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 2qbg_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA 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 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 I N 0.041 120.564 120.570 -0.078 0.000 3.210 2 I HA 0.987 5.157 4.170 0.000 0.000 0.316 2 I C 0.196 176.140 176.117 -0.290 0.000 1.067 2 I CA -0.558 60.630 61.300 -0.186 0.000 1.047 2 I CB 1.250 39.056 38.000 -0.324 0.000 1.352 2 I HN 0.726 nan 8.210 nan 0.000 0.565 3 G N 1.319 109.669 108.800 -0.749 0.000 2.788 3 G HA2 0.673 4.633 3.960 0.000 0.000 0.293 3 G HA3 0.673 4.633 3.960 0.000 0.000 0.293 3 G C -1.190 173.217 174.900 -0.821 0.000 1.305 3 G CA -0.687 44.135 45.100 -0.464 0.000 1.005 3 G HN 0.369 nan 8.290 nan 0.000 0.496 4 L N 0.061 121.184 121.223 -0.168 0.000 2.370 4 L HA 0.520 4.860 4.340 0.000 0.000 0.266 4 L C -0.098 176.806 176.870 0.057 0.000 1.002 4 L CA -0.961 53.813 54.840 -0.110 0.000 0.818 4 L CB 1.598 43.582 42.059 -0.125 0.000 1.325 4 L HN 0.241 nan 8.230 nan 0.000 0.418 5 V N 1.592 121.492 119.914 -0.023 0.000 2.465 5 V HA 0.805 4.925 4.120 0.000 0.000 0.279 5 V C 0.667 176.640 176.094 -0.202 0.000 1.045 5 V CA -0.168 61.984 62.300 -0.247 0.000 0.938 5 V CB 1.181 32.596 31.823 -0.680 0.000 0.986 5 V HN 0.977 nan 8.190 nan 0.000 0.467 6 G N 3.815 112.506 108.800 -0.181 0.000 3.022 6 G HA2 0.693 4.653 3.960 0.000 0.000 0.284 6 G HA3 0.693 4.653 3.960 0.000 0.000 0.284 6 G C -1.416 173.422 174.900 -0.102 0.000 1.375 6 G CA -0.759 44.277 45.100 -0.106 0.000 0.902 6 G HN 0.553 nan 8.290 nan 0.000 0.538 7 K N 0.191 120.558 120.400 -0.054 0.000 2.443 7 K HA 0.392 4.712 4.320 0.000 0.000 0.252 7 K C -0.355 176.233 176.600 -0.021 0.000 0.933 7 K CA -0.680 55.587 56.287 -0.033 0.000 0.792 7 K CB 2.174 34.664 32.500 -0.016 0.000 1.185 7 K HN 0.414 nan 8.250 nan 0.000 0.425 8 K N 1.915 122.306 120.400 -0.016 0.000 2.180 8 K HA 0.249 4.569 4.320 0.000 0.000 0.251 8 K C -0.023 176.573 176.600 -0.007 0.000 1.014 8 K CA 0.069 56.349 56.287 -0.013 0.000 0.913 8 K CB 1.079 33.572 32.500 -0.012 0.000 1.008 8 K HN 0.355 nan 8.250 nan 0.000 0.490 9 V N 0.914 120.824 119.914 -0.007 0.000 5.321 9 V HA -0.007 4.113 4.120 0.000 0.000 0.711 9 V C 0.674 176.765 176.094 -0.005 0.000 2.295 9 V CA 0.845 63.143 62.300 -0.003 0.000 3.324 9 V CB -0.825 30.997 31.823 -0.001 0.000 0.950 9 V HN 0.980 nan 8.190 nan 0.000 0.479 10 G N 0.994 109.789 108.800 -0.009 0.000 2.199 10 G HA2 0.299 4.259 3.960 0.000 0.000 0.364 10 G HA3 0.299 4.259 3.960 0.000 0.000 0.364 10 G C 0.461 175.354 174.900 -0.011 0.000 1.465 10 G CA 0.874 45.967 45.100 -0.011 0.000 1.049 10 G HN 0.877 nan 8.290 nan 0.000 0.522 11 M N -0.021 119.569 119.600 -0.017 0.000 3.991 11 M HA -0.100 4.380 4.480 0.000 0.000 0.158 11 M C -0.305 175.985 176.300 -0.017 0.000 1.521 11 M CA 0.542 55.831 55.300 -0.019 0.000 1.079 11 M CB -2.470 30.121 32.600 -0.014 0.000 1.342 11 M HN 0.845 nan 8.290 nan 0.000 0.258 12 T N 1.209 115.747 114.554 -0.026 0.000 2.630 12 T HA 0.880 5.230 4.350 0.000 0.000 0.300 12 T C -0.277 174.389 174.700 -0.057 0.000 1.261 12 T CA -1.222 60.864 62.100 -0.023 0.000 1.060 12 T CB 2.129 70.994 68.868 -0.005 0.000 1.670 12 T HN 0.663 nan 8.240 nan 0.000 0.473 13 R N -0.044 120.415 120.500 -0.069 0.000 2.836 13 R HA 0.870 5.210 4.340 0.000 0.000 0.269 13 R C -1.462 174.756 176.300 -0.136 0.000 1.010 13 R CA -1.098 54.896 56.100 -0.176 0.000 0.930 13 R CB 1.744 31.835 30.300 -0.348 0.000 1.218 13 R HN 0.679 nan 8.270 nan 0.000 0.473 14 I N 1.717 122.160 120.570 -0.212 0.000 2.603 14 I HA 0.309 4.479 4.170 0.000 0.000 0.276 14 I C -1.392 174.672 176.117 -0.089 0.000 1.133 14 I CA -0.904 60.358 61.300 -0.063 0.000 1.070 14 I CB 0.653 38.637 38.000 -0.027 0.000 1.215 14 I HN 0.526 nan 8.210 nan 0.000 0.487 15 F N 4.792 124.739 119.950 -0.004 0.000 2.602 15 F HA 0.144 4.671 4.527 0.000 0.000 0.385 15 F C 1.320 177.118 175.800 -0.004 0.000 1.063 15 F CA 0.501 58.499 58.000 -0.004 0.000 1.233 15 F CB 0.325 39.323 39.000 -0.003 0.000 1.067 15 F HN 0.322 nan 8.300 nan 0.000 0.564 16 T N 3.009 117.639 114.554 0.126 0.000 2.882 16 T HA 0.110 4.460 4.350 0.000 0.000 0.287 16 T C 1.127 175.878 174.700 0.085 0.000 1.014 16 T CA -0.687 61.459 62.100 0.077 0.000 1.049 16 T CB 1.028 69.916 68.868 0.034 0.000 1.001 16 T HN 0.501 nan 8.240 nan 0.000 0.525 17 E N 1.237 121.470 120.200 0.055 0.000 2.171 17 E HA -0.181 4.169 4.350 0.000 0.000 0.197 17 E C 1.653 178.277 176.600 0.040 0.000 0.997 17 E CA 1.609 58.035 56.400 0.043 0.000 0.810 17 E CB -0.361 29.355 29.700 0.028 0.000 0.738 17 E HN 0.806 nan 8.360 nan 0.000 0.467 18 D N -0.982 119.442 120.400 0.039 0.000 2.123 18 D HA 0.018 4.658 4.640 0.000 0.000 0.200 18 D C 1.284 177.612 176.300 0.047 0.000 0.976 18 D CA 1.165 55.185 54.000 0.034 0.000 0.831 18 D CB -0.200 40.615 40.800 0.024 0.000 0.974 18 D HN 0.252 nan 8.370 nan 0.000 0.469 19 G N -1.004 107.839 108.800 0.071 0.000 2.207 19 G HA2 -0.029 3.931 3.960 0.000 0.000 0.193 19 G HA3 -0.029 3.931 3.960 0.000 0.000 0.193 19 G C -0.463 174.502 174.900 0.107 0.000 1.050 19 G CA -0.139 45.023 45.100 0.104 0.000 0.780 19 G HN 0.298 nan 8.290 nan 0.000 0.504 20 V N 1.129 121.085 119.914 0.069 0.000 2.394 20 V HA 0.684 4.804 4.120 0.000 0.000 0.282 20 V C 0.805 176.839 176.094 -0.100 0.000 1.031 20 V CA 0.031 62.331 62.300 -0.000 0.000 0.881 20 V CB 1.757 33.568 31.823 -0.019 0.000 0.982 20 V HN 0.390 nan 8.190 nan 0.000 0.451 21 S N 6.408 121.970 115.700 -0.229 0.000 3.363 21 S HA 0.431 4.901 4.470 0.000 0.000 0.267 21 S C -0.003 174.385 174.600 -0.353 0.000 1.288 21 S CA -0.589 57.258 58.200 -0.589 0.000 0.948 21 S CB -0.783 62.006 63.200 -0.685 0.000 1.397 21 S HN 0.516 nan 8.310 nan 0.000 0.493 22 I N 5.629 126.041 120.570 -0.264 0.000 2.598 22 I HA 0.180 4.350 4.170 0.000 0.000 0.284 22 I C -1.905 174.116 176.117 -0.160 0.000 1.140 22 I CA -1.892 59.310 61.300 -0.163 0.000 1.420 22 I CB 0.466 38.401 38.000 -0.108 0.000 1.387 22 I HN 0.347 nan 8.210 nan 0.000 0.553 23 P HA 0.242 nan 4.420 nan 0.000 0.273 23 P C -0.900 176.353 177.300 -0.078 0.000 1.250 23 P CA -0.189 62.853 63.100 -0.097 0.000 0.793 23 P CB 0.900 32.556 31.700 -0.074 0.000 1.011 24 V N -0.237 119.639 119.914 -0.063 0.000 3.036 24 V HA 0.274 4.394 4.120 0.000 0.000 0.280 24 V C -1.549 174.521 176.094 -0.039 0.000 1.497 24 V CA -0.280 61.989 62.300 -0.051 0.000 0.982 24 V CB 2.144 33.937 31.823 -0.049 0.000 1.171 24 V HN 0.446 nan 8.190 nan 0.000 0.444 25 T N 5.697 120.228 114.554 -0.038 0.000 2.770 25 T HA 0.434 4.784 4.350 0.000 0.000 0.297 25 T C -0.296 174.388 174.700 -0.027 0.000 0.997 25 T CA -0.255 61.826 62.100 -0.031 0.000 0.949 25 T CB 1.150 69.998 68.868 -0.033 0.000 0.941 25 T HN 0.689 nan 8.240 nan 0.000 0.457 26 V N 6.222 126.124 119.914 -0.020 0.000 2.364 26 V HA 0.217 4.337 4.120 0.000 0.000 0.252 26 V C 0.460 176.546 176.094 -0.013 0.000 1.075 26 V CA -0.303 61.989 62.300 -0.014 0.000 1.033 26 V CB -1.054 30.764 31.823 -0.007 0.000 1.116 26 V HN 0.756 nan 8.190 nan 0.000 0.488 27 I N 3.816 124.378 120.570 -0.014 0.000 2.440 27 I HA 0.407 4.577 4.170 0.000 0.000 0.294 27 I C 0.452 176.567 176.117 -0.003 0.000 0.995 27 I CA -0.205 61.087 61.300 -0.012 0.000 1.306 27 I CB 1.326 39.317 38.000 -0.016 0.000 1.407 27 I HN 0.596 nan 8.210 nan 0.000 0.501 28 E N 5.982 126.178 120.200 -0.007 0.000 2.129 28 E HA 0.417 4.767 4.350 0.000 0.000 0.268 28 E C -1.663 174.932 176.600 -0.008 0.000 0.900 28 E CA -0.631 55.767 56.400 -0.003 0.000 0.755 28 E CB 1.592 31.289 29.700 -0.005 0.000 1.117 28 E HN 0.411 nan 8.360 nan 0.000 0.410 29 V N 5.182 125.097 119.914 0.001 0.000 2.294 29 V HA 0.157 4.277 4.120 0.000 0.000 0.272 29 V C 0.470 176.556 176.094 -0.014 0.000 1.027 29 V CA -0.463 61.832 62.300 -0.008 0.000 0.823 29 V CB 0.979 32.808 31.823 0.011 0.000 1.030 29 V HN 0.809 nan 8.190 nan 0.000 0.457 30 E N 3.890 124.079 120.200 -0.018 0.000 2.301 30 E HA 0.446 4.796 4.350 0.000 0.000 0.195 30 E C 0.790 177.382 176.600 -0.014 0.000 1.171 30 E CA 0.376 56.769 56.400 -0.012 0.000 1.142 30 E CB 0.199 29.896 29.700 -0.005 0.000 1.218 30 E HN 0.960 nan 8.360 nan 0.000 0.448 31 A N 1.457 124.262 122.820 -0.025 0.000 2.379 31 A HA -0.191 4.129 4.320 0.000 0.000 0.665 31 A C -0.683 176.893 177.584 -0.013 0.000 0.178 31 A CA -0.064 51.954 52.037 -0.032 0.000 0.125 31 A CB -0.894 18.091 19.000 -0.024 0.000 3.856 31 A HN 0.421 nan 8.150 nan 0.000 0.531 32 N N 1.455 120.143 118.700 -0.019 0.000 2.455 32 N HA 0.587 5.327 4.740 0.000 0.000 0.280 32 N C -0.096 175.438 175.510 0.041 0.000 1.055 32 N CA -0.286 52.782 53.050 0.031 0.000 0.961 32 N CB 1.008 39.519 38.487 0.039 0.000 1.121 32 N HN 0.613 nan 8.380 nan 0.000 0.476 33 R N 0.879 121.427 120.500 0.080 0.000 2.247 33 R HA 0.243 4.583 4.340 0.000 0.000 0.329 33 R C -0.507 175.867 176.300 0.123 0.000 1.014 33 R CA -0.795 55.354 56.100 0.081 0.000 0.907 33 R CB 1.016 31.353 30.300 0.063 0.000 1.146 33 R HN 0.359 nan 8.270 nan 0.000 0.499 34 V N 4.538 124.517 119.914 0.109 0.000 2.628 34 V HA -0.133 3.987 4.120 0.000 0.000 0.282 34 V C 1.202 177.389 176.094 0.154 0.000 0.968 34 V CA 1.317 63.694 62.300 0.129 0.000 1.171 34 V CB -0.135 31.738 31.823 0.083 0.000 0.899 34 V HN 0.952 nan 8.190 nan 0.000 0.462 35 T N 2.834 117.508 114.554 0.199 0.000 3.088 35 T HA 0.129 4.479 4.350 0.000 0.000 0.259 35 T C 0.564 175.399 174.700 0.225 0.000 1.122 35 T CA 0.940 63.189 62.100 0.247 0.000 1.095 35 T CB 0.012 69.079 68.868 0.333 0.000 0.930 35 T HN 0.858 nan 8.240 nan 0.000 0.508 36 Q N -0.094 119.811 119.800 0.175 0.000 2.503 36 Q HA 0.482 4.822 4.340 0.000 0.000 0.268 36 Q C -2.420 173.629 176.000 0.081 0.000 0.982 36 Q CA -0.648 55.230 55.803 0.125 0.000 0.907 36 Q CB 2.191 31.024 28.738 0.157 0.000 1.467 36 Q HN 0.130 nan 8.270 nan 0.000 0.394 37 V N 3.218 123.155 119.914 0.038 0.000 2.547 37 V HA 0.550 4.670 4.120 0.000 0.000 0.299 37 V C -0.626 175.437 176.094 -0.052 0.000 1.040 37 V CA -0.616 61.686 62.300 0.003 0.000 0.913 37 V CB 1.817 33.643 31.823 0.005 0.000 0.992 37 V HN 0.594 nan 8.190 nan 0.000 0.449 38 K N 3.002 123.332 120.400 -0.118 0.000 2.394 38 K HA 0.509 4.829 4.320 0.000 0.000 0.260 38 K C -1.039 175.393 176.600 -0.280 0.000 0.967 38 K CA -0.615 55.516 56.287 -0.260 0.000 0.855 38 K CB 2.330 34.535 32.500 -0.492 0.000 1.101 38 K HN 0.780 nan 8.250 nan 0.000 0.433 39 D N 1.726 122.002 120.400 -0.206 0.000 2.384 39 D HA 0.243 4.883 4.640 0.000 0.000 0.250 39 D C 0.314 176.539 176.300 -0.126 0.000 1.029 39 D CA -0.734 53.184 54.000 -0.136 0.000 0.990 39 D CB 1.046 41.805 40.800 -0.070 0.000 1.175 39 D HN 0.253 nan 8.370 nan 0.000 0.532 40 L N 0.056 121.246 121.223 -0.054 0.000 2.715 40 L HA 0.535 4.875 4.340 0.000 0.000 0.238 40 L C 0.905 177.776 176.870 0.002 0.000 1.212 40 L CA 0.135 54.972 54.840 -0.004 0.000 1.017 40 L CB -0.913 41.161 42.059 0.025 0.000 1.269 40 L HN 0.358 nan 8.230 nan 0.000 0.452 41 A N -0.301 122.511 122.820 -0.015 0.000 2.340 41 A HA 0.275 4.595 4.320 0.000 0.000 0.213 41 A C 1.362 178.941 177.584 -0.009 0.000 1.299 41 A CA 0.224 52.258 52.037 -0.006 0.000 0.994 41 A CB 0.023 19.018 19.000 -0.008 0.000 1.132 41 A HN 0.405 nan 8.150 nan 0.000 0.519 42 N N -0.583 118.104 118.700 -0.023 0.000 2.232 42 N HA 0.161 4.901 4.740 0.000 0.000 0.240 42 N C -0.291 175.204 175.510 -0.026 0.000 1.307 42 N CA 0.448 53.485 53.050 -0.021 0.000 0.859 42 N CB 0.863 39.333 38.487 -0.029 0.000 1.260 42 N HN 0.241 nan 8.380 nan 0.000 0.501 43 D N -2.150 118.235 120.400 -0.025 0.000 1.903 43 D HA 0.174 4.814 4.640 0.000 0.000 0.387 43 D C 0.806 177.193 176.300 0.145 0.000 1.124 43 D CA 0.863 54.862 54.000 -0.002 0.000 1.078 43 D CB 0.446 41.084 40.800 -0.269 0.000 1.882 43 D HN 0.124 nan 8.370 nan 0.000 0.529 44 G N 1.098 109.954 108.800 0.092 0.000 2.168 44 G HA2 -0.151 3.809 3.960 0.000 0.000 0.197 44 G HA3 -0.151 3.809 3.960 0.000 0.000 0.197 44 G C -0.249 174.829 174.900 0.297 0.000 0.997 44 G CA 0.329 45.539 45.100 0.184 0.000 0.658 44 G HN 0.403 nan 8.290 nan 0.000 0.513 45 Y N -2.303 118.006 120.300 0.016 0.000 2.565 45 Y HA 0.773 5.323 4.550 0.000 0.000 0.330 45 Y C -0.582 175.333 175.900 0.024 0.000 1.150 45 Y CA -2.358 55.754 58.100 0.019 0.000 1.055 45 Y CB 0.617 39.088 38.460 0.019 0.000 1.337 45 Y HN -0.002 nan 8.280 nan 0.000 0.457 46 R N 2.443 122.974 120.500 0.052 0.000 2.272 46 R HA 0.749 5.089 4.340 0.000 0.000 0.334 46 R C -0.772 175.551 176.300 0.038 0.000 1.117 46 R CA 0.191 56.283 56.100 -0.012 0.000 0.966 46 R CB 0.187 30.504 30.300 0.029 0.000 1.049 46 R HN 0.928 nan 8.270 nan 0.000 0.477 47 A N 3.716 126.497 122.820 -0.065 0.000 2.556 47 A HA 0.681 5.001 4.320 0.000 0.000 0.294 47 A C -1.149 176.457 177.584 0.038 0.000 1.091 47 A CA -0.744 51.329 52.037 0.060 0.000 0.704 47 A CB 1.860 20.979 19.000 0.198 0.000 1.300 47 A HN 0.652 nan 8.150 nan 0.000 0.406 48 I N 0.524 121.173 120.570 0.131 0.000 2.533 48 I HA 0.482 4.652 4.170 0.000 0.000 0.290 48 I C -0.691 175.553 176.117 0.211 0.000 1.056 48 I CA -0.398 60.983 61.300 0.135 0.000 1.057 48 I CB 1.751 39.820 38.000 0.115 0.000 1.240 48 I HN 0.832 nan 8.210 nan 0.000 0.423 49 Q N 7.736 127.642 119.800 0.177 0.000 2.307 49 Q HA 0.620 4.960 4.340 0.000 0.000 0.262 49 Q C -1.567 174.574 176.000 0.235 0.000 0.961 49 Q CA -0.636 55.287 55.803 0.200 0.000 0.882 49 Q CB 2.047 30.868 28.738 0.139 0.000 1.264 49 Q HN 0.662 nan 8.270 nan 0.000 0.446 50 V N 0.690 120.795 119.914 0.318 0.000 3.139 50 V HA 0.837 4.957 4.120 0.000 0.000 0.310 50 V C -0.675 175.653 176.094 0.390 0.000 1.260 50 V CA -0.424 62.064 62.300 0.313 0.000 1.064 50 V CB 1.953 33.953 31.823 0.295 0.000 1.160 50 V HN 0.857 nan 8.190 nan 0.000 0.470 51 T N -0.784 113.978 114.554 0.346 0.000 2.792 51 T HA 0.669 5.019 4.350 0.000 0.000 0.303 51 T C -0.092 174.759 174.700 0.251 0.000 1.310 51 T CA 0.305 62.646 62.100 0.403 0.000 1.007 51 T CB 1.794 70.849 68.868 0.312 0.000 1.335 51 T HN 0.884 nan 8.240 nan 0.000 0.504 52 T N -0.466 114.229 114.554 0.234 0.000 3.417 52 T HA 0.308 4.658 4.350 0.000 0.000 0.279 52 T C 1.260 176.006 174.700 0.077 0.000 0.918 52 T CA 0.409 62.568 62.100 0.098 0.000 1.005 52 T CB -0.106 68.772 68.868 0.017 0.000 1.212 52 T HN 0.788 nan 8.240 nan 0.000 0.510 53 G N 1.179 110.057 108.800 0.130 0.000 2.447 53 G HA2 0.503 4.463 3.960 0.000 0.000 0.269 53 G HA3 0.503 4.463 3.960 0.000 0.000 0.269 53 G C -0.313 174.610 174.900 0.038 0.000 1.455 53 G CA 0.272 45.426 45.100 0.091 0.000 1.061 53 G HN 0.700 nan 8.290 nan 0.000 0.545 54 A N -0.714 122.123 122.820 0.027 0.000 2.741 54 A HA 0.510 4.830 4.320 0.000 0.000 0.298 54 A C -0.077 177.508 177.584 0.002 0.000 1.153 54 A CA -0.639 51.388 52.037 -0.016 0.000 0.816 54 A CB 0.716 19.705 19.000 -0.019 0.000 1.396 54 A HN 0.351 nan 8.150 nan 0.000 0.407 55 K N 1.463 121.867 120.400 0.006 0.000 2.469 55 K HA 0.011 4.331 4.320 0.000 0.000 0.274 55 K C 1.085 177.697 176.600 0.020 0.000 0.983 55 K CA 0.226 56.534 56.287 0.035 0.000 0.974 55 K CB 0.892 33.437 32.500 0.075 0.000 0.913 55 K HN 0.832 nan 8.250 nan 0.000 0.493 56 K N 1.008 121.424 120.400 0.027 0.000 2.664 56 K HA -0.014 4.306 4.320 0.000 0.000 0.193 56 K C 0.626 177.239 176.600 0.022 0.000 1.028 56 K CA 0.967 57.266 56.287 0.020 0.000 1.005 56 K CB -0.291 32.222 32.500 0.021 0.000 0.815 56 K HN 0.568 nan 8.250 nan 0.000 0.496 57 A N 1.101 123.940 122.820 0.030 0.000 2.765 57 A HA -0.285 4.035 4.320 0.000 0.000 0.286 57 A C 1.276 178.883 177.584 0.038 0.000 1.457 57 A CA 1.528 53.589 52.037 0.039 0.000 0.899 57 A CB -2.154 16.861 19.000 0.024 0.000 0.983 57 A HN 0.789 nan 8.150 nan 0.000 0.584 58 N N -1.323 117.397 118.700 0.034 0.000 2.419 58 N HA 0.055 4.795 4.740 0.000 0.000 0.216 58 N C 1.065 176.592 175.510 0.029 0.000 1.118 58 N CA 0.280 53.347 53.050 0.028 0.000 0.850 58 N CB 0.292 38.792 38.487 0.022 0.000 1.292 58 N HN 0.565 nan 8.380 nan 0.000 0.467 59 R N 1.355 121.875 120.500 0.033 0.000 2.609 59 R HA 0.203 4.543 4.340 0.000 0.000 0.326 59 R C -0.331 175.992 176.300 0.037 0.000 1.090 59 R CA -0.073 56.045 56.100 0.030 0.000 1.072 59 R CB 0.658 30.974 30.300 0.027 0.000 1.330 59 R HN 0.042 nan 8.270 nan 0.000 0.572 60 V N -0.715 119.230 119.914 0.051 0.000 2.347 60 V HA 0.305 4.425 4.120 0.000 0.000 0.280 60 V C 0.646 176.766 176.094 0.044 0.000 1.021 60 V CA -1.054 61.286 62.300 0.067 0.000 0.847 60 V CB 1.045 32.946 31.823 0.131 0.000 0.990 60 V HN 0.189 nan 8.190 nan 0.000 0.444 61 T N 1.759 116.323 114.554 0.016 0.000 2.932 61 T HA 0.186 4.536 4.350 0.000 0.000 0.312 61 T C 0.966 175.672 174.700 0.009 0.000 1.071 61 T CA 0.171 62.274 62.100 0.004 0.000 1.128 61 T CB 0.707 69.565 68.868 -0.017 0.000 0.984 61 T HN 0.764 nan 8.240 nan 0.000 0.549 62 K N 2.488 122.895 120.400 0.012 0.000 2.103 62 K HA -0.017 4.303 4.320 0.000 0.000 0.207 62 K C -0.776 175.827 176.600 0.006 0.000 1.048 62 K CA 1.438 57.736 56.287 0.018 0.000 0.930 62 K CB -1.260 31.248 32.500 0.014 0.000 0.716 62 K HN 0.510 nan 8.250 nan 0.000 0.444 63 P HA -0.151 nan 4.420 nan 0.000 0.221 63 P C 0.481 177.757 177.300 -0.041 0.000 1.145 63 P CA 1.226 64.314 63.100 -0.019 0.000 0.795 63 P CB 0.160 31.845 31.700 -0.025 0.000 0.775 64 E N -0.568 119.588 120.200 -0.073 0.000 2.030 64 E HA -0.010 4.340 4.350 0.000 0.000 0.189 64 E C 2.163 178.665 176.600 -0.165 0.000 0.974 64 E CA 0.822 57.102 56.400 -0.199 0.000 0.807 64 E CB -0.631 28.962 29.700 -0.178 0.000 0.771 64 E HN 0.055 nan 8.360 nan 0.000 0.451 65 A N 1.210 124.055 122.820 0.040 0.000 1.986 65 A HA -0.146 4.174 4.320 0.000 0.000 0.220 65 A C 2.325 179.992 177.584 0.137 0.000 1.171 65 A CA 1.813 53.962 52.037 0.188 0.000 0.640 65 A CB -1.091 17.995 19.000 0.143 0.000 0.811 65 A HN 0.362 nan 8.150 nan 0.000 0.451 66 G N -2.019 106.816 108.800 0.059 0.000 2.421 66 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 66 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 66 G C 1.593 176.516 174.900 0.038 0.000 1.143 66 G CA 1.050 46.176 45.100 0.043 0.000 0.784 66 G HN 0.665 nan 8.290 nan 0.000 0.541 67 H N 0.301 119.306 119.070 -0.108 0.000 2.326 67 H HA 0.035 4.591 4.556 0.000 0.000 0.301 67 H C 2.280 177.570 175.328 -0.063 0.000 1.081 67 H CA 1.099 57.056 56.048 -0.151 0.000 1.334 67 H CB -0.408 29.165 29.762 -0.314 0.000 1.385 67 H HN 0.415 nan 8.280 nan 0.000 0.504 68 F N 0.688 120.775 119.950 0.227 0.000 2.126 68 F HA -0.210 4.317 4.527 0.000 0.000 0.299 68 F C 3.002 178.855 175.800 0.089 0.000 1.096 68 F CA 0.708 58.798 58.000 0.150 0.000 1.255 68 F CB -0.240 38.811 39.000 0.085 0.000 0.997 68 F HN 0.252 nan 8.300 nan 0.000 0.479 69 A N 0.111 123.083 122.820 0.252 0.000 1.883 69 A HA -0.245 4.075 4.320 0.000 0.000 0.217 69 A C 2.243 179.878 177.584 0.084 0.000 1.186 69 A CA 1.631 53.750 52.037 0.136 0.000 0.624 69 A CB -0.723 18.334 19.000 0.095 0.000 0.822 69 A HN 0.183 nan 8.150 nan 0.000 0.444 70 K N 0.091 120.518 120.400 0.044 0.000 2.228 70 K HA -0.138 4.182 4.320 0.000 0.000 0.205 70 K C 0.943 177.554 176.600 0.017 0.000 1.045 70 K CA 1.466 57.746 56.287 -0.012 0.000 0.931 70 K CB -0.445 31.987 32.500 -0.114 0.000 0.727 70 K HN 0.539 nan 8.250 nan 0.000 0.458 71 A N -1.045 121.821 122.820 0.076 0.000 3.509 71 A HA 0.587 4.907 4.320 0.000 0.000 0.188 71 A C 0.136 177.789 177.584 0.116 0.000 1.116 71 A CA -0.033 52.062 52.037 0.098 0.000 0.859 71 A CB 0.114 19.197 19.000 0.137 0.000 1.471 71 A HN 0.145 nan 8.150 nan 0.000 0.606 72 G N 0.454 109.326 108.800 0.120 0.000 3.101 72 G HA2 0.443 4.403 3.960 0.000 0.000 0.272 72 G HA3 0.443 4.403 3.960 0.000 0.000 0.272 72 G C 0.241 175.196 174.900 0.092 0.000 0.801 72 G CA 0.364 45.519 45.100 0.091 0.000 1.978 72 G HN 1.219 nan 8.290 nan 0.000 0.591 73 V N 1.176 121.157 119.914 0.112 0.000 2.843 73 V HA 0.146 4.266 4.120 0.000 0.000 0.305 73 V C 0.598 176.634 176.094 -0.097 0.000 1.120 73 V CA 1.100 63.445 62.300 0.075 0.000 1.254 73 V CB 0.923 32.823 31.823 0.129 0.000 0.901 73 V HN 0.828 nan 8.190 nan 0.000 0.503 74 E N 4.009 124.002 120.200 -0.346 0.000 2.925 74 E HA 0.414 4.764 4.350 0.000 0.000 0.109 74 E C 0.029 176.327 176.600 -0.503 0.000 0.832 74 E CA 0.381 56.599 56.400 -0.304 0.000 1.502 74 E CB 0.345 29.944 29.700 -0.170 0.000 0.930 74 E HN 1.631 nan 8.360 nan 0.000 0.374 75 A N -0.113 122.145 122.820 -0.937 0.000 6.069 75 A HA 0.117 4.437 4.320 0.000 0.000 0.278 75 A C 0.718 177.895 177.584 -0.678 0.000 2.017 75 A CA 0.886 52.398 52.037 -0.874 0.000 0.717 75 A CB -1.439 17.405 19.000 -0.260 0.000 1.159 75 A HN 1.208 nan 8.150 nan 0.000 0.378 76 G N -3.317 105.391 108.800 -0.153 0.000 2.397 76 G HA2 0.481 4.441 3.960 0.000 0.000 0.453 76 G HA3 0.481 4.441 3.960 0.000 0.000 0.453 76 G C -0.017 174.994 174.900 0.185 0.000 1.579 76 G CA 0.596 45.731 45.100 0.059 0.000 0.906 76 G HN 1.436 nan 8.290 nan 0.000 0.675 77 R N 0.349 120.983 120.500 0.223 0.000 2.190 77 R HA 0.018 4.358 4.340 0.000 0.000 0.255 77 R C 1.738 178.108 176.300 0.117 0.000 1.143 77 R CA 2.596 58.834 56.100 0.230 0.000 0.965 77 R CB -0.160 30.377 30.300 0.395 0.000 0.889 77 R HN 1.488 nan 8.270 nan 0.000 0.448 78 G N -1.953 106.847 108.800 -0.000 0.000 2.500 78 G HA2 0.436 4.396 3.960 0.000 0.000 0.299 78 G HA3 0.436 4.396 3.960 0.000 0.000 0.299 78 G C -1.831 172.698 174.900 -0.619 0.000 1.242 78 G CA -0.858 43.984 45.100 -0.429 0.000 0.859 78 G HN -0.070 nan 8.290 nan 0.000 0.481 79 L N -0.218 120.462 121.223 -0.905 0.000 2.319 79 L HA 0.740 5.080 4.340 0.000 0.000 0.267 79 L C -1.094 175.262 176.870 -0.857 0.000 1.011 79 L CA -0.573 53.919 54.840 -0.579 0.000 0.818 79 L CB 1.677 43.498 42.059 -0.396 0.000 1.316 79 L HN 0.616 nan 8.230 nan 0.000 0.432 80 W N 1.379 122.673 121.300 -0.009 0.000 3.216 80 W HA 0.282 4.942 4.660 0.000 0.000 0.335 80 W C -0.139 176.312 176.519 -0.114 0.000 1.077 80 W CA -0.583 56.707 57.345 -0.091 0.000 1.252 80 W CB 2.018 31.429 29.460 -0.081 0.000 1.312 80 W HN 0.527 nan 8.180 nan 0.000 0.446 81 E N 1.161 121.355 120.200 -0.010 0.000 2.374 81 E HA 0.486 4.836 4.350 0.000 0.000 0.260 81 E C -1.380 175.112 176.600 -0.180 0.000 1.101 81 E CA 0.152 56.556 56.400 0.008 0.000 0.907 81 E CB 0.775 30.498 29.700 0.038 0.000 1.014 81 E HN 0.147 nan 8.360 nan 0.000 0.427 82 F N 2.443 122.478 119.950 0.142 0.000 3.228 82 F HA 0.253 4.780 4.527 0.000 0.000 0.385 82 F C -0.677 175.183 175.800 0.100 0.000 1.247 82 F CA -0.789 57.278 58.000 0.111 0.000 1.211 82 F CB 0.830 39.882 39.000 0.087 0.000 1.719 82 F HN 0.267 nan 8.300 nan 0.000 0.630 83 R N 3.391 124.055 120.500 0.273 0.000 2.488 83 R HA 0.249 4.589 4.340 0.000 0.000 0.317 83 R C -0.695 175.715 176.300 0.183 0.000 0.941 83 R CA 0.042 56.274 56.100 0.219 0.000 1.076 83 R CB -0.321 30.081 30.300 0.170 0.000 0.917 83 R HN 0.460 nan 8.270 nan 0.000 0.407 84 L N -0.193 121.113 121.223 0.137 0.000 2.319 84 L HA 0.954 5.294 4.340 0.000 0.000 0.267 84 L C -0.233 176.674 176.870 0.061 0.000 1.011 84 L CA -1.389 53.500 54.840 0.082 0.000 0.818 84 L CB 1.661 43.748 42.059 0.047 0.000 1.316 84 L HN 0.519 nan 8.230 nan 0.000 0.432 85 A N 0.262 123.105 122.820 0.039 0.000 2.455 85 A HA 0.792 5.112 4.320 0.000 0.000 0.300 85 A C -0.742 176.850 177.584 0.014 0.000 1.040 85 A CA -0.390 51.665 52.037 0.031 0.000 0.697 85 A CB 1.004 20.027 19.000 0.038 0.000 1.265 85 A HN 0.768 nan 8.150 nan 0.000 0.407 86 E N -0.223 119.983 120.200 0.009 0.000 2.246 86 E HA -0.133 4.217 4.350 0.000 0.000 0.211 86 E C 0.148 176.741 176.600 -0.011 0.000 1.278 86 E CA 1.836 58.236 56.400 0.001 0.000 0.694 86 E CB -1.674 28.029 29.700 0.004 0.000 1.166 86 E HN 2.275 nan 8.360 nan 0.000 0.370 87 G N 0.397 109.186 108.800 -0.019 0.000 1.950 87 G HA2 0.319 4.279 3.960 0.000 0.000 0.231 87 G HA3 0.319 4.279 3.960 0.000 0.000 0.231 87 G C -0.693 174.172 174.900 -0.058 0.000 1.685 87 G CA -0.785 44.290 45.100 -0.041 0.000 0.922 87 G HN 0.000 nan 8.290 nan 0.000 0.717 88 E N 0.749 120.904 120.200 -0.075 0.000 2.254 88 E HA 0.780 5.130 4.350 0.000 0.000 0.258 88 E C -0.030 176.452 176.600 -0.196 0.000 1.033 88 E CA -0.747 55.597 56.400 -0.094 0.000 0.893 88 E CB 1.513 31.180 29.700 -0.055 0.000 1.204 88 E HN 0.469 nan 8.360 nan 0.000 0.425 89 E N -0.390 119.688 120.200 -0.204 0.000 2.392 89 E HA 0.427 4.777 4.350 0.000 0.000 0.269 89 E C -1.247 175.206 176.600 -0.245 0.000 0.924 89 E CA -0.767 55.412 56.400 -0.369 0.000 0.784 89 E CB 0.908 30.471 29.700 -0.229 0.000 1.292 89 E HN 0.214 nan 8.360 nan 0.000 0.447 90 F N 1.125 121.077 119.950 0.003 0.000 2.506 90 F HA 0.091 4.618 4.527 0.000 0.000 0.371 90 F C 1.994 177.804 175.800 0.015 0.000 1.078 90 F CA -0.170 57.834 58.000 0.006 0.000 1.195 90 F CB 0.229 39.231 39.000 0.004 0.000 1.099 90 F HN 0.472 nan 8.300 nan 0.000 0.548 91 T N 2.078 116.740 114.554 0.180 0.000 2.792 91 T HA -0.170 4.180 4.350 0.000 0.000 0.268 91 T C 0.797 175.570 174.700 0.121 0.000 1.059 91 T CA 1.063 63.230 62.100 0.112 0.000 1.136 91 T CB -0.165 68.749 68.868 0.077 0.000 0.846 91 T HN 0.328 nan 8.240 nan 0.000 0.489 92 V N 0.990 120.991 119.914 0.146 0.000 2.732 92 V HA 0.621 4.741 4.120 0.000 0.000 0.297 92 V C 1.059 177.236 176.094 0.138 0.000 1.060 92 V CA -0.410 61.963 62.300 0.121 0.000 1.038 92 V CB 0.826 32.702 31.823 0.088 0.000 1.003 92 V HN 0.434 nan 8.190 nan 0.000 0.481 93 G N 4.332 113.199 108.800 0.112 0.000 2.317 93 G HA2 -0.141 3.819 3.960 0.000 0.000 0.286 93 G HA3 -0.141 3.819 3.960 0.000 0.000 0.286 93 G C 0.518 175.484 174.900 0.109 0.000 0.839 93 G CA 0.782 45.943 45.100 0.101 0.000 1.389 93 G HN 1.001 nan 8.290 nan 0.000 0.344 94 Q N 1.960 121.835 119.800 0.124 0.000 2.515 94 Q HA 0.033 4.373 4.340 0.000 0.000 0.212 94 Q C 1.270 177.315 176.000 0.075 0.000 0.970 94 Q CA 0.442 56.336 55.803 0.151 0.000 0.941 94 Q CB -0.077 28.712 28.738 0.084 0.000 0.998 94 Q HN 0.682 nan 8.270 nan 0.000 0.518 95 S N 0.160 115.890 115.700 0.050 0.000 3.371 95 S HA -0.178 4.292 4.470 0.000 0.000 0.353 95 S C -0.254 174.339 174.600 -0.012 0.000 0.849 95 S CA 0.054 58.267 58.200 0.020 0.000 1.356 95 S CB -1.171 62.042 63.200 0.022 0.000 1.217 95 S HN 0.400 nan 8.310 nan 0.000 0.559 96 I N 3.536 124.082 120.570 -0.041 0.000 2.385 96 I HA 0.512 4.682 4.170 0.000 0.000 0.294 96 I C 0.644 176.699 176.117 -0.103 0.000 0.988 96 I CA -0.414 60.830 61.300 -0.093 0.000 1.265 96 I CB 1.907 39.820 38.000 -0.145 0.000 1.388 96 I HN 0.479 nan 8.210 nan 0.000 0.480 97 S N 2.942 118.571 115.700 -0.120 0.000 2.801 97 S HA 0.412 4.882 4.470 0.000 0.000 0.312 97 S C 1.010 175.513 174.600 -0.162 0.000 1.112 97 S CA -0.683 57.452 58.200 -0.108 0.000 0.943 97 S CB 1.571 64.731 63.200 -0.065 0.000 1.269 97 S HN 0.384 nan 8.310 nan 0.000 0.558 98 V N 1.850 121.705 119.914 -0.098 0.000 2.867 98 V HA -0.075 4.045 4.120 0.000 0.000 0.260 98 V C 1.822 177.866 176.094 -0.083 0.000 1.099 98 V CA 1.952 64.214 62.300 -0.064 0.000 1.122 98 V CB -1.627 30.214 31.823 0.031 0.000 0.708 98 V HN 0.825 nan 8.190 nan 0.000 0.490 99 E N 1.135 121.278 120.200 -0.095 0.000 2.333 99 E HA -0.166 4.184 4.350 0.000 0.000 0.198 99 E C 1.984 178.500 176.600 -0.141 0.000 1.007 99 E CA 0.588 56.944 56.400 -0.075 0.000 0.845 99 E CB -0.652 29.012 29.700 -0.060 0.000 0.766 99 E HN 0.449 nan 8.360 nan 0.000 0.507 100 L N 0.175 121.216 121.223 -0.303 0.000 2.189 100 L HA -0.040 4.300 4.340 0.000 0.000 0.214 100 L C 0.032 176.651 176.870 -0.419 0.000 1.097 100 L CA 1.491 56.060 54.840 -0.451 0.000 0.764 100 L CB -0.349 41.269 42.059 -0.735 0.000 0.900 100 L HN 0.097 nan 8.230 nan 0.000 0.436 101 F N -2.209 117.709 119.950 -0.054 0.000 2.483 101 F HA 0.544 5.071 4.527 0.000 0.000 0.329 101 F C 0.747 176.527 175.800 -0.033 0.000 1.064 101 F CA -0.199 57.775 58.000 -0.045 0.000 0.986 101 F CB 1.568 40.541 39.000 -0.045 0.000 1.218 101 F HN -0.060 nan 8.300 nan 0.000 0.484 102 A N 0.489 123.421 122.820 0.187 0.000 3.531 102 A HA 0.012 4.332 4.320 0.000 0.000 0.131 102 A C 0.175 177.795 177.584 0.060 0.000 1.307 102 A CA -0.270 51.820 52.037 0.089 0.000 1.258 102 A CB -0.662 18.369 19.000 0.053 0.000 0.953 102 A HN 0.539 nan 8.150 nan 0.000 0.444 103 D N 1.244 121.676 120.400 0.053 0.000 2.413 103 D HA 0.364 5.004 4.640 0.000 0.000 0.237 103 D C -0.289 176.035 176.300 0.039 0.000 1.171 103 D CA 0.619 54.640 54.000 0.034 0.000 0.839 103 D CB 0.468 41.283 40.800 0.025 0.000 0.950 103 D HN 0.202 nan 8.370 nan 0.000 0.499 104 V N 1.153 121.101 119.914 0.057 0.000 2.304 104 V HA 0.185 4.305 4.120 0.000 0.000 0.278 104 V C 1.080 177.157 176.094 -0.029 0.000 1.018 104 V CA -0.668 61.658 62.300 0.043 0.000 0.814 104 V CB 1.829 33.737 31.823 0.142 0.000 1.021 104 V HN -0.207 nan 8.190 nan 0.000 0.440 105 K N 3.055 123.434 120.400 -0.035 0.000 2.379 105 K HA 0.211 4.531 4.320 0.000 0.000 0.194 105 K C 1.299 177.852 176.600 -0.079 0.000 1.031 105 K CA 0.588 56.842 56.287 -0.056 0.000 1.037 105 K CB 0.113 32.593 32.500 -0.034 0.000 0.824 105 K HN 0.549 nan 8.250 nan 0.000 0.516 106 K N -0.271 120.083 120.400 -0.077 0.000 2.011 106 K HA 0.084 4.404 4.320 0.000 0.000 0.215 106 K C -0.237 176.285 176.600 -0.130 0.000 0.978 106 K CA 1.034 57.273 56.287 -0.079 0.000 1.028 106 K CB -0.274 32.197 32.500 -0.049 0.000 0.968 106 K HN -0.154 nan 8.250 nan 0.000 0.511 107 V N 0.173 119.991 119.914 -0.162 0.000 3.441 107 V HA -0.188 3.932 4.120 0.000 0.000 0.493 107 V C -0.543 175.485 176.094 -0.110 0.000 0.682 107 V CA 0.794 62.968 62.300 -0.210 0.000 2.041 107 V CB -0.221 31.433 31.823 -0.282 0.000 2.480 107 V HN 0.762 nan 8.190 nan 0.000 0.505 108 D N 0.299 120.649 120.400 -0.083 0.000 2.680 108 D HA 0.413 5.053 4.640 0.000 0.000 0.295 108 D C 0.066 176.344 176.300 -0.037 0.000 1.097 108 D CA 1.271 55.248 54.000 -0.040 0.000 0.952 108 D CB 0.926 41.724 40.800 -0.004 0.000 1.491 108 D HN 1.105 nan 8.370 nan 0.000 0.486 109 V N 1.179 121.074 119.914 -0.032 0.000 3.480 109 V HA -0.153 3.967 4.120 0.000 0.000 0.494 109 V C -0.791 175.297 176.094 -0.011 0.000 0.682 109 V CA 0.444 62.728 62.300 -0.026 0.000 2.039 109 V CB -1.164 30.634 31.823 -0.043 0.000 2.474 109 V HN 0.242 nan 8.190 nan 0.000 0.505 110 T N 5.033 119.586 114.554 -0.003 0.000 2.963 110 T HA 0.655 5.005 4.350 0.000 0.000 0.328 110 T C 0.483 175.181 174.700 -0.003 0.000 1.048 110 T CA 0.180 62.280 62.100 0.000 0.000 1.033 110 T CB 1.506 70.382 68.868 0.012 0.000 1.010 110 T HN 1.292 nan 8.240 nan 0.000 0.469 111 G N 1.622 110.418 108.800 -0.006 0.000 2.568 111 G HA2 0.498 4.458 3.960 0.000 0.000 0.293 111 G HA3 0.498 4.458 3.960 0.000 0.000 0.293 111 G C 0.855 175.758 174.900 0.006 0.000 1.347 111 G CA -0.482 44.617 45.100 -0.002 0.000 1.039 111 G HN 0.492 nan 8.290 nan 0.000 0.523 112 T N -0.755 113.805 114.554 0.010 0.000 2.613 112 T HA 0.266 4.616 4.350 0.000 0.000 0.248 112 T C 1.144 175.840 174.700 -0.007 0.000 1.107 112 T CA 1.512 63.617 62.100 0.010 0.000 1.238 112 T CB -0.306 68.571 68.868 0.015 0.000 0.899 112 T HN 0.623 nan 8.240 nan 0.000 0.400 113 S N -1.669 114.023 115.700 -0.013 0.000 3.178 113 S HA 0.227 4.697 4.470 0.000 0.000 0.300 113 S C -0.083 174.501 174.600 -0.027 0.000 1.242 113 S CA -0.040 58.144 58.200 -0.028 0.000 1.291 113 S CB -0.107 63.068 63.200 -0.042 0.000 1.484 113 S HN 0.416 nan 8.310 nan 0.000 0.468 114 K N 0.186 120.563 120.400 -0.039 0.000 2.273 114 K HA 0.514 4.834 4.320 0.000 0.000 0.206 114 K C 0.871 177.456 176.600 -0.026 0.000 1.072 114 K CA 0.735 57.004 56.287 -0.030 0.000 0.953 114 K CB -0.299 32.179 32.500 -0.037 0.000 1.043 114 K HN 1.642 nan 8.250 nan 0.000 0.477 115 G N 2.840 111.610 108.800 -0.050 0.000 2.742 115 G HA2 -0.124 3.836 3.960 0.000 0.000 0.257 115 G HA3 -0.124 3.836 3.960 0.000 0.000 0.257 115 G C 0.152 175.031 174.900 -0.035 0.000 1.143 115 G CA -0.076 44.998 45.100 -0.044 0.000 1.064 115 G HN 0.123 nan 8.290 nan 0.000 0.529 116 K N 0.226 120.554 120.400 -0.121 0.000 2.168 116 K HA 0.282 4.602 4.320 0.000 0.000 0.201 116 K C 2.541 179.004 176.600 -0.229 0.000 1.049 116 K CA 1.611 57.799 56.287 -0.164 0.000 0.974 116 K CB -0.563 31.613 32.500 -0.539 0.000 0.792 116 K HN 1.540 nan 8.250 nan 0.000 0.463 117 G N 2.169 110.783 108.800 -0.309 0.000 4.300 117 G HA2 -0.477 3.483 3.960 0.000 0.000 0.222 117 G HA3 -0.477 3.483 3.960 0.000 0.000 0.222 117 G C 1.236 175.990 174.900 -0.244 0.000 1.344 117 G CA 1.137 46.117 45.100 -0.200 0.000 1.014 117 G HN 0.330 nan 8.290 nan 0.000 0.641 118 F N 1.262 121.190 119.950 -0.038 0.000 2.106 118 F HA 0.164 4.691 4.527 0.000 0.000 0.299 118 F C 2.330 178.105 175.800 -0.041 0.000 1.082 118 F CA 1.947 59.928 58.000 -0.031 0.000 1.244 118 F CB -1.255 37.729 39.000 -0.027 0.000 0.997 118 F HN 2.084 nan 8.300 nan 0.000 0.486 119 A N 0.397 122.754 122.820 -0.773 0.000 5.369 119 A HA 0.159 4.479 4.320 0.000 0.000 0.298 119 A C 1.502 179.062 177.584 -0.040 0.000 2.000 119 A CA 1.949 53.712 52.037 -0.456 0.000 0.716 119 A CB -2.190 16.666 19.000 -0.241 0.000 1.248 119 A HN 2.777 nan 8.150 nan 0.000 0.365 120 G N -2.103 106.703 108.800 0.009 0.000 3.285 120 G HA2 0.442 4.402 3.960 0.000 0.000 0.685 120 G HA3 0.442 4.402 3.960 0.000 0.000 0.685 120 G C 0.743 175.679 174.900 0.061 0.000 0.938 120 G CA 0.868 46.027 45.100 0.098 0.000 0.778 120 G HN 3.019 nan 8.290 nan 0.000 0.515 121 T N -0.711 113.892 114.554 0.081 0.000 2.709 121 T HA 0.414 4.764 4.350 0.000 0.000 0.345 121 T C 1.699 176.449 174.700 0.083 0.000 1.086 121 T CA 1.314 63.431 62.100 0.029 0.000 1.084 121 T CB 1.238 70.137 68.868 0.051 0.000 1.000 121 T HN 2.299 nan 8.240 nan 0.000 0.549 122 V N -1.550 118.420 119.914 0.094 0.000 0.600 122 V HA -0.221 3.899 4.120 0.000 0.000 0.062 122 V C 1.854 178.010 176.094 0.104 0.000 2.720 122 V CA 2.151 64.559 62.300 0.180 0.000 3.715 122 V CB -1.629 30.309 31.823 0.193 0.000 1.182 122 V HN 1.096 nan 8.190 nan 0.000 1.140 123 K N 0.149 120.581 120.400 0.054 0.000 2.387 123 K HA 0.182 4.502 4.320 0.000 0.000 0.197 123 K C 1.770 178.312 176.600 -0.096 0.000 1.127 123 K CA 1.097 57.412 56.287 0.048 0.000 0.950 123 K CB 0.568 33.185 32.500 0.195 0.000 1.017 123 K HN 0.709 nan 8.250 nan 0.000 0.519 124 R N -1.811 118.531 120.500 -0.264 0.000 2.397 124 R HA 0.126 4.466 4.340 0.000 0.000 0.241 124 R C 0.348 176.123 176.300 -0.875 0.000 0.914 124 R CA 0.031 55.770 56.100 -0.601 0.000 1.071 124 R CB -0.042 29.795 30.300 -0.771 0.000 1.116 124 R HN 0.063 nan 8.270 nan 0.000 0.524 125 W N -0.098 121.069 121.300 -0.220 0.000 1.526 125 W HA 0.369 5.029 4.660 -0.000 0.000 0.218 125 W C -0.403 176.054 176.519 -0.103 0.000 0.797 125 W CA -0.718 56.451 57.345 -0.292 0.000 0.997 125 W CB 0.634 29.615 29.460 -0.799 0.000 0.926 125 W HN 0.069 nan 8.180 nan 0.000 0.483 126 N N 0.730 119.525 118.700 0.158 0.000 2.725 126 N HA -0.218 4.522 4.740 0.000 0.000 0.249 126 N C 0.048 175.769 175.510 0.352 0.000 1.103 126 N CA 0.125 53.297 53.050 0.204 0.000 0.707 126 N CB -1.366 37.226 38.487 0.175 0.000 1.043 126 N HN 0.142 nan 8.380 nan 0.000 0.553 127 F N 0.676 120.723 119.950 0.162 0.000 2.532 127 F HA 0.139 4.666 4.527 0.000 0.000 0.323 127 F C 1.651 177.503 175.800 0.087 0.000 1.234 127 F CA -0.428 57.645 58.000 0.121 0.000 1.323 127 F CB 0.480 39.559 39.000 0.132 0.000 1.183 127 F HN -0.083 nan 8.300 nan 0.000 0.589 128 R N 0.154 120.771 120.500 0.196 0.000 2.536 128 R HA 0.343 4.683 4.340 0.000 0.000 0.279 128 R C -0.791 175.572 176.300 0.104 0.000 1.001 128 R CA -0.631 55.533 56.100 0.106 0.000 1.027 128 R CB 1.527 31.846 30.300 0.031 0.000 1.096 128 R HN 0.473 nan 8.270 nan 0.000 0.502 129 T N 2.723 117.333 114.554 0.092 0.000 2.837 129 T HA 0.167 4.517 4.350 0.000 0.000 0.285 129 T C -0.284 174.462 174.700 0.077 0.000 0.984 129 T CA -0.711 61.446 62.100 0.096 0.000 1.049 129 T CB 1.224 70.147 68.868 0.093 0.000 0.947 129 T HN 0.373 nan 8.240 nan 0.000 0.472 130 Q N 2.091 121.945 119.800 0.089 0.000 2.288 130 Q HA 0.234 4.574 4.340 0.000 0.000 0.254 130 Q C -0.370 175.699 176.000 0.115 0.000 0.932 130 Q CA -1.022 54.828 55.803 0.078 0.000 0.902 130 Q CB 0.432 29.208 28.738 0.063 0.000 1.203 130 Q HN 0.702 nan 8.270 nan 0.000 0.415 131 D N 1.081 121.536 120.400 0.091 0.000 4.262 131 D HA -0.157 4.483 4.640 0.000 0.000 0.186 131 D C 0.411 176.812 176.300 0.168 0.000 1.090 131 D CA 0.695 54.764 54.000 0.115 0.000 0.711 131 D CB 0.194 41.063 40.800 0.115 0.000 1.194 131 D HN 0.666 nan 8.370 nan 0.000 0.627 132 A N 1.900 124.783 122.820 0.105 0.000 2.248 132 A HA 0.177 4.497 4.320 0.000 0.000 0.210 132 A C 1.180 178.789 177.584 0.041 0.000 1.174 132 A CA 1.177 53.218 52.037 0.007 0.000 0.750 132 A CB -0.069 18.877 19.000 -0.091 0.000 0.780 132 A HN 0.700 nan 8.150 nan 0.000 0.478 133 T N -3.687 110.945 114.554 0.129 0.000 2.626 133 T HA 0.380 4.730 4.350 0.000 0.000 0.285 133 T C -0.448 174.357 174.700 0.175 0.000 1.194 133 T CA 0.082 62.242 62.100 0.100 0.000 1.112 133 T CB 0.273 69.139 68.868 -0.003 0.000 1.714 133 T HN 0.332 nan 8.240 nan 0.000 0.457 134 H N -0.018 119.076 119.070 0.040 0.000 2.820 134 H HA -0.214 4.342 4.556 0.000 0.000 0.295 134 H C 0.840 176.187 175.328 0.032 0.000 1.187 134 H CA 2.084 58.150 56.048 0.030 0.000 1.144 134 H CB -1.525 28.252 29.762 0.025 0.000 1.354 134 H HN 1.434 nan 8.280 nan 0.000 0.395 135 G N 0.503 109.366 108.800 0.105 0.000 2.826 135 G HA2 -0.269 3.691 3.960 0.000 0.000 0.233 135 G HA3 -0.269 3.691 3.960 0.000 0.000 0.233 135 G C -0.116 174.831 174.900 0.078 0.000 1.296 135 G CA 0.552 45.698 45.100 0.077 0.000 1.001 135 G HN 0.947 nan 8.290 nan 0.000 0.576 136 N N -0.401 118.329 118.700 0.050 0.000 2.470 136 N HA 0.007 4.747 4.740 0.000 0.000 0.292 136 N C -0.504 174.962 175.510 -0.072 0.000 1.531 136 N CA 1.352 54.404 53.050 0.003 0.000 0.780 136 N CB -0.563 37.959 38.487 0.059 0.000 0.975 136 N HN 1.297 nan 8.380 nan 0.000 0.466 137 S N 4.986 120.632 115.700 -0.090 0.000 2.422 137 S HA 0.418 4.888 4.470 0.000 0.000 0.308 137 S C 0.403 174.906 174.600 -0.162 0.000 1.097 137 S CA -0.795 57.342 58.200 -0.106 0.000 1.099 137 S CB 1.127 64.297 63.200 -0.049 0.000 0.976 137 S HN 0.604 nan 8.310 nan 0.000 0.471 138 L N 1.505 122.591 121.223 -0.228 0.000 3.905 138 L HA -0.183 4.157 4.340 0.000 0.000 0.437 138 L C 0.550 177.298 176.870 -0.204 0.000 1.152 138 L CA 0.768 55.489 54.840 -0.199 0.000 0.935 138 L CB -3.208 38.802 42.059 -0.081 0.000 1.841 138 L HN 0.711 nan 8.230 nan 0.000 0.998 139 S N -1.715 113.794 115.700 -0.319 0.000 2.794 139 S HA 0.281 4.751 4.470 0.000 0.000 0.244 139 S C 1.199 175.724 174.600 -0.124 0.000 1.045 139 S CA -0.608 57.495 58.200 -0.162 0.000 1.114 139 S CB 0.497 63.643 63.200 -0.089 0.000 1.085 139 S HN 0.419 nan 8.310 nan 0.000 0.488 140 H N 2.934 122.027 119.070 0.037 0.000 2.775 140 H HA 0.086 4.642 4.556 0.000 0.000 0.312 140 H C 1.136 176.495 175.328 0.052 0.000 1.033 140 H CA 0.770 56.842 56.048 0.041 0.000 1.267 140 H CB -0.340 29.444 29.762 0.037 0.000 1.555 140 H HN 0.390 nan 8.280 nan 0.000 0.725 141 R N 1.791 122.425 120.500 0.224 0.000 2.608 141 R HA 0.419 4.759 4.340 0.000 0.000 0.277 141 R C -0.552 175.833 176.300 0.143 0.000 1.341 141 R CA -0.214 55.982 56.100 0.159 0.000 1.199 141 R CB -0.128 30.255 30.300 0.138 0.000 1.156 141 R HN 0.127 nan 8.270 nan 0.000 0.558 142 V N -0.988 119.006 119.914 0.134 0.000 3.147 142 V HA 0.458 4.578 4.120 0.000 0.000 0.306 142 V C -2.194 173.992 176.094 0.153 0.000 1.209 142 V CA -2.219 60.157 62.300 0.127 0.000 1.023 142 V CB 1.960 33.828 31.823 0.075 0.000 1.059 142 V HN 0.245 nan 8.190 nan 0.000 0.435 143 P HA 0.107 nan 4.420 nan 0.000 0.211 143 P C 0.771 178.114 177.300 0.072 0.000 1.181 143 P CA 2.385 65.610 63.100 0.208 0.000 0.929 143 P CB -0.377 31.438 31.700 0.192 0.000 0.789 144 G N -0.319 108.508 108.800 0.045 0.000 3.379 144 G HA2 0.014 3.974 3.960 0.000 0.000 0.653 144 G HA3 0.014 3.974 3.960 0.000 0.000 0.653 144 G C -0.114 174.772 174.900 -0.023 0.000 0.872 144 G CA -0.150 44.951 45.100 0.003 0.000 0.754 144 G HN 0.528 nan 8.290 nan 0.000 0.467 145 S N 0.141 115.830 115.700 -0.018 0.000 3.388 145 S HA -0.190 4.280 4.470 0.000 0.000 0.569 145 S C 1.375 175.959 174.600 -0.027 0.000 0.676 145 S CA 1.356 59.539 58.200 -0.028 0.000 1.373 145 S CB -1.114 62.061 63.200 -0.042 0.000 1.106 145 S HN 2.112 nan 8.310 nan 0.000 0.833 146 I N 2.429 122.989 120.570 -0.016 0.000 3.939 146 I HA 0.528 4.698 4.170 0.000 0.000 0.313 146 I C 1.200 177.303 176.117 -0.023 0.000 1.274 146 I CA 0.261 61.557 61.300 -0.006 0.000 1.301 146 I CB 0.139 38.143 38.000 0.008 0.000 1.105 146 I HN 0.577 nan 8.210 nan 0.000 0.427 147 G N 0.719 109.493 108.800 -0.042 0.000 3.252 147 G HA2 0.495 4.455 3.960 0.000 0.000 0.181 147 G HA3 0.495 4.455 3.960 0.000 0.000 0.181 147 G C -0.060 174.810 174.900 -0.050 0.000 1.187 147 G CA 0.054 45.111 45.100 -0.072 0.000 0.886 147 G HN 0.194 nan 8.290 nan 0.000 0.615 148 Q N -1.533 118.227 119.800 -0.067 0.000 2.274 148 Q HA 0.308 4.648 4.340 0.000 0.000 0.172 148 Q C 0.224 176.200 176.000 -0.041 0.000 0.613 148 Q CA -0.121 55.660 55.803 -0.036 0.000 0.789 148 Q CB 0.762 29.494 28.738 -0.010 0.000 1.125 148 Q HN 0.448 nan 8.270 nan 0.000 0.501 149 N N -0.759 117.910 118.700 -0.051 0.000 3.632 149 N HA -0.014 4.726 4.740 0.000 0.000 0.361 149 N C 0.340 175.820 175.510 -0.050 0.000 1.476 149 N CA 0.097 53.121 53.050 -0.043 0.000 0.783 149 N CB 0.281 38.752 38.487 -0.026 0.000 2.639 149 N HN 0.139 nan 8.380 nan 0.000 0.512 150 Q N 0.334 120.113 119.800 -0.035 0.000 2.030 150 Q HA -0.103 4.237 4.340 0.000 0.000 0.204 150 Q C 1.051 177.033 176.000 -0.031 0.000 0.986 150 Q CA 2.915 58.699 55.803 -0.032 0.000 0.843 150 Q CB -0.462 28.263 28.738 -0.021 0.000 0.904 150 Q HN 0.690 nan 8.270 nan 0.000 0.420 151 T N 1.360 115.903 114.554 -0.018 0.000 2.565 151 T HA -0.190 4.160 4.350 0.000 0.000 0.265 151 T C -0.749 173.944 174.700 -0.010 0.000 1.082 151 T CA 2.150 64.248 62.100 -0.005 0.000 1.173 151 T CB -1.280 67.594 68.868 0.011 0.000 0.864 151 T HN 0.415 nan 8.240 nan 0.000 0.425 152 P HA 0.065 nan 4.420 nan 0.000 0.215 152 P C 1.386 178.596 177.300 -0.149 0.000 1.157 152 P CA 1.700 64.743 63.100 -0.095 0.000 0.863 152 P CB -0.433 31.155 31.700 -0.188 0.000 0.787 153 G N -0.560 108.161 108.800 -0.131 0.000 5.045 153 G HA2 -0.284 3.676 3.960 0.000 0.000 0.229 153 G HA3 -0.284 3.676 3.960 0.000 0.000 0.229 153 G C 0.453 175.263 174.900 -0.151 0.000 1.440 153 G CA 0.708 45.740 45.100 -0.112 0.000 0.936 153 G HN 0.639 nan 8.290 nan 0.000 0.690 154 K N 0.765 121.041 120.400 -0.208 0.000 2.632 154 K HA 0.721 5.041 4.320 0.000 0.000 0.267 154 K C -0.395 176.002 176.600 -0.339 0.000 1.028 154 K CA -0.247 55.914 56.287 -0.211 0.000 1.045 154 K CB 1.062 33.472 32.500 -0.150 0.000 1.400 154 K HN 0.675 nan 8.250 nan 0.000 0.522 155 V N 2.219 121.982 119.914 -0.251 0.000 2.293 155 V HA 0.220 4.340 4.120 0.000 0.000 0.275 155 V C -0.499 175.502 176.094 -0.155 0.000 1.021 155 V CA -0.811 61.346 62.300 -0.239 0.000 0.815 155 V CB -0.205 31.556 31.823 -0.103 0.000 1.025 155 V HN 0.489 nan 8.190 nan 0.000 0.448 156 F N 3.313 123.253 119.950 -0.017 0.000 2.647 156 F HA -0.002 4.525 4.527 0.000 0.000 0.363 156 F C 1.371 177.158 175.800 -0.023 0.000 1.130 156 F CA 0.252 58.240 58.000 -0.020 0.000 1.351 156 F CB 0.154 39.139 39.000 -0.025 0.000 1.026 156 F HN 0.394 nan 8.300 nan 0.000 0.607 157 K N 1.158 121.675 120.400 0.195 0.000 2.230 157 K HA 0.350 4.670 4.320 0.000 0.000 0.253 157 K C 1.255 177.889 176.600 0.057 0.000 1.008 157 K CA 0.387 56.729 56.287 0.091 0.000 0.910 157 K CB 0.034 32.575 32.500 0.068 0.000 0.994 157 K HN 0.856 nan 8.250 nan 0.000 0.495 158 G N 0.525 109.338 108.800 0.023 0.000 2.245 158 G HA2 -0.284 3.676 3.960 0.000 0.000 0.264 158 G HA3 -0.284 3.676 3.960 0.000 0.000 0.264 158 G C 0.242 175.090 174.900 -0.087 0.000 0.985 158 G CA 0.193 45.282 45.100 -0.020 0.000 0.625 158 G HN 0.470 nan 8.290 nan 0.000 0.536 159 K N 2.112 122.488 120.400 -0.039 0.000 2.366 159 K HA 0.033 4.353 4.320 0.000 0.000 0.272 159 K C 0.799 177.297 176.600 -0.170 0.000 1.151 159 K CA 0.558 56.806 56.287 -0.065 0.000 1.173 159 K CB -0.114 32.392 32.500 0.010 0.000 0.853 159 K HN 0.571 nan 8.250 nan 0.000 0.473 160 K N 5.217 125.368 120.400 -0.414 0.000 2.484 160 K HA -0.011 4.309 4.320 0.000 0.000 0.280 160 K C 0.451 176.839 176.600 -0.354 0.000 1.013 160 K CA 0.581 56.311 56.287 -0.929 0.000 1.029 160 K CB 0.062 31.465 32.500 -1.828 0.000 0.902 160 K HN 0.574 nan 8.250 nan 0.000 0.481 161 M N 0.004 119.594 119.600 -0.016 0.000 2.522 161 M HA 0.358 4.838 4.480 0.000 0.000 0.171 161 M C -0.607 175.832 176.300 0.231 0.000 0.944 161 M CA -0.572 54.816 55.300 0.148 0.000 0.844 161 M CB 0.881 33.544 32.600 0.105 0.000 2.871 161 M HN 0.725 nan 8.290 nan 0.000 0.391 162 A N 1.947 124.908 122.820 0.235 0.000 6.152 162 A HA 0.237 4.557 4.320 0.000 0.000 0.308 162 A C 0.809 178.438 177.584 0.075 0.000 1.919 162 A CA 1.690 53.792 52.037 0.109 0.000 0.811 162 A CB -2.121 16.933 19.000 0.089 0.000 1.220 162 A HN 3.110 nan 8.150 nan 0.000 0.409 163 G N -2.527 106.274 108.800 0.002 0.000 3.039 163 G HA2 0.458 4.418 3.960 0.000 0.000 0.686 163 G HA3 0.458 4.418 3.960 0.000 0.000 0.686 163 G C -0.333 174.496 174.900 -0.118 0.000 1.066 163 G CA 0.876 45.962 45.100 -0.024 0.000 0.774 163 G HN 2.616 nan 8.290 nan 0.000 0.591 164 Q N 0.413 120.144 119.800 -0.116 0.000 3.536 164 Q HA 0.010 4.350 4.340 0.000 0.000 0.380 164 Q C 0.272 176.122 176.000 -0.250 0.000 1.165 164 Q CA 1.761 57.464 55.803 -0.167 0.000 1.018 164 Q CB -0.003 28.672 28.738 -0.104 0.000 1.272 164 Q HN 0.994 nan 8.270 nan 0.000 0.564 165 M N 4.623 124.010 119.600 -0.355 0.000 2.078 165 M HA 0.601 5.081 4.480 0.000 0.000 0.320 165 M C -0.079 176.038 176.300 -0.305 0.000 0.969 165 M CA 0.692 55.751 55.300 -0.401 0.000 0.929 165 M CB 0.784 33.036 32.600 -0.580 0.000 1.504 165 M HN 0.899 nan 8.290 nan 0.000 0.419 166 G N 2.827 111.495 108.800 -0.219 0.000 2.331 166 G HA2 -0.130 3.830 3.960 0.000 0.000 0.479 166 G HA3 -0.130 3.830 3.960 0.000 0.000 0.479 166 G C -1.204 173.634 174.900 -0.104 0.000 1.262 166 G CA -0.909 44.102 45.100 -0.149 0.000 1.029 166 G HN 0.790 nan 8.290 nan 0.000 0.487 167 N N 1.123 119.781 118.700 -0.071 0.000 2.607 167 N HA -0.127 4.613 4.740 0.000 0.000 0.285 167 N C -0.155 175.329 175.510 -0.043 0.000 1.151 167 N CA 2.267 55.289 53.050 -0.046 0.000 0.749 167 N CB -1.106 37.356 38.487 -0.041 0.000 0.923 167 N HN 1.243 nan 8.380 nan 0.000 0.552 168 E N -1.250 118.928 120.200 -0.037 0.000 2.597 168 E HA 0.279 4.629 4.350 0.000 0.000 0.310 168 E C 0.415 177.002 176.600 -0.021 0.000 0.970 168 E CA -0.933 55.449 56.400 -0.030 0.000 0.819 168 E CB 1.253 30.927 29.700 -0.042 0.000 1.267 168 E HN 0.055 nan 8.360 nan 0.000 0.411 169 R N 0.817 121.311 120.500 -0.009 0.000 2.402 169 R HA -0.288 4.053 4.340 0.000 0.000 0.201 169 R C 0.640 176.935 176.300 -0.007 0.000 1.053 169 R CA 2.932 59.031 56.100 -0.002 0.000 0.698 169 R CB -1.679 28.622 30.300 0.001 0.000 0.892 169 R HN 1.205 nan 8.270 nan 0.000 0.355 170 V N -2.208 117.700 119.914 -0.010 0.000 3.666 170 V HA -0.245 3.875 4.120 0.000 0.000 0.517 170 V C -0.053 176.035 176.094 -0.009 0.000 0.682 170 V CA 1.292 63.584 62.300 -0.013 0.000 2.067 170 V CB -1.056 30.753 31.823 -0.023 0.000 2.480 170 V HN 0.712 nan 8.190 nan 0.000 0.513 171 T N 2.993 117.543 114.554 -0.007 0.000 2.906 171 T HA 0.823 5.173 4.350 0.000 0.000 0.283 171 T C 0.664 175.356 174.700 -0.012 0.000 1.098 171 T CA 0.327 62.423 62.100 -0.006 0.000 0.960 171 T CB 1.637 70.505 68.868 -0.000 0.000 1.776 171 T HN 1.491 nan 8.240 nan 0.000 0.594 172 V N -0.492 119.413 119.914 -0.014 0.000 3.221 172 V HA 0.303 4.423 4.120 0.000 0.000 0.254 172 V C -0.056 176.026 176.094 -0.020 0.000 1.586 172 V CA -0.230 62.059 62.300 -0.019 0.000 1.074 172 V CB -0.146 31.661 31.823 -0.026 0.000 0.912 172 V HN 0.957 nan 8.190 nan 0.000 0.426 173 Q N 0.241 120.029 119.800 -0.020 0.000 1.479 173 Q HA -0.268 4.072 4.340 0.000 0.000 0.072 173 Q C 0.616 176.598 176.000 -0.030 0.000 1.246 173 Q CA 0.822 56.613 55.803 -0.020 0.000 0.195 173 Q CB -1.120 27.610 28.738 -0.012 0.000 5.079 173 Q HN 0.654 nan 8.270 nan 0.000 0.297 174 S N -0.447 115.234 115.700 -0.032 0.000 4.054 174 S HA -0.287 4.183 4.470 0.000 0.000 0.618 174 S C 0.004 174.571 174.600 -0.055 0.000 2.026 174 S CA 1.446 59.622 58.200 -0.039 0.000 4.205 174 S CB -0.821 62.361 63.200 -0.030 0.000 0.233 174 S HN 1.359 nan 8.310 nan 0.000 0.612 175 L N 0.659 121.852 121.223 -0.051 0.000 2.619 175 L HA -0.126 4.214 4.340 0.000 0.000 0.533 175 L C -0.371 176.455 176.870 -0.073 0.000 1.002 175 L CA 0.515 55.318 54.840 -0.061 0.000 1.266 175 L CB -0.481 41.538 42.059 -0.067 0.000 1.549 175 L HN 0.711 nan 8.230 nan 0.000 0.778 176 D N 2.359 122.721 120.400 -0.064 0.000 2.357 176 D HA 0.386 5.026 4.640 0.000 0.000 0.242 176 D C 0.196 176.448 176.300 -0.079 0.000 1.153 176 D CA -0.045 53.916 54.000 -0.065 0.000 0.918 176 D CB 1.340 42.111 40.800 -0.050 0.000 1.181 176 D HN 0.327 nan 8.370 nan 0.000 0.435 177 V N 0.112 119.977 119.914 -0.081 0.000 2.277 177 V HA 0.141 4.261 4.120 0.000 0.000 0.269 177 V C 1.301 177.363 176.094 -0.053 0.000 1.036 177 V CA -0.748 61.501 62.300 -0.086 0.000 0.821 177 V CB 0.498 32.254 31.823 -0.111 0.000 1.052 177 V HN 0.340 nan 8.190 nan 0.000 0.462 178 V N 3.861 123.746 119.914 -0.047 0.000 2.214 178 V HA -0.093 4.027 4.120 0.000 0.000 0.247 178 V C 1.284 177.366 176.094 -0.020 0.000 1.051 178 V CA 1.768 64.048 62.300 -0.033 0.000 1.003 178 V CB -0.689 31.114 31.823 -0.034 0.000 0.635 178 V HN 0.914 nan 8.190 nan 0.000 0.447 179 R N -1.089 119.402 120.500 -0.016 0.000 2.621 179 R HA 0.527 4.867 4.340 0.000 0.000 0.284 179 R C -1.139 175.166 176.300 0.008 0.000 0.998 179 R CA -0.487 55.613 56.100 -0.001 0.000 0.895 179 R CB 2.410 32.712 30.300 0.003 0.000 1.195 179 R HN 0.094 nan 8.270 nan 0.000 0.450 180 V N 0.926 120.854 119.914 0.024 0.000 2.993 180 V HA 0.011 4.131 4.120 0.000 0.000 0.377 180 V C 0.110 176.230 176.094 0.043 0.000 1.318 180 V CA -0.293 62.039 62.300 0.053 0.000 1.312 180 V CB -0.062 31.812 31.823 0.085 0.000 1.342 180 V HN 0.633 nan 8.190 nan 0.000 0.544 181 D N 2.444 122.860 120.400 0.027 0.000 2.359 181 D HA 0.243 4.883 4.640 0.000 0.000 0.273 181 D C 0.818 177.130 176.300 0.019 0.000 1.362 181 D CA 0.649 54.661 54.000 0.020 0.000 1.010 181 D CB 0.976 41.785 40.800 0.015 0.000 1.090 181 D HN 0.434 nan 8.370 nan 0.000 0.521 182 A N 4.165 126.995 122.820 0.016 0.000 2.847 182 A HA 0.236 4.556 4.320 0.000 0.000 0.194 182 A C 1.246 178.833 177.584 0.005 0.000 1.893 182 A CA 1.123 53.165 52.037 0.009 0.000 0.983 182 A CB -0.312 18.688 19.000 -0.000 0.000 1.762 182 A HN 0.653 nan 8.150 nan 0.000 0.802 183 E N -1.752 118.448 120.200 0.000 0.000 4.312 183 E HA -0.358 3.992 4.350 0.000 0.000 0.192 183 E C 1.238 177.838 176.600 0.001 0.000 1.286 183 E CA 2.438 58.838 56.400 0.000 0.000 2.287 183 E CB -1.122 28.579 29.700 0.002 0.000 1.864 183 E HN 0.785 nan 8.360 nan 0.000 0.348 184 R N 2.134 122.636 120.500 0.003 0.000 2.313 184 R HA 0.196 4.536 4.340 0.000 0.000 0.199 184 R C -0.227 176.075 176.300 0.004 0.000 0.958 184 R CA 0.638 56.740 56.100 0.004 0.000 1.047 184 R CB -0.456 29.848 30.300 0.006 0.000 0.955 184 R HN 0.286 nan 8.270 nan 0.000 0.481 185 N N 0.512 119.214 118.700 0.004 0.000 2.681 185 N HA -0.161 4.579 4.740 0.000 0.000 0.259 185 N C -1.362 174.154 175.510 0.009 0.000 1.066 185 N CA 0.752 53.804 53.050 0.004 0.000 0.717 185 N CB -0.865 37.622 38.487 -0.001 0.000 0.885 185 N HN 0.183 nan 8.380 nan 0.000 0.547 186 L N 0.570 121.803 121.223 0.016 0.000 2.354 186 L HA 0.751 5.091 4.340 0.000 0.000 0.264 186 L C -0.521 176.367 176.870 0.030 0.000 1.008 186 L CA -0.854 53.997 54.840 0.018 0.000 0.819 186 L CB 1.955 44.021 42.059 0.012 0.000 1.339 186 L HN 0.282 nan 8.230 nan 0.000 0.420 187 L N 3.061 124.298 121.223 0.023 0.000 2.541 187 L HA 0.580 4.920 4.340 0.000 0.000 0.266 187 L C -1.878 174.985 176.870 -0.012 0.000 0.966 187 L CA -0.161 54.692 54.840 0.021 0.000 0.871 187 L CB 1.418 43.505 42.059 0.048 0.000 1.232 187 L HN 0.376 nan 8.230 nan 0.000 0.408 188 L N 5.714 126.925 121.223 -0.021 0.000 2.309 188 L HA 0.855 5.195 4.340 0.000 0.000 0.282 188 L C 0.115 176.954 176.870 -0.052 0.000 1.036 188 L CA -1.001 53.819 54.840 -0.032 0.000 0.806 188 L CB 1.730 43.775 42.059 -0.024 0.000 1.220 188 L HN 0.570 nan 8.230 nan 0.000 0.429 189 V N -0.534 119.346 119.914 -0.057 0.000 3.182 189 V HA 0.513 4.633 4.120 0.000 0.000 0.311 189 V C 0.876 176.935 176.094 -0.058 0.000 1.221 189 V CA -0.884 61.375 62.300 -0.068 0.000 1.060 189 V CB 1.900 33.677 31.823 -0.077 0.000 1.164 189 V HN 0.597 nan 8.190 nan 0.000 0.466 190 K N 0.556 120.921 120.400 -0.059 0.000 2.097 190 K HA 0.219 4.539 4.320 0.000 0.000 0.206 190 K C 0.766 177.335 176.600 -0.052 0.000 1.049 190 K CA 1.544 57.798 56.287 -0.054 0.000 0.933 190 K CB -0.489 31.981 32.500 -0.050 0.000 0.717 190 K HN 1.549 nan 8.250 nan 0.000 0.442 191 G N -1.767 107.004 108.800 -0.049 0.000 2.375 191 G HA2 0.328 4.288 3.960 0.000 0.000 0.663 191 G HA3 0.328 4.288 3.960 0.000 0.000 0.663 191 G C -1.175 173.702 174.900 -0.037 0.000 1.391 191 G CA -0.122 44.952 45.100 -0.043 0.000 0.949 191 G HN 0.647 nan 8.290 nan 0.000 0.646 192 A N -1.742 121.058 122.820 -0.033 0.000 2.102 192 A HA 0.475 4.795 4.320 0.000 0.000 0.249 192 A C 0.681 178.249 177.584 -0.028 0.000 1.348 192 A CA 1.093 53.114 52.037 -0.028 0.000 0.694 192 A CB -1.884 17.100 19.000 -0.026 0.000 1.175 192 A HN 2.650 nan 8.150 nan 0.000 0.287 193 V N 0.339 120.237 119.914 -0.026 0.000 2.876 193 V HA 0.991 5.111 4.120 0.000 0.000 0.312 193 V C -1.695 174.386 176.094 -0.021 0.000 1.085 193 V CA -1.627 60.658 62.300 -0.026 0.000 0.945 193 V CB 1.881 33.687 31.823 -0.029 0.000 1.017 193 V HN 0.898 nan 8.190 nan 0.000 0.428 194 P HA 0.408 nan 4.420 nan 0.000 0.272 194 P C 0.391 177.683 177.300 -0.014 0.000 1.243 194 P CA 1.522 64.611 63.100 -0.018 0.000 0.803 194 P CB 0.242 31.931 31.700 -0.018 0.000 0.974 195 G N -1.290 107.503 108.800 -0.011 0.000 2.663 195 G HA2 0.294 4.254 3.960 0.000 0.000 0.686 195 G HA3 0.294 4.254 3.960 0.000 0.000 0.686 195 G C -0.679 174.218 174.900 -0.005 0.000 1.288 195 G CA -0.242 44.855 45.100 -0.006 0.000 0.836 195 G HN 0.701 nan 8.290 nan 0.000 0.584 196 A N 0.686 123.506 122.820 -0.000 0.000 3.308 196 A HA 0.849 5.169 4.320 0.000 0.000 0.275 196 A C 0.678 178.265 177.584 0.004 0.000 0.950 196 A CA 1.033 53.071 52.037 0.001 0.000 0.987 196 A CB -0.270 18.732 19.000 0.004 0.000 1.146 196 A HN 2.570 nan 8.150 nan 0.000 0.488 197 T N -0.849 113.705 114.554 0.001 0.000 0.541 197 T HA 0.174 4.524 4.350 0.000 0.000 0.774 197 T C 1.549 176.253 174.700 0.007 0.000 0.992 197 T CA 1.264 63.365 62.100 0.003 0.000 4.077 197 T CB -1.059 67.811 68.868 0.004 0.000 2.303 197 T HN 2.374 nan 8.240 nan 0.000 0.398 198 G N 1.680 110.484 108.800 0.007 0.000 2.353 198 G HA2 -0.326 3.634 3.960 0.000 0.000 0.258 198 G HA3 -0.326 3.634 3.960 0.000 0.000 0.258 198 G C 0.358 175.269 174.900 0.019 0.000 1.013 198 G CA 0.669 45.777 45.100 0.014 0.000 0.622 198 G HN 1.702 nan 8.290 nan 0.000 0.535 199 S N 2.125 117.834 115.700 0.015 0.000 2.516 199 S HA 0.379 4.849 4.470 0.000 0.000 0.282 199 S C 0.081 174.689 174.600 0.013 0.000 1.286 199 S CA -0.269 57.944 58.200 0.021 0.000 1.066 199 S CB 0.902 64.111 63.200 0.014 0.000 0.884 199 S HN 0.367 nan 8.310 nan 0.000 0.491 200 D N 2.484 122.904 120.400 0.033 0.000 2.493 200 D HA 0.232 4.872 4.640 0.000 0.000 0.240 200 D C -0.048 176.225 176.300 -0.045 0.000 1.142 200 D CA 0.521 54.516 54.000 -0.009 0.000 0.872 200 D CB 0.258 41.117 40.800 0.098 0.000 1.173 200 D HN 0.324 nan 8.370 nan 0.000 0.467 201 L N 1.644 122.799 121.223 -0.112 0.000 2.354 201 L HA 0.540 4.880 4.340 0.000 0.000 0.264 201 L C -0.417 176.377 176.870 -0.127 0.000 1.008 201 L CA -1.123 53.667 54.840 -0.085 0.000 0.819 201 L CB 1.587 43.615 42.059 -0.052 0.000 1.339 201 L HN 0.114 nan 8.230 nan 0.000 0.420 202 I N 2.273 122.809 120.570 -0.055 0.000 2.555 202 I HA 0.221 4.391 4.170 0.000 0.000 0.275 202 I C -0.244 175.923 176.117 0.083 0.000 1.082 202 I CA -0.173 61.134 61.300 0.011 0.000 1.167 202 I CB 1.577 39.581 38.000 0.006 0.000 1.312 202 I HN 0.204 nan 8.210 nan 0.000 0.493 203 V N 7.539 127.509 119.914 0.092 0.000 2.406 203 V HA 0.629 4.749 4.120 0.000 0.000 0.272 203 V C -0.173 176.022 176.094 0.168 0.000 1.043 203 V CA 0.059 62.398 62.300 0.063 0.000 0.915 203 V CB 0.657 32.477 31.823 -0.005 0.000 0.988 203 V HN 0.781 nan 8.190 nan 0.000 0.466 204 K N 6.854 127.318 120.400 0.106 0.000 2.480 204 K HA 0.726 5.046 4.320 0.000 0.000 0.258 204 K C -3.097 173.529 176.600 0.042 0.000 0.990 204 K CA -2.186 54.209 56.287 0.180 0.000 0.857 204 K CB 2.059 34.701 32.500 0.237 0.000 1.384 204 K HN 0.326 nan 8.250 nan 0.000 0.446 205 P HA -0.066 nan 4.420 nan 0.000 0.264 205 P C -0.347 176.962 177.300 0.014 0.000 1.193 205 P CA 0.150 63.266 63.100 0.027 0.000 0.763 205 P CB 0.637 32.394 31.700 0.095 0.000 0.810 206 A N 3.959 126.767 122.820 -0.020 0.000 2.567 206 A HA 0.084 4.404 4.320 0.000 0.000 0.240 206 A C 1.668 179.257 177.584 0.008 0.000 1.053 206 A CA 0.132 52.162 52.037 -0.011 0.000 0.755 206 A CB -0.304 18.681 19.000 -0.026 0.000 0.978 206 A HN 0.545 nan 8.150 nan 0.000 0.507 207 V N 0.763 120.686 119.914 0.014 0.000 2.548 207 V HA -0.004 4.116 4.120 0.000 0.000 0.249 207 V C 0.881 176.982 176.094 0.011 0.000 1.055 207 V CA 1.454 63.765 62.300 0.019 0.000 1.065 207 V CB -0.942 30.894 31.823 0.023 0.000 0.681 207 V HN 0.701 nan 8.190 nan 0.000 0.462 208 K N 0.491 120.894 120.400 0.005 0.000 2.109 208 K HA 0.716 5.036 4.320 0.000 0.000 0.243 208 K C 0.542 177.141 176.600 -0.002 0.000 1.006 208 K CA -0.054 56.234 56.287 0.002 0.000 0.917 208 K CB 1.280 33.780 32.500 -0.001 0.000 1.081 208 K HN 0.453 nan 8.250 nan 0.000 0.468 209 A N 0.000 122.819 122.820 -0.002 0.000 2.254 209 A HA 0.000 4.320 4.320 0.000 0.000 0.244 209 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 209 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486