1.556 107.130 108.800 -0.189 0.000 2.369 45 G HA2 0.095 4.056 3.960 0.000 0.000 0.293 45 G HA3 0.095 4.056 3.960 0.000 0.000 0.293 45 G C -1.385 173.625 174.900 0.184 0.000 1.301 45 G CA -0.564 44.562 45.100 0.042 0.000 0.913 45 G HN 0.110 nan 8.290 nan 0.000 0.540 46 I N 1.599 122.313 120.570 0.239 0.000 2.325 46 I HA 0.504 4.674 4.170 0.000 0.000 0.291 46 I C 0.888 176.910 176.117 -0.159 0.000 1.019 46 I CA -0.413 60.971 61.300 0.139 0.000 1.302 46 I CB 1.506 39.657 38.000 0.252 0.000 1.401 46 I HN 0.746 nan 8.210 nan 0.000 0.485 47 A N 7.824 130.497 122.820 -0.244 0.000 2.279 47 A HA 0.506 4.826 4.320 0.000 0.000 0.306 47 A C -0.681 176.549 177.584 -0.591 0.000 1.300 47 A CA -0.411 51.151 52.037 -0.792 0.000 0.925 47 A CB 0.388 18.767 19.000 -1.034 0.000 1.152 47 A HN 0.586 nan 8.150 nan 0.000 0.544 48 L N 4.630 125.437 121.223 -0.692 0.000 2.282 48 L HA 0.585 4.925 4.340 0.000 0.000 0.288 48 L C -0.652 175.943 176.870 -0.459 0.000 1.033 48 L CA -0.231 54.349 54.840 -0.432 0.000 0.807 48 L CB 0.640 42.560 42.059 -0.231 0.000 1.209 48 L HN 0.569 nan 8.230 nan 0.000 0.423 49 I N 6.207 126.520 120.570 -0.429 0.000 2.359 49 I HA 0.213 4.383 4.170 0.000 0.000 0.284 49 I C -0.935 174.918 176.117 -0.441 0.000 1.018 49 I CA -0.446 60.632 61.300 -0.371 0.000 1.173 49 I CB 0.858 38.672 38.000 -0.309 0.000 1.326 49 I HN 0.547 nan 8.210 nan 0.000 0.462 50 F N 6.738 126.425 119.950 -0.438 0.000 2.410 50 F HA 0.364 4.891 4.527 0.000 0.000 0.349 50 F C 0.082 175.647 175.800 -0.392 0.000 1.117 50 F CA -0.358 57.385 58.000 -0.428 0.000 1.104 50 F CB 0.831 39.737 39.000 -0.157 0.000 1.122 50 F HN 0.377 nan 8.300 nan 0.000 0.483 51 N N 4.150 122.338 118.700 -0.854 0.000 2.469 51 N HA 0.091 4.831 4.740 0.000 0.000 0.253 51 N C -1.141 174.003 175.510 -0.610 0.000 0.970 51 N CA -0.444 52.250 53.050 -0.592 0.000 0.940 51 N CB 0.337 38.584 38.487 -0.399 0.000 1.128 51 N HN 0.635 nan 8.380 nan 0.000 0.503 52 H N 3.454 122.229 119.070 -0.493 0.000 2.911 52 H HA 0.108 4.665 4.556 0.000 0.000 0.273 52 H C -0.164 175.194 175.328 0.051 0.000 1.157 52 H CA 0.045 55.989 56.048 -0.174 0.000 1.402 52 H CB 0.713 30.365 29.762 -0.183 0.000 1.463 52 H HN 0.690 nan 8.280 nan 0.000 0.475 53 E N 4.354 124.475 120.200 -0.131 0.000 2.367 53 E HA -0.009 4.341 4.350 0.000 0.000 0.204 53 E C 0.684 177.277 176.600 -0.012 0.000 0.840 53 E CA -0.026 56.361 56.400 -0.021 0.000 1.051 53 E CB 0.636 30.317 29.700 -0.032 0.000 1.051 53 E HN 0.700 nan 8.360 nan 0.000 0.509 54 R N 0.557 120.976 120.500 -0.134 0.000 2.643 54 R HA 0.065 4.405 4.340 0.000 0.000 0.270 54 R C -0.362 175.885 176.300 -0.088 0.000 1.061 54 R CA -0.008 55.934 56.100 -0.264 0.000 1.107 54 R CB 0.088 30.033 30.300 -0.592 0.000 0.999 54 R HN -0.121 nan 8.270 nan 0.000 0.460 55 F N -2.084 117.994 119.950 0.212 0.000 2.840 55 F HA -0.209 4.318 4.527 0.000 0.000 0.310 55 F C -0.489 175.466 175.800 0.258 0.000 0.688 55 F CA 0.256 58.411 58.000 0.257 0.000 1.286 55 F CB -2.385 36.828 39.000 0.356 0.000 1.612 55 F HN 0.586 nan 8.300 nan 0.000 0.335 56 F N 0.411 120.389 119.950 0.048 0.000 2.436 56 F HA 0.629 5.156 4.527 0.000 0.000 0.340 56 F C 0.179 175.880 175.800 -0.166 0.000 1.113 56 F CA -0.542 57.291 58.000 -0.279 0.000 1.022 56 F CB 0.538 39.154 39.000 -0.640 0.000 1.128 56 F HN 0.139 nan 8.300 nan 0.000 0.466 57 W N 1.232 122.115 121.300 -0.696 0.000 2.820 57 W HA 0.515 5.175 4.660 0.000 0.000 0.350 57 W C 0.329 176.478 176.519 -0.616 0.000 1.116 57 W CA -0.900 56.168 57.345 -0.461 0.000 1.146 57 W CB -0.725 28.578 29.460 -0.263 0.000 1.433 57 W HN 1.596 nan 8.180 nan 0.000 0.561 58 H N -1.848 117.023 119.070 -0.333 0.000 2.631 58 H HA 0.375 4.931 4.556 0.000 0.000 0.322 58 H C -0.328 174.829 175.328 -0.285 0.000 1.035 58 H CA 0.756 56.646 56.048 -0.263 0.000 1.070 58 H CB -2.015 27.605 29.762 -0.238 0.000 1.622 58 H HN 2.679 nan 8.280 nan 0.000 0.373 59 L N 3.691 124.811 121.223 -0.172 0.000 2.255 59 L HA 0.822 5.163 4.340 0.000 0.000 0.289 59 L C 1.220 178.062 176.870 -0.046 0.000 1.046 59 L CA -0.043 54.759 54.840 -0.063 0.000 0.816 59 L CB 0.022 42.064 42.059 -0.029 0.000 1.197 59 L HN 1.780 nan 8.230 nan 0.000 0.427 60 T N -0.495 114.043 114.554 -0.028 0.000 2.855 60 T HA 0.400 4.750 4.350 0.000 0.000 0.314 60 T C 1.776 176.472 174.700 -0.006 0.000 1.077 60 T CA 0.503 62.593 62.100 -0.018 0.000 1.095 60 T CB 0.546 69.410 68.868 -0.007 0.000 0.987 60 T HN 1.878 nan 8.240 nan 0.000 0.546 61 L N 0.975 122.196 121.223 -0.004 0.000 2.079 61 L HA 0.213 4.553 4.340 0.000 0.000 0.210 61 L C 1.426 178.305 176.870 0.014 0.000 1.081 61 L CA 2.293 57.135 54.840 0.004 0.000 0.752 61 L CB -2.847 39.213 42.059 0.003 0.000 0.896 61 L HN 0.922 nan 8.230 nan 0.000 0.433 62 P HA -0.203 nan 4.420 nan 0.000 0.216 62 P C 1.808 179.132 177.300 0.040 0.000 1.154 62 P CA 3.558 66.674 63.100 0.026 0.000 0.865 62 P CB -0.355 31.358 31.700 0.022 0.000 0.789 63 E N -0.918 119.306 120.200 0.040 0.000 2.023 63 E HA -0.248 4.102 4.350 0.000 0.000 0.196 63 E C 2.340 178.998 176.600 0.098 0.000 1.003 63 E CA 2.862 59.300 56.400 0.064 0.000 0.809 63 E CB -1.776 27.909 29.700 -0.026 0.000 0.755 63 E HN 0.598 nan 8.360 nan 0.000 0.449 64 R N -0.235 120.295 120.500 0.050 0.000 2.062 64 R HA 0.089 4.429 4.340 0.000 0.000 0.231 64 R C 2.833 179.159 176.300 0.044 0.000 1.136 64 R CA 2.985 59.118 56.100 0.055 0.000 0.948 64 R CB -1.637 28.677 30.300 0.022 0.000 0.845 64 R HN 0.756 nan 8.270 nan 0.000 0.430 65 R N 0.383 120.901 120.500 0.030 0.000 2.115 65 R HA 0.078 4.418 4.340 0.000 0.000 0.230 65 R C 2.892 179.208 176.300 0.027 0.000 1.111 65 R CA 1.722 57.836 56.100 0.023 0.000 0.976 65 R CB -1.814 28.497 30.300 0.018 0.000 0.870 65 R HN 0.713 nan 8.270 nan 0.000 0.445 66 G N -0.090 108.733 108.800 0.038 0.000 2.422 66 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 66 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 66 G C 1.770 176.687 174.900 0.028 0.000 1.146 66 G CA 1.408 46.531 45.100 0.039 0.000 0.769 66 G HN 0.478 nan 8.290 nan 0.000 0.547 67 T N 0.190 114.764 114.554 0.032 0.000 2.821 67 T HA -0.142 4.209 4.350 0.000 0.000 0.267 67 T C 2.468 177.154 174.700 -0.023 0.000 1.046 67 T CA 1.240 63.334 62.100 -0.011 0.000 1.139 67 T CB -0.375 68.492 68.868 -0.002 0.000 0.871 67 T HN 0.365 nan 8.240 nan 0.000 0.454 68 C N 1.623 120.919 119.300 -0.006 0.000 2.440 68 C HA 0.145 4.605 4.460 0.000 0.000 0.278 68 C C 3.172 178.154 174.990 -0.013 0.000 1.295 68 C CA 0.154 59.163 59.018 -0.015 0.000 1.738 68 C CB -1.421 26.315 27.740 -0.006 0.000 1.987 68 C HN 0.645 nan 8.230 nan 0.000 0.492 69 A N 1.352 124.171 122.820 -0.001 0.000 1.873 69 A HA -0.243 4.077 4.320 0.000 0.000 0.218 69 A C 1.791 179.373 177.584 -0.003 0.000 1.193 69 A CA 2.397 54.435 52.037 0.002 0.000 0.629 69 A CB -0.709 18.301 19.000 0.016 0.000 0.826 69 A HN 0.544 nan 8.150 nan 0.000 0.447 70 D N -0.931 119.467 120.400 -0.003 0.000 2.092 70 D HA -0.170 4.470 4.640 0.000 0.000 0.193 70 D C 2.112 178.400 176.300 -0.020 0.000 0.994 70 D CA 1.547 55.544 54.000 -0.005 0.000 0.828 70 D CB -0.413 40.385 40.800 -0.004 0.000 0.963 70 D HN 0.529 nan 8.370 nan 0.000 0.450 71 R N 0.621 121.097 120.500 -0.040 0.000 2.070 71 R HA -0.141 4.199 4.340 0.000 0.000 0.233 71 R C 1.519 177.795 176.300 -0.039 0.000 1.137 71 R CA 1.611 57.677 56.100 -0.057 0.000 0.945 71 R CB -0.006 30.246 30.300 -0.080 0.000 0.845 71 R HN 0.034 nan 8.270 nan 0.000 0.430 72 D N 0.176 120.558 120.400 -0.030 0.000 2.117 72 D HA -0.164 4.476 4.640 0.000 0.000 0.197 72 D C 1.602 177.891 176.300 -0.018 0.000 0.987 72 D CA 1.008 54.995 54.000 -0.022 0.000 0.829 72 D CB -0.523 40.266 40.800 -0.018 0.000 0.961 72 D HN 0.234 nan 8.370 nan 0.000 0.460 73 N N 0.602 119.292 118.700 -0.017 0.000 2.058 73 N HA -0.096 4.644 4.740 0.000 0.000 0.191 73 N C 1.992 177.490 175.510 -0.021 0.000 1.037 73 N CA 0.722 53.758 53.050 -0.023 0.000 0.848 73 N CB -0.456 38.018 38.487 -0.022 0.000 1.021 73 N HN 0.125 nan 8.380 nan 0.000 0.422 74 L N 0.146 121.372 121.223 0.004 0.000 2.079 74 L HA -0.183 4.157 4.340 0.000 0.000 0.210 74 L C 2.206 179.148 176.870 0.119 0.000 1.081 74 L CA 1.456 56.342 54.840 0.076 0.000 0.752 74 L CB -0.789 41.334 42.059 0.107 0.000 0.896 74 L HN 0.209 nan 8.230 nan 0.000 0.433 75 T N -1.143 113.436 114.554 0.042 0.000 2.746 75 T HA -0.242 4.109 4.350 0.000 0.000 0.267 75 T C 1.960 176.679 174.700 0.032 0.000 1.039 75 T CA 1.430 63.549 62.100 0.031 0.000 1.142 75 T CB -0.244 68.619 68.868 -0.009 0.000 0.866 75 T HN 0.285 nan 8.240 nan 0.000 0.444 76 R N 0.831 121.332 120.500 0.001 0.000 2.080 76 R HA -0.107 4.233 4.340 0.000 0.000 0.236 76 R C 2.541 178.820 176.300 -0.035 0.000 1.137 76 R CA 1.263 57.353 56.100 -0.016 0.000 0.943 76 R CB -0.021 30.261 30.300 -0.030 0.000 0.846 76 R HN 0.123 nan 8.270 nan 0.000 0.431 77 R N -0.268 120.184 120.500 -0.081 0.000 2.081 77 R HA -0.117 4.223 4.340 0.000 0.000 0.235 77 R C 2.159 178.325 176.300 -0.224 0.000 1.131 77 R CA 1.328 57.315 56.100 -0.189 0.000 0.960 77 R CB -0.850 29.264 30.300 -0.309 0.000 0.856 77 R HN 0.289 nan 8.270 nan 0.000 0.436 78 F N 0.774 120.660 119.950 -0.106 0.000 2.367 78 F HA 0.022 4.549 4.527 0.001 0.000 0.298 78 F C 2.437 178.262 175.800 0.043 0.000 1.094 78 F CA 0.770 58.704 58.000 -0.110 0.000 1.409 78 F CB -0.135 38.684 39.000 -0.301 0.000 1.064 78 F HN -0.075 nan 8.300 nan 0.000 0.528 79 S N -0.245 115.549 115.700 0.156 0.000 2.371 79 S HA -0.157 4.313 4.470 0.000 0.000 0.224 79 S C 1.384 176.016 174.600 0.053 0.000 1.029 79 S CA 1.335 59.597 58.200 0.102 0.000 0.978 79 S CB -0.286 62.944 63.200 0.051 0.000 0.833 79 S HN 0.301 nan 8.310 nan 0.000 0.466 80 D N 0.937 121.347 120.400 0.017 0.000 2.350 80 D HA 0.005 4.646 4.640 0.000 0.000 0.216 80 D C 0.894 177.186 176.300 -0.012 0.000 0.968 80 D CA 0.432 54.426 54.000 -0.009 0.000 0.894 80 D CB -0.072 40.708 40.800 -0.034 0.000 0.909 80 D HN 0.210 nan 8.370 nan 0.000 0.520 81 L N -0.954 120.270 121.223 0.003 0.000 2.640 81 L HA 0.324 4.664 4.340 0.000 0.000 0.230 81 L C 1.579 178.373 176.870 -0.127 0.000 1.123 81 L CA 0.283 55.103 54.840 -0.034 0.000 0.900 81 L CB -0.185 41.846 42.059 -0.045 0.000 1.146 81 L HN 0.155 nan 8.230 nan 0.000 0.484 82 G N -1.353 107.404 108.800 -0.072 0.000 2.131 82 G HA2 -0.287 3.673 3.960 0.000 0.000 0.223 82 G HA3 -0.287 3.673 3.960 0.000 0.000 0.223 82 G C 0.239 175.009 174.900 -0.217 0.000 0.990 82 G CA -0.354 44.660 45.100 -0.143 0.000 0.671 82 G HN 0.171 nan 8.290 nan 0.000 0.521 83 F N 1.220 121.135 119.950 -0.060 0.000 2.389 83 F HA 0.447 4.974 4.527 0.000 0.000 0.337 83 F C 1.166 176.928 175.800 -0.063 0.000 1.112 83 F CA -0.371 57.579 58.000 -0.083 0.000 1.192 83 F CB 0.781 39.705 39.000 -0.126 0.000 1.185 83 F HN 0.076 nan 8.300 nan 0.000 0.552 84 E N 2.188 122.469 120.200 0.136 0.000 1.893 84 E HA 0.208 4.559 4.350 0.000 0.000 0.269 84 E C -0.834 175.792 176.600 0.043 0.000 1.129 84 E CA -0.432 56.011 56.400 0.071 0.000 0.904 84 E CB 0.626 30.361 29.700 0.058 0.000 1.077 84 E HN 0.238 nan 8.360 nan 0.000 0.407 85 V N 4.205 124.129 119.914 0.017 0.000 2.572 85 V HA 0.027 4.147 4.120 0.000 0.000 0.291 85 V C 0.356 176.423 176.094 -0.045 0.000 1.039 85 V CA 0.202 62.466 62.300 -0.059 0.000 1.055 85 V CB 0.318 32.109 31.823 -0.053 0.000 0.969 85 V HN 0.529 nan 8.190 nan 0.000 0.482 86 K N 4.132 124.484 120.400 -0.079 0.000 2.426 86 K HA 0.603 4.923 4.320 0.000 0.000 0.254 86 K C -1.460 175.059 176.600 -0.135 0.000 0.936 86 K CA -0.492 55.784 56.287 -0.019 0.000 0.801 86 K CB 1.931 34.490 32.500 0.099 0.000 1.139 86 K HN 0.634 nan 8.250 nan 0.000 0.424 87 C N 3.086 122.326 119.300 -0.100 0.000 2.417 87 C HA 0.772 5.233 4.460 0.000 0.000 0.324 87 C C -0.576 174.349 174.990 -0.109 0.000 1.240 87 C CA -0.909 57.968 59.018 -0.235 0.000 1.632 87 C CB -0.688 26.961 27.740 -0.153 0.000 2.241 87 C HN 0.908 nan 8.230 nan 0.000 0.499 88 F N 1.208 121.097 119.950 -0.102 0.000 2.741 88 F HA 0.760 5.287 4.527 0.001 0.000 0.313 88 F C -0.891 174.716 175.800 -0.322 0.000 1.153 88 F CA -0.966 56.949 58.000 -0.140 0.000 0.931 88 F CB 1.081 40.045 39.000 -0.061 0.000 1.335 88 F HN 0.517 nan 8.300 nan 0.000 0.460 89 N N -1.309 117.375 118.700 -0.026 0.000 2.469 89 N HA 0.324 5.064 4.740 0.000 0.000 0.286 89 N C -0.765 174.648 175.510 -0.161 0.000 1.275 89 N CA -0.752 52.124 53.050 -0.291 0.000 0.790 89 N CB 1.076 39.437 38.487 -0.210 0.000 1.446 89 N HN 0.681 nan 8.380 nan 0.000 0.501 90 D N -0.412 119.868 120.400 -0.199 0.000 2.349 90 D HA 0.050 4.690 4.640 0.000 0.000 0.224 90 D C 1.318 177.602 176.300 -0.026 0.000 1.029 90 D CA 0.144 54.155 54.000 0.019 0.000 0.879 90 D CB -0.159 40.776 40.800 0.226 0.000 0.906 90 D HN 0.472 nan 8.370 nan 0.000 0.528 91 L N -0.047 121.138 121.223 -0.063 0.000 2.046 91 L HA -0.092 4.248 4.340 0.000 0.000 0.208 91 L C 2.039 178.890 176.870 -0.032 0.000 1.077 91 L CA 1.527 56.331 54.840 -0.061 0.000 0.747 91 L CB -0.810 41.219 42.059 -0.049 0.000 0.896 91 L HN 0.167 nan 8.230 nan 0.000 0.432 92 K N 0.665 121.054 120.400 -0.017 0.000 2.054 92 K HA 0.424 4.745 4.320 0.000 0.000 0.242 92 K C 1.090 177.692 176.600 0.002 0.000 1.157 92 K CA 0.599 56.882 56.287 -0.007 0.000 1.079 92 K CB -0.609 31.888 32.500 -0.006 0.000 1.331 92 K HN 0.339 nan 8.250 nan 0.000 0.317 93 A N 1.402 124.226 122.820 0.007 0.000 1.902 93 A HA 0.032 4.352 4.320 0.000 0.000 0.217 93 A C 2.473 180.068 177.584 0.018 0.000 1.181 93 A CA 2.044 54.095 52.037 0.023 0.000 0.623 93 A CB -0.392 18.626 19.000 0.030 0.000 0.818 93 A HN 0.924 nan 8.150 nan 0.000 0.443 94 E N -1.003 119.203 120.200 0.009 0.000 2.046 94 E HA -0.056 4.294 4.350 0.000 0.000 0.190 94 E C 2.003 178.598 176.600 -0.009 0.000 0.982 94 E CA 2.034 58.436 56.400 0.004 0.000 0.800 94 E CB -1.302 28.401 29.700 0.005 0.000 0.756 94 E HN 0.883 nan 8.360 nan 0.000 0.449 95 E N 0.071 120.261 120.200 -0.017 0.000 2.150 95 E HA 0.193 4.543 4.350 0.000 0.000 0.193 95 E C 2.510 179.053 176.600 -0.094 0.000 0.985 95 E CA 1.897 58.272 56.400 -0.042 0.000 0.814 95 E CB -1.389 28.292 29.700 -0.032 0.000 0.752 95 E HN 1.104 nan 8.360 nan 0.000 0.466 96 L N 0.385 121.563 121.223 -0.074 0.000 2.093 96 L HA 0.318 4.658 4.340 0.000 0.000 0.208 96 L C 3.336 180.153 176.870 -0.088 0.000 1.085 96 L CA 2.869 57.645 54.840 -0.108 0.000 0.755 96 L CB -1.842 40.240 42.059 0.039 0.000 0.904 96 L HN 0.817 nan 8.230 nan 0.000 0.435 97 L N -1.065 120.142 121.223 -0.025 0.000 1.994 97 L HA 0.160 4.500 4.340 0.000 0.000 0.208 97 L C 3.126 180.010 176.870 0.023 0.000 1.071 97 L CA 3.503 58.342 54.840 -0.000 0.000 0.745 97 L CB -1.897 40.159 42.059 -0.004 0.000 0.892 97 L HN 1.032 nan 8.230 nan 0.000 0.431 98 L N -0.284 120.947 121.223 0.012 0.000 1.989 98 L HA -0.058 4.282 4.340 0.000 0.000 0.211 98 L C 3.125 179.999 176.870 0.006 0.000 1.071 98 L CA 4.279 59.152 54.840 0.055 0.000 0.749 98 L CB -2.228 39.843 42.059 0.022 0.000 0.890 98 L HN 0.819 nan 8.230 nan 0.000 0.431 99 K N -0.407 119.920 120.400 -0.123 0.000 2.026 99 K HA 0.088 4.408 4.320 0.000 0.000 0.208 99 K C 2.495 178.984 176.600 -0.185 0.000 1.048 99 K CA 3.256 59.402 56.287 -0.236 0.000 0.929 99 K CB -1.847 30.311 32.500 -0.570 0.000 0.713 99 K HN 1.382 nan 8.250 nan 0.000 0.439 100 I N 1.042 121.509 120.570 -0.173 0.000 2.179 100 I HA -0.189 3.981 4.170 0.000 0.000 0.242 100 I C 2.627 178.801 176.117 0.096 0.000 1.088 100 I CA 2.849 64.164 61.300 0.025 0.000 1.357 100 I CB -1.485 36.556 38.000 0.070 0.000 1.051 100 I HN 0.788 nan 8.210 nan 0.000 0.409 101 H N 1.319 120.374 119.070 -0.025 0.000 2.319 101 H HA -0.131 4.425 4.556 0.001 0.000 0.297 101 H C 2.294 177.620 175.328 -0.004 0.000 1.097 101 H CA 3.508 59.544 56.048 -0.020 0.000 1.285 101 H CB -0.633 29.114 29.762 -0.025 0.000 1.368 101 H HN 0.599 nan 8.280 nan 0.000 0.495 102 E N 0.269 120.382 120.200 -0.145 0.000 2.038 102 E HA -0.146 4.205 4.350 0.000 0.000 0.195 102 E C 2.707 179.261 176.600 -0.078 0.000 1.000 102 E CA 2.014 58.302 56.400 -0.188 0.000 0.803 102 E CB -1.224 28.431 29.700 -0.076 0.000 0.750 102 E HN 0.359 nan 8.360 nan 0.000 0.448 103 V N 1.957 121.905 119.914 0.057 0.000 2.295 103 V HA -0.273 3.848 4.120 0.000 0.000 0.246 103 V C 2.971 179.176 176.094 0.185 0.000 1.049 103 V CA 2.448 64.864 62.300 0.194 0.000 1.024 103 V CB -0.645 31.407 31.823 0.383 0.000 0.648 103 V HN 0.769 nan 8.190 nan 0.000 0.447 104 S N 0.557 116.286 115.700 0.049 0.000 2.359 104 S HA -0.254 4.216 4.470 0.000 0.000 0.224 104 S C 2.064 176.643 174.600 -0.035 0.000 1.035 104 S CA 2.301 60.417 58.200 -0.139 0.000 1.018 104 S CB -1.201 61.877 63.200 -0.203 0.000 0.876 104 S HN 0.652 nan 8.310 nan 0.000 0.448 105 T N 1.688 116.212 114.554 -0.049 0.000 3.014 105 T HA 0.344 4.695 4.350 0.000 0.000 0.263 105 T C 0.860 175.536 174.700 -0.041 0.000 1.078 105 T CA 0.787 62.856 62.100 -0.050 0.000 1.135 105 T CB -0.738 68.053 68.868 -0.128 0.000 0.895 105 T HN 0.358 nan 8.240 nan 0.000 0.480 106 V N 2.099 121.967 119.914 -0.077 0.000 3.061 106 V HA 0.293 4.413 4.120 0.000 0.000 0.306 106 V C 0.750 176.694 176.094 -0.250 0.000 1.118 106 V CA -0.076 62.128 62.300 -0.159 0.000 1.231 106 V CB 1.301 33.010 31.823 -0.191 0.000 0.956 106 V HN 0.492 nan 8.190 nan 0.000 0.499 107 S N 4.657 120.233 115.700 -0.208 0.000 2.475 107 S HA 0.358 4.828 4.470 0.000 0.000 0.281 107 S C 0.414 174.890 174.600 -0.207 0.000 1.198 107 S CA -0.520 57.608 58.200 -0.120 0.000 1.063 107 S CB 0.101 63.285 63.200 -0.028 0.000 0.972 107 S HN 0.874 nan 8.310 nan 0.000 0.486 108 H N 3.960 123.057 119.070 0.045 0.000 2.505 108 H HA 0.261 4.817 4.556 0.000 0.000 0.286 108 H C 1.698 177.046 175.328 0.034 0.000 1.072 108 H CA 0.401 56.474 56.048 0.042 0.000 1.141 108 H CB 0.187 29.972 29.762 0.039 0.000 1.550 108 H HN 0.717 nan 8.280 nan 0.000 0.547 109 A N 1.363 124.263 122.820 0.133 0.000 2.019 109 A HA -0.154 4.166 4.320 0.000 0.000 0.219 109 A C 1.645 179.332 177.584 0.171 0.000 1.164 109 A CA 1.468 53.585 52.037 0.133 0.000 0.644 109 A CB -0.082 18.981 19.000 0.105 0.000 0.805 109 A HN 0.368 nan 8.150 nan 0.000 0.449 110 D N -0.367 120.114 120.400 0.134 0.000 2.325 110 D HA 0.388 5.028 4.640 0.000 0.000 0.225 110 D C 0.437 176.827 176.300 0.150 0.000 1.096 110 D CA 0.721 54.819 54.000 0.163 0.000 0.844 110 D CB -0.141 40.712 40.800 0.088 0.000 0.925 110 D HN 0.358 nan 8.370 nan 0.000 0.513 111 A N 0.466 123.312 122.820 0.044 0.000 2.356 111 A HA 0.397 4.717 4.320 0.000 0.000 0.323 111 A C 0.364 177.715 177.584 -0.389 0.000 1.119 111 A CA -0.666 51.332 52.037 -0.066 0.000 0.790 111 A CB 1.686 20.716 19.000 0.049 0.000 1.273 111 A HN -0.234 nan 8.150 nan 0.000 0.452 112 D N -0.148 120.071 120.400 -0.303 0.000 2.137 112 D HA 0.048 4.688 4.640 0.000 0.000 0.202 112 D C 0.984 177.155 176.300 -0.215 0.000 0.970 112 D CA 2.144 55.940 54.000 -0.339 0.000 0.837 112 D CB -0.186 40.555 40.800 -0.098 0.000 0.981 112 D HN 0.820 nan 8.370 nan 0.000 0.475 113 C N -2.344 116.901 119.300 -0.091 0.000 3.276 113 C HA 0.760 5.221 4.460 0.000 0.000 0.370 113 C C -1.487 173.545 174.990 0.069 0.000 1.624 113 C CA -1.390 57.600 59.018 -0.047 0.000 1.179 113 C CB 0.934 28.671 27.740 -0.005 0.000 1.909 113 C HN 0.104 nan 8.230 nan 0.000 0.434 114 F N 0.534 120.355 119.950 -0.215 0.000 2.569 114 F HA 0.800 5.328 4.527 0.001 0.000 0.312 114 F C -1.011 174.496 175.800 -0.488 0.000 1.109 114 F CA -0.694 57.105 58.000 -0.334 0.000 0.919 114 F CB 1.945 40.606 39.000 -0.566 0.000 1.211 114 F HN 0.698 nan 8.300 nan 0.000 0.446 115 V N 4.600 123.653 119.914 -1.436 0.000 2.735 115 V HA 0.549 4.669 4.120 0.000 0.000 0.310 115 V C -1.156 173.946 176.094 -1.653 0.000 1.061 115 V CA -0.879 60.593 62.300 -1.380 0.000 0.913 115 V CB 1.748 32.717 31.823 -1.422 0.000 1.005 115 V HN 0.983 nan 8.190 nan 0.000 0.428 116 C N 4.873 123.443 119.300 -1.216 0.000 2.446 116 C HA 0.770 5.230 4.460 0.000 0.000 0.329 116 C C -0.754 173.975 174.990 -0.435 0.000 1.166 116 C CA -0.227 58.299 59.018 -0.820 0.000 1.341 116 C CB 0.767 28.089 27.740 -0.697 0.000 1.970 116 C HN 0.708 nan 8.230 nan 0.000 0.452 117 V N 6.359 126.080 119.914 -0.323 0.000 2.357 117 V HA 0.386 4.506 4.120 0.000 0.000 0.284 117 V C -0.372 175.756 176.094 0.056 0.000 1.018 117 V CA -0.331 61.896 62.300 -0.122 0.000 0.841 117 V CB 1.166 32.877 31.823 -0.187 0.000 0.991 117 V HN 0.763 nan 8.190 nan 0.000 0.437 118 F N 6.618 126.590 119.950 0.036 0.000 2.371 118 F HA 0.637 5.164 4.527 0.000 0.000 0.363 118 F C -0.325 175.532 175.800 0.095 0.000 1.122 118 F CA -0.400 57.667 58.000 0.112 0.000 1.129 118 F CB 0.588 39.636 39.000 0.079 0.000 1.173 118 F HN 0.318 nan 8.300 nan 0.000 0.489 119 L N 5.584 126.661 121.223 -0.244 0.000 2.334 119 L HA 0.703 5.044 4.340 0.000 0.000 0.275 119 L C -0.111 176.572 176.870 -0.312 0.000 1.036 119 L CA -0.517 54.213 54.840 -0.183 0.000 0.807 119 L CB 1.800 43.743 42.059 -0.194 0.000 1.231 119 L HN 0.737 nan 8.230 nan 0.000 0.438 120 S N -0.581 115.020 115.700 -0.164 0.000 2.643 120 S HA 0.551 5.021 4.470 0.000 0.000 0.270 120 S C -1.179 173.288 174.600 -0.222 0.000 1.166 120 S CA -1.043 57.091 58.200 -0.110 0.000 0.815 120 S CB 1.672 65.008 63.200 0.227 0.000 1.139 120 S HN 0.529 nan 8.310 nan 0.000 0.472 121 H N -0.848 118.245 119.070 0.039 0.000 2.559 121 H HA 0.526 5.082 4.556 0.000 0.000 0.343 121 H C 1.371 176.681 175.328 -0.030 0.000 1.209 121 H CA -0.116 55.792 56.048 -0.234 0.000 1.287 121 H CB 1.431 30.548 29.762 -1.075 0.000 1.650 121 H HN 0.877 nan 8.280 nan 0.000 0.567 122 G N 0.049 108.926 108.800 0.128 0.000 2.441 122 G HA2 -0.186 3.774 3.960 0.000 0.000 0.212 122 G HA3 -0.186 3.774 3.960 0.000 0.000 0.212 122 G C 1.430 176.451 174.900 0.201 0.000 1.164 122 G CA 0.613 45.797 45.100 0.141 0.000 0.811 122 G HN 0.611 nan 8.290 nan 0.000 0.535 123 E N 0.720 121.100 120.200 0.301 0.000 2.038 123 E HA 0.069 4.419 4.350 0.000 0.000 0.195 123 E C 1.650 178.419 176.600 0.282 0.000 1.000 123 E CA 1.052 57.616 56.400 0.273 0.000 0.803 123 E CB -0.759 29.078 29.700 0.229 0.000 0.750 123 E HN 0.491 nan 8.360 nan 0.000 0.448 124 G N 1.917 111.027 108.800 0.516 0.000 2.296 124 G HA2 -0.357 3.604 3.960 0.000 0.000 0.263 124 G HA3 -0.357 3.604 3.960 0.000 0.000 0.263 124 G C -0.241 174.818 174.900 0.265 0.000 0.887 124 G CA 0.346 45.763 45.100 0.527 0.000 1.318 124 G HN 0.746 nan 8.290 nan 0.000 0.403 125 N N -0.309 118.509 118.700 0.197 0.000 2.237 125 N HA 0.108 4.848 4.740 0.000 0.000 0.222 125 N C 1.083 176.682 175.510 0.149 0.000 1.311 125 N CA 0.904 53.996 53.050 0.069 0.000 0.880 125 N CB 0.277 38.805 38.487 0.069 0.000 1.106 125 N HN 0.525 nan 8.380 nan 0.000 0.435 126 H N -0.878 118.300 119.070 0.179 0.000 2.423 126 H HA 0.029 4.585 4.556 0.000 0.000 0.297 126 H C 1.215 176.675 175.328 0.219 0.000 1.075 126 H CA 1.266 57.416 56.048 0.170 0.000 1.342 126 H CB 0.045 29.855 29.762 0.079 0.000 1.395 126 H HN 0.400 nan 8.280 nan 0.000 0.530 127 I N -0.336 120.418 120.570 0.306 0.000 2.315 127 I HA -0.233 3.937 4.170 0.000 0.000 0.248 127 I C 2.024 178.390 176.117 0.414 0.000 1.117 127 I CA 1.046 62.496 61.300 0.250 0.000 1.404 127 I CB -0.647 37.371 38.000 0.031 0.000 1.071 127 I HN 0.268 nan 8.210 nan 0.000 0.419 128 Y N 1.565 122.091 120.300 0.376 0.000 2.114 128 Y HA -0.243 4.308 4.550 0.000 0.000 0.284 128 Y C 2.516 178.742 175.900 0.544 0.000 1.143 128 Y CA 1.719 60.140 58.100 0.536 0.000 1.135 128 Y CB -0.620 38.138 38.460 0.497 0.000 0.980 128 Y HN 0.116 nan 8.280 nan 0.000 0.499 129 A N -0.700 122.359 122.820 0.398 0.000 1.902 129 A HA -0.260 4.060 4.320 0.000 0.000 0.217 129 A C 2.184 179.872 177.584 0.173 0.000 1.181 129 A CA 1.835 54.010 52.037 0.231 0.000 0.623 129 A CB -1.589 17.572 19.000 0.267 0.000 0.818 129 A HN 0.717 nan 8.150 nan 0.000 0.443 130 Y N 0.767 121.145 120.300 0.130 0.000 2.200 130 Y HA -0.157 4.393 4.550 0.000 0.000 0.290 130 Y C 2.042 177.974 175.900 0.053 0.000 1.137 130 Y CA 1.762 59.906 58.100 0.075 0.000 1.163 130 Y CB -0.389 38.119 38.460 0.080 0.000 0.988 130 Y HN 0.416 nan 8.280 nan 0.000 0.518 131 D N 0.089 120.532 120.400 0.072 0.000 2.104 131 D HA -0.230 4.410 4.640 0.000 0.000 0.194 131 D C 2.263 178.458 176.300 -0.174 0.000 0.994 131 D CA 1.719 55.746 54.000 0.046 0.000 0.830 131 D CB -0.498 40.605 40.800 0.505 0.000 0.959 131 D HN 0.438 nan 8.370 nan 0.000 0.452 132 A N 0.670 123.308 122.820 -0.304 0.000 1.892 132 A HA -0.280 4.040 4.320 0.000 0.000 0.218 132 A C 2.145 179.467 177.584 -0.437 0.000 1.188 132 A CA 2.280 54.041 52.037 -0.459 0.000 0.631 132 A CB -0.643 18.125 19.000 -0.386 0.000 0.822 132 A HN 0.321 nan 8.150 nan 0.000 0.447 133 K N -0.593 119.600 120.400 -0.345 0.000 2.074 133 K HA -0.151 4.169 4.320 0.000 0.000 0.209 133 K C 1.772 178.169 176.600 -0.338 0.000 1.048 133 K CA 1.595 57.687 56.287 -0.324 0.000 0.926 133 K CB -0.375 31.975 32.500 -0.250 0.000 0.713 133 K HN 0.438 nan 8.250 nan 0.000 0.444 134 I N 1.602 121.949 120.570 -0.372 0.000 2.353 134 I HA -0.173 3.997 4.170 0.000 0.000 0.248 134 I C 2.009 177.996 176.117 -0.216 0.000 1.119 134 I CA 1.476 62.601 61.300 -0.291 0.000 1.417 134 I CB -1.031 36.788 38.000 -0.301 0.000 1.078 134 I HN 0.234 nan 8.210 nan 0.000 0.421 135 E N 0.879 120.948 120.200 -0.220 0.000 2.110 135 E HA -0.169 4.182 4.350 0.000 0.000 0.193 135 E C 2.335 178.777 176.600 -0.263 0.000 0.988 135 E CA 1.128 57.416 56.400 -0.188 0.000 0.804 135 E CB -0.027 29.600 29.700 -0.122 0.000 0.745 135 E HN 0.467 nan 8.360 nan 0.000 0.458 136 I N 0.909 121.243 120.570 -0.394 0.000 2.252 136 I HA -0.265 3.905 4.170 0.000 0.000 0.245 136 I C 2.487 178.446 176.117 -0.263 0.000 1.102 136 I CA 0.987 62.052 61.300 -0.391 0.000 1.385 136 I CB -0.456 37.225 38.000 -0.532 0.000 1.064 136 I HN 0.104 nan 8.210 nan 0.000 0.414 137 Q N 0.744 120.399 119.800 -0.241 0.000 2.029 137 Q HA -0.272 4.069 4.340 0.000 0.000 0.209 137 Q C 2.417 178.328 176.000 -0.148 0.000 0.999 137 Q CA 2.977 58.664 55.803 -0.193 0.000 0.857 137 Q CB -0.473 28.165 28.738 -0.167 0.000 0.926 137 Q HN 0.694 nan 8.270 nan 0.000 0.415 138 T N -0.517 113.966 114.554 -0.118 0.000 2.674 138 T HA -0.149 4.201 4.350 0.000 0.000 0.265 138 T C 1.956 176.644 174.700 -0.021 0.000 1.039 138 T CA 1.047 63.106 62.100 -0.068 0.000 1.150 138 T CB -0.595 68.243 68.868 -0.049 0.000 0.864 138 T HN 0.161 nan 8.240 nan 0.000 0.427 139 L N 1.713 122.941 121.223 0.009 0.000 1.971 139 L HA -0.153 4.187 4.340 0.000 0.000 0.215 139 L C 3.360 180.430 176.870 0.332 0.000 1.072 139 L CA 2.287 57.244 54.840 0.196 0.000 0.758 139 L CB -1.198 40.983 42.059 0.203 0.000 0.889 139 L HN 0.582 nan 8.230 nan 0.000 0.433 140 T N -3.343 111.228 114.554 0.027 0.000 2.803 140 T HA -0.136 4.214 4.350 0.000 0.000 0.269 140 T C 1.851 176.577 174.700 0.044 0.000 1.052 140 T CA 1.017 62.991 62.100 -0.210 0.000 1.136 140 T CB -1.054 67.445 68.868 -0.614 0.000 0.864 140 T HN 0.454 nan 8.240 nan 0.000 0.467 141 G N 1.666 110.449 108.800 -0.027 0.000 2.432 141 G HA2 -0.029 3.931 3.960 0.000 0.000 0.219 141 G HA3 -0.029 3.931 3.960 0.000 0.000 0.219 141 G C 1.497 176.372 174.900 -0.042 0.000 1.135 141 G CA 0.570 45.641 45.100 -0.049 0.000 0.767 141 G HN 0.539 nan 8.290 nan 0.000 0.550 142 L N -0.984 120.176 121.223 -0.105 0.000 2.191 142 L HA 0.036 4.376 4.340 0.000 0.000 0.212 142 L C 1.988 178.540 176.870 -0.529 0.000 1.103 142 L CA 0.767 55.366 54.840 -0.401 0.000 0.769 142 L CB -0.268 41.369 42.059 -0.703 0.000 0.908 142 L HN 0.190 nan 8.230 nan 0.000 0.438 143 F N -0.334 119.649 119.950 0.056 0.000 2.678 143 F HA 0.177 4.704 4.527 0.001 0.000 0.305 143 F C 1.588 177.465 175.800 0.128 0.000 1.090 143 F CA -0.358 57.646 58.000 0.006 0.000 1.272 143 F CB -0.494 38.487 39.000 -0.032 0.000 1.060 143 F HN -0.222 nan 8.300 nan 0.000 0.576 144 K N 1.185 121.789 120.400 0.340 0.000 2.550 144 K HA 0.224 4.544 4.320 0.000 0.000 0.280 144 K C 1.596 178.259 176.600 0.104 0.000 0.987 144 K CA 0.516 56.969 56.287 0.277 0.000 1.048 144 K CB -0.826 31.725 32.500 0.087 0.000 0.879 144 K HN 0.416 nan 8.250 nan 0.000 0.491 145 G N 1.101 109.962 108.800 0.102 0.000 2.545 145 G HA2 -0.350 3.610 3.960 0.000 0.000 0.222 145 G HA3 -0.350 3.610 3.960 0.000 0.000 0.222 145 G C 1.772 176.568 174.900 -0.172 0.000 1.126 145 G CA 1.902 46.988 45.100 -0.023 0.000 0.754 145 G HN 1.106 nan 8.290 nan 0.000 0.583 146 D N 1.059 121.395 120.400 -0.106 0.000 2.116 146 D HA -0.130 4.510 4.640 0.000 0.000 0.193 146 D C 2.331 178.495 176.300 -0.228 0.000 0.998 146 D CA 1.788 55.705 54.000 -0.137 0.000 0.836 146 D CB -0.326 40.443 40.800 -0.052 0.000 0.951 146 D HN 0.341 nan 8.370 nan 0.000 0.449 147 K N -1.464 118.832 120.400 -0.173 0.000 2.262 147 K HA 0.170 4.490 4.320 0.000 0.000 0.200 147 K C 0.445 176.931 176.600 -0.190 0.000 1.049 147 K CA 0.096 56.290 56.287 -0.155 0.000 0.979 147 K CB 0.034 32.453 32.500 -0.136 0.000 0.773 147 K HN 0.470 nan 8.250 nan 0.000 0.474 148 C N 1.798 120.960 119.300 -0.231 0.000 2.653 148 C HA 0.330 4.790 4.460 0.000 0.000 0.291 148 C C 1.107 176.013 174.990 -0.139 0.000 1.064 148 C CA -0.734 58.199 59.018 -0.141 0.000 1.469 148 C CB -1.032 26.641 27.740 -0.112 0.000 1.861 148 C HN 0.479 nan 8.230 nan 0.000 0.434 149 H N 0.743 119.832 119.070 0.033 0.000 2.462 149 H HA -0.061 4.496 4.556 0.000 0.000 0.292 149 H C 2.179 177.538 175.328 0.051 0.000 1.049 149 H CA 1.859 57.931 56.048 0.041 0.000 1.334 149 H CB 0.357 30.143 29.762 0.039 0.000 1.404 149 H HN 0.634 nan 8.280 nan 0.000 0.544 150 S N 0.253 116.061 115.700 0.180 0.000 2.442 150 S HA -0.069 4.402 4.470 0.000 0.000 0.236 150 S C 1.734 176.391 174.600 0.095 0.000 1.007 150 S CA 0.849 59.147 58.200 0.164 0.000 0.965 150 S CB 0.032 63.383 63.200 0.251 0.000 0.773 150 S HN 0.341 nan 8.310 nan 0.000 0.504 151 L N 1.411 122.644 121.223 0.018 0.000 2.640 151 L HA 0.233 4.573 4.340 0.000 0.000 0.230 151 L C -0.032 176.814 176.870 -0.040 0.000 1.123 151 L CA -0.184 54.619 54.840 -0.062 0.000 0.900 151 L CB 0.194 42.146 42.059 -0.178 0.000 1.146 151 L HN 0.088 nan 8.230 nan 0.000 0.484 152 V N 1.429 121.350 119.914 0.012 0.000 2.584 152 V HA 0.052 4.172 4.120 0.000 0.000 0.303 152 V C 1.472 177.598 176.094 0.054 0.000 1.035 152 V CA 1.493 63.815 62.300 0.035 0.000 1.172 152 V CB 0.218 32.083 31.823 0.071 0.000 0.896 152 V HN 0.685 nan 8.190 nan 0.000 0.486 153 G N 4.174 113.013 108.800 0.064 0.000 2.179 153 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 153 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 153 G C 0.144 175.112 174.900 0.114 0.000 0.977 153 G CA 0.386 45.554 45.100 0.114 0.000 0.641 153 G HN 0.637 nan 8.290 nan 0.000 0.533 154 K N 0.767 121.160 120.400 -0.012 0.000 2.203 154 K HA 0.536 4.856 4.320 0.000 0.000 0.251 154 K C -2.859 173.567 176.600 -0.289 0.000 0.944 154 K CA -2.280 53.924 56.287 -0.138 0.000 0.829 154 K CB 2.105 34.525 32.500 -0.133 0.000 1.125 154 K HN -0.078 nan 8.250 nan 0.000 0.430 155 P HA 0.054 nan 4.420 nan 0.000 0.267 155 P C -1.336 175.763 177.300 -0.336 0.000 1.209 155 P CA -0.160 62.638 63.100 -0.502 0.000 0.763 155 P CB 0.387 31.729 31.700 -0.597 0.000 0.816 156 K N 3.741 123.915 120.400 -0.377 0.000 2.339 156 K HA 0.499 4.819 4.320 0.000 0.000 0.264 156 K C -0.401 176.098 176.600 -0.169 0.000 0.986 156 K CA -0.195 55.881 56.287 -0.351 0.000 0.866 156 K CB 1.011 33.152 32.500 -0.597 0.000 1.103 156 K HN 0.376 nan 8.250 nan 0.000 0.441 157 I N 4.059 124.459 120.570 -0.283 0.000 2.355 157 I HA 0.326 4.496 4.170 0.000 0.000 0.288 157 I C -0.916 174.993 176.117 -0.347 0.000 0.999 157 I CA -0.680 60.522 61.300 -0.164 0.000 1.163 157 I CB 0.569 38.446 38.000 -0.204 0.000 1.316 157 I HN 0.387 nan 8.210 nan 0.000 0.454 158 F N 6.856 126.796 119.950 -0.018 0.000 2.411 158 F HA 0.527 5.054 4.527 0.000 0.000 0.352 158 F C 0.160 175.928 175.800 -0.052 0.000 1.123 158 F CA -0.528 57.449 58.000 -0.039 0.000 1.044 158 F CB 1.268 40.283 39.000 0.025 0.000 1.135 158 F HN 0.201 nan 8.300 nan 0.000 0.461 159 I N 5.576 126.195 120.570 0.081 0.000 2.354 159 I HA 0.366 4.536 4.170 0.000 0.000 0.286 159 I C -0.767 175.447 176.117 0.162 0.000 1.007 159 I CA -0.469 60.901 61.300 0.118 0.000 1.167 159 I CB 1.192 39.275 38.000 0.138 0.000 1.320 159 I HN 0.412 nan 8.210 nan 0.000 0.458 160 I N 5.840 126.476 120.570 0.109 0.000 2.378 160 I HA 0.228 4.398 4.170 0.000 0.000 0.291 160 I C 0.040 176.266 176.117 0.183 0.000 0.992 160 I CA -0.233 61.166 61.300 0.164 0.000 1.154 160 I CB 1.688 39.733 38.000 0.074 0.000 1.315 160 I HN 0.531 nan 8.210 nan 0.000 0.448 161 Q N 5.731 125.701 119.800 0.283 0.000 2.398 161 Q HA 0.683 5.023 4.340 0.000 0.000 0.251 161 Q C -0.619 175.511 176.000 0.216 0.000 0.999 161 Q CA -0.603 55.322 55.803 0.203 0.000 0.874 161 Q CB 1.145 30.003 28.738 0.200 0.000 1.215 161 Q HN 0.801 nan 8.270 nan 0.000 0.470 162 A N 2.653 125.544 122.820 0.119 0.000 2.304 162 A HA 0.639 4.959 4.320 0.000 0.000 0.271 162 A C -0.174 177.477 177.584 0.112 0.000 1.091 162 A CA -0.346 51.749 52.037 0.097 0.000 0.812 162 A CB 0.230 19.255 19.000 0.041 0.000 1.056 162 A HN 0.975 nan 8.150 nan 0.000 0.489 203 G N -1.543 106.978 108.800 -0.466 0.000 2.559 203 G HA2 0.757 4.717 3.960 0.000 0.000 0.291 203 G HA3 0.757 4.717 3.960 0.000 0.000 0.291 203 G C -0.252 174.892 174.900 0.407 0.000 1.424 203 G CA 0.363 45.504 45.100 0.069 0.000 0.786 203 G HN 2.165 nan 8.290 nan 0.000 0.485 204 A N 0.090 123.088 122.820 0.297 0.000 2.540 204 A HA 0.488 4.808 4.320 0.000 0.000 0.239 204 A C 0.825 178.575 177.584 0.277 0.000 1.061 204 A CA 1.221 53.406 52.037 0.247 0.000 0.758 204 A CB -0.169 18.930 19.000 0.165 0.000 0.991 204 A HN 1.232 nan 8.150 nan 0.000 0.502 205 D N -0.790 119.751 120.400 0.234 0.000 3.090 205 D HA -0.154 4.486 4.640 0.000 0.000 0.215 205 D C -0.676 175.632 176.300 0.015 0.000 1.140 205 D CA 1.225 55.308 54.000 0.138 0.000 0.937 205 D CB -1.602 39.238 40.800 0.066 0.000 1.108 205 D HN 0.472 nan 8.370 nan 0.000 0.420 206 F N 0.194 120.211 119.950 0.112 0.000 2.379 206 F HA 0.523 5.050 4.527 0.000 0.000 0.332 206 F C 0.507 176.397 175.800 0.150 0.000 1.096 206 F CA -0.732 57.351 58.000 0.137 0.000 1.105 206 F CB 1.208 40.278 39.000 0.116 0.000 1.189 206 F HN -0.133 nan 8.300 nan 0.000 0.515 207 L N 5.387 126.823 121.223 0.355 0.000 2.404 207 L HA 0.526 4.866 4.340 0.000 0.000 0.272 207 L C -1.382 175.662 176.870 0.291 0.000 0.980 207 L CA -0.681 54.335 54.840 0.294 0.000 0.836 207 L CB 1.153 43.353 42.059 0.235 0.000 1.238 207 L HN 0.392 nan 8.230 nan 0.000 0.408 208 M N 4.886 124.616 119.600 0.218 0.000 2.149 208 M HA 0.445 4.926 4.480 0.000 0.000 0.342 208 M C -1.045 175.176 176.300 -0.131 0.000 1.068 208 M CA -0.195 55.109 55.300 0.006 0.000 0.991 208 M CB 1.058 33.630 32.600 -0.046 0.000 1.596 208 M HN 0.528 nan 8.290 nan 0.000 0.439 209 C N 3.972 123.141 119.300 -0.217 0.000 2.345 209 C HA 0.714 5.174 4.460 0.000 0.000 0.323 209 C C -0.629 174.178 174.990 -0.304 0.000 1.276 209 C CA -0.921 58.054 59.018 -0.071 0.000 1.543 209 C CB 0.052 27.881 27.740 0.149 0.000 2.211 209 C HN 0.714 nan 8.230 nan 0.000 0.493 210 Y N 1.146 121.506 120.300 0.100 0.000 2.377 210 Y HA 0.344 4.894 4.550 0.000 0.000 0.339 210 Y C 1.613 177.259 175.900 -0.423 0.000 1.011 210 Y CA -0.434 57.614 58.100 -0.087 0.000 1.093 210 Y CB 1.657 40.084 38.460 -0.055 0.000 1.201 210 Y HN 0.788 nan 8.280 nan 0.000 0.455 211 S N 1.177 116.556 115.700 -0.534 0.000 2.400 211 S HA -0.047 4.424 4.470 0.000 0.000 0.232 211 S C 0.414 174.774 174.600 -0.402 0.000 1.025 211 S CA 1.131 58.696 58.200 -1.057 0.000 0.993 211 S CB -0.154 62.751 63.200 -0.491 0.000 0.808 211 S HN 0.450 nan 8.310 nan 0.000 0.478 212 V N 0.056 119.885 119.914 -0.143 0.000 2.969 212 V HA 0.714 4.834 4.120 0.000 0.000 0.304 212 V C 0.125 176.199 176.094 -0.033 0.000 1.192 212 V CA -0.650 61.621 62.300 -0.048 0.000 0.962 212 V CB 1.404 33.210 31.823 -0.029 0.000 1.045 212 V HN 0.608 nan 8.190 nan 0.000 0.428 213 A N 3.909 126.714 122.820 -0.026 0.000 2.398 213 A HA 0.611 4.932 4.320 0.000 0.000 0.264 213 A C 0.915 178.442 177.584 -0.094 0.000 1.564 213 A CA 0.700 52.697 52.037 -0.067 0.000 0.828 213 A CB -0.236 18.741 19.000 -0.039 0.000 1.444 213 A HN 1.760 nan 8.150 nan 0.000 0.565 214 E N -0.708 119.434 120.200 -0.096 0.000 2.053 214 E HA 0.434 4.784 4.350 0.000 0.000 0.297 214 E C 0.208 176.780 176.600 -0.046 0.000 1.173 214 E CA 0.268 56.617 56.400 -0.084 0.000 1.219 214 E CB -1.055 28.595 29.700 -0.083 0.000 1.103 214 E HN 1.472 nan 8.360 nan 0.000 0.476 223 V N 0.704 120.644 119.914 0.043 0.000 3.217 223 V HA 0.104 4.224 4.120 0.000 0.000 0.264 223 V C 1.144 177.262 176.094 0.040 0.000 1.135 223 V CA 1.927 64.249 62.300 0.037 0.000 1.142 223 V CB -0.506 31.335 31.823 0.031 0.000 0.754 223 V HN 0.725 nan 8.190 nan 0.000 0.484 224 N N 1.049 119.781 118.700 0.053 0.000 2.268 224 N HA 0.469 5.209 4.740 0.000 0.000 0.204 224 N C 0.433 175.980 175.510 0.061 0.000 1.124 224 N CA 0.887 53.969 53.050 0.054 0.000 0.838 224 N CB 0.846 39.370 38.487 0.062 0.000 0.994 224 N HN 0.830 nan 8.380 nan 0.000 0.489 225 G N -0.564 108.273 108.800 0.061 0.000 2.549 225 G HA2 -0.154 3.807 3.960 0.000 0.000 0.404 225 G HA3 -0.154 3.807 3.960 0.000 0.000 0.404 225 G C -0.519 174.436 174.900 0.092 0.000 1.292 225 G CA -0.400 44.738 45.100 0.063 0.000 0.935 225 G HN 0.341 nan 8.290 nan 0.000 0.512 226 S N -0.931 114.830 115.700 0.102 0.000 2.687 226 S HA 0.580 5.050 4.470 0.000 0.000 0.283 226 S C 0.992 175.758 174.600 0.277 0.000 1.170 226 S CA 0.302 58.578 58.200 0.126 0.000 1.008 226 S CB 1.420 64.686 63.200 0.110 0.000 1.026 226 S HN 0.856 nan 8.310 nan 0.000 0.541 227 W N 0.399 121.755 121.300 0.093 0.000 2.335 227 W HA -0.100 4.560 4.660 0.000 0.000 0.311 227 W C 2.271 178.859 176.519 0.115 0.000 1.213 227 W CA 0.918 58.318 57.345 0.091 0.000 1.274 227 W CB -1.496 28.024 29.460 0.100 0.000 1.148 227 W HN 0.980 nan 8.180 nan 0.000 0.498 228 Y N 0.583 121.054 120.300 0.285 0.000 2.145 228 Y HA -0.232 4.318 4.550 0.000 0.000 0.286 228 Y C 2.302 178.273 175.900 0.120 0.000 1.145 228 Y CA 1.890 60.097 58.100 0.178 0.000 1.148 228 Y CB -0.728 37.824 38.460 0.153 0.000 0.981 228 Y HN -0.250 nan 8.280 nan 0.000 0.507 229 I N 0.371 120.997 120.570 0.094 0.000 2.353 229 I HA -0.260 3.910 4.170 0.000 0.000 0.248 229 I C 2.287 178.381 176.117 -0.038 0.000 1.119 229 I CA 1.285 62.569 61.300 -0.026 0.000 1.417 229 I CB -1.412 36.626 38.000 0.063 0.000 1.078 229 I HN 0.410 nan 8.210 nan 0.000 0.421 230 Q N 0.508 120.329 119.800 0.035 0.000 2.020 230 Q HA -0.216 4.125 4.340 0.000 0.000 0.202 230 Q C 1.862 177.842 176.000 -0.033 0.000 0.982 230 Q CA 1.693 57.508 55.803 0.020 0.000 0.838 230 Q CB 0.014 28.800 28.738 0.081 0.000 0.899 230 Q HN 0.497 nan 8.270 nan 0.000 0.423 231 D N 0.430 120.808 120.400 -0.037 0.000 2.097 231 D HA -0.140 4.500 4.640 0.000 0.000 0.197 231 D C 1.981 178.203 176.300 -0.129 0.000 0.984 231 D CA 0.626 54.583 54.000 -0.071 0.000 0.826 231 D CB -0.199 40.574 40.800 -0.045 0.000 0.973 231 D HN 0.108 nan 8.370 nan 0.000 0.460 232 L N 1.045 122.129 121.223 -0.232 0.000 2.013 232 L HA -0.201 4.139 4.340 0.000 0.000 0.212 232 L C 2.322 179.074 176.870 -0.197 0.000 1.073 232 L CA 1.726 56.399 54.840 -0.279 0.000 0.753 232 L CB -0.703 41.094 42.059 -0.436 0.000 0.890 232 L HN 0.039 nan 8.230 nan 0.000 0.432 233 C N -0.374 118.824 119.300 -0.169 0.000 2.440 233 C HA -0.121 4.339 4.460 0.000 0.000 0.278 233 C C 2.677 177.584 174.990 -0.140 0.000 1.295 233 C CA 0.907 59.827 59.018 -0.162 0.000 1.738 233 C CB -0.858 26.812 27.740 -0.117 0.000 1.987 233 C HN 0.722 nan 8.230 nan 0.000 0.492 234 E N 0.457 120.591 120.200 -0.110 0.000 2.023 234 E HA -0.224 4.126 4.350 0.000 0.000 0.196 234 E C 2.184 178.717 176.600 -0.111 0.000 1.003 234 E CA 1.432 57.772 56.400 -0.099 0.000 0.809 234 E CB -0.139 29.516 29.700 -0.074 0.000 0.755 234 E HN 0.397 nan 8.360 nan 0.000 0.449 235 M N 0.481 120.037 119.600 -0.073 0.000 2.108 235 M HA -0.160 4.321 4.480 0.000 0.000 0.261 235 M C 2.544 178.822 176.300 -0.036 0.000 1.066 235 M CA 1.212 56.513 55.300 0.001 0.000 1.107 235 M CB -0.974 31.647 32.600 0.035 0.000 1.356 235 M HN 0.284 nan 8.290 nan 0.000 0.406 236 L N -0.337 120.825 121.223 -0.103 0.000 2.013 236 L HA -0.191 4.149 4.340 0.000 0.000 0.212 236 L C 2.637 179.422 176.870 -0.142 0.000 1.073 236 L CA 1.588 56.343 54.840 -0.142 0.000 0.753 236 L CB -1.227 40.651 42.059 -0.302 0.000 0.890 236 L HN 0.397 nan 8.230 nan 0.000 0.432 237 G N -0.607 108.097 108.800 -0.160 0.000 2.421 237 G HA2 -0.294 3.666 3.960 0.000 0.000 0.216 237 G HA3 -0.294 3.666 3.960 0.000 0.000 0.216 237 G C 1.704 176.506 174.900 -0.163 0.000 1.171 237 G CA 0.875 45.886 45.100 -0.148 0.000 0.775 237 G HN 0.262 nan 8.290 nan 0.000 0.543 238 K N -1.002 119.245 120.400 -0.255 0.000 2.007 238 K HA 0.007 4.327 4.320 0.000 0.000 0.206 238 K C 1.713 178.061 176.600 -0.420 0.000 1.047 238 K CA 0.992 57.005 56.287 -0.457 0.000 0.937 238 K CB -0.078 31.935 32.500 -0.812 0.000 0.718 238 K HN 0.412 nan 8.250 nan 0.000 0.438 239 Y N -0.938 119.351 120.300 -0.017 0.000 2.481 239 Y HA 0.281 4.832 4.550 0.000 0.000 0.247 239 Y C 1.732 177.646 175.900 0.024 0.000 1.151 239 Y CA -0.136 57.966 58.100 0.004 0.000 1.238 239 Y CB 0.087 38.542 38.460 -0.008 0.000 1.179 239 Y HN 0.141 nan 8.280 nan 0.000 0.524 240 G N 0.621 109.490 108.800 0.115 0.000 2.513 240 G HA2 -0.328 3.632 3.960 0.000 0.000 0.219 240 G HA3 -0.328 3.632 3.960 0.000 0.000 0.219 240 G C 1.781 176.779 174.900 0.164 0.000 1.160 240 G CA 1.739 46.911 45.100 0.120 0.000 0.767 240 G HN 0.455 nan 8.290 nan 0.000 0.571 241 S N 0.720 116.495 115.700 0.125 0.000 2.395 241 S HA -0.044 4.426 4.470 0.000 0.000 0.225 241 S C 2.536 177.204 174.600 0.113 0.000 1.027 241 S CA 1.447 59.727 58.200 0.133 0.000 0.965 241 S CB -0.257 63.030 63.200 0.145 0.000 0.812 241 S HN 0.401 nan 8.310 nan 0.000 0.482 242 S N 2.383 118.185 115.700 0.169 0.000 2.345 242 S HA 0.192 4.662 4.470 0.000 0.000 0.219 242 S C 0.874 175.581 174.600 0.177 0.000 1.031 242 S CA 0.452 58.779 58.200 0.213 0.000 0.984 242 S CB -0.604 62.735 63.200 0.231 0.000 0.874 242 S HN 0.355 nan 8.310 nan 0.000 0.451 243 L N 2.027 123.328 121.223 0.129 0.000 2.399 243 L HA 0.332 4.672 4.340 0.000 0.000 0.266 243 L C 0.737 177.535 176.870 -0.120 0.000 1.114 243 L CA -0.572 54.299 54.840 0.051 0.000 0.804 243 L CB 0.391 42.451 42.059 0.002 0.000 1.146 243 L HN 0.234 nan 8.230 nan 0.000 0.451 244 E N 0.876 120.898 120.200 -0.298 0.000 2.414 244 E HA -0.106 4.244 4.350 0.000 0.000 0.263 244 E C 0.415 176.886 176.600 -0.215 0.000 1.000 244 E CA 0.128 56.183 56.400 -0.574 0.000 0.914 244 E CB 0.705 30.154 29.700 -0.419 0.000 0.948 244 E HN 0.407 nan 8.360 nan 0.000 0.444 245 F N 3.301 123.046 119.950 -0.342 0.000 2.095 245 F HA -0.250 4.278 4.527 0.000 0.000 0.298 245 F C 2.494 178.151 175.800 -0.238 0.000 1.104 245 F CA 2.369 60.251 58.000 -0.196 0.000 1.232 245 F CB -0.660 38.264 39.000 -0.126 0.000 0.987 245 F HN 0.613 nan 8.300 nan 0.000 0.475 246 T N -2.583 111.798 114.554 -0.287 0.000 2.833 246 T HA -0.212 4.138 4.350 0.000 0.000 0.269 246 T C 1.917 176.409 174.700 -0.347 0.000 1.054 246 T CA 1.469 63.261 62.100 -0.512 0.000 1.135 246 T CB -0.684 68.043 68.868 -0.235 0.000 0.869 246 T HN 0.472 nan 8.240 nan 0.000 0.466 247 E N 0.489 120.568 120.200 -0.202 0.000 2.110 247 E HA -0.071 4.279 4.350 0.000 0.000 0.193 247 E C 2.097 178.588 176.600 -0.181 0.000 0.988 247 E CA 1.032 57.351 56.400 -0.134 0.000 0.804 247 E CB -0.207 29.428 29.700 -0.107 0.000 0.745 247 E HN 0.578 nan 8.360 nan 0.000 0.458 248 L N 0.573 121.649 121.223 -0.246 0.000 2.109 248 L HA -0.127 4.213 4.340 0.000 0.000 0.207 248 L C 2.285 178.971 176.870 -0.306 0.000 1.086 248 L CA 0.696 55.395 54.840 -0.236 0.000 0.760 248 L CB -0.044 41.909 42.059 -0.177 0.000 0.910 248 L HN 0.183 nan 8.230 nan 0.000 0.437 249 L N -0.724 120.186 121.223 -0.522 0.000 2.046 249 L HA -0.224 4.116 4.340 0.000 0.000 0.208 249 L C 2.487 179.287 176.870 -0.117 0.000 1.077 249 L CA 1.749 56.305 54.840 -0.473 0.000 0.747 249 L CB -0.916 40.585 42.059 -0.929 0.000 0.896 249 L HN 0.269 nan 8.230 nan 0.000 0.432 250 T N 0.141 114.678 114.554 -0.028 0.000 2.759 250 T HA -0.177 4.173 4.350 0.000 0.000 0.269 250 T C 1.859 176.584 174.700 0.041 0.000 1.042 250 T CA 1.085 63.266 62.100 0.134 0.000 1.140 250 T CB -0.136 68.804 68.868 0.120 0.000 0.864 250 T HN 0.030 nan 8.240 nan 0.000 0.455 251 L N 0.830 122.033 121.223 -0.033 0.000 2.046 251 L HA -0.015 4.326 4.340 0.000 0.000 0.208 251 L C 2.572 179.438 176.870 -0.007 0.000 1.077 251 L CA 1.229 56.047 54.840 -0.036 0.000 0.747 251 L CB -1.123 40.890 42.059 -0.077 0.000 0.896 251 L HN 0.154 nan 8.230 nan 0.000 0.432 252 V N -0.215 119.688 119.914 -0.019 0.000 2.515 252 V HA -0.240 3.880 4.120 0.000 0.000 0.250 252 V C 2.253 178.399 176.094 0.087 0.000 1.058 252 V CA 1.250 63.550 62.300 -0.000 0.000 1.064 252 V CB -0.685 31.099 31.823 -0.066 0.000 0.675 252 V HN 0.457 nan 8.190 nan 0.000 0.461 253 N N 0.476 119.248 118.700 0.121 0.000 2.069 253 N HA -0.189 4.551 4.740 0.000 0.000 0.191 253 N C 1.956 177.523 175.510 0.095 0.000 1.031 253 N CA 1.688 54.826 53.050 0.147 0.000 0.852 253 N CB -0.414 38.166 38.487 0.155 0.000 1.018 253 N HN 0.473 nan 8.380 nan 0.000 0.423 254 R N 1.014 121.550 120.500 0.059 0.000 2.075 254 R HA 0.025 4.365 4.340 0.000 0.000 0.232 254 R C 1.883 178.194 176.300 0.018 0.000 1.126 254 R CA 1.025 57.145 56.100 0.033 0.000 0.963 254 R CB 0.079 30.389 30.300 0.016 0.000 0.858 254 R HN -0.002 nan 8.270 nan 0.000 0.435 255 K N 0.162 120.570 120.400 0.013 0.000 2.009 255 K HA -0.127 4.194 4.320 0.000 0.000 0.210 255 K C 1.997 178.580 176.600 -0.028 0.000 1.049 255 K CA 1.785 58.064 56.287 -0.014 0.000 0.929 255 K CB -0.297 32.195 32.500 -0.013 0.000 0.714 255 K HN 0.126 nan 8.250 nan 0.000 0.440 256 V N 1.368 121.306 119.914 0.039 0.000 2.379 256 V HA -0.178 3.942 4.120 0.000 0.000 0.245 256 V C 2.327 178.467 176.094 0.078 0.000 1.044 256 V CA 1.973 64.326 62.300 0.088 0.000 1.036 256 V CB -0.612 31.362 31.823 0.252 0.000 0.664 256 V HN 0.422 nan 8.190 nan 0.000 0.453 257 S N -0.298 115.451 115.700 0.082 0.000 2.547 257 S HA -0.169 4.301 4.470 0.000 0.000 0.235 257 S C 1.612 176.230 174.600 0.029 0.000 0.980 257 S CA 1.190 59.437 58.200 0.077 0.000 0.941 257 S CB -0.294 62.947 63.200 0.068 0.000 0.763 257 S HN 0.753 nan 8.310 nan 0.000 0.532 258 Q N -0.261 119.521 119.800 -0.029 0.000 2.350 258 Q HA 0.253 4.594 4.340 0.000 0.000 0.225 258 Q C 0.593 176.499 176.000 -0.157 0.000 0.878 258 Q CA -0.398 55.366 55.803 -0.064 0.000 0.935 258 Q CB 0.345 29.048 28.738 -0.058 0.000 1.099 258 Q HN 0.406 nan 8.270 nan 0.000 0.527 276 P HA 0.464 nan 4.420 nan 0.000 0.274 276 P C -0.485 176.893 177.300 0.129 0.000 1.260 276 P CA -0.178 62.989 63.100 0.111 0.000 0.793 276 P CB 0.764 32.615 31.700 0.252 0.000 1.048 277 C N 1.122 120.529 119.300 0.178 0.000 3.173 277 C HA 0.865 5.325 4.460 0.000 0.000 0.310 277 C C -1.832 173.344 174.990 0.311 0.000 1.306 277 C CA -0.478 58.639 59.018 0.164 0.000 1.426 277 C CB 0.251 28.073 27.740 0.137 0.000 1.800 277 C HN 0.576 nan 8.230 nan 0.000 0.470 278 F N 2.170 122.213 119.950 0.154 0.000 2.596 278 F HA 0.809 5.336 4.527 0.000 0.000 0.311 278 F C -0.580 175.300 175.800 0.134 0.000 1.116 278 F CA -0.767 57.309 58.000 0.127 0.000 0.957 278 F CB 0.753 39.790 39.000 0.062 0.000 1.250 278 F HN 0.824 nan 8.300 nan 0.000 0.444 279 A N 2.540 125.551 122.820 0.318 0.000 2.271 279 A HA 0.690 5.010 4.320 0.000 0.000 0.317 279 A C -0.629 177.135 177.584 0.300 0.000 1.245 279 A CA -0.540 51.632 52.037 0.225 0.000 0.857 279 A CB 0.941 20.078 19.000 0.228 0.000 1.175 279 A HN 1.013 nan 8.150 nan 0.000 0.512 280 S N 2.407 118.275 115.700 0.279 0.000 2.449 280 S HA 0.608 5.078 4.470 0.000 0.000 0.310 280 S C 0.112 174.842 174.600 0.217 0.000 1.096 280 S CA -0.491 57.886 58.200 0.296 0.000 1.095 280 S CB 0.541 63.954 63.200 0.354 0.000 1.007 280 S HN 0.626 nan 8.310 nan 0.000 0.474 281 M N 4.801 124.539 119.600 0.231 0.000 2.502 281 M HA 0.359 4.839 4.480 0.000 0.000 0.351 281 M C -0.621 175.813 176.300 0.224 0.000 1.118 281 M CA -0.109 55.315 55.300 0.207 0.000 0.952 281 M CB 0.393 33.124 32.600 0.218 0.000 1.424 281 M HN 0.469 nan 8.290 nan 0.000 0.529 282 L N 0.372 121.741 121.223 0.243 0.000 2.483 282 L HA 0.091 4.431 4.340 0.000 0.000 0.275 282 L C 1.394 178.405 176.870 0.235 0.000 1.220 282 L CA 0.335 55.361 54.840 0.311 0.000 0.833 282 L CB 0.446 42.710 42.059 0.342 0.000 1.102 282 L HN 0.360 nan 8.230 nan 0.000 0.490 283 T N -2.399 112.284 114.554 0.215 0.000 3.044 283 T HA 0.293 4.643 4.350 0.000 0.000 0.260 283 T C 0.323 174.944 174.700 -0.132 0.000 1.019 283 T CA -0.284 61.839 62.100 0.039 0.000 0.921 283 T CB 0.314 69.206 68.868 0.041 0.000 1.053 283 T HN 0.597 nan 8.240 nan 0.000 0.533 284 K N 0.212 120.434 120.400 -0.297 0.000 2.373 284 K HA 0.537 4.858 4.320 0.000 0.000 0.274 284 K C -1.296 175.178 176.600 -0.210 0.000 1.024 284 K CA -1.185 54.853 56.287 -0.415 0.000 0.867 284 K CB 1.421 33.410 32.500 -0.850 0.000 1.524 284 K HN -0.110 nan 8.250 nan 0.000 0.406 285 K N 0.977 121.299 120.400 -0.130 0.000 2.118 285 K HA 0.394 4.715 4.320 0.000 0.000 0.264 285 K C -0.784 175.878 176.600 0.103 0.000 1.000 285 K CA -0.521 55.773 56.287 0.011 0.000 0.929 285 K CB 0.729 33.269 32.500 0.067 0.000 1.021 285 K HN 0.298 nan 8.250 nan 0.000 0.463 286 L N 3.576 124.769 121.223 -0.050 0.000 2.342 286 L HA 0.334 4.675 4.340 0.000 0.000 0.276 286 L C -1.268 175.256 176.870 -0.576 0.000 0.997 286 L CA -0.558 54.161 54.840 -0.201 0.000 0.838 286 L CB 0.825 42.767 42.059 -0.195 0.000 1.224 286 L HN 0.744 nan 8.230 nan 0.000 0.416 287 H N 3.573 122.346 119.070 -0.496 0.000 2.569 287 H HA 0.405 4.961 4.556 0.000 0.000 0.357 287 H C -0.973 173.853 175.328 -0.837 0.000 1.153 287 H CA -0.179 55.449 56.048 -0.700 0.000 1.193 287 H CB 1.892 31.101 29.762 -0.921 0.000 1.602 287 H HN 0.346 nan 8.280 nan 0.000 0.523 288 F N 2.284 122.083 119.950 -0.253 0.000 2.664 288 F HA 0.261 4.788 4.527 0.000 0.000 0.322 288 F C -0.609 175.128 175.800 -0.105 0.000 1.324 288 F CA -0.784 57.130 58.000 -0.143 0.000 1.154 288 F CB -0.541 38.410 39.000 -0.081 0.000 1.236 288 F HN 0.351 nan 8.300 nan 0.000 0.532 289 F N 1.114 121.171 119.950 0.180 0.000 2.586 289 F HA 0.227 4.755 4.527 0.000 0.000 0.344 289 F C -0.993 174.861 175.800 0.091 0.000 1.188 289 F CA -1.808 56.258 58.000 0.110 0.000 1.359 289 F CB -0.522 38.509 39.000 0.051 0.000 1.129 289 F HN 0.103 nan 8.300 nan 0.000 0.609 290 P HA 0.000 nan 4.420 nan 0.000 0.216 290 P CA 0.000 63.184 63.100 0.141 0.000 0.800 290 P CB 0.000 31.763 31.700 0.105 0.000 0.726