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 1zux_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSAIKPDMKI NLRMEGNVNG HHFVIDGDGT GKPFEGKQSM DLEVKEGGPL DATA SEQUENCE PFAFDILTTA FXXXNRVFAE YPDHIQDYFK QSFPKGYSWE RSLTFEDGGI DATA SEQUENCE CIARNDITME GDTFYNKVRF HGVNFPANGP VMQKKTLKWE PSTEKMYVRD DATA SEQUENCE GVLTGDITMA LLLEGNAHYR CDFRTTYKAK EKGVKLPGYH FVDHCIEILS DATA SEQUENCE HDKDYNKVKL YEHAVAHSGL PD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.382 176.300 0.136 0.000 1.140 1 M CA 0.000 55.439 55.300 0.232 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 S N -0.848 114.914 115.700 0.103 0.000 1.231 2 S HA 0.270 4.748 4.470 0.013 0.000 0.252 2 S C 2.475 177.120 174.600 0.075 0.000 0.572 2 S CA 2.684 60.925 58.200 0.068 0.000 0.992 2 S CB -2.440 nan 63.200 nan 0.000 0.917 2 S HN 2.746 nan 8.310 nan 0.000 0.491 3 A N 0.714 123.591 122.820 0.095 0.000 1.935 3 A HA 0.625 4.953 4.320 0.013 0.000 0.214 3 A C 0.974 178.592 177.584 0.056 0.000 1.178 3 A CA 1.317 53.407 52.037 0.088 0.000 0.640 3 A CB -0.074 19.003 19.000 0.129 0.000 0.825 3 A HN 0.996 nan 8.150 nan 0.000 0.447 4 I N 0.716 121.338 120.570 0.086 0.000 2.377 4 I HA 0.294 4.472 4.170 0.013 0.000 0.293 4 I C -0.653 175.571 176.117 0.179 0.000 0.987 4 I CA -0.800 60.517 61.300 0.027 0.000 1.185 4 I CB 1.798 39.765 38.000 -0.054 0.000 1.341 4 I HN -0.016 nan 8.210 nan 0.000 0.455 5 K N 6.967 127.426 120.400 0.097 0.000 2.087 5 K HA 0.347 4.675 4.320 0.013 0.000 0.255 5 K C -1.786 174.989 176.600 0.292 0.000 0.988 5 K CA -1.602 54.785 56.287 0.167 0.000 0.915 5 K CB 0.381 32.916 32.500 0.058 0.000 1.043 5 K HN 0.148 nan 8.250 nan 0.000 0.457 6 P HA -0.145 nan 4.420 nan 0.000 0.217 6 P C -0.750 176.702 177.300 0.254 0.000 1.148 6 P CA 1.421 64.721 63.100 0.334 0.000 0.828 6 P CB 0.327 32.115 31.700 0.147 0.000 0.783 7 D N -0.724 119.777 120.400 0.169 0.000 2.492 7 D HA 0.316 4.964 4.640 0.013 0.000 0.248 7 D C -0.051 176.315 176.300 0.111 0.000 1.101 7 D CA -0.112 53.975 54.000 0.145 0.000 0.840 7 D CB 1.335 42.195 40.800 0.100 0.000 1.209 7 D HN -0.114 nan 8.370 nan 0.000 0.524 8 M N 1.067 120.764 119.600 0.162 0.000 2.644 8 M HA 0.389 4.876 4.480 0.013 0.000 0.304 8 M C -0.066 176.312 176.300 0.131 0.000 1.215 8 M CA -0.637 54.720 55.300 0.095 0.000 0.871 8 M CB 2.614 35.279 32.600 0.108 0.000 1.740 8 M HN -0.005 nan 8.290 nan 0.000 0.464 9 K N 1.148 121.569 120.400 0.035 0.000 2.123 9 K HA 0.822 5.150 4.320 0.013 0.000 0.248 9 K C -1.018 175.621 176.600 0.064 0.000 0.969 9 K CA -0.601 55.704 56.287 0.030 0.000 0.882 9 K CB 1.955 34.437 32.500 -0.030 0.000 1.080 9 K HN 0.547 nan 8.250 nan 0.000 0.441 10 I N 1.660 122.254 120.570 0.041 0.000 2.478 10 I HA 0.215 4.393 4.170 0.013 0.000 0.287 10 I C -0.721 175.373 176.117 -0.038 0.000 1.042 10 I CA -0.828 60.510 61.300 0.064 0.000 1.067 10 I CB 1.724 39.781 38.000 0.095 0.000 1.233 10 I HN 0.478 nan 8.210 nan 0.000 0.431 11 N N 8.046 126.668 118.700 -0.131 0.000 2.407 11 N HA 0.622 5.369 4.740 0.013 0.000 0.277 11 N C -1.849 173.673 175.510 0.019 0.000 0.995 11 N CA -0.316 52.661 53.050 -0.122 0.000 0.903 11 N CB 2.359 40.632 38.487 -0.356 0.000 1.218 11 N HN 0.667 nan 8.380 nan 0.000 0.487 12 L N 2.678 123.949 121.223 0.080 0.000 2.424 12 L HA 0.634 4.981 4.340 0.013 0.000 0.258 12 L C -1.305 175.655 176.870 0.150 0.000 0.995 12 L CA -0.811 54.114 54.840 0.141 0.000 0.821 12 L CB 2.148 44.317 42.059 0.183 0.000 1.383 12 L HN 0.582 nan 8.230 nan 0.000 0.410 13 R N 4.930 125.528 120.500 0.165 0.000 2.510 13 R HA 0.511 4.858 4.340 0.013 0.000 0.294 13 R C -1.751 174.646 176.300 0.162 0.000 1.056 13 R CA -0.591 55.602 56.100 0.156 0.000 0.918 13 R CB 1.742 32.116 30.300 0.123 0.000 1.187 13 R HN 0.819 nan 8.270 nan 0.000 0.437 14 M N 3.294 123.023 119.600 0.215 0.000 2.364 14 M HA 0.433 4.921 4.480 0.013 0.000 0.334 14 M C -1.332 175.035 176.300 0.112 0.000 1.107 14 M CA -0.343 55.071 55.300 0.191 0.000 0.988 14 M CB 1.916 34.712 32.600 0.327 0.000 1.673 14 M HN 0.731 nan 8.290 nan 0.000 0.441 15 E N 2.574 122.767 120.200 -0.013 0.000 2.272 15 E HA 0.761 5.119 4.350 0.013 0.000 0.269 15 E C -1.216 175.144 176.600 -0.400 0.000 0.877 15 E CA -0.644 55.662 56.400 -0.156 0.000 0.755 15 E CB 2.433 32.106 29.700 -0.045 0.000 1.192 15 E HN 0.962 nan 8.360 nan 0.000 0.422 16 G N 2.180 110.434 108.800 -0.909 0.000 2.606 16 G HA2 0.313 4.280 3.960 0.013 0.000 0.300 16 G HA3 0.313 4.280 3.960 0.013 0.000 0.300 16 G C -1.707 172.557 174.900 -1.059 0.000 1.360 16 G CA -0.580 43.843 45.100 -1.127 0.000 0.783 16 G HN 0.393 nan 8.290 nan 0.000 0.484 17 N N -0.500 117.949 118.700 -0.418 0.000 2.542 17 N HA 0.464 5.211 4.740 0.013 0.000 0.288 17 N C -1.817 173.878 175.510 0.309 0.000 1.115 17 N CA -0.215 52.891 53.050 0.093 0.000 0.924 17 N CB 2.248 40.870 38.487 0.226 0.000 1.526 17 N HN 0.364 nan 8.380 nan 0.000 0.515 18 V N 3.936 124.099 119.914 0.416 0.000 2.444 18 V HA 0.353 4.480 4.120 0.013 0.000 0.294 18 V C 0.393 176.623 176.094 0.226 0.000 1.022 18 V CA -0.635 61.789 62.300 0.207 0.000 0.850 18 V CB 1.122 32.721 31.823 -0.374 0.000 0.992 18 V HN 0.847 nan 8.190 nan 0.000 0.426 19 N N 3.863 122.695 118.700 0.219 0.000 2.708 19 N HA -0.221 4.526 4.740 0.013 0.000 0.249 19 N C 1.097 176.732 175.510 0.207 0.000 1.097 19 N CA 1.914 55.086 53.050 0.204 0.000 0.710 19 N CB -0.896 37.715 38.487 0.207 0.000 1.032 19 N HN 1.462 nan 8.380 nan 0.000 0.551 20 G N -1.926 107.000 108.800 0.211 0.000 2.195 20 G HA2 -0.350 3.618 3.960 0.013 0.000 0.246 20 G HA3 -0.350 3.618 3.960 0.013 0.000 0.246 20 G C -0.119 174.933 174.900 0.253 0.000 0.984 20 G CA 0.402 45.618 45.100 0.194 0.000 0.633 20 G HN 0.795 nan 8.290 nan 0.000 0.525 21 H N 0.493 119.718 119.070 0.258 0.000 2.705 21 H HA 0.591 5.154 4.556 0.012 0.000 0.291 21 H C 0.423 176.010 175.328 0.432 0.000 1.085 21 H CA -0.307 55.940 56.048 0.331 0.000 1.357 21 H CB 0.272 30.262 29.762 0.380 0.000 1.419 21 H HN 0.471 nan 8.280 nan 0.000 0.462 22 H N 5.217 124.223 119.070 -0.106 0.000 2.562 22 H HA 0.371 4.935 4.556 0.013 0.000 0.352 22 H C -1.095 174.269 175.328 0.060 0.000 1.125 22 H CA -0.175 55.829 56.048 -0.074 0.000 1.379 22 H CB 0.181 29.879 29.762 -0.106 0.000 1.464 22 H HN 0.517 nan 8.280 nan 0.000 0.563 23 F N 1.302 120.822 119.950 -0.717 0.000 2.693 23 F HA 0.580 5.114 4.527 0.012 0.000 0.309 23 F C -2.227 173.332 175.800 -0.402 0.000 1.129 23 F CA -1.195 56.532 58.000 -0.456 0.000 0.948 23 F CB 0.604 39.595 39.000 -0.015 0.000 1.315 23 F HN 0.336 nan 8.300 nan 0.000 0.447 24 V N 3.256 123.173 119.914 0.004 0.000 2.577 24 V HA 0.584 4.712 4.120 0.013 0.000 0.303 24 V C -0.628 175.586 176.094 0.200 0.000 1.042 24 V CA -0.625 61.713 62.300 0.063 0.000 0.872 24 V CB 1.816 33.661 31.823 0.037 0.000 0.998 24 V HN 0.750 nan 8.190 nan 0.000 0.423 25 I N 3.560 124.285 120.570 0.258 0.000 2.499 25 I HA 0.494 4.672 4.170 0.013 0.000 0.288 25 I C -1.052 175.184 176.117 0.199 0.000 1.048 25 I CA -0.535 60.918 61.300 0.255 0.000 1.062 25 I CB 2.282 40.514 38.000 0.387 0.000 1.238 25 I HN 0.468 nan 8.210 nan 0.000 0.426 26 D N 4.160 124.631 120.400 0.117 0.000 2.229 26 D HA 0.654 5.302 4.640 0.013 0.000 0.249 26 D C -0.015 176.298 176.300 0.021 0.000 1.027 26 D CA -0.033 54.018 54.000 0.084 0.000 0.923 26 D CB 2.310 43.150 40.800 0.067 0.000 1.174 26 D HN 0.715 nan 8.370 nan 0.000 0.443 27 G N 0.010 108.825 108.800 0.024 0.000 2.638 27 G HA2 0.488 4.456 3.960 0.013 0.000 0.302 27 G HA3 0.488 4.456 3.960 0.013 0.000 0.302 27 G C -1.598 173.300 174.900 -0.004 0.000 1.365 27 G CA -0.599 44.481 45.100 -0.032 0.000 0.987 27 G HN 0.353 nan 8.290 nan 0.000 0.495 28 D N -0.071 120.316 120.400 -0.022 0.000 2.788 28 D HA 0.666 5.313 4.640 0.013 0.000 0.247 28 D C 0.275 176.562 176.300 -0.021 0.000 1.236 28 D CA 0.068 54.059 54.000 -0.014 0.000 0.898 28 D CB 1.628 42.422 40.800 -0.009 0.000 1.401 28 D HN 0.747 nan 8.370 nan 0.000 0.549 29 G N 0.949 109.738 108.800 -0.018 0.000 2.682 29 G HA2 0.710 4.678 3.960 0.013 0.000 0.303 29 G HA3 0.710 4.678 3.960 0.013 0.000 0.303 29 G C -1.004 173.887 174.900 -0.015 0.000 1.341 29 G CA -0.321 44.765 45.100 -0.023 0.000 0.784 29 G HN 0.660 nan 8.290 nan 0.000 0.497 30 T N -3.512 111.027 114.554 -0.026 0.000 2.841 30 T HA 0.899 5.256 4.350 0.013 0.000 0.296 30 T C -0.104 174.567 174.700 -0.049 0.000 1.166 30 T CA -0.015 62.088 62.100 0.005 0.000 1.007 30 T CB 1.924 70.810 68.868 0.031 0.000 1.253 30 T HN 2.208 nan 8.240 nan 0.000 0.511 31 G N 0.074 108.909 108.800 0.058 0.000 2.523 31 G HA2 0.568 4.536 3.960 0.013 0.000 0.291 31 G HA3 0.568 4.536 3.960 0.013 0.000 0.291 31 G C -2.071 173.053 174.900 0.373 0.000 1.450 31 G CA -1.076 44.071 45.100 0.078 0.000 0.790 31 G HN 0.742 nan 8.290 nan 0.000 0.496 32 K N 2.045 122.677 120.400 0.386 0.000 2.530 32 K HA 0.298 4.625 4.320 0.013 0.000 0.230 32 K C -1.749 175.055 176.600 0.340 0.000 1.002 32 K CA -1.854 54.637 56.287 0.341 0.000 1.014 32 K CB 3.000 35.647 32.500 0.246 0.000 1.286 32 K HN 0.212 nan 8.250 nan 0.000 0.480 33 P HA -0.205 nan 4.420 nan 0.000 0.216 33 P C 0.827 177.983 177.300 -0.241 0.000 1.154 33 P CA 1.508 64.451 63.100 -0.261 0.000 0.865 33 P CB 0.067 31.367 31.700 -0.666 0.000 0.789 34 F N 0.357 120.363 119.950 0.093 0.000 2.502 34 F HA -0.002 4.533 4.527 0.014 0.000 0.298 34 F C 2.195 178.067 175.800 0.120 0.000 1.111 34 F CA 0.909 58.966 58.000 0.095 0.000 1.445 34 F CB -0.643 38.401 39.000 0.074 0.000 1.081 34 F HN -0.020 nan 8.300 nan 0.000 0.558 35 E N -0.432 119.929 120.200 0.268 0.000 2.481 35 E HA 0.175 4.533 4.350 0.013 0.000 0.198 35 E C 1.425 178.166 176.600 0.235 0.000 1.027 35 E CA 0.333 56.870 56.400 0.227 0.000 0.900 35 E CB 0.306 30.120 29.700 0.190 0.000 0.993 35 E HN 0.298 nan 8.360 nan 0.000 0.482 36 G N 2.684 111.618 108.800 0.223 0.000 2.323 36 G HA2 -0.312 3.655 3.960 0.013 0.000 0.292 36 G HA3 -0.312 3.655 3.960 0.013 0.000 0.292 36 G C -0.212 174.848 174.900 0.267 0.000 1.040 36 G CA 0.699 45.941 45.100 0.236 0.000 0.942 36 G HN 0.124 nan 8.290 nan 0.000 0.506 37 K N -0.296 120.240 120.400 0.226 0.000 2.422 37 K HA 0.646 4.974 4.320 0.013 0.000 0.251 37 K C -0.047 176.557 176.600 0.007 0.000 0.933 37 K CA -0.800 55.534 56.287 0.078 0.000 0.798 37 K CB 2.043 34.605 32.500 0.104 0.000 1.238 37 K HN 0.571 nan 8.250 nan 0.000 0.428 38 Q N -0.167 119.517 119.800 -0.194 0.000 2.472 38 Q HA 0.557 4.905 4.340 0.013 0.000 0.281 38 Q C -1.594 174.335 176.000 -0.118 0.000 0.997 38 Q CA -0.931 54.686 55.803 -0.310 0.000 0.828 38 Q CB 2.220 30.465 28.738 -0.822 0.000 1.443 38 Q HN 0.424 nan 8.270 nan 0.000 0.390 39 S N 1.984 117.660 115.700 -0.040 0.000 2.570 39 S HA 0.859 5.336 4.470 0.013 0.000 0.286 39 S C -1.363 173.235 174.600 -0.003 0.000 1.099 39 S CA -0.682 57.565 58.200 0.077 0.000 0.913 39 S CB 1.762 65.044 63.200 0.136 0.000 1.085 39 S HN 0.727 nan 8.310 nan 0.000 0.480 40 M N 3.012 122.621 119.600 0.016 0.000 2.413 40 M HA 0.416 4.903 4.480 0.013 0.000 0.287 40 M C -2.248 174.033 176.300 -0.031 0.000 1.186 40 M CA -0.413 54.876 55.300 -0.019 0.000 0.927 40 M CB 1.884 34.467 32.600 -0.029 0.000 1.715 40 M HN 0.570 nan 8.290 nan 0.000 0.478 41 D N 5.401 125.773 120.400 -0.046 0.000 2.280 41 D HA 0.526 5.173 4.640 0.013 0.000 0.236 41 D C -1.001 175.244 176.300 -0.092 0.000 1.082 41 D CA -0.053 53.911 54.000 -0.061 0.000 0.834 41 D CB 1.661 42.434 40.800 -0.045 0.000 1.100 41 D HN 0.517 nan 8.370 nan 0.000 0.486 42 L N 1.494 122.642 121.223 -0.125 0.000 2.334 42 L HA 0.487 4.835 4.340 0.013 0.000 0.273 42 L C 0.233 177.055 176.870 -0.080 0.000 1.013 42 L CA -0.642 54.104 54.840 -0.156 0.000 0.816 42 L CB 1.974 43.870 42.059 -0.273 0.000 1.278 42 L HN 0.251 nan 8.230 nan 0.000 0.431 43 E N 1.328 121.511 120.200 -0.029 0.000 2.274 43 E HA 0.342 4.700 4.350 0.013 0.000 0.269 43 E C -1.593 175.045 176.600 0.064 0.000 0.891 43 E CA -0.675 55.729 56.400 0.008 0.000 0.784 43 E CB 2.359 32.061 29.700 0.003 0.000 1.225 43 E HN 0.302 nan 8.360 nan 0.000 0.412 44 V N 6.040 126.005 119.914 0.086 0.000 2.446 44 V HA 0.039 4.167 4.120 0.013 0.000 0.276 44 V C 1.089 177.240 176.094 0.095 0.000 1.030 44 V CA 0.046 62.420 62.300 0.123 0.000 1.033 44 V CB 0.844 32.741 31.823 0.123 0.000 0.993 44 V HN 0.658 nan 8.190 nan 0.000 0.477 45 K N 3.110 123.572 120.400 0.104 0.000 2.166 45 K HA 0.220 4.547 4.320 0.013 0.000 0.201 45 K C 0.451 177.103 176.600 0.087 0.000 1.052 45 K CA 0.720 57.058 56.287 0.084 0.000 0.969 45 K CB 0.495 33.044 32.500 0.083 0.000 0.761 45 K HN 0.734 nan 8.250 nan 0.000 0.459 46 E N -1.281 118.977 120.200 0.096 0.000 2.331 46 E HA 0.435 4.793 4.350 0.013 0.000 0.275 46 E C -0.215 176.446 176.600 0.102 0.000 0.895 46 E CA -0.242 56.213 56.400 0.092 0.000 0.753 46 E CB 2.135 31.892 29.700 0.094 0.000 1.216 46 E HN 0.171 nan 8.360 nan 0.000 0.434 47 G N 1.588 110.463 108.800 0.126 0.000 2.175 47 G HA2 -0.226 3.742 3.960 0.013 0.000 0.244 47 G HA3 -0.226 3.742 3.960 0.013 0.000 0.244 47 G C 0.474 175.563 174.900 0.316 0.000 0.982 47 G CA -0.292 44.934 45.100 0.210 0.000 0.641 47 G HN 0.758 nan 8.290 nan 0.000 0.527 48 G N 0.991 109.892 108.800 0.168 0.000 2.432 48 G HA2 0.610 4.577 3.960 0.013 0.000 0.257 48 G HA3 0.610 4.577 3.960 0.013 0.000 0.257 48 G C -1.239 173.713 174.900 0.086 0.000 1.238 48 G CA -0.178 44.982 45.100 0.100 0.000 0.838 48 G HN 0.364 nan 8.290 nan 0.000 0.547 49 P HA 0.264 nan 4.420 nan 0.000 0.285 49 P C -0.040 177.183 177.300 -0.128 0.000 1.259 49 P CA -0.496 62.587 63.100 -0.028 0.000 0.794 49 P CB 1.474 33.153 31.700 -0.035 0.000 0.940 50 L N 5.506 126.588 121.223 -0.235 0.000 2.499 50 L HA 0.069 4.416 4.340 0.013 0.000 0.273 50 L C -0.850 175.656 176.870 -0.606 0.000 1.195 50 L CA -1.139 53.360 54.840 -0.568 0.000 0.882 50 L CB 0.203 41.727 42.059 -0.892 0.000 1.133 50 L HN 0.328 nan 8.230 nan 0.000 0.483 51 P HA 0.005 nan 4.420 nan 0.000 0.249 51 P C -0.458 176.691 177.300 -0.253 0.000 1.229 51 P CA 0.387 63.266 63.100 -0.369 0.000 0.788 51 P CB 0.011 31.527 31.700 -0.307 0.000 1.072 52 F N -1.604 118.163 119.950 -0.304 0.000 2.611 52 F HA 0.812 5.346 4.527 0.012 0.000 0.324 52 F C -0.308 175.273 175.800 -0.366 0.000 1.061 52 F CA -2.473 55.324 58.000 -0.340 0.000 0.954 52 F CB 0.332 39.108 39.000 -0.372 0.000 1.301 52 F HN -0.215 nan 8.300 nan 0.000 0.482 53 A N 1.901 124.629 122.820 -0.154 0.000 2.537 53 A HA 0.098 4.425 4.320 0.013 0.000 0.260 53 A C 0.652 178.133 177.584 -0.172 0.000 1.082 53 A CA -0.164 51.721 52.037 -0.252 0.000 0.765 53 A CB -0.933 17.922 19.000 -0.242 0.000 1.019 53 A HN 0.946 nan 8.150 nan 0.000 0.507 54 F N 1.962 121.606 119.950 -0.511 0.000 2.202 54 F HA -0.197 4.338 4.527 0.012 0.000 0.301 54 F C 1.624 177.376 175.800 -0.080 0.000 1.082 54 F CA 2.277 60.070 58.000 -0.345 0.000 1.313 54 F CB 0.133 38.859 39.000 -0.458 0.000 1.024 54 F HN 0.713 nan 8.300 nan 0.000 0.495 55 D N 0.803 121.247 120.400 0.074 0.000 2.190 55 D HA -0.236 4.412 4.640 0.013 0.000 0.200 55 D C 2.322 178.834 176.300 0.353 0.000 0.992 55 D CA 1.877 55.979 54.000 0.171 0.000 0.854 55 D CB -0.553 40.178 40.800 -0.115 0.000 0.936 55 D HN 0.579 nan 8.370 nan 0.000 0.462 56 I N -1.927 118.768 120.570 0.209 0.000 2.567 56 I HA -0.172 4.005 4.170 0.013 0.000 0.257 56 I C 1.923 178.215 176.117 0.291 0.000 1.184 56 I CA 1.015 62.597 61.300 0.470 0.000 1.451 56 I CB -0.340 37.833 38.000 0.287 0.000 1.089 56 I HN -0.082 nan 8.210 nan 0.000 0.441 57 L N 1.388 122.498 121.223 -0.188 0.000 2.307 57 L HA -0.033 4.315 4.340 0.013 0.000 0.211 57 L C 2.894 179.548 176.870 -0.360 0.000 1.099 57 L CA 1.215 55.672 54.840 -0.638 0.000 0.816 57 L CB -1.010 40.455 42.059 -0.990 0.000 0.952 57 L HN 0.414 nan 8.230 nan 0.000 0.455 58 T N -2.765 111.849 114.554 0.099 0.000 2.737 58 T HA -0.256 4.101 4.350 0.013 0.000 0.269 58 T C 1.843 176.662 174.700 0.199 0.000 1.040 58 T CA 2.007 64.312 62.100 0.342 0.000 1.142 58 T CB -1.024 68.154 68.868 0.516 0.000 0.861 58 T HN 0.472 nan 8.240 nan 0.000 0.456 59 T N -0.614 113.990 114.554 0.083 0.000 3.072 59 T HA 0.402 4.759 4.350 0.013 0.000 0.266 59 T C 2.100 176.817 174.700 0.028 0.000 1.127 59 T CA 0.646 62.741 62.100 -0.007 0.000 1.107 59 T CB -0.507 68.315 68.868 -0.077 0.000 0.910 59 T HN 0.558 nan 8.240 nan 0.000 0.513 60 A N 0.344 123.181 122.820 0.028 0.000 2.016 60 A HA 0.397 4.725 4.320 0.013 0.000 0.217 60 A C 0.743 178.409 177.584 0.136 0.000 1.162 60 A CA -0.057 52.082 52.037 0.169 0.000 0.662 60 A CB -0.477 18.563 19.000 0.067 0.000 0.812 60 A HN 0.552 nan 8.150 nan 0.000 0.450 66 R N 1.845 122.255 120.500 -0.150 0.000 2.377 66 R HA 0.137 4.484 4.340 0.013 0.000 0.207 66 R C 1.186 177.175 176.300 -0.518 0.000 1.075 66 R CA 0.707 56.441 56.100 -0.610 0.000 1.035 66 R CB -0.440 28.815 30.300 -1.742 0.000 0.857 66 R HN 0.480 nan 8.270 nan 0.000 0.475 67 V N -0.133 119.597 119.914 -0.306 0.000 2.490 67 V HA -0.158 3.969 4.120 0.013 0.000 0.250 67 V C 0.535 176.345 176.094 -0.474 0.000 1.061 67 V CA 1.242 63.313 62.300 -0.381 0.000 1.064 67 V CB -0.413 31.003 31.823 -0.679 0.000 0.670 67 V HN 0.149 nan 8.190 nan 0.000 0.461 68 F N 0.993 120.860 119.950 -0.139 0.000 2.605 68 F HA 0.582 5.114 4.527 0.007 0.000 0.352 68 F C 0.357 176.131 175.800 -0.043 0.000 1.236 68 F CA 0.288 58.244 58.000 -0.074 0.000 1.267 68 F CB -0.120 38.850 39.000 -0.050 0.000 1.632 68 F HN 0.053 nan 8.300 nan 0.000 0.639 69 A N 1.850 124.720 122.820 0.083 0.000 2.512 69 A HA 0.345 4.672 4.320 0.013 0.000 0.294 69 A C -0.750 176.925 177.584 0.152 0.000 1.054 69 A CA -0.837 51.253 52.037 0.087 0.000 0.756 69 A CB 0.836 19.882 19.000 0.077 0.000 1.293 69 A HN 0.455 nan 8.150 nan 0.000 0.395 70 E N 2.324 122.582 120.200 0.096 0.000 2.220 70 E HA 0.269 4.626 4.350 0.013 0.000 0.272 70 E C -1.444 175.190 176.600 0.058 0.000 1.099 70 E CA 0.121 56.596 56.400 0.124 0.000 0.907 70 E CB 0.225 30.000 29.700 0.124 0.000 1.022 70 E HN 0.504 nan 8.360 nan 0.000 0.428 71 Y N 5.135 125.450 120.300 0.025 0.000 2.335 71 Y HA 0.289 4.845 4.550 0.010 0.000 0.339 71 Y C -1.866 174.025 175.900 -0.015 0.000 0.987 71 Y CA -2.161 55.928 58.100 -0.017 0.000 1.140 71 Y CB 1.279 39.716 38.460 -0.038 0.000 1.173 71 Y HN 0.568 nan 8.280 nan 0.000 0.486 72 P HA 0.075 nan 4.420 nan 0.000 0.272 72 P C 0.104 177.396 177.300 -0.014 0.000 1.230 72 P CA -0.179 62.918 63.100 -0.005 0.000 0.788 72 P CB 0.950 32.597 31.700 -0.088 0.000 0.949 73 D N -0.320 120.126 120.400 0.076 0.000 2.221 73 D HA -0.174 4.474 4.640 0.013 0.000 0.204 73 D C 1.389 177.735 176.300 0.076 0.000 0.982 73 D CA 1.526 55.576 54.000 0.083 0.000 0.857 73 D CB -0.589 40.275 40.800 0.106 0.000 0.934 73 D HN 0.661 nan 8.370 nan 0.000 0.475 74 H N -1.362 117.740 119.070 0.054 0.000 2.547 74 H HA 0.293 4.856 4.556 0.012 0.000 0.266 74 H C 0.287 175.634 175.328 0.032 0.000 0.988 74 H CA -0.042 56.031 56.048 0.041 0.000 1.147 74 H CB -0.100 29.687 29.762 0.042 0.000 1.365 74 H HN 0.034 nan 8.280 nan 0.000 0.589 75 I N 1.942 122.344 120.570 -0.280 0.000 2.406 75 I HA 0.115 4.293 4.170 0.013 0.000 0.290 75 I C -0.450 175.616 176.117 -0.085 0.000 0.999 75 I CA -1.469 59.704 61.300 -0.212 0.000 1.124 75 I CB 1.794 39.582 38.000 -0.354 0.000 1.289 75 I HN 0.128 nan 8.210 nan 0.000 0.441 76 Q N 5.229 124.961 119.800 -0.114 0.000 2.263 76 Q HA -0.053 4.295 4.340 0.013 0.000 0.289 76 Q C -0.501 175.347 176.000 -0.253 0.000 1.061 76 Q CA 0.593 56.319 55.803 -0.128 0.000 0.927 76 Q CB 0.515 29.193 28.738 -0.101 0.000 1.154 76 Q HN 0.426 nan 8.270 nan 0.000 0.378 77 D N 4.046 124.240 120.400 -0.343 0.000 2.500 77 D HA 0.002 4.649 4.640 0.013 0.000 0.219 77 D C -0.167 175.821 176.300 -0.520 0.000 1.137 77 D CA -0.283 53.287 54.000 -0.716 0.000 0.946 77 D CB -0.079 40.384 40.800 -0.562 0.000 1.022 77 D HN 0.788 nan 8.370 nan 0.000 0.518 78 Y N 3.291 123.126 120.300 -0.775 0.000 2.274 78 Y HA -0.198 4.359 4.550 0.012 0.000 0.290 78 Y C 1.124 176.517 175.900 -0.846 0.000 1.145 78 Y CA 1.630 59.258 58.100 -0.787 0.000 1.203 78 Y CB -0.107 37.778 38.460 -0.959 0.000 0.984 78 Y HN 0.317 nan 8.280 nan 0.000 0.533 79 F N 0.028 119.726 119.950 -0.420 0.000 2.098 79 F HA -0.110 4.424 4.527 0.012 0.000 0.294 79 F C 2.294 177.947 175.800 -0.245 0.000 1.107 79 F CA 1.470 59.174 58.000 -0.493 0.000 1.234 79 F CB -0.536 38.182 39.000 -0.470 0.000 1.002 79 F HN -0.236 nan 8.300 nan 0.000 0.472 80 K N -0.006 120.353 120.400 -0.069 0.000 2.148 80 K HA -0.133 4.195 4.320 0.013 0.000 0.204 80 K C 1.751 178.376 176.600 0.042 0.000 1.050 80 K CA 0.900 57.196 56.287 0.015 0.000 0.942 80 K CB -0.243 32.196 32.500 -0.101 0.000 0.724 80 K HN 0.283 nan 8.250 nan 0.000 0.446 81 Q N 0.098 119.821 119.800 -0.128 0.000 2.482 81 Q HA 0.037 4.385 4.340 0.013 0.000 0.209 81 Q C 1.239 177.106 176.000 -0.222 0.000 0.961 81 Q CA 0.597 56.309 55.803 -0.151 0.000 0.945 81 Q CB 0.510 29.122 28.738 -0.211 0.000 1.012 81 Q HN 0.149 nan 8.270 nan 0.000 0.515 82 S N -0.125 115.412 115.700 -0.271 0.000 2.558 82 S HA 0.130 4.608 4.470 0.013 0.000 0.217 82 S C 0.174 174.515 174.600 -0.431 0.000 0.975 82 S CA 0.084 58.025 58.200 -0.433 0.000 0.912 82 S CB 0.138 62.981 63.200 -0.595 0.000 0.776 82 S HN 0.158 nan 8.310 nan 0.000 0.526 83 F N 1.607 121.559 119.950 0.004 0.000 2.509 83 F HA 0.389 4.927 4.527 0.017 0.000 0.334 83 F C -1.255 174.565 175.800 0.033 0.000 1.060 83 F CA -2.114 55.930 58.000 0.073 0.000 0.997 83 F CB 0.304 39.395 39.000 0.151 0.000 1.271 83 F HN -0.181 nan 8.300 nan 0.000 0.488 84 P HA -0.122 nan 4.420 nan 0.000 0.230 84 P C 1.172 178.604 177.300 0.221 0.000 1.158 84 P CA 1.016 64.299 63.100 0.305 0.000 0.769 84 P CB 0.310 32.114 31.700 0.173 0.000 0.807 85 K N 0.637 121.065 120.400 0.046 0.000 2.026 85 K HA 0.080 4.408 4.320 0.013 0.000 0.208 85 K C 1.169 177.699 176.600 -0.116 0.000 1.048 85 K CA 1.598 57.870 56.287 -0.025 0.000 0.929 85 K CB -0.822 31.640 32.500 -0.064 0.000 0.713 85 K HN 0.326 nan 8.250 nan 0.000 0.439 86 G N -2.000 106.522 108.800 -0.463 0.000 2.483 86 G HA2 0.022 3.990 3.960 0.013 0.000 0.521 86 G HA3 0.022 3.990 3.960 0.013 0.000 0.521 86 G C -1.137 173.565 174.900 -0.330 0.000 1.278 86 G CA -0.362 44.290 45.100 -0.746 0.000 0.965 86 G HN 0.598 nan 8.290 nan 0.000 0.504 87 Y N -2.144 117.965 120.300 -0.319 0.000 2.725 87 Y HA 0.872 5.429 4.550 0.012 0.000 0.333 87 Y C -0.153 175.780 175.900 0.054 0.000 1.242 87 Y CA -0.587 57.460 58.100 -0.088 0.000 1.059 87 Y CB 0.957 39.405 38.460 -0.020 0.000 1.306 87 Y HN 1.987 nan 8.280 nan 0.000 0.454 88 S N 1.058 116.756 115.700 -0.005 0.000 2.595 88 S HA 0.840 5.317 4.470 0.013 0.000 0.281 88 S C -1.567 173.127 174.600 0.156 0.000 1.117 88 S CA -0.629 57.484 58.200 -0.145 0.000 0.873 88 S CB 2.067 65.195 63.200 -0.120 0.000 1.108 88 S HN 1.454 nan 8.310 nan 0.000 0.477 89 W N 0.282 121.575 121.300 -0.012 0.000 3.031 89 W HA 0.763 5.430 4.660 0.011 0.000 0.337 89 W C -1.381 175.072 176.519 -0.111 0.000 1.187 89 W CA -0.753 56.577 57.345 -0.025 0.000 1.166 89 W CB 0.918 30.375 29.460 -0.005 0.000 1.437 89 W HN 0.719 nan 8.180 nan 0.000 0.551 90 E N 1.717 122.081 120.200 0.274 0.000 2.288 90 E HA 0.573 4.930 4.350 0.013 0.000 0.268 90 E C -1.239 175.456 176.600 0.158 0.000 0.885 90 E CA -1.131 55.359 56.400 0.151 0.000 0.767 90 E CB 3.654 33.355 29.700 0.002 0.000 1.220 90 E HN 0.402 nan 8.360 nan 0.000 0.427 91 R N 0.843 121.404 120.500 0.101 0.000 2.668 91 R HA 0.390 4.737 4.340 0.013 0.000 0.272 91 R C -1.574 174.610 176.300 -0.193 0.000 1.019 91 R CA -0.471 55.565 56.100 -0.106 0.000 0.894 91 R CB 1.722 31.905 30.300 -0.196 0.000 1.228 91 R HN 0.632 nan 8.270 nan 0.000 0.460 92 S N 3.572 119.120 115.700 -0.253 0.000 2.473 92 S HA 0.598 5.075 4.470 0.013 0.000 0.307 92 S C -1.002 173.392 174.600 -0.344 0.000 1.094 92 S CA -0.858 57.197 58.200 -0.242 0.000 1.070 92 S CB 1.526 64.632 63.200 -0.158 0.000 1.019 92 S HN 0.350 nan 8.310 nan 0.000 0.480 93 L N 2.795 123.812 121.223 -0.343 0.000 2.318 93 L HA 0.448 4.795 4.340 0.013 0.000 0.277 93 L C -0.067 176.637 176.870 -0.276 0.000 1.008 93 L CA -0.157 54.438 54.840 -0.409 0.000 0.846 93 L CB 1.620 43.437 42.059 -0.404 0.000 1.220 93 L HN 0.774 nan 8.230 nan 0.000 0.423 94 T N 3.607 118.011 114.554 -0.249 0.000 2.832 94 T HA 0.492 4.850 4.350 0.013 0.000 0.313 94 T C -0.083 174.502 174.700 -0.192 0.000 1.035 94 T CA -0.212 61.803 62.100 -0.142 0.000 0.950 94 T CB -0.224 68.597 68.868 -0.079 0.000 0.984 94 T HN 0.014 nan 8.240 nan 0.000 0.486 95 F N 2.140 122.085 119.950 -0.009 0.000 2.389 95 F HA 0.212 4.746 4.527 0.012 0.000 0.337 95 F C 1.959 177.741 175.800 -0.031 0.000 1.112 95 F CA -1.001 56.963 58.000 -0.060 0.000 1.192 95 F CB 0.779 39.799 39.000 0.033 0.000 1.185 95 F HN 0.619 nan 8.300 nan 0.000 0.552 96 E N -0.022 120.240 120.200 0.102 0.000 2.333 96 E HA -0.210 4.148 4.350 0.013 0.000 0.198 96 E C 0.445 177.169 176.600 0.206 0.000 1.007 96 E CA 1.404 57.884 56.400 0.133 0.000 0.845 96 E CB -0.412 29.360 29.700 0.119 0.000 0.766 96 E HN 0.686 nan 8.360 nan 0.000 0.507 97 D N -0.509 120.089 120.400 0.329 0.000 2.388 97 D HA 0.136 4.783 4.640 0.013 0.000 0.221 97 D C 1.241 177.642 176.300 0.168 0.000 1.133 97 D CA 0.268 54.425 54.000 0.261 0.000 0.831 97 D CB 0.506 41.496 40.800 0.317 0.000 0.962 97 D HN 0.316 nan 8.370 nan 0.000 0.502 98 G N -0.594 108.285 108.800 0.132 0.000 2.213 98 G HA2 -0.174 3.794 3.960 0.013 0.000 0.236 98 G HA3 -0.174 3.794 3.960 0.013 0.000 0.236 98 G C 0.709 175.577 174.900 -0.054 0.000 0.991 98 G CA -0.140 44.985 45.100 0.041 0.000 0.629 98 G HN 0.773 nan 8.290 nan 0.000 0.517 99 G N 0.159 108.902 108.800 -0.096 0.000 2.365 99 G HA2 0.504 4.472 3.960 0.013 0.000 0.249 99 G HA3 0.504 4.472 3.960 0.013 0.000 0.249 99 G C -0.163 174.545 174.900 -0.319 0.000 1.288 99 G CA 0.112 44.810 45.100 -0.671 0.000 0.887 99 G HN 0.741 nan 8.290 nan 0.000 0.524 100 I N 1.230 121.558 120.570 -0.404 0.000 2.533 100 I HA 0.288 4.465 4.170 0.013 0.000 0.290 100 I C -0.484 175.555 176.117 -0.129 0.000 1.056 100 I CA -0.630 60.590 61.300 -0.132 0.000 1.057 100 I CB 2.260 40.193 38.000 -0.112 0.000 1.240 100 I HN 0.360 nan 8.210 nan 0.000 0.423 101 C N 6.008 125.279 119.300 -0.048 0.000 2.634 101 C HA 0.771 5.239 4.460 0.013 0.000 0.313 101 C C -0.355 174.457 174.990 -0.296 0.000 1.198 101 C CA -0.594 58.312 59.018 -0.185 0.000 1.605 101 C CB 1.515 29.117 27.740 -0.229 0.000 2.196 101 C HN 0.639 nan 8.230 nan 0.000 0.486 102 I N 0.286 120.645 120.570 -0.351 0.000 2.689 102 I HA 0.996 5.174 4.170 0.013 0.000 0.299 102 I C -0.285 175.625 176.117 -0.345 0.000 1.059 102 I CA -0.690 60.447 61.300 -0.271 0.000 1.055 102 I CB 1.557 39.470 38.000 -0.145 0.000 1.243 102 I HN 0.825 nan 8.210 nan 0.000 0.425 103 A N 4.565 127.260 122.820 -0.210 0.000 2.587 103 A HA 1.022 5.349 4.320 0.013 0.000 0.293 103 A C -0.982 176.557 177.584 -0.076 0.000 1.087 103 A CA -0.939 51.027 52.037 -0.117 0.000 0.692 103 A CB 1.765 20.779 19.000 0.024 0.000 1.291 103 A HN 0.987 nan 8.150 nan 0.000 0.407 104 R N 0.493 120.804 120.500 -0.314 0.000 2.680 104 R HA 0.759 5.106 4.340 0.013 0.000 0.269 104 R C -1.697 174.043 176.300 -0.934 0.000 1.026 104 R CA -0.903 54.829 56.100 -0.613 0.000 0.889 104 R CB 1.517 31.636 30.300 -0.302 0.000 1.241 104 R HN 0.546 nan 8.270 nan 0.000 0.463 105 N N 0.707 118.622 118.700 -1.308 0.000 2.397 105 N HA 0.235 4.982 4.740 0.013 0.000 0.291 105 N C -1.833 173.272 175.510 -0.675 0.000 1.065 105 N CA -0.553 51.897 53.050 -1.001 0.000 0.884 105 N CB 2.155 39.873 38.487 -1.283 0.000 1.551 105 N HN 0.659 nan 8.380 nan 0.000 0.487 106 D N 3.571 123.757 120.400 -0.356 0.000 2.373 106 D HA 0.377 5.025 4.640 0.013 0.000 0.227 106 D C 0.034 176.250 176.300 -0.141 0.000 1.091 106 D CA -0.046 53.817 54.000 -0.228 0.000 0.840 106 D CB 1.442 42.164 40.800 -0.129 0.000 1.060 106 D HN 0.467 nan 8.370 nan 0.000 0.502 107 I N 2.064 122.533 120.570 -0.169 0.000 2.354 107 I HA 0.220 4.398 4.170 0.013 0.000 0.292 107 I C 0.766 177.000 176.117 0.195 0.000 0.989 107 I CA -0.401 60.913 61.300 0.022 0.000 1.188 107 I CB 1.654 39.624 38.000 -0.050 0.000 1.342 107 I HN 0.231 nan 8.210 nan 0.000 0.457 108 T N 3.236 118.006 114.554 0.360 0.000 2.888 108 T HA 0.725 5.082 4.350 0.013 0.000 0.288 108 T C -0.557 174.516 174.700 0.623 0.000 1.063 108 T CA -0.934 61.411 62.100 0.410 0.000 1.010 108 T CB 2.512 71.515 68.868 0.226 0.000 1.214 108 T HN 0.553 nan 8.240 nan 0.000 0.533 109 M N 1.061 120.971 119.600 0.518 0.000 2.386 109 M HA 0.518 5.005 4.480 0.013 0.000 0.293 109 M C -1.960 174.489 176.300 0.249 0.000 1.120 109 M CA -0.443 55.093 55.300 0.394 0.000 0.909 109 M CB 2.084 34.888 32.600 0.339 0.000 1.661 109 M HN 0.691 nan 8.290 nan 0.000 0.452 110 E N 3.230 123.570 120.200 0.234 0.000 2.302 110 E HA 0.500 4.857 4.350 0.013 0.000 0.263 110 E C 0.125 176.793 176.600 0.113 0.000 0.897 110 E CA 0.394 56.888 56.400 0.156 0.000 0.809 110 E CB 1.715 31.492 29.700 0.129 0.000 1.270 110 E HN 1.019 nan 8.360 nan 0.000 0.410 111 G N 4.552 113.378 108.800 0.043 0.000 2.561 111 G HA2 -0.335 3.632 3.960 0.013 0.000 0.289 111 G HA3 -0.335 3.632 3.960 0.013 0.000 0.289 111 G C 0.176 175.037 174.900 -0.065 0.000 1.169 111 G CA 0.523 45.627 45.100 0.006 0.000 0.980 111 G HN 0.607 nan 8.290 nan 0.000 0.550 112 D N 0.663 121.017 120.400 -0.076 0.000 2.491 112 D HA 0.381 5.028 4.640 0.013 0.000 0.228 112 D C 0.516 176.680 176.300 -0.226 0.000 1.183 112 D CA 0.693 54.600 54.000 -0.156 0.000 0.827 112 D CB -0.024 40.730 40.800 -0.078 0.000 0.989 112 D HN 0.472 nan 8.370 nan 0.000 0.494 113 T N 0.422 114.847 114.554 -0.214 0.000 2.824 113 T HA 0.420 4.778 4.350 0.013 0.000 0.282 113 T C -0.692 173.833 174.700 -0.291 0.000 0.993 113 T CA -0.549 61.399 62.100 -0.254 0.000 0.967 113 T CB 1.015 69.751 68.868 -0.220 0.000 0.960 113 T HN -0.121 nan 8.240 nan 0.000 0.441 114 F N 2.316 122.195 119.950 -0.119 0.000 2.408 114 F HA 0.514 5.047 4.527 0.010 0.000 0.344 114 F C -0.215 175.487 175.800 -0.162 0.000 1.112 114 F CA -0.991 57.003 58.000 -0.009 0.000 1.096 114 F CB 0.730 39.776 39.000 0.077 0.000 1.129 114 F HN 0.487 nan 8.300 nan 0.000 0.486 115 Y N 2.257 122.750 120.300 0.321 0.000 2.352 115 Y HA 0.381 4.939 4.550 0.014 0.000 0.339 115 Y C 0.048 176.056 175.900 0.180 0.000 0.992 115 Y CA -0.897 57.326 58.100 0.206 0.000 1.100 115 Y CB 1.205 39.751 38.460 0.144 0.000 1.192 115 Y HN 0.458 nan 8.280 nan 0.000 0.458 116 N N 3.539 122.385 118.700 0.243 0.000 2.399 116 N HA 0.184 4.932 4.740 0.013 0.000 0.280 116 N C -1.203 174.373 175.510 0.110 0.000 1.008 116 N CA -0.806 52.334 53.050 0.151 0.000 0.894 116 N CB 2.330 40.910 38.487 0.154 0.000 1.273 116 N HN 0.520 nan 8.380 nan 0.000 0.486 117 K N 3.036 123.458 120.400 0.036 0.000 2.299 117 K HA 0.313 4.641 4.320 0.013 0.000 0.268 117 K C -1.104 175.458 176.600 -0.064 0.000 1.075 117 K CA -0.389 55.904 56.287 0.011 0.000 0.936 117 K CB 0.554 33.052 32.500 -0.004 0.000 1.228 117 K HN 0.223 nan 8.250 nan 0.000 0.454 118 V N 4.466 124.365 119.914 -0.024 0.000 2.547 118 V HA 0.545 4.673 4.120 0.013 0.000 0.299 118 V C -0.123 175.943 176.094 -0.047 0.000 1.040 118 V CA -0.935 61.320 62.300 -0.075 0.000 0.913 118 V CB 1.640 33.464 31.823 0.002 0.000 0.992 118 V HN 0.682 nan 8.190 nan 0.000 0.449 119 R N 2.777 123.227 120.500 -0.083 0.000 2.628 119 R HA 0.582 4.930 4.340 0.013 0.000 0.288 119 R C -1.707 174.564 176.300 -0.047 0.000 0.980 119 R CA -0.556 55.500 56.100 -0.074 0.000 0.891 119 R CB 2.369 32.659 30.300 -0.017 0.000 1.188 119 R HN 0.656 nan 8.270 nan 0.000 0.450 120 F N 2.961 122.694 119.950 -0.362 0.000 2.585 120 F HA 0.430 4.965 4.527 0.012 0.000 0.319 120 F C -0.991 174.523 175.800 -0.476 0.000 1.165 120 F CA -0.452 57.404 58.000 -0.241 0.000 0.949 120 F CB 1.220 40.193 39.000 -0.045 0.000 1.218 120 F HN 0.413 nan 8.300 nan 0.000 0.453 121 H N 3.476 122.470 119.070 -0.126 0.000 2.679 121 H HA 0.691 5.255 4.556 0.013 0.000 0.360 121 H C -0.409 174.864 175.328 -0.092 0.000 1.105 121 H CA -0.987 55.051 56.048 -0.016 0.000 1.196 121 H CB 2.063 31.789 29.762 -0.061 0.000 1.636 121 H HN 0.855 nan 8.280 nan 0.000 0.531 122 G N 1.024 109.936 108.800 0.187 0.000 2.638 122 G HA2 0.563 4.531 3.960 0.013 0.000 0.302 122 G HA3 0.563 4.531 3.960 0.013 0.000 0.302 122 G C -0.705 174.261 174.900 0.109 0.000 1.365 122 G CA -0.579 44.614 45.100 0.154 0.000 0.987 122 G HN 0.522 nan 8.290 nan 0.000 0.495 123 V N -1.006 118.873 119.914 -0.058 0.000 3.181 123 V HA 0.715 4.843 4.120 0.013 0.000 0.308 123 V C 0.234 176.202 176.094 -0.209 0.000 1.214 123 V CA -1.152 61.112 62.300 -0.060 0.000 1.053 123 V CB 1.785 33.583 31.823 -0.043 0.000 1.069 123 V HN 0.785 nan 8.190 nan 0.000 0.441 124 N N -0.775 117.872 118.700 -0.089 0.000 2.714 124 N HA -0.196 4.551 4.740 0.013 0.000 0.250 124 N C -0.734 174.714 175.510 -0.103 0.000 1.117 124 N CA 1.145 54.143 53.050 -0.086 0.000 0.719 124 N CB -1.553 36.875 38.487 -0.098 0.000 1.081 124 N HN 0.723 nan 8.380 nan 0.000 0.557 125 F N 1.157 121.113 119.950 0.010 0.000 2.472 125 F HA 0.270 4.805 4.527 0.012 0.000 0.364 125 F C -1.343 174.452 175.800 -0.009 0.000 1.090 125 F CA -1.918 56.074 58.000 -0.013 0.000 1.188 125 F CB 0.361 39.324 39.000 -0.062 0.000 1.105 125 F HN -0.135 nan 8.300 nan 0.000 0.536 126 P HA 0.063 nan 4.420 nan 0.000 0.268 126 P C 0.136 177.478 177.300 0.070 0.000 1.204 126 P CA 0.131 63.290 63.100 0.098 0.000 0.768 126 P CB 0.929 32.673 31.700 0.074 0.000 0.842 127 A N 3.808 126.657 122.820 0.048 0.000 1.986 127 A HA -0.203 4.124 4.320 0.013 0.000 0.220 127 A C 1.383 178.962 177.584 -0.007 0.000 1.171 127 A CA 1.644 53.695 52.037 0.024 0.000 0.640 127 A CB -0.727 18.287 19.000 0.022 0.000 0.811 127 A HN 0.554 nan 8.150 nan 0.000 0.451 128 N N -0.116 118.577 118.700 -0.011 0.000 2.251 128 N HA 0.143 4.890 4.740 0.013 0.000 0.217 128 N C 0.649 176.120 175.510 -0.065 0.000 1.124 128 N CA 0.639 53.668 53.050 -0.035 0.000 0.843 128 N CB 0.357 38.831 38.487 -0.023 0.000 1.024 128 N HN 0.398 nan 8.380 nan 0.000 0.501 129 G N 1.670 110.427 108.800 -0.071 0.000 2.599 129 G HA2 0.179 4.146 3.960 0.013 0.000 0.264 129 G HA3 0.179 4.146 3.960 0.013 0.000 0.264 129 G C -1.164 173.590 174.900 -0.244 0.000 1.200 129 G CA -0.867 44.146 45.100 -0.145 0.000 0.896 129 G HN -0.061 nan 8.290 nan 0.000 0.536 130 P HA -0.094 nan 4.420 nan 0.000 0.222 130 P C 1.815 178.894 177.300 -0.369 0.000 1.147 130 P CA 0.579 63.438 63.100 -0.400 0.000 0.790 130 P CB 0.207 31.581 31.700 -0.543 0.000 0.780 131 V N 0.088 119.743 119.914 -0.432 0.000 2.283 131 V HA -0.178 3.950 4.120 0.013 0.000 0.243 131 V C 2.662 178.552 176.094 -0.339 0.000 1.039 131 V CA 1.693 63.712 62.300 -0.469 0.000 1.016 131 V CB -1.057 30.214 31.823 -0.919 0.000 0.650 131 V HN 0.019 nan 8.190 nan 0.000 0.449 132 M N -0.561 118.876 119.600 -0.272 0.000 2.394 132 M HA -0.033 4.455 4.480 0.013 0.000 0.264 132 M C 1.871 178.093 176.300 -0.132 0.000 1.073 132 M CA 1.219 56.430 55.300 -0.150 0.000 1.111 132 M CB -0.943 31.613 32.600 -0.074 0.000 1.401 132 M HN 0.336 nan 8.290 nan 0.000 0.448 133 Q N 0.605 120.314 119.800 -0.152 0.000 2.360 133 Q HA 0.098 4.446 4.340 0.013 0.000 0.202 133 Q C -0.084 175.829 176.000 -0.146 0.000 0.915 133 Q CA 0.049 55.774 55.803 -0.130 0.000 0.943 133 Q CB 0.175 28.841 28.738 -0.119 0.000 1.064 133 Q HN 0.463 nan 8.270 nan 0.000 0.511 134 K N 0.805 121.094 120.400 -0.184 0.000 3.257 134 K HA -0.196 4.131 4.320 0.013 0.000 0.270 134 K C 0.045 176.541 176.600 -0.172 0.000 0.984 134 K CA 0.499 56.664 56.287 -0.203 0.000 0.739 134 K CB -0.944 31.438 32.500 -0.198 0.000 1.351 134 K HN 0.174 nan 8.250 nan 0.000 0.463 135 K N 0.292 120.584 120.400 -0.181 0.000 2.455 135 K HA 0.015 4.342 4.320 0.013 0.000 0.206 135 K C 0.596 177.104 176.600 -0.153 0.000 1.027 135 K CA 0.267 56.464 56.287 -0.150 0.000 1.113 135 K CB 0.744 33.157 32.500 -0.145 0.000 0.850 135 K HN 0.450 nan 8.250 nan 0.000 0.503 136 T N -2.048 112.400 114.554 -0.176 0.000 2.913 136 T HA 0.332 4.690 4.350 0.013 0.000 0.287 136 T C 1.095 175.720 174.700 -0.126 0.000 1.008 136 T CA -0.645 61.354 62.100 -0.168 0.000 1.067 136 T CB 1.242 69.982 68.868 -0.214 0.000 0.996 136 T HN -0.025 nan 8.240 nan 0.000 0.513 137 L N 0.716 121.877 121.223 -0.103 0.000 2.445 137 L HA 0.407 4.755 4.340 0.013 0.000 0.207 137 L C 0.789 177.652 176.870 -0.012 0.000 1.053 137 L CA 0.007 54.822 54.840 -0.042 0.000 0.841 137 L CB -0.037 42.002 42.059 -0.033 0.000 1.074 137 L HN 0.897 nan 8.230 nan 0.000 0.479 138 K N -2.095 118.277 120.400 -0.048 0.000 2.931 138 K HA 0.177 4.504 4.320 0.013 0.000 0.292 138 K C -2.153 174.441 176.600 -0.011 0.000 1.077 138 K CA -0.864 55.433 56.287 0.016 0.000 0.829 138 K CB 0.169 32.738 32.500 0.115 0.000 1.488 138 K HN -0.206 nan 8.250 nan 0.000 0.358 139 W N 1.644 123.023 121.300 0.132 0.000 2.316 139 W HA 0.320 4.987 4.660 0.012 0.000 0.321 139 W C 0.324 176.905 176.519 0.102 0.000 1.203 139 W CA -0.175 57.238 57.345 0.112 0.000 1.214 139 W CB 1.028 30.536 29.460 0.081 0.000 1.169 139 W HN 0.332 nan 8.180 nan 0.000 0.561 140 E N 2.494 122.911 120.200 0.361 0.000 2.345 140 E HA 0.239 4.596 4.350 0.013 0.000 0.259 140 E C -1.957 174.755 176.600 0.186 0.000 1.117 140 E CA -1.656 54.887 56.400 0.238 0.000 0.913 140 E CB -0.117 29.699 29.700 0.193 0.000 1.057 140 E HN 0.026 nan 8.360 nan 0.000 0.432 141 P HA 0.021 nan 4.420 nan 0.000 0.271 141 P C -0.601 176.734 177.300 0.059 0.000 1.233 141 P CA 0.141 63.300 63.100 0.099 0.000 0.789 141 P CB 0.611 32.360 31.700 0.082 0.000 0.951 142 S N -1.280 114.449 115.700 0.049 0.000 2.671 142 S HA 0.709 5.187 4.470 0.013 0.000 0.277 142 S C -1.226 173.414 174.600 0.066 0.000 1.165 142 S CA -0.647 57.564 58.200 0.018 0.000 0.822 142 S CB 1.258 64.409 63.200 -0.083 0.000 1.150 142 S HN 0.239 nan 8.310 nan 0.000 0.479 143 T N 1.312 115.903 114.554 0.061 0.000 2.906 143 T HA 0.449 4.807 4.350 0.013 0.000 0.302 143 T C -1.023 173.745 174.700 0.113 0.000 1.002 143 T CA -0.427 61.740 62.100 0.111 0.000 0.988 143 T CB 1.190 70.129 68.868 0.118 0.000 0.972 143 T HN 0.714 nan 8.240 nan 0.000 0.447 144 E N 2.685 122.963 120.200 0.130 0.000 2.259 144 E HA 0.311 4.669 4.350 0.013 0.000 0.281 144 E C -0.725 175.871 176.600 -0.007 0.000 1.027 144 E CA -0.770 55.674 56.400 0.074 0.000 0.838 144 E CB 0.511 30.296 29.700 0.141 0.000 1.066 144 E HN 0.136 nan 8.360 nan 0.000 0.401 145 K N 4.443 124.817 120.400 -0.042 0.000 2.253 145 K HA 0.283 4.611 4.320 0.013 0.000 0.277 145 K C -0.495 175.892 176.600 -0.355 0.000 1.053 145 K CA -0.162 55.971 56.287 -0.257 0.000 0.892 145 K CB 0.939 33.390 32.500 -0.081 0.000 1.102 145 K HN 0.494 nan 8.250 nan 0.000 0.469 146 M N 4.728 123.893 119.600 -0.724 0.000 2.209 146 M HA 0.363 4.850 4.480 0.013 0.000 0.355 146 M C -0.584 175.355 176.300 -0.601 0.000 1.171 146 M CA -0.673 54.240 55.300 -0.646 0.000 1.069 146 M CB 0.495 32.490 32.600 -1.009 0.000 1.622 146 M HN 0.669 nan 8.290 nan 0.000 0.459 147 Y N -0.194 119.841 120.300 -0.442 0.000 2.750 147 Y HA 0.762 5.319 4.550 0.012 0.000 0.335 147 Y C -1.607 174.219 175.900 -0.124 0.000 1.252 147 Y CA -1.438 56.513 58.100 -0.249 0.000 1.064 147 Y CB 0.768 39.160 38.460 -0.113 0.000 1.321 147 Y HN 0.228 nan 8.280 nan 0.000 0.451 148 V N 2.480 122.383 119.914 -0.018 0.000 2.435 148 V HA 0.590 4.717 4.120 0.013 0.000 0.290 148 V C -0.507 175.578 176.094 -0.015 0.000 1.030 148 V CA -0.697 61.535 62.300 -0.114 0.000 0.881 148 V CB 1.392 33.181 31.823 -0.056 0.000 0.983 148 V HN 0.759 nan 8.190 nan 0.000 0.445 149 R N 3.692 124.124 120.500 -0.114 0.000 2.451 149 R HA 0.343 4.691 4.340 0.013 0.000 0.307 149 R C -0.496 175.785 176.300 -0.031 0.000 0.965 149 R CA -0.376 55.717 56.100 -0.012 0.000 0.865 149 R CB 0.712 30.998 30.300 -0.023 0.000 1.174 149 R HN 0.790 nan 8.270 nan 0.000 0.455 150 D N 3.450 123.849 120.400 -0.001 0.000 2.699 150 D HA -0.168 4.480 4.640 0.013 0.000 0.239 150 D C 0.690 176.976 176.300 -0.022 0.000 1.136 150 D CA 2.084 56.079 54.000 -0.008 0.000 0.668 150 D CB -0.997 39.797 40.800 -0.009 0.000 1.060 150 D HN 1.076 nan 8.370 nan 0.000 0.429 151 G N -1.879 106.905 108.800 -0.027 0.000 2.189 151 G HA2 -0.274 3.693 3.960 0.013 0.000 0.267 151 G HA3 -0.274 3.693 3.960 0.013 0.000 0.267 151 G C 0.363 175.225 174.900 -0.064 0.000 0.975 151 G CA 0.499 45.577 45.100 -0.036 0.000 0.644 151 G HN 0.933 nan 8.290 nan 0.000 0.537 152 V N 1.200 121.061 119.914 -0.089 0.000 2.495 152 V HA 0.628 4.756 4.120 0.013 0.000 0.298 152 V C 0.464 176.438 176.094 -0.200 0.000 1.031 152 V CA -0.955 61.274 62.300 -0.118 0.000 0.871 152 V CB 1.735 33.515 31.823 -0.071 0.000 0.988 152 V HN 0.459 nan 8.190 nan 0.000 0.432 153 L N 5.442 126.496 121.223 -0.281 0.000 2.513 153 L HA 0.375 4.722 4.340 0.013 0.000 0.272 153 L C 0.238 177.020 176.870 -0.146 0.000 1.187 153 L CA 1.450 56.101 54.840 -0.316 0.000 0.895 153 L CB 0.458 42.182 42.059 -0.558 0.000 1.147 153 L HN 0.829 nan 8.230 nan 0.000 0.483 154 T N 3.990 118.355 114.554 -0.315 0.000 2.893 154 T HA 0.735 5.093 4.350 0.013 0.000 0.293 154 T C -0.164 174.356 174.700 -0.301 0.000 1.027 154 T CA -0.286 61.604 62.100 -0.351 0.000 0.988 154 T CB 1.664 70.143 68.868 -0.648 0.000 1.043 154 T HN 0.852 nan 8.240 nan 0.000 0.461 155 G N 1.575 110.342 108.800 -0.056 0.000 2.557 155 G HA2 0.592 4.560 3.960 0.013 0.000 0.310 155 G HA3 0.592 4.560 3.960 0.013 0.000 0.310 155 G C -1.429 173.491 174.900 0.034 0.000 1.328 155 G CA -0.562 44.560 45.100 0.037 0.000 0.945 155 G HN 0.529 nan 8.290 nan 0.000 0.494 156 D N 1.280 121.736 120.400 0.094 0.000 2.256 156 D HA 0.621 5.269 4.640 0.013 0.000 0.246 156 D C -0.042 176.293 176.300 0.059 0.000 1.042 156 D CA 0.049 54.112 54.000 0.105 0.000 0.841 156 D CB 2.319 43.229 40.800 0.183 0.000 1.223 156 D HN 0.292 nan 8.370 nan 0.000 0.470 157 I N 0.366 120.954 120.570 0.030 0.000 2.656 157 I HA 0.194 4.372 4.170 0.013 0.000 0.292 157 I C -0.184 175.875 176.117 -0.096 0.000 1.144 157 I CA -0.767 60.497 61.300 -0.059 0.000 1.038 157 I CB 2.468 40.339 38.000 -0.216 0.000 1.244 157 I HN -0.004 nan 8.210 nan 0.000 0.420 158 T N 6.450 120.954 114.554 -0.084 0.000 2.875 158 T HA 0.416 4.773 4.350 0.013 0.000 0.307 158 T C 0.127 174.750 174.700 -0.127 0.000 1.013 158 T CA -0.342 61.714 62.100 -0.074 0.000 0.970 158 T CB -0.142 68.709 68.868 -0.029 0.000 0.986 158 T HN 0.248 nan 8.240 nan 0.000 0.536 159 M N 2.413 121.896 119.600 -0.195 0.000 2.471 159 M HA 0.785 5.273 4.480 0.013 0.000 0.309 159 M C 0.014 176.361 176.300 0.078 0.000 1.186 159 M CA -0.873 54.316 55.300 -0.185 0.000 1.008 159 M CB 1.569 33.804 32.600 -0.607 0.000 1.551 159 M HN 0.533 nan 8.290 nan 0.000 0.477 160 A N 2.227 125.205 122.820 0.263 0.000 2.517 160 A HA 0.746 5.074 4.320 0.013 0.000 0.297 160 A C -1.575 176.206 177.584 0.328 0.000 1.050 160 A CA -0.670 51.532 52.037 0.276 0.000 0.694 160 A CB 1.363 20.470 19.000 0.179 0.000 1.277 160 A HN 0.784 nan 8.150 nan 0.000 0.400 161 L N 2.351 123.657 121.223 0.138 0.000 2.282 161 L HA 0.453 4.801 4.340 0.013 0.000 0.288 161 L C -0.294 176.590 176.870 0.024 0.000 1.033 161 L CA -0.855 53.929 54.840 -0.092 0.000 0.807 161 L CB 1.537 43.419 42.059 -0.294 0.000 1.209 161 L HN 0.757 nan 8.230 nan 0.000 0.423 162 L N 5.100 126.295 121.223 -0.047 0.000 2.367 162 L HA 0.375 4.723 4.340 0.013 0.000 0.275 162 L C -0.598 176.150 176.870 -0.202 0.000 1.129 162 L CA 0.519 55.191 54.840 -0.279 0.000 0.839 162 L CB 0.451 42.421 42.059 -0.148 0.000 1.133 162 L HN 0.401 nan 8.230 nan 0.000 0.453 163 L N 2.783 123.867 121.223 -0.231 0.000 2.332 163 L HA 0.508 4.855 4.340 0.013 0.000 0.269 163 L C -0.071 176.725 176.870 -0.123 0.000 1.016 163 L CA -1.136 53.615 54.840 -0.148 0.000 0.809 163 L CB 1.459 43.444 42.059 -0.123 0.000 1.280 163 L HN 0.578 nan 8.230 nan 0.000 0.447 164 E N 0.614 120.757 120.200 -0.096 0.000 2.415 164 E HA 0.321 4.679 4.350 0.013 0.000 0.263 164 E C 0.723 177.284 176.600 -0.066 0.000 0.995 164 E CA 1.127 57.485 56.400 -0.069 0.000 0.915 164 E CB 0.534 30.198 29.700 -0.060 0.000 0.951 164 E HN 0.690 nan 8.360 nan 0.000 0.449 165 G N 4.415 113.185 108.800 -0.051 0.000 2.179 165 G HA2 -0.288 3.679 3.960 0.013 0.000 0.220 165 G HA3 -0.288 3.679 3.960 0.013 0.000 0.220 165 G C 0.588 175.465 174.900 -0.039 0.000 0.990 165 G CA 0.134 45.210 45.100 -0.039 0.000 0.646 165 G HN 0.648 nan 8.290 nan 0.000 0.517 166 N N -1.675 116.989 118.700 -0.061 0.000 2.967 166 N HA -0.196 4.552 4.740 0.013 0.000 0.212 166 N C 0.985 176.442 175.510 -0.089 0.000 0.884 166 N CA 1.892 54.905 53.050 -0.061 0.000 1.030 166 N CB -1.488 36.995 38.487 -0.008 0.000 1.018 166 N HN 1.875 nan 8.380 nan 0.000 0.596 167 A N 0.285 123.055 122.820 -0.084 0.000 2.259 167 A HA 0.603 4.930 4.320 0.013 0.000 0.278 167 A C -0.035 177.443 177.584 -0.177 0.000 1.107 167 A CA 0.158 52.176 52.037 -0.031 0.000 0.828 167 A CB 0.349 19.358 19.000 0.016 0.000 1.111 167 A HN 0.338 nan 8.150 nan 0.000 0.498 168 H N -2.018 117.098 119.070 0.076 0.000 2.679 168 H HA 0.540 5.103 4.556 0.012 0.000 0.367 168 H C -1.650 173.790 175.328 0.187 0.000 1.162 168 H CA 0.012 56.125 56.048 0.108 0.000 1.181 168 H CB 1.563 31.378 29.762 0.088 0.000 1.693 168 H HN 0.593 nan 8.280 nan 0.000 0.538 169 Y N 2.201 122.592 120.300 0.153 0.000 2.338 169 Y HA 0.384 4.941 4.550 0.012 0.000 0.328 169 Y C -0.866 175.160 175.900 0.210 0.000 0.965 169 Y CA -1.068 57.121 58.100 0.148 0.000 1.208 169 Y CB 0.552 39.066 38.460 0.089 0.000 1.132 169 Y HN 0.504 nan 8.280 nan 0.000 0.469 170 R N 4.111 124.629 120.500 0.030 0.000 2.490 170 R HA 0.478 4.825 4.340 0.013 0.000 0.278 170 R C -1.023 175.179 176.300 -0.163 0.000 1.069 170 R CA -0.243 55.840 56.100 -0.029 0.000 1.080 170 R CB 1.143 31.456 30.300 0.023 0.000 1.030 170 R HN 0.789 nan 8.270 nan 0.000 0.491 171 C N 2.349 121.589 119.300 -0.101 0.000 2.608 171 C HA 0.352 4.819 4.460 0.013 0.000 0.325 171 C C -1.407 173.526 174.990 -0.094 0.000 1.147 171 C CA -0.716 58.165 59.018 -0.229 0.000 1.359 171 C CB 1.390 28.900 27.740 -0.383 0.000 1.912 171 C HN 0.695 nan 8.230 nan 0.000 0.466 172 D N 3.921 124.277 120.400 -0.073 0.000 2.233 172 D HA 0.507 5.155 4.640 0.013 0.000 0.240 172 D C -0.713 175.666 176.300 0.132 0.000 1.074 172 D CA 0.120 54.125 54.000 0.008 0.000 0.838 172 D CB 0.952 41.745 40.800 -0.013 0.000 1.124 172 D HN 0.350 nan 8.370 nan 0.000 0.475 173 F N 1.483 121.320 119.950 -0.188 0.000 2.421 173 F HA 0.448 4.983 4.527 0.012 0.000 0.337 173 F C 0.712 176.420 175.800 -0.153 0.000 1.105 173 F CA -0.909 56.966 58.000 -0.209 0.000 1.049 173 F CB 1.320 40.166 39.000 -0.257 0.000 1.139 173 F HN 0.096 nan 8.300 nan 0.000 0.479 174 R N 1.692 122.168 120.500 -0.041 0.000 2.502 174 R HA 0.574 4.922 4.340 0.013 0.000 0.298 174 R C -1.664 174.533 176.300 -0.171 0.000 1.018 174 R CA -0.259 55.801 56.100 -0.068 0.000 0.899 174 R CB 1.301 31.566 30.300 -0.058 0.000 1.181 174 R HN 0.700 nan 8.270 nan 0.000 0.444 175 T N 3.000 117.422 114.554 -0.220 0.000 2.829 175 T HA 0.375 4.733 4.350 0.013 0.000 0.280 175 T C -0.597 173.817 174.700 -0.476 0.000 0.999 175 T CA -0.630 61.220 62.100 -0.417 0.000 0.983 175 T CB 1.678 70.143 68.868 -0.672 0.000 0.968 175 T HN 0.643 nan 8.240 nan 0.000 0.446 176 T N 0.824 115.142 114.554 -0.393 0.000 2.797 176 T HA 0.661 5.019 4.350 0.013 0.000 0.279 176 T C -1.135 173.442 174.700 -0.204 0.000 0.991 176 T CA -0.773 61.178 62.100 -0.248 0.000 0.979 176 T CB 0.489 69.292 68.868 -0.109 0.000 0.943 176 T HN 0.449 nan 8.240 nan 0.000 0.444 177 Y N 1.290 121.678 120.300 0.148 0.000 2.335 177 Y HA 0.575 5.133 4.550 0.014 0.000 0.338 177 Y C 0.464 176.527 175.900 0.272 0.000 0.977 177 Y CA -1.070 57.235 58.100 0.343 0.000 1.114 177 Y CB 1.956 40.664 38.460 0.415 0.000 1.182 177 Y HN 0.517 nan 8.280 nan 0.000 0.463 178 K N 2.461 123.168 120.400 0.513 0.000 2.579 178 K HA 0.707 5.034 4.320 0.013 0.000 0.250 178 K C -0.756 176.058 176.600 0.357 0.000 0.952 178 K CA -0.802 55.705 56.287 0.368 0.000 0.857 178 K CB 2.055 34.672 32.500 0.195 0.000 1.123 178 K HN 0.754 nan 8.250 nan 0.000 0.433 179 A N 2.695 125.683 122.820 0.280 0.000 2.445 179 A HA 0.084 4.411 4.320 0.013 0.000 0.242 179 A C 0.792 178.388 177.584 0.021 0.000 1.075 179 A CA 0.032 52.077 52.037 0.013 0.000 0.777 179 A CB 0.333 19.132 19.000 -0.336 0.000 1.013 179 A HN 0.837 nan 8.150 nan 0.000 0.493 180 K N 0.689 121.073 120.400 -0.027 0.000 2.057 180 K HA -0.090 4.237 4.320 0.013 0.000 0.206 180 K C 0.844 177.423 176.600 -0.036 0.000 1.050 180 K CA 1.346 57.617 56.287 -0.027 0.000 0.935 180 K CB -0.029 32.443 32.500 -0.046 0.000 0.715 180 K HN 0.862 nan 8.250 nan 0.000 0.439 181 E N 2.293 122.452 120.200 -0.069 0.000 2.316 181 E HA 0.032 4.390 4.350 0.013 0.000 0.275 181 E C -0.954 175.615 176.600 -0.052 0.000 1.029 181 E CA -0.292 56.071 56.400 -0.061 0.000 0.871 181 E CB 0.697 30.350 29.700 -0.079 0.000 1.022 181 E HN -0.028 nan 8.360 nan 0.000 0.418 182 K N 2.402 122.785 120.400 -0.028 0.000 2.295 182 K HA 0.249 4.576 4.320 0.013 0.000 0.270 182 K C 0.744 177.332 176.600 -0.020 0.000 1.011 182 K CA 0.669 56.948 56.287 -0.013 0.000 0.953 182 K CB 0.940 33.436 32.500 -0.006 0.000 0.956 182 K HN 0.877 nan 8.250 nan 0.000 0.477 183 G N 0.494 109.291 108.800 -0.005 0.000 2.399 183 G HA2 -0.277 3.690 3.960 0.013 0.000 0.216 183 G HA3 -0.277 3.690 3.960 0.013 0.000 0.216 183 G C 0.062 174.956 174.900 -0.010 0.000 1.096 183 G CA -0.180 44.916 45.100 -0.008 0.000 0.650 183 G HN 0.454 nan 8.290 nan 0.000 0.512 184 V N 3.515 123.399 119.914 -0.050 0.000 2.886 184 V HA -0.003 4.125 4.120 0.013 0.000 0.294 184 V C 1.360 177.473 176.094 0.032 0.000 1.219 184 V CA 1.188 63.429 62.300 -0.097 0.000 1.334 184 V CB 0.594 32.208 31.823 -0.348 0.000 0.828 184 V HN 0.626 nan 8.190 nan 0.000 0.480 185 K N 5.650 126.055 120.400 0.008 0.000 2.447 185 K HA 0.125 4.452 4.320 0.013 0.000 0.281 185 K C -0.328 176.329 176.600 0.095 0.000 1.031 185 K CA -0.247 56.060 56.287 0.034 0.000 1.019 185 K CB 0.236 32.734 32.500 -0.004 0.000 0.918 185 K HN 0.581 nan 8.250 nan 0.000 0.476 186 L N 7.416 128.661 121.223 0.038 0.000 2.349 186 L HA 0.272 4.620 4.340 0.013 0.000 0.275 186 L C -1.541 175.292 176.870 -0.062 0.000 1.115 186 L CA -1.790 53.011 54.840 -0.064 0.000 0.820 186 L CB 0.977 42.972 42.059 -0.107 0.000 1.135 186 L HN 0.636 nan 8.230 nan 0.000 0.445 187 P HA 0.206 nan 4.420 nan 0.000 0.278 187 P C -0.285 177.026 177.300 0.020 0.000 1.266 187 P CA -0.370 62.703 63.100 -0.046 0.000 0.807 187 P CB 1.019 32.684 31.700 -0.059 0.000 1.094 188 G N -0.742 108.096 108.800 0.064 0.000 2.543 188 G HA2 0.231 4.199 3.960 0.013 0.000 0.290 188 G HA3 0.231 4.199 3.960 0.013 0.000 0.290 188 G C -1.119 173.902 174.900 0.202 0.000 1.310 188 G CA -0.666 44.503 45.100 0.115 0.000 1.025 188 G HN 0.472 nan 8.290 nan 0.000 0.502 189 Y N 2.113 122.442 120.300 0.049 0.000 2.721 189 Y HA 0.254 4.812 4.550 0.013 0.000 0.329 189 Y C 1.098 176.947 175.900 -0.084 0.000 1.211 189 Y CA 0.800 58.875 58.100 -0.042 0.000 1.512 189 Y CB 0.035 38.441 38.460 -0.090 0.000 1.249 189 Y HN 0.710 nan 8.280 nan 0.000 0.549 190 H N 3.175 121.901 119.070 -0.574 0.000 2.950 190 H HA 0.475 5.039 4.556 0.013 0.000 0.272 190 H C -1.966 172.728 175.328 -1.057 0.000 1.495 190 H CA -1.227 54.459 56.048 -0.603 0.000 1.183 190 H CB 0.785 30.411 29.762 -0.228 0.000 1.867 190 H HN 0.476 nan 8.280 nan 0.000 0.597 191 F N -0.727 119.041 119.950 -0.303 0.000 2.603 191 F HA 0.609 5.143 4.527 0.011 0.000 0.317 191 F C -0.510 175.009 175.800 -0.468 0.000 1.066 191 F CA -1.038 56.666 58.000 -0.493 0.000 0.941 191 F CB 2.452 41.030 39.000 -0.704 0.000 1.291 191 F HN 0.307 nan 8.300 nan 0.000 0.472 192 V N 1.509 121.329 119.914 -0.157 0.000 2.532 192 V HA 0.277 4.405 4.120 0.013 0.000 0.294 192 V C -1.170 174.799 176.094 -0.208 0.000 1.036 192 V CA -0.861 61.303 62.300 -0.227 0.000 0.876 192 V CB 1.478 33.137 31.823 -0.273 0.000 1.012 192 V HN 0.610 nan 8.190 nan 0.000 0.432 193 D N 3.296 123.622 120.400 -0.124 0.000 2.341 193 D HA 0.433 5.080 4.640 0.013 0.000 0.245 193 D C -0.187 175.934 176.300 -0.298 0.000 1.106 193 D CA 0.212 54.160 54.000 -0.087 0.000 0.905 193 D CB 0.733 41.515 40.800 -0.030 0.000 1.202 193 D HN 0.508 nan 8.370 nan 0.000 0.426 194 H N -0.195 118.836 119.070 -0.065 0.000 2.865 194 H HA 0.506 5.070 4.556 0.013 0.000 0.372 194 H C -0.888 174.415 175.328 -0.042 0.000 1.173 194 H CA -0.666 55.336 56.048 -0.078 0.000 1.147 194 H CB 2.264 31.966 29.762 -0.099 0.000 1.805 194 H HN 0.332 nan 8.280 nan 0.000 0.553 195 C N 3.898 123.279 119.300 0.134 0.000 2.887 195 C HA 0.449 4.917 4.460 0.013 0.000 0.379 195 C C -0.821 174.253 174.990 0.141 0.000 1.064 195 C CA -0.494 58.608 59.018 0.139 0.000 1.282 195 C CB -0.847 26.988 27.740 0.158 0.000 1.749 195 C HN 0.752 nan 8.230 nan 0.000 0.489 196 I N 5.274 125.936 120.570 0.154 0.000 2.474 196 I HA 0.699 4.877 4.170 0.013 0.000 0.294 196 I C -0.732 175.541 176.117 0.260 0.000 1.005 196 I CA 0.063 61.463 61.300 0.167 0.000 1.113 196 I CB 1.536 39.610 38.000 0.124 0.000 1.289 196 I HN 0.762 nan 8.210 nan 0.000 0.436 197 E N 7.072 127.443 120.200 0.285 0.000 2.331 197 E HA 0.434 4.791 4.350 0.013 0.000 0.275 197 E C -1.248 175.518 176.600 0.277 0.000 0.895 197 E CA -0.735 55.837 56.400 0.287 0.000 0.753 197 E CB 2.818 32.681 29.700 0.272 0.000 1.216 197 E HN 0.470 nan 8.360 nan 0.000 0.434 198 I N 3.601 124.324 120.570 0.255 0.000 2.337 198 I HA 0.062 4.240 4.170 0.013 0.000 0.291 198 I C 1.078 177.294 176.117 0.166 0.000 1.046 198 I CA -0.072 61.364 61.300 0.227 0.000 1.324 198 I CB 0.535 38.690 38.000 0.258 0.000 1.409 198 I HN 0.533 nan 8.210 nan 0.000 0.494 199 L N 4.995 126.289 121.223 0.118 0.000 2.179 199 L HA -0.013 4.335 4.340 0.013 0.000 0.208 199 L C 0.757 177.625 176.870 -0.004 0.000 1.096 199 L CA 0.696 55.566 54.840 0.050 0.000 0.779 199 L CB -0.410 41.659 42.059 0.016 0.000 0.922 199 L HN 0.748 nan 8.230 nan 0.000 0.443 200 S N -1.347 114.341 115.700 -0.020 0.000 2.587 200 S HA 0.587 5.064 4.470 0.013 0.000 0.269 200 S C -1.125 173.388 174.600 -0.145 0.000 1.154 200 S CA -0.963 57.153 58.200 -0.139 0.000 0.824 200 S CB 2.041 65.149 63.200 -0.153 0.000 1.118 200 S HN 0.392 nan 8.310 nan 0.000 0.462 201 H N -1.530 117.380 119.070 -0.267 0.000 3.037 201 H HA 0.715 5.279 4.556 0.012 0.000 0.336 201 H C -1.635 173.448 175.328 -0.408 0.000 1.323 201 H CA -0.725 55.073 56.048 -0.417 0.000 1.159 201 H CB 0.252 29.581 29.762 -0.721 0.000 1.882 201 H HN 0.663 nan 8.280 nan 0.000 0.535 202 D N 0.485 120.735 120.400 -0.251 0.000 2.466 202 D HA 0.200 4.848 4.640 0.013 0.000 0.262 202 D C 0.739 176.948 176.300 -0.152 0.000 1.177 202 D CA -0.777 53.100 54.000 -0.204 0.000 1.035 202 D CB 1.100 41.813 40.800 -0.144 0.000 1.105 202 D HN 0.695 nan 8.370 nan 0.000 0.551 203 K N -0.591 119.742 120.400 -0.110 0.000 2.023 203 K HA -0.207 4.120 4.320 0.013 0.000 0.227 203 K C 0.664 177.244 176.600 -0.034 0.000 1.054 203 K CA 2.273 58.523 56.287 -0.061 0.000 0.977 203 K CB -0.278 32.197 32.500 -0.043 0.000 0.733 203 K HN 0.503 nan 8.250 nan 0.000 0.451 204 D N -0.960 119.429 120.400 -0.017 0.000 2.427 204 D HA 0.054 4.701 4.640 0.013 0.000 0.224 204 D C -0.607 175.774 176.300 0.135 0.000 1.157 204 D CA -0.034 54.004 54.000 0.063 0.000 0.828 204 D CB 0.162 40.971 40.800 0.015 0.000 0.974 204 D HN 0.243 nan 8.370 nan 0.000 0.498 205 Y N 0.182 120.389 120.300 -0.156 0.000 3.825 205 Y HA -0.273 4.284 4.550 0.012 0.000 0.221 205 Y C 1.345 177.094 175.900 -0.252 0.000 1.195 205 Y CA -0.026 57.891 58.100 -0.306 0.000 1.699 205 Y CB -2.551 35.644 38.460 -0.441 0.000 1.531 205 Y HN 0.153 nan 8.280 nan 0.000 0.640 206 N N 0.510 119.178 118.700 -0.054 0.000 2.416 206 N HA -0.002 4.746 4.740 0.013 0.000 0.177 206 N C 0.254 175.730 175.510 -0.057 0.000 1.036 206 N CA 0.967 54.005 53.050 -0.021 0.000 0.901 206 N CB 0.212 38.693 38.487 -0.011 0.000 0.976 206 N HN 0.467 nan 8.380 nan 0.000 0.444 207 K N 0.674 121.002 120.400 -0.121 0.000 2.471 207 K HA 0.529 4.857 4.320 0.013 0.000 0.252 207 K C -1.268 175.210 176.600 -0.203 0.000 0.938 207 K CA -0.445 55.764 56.287 -0.130 0.000 0.796 207 K CB 3.106 35.546 32.500 -0.100 0.000 1.161 207 K HN -0.304 nan 8.250 nan 0.000 0.425 208 V N 2.498 122.285 119.914 -0.212 0.000 2.808 208 V HA 0.331 4.459 4.120 0.013 0.000 0.308 208 V C -0.875 175.148 176.094 -0.119 0.000 1.099 208 V CA -0.975 61.188 62.300 -0.227 0.000 0.920 208 V CB 2.165 33.699 31.823 -0.482 0.000 1.014 208 V HN 0.650 nan 8.190 nan 0.000 0.425 209 K N 3.735 124.097 120.400 -0.064 0.000 2.265 209 K HA 0.697 5.025 4.320 0.013 0.000 0.267 209 K C -1.487 175.144 176.600 0.052 0.000 0.994 209 K CA -0.522 55.755 56.287 -0.017 0.000 0.860 209 K CB 1.423 33.908 32.500 -0.025 0.000 1.099 209 K HN 0.518 nan 8.250 nan 0.000 0.448 210 L N 4.810 126.083 121.223 0.083 0.000 2.330 210 L HA 0.552 4.900 4.340 0.013 0.000 0.271 210 L C -1.623 175.375 176.870 0.213 0.000 1.013 210 L CA -0.627 54.313 54.840 0.167 0.000 0.816 210 L CB 1.414 43.586 42.059 0.188 0.000 1.287 210 L HN 0.687 nan 8.230 nan 0.000 0.435 211 Y N 2.388 122.743 120.300 0.091 0.000 2.513 211 Y HA 0.601 5.156 4.550 0.009 0.000 0.340 211 Y C -1.338 174.625 175.900 0.105 0.000 1.055 211 Y CA -0.671 57.470 58.100 0.068 0.000 1.020 211 Y CB 1.500 39.993 38.460 0.056 0.000 1.301 211 Y HN 0.717 nan 8.280 nan 0.000 0.453 212 E N 3.664 123.410 120.200 -0.757 0.000 2.331 212 E HA 0.259 4.616 4.350 0.013 0.000 0.275 212 E C -2.202 174.022 176.600 -0.627 0.000 0.895 212 E CA -0.759 55.348 56.400 -0.487 0.000 0.753 212 E CB 1.484 31.098 29.700 -0.144 0.000 1.216 212 E HN 0.772 nan 8.360 nan 0.000 0.434 213 H N 1.732 120.573 119.070 -0.381 0.000 2.589 213 H HA 0.773 5.339 4.556 0.016 0.000 0.351 213 H C -1.866 173.421 175.328 -0.068 0.000 1.074 213 H CA -0.319 55.620 56.048 -0.181 0.000 1.203 213 H CB 1.658 31.414 29.762 -0.009 0.000 1.558 213 H HN 0.557 nan 8.280 nan 0.000 0.522 214 A N 4.095 126.900 122.820 -0.026 0.000 2.520 214 A HA 0.662 4.990 4.320 0.013 0.000 0.298 214 A C -1.688 175.763 177.584 -0.222 0.000 1.051 214 A CA -0.497 51.392 52.037 -0.247 0.000 0.690 214 A CB 1.376 20.225 19.000 -0.251 0.000 1.281 214 A HN 0.446 nan 8.150 nan 0.000 0.402 215 V N 1.221 120.969 119.914 -0.277 0.000 2.668 215 V HA 0.692 4.820 4.120 0.013 0.000 0.304 215 V C 0.439 176.431 176.094 -0.169 0.000 1.071 215 V CA -0.312 61.884 62.300 -0.174 0.000 0.894 215 V CB 1.539 33.284 31.823 -0.131 0.000 1.008 215 V HN 1.525 nan 8.190 nan 0.000 0.425 216 A N 3.845 126.479 122.820 -0.311 0.000 2.322 216 A HA 0.892 5.220 4.320 0.013 0.000 0.269 216 A C -0.309 177.196 177.584 -0.131 0.000 1.094 216 A CA 0.160 51.941 52.037 -0.426 0.000 0.807 216 A CB 0.325 18.590 19.000 -1.223 0.000 1.047 216 A HN 1.520 nan 8.150 nan 0.000 0.487 217 H N -2.640 116.406 119.070 -0.041 0.000 2.967 217 H HA 0.564 5.127 4.556 0.012 0.000 0.318 217 H C -0.365 175.145 175.328 0.303 0.000 1.375 217 H CA -0.105 55.994 56.048 0.084 0.000 1.132 217 H CB 0.696 30.489 29.762 0.052 0.000 1.848 217 H HN 0.168 nan 8.280 nan 0.000 0.524 218 S N 0.250 116.236 115.700 0.477 0.000 2.572 218 S HA 0.461 4.939 4.470 0.013 0.000 0.228 218 S C 1.030 175.954 174.600 0.541 0.000 0.963 218 S CA 0.120 58.631 58.200 0.518 0.000 0.939 218 S CB -0.327 63.139 63.200 0.443 0.000 0.804 218 S HN 1.154 nan 8.310 nan 0.000 0.480 219 G N 1.710 110.816 108.800 0.510 0.000 2.698 219 G HA2 -0.238 3.730 3.960 0.013 0.000 0.233 219 G HA3 -0.238 3.730 3.960 0.013 0.000 0.233 219 G C -0.466 174.467 174.900 0.054 0.000 1.352 219 G CA -0.751 44.377 45.100 0.045 0.000 0.879 219 G HN 0.363 nan 8.290 nan 0.000 0.567 220 L N 2.003 123.209 121.223 -0.030 0.000 2.452 220 L HA 0.315 4.663 4.340 0.013 0.000 0.267 220 L C 0.138 177.026 176.870 0.031 0.000 1.188 220 L CA -0.823 54.010 54.840 -0.011 0.000 0.821 220 L CB 0.888 42.925 42.059 -0.036 0.000 1.102 220 L HN 0.688 nan 8.230 nan 0.000 0.470 221 P HA 0.049 nan 4.420 nan 0.000 0.234 221 P C -0.064 177.237 177.300 0.001 0.000 1.175 221 P CA 0.105 63.206 63.100 0.002 0.000 0.801 221 P CB 0.276 31.976 31.700 -0.000 0.000 0.891 222 D N 0.000 120.410 120.400 0.017 0.000 6.856 222 D HA 0.000 4.648 4.640 0.013 0.000 0.175 222 D CA 0.000 54.005 54.000 0.008 0.000 0.868 222 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683