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 1ve4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRRFALTVAL PKGRMFREAY EVLKRAGLDL PEVXXXXXLL HGKEGGVALL DATA SEQUENCE ELRNKDVPIY VDLGIAEIGV VGKDVLLDSG RDLFEPVDLG FGACRLSLIR DATA SEQUENCE RPGDTGPIRR VATKYPNFTA RLLKERGWAA DVVELSGNIE LAAVTGLADA DATA SEQUENCE VVDVVQTGAT LRAAGLVEVE VLAHSTARLV VNRQALKLKR AVLKPLIQRL DATA SEQUENCE RELSGS 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 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.384 55.300 0.139 0.000 0.988 1 M CB 0.000 32.740 32.600 0.234 0.000 1.302 2 R N 0.830 121.330 120.500 0.001 0.000 2.120 2 R HA -0.107 4.233 4.340 0.001 0.000 0.234 2 R C 1.863 178.108 176.300 -0.091 0.000 1.123 2 R CA 1.827 57.911 56.100 -0.027 0.000 0.975 2 R CB -0.196 30.085 30.300 -0.032 0.000 0.866 2 R HN 0.567 nan 8.270 nan 0.000 0.446 3 R N -0.057 120.301 120.500 -0.236 0.000 2.307 3 R HA 0.034 4.374 4.340 0.001 0.000 0.199 3 R C -0.259 175.738 176.300 -0.504 0.000 1.000 3 R CA 0.591 56.437 56.100 -0.424 0.000 1.023 3 R CB 0.124 30.041 30.300 -0.638 0.000 0.908 3 R HN 0.028 nan 8.270 nan 0.000 0.473 4 F N -0.937 119.031 119.950 0.029 0.000 2.546 4 F HA 0.510 5.037 4.527 0.000 0.000 0.320 4 F C 1.133 176.950 175.800 0.028 0.000 1.076 4 F CA -1.095 56.923 58.000 0.031 0.000 0.928 4 F CB 1.879 40.902 39.000 0.038 0.000 1.189 4 F HN -0.151 nan 8.300 nan 0.000 0.465 5 A N 1.799 124.758 122.820 0.230 0.000 1.933 5 A HA 0.103 4.423 4.320 0.001 0.000 0.218 5 A C -0.023 177.632 177.584 0.118 0.000 1.175 5 A CA 1.406 53.521 52.037 0.129 0.000 0.628 5 A CB -0.129 18.927 19.000 0.094 0.000 0.814 5 A HN 0.549 nan 8.150 nan 0.000 0.444 6 L N -2.090 119.212 121.223 0.132 0.000 2.549 6 L HA 0.474 4.815 4.340 0.001 0.000 0.259 6 L C -1.343 175.572 176.870 0.076 0.000 0.934 6 L CA 0.110 55.005 54.840 0.091 0.000 0.865 6 L CB 2.387 44.473 42.059 0.045 0.000 1.352 6 L HN -0.057 nan 8.230 nan 0.000 0.410 7 T N 3.337 117.939 114.554 0.080 0.000 2.815 7 T HA 0.634 4.984 4.350 0.001 0.000 0.289 7 T C -0.897 173.821 174.700 0.031 0.000 1.000 7 T CA -0.390 61.737 62.100 0.045 0.000 0.958 7 T CB 1.377 70.328 68.868 0.138 0.000 0.944 7 T HN 0.285 nan 8.240 nan 0.000 0.442 8 V N 2.876 122.786 119.914 -0.006 0.000 2.398 8 V HA 0.702 4.822 4.120 0.001 0.000 0.286 8 V C 0.326 176.427 176.094 0.012 0.000 1.026 8 V CA -1.007 61.295 62.300 0.003 0.000 0.868 8 V CB 1.277 33.089 31.823 -0.019 0.000 0.982 8 V HN 1.039 nan 8.190 nan 0.000 0.443 9 A N 6.998 129.828 122.820 0.017 0.000 2.260 9 A HA 0.780 5.101 4.320 0.001 0.000 0.312 9 A C -0.544 177.060 177.584 0.033 0.000 1.321 9 A CA -0.318 51.718 52.037 -0.002 0.000 0.928 9 A CB 0.075 19.069 19.000 -0.010 0.000 1.158 9 A HN 0.806 nan 8.150 nan 0.000 0.542 10 L N 4.197 125.470 121.223 0.082 0.000 2.330 10 L HA 0.555 4.896 4.340 0.001 0.000 0.271 10 L C -2.234 174.759 176.870 0.205 0.000 1.013 10 L CA -2.306 52.622 54.840 0.146 0.000 0.816 10 L CB 2.750 44.913 42.059 0.173 0.000 1.287 10 L HN 0.475 nan 8.230 nan 0.000 0.435 11 P HA 0.198 nan 4.420 nan 0.000 0.292 11 P C -1.530 175.932 177.300 0.270 0.000 1.326 11 P CA -0.785 62.428 63.100 0.188 0.000 0.787 11 P CB 0.991 32.777 31.700 0.143 0.000 0.903 12 K N 2.297 122.769 120.400 0.121 0.000 2.382 12 K HA 0.615 4.936 4.320 0.001 0.000 0.275 12 K C 1.015 177.634 176.600 0.032 0.000 1.009 12 K CA -0.150 56.123 56.287 -0.024 0.000 0.970 12 K CB -0.341 32.067 32.500 -0.153 0.000 0.934 12 K HN 0.808 nan 8.250 nan 0.000 0.479 13 G N 1.212 110.026 108.800 0.023 0.000 2.297 13 G HA2 -0.209 3.751 3.960 0.001 0.000 0.209 13 G HA3 -0.209 3.751 3.960 0.001 0.000 0.209 13 G C 0.355 175.312 174.900 0.095 0.000 1.267 13 G CA -0.276 44.852 45.100 0.046 0.000 1.127 13 G HN 0.728 nan 8.290 nan 0.000 0.498 14 R N 0.037 120.588 120.500 0.084 0.000 2.139 14 R HA -0.003 4.337 4.340 0.001 0.000 0.243 14 R C 2.309 178.680 176.300 0.119 0.000 1.145 14 R CA 2.433 58.585 56.100 0.087 0.000 0.976 14 R CB -0.383 29.963 30.300 0.077 0.000 0.866 14 R HN 0.501 nan 8.270 nan 0.000 0.449 15 M N -0.220 119.485 119.600 0.175 0.000 2.502 15 M HA 0.109 4.589 4.480 0.001 0.000 0.243 15 M C 1.372 177.783 176.300 0.184 0.000 1.130 15 M CA 0.301 55.746 55.300 0.242 0.000 1.055 15 M CB -0.043 32.767 32.600 0.350 0.000 1.457 15 M HN 0.056 nan 8.290 nan 0.000 0.488 16 F N 2.303 122.279 119.950 0.042 0.000 2.043 16 F HA -0.255 4.273 4.527 0.001 0.000 0.297 16 F C 2.543 178.337 175.800 -0.010 0.000 1.121 16 F CA 1.969 59.982 58.000 0.021 0.000 1.199 16 F CB -0.163 38.829 39.000 -0.013 0.000 0.968 16 F HN -0.004 nan 8.300 nan 0.000 0.478 17 R N 0.294 120.795 120.500 0.003 0.000 2.091 17 R HA -0.184 4.157 4.340 0.001 0.000 0.238 17 R C 2.078 178.245 176.300 -0.221 0.000 1.136 17 R CA 1.966 57.999 56.100 -0.113 0.000 0.959 17 R CB -0.843 29.440 30.300 -0.028 0.000 0.856 17 R HN 0.488 nan 8.270 nan 0.000 0.437 18 E N 0.505 120.480 120.200 -0.374 0.000 2.106 18 E HA -0.114 4.237 4.350 0.001 0.000 0.192 18 E C 2.041 178.270 176.600 -0.618 0.000 0.984 18 E CA 0.984 56.978 56.400 -0.675 0.000 0.806 18 E CB -0.069 28.830 29.700 -1.336 0.000 0.750 18 E HN 0.342 nan 8.360 nan 0.000 0.458 19 A N 0.872 123.457 122.820 -0.392 0.000 1.873 19 A HA -0.210 4.111 4.320 0.001 0.000 0.215 19 A C 2.038 179.537 177.584 -0.141 0.000 1.186 19 A CA 1.302 53.316 52.037 -0.038 0.000 0.616 19 A CB -0.809 18.232 19.000 0.069 0.000 0.823 19 A HN 0.381 nan 8.150 nan 0.000 0.442 20 Y N 0.844 120.893 120.300 -0.419 0.000 2.097 20 Y HA -0.217 4.334 4.550 0.001 0.000 0.282 20 Y C 2.394 178.148 175.900 -0.244 0.000 1.152 20 Y CA 2.298 60.156 58.100 -0.403 0.000 1.136 20 Y CB -0.038 38.069 38.460 -0.589 0.000 0.975 20 Y HN 0.322 nan 8.280 nan 0.000 0.498 21 E N -0.521 119.635 120.200 -0.073 0.000 2.150 21 E HA -0.177 4.174 4.350 0.001 0.000 0.193 21 E C 2.390 178.903 176.600 -0.145 0.000 0.985 21 E CA 1.215 57.554 56.400 -0.101 0.000 0.814 21 E CB -0.796 28.872 29.700 -0.053 0.000 0.752 21 E HN 0.464 nan 8.360 nan 0.000 0.466 22 V N 0.947 120.780 119.914 -0.135 0.000 2.453 22 V HA -0.150 3.970 4.120 0.001 0.000 0.247 22 V C 2.249 178.286 176.094 -0.094 0.000 1.048 22 V CA 0.972 63.224 62.300 -0.079 0.000 1.049 22 V CB -0.225 31.600 31.823 0.004 0.000 0.672 22 V HN 0.173 nan 8.190 nan 0.000 0.457 23 L N -0.047 121.095 121.223 -0.135 0.000 2.083 23 L HA -0.186 4.154 4.340 0.001 0.000 0.209 23 L C 2.590 179.347 176.870 -0.189 0.000 1.083 23 L CA 2.140 56.890 54.840 -0.151 0.000 0.752 23 L CB -0.566 41.383 42.059 -0.183 0.000 0.899 23 L HN 0.342 nan 8.230 nan 0.000 0.433 24 K N 0.290 120.528 120.400 -0.270 0.000 2.025 24 K HA -0.164 4.156 4.320 0.001 0.000 0.207 24 K C 2.264 178.778 176.600 -0.144 0.000 1.049 24 K CA 1.172 57.307 56.287 -0.253 0.000 0.933 24 K CB 0.022 32.327 32.500 -0.324 0.000 0.714 24 K HN 0.165 nan 8.250 nan 0.000 0.438 25 R N -0.220 120.210 120.500 -0.117 0.000 2.193 25 R HA -0.065 4.275 4.340 0.001 0.000 0.229 25 R C 1.896 178.160 176.300 -0.060 0.000 1.110 25 R CA 0.992 57.047 56.100 -0.074 0.000 0.988 25 R CB -0.113 30.152 30.300 -0.059 0.000 0.871 25 R HN 0.219 nan 8.270 nan 0.000 0.458 26 A N -0.268 122.511 122.820 -0.067 0.000 2.238 26 A HA 0.204 4.524 4.320 0.001 0.000 0.208 26 A C 1.286 178.841 177.584 -0.049 0.000 1.177 26 A CA 0.881 52.888 52.037 -0.050 0.000 0.804 26 A CB 0.149 19.122 19.000 -0.046 0.000 0.823 26 A HN 0.439 nan 8.150 nan 0.000 0.482 27 G N -1.601 107.162 108.800 -0.060 0.000 2.168 27 G HA2 -0.145 3.816 3.960 0.001 0.000 0.197 27 G HA3 -0.145 3.816 3.960 0.001 0.000 0.197 27 G C -0.044 174.821 174.900 -0.059 0.000 0.997 27 G CA -0.051 45.018 45.100 -0.051 0.000 0.658 27 G HN 0.342 nan 8.290 nan 0.000 0.513 28 L N 1.475 122.647 121.223 -0.086 0.000 2.265 28 L HA 0.391 4.731 4.340 0.001 0.000 0.288 28 L C 0.047 176.847 176.870 -0.117 0.000 1.058 28 L CA -0.646 54.138 54.840 -0.093 0.000 0.809 28 L CB 1.341 43.334 42.059 -0.110 0.000 1.179 28 L HN 0.088 nan 8.230 nan 0.000 0.429 29 D N 4.496 124.847 120.400 -0.080 0.000 2.600 29 D HA 0.192 4.832 4.640 0.001 0.000 0.226 29 D C 0.151 176.400 176.300 -0.085 0.000 1.119 29 D CA -0.089 53.867 54.000 -0.074 0.000 1.051 29 D CB -0.050 40.729 40.800 -0.036 0.000 1.106 29 D HN 0.264 nan 8.370 nan 0.000 0.491 30 L N 2.935 124.064 121.223 -0.157 0.000 2.483 30 L HA 0.233 4.573 4.340 0.001 0.000 0.276 30 L C -1.383 175.471 176.870 -0.027 0.000 1.213 30 L CA -1.373 53.376 54.840 -0.151 0.000 0.843 30 L CB 0.075 41.892 42.059 -0.403 0.000 1.107 30 L HN 0.251 nan 8.230 nan 0.000 0.487 31 P HA 0.202 nan 4.420 nan 0.000 0.276 31 P C -0.526 176.844 177.300 0.117 0.000 1.252 31 P CA -0.367 62.773 63.100 0.065 0.000 0.802 31 P CB 0.521 32.253 31.700 0.054 0.000 1.035 32 E N 0.453 120.684 120.200 0.053 0.000 2.383 32 E HA 0.428 4.779 4.350 0.001 0.000 0.264 32 E C 0.372 176.852 176.600 -0.201 0.000 1.050 32 E CA -0.634 55.759 56.400 -0.011 0.000 0.896 32 E CB 0.191 29.882 29.700 -0.014 0.000 0.982 32 E HN 0.495 nan 8.360 nan 0.000 0.424 40 L N 1.236 122.179 121.223 -0.466 0.000 2.325 40 L HA 0.621 4.961 4.340 0.001 0.000 0.281 40 L C -0.804 175.733 176.870 -0.555 0.000 1.004 40 L CA 0.132 54.762 54.840 -0.351 0.000 0.823 40 L CB 0.784 42.774 42.059 -0.115 0.000 1.236 40 L HN -0.022 nan 8.230 nan 0.000 0.415 41 H N 3.693 122.728 119.070 -0.059 0.000 2.690 41 H HA 0.906 5.462 4.556 0.000 0.000 0.368 41 H C -0.143 175.071 175.328 -0.190 0.000 1.150 41 H CA -0.533 55.479 56.048 -0.061 0.000 1.174 41 H CB 2.239 31.992 29.762 -0.015 0.000 1.684 41 H HN 0.892 nan 8.280 nan 0.000 0.538 42 G N 1.500 110.295 108.800 -0.009 0.000 2.312 42 G HA2 0.110 4.070 3.960 0.001 0.000 0.347 42 G HA3 0.110 4.070 3.960 0.001 0.000 0.347 42 G C -1.454 173.547 174.900 0.169 0.000 1.564 42 G CA -1.097 43.931 45.100 -0.119 0.000 0.981 42 G HN 0.698 nan 8.290 nan 0.000 0.678 43 K N -0.094 120.444 120.400 0.230 0.000 2.221 43 K HA 0.778 5.098 4.320 0.001 0.000 0.243 43 K C -0.009 176.823 176.600 0.387 0.000 0.968 43 K CA -0.875 55.581 56.287 0.280 0.000 0.846 43 K CB 2.404 34.993 32.500 0.150 0.000 1.141 43 K HN 0.491 nan 8.250 nan 0.000 0.434 44 E N 0.581 120.911 120.200 0.216 0.000 2.608 44 E HA 0.026 4.376 4.350 0.001 0.000 0.259 44 E C 0.870 177.543 176.600 0.120 0.000 0.951 44 E CA 2.083 58.531 56.400 0.080 0.000 0.945 44 E CB -0.252 29.450 29.700 0.003 0.000 0.916 44 E HN 0.811 nan 8.360 nan 0.000 0.477 45 G N 2.518 111.386 108.800 0.114 0.000 2.189 45 G HA2 -0.253 3.707 3.960 0.001 0.000 0.267 45 G HA3 -0.253 3.707 3.960 0.001 0.000 0.267 45 G C 0.554 175.546 174.900 0.152 0.000 0.975 45 G CA 0.387 45.555 45.100 0.113 0.000 0.644 45 G HN 0.923 nan 8.290 nan 0.000 0.537 46 G N -1.433 107.503 108.800 0.227 0.000 2.702 46 G HA2 0.649 4.609 3.960 0.001 0.000 0.254 46 G HA3 0.649 4.609 3.960 0.001 0.000 0.254 46 G C -0.168 174.807 174.900 0.124 0.000 1.380 46 G CA 0.007 45.196 45.100 0.147 0.000 1.042 46 G HN 0.853 nan 8.290 nan 0.000 0.557 47 V N 0.752 120.681 119.914 0.026 0.000 2.432 47 V HA 0.571 4.691 4.120 0.001 0.000 0.275 47 V C 0.693 176.683 176.094 -0.173 0.000 1.043 47 V CA -0.326 61.950 62.300 -0.041 0.000 0.925 47 V CB 0.576 32.373 31.823 -0.044 0.000 0.985 47 V HN 0.942 nan 8.190 nan 0.000 0.466 48 A N 5.302 127.928 122.820 -0.323 0.000 2.311 48 A HA 0.928 5.248 4.320 0.001 0.000 0.334 48 A C -1.062 176.382 177.584 -0.233 0.000 1.139 48 A CA -0.587 51.110 52.037 -0.566 0.000 0.830 48 A CB 1.433 19.606 19.000 -1.379 0.000 1.234 48 A HN 0.755 nan 8.150 nan 0.000 0.483 49 L N 1.065 122.211 121.223 -0.128 0.000 2.410 49 L HA 0.693 5.033 4.340 0.001 0.000 0.270 49 L C -1.486 175.426 176.870 0.070 0.000 0.983 49 L CA -0.353 54.512 54.840 0.042 0.000 0.822 49 L CB 1.472 43.639 42.059 0.180 0.000 1.285 49 L HN 0.612 nan 8.230 nan 0.000 0.409 50 L N 4.402 125.655 121.223 0.050 0.000 2.325 50 L HA 0.493 4.833 4.340 0.001 0.000 0.281 50 L C -0.287 176.611 176.870 0.047 0.000 1.004 50 L CA -0.453 54.381 54.840 -0.010 0.000 0.823 50 L CB 1.829 43.811 42.059 -0.128 0.000 1.236 50 L HN 0.596 nan 8.230 nan 0.000 0.415 51 E N 5.366 125.592 120.200 0.044 0.000 1.963 51 E HA 0.409 4.759 4.350 0.001 0.000 0.274 51 E C -0.907 175.660 176.600 -0.056 0.000 1.061 51 E CA -0.158 56.263 56.400 0.035 0.000 0.847 51 E CB 0.863 30.534 29.700 -0.049 0.000 1.083 51 E HN 0.405 nan 8.360 nan 0.000 0.402 52 L N 1.790 122.985 121.223 -0.048 0.000 2.286 52 L HA 0.538 4.879 4.340 0.001 0.000 0.265 52 L C 0.521 177.376 176.870 -0.026 0.000 1.012 52 L CA -1.407 53.380 54.840 -0.090 0.000 0.818 52 L CB 1.119 43.065 42.059 -0.189 0.000 1.337 52 L HN 0.266 nan 8.230 nan 0.000 0.438 53 R N 1.115 121.605 120.500 -0.017 0.000 2.491 53 R HA 0.030 4.371 4.340 0.001 0.000 0.283 53 R C 0.689 177.005 176.300 0.026 0.000 1.072 53 R CA -0.168 55.936 56.100 0.007 0.000 1.048 53 R CB 0.188 30.494 30.300 0.011 0.000 0.983 53 R HN 0.555 nan 8.270 nan 0.000 0.450 54 N N 2.837 121.559 118.700 0.037 0.000 2.069 54 N HA -0.254 4.486 4.740 0.001 0.000 0.196 54 N C 1.371 176.907 175.510 0.045 0.000 1.024 54 N CA 1.919 54.998 53.050 0.049 0.000 0.869 54 N CB 0.041 38.560 38.487 0.054 0.000 1.035 54 N HN 0.544 nan 8.380 nan 0.000 0.434 55 K N -0.409 120.011 120.400 0.033 0.000 2.209 55 K HA -0.100 4.220 4.320 0.001 0.000 0.204 55 K C 0.489 177.123 176.600 0.057 0.000 1.048 55 K CA 1.471 57.776 56.287 0.029 0.000 0.940 55 K CB 0.034 32.531 32.500 -0.005 0.000 0.729 55 K HN 0.233 nan 8.250 nan 0.000 0.451 56 D N -0.019 120.427 120.400 0.077 0.000 2.333 56 D HA -0.054 4.586 4.640 0.001 0.000 0.208 56 D C 1.791 178.210 176.300 0.199 0.000 0.984 56 D CA 0.326 54.415 54.000 0.148 0.000 0.873 56 D CB 0.254 41.164 40.800 0.184 0.000 0.935 56 D HN -0.010 nan 8.370 nan 0.000 0.521 57 V N 2.016 121.997 119.914 0.112 0.000 2.282 57 V HA -0.224 3.896 4.120 0.001 0.000 0.249 57 V C -0.565 175.616 176.094 0.145 0.000 1.057 57 V CA 1.916 64.279 62.300 0.105 0.000 1.032 57 V CB -1.470 30.389 31.823 0.060 0.000 0.645 57 V HN 0.161 nan 8.190 nan 0.000 0.447 58 P HA -0.134 nan 4.420 nan 0.000 0.216 58 P C 1.763 179.129 177.300 0.109 0.000 1.150 58 P CA 1.525 64.683 63.100 0.097 0.000 0.837 58 P CB -0.053 31.691 31.700 0.073 0.000 0.786 59 I N -2.673 117.973 120.570 0.127 0.000 2.202 59 I HA -0.259 3.911 4.170 0.001 0.000 0.242 59 I C 2.138 178.291 176.117 0.059 0.000 1.091 59 I CA 1.542 62.885 61.300 0.072 0.000 1.368 59 I CB -0.755 37.268 38.000 0.038 0.000 1.058 59 I HN -0.071 nan 8.210 nan 0.000 0.410 60 Y N 0.409 120.730 120.300 0.036 0.000 2.224 60 Y HA -0.176 4.374 4.550 0.000 0.000 0.289 60 Y C 2.526 178.453 175.900 0.044 0.000 1.146 60 Y CA 1.218 59.343 58.100 0.040 0.000 1.182 60 Y CB -0.658 37.828 38.460 0.044 0.000 0.983 60 Y HN -0.084 nan 8.280 nan 0.000 0.524 61 V N -0.341 119.693 119.914 0.199 0.000 2.379 61 V HA -0.233 3.887 4.120 0.001 0.000 0.245 61 V C 1.951 178.103 176.094 0.097 0.000 1.044 61 V CA 2.013 64.391 62.300 0.132 0.000 1.036 61 V CB -0.540 31.346 31.823 0.106 0.000 0.664 61 V HN 0.295 nan 8.190 nan 0.000 0.453 62 D N 0.316 120.765 120.400 0.082 0.000 2.144 62 D HA -0.146 4.494 4.640 0.001 0.000 0.199 62 D C 1.842 178.167 176.300 0.041 0.000 0.984 62 D CA 1.315 55.350 54.000 0.060 0.000 0.834 62 D CB -0.156 40.673 40.800 0.049 0.000 0.955 62 D HN 0.392 nan 8.370 nan 0.000 0.465 63 L N -1.134 120.104 121.223 0.024 0.000 2.552 63 L HA 0.203 4.543 4.340 0.001 0.000 0.227 63 L C 1.781 178.664 176.870 0.022 0.000 1.146 63 L CA 0.543 55.384 54.840 0.002 0.000 0.858 63 L CB -0.203 41.826 42.059 -0.051 0.000 0.969 63 L HN 0.336 nan 8.230 nan 0.000 0.451 64 G N -0.163 108.668 108.800 0.052 0.000 2.179 64 G HA2 -0.290 3.670 3.960 0.001 0.000 0.260 64 G HA3 -0.290 3.670 3.960 0.001 0.000 0.260 64 G C 0.889 175.839 174.900 0.084 0.000 0.977 64 G CA 0.298 45.437 45.100 0.065 0.000 0.641 64 G HN 0.188 nan 8.290 nan 0.000 0.533 65 I N 0.992 121.621 120.570 0.097 0.000 2.286 65 I HA 0.126 4.296 4.170 0.001 0.000 0.248 65 I C 1.859 178.085 176.117 0.182 0.000 1.115 65 I CA 1.783 63.168 61.300 0.143 0.000 1.392 65 I CB -1.365 36.743 38.000 0.180 0.000 1.065 65 I HN 0.644 nan 8.210 nan 0.000 0.418 66 A N 0.282 123.213 122.820 0.185 0.000 2.331 66 A HA 0.473 4.793 4.320 0.001 0.000 0.320 66 A C 0.749 178.401 177.584 0.114 0.000 1.138 66 A CA -0.479 51.647 52.037 0.148 0.000 0.790 66 A CB 1.033 20.119 19.000 0.144 0.000 1.206 66 A HN 0.117 nan 8.150 nan 0.000 0.470 67 E N 1.066 121.322 120.200 0.094 0.000 2.152 67 E HA 0.029 4.380 4.350 0.001 0.000 0.192 67 E C 0.663 177.308 176.600 0.074 0.000 0.983 67 E CA 1.502 57.952 56.400 0.083 0.000 0.818 67 E CB -0.084 29.660 29.700 0.075 0.000 0.758 67 E HN 0.782 nan 8.360 nan 0.000 0.467 68 I N -4.162 116.443 120.570 0.058 0.000 3.074 68 I HA 0.811 4.981 4.170 0.001 0.000 0.310 68 I C -0.134 176.001 176.117 0.031 0.000 1.153 68 I CA -1.244 60.078 61.300 0.036 0.000 0.993 68 I CB 2.530 40.539 38.000 0.014 0.000 1.237 68 I HN -0.074 nan 8.210 nan 0.000 0.443 69 G N 1.887 110.696 108.800 0.015 0.000 2.646 69 G HA2 0.578 4.538 3.960 0.001 0.000 0.291 69 G HA3 0.578 4.538 3.960 0.001 0.000 0.291 69 G C -2.045 172.857 174.900 0.002 0.000 1.445 69 G CA -0.624 44.487 45.100 0.019 0.000 0.814 69 G HN 0.538 nan 8.290 nan 0.000 0.495 70 V N 0.227 120.151 119.914 0.017 0.000 2.448 70 V HA 0.784 4.905 4.120 0.001 0.000 0.295 70 V C -0.420 175.688 176.094 0.023 0.000 1.025 70 V CA -0.703 61.604 62.300 0.012 0.000 0.859 70 V CB 1.185 33.041 31.823 0.055 0.000 0.988 70 V HN 0.911 nan 8.190 nan 0.000 0.431 71 V N 3.894 123.802 119.914 -0.009 0.000 3.048 71 V HA 0.854 4.974 4.120 0.001 0.000 0.303 71 V C 0.299 176.376 176.094 -0.029 0.000 1.214 71 V CA -0.020 62.282 62.300 0.004 0.000 0.984 71 V CB 2.399 34.231 31.823 0.015 0.000 1.054 71 V HN 0.965 nan 8.190 nan 0.000 0.430 72 G N 2.731 111.526 108.800 -0.008 0.000 2.442 72 G HA2 0.290 4.251 3.960 0.001 0.000 0.249 72 G HA3 0.290 4.251 3.960 0.001 0.000 0.249 72 G C 0.423 175.301 174.900 -0.038 0.000 1.263 72 G CA 0.293 45.375 45.100 -0.030 0.000 0.846 72 G HN 1.008 nan 8.290 nan 0.000 0.555 73 K N 1.097 121.456 120.400 -0.069 0.000 2.147 73 K HA -0.147 4.173 4.320 0.001 0.000 0.205 73 K C 2.120 178.663 176.600 -0.095 0.000 1.049 73 K CA 2.092 58.335 56.287 -0.074 0.000 0.936 73 K CB -0.077 32.373 32.500 -0.084 0.000 0.722 73 K HN 0.654 nan 8.250 nan 0.000 0.446 74 D N -0.281 120.049 120.400 -0.117 0.000 2.123 74 D HA -0.155 4.485 4.640 0.001 0.000 0.196 74 D C 1.812 178.113 176.300 0.001 0.000 0.992 74 D CA 1.330 55.212 54.000 -0.198 0.000 0.833 74 D CB -0.610 40.064 40.800 -0.210 0.000 0.954 74 D HN 0.119 nan 8.370 nan 0.000 0.455 75 V N 1.025 120.993 119.914 0.090 0.000 2.358 75 V HA -0.181 3.939 4.120 0.001 0.000 0.246 75 V C 2.854 178.995 176.094 0.077 0.000 1.047 75 V CA 1.043 63.416 62.300 0.122 0.000 1.035 75 V CB -0.516 31.355 31.823 0.078 0.000 0.658 75 V HN 0.192 nan 8.190 nan 0.000 0.452 76 L N -0.726 120.518 121.223 0.035 0.000 2.083 76 L HA -0.174 4.167 4.340 0.001 0.000 0.209 76 L C 2.318 179.217 176.870 0.048 0.000 1.083 76 L CA 1.386 56.247 54.840 0.035 0.000 0.752 76 L CB -0.481 41.585 42.059 0.011 0.000 0.899 76 L HN 0.312 nan 8.230 nan 0.000 0.433 77 L N -0.473 120.760 121.223 0.017 0.000 2.362 77 L HA -0.189 4.151 4.340 0.001 0.000 0.219 77 L C 1.512 178.481 176.870 0.165 0.000 1.134 77 L CA 0.870 55.740 54.840 0.051 0.000 0.807 77 L CB -0.253 41.717 42.059 -0.148 0.000 0.927 77 L HN 0.256 nan 8.230 nan 0.000 0.447 78 D N -1.451 119.044 120.400 0.158 0.000 2.398 78 D HA -0.010 4.631 4.640 0.001 0.000 0.210 78 D C 0.713 177.095 176.300 0.138 0.000 1.094 78 D CA 0.006 54.138 54.000 0.218 0.000 0.839 78 D CB 0.507 41.492 40.800 0.309 0.000 0.963 78 D HN -0.059 nan 8.370 nan 0.000 0.506 79 S N -0.821 114.942 115.700 0.105 0.000 2.489 79 S HA 0.465 4.936 4.470 0.001 0.000 0.277 79 S C 1.186 175.830 174.600 0.072 0.000 1.230 79 S CA -0.308 57.938 58.200 0.077 0.000 1.053 79 S CB 1.224 64.463 63.200 0.066 0.000 0.955 79 S HN 0.212 nan 8.310 nan 0.000 0.488 80 G N 4.736 113.572 108.800 0.059 0.000 3.279 80 G HA2 0.191 4.152 3.960 0.001 0.000 0.230 80 G HA3 0.191 4.152 3.960 0.001 0.000 0.230 80 G C 0.361 175.288 174.900 0.044 0.000 1.230 80 G CA -0.315 44.816 45.100 0.051 0.000 0.891 80 G HN 0.636 nan 8.290 nan 0.000 0.518 81 R N -0.435 120.095 120.500 0.049 0.000 2.787 81 R HA 0.335 4.675 4.340 0.001 0.000 0.271 81 R C -1.278 175.053 176.300 0.052 0.000 0.993 81 R CA -0.838 55.289 56.100 0.046 0.000 0.993 81 R CB 1.385 31.713 30.300 0.046 0.000 1.155 81 R HN 0.054 nan 8.270 nan 0.000 0.486 82 D N 2.300 122.730 120.400 0.051 0.000 2.494 82 D HA 0.169 4.809 4.640 0.001 0.000 0.217 82 D C -0.813 175.534 176.300 0.078 0.000 1.153 82 D CA -0.081 53.955 54.000 0.059 0.000 0.954 82 D CB 0.166 40.995 40.800 0.048 0.000 1.034 82 D HN 0.204 nan 8.370 nan 0.000 0.518 83 L N 3.121 124.396 121.223 0.088 0.000 2.317 83 L HA 0.406 4.746 4.340 0.001 0.000 0.281 83 L C -0.143 176.827 176.870 0.167 0.000 1.024 83 L CA -1.351 53.556 54.840 0.112 0.000 0.810 83 L CB 1.262 43.367 42.059 0.077 0.000 1.240 83 L HN 0.325 nan 8.230 nan 0.000 0.427 84 F N 3.434 123.394 119.950 0.018 0.000 2.445 84 F HA 0.167 4.694 4.527 -0.000 0.000 0.359 84 F C 0.385 176.191 175.800 0.010 0.000 1.101 84 F CA -0.645 57.363 58.000 0.013 0.000 1.177 84 F CB 0.495 39.502 39.000 0.013 0.000 1.110 84 F HN 0.472 nan 8.300 nan 0.000 0.522 85 E N 9.093 129.156 120.200 -0.228 0.000 2.751 85 E HA 0.269 4.620 4.350 0.001 0.000 0.219 85 E C -2.018 174.315 176.600 -0.445 0.000 1.060 85 E CA -1.833 54.371 56.400 -0.327 0.000 0.893 85 E CB 0.649 30.282 29.700 -0.112 0.000 1.300 85 E HN 0.497 nan 8.360 nan 0.000 0.433 86 P HA 0.002 nan 4.420 nan 0.000 0.233 86 P C 0.077 177.238 177.300 -0.232 0.000 1.167 86 P CA 0.282 63.069 63.100 -0.522 0.000 0.770 86 P CB 0.509 31.778 31.700 -0.719 0.000 0.837 87 V N 0.618 120.401 119.914 -0.217 0.000 2.733 87 V HA 0.254 4.374 4.120 0.001 0.000 0.306 87 V C -0.858 175.154 176.094 -0.137 0.000 1.084 87 V CA -0.912 61.305 62.300 -0.138 0.000 0.905 87 V CB 2.479 34.232 31.823 -0.116 0.000 1.010 87 V HN -0.107 nan 8.190 nan 0.000 0.424 88 D N 3.638 123.970 120.400 -0.113 0.000 2.396 88 D HA 0.351 4.991 4.640 0.001 0.000 0.225 88 D C 0.768 176.979 176.300 -0.148 0.000 1.121 88 D CA -0.193 53.728 54.000 -0.131 0.000 0.853 88 D CB 1.612 42.354 40.800 -0.097 0.000 1.043 88 D HN 0.485 nan 8.370 nan 0.000 0.500 89 L N 3.113 124.192 121.223 -0.240 0.000 2.465 89 L HA 0.109 4.449 4.340 0.001 0.000 0.224 89 L C 2.066 178.778 176.870 -0.264 0.000 1.145 89 L CA 0.679 55.356 54.840 -0.271 0.000 0.834 89 L CB -0.227 41.547 42.059 -0.474 0.000 0.944 89 L HN 0.751 nan 8.230 nan 0.000 0.451 90 G N 0.438 109.080 108.800 -0.263 0.000 2.498 90 G HA2 -0.365 3.595 3.960 0.001 0.000 0.229 90 G HA3 -0.365 3.595 3.960 0.001 0.000 0.229 90 G C 0.395 175.245 174.900 -0.084 0.000 1.156 90 G CA 0.420 45.448 45.100 -0.120 0.000 0.680 90 G HN 0.327 nan 8.290 nan 0.000 0.512 91 F N -0.551 119.390 119.950 -0.016 0.000 2.284 91 F HA 0.569 5.097 4.527 0.000 0.000 0.297 91 F C 1.559 177.357 175.800 -0.004 0.000 1.215 91 F CA -0.671 57.323 58.000 -0.009 0.000 1.120 91 F CB -0.086 38.909 39.000 -0.008 0.000 1.426 91 F HN 1.441 nan 8.300 nan 0.000 0.514 92 G N -0.500 108.448 108.800 0.246 0.000 2.221 92 G HA2 0.000 3.961 3.960 0.001 0.000 0.265 92 G HA3 0.000 3.961 3.960 0.001 0.000 0.265 92 G C 0.150 175.071 174.900 0.036 0.000 1.041 92 G CA -0.170 45.006 45.100 0.126 0.000 0.807 92 G HN 1.321 nan 8.290 nan 0.000 0.502 93 A N -0.917 121.927 122.820 0.041 0.000 2.511 93 A HA 0.639 4.960 4.320 0.001 0.000 0.242 93 A C 1.106 178.706 177.584 0.026 0.000 1.069 93 A CA 1.079 53.129 52.037 0.022 0.000 0.763 93 A CB -0.118 18.899 19.000 0.028 0.000 1.001 93 A HN 2.282 nan 8.150 nan 0.000 0.498 94 C N 0.771 120.083 119.300 0.019 0.000 3.233 94 C HA 0.917 5.378 4.460 0.001 0.000 0.358 94 C C -0.887 174.096 174.990 -0.011 0.000 1.461 94 C CA -0.915 58.107 59.018 0.007 0.000 1.180 94 C CB 0.988 28.724 27.740 -0.008 0.000 1.604 94 C HN 1.442 nan 8.230 nan 0.000 0.437 95 R N 0.464 120.924 120.500 -0.065 0.000 2.707 95 R HA 0.815 5.156 4.340 0.001 0.000 0.272 95 R C -2.078 174.096 176.300 -0.211 0.000 1.011 95 R CA -0.830 55.174 56.100 -0.159 0.000 0.893 95 R CB 1.258 31.453 30.300 -0.176 0.000 1.233 95 R HN 0.769 nan 8.270 nan 0.000 0.464 96 L N 1.892 122.936 121.223 -0.298 0.000 2.282 96 L HA 0.494 4.834 4.340 0.001 0.000 0.288 96 L C -0.544 176.230 176.870 -0.159 0.000 1.033 96 L CA -0.410 54.239 54.840 -0.318 0.000 0.807 96 L CB 1.931 43.647 42.059 -0.572 0.000 1.209 96 L HN 0.765 nan 8.230 nan 0.000 0.423 97 S N 2.937 118.585 115.700 -0.087 0.000 2.599 97 S HA 0.561 5.031 4.470 0.001 0.000 0.287 97 S C -1.048 173.558 174.600 0.010 0.000 1.105 97 S CA -0.633 57.547 58.200 -0.033 0.000 0.899 97 S CB 2.308 65.485 63.200 -0.039 0.000 1.100 97 S HN 0.368 nan 8.310 nan 0.000 0.482 98 L N 2.534 123.766 121.223 0.016 0.000 2.281 98 L HA 0.607 4.947 4.340 0.001 0.000 0.285 98 L C -1.317 175.562 176.870 0.015 0.000 1.074 98 L CA 0.146 54.999 54.840 0.022 0.000 0.817 98 L CB -0.236 41.831 42.059 0.014 0.000 1.168 98 L HN 0.569 nan 8.230 nan 0.000 0.434 99 I N 5.716 126.298 120.570 0.021 0.000 2.509 99 I HA 0.596 4.766 4.170 0.001 0.000 0.293 99 I C -0.185 175.943 176.117 0.018 0.000 1.020 99 I CA -0.648 60.663 61.300 0.018 0.000 1.088 99 I CB 1.627 39.640 38.000 0.021 0.000 1.267 99 I HN 0.609 nan 8.210 nan 0.000 0.430 100 R N 3.867 124.375 120.500 0.014 0.000 2.781 100 R HA 0.553 4.893 4.340 0.001 0.000 0.269 100 R C -1.087 175.220 176.300 0.011 0.000 1.025 100 R CA -1.259 54.849 56.100 0.013 0.000 0.914 100 R CB 1.845 32.151 30.300 0.010 0.000 1.236 100 R HN 0.480 nan 8.270 nan 0.000 0.465 101 R N 1.999 122.506 120.500 0.010 0.000 2.491 101 R HA 0.092 4.432 4.340 0.001 0.000 0.283 101 R C -1.457 174.847 176.300 0.008 0.000 1.072 101 R CA -1.310 54.795 56.100 0.009 0.000 1.048 101 R CB 0.534 30.839 30.300 0.008 0.000 0.983 101 R HN 0.377 nan 8.270 nan 0.000 0.450 102 P HA -0.147 nan 4.420 nan 0.000 0.218 102 P C 0.985 178.289 177.300 0.005 0.000 1.149 102 P CA 1.343 64.447 63.100 0.006 0.000 0.817 102 P CB 0.190 31.893 31.700 0.006 0.000 0.785 103 G N -0.519 108.284 108.800 0.005 0.000 2.650 103 G HA2 -0.122 3.839 3.960 0.001 0.000 0.214 103 G HA3 -0.122 3.839 3.960 0.001 0.000 0.214 103 G C 0.178 175.081 174.900 0.004 0.000 1.136 103 G CA 0.084 45.187 45.100 0.005 0.000 0.789 103 G HN 0.253 nan 8.290 nan 0.000 0.536 104 D N 0.588 120.991 120.400 0.005 0.000 2.456 104 D HA 0.303 4.943 4.640 0.001 0.000 0.219 104 D C 1.349 177.651 176.300 0.004 0.000 1.126 104 D CA -0.174 53.829 54.000 0.005 0.000 0.890 104 D CB 0.700 41.504 40.800 0.006 0.000 1.025 104 D HN 0.051 nan 8.370 nan 0.000 0.511 105 T N 0.181 114.737 114.554 0.004 0.000 3.085 105 T HA 0.364 4.714 4.350 0.001 0.000 0.264 105 T C 1.087 175.788 174.700 0.002 0.000 1.019 105 T CA -0.384 61.718 62.100 0.003 0.000 0.910 105 T CB 0.245 69.115 68.868 0.003 0.000 1.059 105 T HN 0.229 nan 8.240 nan 0.000 0.542 106 G N 2.437 111.239 108.800 0.002 0.000 2.684 106 G HA2 0.483 4.443 3.960 0.001 0.000 0.255 106 G HA3 0.483 4.443 3.960 0.001 0.000 0.255 106 G C -2.447 172.454 174.900 0.001 0.000 1.219 106 G CA -1.159 43.942 45.100 0.002 0.000 0.901 106 G HN 0.232 nan 8.290 nan 0.000 0.548 107 P HA 0.109 nan 4.420 nan 0.000 0.267 107 P C -0.156 177.144 177.300 0.000 0.000 1.200 107 P CA 0.064 63.164 63.100 -0.000 0.000 0.772 107 P CB 0.638 32.338 31.700 -0.001 0.000 0.855 108 I N 2.203 122.773 120.570 -0.001 0.000 2.294 108 I HA 0.185 4.355 4.170 0.001 0.000 0.295 108 I C 1.737 177.854 176.117 -0.001 0.000 1.098 108 I CA 0.109 61.410 61.300 0.000 0.000 1.277 108 I CB 0.717 38.716 38.000 -0.001 0.000 1.434 108 I HN 0.418 nan 8.210 nan 0.000 0.498 109 R N 5.784 126.285 120.500 0.001 0.000 2.225 109 R HA 0.280 4.621 4.340 0.001 0.000 0.194 109 R C 1.108 177.410 176.300 0.003 0.000 0.957 109 R CA 0.301 56.401 56.100 0.001 0.000 1.042 109 R CB 0.343 30.644 30.300 0.001 0.000 1.004 109 R HN 0.631 nan 8.270 nan 0.000 0.509 110 R N -0.160 120.343 120.500 0.005 0.000 2.574 110 R HA 0.583 4.923 4.340 0.001 0.000 0.288 110 R C -2.033 174.274 176.300 0.012 0.000 1.004 110 R CA -0.424 55.681 56.100 0.008 0.000 0.895 110 R CB 2.499 32.804 30.300 0.009 0.000 1.191 110 R HN 0.085 nan 8.270 nan 0.000 0.444 111 V N 3.088 123.012 119.914 0.017 0.000 2.531 111 V HA 0.626 4.746 4.120 0.001 0.000 0.301 111 V C -0.264 175.851 176.094 0.034 0.000 1.034 111 V CA -0.827 61.488 62.300 0.025 0.000 0.865 111 V CB 1.567 33.406 31.823 0.026 0.000 0.995 111 V HN 0.925 nan 8.190 nan 0.000 0.424 112 A N 3.347 126.190 122.820 0.039 0.000 2.306 112 A HA 0.925 5.245 4.320 0.001 0.000 0.314 112 A C -0.023 177.601 177.584 0.067 0.000 1.164 112 A CA -0.282 51.781 52.037 0.043 0.000 0.822 112 A CB 1.554 20.574 19.000 0.034 0.000 1.130 112 A HN 0.925 nan 8.150 nan 0.000 0.496 113 T N -0.185 114.412 114.554 0.072 0.000 2.770 113 T HA 0.367 4.717 4.350 0.001 0.000 0.323 113 T C -0.211 174.524 174.700 0.059 0.000 1.683 113 T CA -0.017 62.152 62.100 0.115 0.000 1.024 113 T CB 0.898 69.877 68.868 0.185 0.000 1.557 113 T HN 0.782 nan 8.240 nan 0.000 0.494 114 K N 1.126 121.534 120.400 0.014 0.000 2.373 114 K HA 0.250 4.570 4.320 0.001 0.000 0.202 114 K C -0.669 175.702 176.600 -0.382 0.000 1.025 114 K CA -0.176 55.993 56.287 -0.197 0.000 1.115 114 K CB 0.188 32.511 32.500 -0.296 0.000 0.858 114 K HN 0.493 nan 8.250 nan 0.000 0.525 115 Y N 1.798 122.135 120.300 0.061 0.000 2.553 115 Y HA 0.264 4.815 4.550 0.001 0.000 0.369 115 Y C -1.805 174.173 175.900 0.130 0.000 0.964 115 Y CA -2.402 55.755 58.100 0.094 0.000 1.156 115 Y CB 1.094 39.619 38.460 0.108 0.000 1.218 115 Y HN 0.029 nan 8.280 nan 0.000 0.630 116 P HA -0.180 nan 4.420 nan 0.000 0.216 116 P C 0.691 178.062 177.300 0.120 0.000 1.150 116 P CA 1.611 64.781 63.100 0.116 0.000 0.837 116 P CB 0.634 32.370 31.700 0.060 0.000 0.786 117 N N -0.531 118.254 118.700 0.141 0.000 2.135 117 N HA -0.115 4.625 4.740 0.001 0.000 0.186 117 N C 1.743 177.344 175.510 0.151 0.000 1.027 117 N CA 0.767 53.892 53.050 0.123 0.000 0.849 117 N CB -1.199 37.360 38.487 0.120 0.000 1.002 117 N HN 0.129 nan 8.380 nan 0.000 0.425 118 F N 2.352 122.350 119.950 0.080 0.000 2.095 118 F HA -0.164 4.363 4.527 0.000 0.000 0.298 118 F C 2.261 178.083 175.800 0.036 0.000 1.104 118 F CA 1.388 59.421 58.000 0.055 0.000 1.232 118 F CB -0.740 38.297 39.000 0.062 0.000 0.987 118 F HN -0.075 nan 8.300 nan 0.000 0.475 119 T N 0.709 115.293 114.554 0.049 0.000 2.708 119 T HA -0.167 4.183 4.350 0.001 0.000 0.266 119 T C 2.222 176.855 174.700 -0.112 0.000 1.037 119 T CA 1.550 63.608 62.100 -0.070 0.000 1.146 119 T CB -0.897 68.023 68.868 0.087 0.000 0.865 119 T HN 0.383 nan 8.240 nan 0.000 0.435 120 A N 1.487 124.281 122.820 -0.043 0.000 1.933 120 A HA -0.103 4.217 4.320 0.001 0.000 0.218 120 A C 2.284 179.820 177.584 -0.080 0.000 1.175 120 A CA 1.855 53.866 52.037 -0.043 0.000 0.628 120 A CB -0.571 18.425 19.000 -0.007 0.000 0.814 120 A HN 0.438 nan 8.150 nan 0.000 0.444 121 R N -0.482 119.954 120.500 -0.106 0.000 2.075 121 R HA -0.040 4.301 4.340 0.001 0.000 0.232 121 R C 2.128 178.318 176.300 -0.183 0.000 1.126 121 R CA 1.364 57.392 56.100 -0.120 0.000 0.963 121 R CB -0.340 29.901 30.300 -0.099 0.000 0.858 121 R HN 0.510 nan 8.270 nan 0.000 0.435 122 L N 1.022 122.051 121.223 -0.323 0.000 2.017 122 L HA -0.183 4.157 4.340 0.001 0.000 0.208 122 L C 2.068 178.830 176.870 -0.180 0.000 1.073 122 L CA 1.683 56.327 54.840 -0.327 0.000 0.745 122 L CB -0.468 41.275 42.059 -0.527 0.000 0.894 122 L HN 0.383 nan 8.230 nan 0.000 0.432 123 L N 0.098 121.234 121.223 -0.145 0.000 2.042 123 L HA -0.286 4.054 4.340 0.001 0.000 0.210 123 L C 2.736 179.566 176.870 -0.067 0.000 1.076 123 L CA 1.713 56.501 54.840 -0.086 0.000 0.749 123 L CB -0.569 41.453 42.059 -0.062 0.000 0.893 123 L HN 0.319 nan 8.230 nan 0.000 0.432 124 K N 0.422 120.782 120.400 -0.067 0.000 2.057 124 K HA -0.189 4.131 4.320 0.001 0.000 0.206 124 K C 1.905 178.477 176.600 -0.048 0.000 1.050 124 K CA 1.367 57.625 56.287 -0.048 0.000 0.935 124 K CB 0.037 32.512 32.500 -0.041 0.000 0.715 124 K HN 0.338 nan 8.250 nan 0.000 0.439 125 E N 0.107 120.270 120.200 -0.063 0.000 2.160 125 E HA -0.181 4.170 4.350 0.001 0.000 0.195 125 E C 1.557 178.130 176.600 -0.044 0.000 0.991 125 E CA 0.969 57.337 56.400 -0.053 0.000 0.810 125 E CB 0.033 29.693 29.700 -0.067 0.000 0.742 125 E HN 0.294 nan 8.360 nan 0.000 0.466 126 R N -0.254 120.216 120.500 -0.050 0.000 2.334 126 R HA 0.110 4.450 4.340 0.001 0.000 0.220 126 R C 0.889 177.171 176.300 -0.030 0.000 0.917 126 R CA 0.412 56.488 56.100 -0.039 0.000 1.073 126 R CB 0.526 30.800 30.300 -0.044 0.000 1.056 126 R HN 0.166 nan 8.270 nan 0.000 0.506 127 G N -0.116 108.666 108.800 -0.029 0.000 2.225 127 G HA2 -0.292 3.668 3.960 0.001 0.000 0.267 127 G HA3 -0.292 3.668 3.960 0.001 0.000 0.267 127 G C -0.117 174.771 174.900 -0.021 0.000 1.024 127 G CA 0.550 45.637 45.100 -0.022 0.000 0.784 127 G HN 0.463 nan 8.290 nan 0.000 0.507 128 W N -1.164 120.121 121.300 -0.026 0.000 2.570 128 W HA 0.948 5.608 4.660 0.001 0.000 0.337 128 W C 0.008 176.514 176.519 -0.021 0.000 1.067 128 W CA -1.016 56.316 57.345 -0.022 0.000 1.229 128 W CB 1.482 30.927 29.460 -0.025 0.000 1.355 128 W HN 1.454 nan 8.180 nan 0.000 0.555 129 A N 2.414 125.224 122.820 -0.015 0.000 2.285 129 A HA 0.896 5.216 4.320 0.001 0.000 0.310 129 A C -0.219 177.359 177.584 -0.010 0.000 1.266 129 A CA 0.062 52.092 52.037 -0.012 0.000 0.832 129 A CB 0.325 19.320 19.000 -0.009 0.000 1.163 129 A HN 2.531 nan 8.150 nan 0.000 0.499 130 A N 2.634 125.448 122.820 -0.010 0.000 2.549 130 A HA 0.685 5.005 4.320 0.001 0.000 0.297 130 A C -1.227 176.355 177.584 -0.003 0.000 1.061 130 A CA -0.720 51.313 52.037 -0.006 0.000 0.690 130 A CB 0.971 19.966 19.000 -0.007 0.000 1.287 130 A HN 0.642 nan 8.150 nan 0.000 0.402 131 D N 0.916 121.316 120.400 0.001 0.000 2.382 131 D HA 0.398 5.039 4.640 0.001 0.000 0.245 131 D C -0.349 175.956 176.300 0.008 0.000 1.120 131 D CA 0.386 54.389 54.000 0.004 0.000 0.890 131 D CB 1.563 42.366 40.800 0.005 0.000 1.201 131 D HN 0.166 nan 8.370 nan 0.000 0.433 132 V N 2.552 122.473 119.914 0.011 0.000 2.357 132 V HA 0.253 4.373 4.120 0.001 0.000 0.284 132 V C 0.135 176.241 176.094 0.020 0.000 1.018 132 V CA -0.863 61.449 62.300 0.020 0.000 0.841 132 V CB 1.589 33.427 31.823 0.024 0.000 0.991 132 V HN 0.370 nan 8.190 nan 0.000 0.437 133 V N 1.840 121.768 119.914 0.023 0.000 2.370 133 V HA 0.619 4.739 4.120 0.001 0.000 0.283 133 V C -0.164 175.943 176.094 0.021 0.000 1.023 133 V CA -0.670 61.641 62.300 0.018 0.000 0.857 133 V CB 1.512 33.344 31.823 0.015 0.000 0.985 133 V HN 0.931 nan 8.190 nan 0.000 0.443 134 E N 4.461 124.670 120.200 0.015 0.000 2.259 134 E HA 0.607 4.957 4.350 0.001 0.000 0.281 134 E C -1.228 175.372 176.600 0.001 0.000 1.027 134 E CA -0.542 55.864 56.400 0.009 0.000 0.838 134 E CB 1.272 30.974 29.700 0.002 0.000 1.066 134 E HN 0.823 nan 8.360 nan 0.000 0.401 135 L N 2.852 124.073 121.223 -0.003 0.000 2.323 135 L HA 0.283 4.624 4.340 0.001 0.000 0.265 135 L C 0.915 177.771 176.870 -0.024 0.000 1.012 135 L CA -0.531 54.305 54.840 -0.007 0.000 0.820 135 L CB 1.796 43.857 42.059 0.004 0.000 1.334 135 L HN 0.563 nan 8.230 nan 0.000 0.427 136 S N -0.306 115.381 115.700 -0.022 0.000 2.421 136 S HA 0.276 4.746 4.470 0.001 0.000 0.224 136 S C 0.373 174.954 174.600 -0.031 0.000 1.035 136 S CA 0.719 58.899 58.200 -0.033 0.000 0.953 136 S CB 0.232 63.419 63.200 -0.023 0.000 0.810 136 S HN 0.852 nan 8.310 nan 0.000 0.497 137 G N -0.362 108.429 108.800 -0.015 0.000 2.645 137 G HA2 0.438 4.398 3.960 0.001 0.000 0.292 137 G HA3 0.438 4.398 3.960 0.001 0.000 0.292 137 G C -1.076 173.826 174.900 0.004 0.000 1.415 137 G CA -0.544 44.551 45.100 -0.007 0.000 0.785 137 G HN 0.240 nan 8.290 nan 0.000 0.483 138 N N -0.304 118.402 118.700 0.010 0.000 2.714 138 N HA -0.191 4.549 4.740 0.001 0.000 0.252 138 N C 1.269 176.791 175.510 0.019 0.000 1.014 138 N CA 0.438 53.496 53.050 0.015 0.000 0.735 138 N CB -0.537 37.956 38.487 0.010 0.000 0.924 138 N HN 0.374 nan 8.380 nan 0.000 0.540 139 I N 0.701 121.287 120.570 0.027 0.000 2.315 139 I HA -0.270 3.900 4.170 0.001 0.000 0.251 139 I C 2.660 178.797 176.117 0.033 0.000 1.125 139 I CA 1.735 63.056 61.300 0.035 0.000 1.392 139 I CB -0.967 37.068 38.000 0.058 0.000 1.065 139 I HN 0.563 nan 8.210 nan 0.000 0.424 140 E N 1.525 121.744 120.200 0.030 0.000 2.209 140 E HA -0.225 4.126 4.350 0.001 0.000 0.196 140 E C 2.146 178.758 176.600 0.020 0.000 0.993 140 E CA 1.177 57.592 56.400 0.026 0.000 0.819 140 E CB -0.949 28.765 29.700 0.023 0.000 0.745 140 E HN 0.483 nan 8.360 nan 0.000 0.477 141 L N 0.678 121.912 121.223 0.018 0.000 2.191 141 L HA -0.076 4.265 4.340 0.001 0.000 0.212 141 L C 2.751 179.630 176.870 0.014 0.000 1.103 141 L CA 0.937 55.785 54.840 0.014 0.000 0.769 141 L CB -0.513 41.553 42.059 0.011 0.000 0.908 141 L HN 0.173 nan 8.230 nan 0.000 0.438 142 A N 0.055 122.885 122.820 0.017 0.000 1.972 142 A HA -0.121 4.199 4.320 0.001 0.000 0.219 142 A C 2.508 180.102 177.584 0.016 0.000 1.169 142 A CA 1.675 53.722 52.037 0.017 0.000 0.635 142 A CB -0.452 18.561 19.000 0.021 0.000 0.810 142 A HN 0.398 nan 8.150 nan 0.000 0.446 143 A N -0.721 122.109 122.820 0.018 0.000 1.898 143 A HA 0.129 4.449 4.320 0.001 0.000 0.214 143 A C 2.175 179.767 177.584 0.013 0.000 1.183 143 A CA 1.391 53.438 52.037 0.016 0.000 0.622 143 A CB -0.808 18.203 19.000 0.018 0.000 0.824 143 A HN 0.329 nan 8.150 nan 0.000 0.444 144 V N 0.915 120.836 119.914 0.012 0.000 2.343 144 V HA -0.232 3.888 4.120 0.001 0.000 0.247 144 V C 2.894 178.993 176.094 0.009 0.000 1.051 144 V CA 2.445 64.751 62.300 0.010 0.000 1.036 144 V CB -1.315 30.514 31.823 0.010 0.000 0.654 144 V HN 0.825 nan 8.190 nan 0.000 0.451 145 T N -2.708 111.851 114.554 0.009 0.000 3.088 145 T HA 0.250 4.600 4.350 0.001 0.000 0.259 145 T C 1.545 176.249 174.700 0.007 0.000 1.122 145 T CA 0.958 63.062 62.100 0.008 0.000 1.095 145 T CB 0.434 69.307 68.868 0.007 0.000 0.930 145 T HN 1.029 nan 8.240 nan 0.000 0.508 146 G N 1.089 109.894 108.800 0.008 0.000 2.141 146 G HA2 -0.265 3.696 3.960 0.001 0.000 0.242 146 G HA3 -0.265 3.696 3.960 0.001 0.000 0.242 146 G C 0.561 175.466 174.900 0.008 0.000 0.982 146 G CA 0.346 45.450 45.100 0.008 0.000 0.662 146 G HN 0.587 nan 8.290 nan 0.000 0.527 147 L N -0.323 120.906 121.223 0.009 0.000 2.083 147 L HA 0.456 4.796 4.340 0.001 0.000 0.209 147 L C 1.446 178.322 176.870 0.011 0.000 1.083 147 L CA 2.137 56.983 54.840 0.009 0.000 0.752 147 L CB -0.177 41.888 42.059 0.010 0.000 0.899 147 L HN 0.831 nan 8.230 nan 0.000 0.433 148 A N -1.577 121.251 122.820 0.012 0.000 2.515 148 A HA 0.357 4.677 4.320 0.001 0.000 0.296 148 A C -0.169 177.422 177.584 0.013 0.000 1.094 148 A CA -0.509 51.536 52.037 0.013 0.000 0.718 148 A CB 0.846 19.857 19.000 0.018 0.000 1.307 148 A HN 0.178 nan 8.150 nan 0.000 0.408 149 D N 0.250 120.657 120.400 0.011 0.000 2.317 149 D HA 0.327 4.967 4.640 0.001 0.000 0.211 149 D C 0.708 177.015 176.300 0.012 0.000 0.966 149 D CA 1.806 55.812 54.000 0.010 0.000 0.876 149 D CB 0.404 41.208 40.800 0.007 0.000 0.927 149 D HN 0.815 nan 8.370 nan 0.000 0.519 150 A N -0.065 122.765 122.820 0.016 0.000 2.586 150 A HA 0.575 4.896 4.320 0.001 0.000 0.290 150 A C -1.196 176.404 177.584 0.028 0.000 1.086 150 A CA -0.649 51.400 52.037 0.019 0.000 0.665 150 A CB 1.463 20.472 19.000 0.016 0.000 1.279 150 A HN 0.018 nan 8.150 nan 0.000 0.423 151 V N -2.186 117.749 119.914 0.035 0.000 3.078 151 V HA 0.920 5.040 4.120 0.001 0.000 0.311 151 V C -1.107 175.025 176.094 0.064 0.000 1.138 151 V CA -0.821 61.511 62.300 0.052 0.000 1.007 151 V CB 1.589 33.443 31.823 0.051 0.000 1.045 151 V HN 1.069 nan 8.190 nan 0.000 0.432 152 V N 2.745 122.718 119.914 0.099 0.000 2.376 152 V HA 0.728 4.848 4.120 0.001 0.000 0.287 152 V C -0.823 175.362 176.094 0.152 0.000 1.015 152 V CA 0.188 62.560 62.300 0.119 0.000 0.834 152 V CB 1.096 33.024 31.823 0.175 0.000 1.001 152 V HN 1.151 nan 8.190 nan 0.000 0.428 153 D N 2.473 122.922 120.400 0.082 0.000 2.596 153 D HA 0.432 5.072 4.640 0.001 0.000 0.262 153 D C -1.146 175.144 176.300 -0.018 0.000 1.210 153 D CA -0.323 53.746 54.000 0.115 0.000 0.873 153 D CB 2.712 43.584 40.800 0.120 0.000 1.408 153 D HN 0.344 nan 8.370 nan 0.000 0.441 154 V N 1.290 121.217 119.914 0.021 0.000 2.649 154 V HA 0.630 4.750 4.120 0.001 0.000 0.292 154 V C -0.760 175.328 176.094 -0.010 0.000 1.055 154 V CA 0.078 62.345 62.300 -0.056 0.000 1.023 154 V CB 1.144 32.966 31.823 -0.002 0.000 0.992 154 V HN 0.365 nan 8.190 nan 0.000 0.480 155 V N 6.538 126.433 119.914 -0.032 0.000 2.789 155 V HA 0.478 4.598 4.120 0.001 0.000 0.311 155 V C 0.085 176.178 176.094 -0.002 0.000 1.073 155 V CA -0.422 61.873 62.300 -0.009 0.000 0.921 155 V CB 1.631 33.447 31.823 -0.013 0.000 1.009 155 V HN 1.003 nan 8.190 nan 0.000 0.426 156 Q N 1.235 121.042 119.800 0.011 0.000 2.612 156 Q HA 0.056 4.397 4.340 0.001 0.000 0.193 156 Q C 1.726 177.738 176.000 0.020 0.000 0.828 156 Q CA 1.044 56.858 55.803 0.019 0.000 0.851 156 Q CB 0.427 29.179 28.738 0.023 0.000 1.178 156 Q HN 0.968 nan 8.270 nan 0.000 0.634 157 T N -3.518 111.047 114.554 0.018 0.000 3.014 157 T HA 0.283 4.633 4.350 0.001 0.000 0.250 157 T C 1.264 175.973 174.700 0.015 0.000 1.060 157 T CA 0.787 62.898 62.100 0.017 0.000 1.040 157 T CB 0.824 69.702 68.868 0.016 0.000 0.971 157 T HN 0.565 nan 8.240 nan 0.000 0.497 158 G N 0.893 109.701 108.800 0.014 0.000 2.157 158 G HA2 -0.189 3.771 3.960 0.001 0.000 0.248 158 G HA3 -0.189 3.771 3.960 0.001 0.000 0.248 158 G C 1.161 176.069 174.900 0.012 0.000 0.979 158 G CA 0.322 45.430 45.100 0.013 0.000 0.650 158 G HN 1.045 nan 8.290 nan 0.000 0.529 159 A N -0.352 122.476 122.820 0.013 0.000 1.902 159 A HA 0.118 4.438 4.320 0.001 0.000 0.217 159 A C 2.452 180.043 177.584 0.012 0.000 1.181 159 A CA 2.857 54.901 52.037 0.012 0.000 0.623 159 A CB -0.805 18.201 19.000 0.012 0.000 0.818 159 A HN 0.781 nan 8.150 nan 0.000 0.443 160 T N 0.726 115.288 114.554 0.014 0.000 2.737 160 T HA -0.112 4.239 4.350 0.001 0.000 0.265 160 T C 1.854 176.563 174.700 0.014 0.000 1.038 160 T CA 1.732 63.841 62.100 0.014 0.000 1.144 160 T CB -0.533 68.346 68.868 0.017 0.000 0.866 160 T HN 0.592 nan 8.240 nan 0.000 0.434 161 L N 0.440 121.672 121.223 0.015 0.000 2.141 161 L HA 0.143 4.483 4.340 0.001 0.000 0.209 161 L C 2.262 179.139 176.870 0.012 0.000 1.094 161 L CA 1.544 56.392 54.840 0.014 0.000 0.763 161 L CB -0.772 41.295 42.059 0.014 0.000 0.908 161 L HN -0.027 nan 8.230 nan 0.000 0.437 162 R N 0.506 121.012 120.500 0.011 0.000 2.073 162 R HA 0.060 4.401 4.340 0.001 0.000 0.229 162 R C 2.398 178.703 176.300 0.009 0.000 1.120 162 R CA 1.197 57.303 56.100 0.010 0.000 0.967 162 R CB -0.559 29.747 30.300 0.009 0.000 0.862 162 R HN 0.572 nan 8.270 nan 0.000 0.436 163 A N 0.916 123.741 122.820 0.009 0.000 2.019 163 A HA -0.066 4.254 4.320 0.001 0.000 0.219 163 A C 2.095 179.684 177.584 0.008 0.000 1.164 163 A CA 1.635 53.677 52.037 0.008 0.000 0.644 163 A CB -0.295 18.710 19.000 0.008 0.000 0.805 163 A HN 0.382 nan 8.150 nan 0.000 0.449 164 A N -1.734 121.092 122.820 0.010 0.000 2.251 164 A HA 0.426 4.747 4.320 0.001 0.000 0.209 164 A C 1.655 179.244 177.584 0.009 0.000 1.187 164 A CA 1.071 53.114 52.037 0.010 0.000 0.823 164 A CB -0.888 18.119 19.000 0.012 0.000 0.846 164 A HN 1.868 nan 8.150 nan 0.000 0.486 165 G N -0.893 107.912 108.800 0.009 0.000 2.182 165 G HA2 -0.199 3.762 3.960 0.001 0.000 0.248 165 G HA3 -0.199 3.762 3.960 0.001 0.000 0.248 165 G C -0.054 174.851 174.900 0.009 0.000 1.042 165 G CA 0.526 45.631 45.100 0.008 0.000 0.775 165 G HN 0.462 nan 8.290 nan 0.000 0.501 166 L N -1.076 120.153 121.223 0.010 0.000 2.298 166 L HA 0.921 5.261 4.340 0.001 0.000 0.268 166 L C 0.680 177.556 176.870 0.010 0.000 1.010 166 L CA -1.415 53.432 54.840 0.011 0.000 0.812 166 L CB 1.962 44.029 42.059 0.013 0.000 1.331 166 L HN 0.344 nan 8.230 nan 0.000 0.450 167 V N -2.639 117.281 119.914 0.010 0.000 3.007 167 V HA 0.481 4.601 4.120 0.001 0.000 0.311 167 V C -0.815 175.284 176.094 0.009 0.000 1.120 167 V CA -0.869 61.436 62.300 0.009 0.000 0.980 167 V CB 1.922 33.749 31.823 0.008 0.000 1.033 167 V HN 0.734 nan 8.190 nan 0.000 0.429 168 E N 1.700 121.905 120.200 0.007 0.000 2.105 168 E HA 0.342 4.693 4.350 0.001 0.000 0.285 168 E C 0.381 176.984 176.600 0.005 0.000 1.055 168 E CA -0.368 56.035 56.400 0.005 0.000 0.843 168 E CB 1.939 31.640 29.700 0.002 0.000 1.067 168 E HN 0.602 nan 8.360 nan 0.000 0.398 169 V N 3.107 123.024 119.914 0.005 0.000 2.591 169 V HA -0.082 4.039 4.120 0.001 0.000 0.249 169 V C 0.724 176.820 176.094 0.003 0.000 1.053 169 V CA 1.182 63.485 62.300 0.005 0.000 1.068 169 V CB -0.193 31.633 31.823 0.005 0.000 0.689 169 V HN 0.678 nan 8.190 nan 0.000 0.462 170 E N -0.864 119.336 120.200 0.000 0.000 2.381 170 E HA 0.330 4.680 4.350 0.001 0.000 0.286 170 E C -1.833 174.759 176.600 -0.013 0.000 0.960 170 E CA -0.479 55.920 56.400 -0.003 0.000 0.793 170 E CB 2.442 32.141 29.700 -0.002 0.000 1.225 170 E HN -0.056 nan 8.360 nan 0.000 0.420 171 V N 5.959 125.858 119.914 -0.025 0.000 2.432 171 V HA 0.150 4.270 4.120 0.001 0.000 0.271 171 V C 1.103 177.155 176.094 -0.070 0.000 1.046 171 V CA 0.033 62.288 62.300 -0.076 0.000 0.945 171 V CB 0.999 32.760 31.823 -0.103 0.000 0.992 171 V HN 0.733 nan 8.190 nan 0.000 0.471 172 L N 3.836 125.025 121.223 -0.057 0.000 2.316 172 L HA 0.559 4.899 4.340 0.001 0.000 0.207 172 L C 0.862 177.755 176.870 0.040 0.000 1.070 172 L CA 0.787 55.652 54.840 0.042 0.000 0.820 172 L CB 0.086 42.263 42.059 0.196 0.000 0.992 172 L HN 0.743 nan 8.230 nan 0.000 0.466 173 A N -1.628 121.115 122.820 -0.127 0.000 2.605 173 A HA 0.576 4.897 4.320 0.001 0.000 0.294 173 A C -1.428 175.933 177.584 -0.373 0.000 1.062 173 A CA -0.649 51.284 52.037 -0.173 0.000 0.682 173 A CB 0.886 19.824 19.000 -0.105 0.000 1.278 173 A HN 0.048 nan 8.150 nan 0.000 0.410 174 H N 0.319 119.349 119.070 -0.067 0.000 2.502 174 H HA 0.767 5.323 4.556 0.001 0.000 0.338 174 H C -0.288 174.980 175.328 -0.100 0.000 1.155 174 H CA 0.093 56.095 56.048 -0.075 0.000 1.237 174 H CB 2.023 31.756 29.762 -0.047 0.000 1.534 174 H HN 0.675 nan 8.280 nan 0.000 0.523 175 S N 0.851 116.557 115.700 0.011 0.000 2.569 175 S HA 0.645 5.115 4.470 0.001 0.000 0.280 175 S C -0.770 173.804 174.600 -0.044 0.000 1.111 175 S CA -0.425 57.745 58.200 -0.050 0.000 0.887 175 S CB 1.546 64.681 63.200 -0.108 0.000 1.095 175 S HN 0.882 nan 8.310 nan 0.000 0.476 176 T N 0.099 114.602 114.554 -0.084 0.000 2.792 176 T HA 0.784 5.134 4.350 0.001 0.000 0.303 176 T C -0.311 174.270 174.700 -0.198 0.000 1.310 176 T CA -0.525 61.495 62.100 -0.133 0.000 1.007 176 T CB 0.746 69.525 68.868 -0.149 0.000 1.335 176 T HN 1.139 nan 8.240 nan 0.000 0.504 177 A N 1.437 124.044 122.820 -0.354 0.000 2.462 177 A HA 0.667 4.987 4.320 0.001 0.000 0.243 177 A C 0.187 177.557 177.584 -0.356 0.000 1.076 177 A CA -0.405 51.389 52.037 -0.405 0.000 0.773 177 A CB -0.052 18.474 19.000 -0.790 0.000 1.010 177 A HN 0.697 nan 8.150 nan 0.000 0.493 178 R N 0.708 121.075 120.500 -0.222 0.000 2.807 178 R HA 0.530 4.871 4.340 0.001 0.000 0.276 178 R C -1.452 174.762 176.300 -0.143 0.000 0.979 178 R CA -0.985 55.008 56.100 -0.178 0.000 0.928 178 R CB 1.387 31.608 30.300 -0.131 0.000 1.191 178 R HN 0.625 nan 8.270 nan 0.000 0.471 179 L N 2.143 123.276 121.223 -0.149 0.000 2.275 179 L HA 0.452 4.793 4.340 0.001 0.000 0.288 179 L C -0.524 176.243 176.870 -0.171 0.000 1.046 179 L CA -0.557 54.204 54.840 -0.131 0.000 0.805 179 L CB 1.495 43.475 42.059 -0.131 0.000 1.193 179 L HN 0.466 nan 8.230 nan 0.000 0.426 180 V N 3.394 123.238 119.914 -0.118 0.000 2.628 180 V HA 0.852 4.972 4.120 0.001 0.000 0.306 180 V C -0.615 175.438 176.094 -0.068 0.000 1.045 180 V CA -0.703 61.528 62.300 -0.115 0.000 0.905 180 V CB 1.682 33.484 31.823 -0.034 0.000 0.997 180 V HN 0.499 nan 8.190 nan 0.000 0.436 181 V N 3.088 122.980 119.914 -0.037 0.000 2.760 181 V HA 0.439 4.559 4.120 0.001 0.000 0.309 181 V C -0.064 176.158 176.094 0.213 0.000 1.077 181 V CA -0.675 61.683 62.300 0.097 0.000 0.910 181 V CB 1.813 33.719 31.823 0.138 0.000 1.008 181 V HN 1.061 nan 8.190 nan 0.000 0.424 182 N N 3.556 122.347 118.700 0.152 0.000 2.468 182 N HA 0.115 4.855 4.740 0.001 0.000 0.265 182 N C 1.153 176.746 175.510 0.138 0.000 1.199 182 N CA 0.044 53.174 53.050 0.132 0.000 0.928 182 N CB 0.968 39.512 38.487 0.095 0.000 1.059 182 N HN 0.583 nan 8.380 nan 0.000 0.467 183 R N 2.768 123.333 120.500 0.109 0.000 2.105 183 R HA -0.171 4.169 4.340 0.001 0.000 0.239 183 R C 1.813 178.120 176.300 0.012 0.000 1.135 183 R CA 1.718 57.836 56.100 0.029 0.000 0.967 183 R CB 0.043 30.328 30.300 -0.025 0.000 0.861 183 R HN 0.708 nan 8.270 nan 0.000 0.442 184 Q N -0.063 119.753 119.800 0.027 0.000 2.079 184 Q HA -0.071 4.269 4.340 0.001 0.000 0.200 184 Q C 2.226 178.244 176.000 0.030 0.000 0.974 184 Q CA 1.456 57.271 55.803 0.020 0.000 0.840 184 Q CB -0.115 28.637 28.738 0.023 0.000 0.898 184 Q HN 0.363 nan 8.270 nan 0.000 0.430 185 A N 0.930 123.779 122.820 0.049 0.000 1.933 185 A HA -0.167 4.153 4.320 0.001 0.000 0.218 185 A C 2.055 179.672 177.584 0.055 0.000 1.175 185 A CA 1.048 53.118 52.037 0.055 0.000 0.628 185 A CB -0.570 18.472 19.000 0.070 0.000 0.814 185 A HN 0.348 nan 8.150 nan 0.000 0.444 186 L N 0.606 121.868 121.223 0.065 0.000 2.042 186 L HA -0.211 4.129 4.340 0.001 0.000 0.210 186 L C 2.340 179.228 176.870 0.029 0.000 1.076 186 L CA 2.849 57.728 54.840 0.064 0.000 0.749 186 L CB -0.541 41.560 42.059 0.069 0.000 0.893 186 L HN 0.554 nan 8.230 nan 0.000 0.432 187 K N -0.884 119.522 120.400 0.009 0.000 2.062 187 K HA -0.070 4.251 4.320 0.001 0.000 0.205 187 K C 1.873 178.479 176.600 0.010 0.000 1.051 187 K CA 1.776 58.063 56.287 0.000 0.000 0.941 187 K CB -0.744 31.750 32.500 -0.011 0.000 0.719 187 K HN 0.353 nan 8.250 nan 0.000 0.440 188 L N 0.312 121.545 121.223 0.016 0.000 2.418 188 L HA 0.097 4.438 4.340 0.001 0.000 0.218 188 L C 1.018 177.902 176.870 0.023 0.000 1.125 188 L CA 0.711 55.562 54.840 0.018 0.000 0.835 188 L CB -0.007 42.064 42.059 0.020 0.000 0.953 188 L HN 0.160 nan 8.230 nan 0.000 0.454 189 K N -0.453 119.965 120.400 0.029 0.000 2.792 189 K HA 0.153 4.473 4.320 0.001 0.000 0.207 189 K C 1.175 177.795 176.600 0.033 0.000 1.103 189 K CA -0.203 56.103 56.287 0.032 0.000 1.048 189 K CB 0.733 33.258 32.500 0.040 0.000 0.777 189 K HN 0.014 nan 8.250 nan 0.000 0.468 190 R N 1.455 121.972 120.500 0.028 0.000 2.096 190 R HA -0.193 4.147 4.340 0.001 0.000 0.240 190 R C 1.914 178.230 176.300 0.026 0.000 1.139 190 R CA 2.007 58.124 56.100 0.028 0.000 0.952 190 R CB -0.157 30.154 30.300 0.019 0.000 0.854 190 R HN 0.298 nan 8.270 nan 0.000 0.436 191 A N -0.011 122.822 122.820 0.021 0.000 1.986 191 A HA -0.142 4.179 4.320 0.001 0.000 0.220 191 A C 2.167 179.762 177.584 0.018 0.000 1.171 191 A CA 1.921 53.969 52.037 0.018 0.000 0.640 191 A CB -0.281 18.728 19.000 0.015 0.000 0.811 191 A HN 0.285 nan 8.150 nan 0.000 0.451 192 V N -0.864 119.063 119.914 0.022 0.000 2.581 192 V HA -0.027 4.093 4.120 0.001 0.000 0.240 192 V C 2.394 178.502 176.094 0.023 0.000 1.054 192 V CA 1.163 63.475 62.300 0.020 0.000 1.076 192 V CB -0.467 31.369 31.823 0.022 0.000 0.748 192 V HN 0.521 nan 8.190 nan 0.000 0.474 193 L N 0.197 121.440 121.223 0.034 0.000 2.109 193 L HA -0.124 4.217 4.340 0.001 0.000 0.207 193 L C 2.513 179.413 176.870 0.049 0.000 1.086 193 L CA 1.612 56.478 54.840 0.044 0.000 0.760 193 L CB -0.534 41.564 42.059 0.064 0.000 0.910 193 L HN 0.320 nan 8.230 nan 0.000 0.437 194 K N 0.678 121.107 120.400 0.047 0.000 2.002 194 K HA -0.162 4.159 4.320 0.001 0.000 0.209 194 K C -0.466 176.154 176.600 0.034 0.000 1.048 194 K CA 1.535 57.852 56.287 0.048 0.000 0.930 194 K CB -0.732 31.790 32.500 0.038 0.000 0.714 194 K HN 0.137 nan 8.250 nan 0.000 0.438 195 P HA -0.133 nan 4.420 nan 0.000 0.218 195 P C 1.229 178.534 177.300 0.008 0.000 1.149 195 P CA 0.748 63.856 63.100 0.014 0.000 0.817 195 P CB 0.048 31.753 31.700 0.009 0.000 0.785 196 L N -0.582 120.646 121.223 0.008 0.000 2.017 196 L HA -0.134 4.206 4.340 0.001 0.000 0.208 196 L C 2.171 179.039 176.870 -0.004 0.000 1.073 196 L CA 1.779 56.618 54.840 -0.002 0.000 0.745 196 L CB -1.157 40.901 42.059 -0.002 0.000 0.894 196 L HN -0.135 nan 8.230 nan 0.000 0.432 197 I N -0.800 119.775 120.570 0.008 0.000 2.163 197 I HA -0.345 3.825 4.170 0.001 0.000 0.243 197 I C 2.626 178.743 176.117 0.000 0.000 1.085 197 I CA 1.728 63.028 61.300 0.000 0.000 1.347 197 I CB -0.429 37.589 38.000 0.030 0.000 1.044 197 I HN 0.495 nan 8.210 nan 0.000 0.408 198 Q N 0.860 120.667 119.800 0.011 0.000 2.084 198 Q HA -0.288 4.052 4.340 0.001 0.000 0.202 198 Q C 2.341 178.341 176.000 0.000 0.000 0.978 198 Q CA 1.737 57.545 55.803 0.009 0.000 0.844 198 Q CB -0.027 28.719 28.738 0.012 0.000 0.898 198 Q HN 0.207 nan 8.270 nan 0.000 0.426 199 R N 0.541 121.039 120.500 -0.003 0.000 2.075 199 R HA -0.058 4.283 4.340 0.001 0.000 0.232 199 R C 2.204 178.498 176.300 -0.010 0.000 1.126 199 R CA 1.351 57.446 56.100 -0.008 0.000 0.963 199 R CB -0.744 29.549 30.300 -0.012 0.000 0.858 199 R HN 0.367 nan 8.270 nan 0.000 0.435 200 L N -0.010 121.205 121.223 -0.013 0.000 2.131 200 L HA -0.132 4.208 4.340 0.001 0.000 0.210 200 L C 2.526 179.390 176.870 -0.010 0.000 1.092 200 L CA 1.553 56.385 54.840 -0.013 0.000 0.759 200 L CB -0.319 41.727 42.059 -0.022 0.000 0.903 200 L HN 0.195 nan 8.230 nan 0.000 0.435 201 R N -0.022 120.470 120.500 -0.014 0.000 2.096 201 R HA -0.160 4.181 4.340 0.001 0.000 0.235 201 R C 2.083 178.379 176.300 -0.006 0.000 1.127 201 R CA 1.374 57.466 56.100 -0.013 0.000 0.968 201 R CB -0.221 30.073 30.300 -0.011 0.000 0.861 201 R HN 0.476 nan 8.270 nan 0.000 0.440 202 E N 0.448 120.646 120.200 -0.004 0.000 2.208 202 E HA -0.113 4.237 4.350 0.001 0.000 0.193 202 E C 1.319 177.919 176.600 0.000 0.000 0.988 202 E CA 0.716 57.114 56.400 -0.002 0.000 0.828 202 E CB 0.103 29.801 29.700 -0.003 0.000 0.763 202 E HN 0.330 nan 8.360 nan 0.000 0.478 203 L N 0.561 121.785 121.223 0.002 0.000 2.628 203 L HA 0.151 4.492 4.340 0.001 0.000 0.229 203 L C 0.197 177.084 176.870 0.028 0.000 1.137 203 L CA -0.131 54.714 54.840 0.009 0.000 0.909 203 L CB 0.414 42.476 42.059 0.004 0.000 1.137 203 L HN -0.125 nan 8.230 nan 0.000 0.470 204 S N -0.597 115.116 115.700 0.021 0.000 2.526 204 S HA 0.834 5.305 4.470 0.001 0.000 0.293 204 S C 0.071 174.679 174.600 0.014 0.000 1.092 204 S CA -0.558 57.660 58.200 0.030 0.000 0.980 204 S CB 2.417 65.624 63.200 0.010 0.000 1.048 204 S HN 0.244 nan 8.310 nan 0.000 0.483 205 G N 0.852 109.665 108.800 0.022 0.000 2.721 205 G HA2 0.646 4.606 3.960 0.001 0.000 0.296 205 G HA3 0.646 4.606 3.960 0.001 0.000 0.296 205 G C -0.520 174.383 174.900 0.006 0.000 1.383 205 G CA -0.586 44.519 45.100 0.008 0.000 0.788 205 G HN 0.807 nan 8.290 nan 0.000 0.500 206 S N 0.000 115.698 115.700 -0.004 0.000 2.498 206 S HA 0.000 4.470 4.470 0.001 0.000 0.327 206 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 206 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517