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 3igs_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXSLLEQL DKNIAASGGL IVSCQPVPGS PLDKPEIVAA XALAAEQAGA DATA SEQUENCE VAVRIEGIDN LRXTRSLVSV PIIGIIKRDL DESPVRITPF LDDVDALAQA DATA SEQUENCE GAAIIAVDGT ARQRPVAVEA LLARIHHHHL LTXADCSSVD DGLACQRLGA DATA SEQUENCE DIIGTTXSGY TTPDTPEEPD LPLVKALHDA GCRVIAEGRY NSPALAAEAI DATA SEQUENCE RYGAWAVTVG SAITRLEHIC GWYNDALKKA AS 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.607 174.600 0.011 0.000 1.055 -2 S CA 0.000 58.206 58.200 0.010 0.000 1.107 -2 S CB 0.000 63.205 63.200 0.009 0.000 0.593 -1 N N 1.193 119.901 118.700 0.013 0.000 2.370 -1 N HA 0.289 5.028 4.740 -0.000 0.000 0.198 -1 N C 0.538 176.058 175.510 0.018 0.000 1.156 -1 N CA 0.172 53.230 53.050 0.014 0.000 0.839 -1 N CB 0.117 38.612 38.487 0.013 0.000 0.989 -1 N HN 0.544 nan 8.380 nan 0.000 0.468 3 L N 1.403 122.659 121.223 0.055 0.000 2.046 3 L HA 0.205 4.545 4.340 -0.000 0.000 0.208 3 L C 2.128 179.078 176.870 0.132 0.000 1.077 3 L CA 1.649 56.537 54.840 0.080 0.000 0.747 3 L CB -1.151 40.954 42.059 0.077 0.000 0.896 3 L HN 0.820 nan 8.230 nan 0.000 0.432 4 L N -0.674 120.627 121.223 0.131 0.000 2.042 4 L HA -0.243 4.096 4.340 -0.000 0.000 0.210 4 L C 2.525 179.537 176.870 0.237 0.000 1.076 4 L CA 1.690 56.648 54.840 0.196 0.000 0.749 4 L CB -0.572 41.515 42.059 0.046 0.000 0.893 4 L HN 0.379 nan 8.230 nan 0.000 0.432 5 E N -0.547 119.735 120.200 0.137 0.000 2.107 5 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 5 E C 2.226 178.896 176.600 0.117 0.000 0.982 5 E CA 0.763 57.238 56.400 0.124 0.000 0.809 5 E CB -0.019 29.724 29.700 0.073 0.000 0.756 5 E HN 0.551 nan 8.360 nan 0.000 0.459 6 Q N 0.527 120.385 119.800 0.097 0.000 2.061 6 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 6 Q C 2.299 178.338 176.000 0.065 0.000 0.984 6 Q CA 1.131 56.974 55.803 0.067 0.000 0.846 6 Q CB -0.089 28.681 28.738 0.053 0.000 0.902 6 Q HN 0.286 nan 8.270 nan 0.000 0.421 7 L N 0.584 121.874 121.223 0.111 0.000 2.056 7 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 7 L C 1.862 178.731 176.870 -0.003 0.000 1.078 7 L CA 0.855 55.713 54.840 0.031 0.000 0.749 7 L CB -0.377 41.728 42.059 0.077 0.000 0.901 7 L HN 0.210 nan 8.230 nan 0.000 0.433 8 D N 0.453 120.990 120.400 0.228 0.000 2.126 8 D HA -0.228 4.411 4.640 -0.000 0.000 0.190 8 D C 2.166 178.503 176.300 0.063 0.000 1.001 8 D CA 1.467 55.604 54.000 0.229 0.000 0.841 8 D CB -0.112 40.851 40.800 0.271 0.000 0.949 8 D HN 0.282 nan 8.370 nan 0.000 0.446 9 K N 0.039 120.472 120.400 0.055 0.000 2.057 9 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 9 K C 1.898 178.489 176.600 -0.016 0.000 1.049 9 K CA 0.901 57.201 56.287 0.021 0.000 0.931 9 K CB -0.105 32.410 32.500 0.026 0.000 0.714 9 K HN -0.007 nan 8.250 nan 0.000 0.440 10 N N 1.205 119.882 118.700 -0.038 0.000 2.354 10 N HA -0.019 4.720 4.740 -0.000 0.000 0.179 10 N C 1.536 176.984 175.510 -0.103 0.000 1.021 10 N CA 0.631 53.644 53.050 -0.062 0.000 0.887 10 N CB 0.033 38.483 38.487 -0.062 0.000 0.974 10 N HN 0.097 nan 8.380 nan 0.000 0.437 11 I N 0.276 120.749 120.570 -0.161 0.000 2.163 11 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 11 I C 2.196 178.242 176.117 -0.119 0.000 1.085 11 I CA 1.255 62.430 61.300 -0.208 0.000 1.347 11 I CB -0.303 37.475 38.000 -0.371 0.000 1.044 11 I HN 0.129 nan 8.210 nan 0.000 0.408 12 A N 0.432 123.209 122.820 -0.072 0.000 1.933 12 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 12 A C 2.477 180.040 177.584 -0.035 0.000 1.175 12 A CA 1.843 53.857 52.037 -0.038 0.000 0.628 12 A CB -0.750 18.245 19.000 -0.009 0.000 0.814 12 A HN 0.441 nan 8.150 nan 0.000 0.444 13 A N -1.286 121.512 122.820 -0.037 0.000 1.930 13 A HA 0.091 4.411 4.320 -0.000 0.000 0.215 13 A C 2.303 179.866 177.584 -0.035 0.000 1.176 13 A CA 1.881 53.901 52.037 -0.029 0.000 0.632 13 A CB -0.350 18.636 19.000 -0.024 0.000 0.819 13 A HN 0.428 nan 8.150 nan 0.000 0.445 14 S N -2.884 112.786 115.700 -0.050 0.000 2.497 14 S HA 0.415 4.885 4.470 -0.000 0.000 0.221 14 S C 1.409 175.975 174.600 -0.057 0.000 1.037 14 S CA 0.847 59.016 58.200 -0.051 0.000 0.920 14 S CB 0.791 63.957 63.200 -0.057 0.000 0.800 14 S HN 1.299 nan 8.310 nan 0.000 0.505 15 G N 0.356 109.111 108.800 -0.075 0.000 2.905 15 G HA2 0.126 4.086 3.960 -0.000 0.000 0.196 15 G HA3 0.126 4.086 3.960 -0.000 0.000 0.196 15 G C 0.715 175.545 174.900 -0.117 0.000 1.044 15 G CA -0.057 44.995 45.100 -0.078 0.000 0.778 15 G HN 1.356 nan 8.290 nan 0.000 0.474 16 G N -0.648 108.065 108.800 -0.145 0.000 2.145 16 G HA2 0.152 4.111 3.960 -0.000 0.000 0.176 16 G HA3 0.152 4.111 3.960 -0.000 0.000 0.176 16 G C 0.167 174.962 174.900 -0.175 0.000 1.013 16 G CA 0.388 45.362 45.100 -0.211 0.000 0.689 16 G HN 1.696 nan 8.290 nan 0.000 0.506 17 L N 1.218 122.367 121.223 -0.123 0.000 2.360 17 L HA 0.747 5.086 4.340 -0.000 0.000 0.276 17 L C 0.272 177.088 176.870 -0.089 0.000 1.121 17 L CA -0.458 54.326 54.840 -0.093 0.000 0.845 17 L CB 0.529 42.553 42.059 -0.058 0.000 1.143 17 L HN 0.177 nan 8.230 nan 0.000 0.452 18 I N 5.826 126.349 120.570 -0.078 0.000 2.378 18 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 18 I C -0.746 175.354 176.117 -0.028 0.000 0.992 18 I CA -0.847 60.419 61.300 -0.056 0.000 1.154 18 I CB 1.825 39.792 38.000 -0.056 0.000 1.315 18 I HN 0.258 nan 8.210 nan 0.000 0.448 19 V N 5.161 125.063 119.914 -0.019 0.000 2.350 19 V HA 0.178 4.298 4.120 -0.000 0.000 0.276 19 V C 0.423 176.515 176.094 -0.004 0.000 1.028 19 V CA -0.381 61.915 62.300 -0.006 0.000 0.860 19 V CB 1.429 33.248 31.823 -0.005 0.000 0.990 19 V HN 0.780 nan 8.190 nan 0.000 0.453 20 S N 4.603 120.304 115.700 0.001 0.000 2.448 20 S HA 0.150 4.620 4.470 -0.000 0.000 0.279 20 S C 0.121 174.716 174.600 -0.008 0.000 1.195 20 S CA -0.555 57.643 58.200 -0.004 0.000 1.051 20 S CB -0.118 63.080 63.200 -0.003 0.000 0.948 20 S HN 0.833 nan 8.310 nan 0.000 0.493 21 C N 6.414 125.708 119.300 -0.010 0.000 2.560 21 C HA 0.409 4.868 4.460 -0.000 0.000 0.506 21 C C 0.338 175.318 174.990 -0.017 0.000 1.116 21 C CA -0.667 58.343 59.018 -0.012 0.000 1.425 21 C CB -1.774 25.960 27.740 -0.010 0.000 1.543 21 C HN 0.778 nan 8.230 nan 0.000 0.586 22 Q N 2.129 121.914 119.800 -0.024 0.000 2.523 22 Q HA 0.259 4.599 4.340 -0.000 0.000 0.251 22 Q C -2.480 173.499 176.000 -0.035 0.000 1.033 22 Q CA -1.444 54.341 55.803 -0.029 0.000 0.746 22 Q CB 1.920 30.636 28.738 -0.037 0.000 1.189 22 Q HN 0.379 nan 8.270 nan 0.000 0.508 23 P HA -0.013 nan 4.420 nan 0.000 0.273 23 P C -0.202 177.080 177.300 -0.029 0.000 1.250 23 P CA -0.392 62.690 63.100 -0.029 0.000 0.793 23 P CB 0.633 32.319 31.700 -0.023 0.000 1.011 24 V N 2.790 122.688 119.914 -0.027 0.000 2.599 24 V HA 0.049 4.168 4.120 -0.000 0.000 0.300 24 V C -1.897 174.189 176.094 -0.014 0.000 1.034 24 V CA -0.889 61.400 62.300 -0.017 0.000 1.115 24 V CB -0.350 31.466 31.823 -0.011 0.000 0.934 24 V HN 0.562 nan 8.190 nan 0.000 0.485 25 P HA 0.182 nan 4.420 nan 0.000 0.264 25 P C 0.932 178.228 177.300 -0.007 0.000 1.193 25 P CA 1.367 64.461 63.100 -0.009 0.000 0.763 25 P CB 0.558 32.254 31.700 -0.007 0.000 0.810 26 G N 1.944 110.740 108.800 -0.008 0.000 2.184 26 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.264 26 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.264 26 G C 0.609 175.503 174.900 -0.009 0.000 0.975 26 G CA 0.333 45.429 45.100 -0.007 0.000 0.642 26 G HN 0.765 nan 8.290 nan 0.000 0.536 27 S N 0.757 116.450 115.700 -0.012 0.000 2.566 27 S HA 0.365 4.835 4.470 -0.000 0.000 0.280 27 S C 0.007 174.599 174.600 -0.014 0.000 1.343 27 S CA 0.041 58.232 58.200 -0.015 0.000 1.036 27 S CB 0.887 64.076 63.200 -0.019 0.000 0.866 27 S HN 0.070 nan 8.310 nan 0.000 0.526 28 P HA -0.048 nan 4.420 nan 0.000 0.220 28 P C 0.817 178.108 177.300 -0.015 0.000 1.144 28 P CA 1.126 64.218 63.100 -0.014 0.000 0.800 28 P CB 0.032 31.722 31.700 -0.016 0.000 0.772 29 L N -1.658 119.555 121.223 -0.017 0.000 2.558 29 L HA 0.064 4.404 4.340 -0.000 0.000 0.225 29 L C 0.922 177.782 176.870 -0.015 0.000 1.128 29 L CA 0.268 55.098 54.840 -0.017 0.000 0.868 29 L CB -0.456 41.590 42.059 -0.021 0.000 1.006 29 L HN -0.141 nan 8.230 nan 0.000 0.454 30 D N 1.856 122.248 120.400 -0.014 0.000 2.619 30 D HA 0.097 4.737 4.640 -0.000 0.000 0.224 30 D C -0.295 175.999 176.300 -0.010 0.000 1.133 30 D CA 0.161 54.154 54.000 -0.013 0.000 1.017 30 D CB 0.146 40.939 40.800 -0.012 0.000 1.077 30 D HN -0.112 nan 8.370 nan 0.000 0.503 31 K N 2.281 122.675 120.400 -0.010 0.000 2.422 31 K HA 0.309 4.629 4.320 -0.000 0.000 0.251 31 K C -2.045 174.551 176.600 -0.007 0.000 0.933 31 K CA -1.926 54.356 56.287 -0.008 0.000 0.798 31 K CB 1.616 34.111 32.500 -0.008 0.000 1.238 31 K HN -0.115 nan 8.250 nan 0.000 0.428 32 P HA -0.128 nan 4.420 nan 0.000 0.216 32 P C 0.685 177.982 177.300 -0.005 0.000 1.150 32 P CA 1.361 64.458 63.100 -0.005 0.000 0.837 32 P CB 0.429 32.127 31.700 -0.004 0.000 0.786 33 E N -0.818 119.378 120.200 -0.005 0.000 2.153 33 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 33 E C 1.935 178.531 176.600 -0.006 0.000 0.988 33 E CA 0.862 57.259 56.400 -0.005 0.000 0.811 33 E CB -0.472 29.225 29.700 -0.005 0.000 0.746 33 E HN 0.285 nan 8.360 nan 0.000 0.466 34 I N 0.274 120.840 120.570 -0.008 0.000 2.286 34 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 34 I C 2.276 178.388 176.117 -0.009 0.000 1.104 34 I CA 0.540 61.834 61.300 -0.009 0.000 1.397 34 I CB -0.169 37.825 38.000 -0.010 0.000 1.072 34 I HN -0.016 nan 8.210 nan 0.000 0.417 35 V N 1.363 121.272 119.914 -0.009 0.000 2.287 35 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 35 V C 2.779 178.869 176.094 -0.008 0.000 1.053 35 V CA 2.168 64.462 62.300 -0.009 0.000 1.027 35 V CB -1.019 30.799 31.823 -0.009 0.000 0.646 35 V HN 0.503 nan 8.190 nan 0.000 0.447 36 A N -0.183 122.633 122.820 -0.006 0.000 1.902 36 A HA 0.106 4.426 4.320 -0.000 0.000 0.217 36 A C 1.705 179.286 177.584 -0.006 0.000 1.181 36 A CA 1.300 53.334 52.037 -0.005 0.000 0.623 36 A CB -0.644 18.354 19.000 -0.004 0.000 0.818 36 A HN 0.624 nan 8.150 nan 0.000 0.443 40 L N 0.694 121.913 121.223 -0.006 0.000 2.017 40 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 40 L C 3.029 179.895 176.870 -0.006 0.000 1.073 40 L CA 1.649 56.486 54.840 -0.006 0.000 0.745 40 L CB -0.432 41.624 42.059 -0.005 0.000 0.894 40 L HN 0.544 nan 8.230 nan 0.000 0.432 41 A N -0.040 122.776 122.820 -0.006 0.000 1.908 41 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 41 A C 2.527 180.108 177.584 -0.006 0.000 1.181 41 A CA 1.874 53.908 52.037 -0.005 0.000 0.627 41 A CB -0.805 18.192 19.000 -0.005 0.000 0.818 41 A HN 0.420 nan 8.150 nan 0.000 0.445 42 A N 0.702 123.518 122.820 -0.007 0.000 1.883 42 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 42 A C 1.998 179.575 177.584 -0.012 0.000 1.186 42 A CA 1.892 53.924 52.037 -0.009 0.000 0.624 42 A CB -0.689 18.306 19.000 -0.009 0.000 0.822 42 A HN 0.816 nan 8.150 nan 0.000 0.444 43 E N -0.378 119.815 120.200 -0.012 0.000 2.274 43 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 43 E C 1.593 178.186 176.600 -0.013 0.000 0.996 43 E CA 1.095 57.487 56.400 -0.014 0.000 0.840 43 E CB -0.326 29.366 29.700 -0.013 0.000 0.772 43 E HN 0.738 nan 8.360 nan 0.000 0.491 44 Q N -0.065 119.729 119.800 -0.010 0.000 2.444 44 Q HA 0.159 4.499 4.340 -0.000 0.000 0.206 44 Q C 0.774 176.769 176.000 -0.009 0.000 0.948 44 Q CA 0.591 56.389 55.803 -0.008 0.000 0.946 44 Q CB 0.595 29.329 28.738 -0.006 0.000 1.027 44 Q HN 0.419 nan 8.270 nan 0.000 0.513 45 A N -0.874 121.940 122.820 -0.010 0.000 2.605 45 A HA 0.519 4.839 4.320 -0.000 0.000 0.292 45 A C 0.968 178.543 177.584 -0.015 0.000 1.055 45 A CA 0.248 52.279 52.037 -0.010 0.000 0.969 45 A CB 0.343 19.340 19.000 -0.006 0.000 1.236 45 A HN 0.273 nan 8.150 nan 0.000 0.534 46 G N -1.111 107.678 108.800 -0.019 0.000 2.157 46 G HA2 0.141 4.101 3.960 -0.000 0.000 0.239 46 G HA3 0.141 4.101 3.960 -0.000 0.000 0.239 46 G C 0.546 175.423 174.900 -0.038 0.000 0.982 46 G CA 0.111 45.194 45.100 -0.027 0.000 0.650 46 G HN 1.789 nan 8.290 nan 0.000 0.527 47 A N 0.170 122.970 122.820 -0.034 0.000 2.511 47 A HA 0.603 4.923 4.320 -0.000 0.000 0.242 47 A C 1.787 179.338 177.584 -0.055 0.000 1.069 47 A CA 0.832 52.842 52.037 -0.044 0.000 0.763 47 A CB 0.665 19.646 19.000 -0.033 0.000 1.001 47 A HN 1.648 nan 8.150 nan 0.000 0.498 48 V N -0.522 119.344 119.914 -0.080 0.000 3.235 48 V HA 0.535 4.655 4.120 -0.000 0.000 0.259 48 V C 0.732 176.780 176.094 -0.077 0.000 1.133 48 V CA 1.138 63.381 62.300 -0.094 0.000 1.128 48 V CB -1.398 30.330 31.823 -0.157 0.000 0.757 48 V HN 1.799 nan 8.190 nan 0.000 0.469 49 A N -0.157 122.625 122.820 -0.064 0.000 2.586 49 A HA 0.806 5.126 4.320 -0.000 0.000 0.290 49 A C -0.924 176.644 177.584 -0.027 0.000 1.086 49 A CA 0.028 52.042 52.037 -0.038 0.000 0.665 49 A CB 1.640 20.620 19.000 -0.034 0.000 1.279 49 A HN 1.383 nan 8.150 nan 0.000 0.423 50 V N -1.711 118.195 119.914 -0.012 0.000 2.962 50 V HA 0.888 5.008 4.120 -0.000 0.000 0.313 50 V C -0.376 175.718 176.094 -0.001 0.000 1.099 50 V CA -0.901 61.394 62.300 -0.008 0.000 0.971 50 V CB 1.725 33.544 31.823 -0.007 0.000 1.028 50 V HN 1.168 nan 8.190 nan 0.000 0.430 51 R N 3.246 123.746 120.500 -0.001 0.000 2.338 51 R HA 0.738 5.078 4.340 -0.000 0.000 0.317 51 R C -1.477 174.821 176.300 -0.002 0.000 0.968 51 R CA -0.659 55.443 56.100 0.002 0.000 0.849 51 R CB 1.272 31.574 30.300 0.003 0.000 1.128 51 R HN 0.798 nan 8.270 nan 0.000 0.448 52 I N 3.218 123.787 120.570 -0.001 0.000 2.498 52 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 52 I C -0.379 175.735 176.117 -0.005 0.000 1.032 52 I CA -0.673 60.624 61.300 -0.004 0.000 1.073 52 I CB 1.820 39.818 38.000 -0.002 0.000 1.251 52 I HN 0.688 nan 8.210 nan 0.000 0.426 53 E N 4.163 124.358 120.200 -0.009 0.000 2.158 53 E HA 0.608 4.958 4.350 -0.000 0.000 0.271 53 E C -0.291 176.306 176.600 -0.005 0.000 0.911 53 E CA -0.228 56.166 56.400 -0.009 0.000 0.767 53 E CB 2.077 31.768 29.700 -0.016 0.000 1.120 53 E HN 0.850 nan 8.360 nan 0.000 0.405 54 G N 5.092 113.892 108.800 -0.001 0.000 2.788 54 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 54 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 54 G C 0.599 175.501 174.900 0.003 0.000 1.147 54 G CA -0.348 44.754 45.100 0.003 0.000 0.755 54 G HN 0.438 nan 8.290 nan 0.000 0.634 55 I N 1.677 122.251 120.570 0.006 0.000 2.286 55 I HA -0.109 4.060 4.170 -0.000 0.000 0.248 55 I C 2.643 178.761 176.117 0.002 0.000 1.115 55 I CA 2.414 63.717 61.300 0.004 0.000 1.392 55 I CB -1.065 36.939 38.000 0.006 0.000 1.065 55 I HN 0.823 nan 8.210 nan 0.000 0.418 56 D N 0.828 121.229 120.400 0.002 0.000 2.097 56 D HA -0.219 4.420 4.640 -0.000 0.000 0.195 56 D C 1.596 177.896 176.300 -0.001 0.000 0.989 56 D CA 1.304 55.304 54.000 0.001 0.000 0.827 56 D CB -0.920 39.880 40.800 0.001 0.000 0.966 56 D HN 0.243 nan 8.370 nan 0.000 0.456 57 N N 0.069 118.768 118.700 -0.002 0.000 2.142 57 N HA -0.076 4.664 4.740 -0.000 0.000 0.186 57 N C 1.903 177.411 175.510 -0.003 0.000 1.023 57 N CA 0.461 53.509 53.050 -0.003 0.000 0.852 57 N CB -0.416 38.068 38.487 -0.005 0.000 0.998 57 N HN 0.187 nan 8.380 nan 0.000 0.424 58 L N 1.651 122.873 121.223 -0.002 0.000 2.046 58 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 58 L C 1.031 177.900 176.870 -0.002 0.000 1.077 58 L CA 1.276 56.115 54.840 -0.002 0.000 0.747 58 L CB -0.358 41.700 42.059 -0.002 0.000 0.896 58 L HN 0.016 nan 8.230 nan 0.000 0.432 62 R N 2.542 123.042 120.500 -0.000 0.000 2.570 62 R HA 0.627 4.967 4.340 -0.000 0.000 0.277 62 R C 0.536 176.837 176.300 0.001 0.000 1.039 62 R CA 1.028 57.129 56.100 0.001 0.000 1.065 62 R CB -0.121 30.180 30.300 0.001 0.000 0.964 62 R HN 0.091 nan 8.270 nan 0.000 0.428 63 S N 0.758 116.459 115.700 0.002 0.000 2.524 63 S HA -0.164 4.305 4.470 -0.000 0.000 0.254 63 S C 0.750 175.351 174.600 0.001 0.000 1.258 63 S CA 1.281 59.483 58.200 0.002 0.000 1.448 63 S CB -1.352 61.850 63.200 0.002 0.000 1.806 63 S HN 0.657 nan 8.310 nan 0.000 0.630 64 L N 0.882 122.105 121.223 -0.000 0.000 2.168 64 L HA 0.167 4.506 4.340 -0.000 0.000 0.203 64 L C 1.308 178.177 176.870 -0.001 0.000 1.078 64 L CA 1.287 56.126 54.840 -0.001 0.000 0.780 64 L CB -0.118 41.940 42.059 -0.002 0.000 0.939 64 L HN 0.455 nan 8.230 nan 0.000 0.451 65 V N -4.049 115.864 119.914 -0.001 0.000 2.904 65 V HA 0.318 4.437 4.120 -0.000 0.000 0.305 65 V C 0.772 176.866 176.094 -0.001 0.000 1.067 65 V CA -0.317 61.982 62.300 -0.002 0.000 1.044 65 V CB 1.674 33.496 31.823 -0.003 0.000 1.050 65 V HN 0.103 nan 8.190 nan 0.000 0.475 66 S N 0.949 116.649 115.700 -0.002 0.000 2.524 66 S HA 0.215 4.684 4.470 -0.000 0.000 0.222 66 S C 0.641 175.241 174.600 0.000 0.000 1.040 66 S CA 0.484 58.684 58.200 0.000 0.000 0.915 66 S CB 0.595 63.794 63.200 -0.001 0.000 0.831 66 S HN 1.173 nan 8.310 nan 0.000 0.492 67 V N 1.403 121.315 119.914 -0.003 0.000 3.096 67 V HA 0.375 4.495 4.120 -0.000 0.000 0.306 67 V C -2.911 173.184 176.094 0.002 0.000 1.088 67 V CA -2.293 60.004 62.300 -0.005 0.000 1.129 67 V CB -0.598 31.216 31.823 -0.015 0.000 1.014 67 V HN -0.034 nan 8.190 nan 0.000 0.486 68 P HA 0.319 nan 4.420 nan 0.000 0.265 68 P C -0.523 176.787 177.300 0.016 0.000 1.193 68 P CA 0.248 63.360 63.100 0.020 0.000 0.765 68 P CB 0.193 31.914 31.700 0.036 0.000 0.823 69 I N 3.782 124.364 120.570 0.020 0.000 2.336 69 I HA 0.289 4.458 4.170 -0.000 0.000 0.292 69 I C 0.421 176.554 176.117 0.026 0.000 0.991 69 I CA -0.617 60.693 61.300 0.017 0.000 1.227 69 I CB 0.796 38.803 38.000 0.011 0.000 1.366 69 I HN 0.138 nan 8.210 nan 0.000 0.466 70 I N 5.914 126.499 120.570 0.026 0.000 2.301 70 I HA 0.287 4.456 4.170 -0.000 0.000 0.292 70 I C 0.824 176.953 176.117 0.020 0.000 1.046 70 I CA -0.000 61.319 61.300 0.032 0.000 1.282 70 I CB 0.773 38.795 38.000 0.037 0.000 1.409 70 I HN 0.622 nan 8.210 nan 0.000 0.484 71 G N 7.584 116.396 108.800 0.019 0.000 2.356 71 G HA2 0.756 4.716 3.960 -0.000 0.000 0.322 71 G HA3 0.756 4.716 3.960 -0.000 0.000 0.322 71 G C -0.611 174.294 174.900 0.009 0.000 1.125 71 G CA -0.468 44.638 45.100 0.010 0.000 0.885 71 G HN 0.679 nan 8.290 nan 0.000 0.467 72 I N -1.294 119.277 120.570 0.003 0.000 3.074 72 I HA 0.735 4.905 4.170 -0.000 0.000 0.310 72 I C -1.201 174.915 176.117 -0.003 0.000 1.153 72 I CA -1.592 59.707 61.300 -0.002 0.000 0.993 72 I CB 2.652 40.646 38.000 -0.010 0.000 1.237 72 I HN 0.279 nan 8.210 nan 0.000 0.443 73 I N 2.435 123.003 120.570 -0.004 0.000 2.447 73 I HA 0.403 4.573 4.170 -0.000 0.000 0.287 73 I C -0.599 175.509 176.117 -0.014 0.000 1.023 73 I CA -0.613 60.688 61.300 0.001 0.000 1.083 73 I CB 2.012 40.026 38.000 0.023 0.000 1.245 73 I HN 0.537 nan 8.210 nan 0.000 0.434 74 K N 6.652 127.042 120.400 -0.016 0.000 2.211 74 K HA 0.574 4.894 4.320 -0.000 0.000 0.275 74 K C -0.699 175.890 176.600 -0.017 0.000 1.024 74 K CA -0.613 55.657 56.287 -0.029 0.000 0.887 74 K CB 1.317 33.797 32.500 -0.033 0.000 1.084 74 K HN 0.486 nan 8.250 nan 0.000 0.463 75 R N 1.824 122.305 120.500 -0.032 0.000 2.686 75 R HA 0.271 4.611 4.340 -0.000 0.000 0.286 75 R C -1.154 175.134 176.300 -0.019 0.000 0.969 75 R CA -1.000 55.094 56.100 -0.010 0.000 0.898 75 R CB 1.666 31.966 30.300 -0.001 0.000 1.183 75 R HN 0.505 nan 8.270 nan 0.000 0.456 76 D N 3.515 123.917 120.400 0.004 0.000 2.396 76 D HA 0.254 4.894 4.640 -0.000 0.000 0.225 76 D C -0.285 176.025 176.300 0.018 0.000 1.121 76 D CA -0.111 53.892 54.000 0.004 0.000 0.853 76 D CB 1.186 41.992 40.800 0.009 0.000 1.043 76 D HN 0.201 nan 8.370 nan 0.000 0.500 77 L N 1.900 123.127 121.223 0.007 0.000 2.322 77 L HA 0.258 4.597 4.340 -0.000 0.000 0.279 77 L C 1.280 178.167 176.870 0.028 0.000 1.036 77 L CA -0.811 54.046 54.840 0.028 0.000 0.807 77 L CB 1.495 43.555 42.059 0.001 0.000 1.226 77 L HN 0.116 nan 8.230 nan 0.000 0.433 78 D N 0.716 121.141 120.400 0.041 0.000 2.224 78 D HA -0.137 4.502 4.640 -0.000 0.000 0.205 78 D C 1.530 177.847 176.300 0.029 0.000 0.965 78 D CA 1.060 55.080 54.000 0.032 0.000 0.852 78 D CB 0.347 41.167 40.800 0.034 0.000 0.947 78 D HN 0.611 nan 8.370 nan 0.000 0.494 79 E N 0.002 120.224 120.200 0.036 0.000 2.474 79 E HA 0.051 4.401 4.350 -0.000 0.000 0.195 79 E C 0.097 176.708 176.600 0.018 0.000 1.039 79 E CA -0.027 56.392 56.400 0.032 0.000 0.881 79 E CB 0.474 30.203 29.700 0.049 0.000 0.970 79 E HN -0.014 nan 8.360 nan 0.000 0.486 80 S N 0.860 116.564 115.700 0.007 0.000 2.552 80 S HA 0.323 4.793 4.470 -0.000 0.000 0.272 80 S C -2.555 172.038 174.600 -0.012 0.000 1.150 80 S CA -0.944 57.251 58.200 -0.008 0.000 0.849 80 S CB 1.961 65.144 63.200 -0.028 0.000 1.113 80 S HN -0.109 nan 8.310 nan 0.000 0.458 81 P HA 0.173 nan 4.420 nan 0.000 0.245 81 P C 0.163 177.452 177.300 -0.019 0.000 1.206 81 P CA 0.149 63.245 63.100 -0.006 0.000 0.781 81 P CB -0.049 31.654 31.700 0.005 0.000 0.994 82 V N 1.775 121.667 119.914 -0.038 0.000 2.585 82 V HA 0.046 4.166 4.120 -0.000 0.000 0.296 82 V C 1.783 177.828 176.094 -0.082 0.000 1.035 82 V CA 0.585 62.850 62.300 -0.058 0.000 1.084 82 V CB 0.523 32.299 31.823 -0.079 0.000 0.953 82 V HN 0.089 nan 8.190 nan 0.000 0.483 83 R N 3.095 123.551 120.500 -0.073 0.000 2.310 83 R HA 0.379 4.718 4.340 -0.000 0.000 0.199 83 R C 0.133 176.380 176.300 -0.088 0.000 0.891 83 R CA -0.119 55.934 56.100 -0.079 0.000 1.060 83 R CB 0.451 30.718 30.300 -0.055 0.000 1.188 83 R HN 0.526 nan 8.270 nan 0.000 0.607 84 I N 2.982 123.506 120.570 -0.077 0.000 2.347 84 I HA 0.028 4.198 4.170 -0.000 0.000 0.294 84 I C -0.233 175.837 176.117 -0.077 0.000 1.090 84 I CA 0.280 61.541 61.300 -0.065 0.000 1.314 84 I CB 1.006 38.978 38.000 -0.047 0.000 1.423 84 I HN 0.227 nan 8.210 nan 0.000 0.503 85 T N 6.453 120.963 114.554 -0.075 0.000 3.580 85 T HA -0.085 4.265 4.350 -0.000 0.000 0.402 85 T C -1.705 172.921 174.700 -0.124 0.000 0.765 85 T CA -0.035 62.026 62.100 -0.065 0.000 2.064 85 T CB -1.016 67.837 68.868 -0.024 0.000 1.724 85 T HN 0.550 nan 8.240 nan 0.000 0.719 86 P HA 0.185 nan 4.420 nan 0.000 0.231 86 P C 0.176 177.217 177.300 -0.432 0.000 1.168 86 P CA 0.551 63.383 63.100 -0.447 0.000 0.779 86 P CB 0.215 31.455 31.700 -0.766 0.000 0.844 87 F N -1.147 118.805 119.950 0.003 0.000 2.538 87 F HA 0.323 4.847 4.527 -0.005 0.000 0.325 87 F C 1.860 177.665 175.800 0.008 0.000 1.066 87 F CA -1.124 56.879 58.000 0.004 0.000 0.946 87 F CB 0.646 39.647 39.000 0.003 0.000 1.199 87 F HN -0.388 nan 8.300 nan 0.000 0.473 88 L N 0.614 121.970 121.223 0.222 0.000 2.079 88 L HA -0.192 4.147 4.340 -0.000 0.000 0.210 88 L C 1.542 178.485 176.870 0.122 0.000 1.081 88 L CA 1.240 56.157 54.840 0.127 0.000 0.752 88 L CB -0.301 41.804 42.059 0.077 0.000 0.896 88 L HN 0.592 nan 8.230 nan 0.000 0.433 89 D N -0.049 120.425 120.400 0.124 0.000 2.178 89 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 89 D C 1.778 178.137 176.300 0.098 0.000 0.980 89 D CA 1.026 55.073 54.000 0.079 0.000 0.842 89 D CB -0.108 40.700 40.800 0.014 0.000 0.948 89 D HN 0.324 nan 8.370 nan 0.000 0.472 90 D N -0.193 120.299 120.400 0.152 0.000 2.123 90 D HA -0.076 4.564 4.640 -0.000 0.000 0.200 90 D C 2.338 178.678 176.300 0.066 0.000 0.976 90 D CA 0.302 54.370 54.000 0.112 0.000 0.831 90 D CB -0.249 40.629 40.800 0.129 0.000 0.974 90 D HN 0.053 nan 8.370 nan 0.000 0.469 91 V N 1.900 121.861 119.914 0.078 0.000 2.282 91 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 91 V C 1.877 177.985 176.094 0.023 0.000 1.057 91 V CA 1.938 64.278 62.300 0.066 0.000 1.032 91 V CB -0.424 31.465 31.823 0.110 0.000 0.645 91 V HN 0.089 nan 8.190 nan 0.000 0.447 92 D N 0.163 120.602 120.400 0.066 0.000 2.144 92 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 92 D C 2.198 178.458 176.300 -0.066 0.000 0.984 92 D CA 1.599 55.606 54.000 0.013 0.000 0.834 92 D CB -0.363 40.511 40.800 0.124 0.000 0.955 92 D HN 0.462 nan 8.370 nan 0.000 0.465 93 A N 0.584 123.396 122.820 -0.013 0.000 1.898 93 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 93 A C 2.369 179.931 177.584 -0.037 0.000 1.181 93 A CA 0.814 52.841 52.037 -0.016 0.000 0.620 93 A CB -0.729 18.277 19.000 0.010 0.000 0.819 93 A HN 0.192 nan 8.150 nan 0.000 0.442 94 L N -0.810 120.392 121.223 -0.036 0.000 2.093 94 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 94 L C 3.084 179.910 176.870 -0.072 0.000 1.085 94 L CA 0.928 55.746 54.840 -0.036 0.000 0.755 94 L CB -0.495 41.554 42.059 -0.015 0.000 0.904 94 L HN 0.438 nan 8.230 nan 0.000 0.435 95 A N -0.449 122.278 122.820 -0.155 0.000 1.877 95 A HA -0.296 4.024 4.320 -0.000 0.000 0.216 95 A C 2.265 179.759 177.584 -0.150 0.000 1.186 95 A CA 1.892 53.791 52.037 -0.231 0.000 0.620 95 A CB -0.626 17.979 19.000 -0.658 0.000 0.822 95 A HN 0.478 nan 8.150 nan 0.000 0.443 96 Q N -0.689 119.030 119.800 -0.135 0.000 2.124 96 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 96 Q C 1.824 177.805 176.000 -0.032 0.000 0.977 96 Q CA 1.454 57.221 55.803 -0.060 0.000 0.850 96 Q CB -0.276 28.440 28.738 -0.037 0.000 0.901 96 Q HN 0.605 nan 8.270 nan 0.000 0.429 97 A N -0.844 121.956 122.820 -0.032 0.000 2.251 97 A HA 0.335 4.655 4.320 -0.000 0.000 0.209 97 A C 1.242 178.818 177.584 -0.012 0.000 1.187 97 A CA 0.743 52.770 52.037 -0.016 0.000 0.823 97 A CB -0.036 18.956 19.000 -0.012 0.000 0.846 97 A HN 0.593 nan 8.150 nan 0.000 0.486 98 G N -2.118 106.672 108.800 -0.016 0.000 2.154 98 G HA2 0.179 4.138 3.960 -0.000 0.000 0.186 98 G HA3 0.179 4.138 3.960 -0.000 0.000 0.186 98 G C 0.335 175.236 174.900 0.000 0.000 1.000 98 G CA 0.013 45.110 45.100 -0.005 0.000 0.664 98 G HN 1.462 nan 8.290 nan 0.000 0.513 99 A N 0.097 122.915 122.820 -0.004 0.000 2.462 99 A HA 0.788 5.108 4.320 -0.000 0.000 0.243 99 A C 1.546 179.143 177.584 0.022 0.000 1.076 99 A CA 1.079 53.121 52.037 0.009 0.000 0.773 99 A CB 0.747 19.751 19.000 0.006 0.000 1.010 99 A HN 1.708 nan 8.150 nan 0.000 0.493 100 A N 2.420 125.261 122.820 0.034 0.000 1.984 100 A HA 0.422 4.741 4.320 -0.000 0.000 0.214 100 A C 0.650 178.275 177.584 0.068 0.000 1.173 100 A CA 0.738 52.805 52.037 0.050 0.000 0.673 100 A CB -0.053 18.977 19.000 0.050 0.000 0.830 100 A HN 0.725 nan 8.150 nan 0.000 0.453 101 I N 0.109 120.719 120.570 0.065 0.000 2.498 101 I HA 0.415 4.584 4.170 -0.000 0.000 0.290 101 I C -1.240 174.913 176.117 0.060 0.000 1.032 101 I CA -0.469 60.878 61.300 0.079 0.000 1.073 101 I CB 2.227 40.282 38.000 0.092 0.000 1.251 101 I HN 0.018 nan 8.210 nan 0.000 0.426 102 I N 4.993 125.600 120.570 0.063 0.000 2.406 102 I HA 0.587 4.757 4.170 -0.000 0.000 0.290 102 I C 0.040 176.180 176.117 0.039 0.000 0.999 102 I CA -0.484 60.842 61.300 0.044 0.000 1.124 102 I CB 1.886 39.913 38.000 0.045 0.000 1.289 102 I HN 0.606 nan 8.210 nan 0.000 0.441 103 A N 6.647 129.483 122.820 0.028 0.000 2.305 103 A HA 0.833 5.153 4.320 -0.000 0.000 0.322 103 A C -0.505 177.082 177.584 0.006 0.000 1.187 103 A CA -0.486 51.563 52.037 0.021 0.000 0.825 103 A CB 1.227 20.241 19.000 0.023 0.000 1.164 103 A HN 0.583 nan 8.150 nan 0.000 0.498 104 V N -0.029 119.884 119.914 -0.001 0.000 2.876 104 V HA 0.520 4.639 4.120 -0.000 0.000 0.312 104 V C -0.247 175.837 176.094 -0.017 0.000 1.085 104 V CA -1.059 61.232 62.300 -0.016 0.000 0.945 104 V CB 1.781 33.593 31.823 -0.019 0.000 1.017 104 V HN 0.874 nan 8.190 nan 0.000 0.428 105 D N 2.335 122.718 120.400 -0.029 0.000 2.487 105 D HA 0.170 4.810 4.640 -0.000 0.000 0.243 105 D C 0.935 177.225 176.300 -0.017 0.000 1.154 105 D CA 1.084 55.071 54.000 -0.021 0.000 0.876 105 D CB 1.703 42.481 40.800 -0.035 0.000 1.161 105 D HN 1.016 nan 8.370 nan 0.000 0.478 106 G N 2.545 111.343 108.800 -0.004 0.000 3.453 106 G HA2 0.043 4.003 3.960 -0.000 0.000 0.263 106 G HA3 0.043 4.003 3.960 -0.000 0.000 0.263 106 G C 0.783 175.683 174.900 0.001 0.000 1.060 106 G CA 0.136 45.234 45.100 -0.004 0.000 0.793 106 G HN 0.607 nan 8.290 nan 0.000 0.532 107 T N -2.552 112.003 114.554 0.003 0.000 2.766 107 T HA 0.500 4.850 4.350 -0.000 0.000 0.295 107 T C 1.066 175.766 174.700 0.000 0.000 1.024 107 T CA 0.229 62.333 62.100 0.007 0.000 1.018 107 T CB 1.930 70.806 68.868 0.013 0.000 1.002 107 T HN 0.275 nan 8.240 nan 0.000 0.532 108 A N 1.059 123.880 122.820 0.003 0.000 2.577 108 A HA 0.320 4.640 4.320 -0.000 0.000 0.280 108 A C 0.950 178.534 177.584 0.000 0.000 1.331 108 A CA -0.705 51.333 52.037 0.000 0.000 0.935 108 A CB -0.411 18.590 19.000 0.002 0.000 1.082 108 A HN 0.759 nan 8.150 nan 0.000 0.525 109 R N -0.117 120.383 120.500 -0.001 0.000 2.637 109 R HA 0.262 4.602 4.340 -0.000 0.000 0.269 109 R C 0.240 176.538 176.300 -0.004 0.000 1.089 109 R CA -0.627 55.473 56.100 -0.001 0.000 1.177 109 R CB 0.310 30.610 30.300 0.000 0.000 1.091 109 R HN 0.386 nan 8.270 nan 0.000 0.540 110 Q N 2.556 122.355 119.800 -0.002 0.000 2.283 110 Q HA -0.055 4.285 4.340 -0.000 0.000 0.301 110 Q C -0.828 175.167 176.000 -0.008 0.000 1.063 110 Q CA 1.027 56.829 55.803 -0.001 0.000 0.952 110 Q CB 0.422 29.162 28.738 0.003 0.000 1.166 110 Q HN 0.613 nan 8.270 nan 0.000 0.381 111 R N 3.445 123.941 120.500 -0.008 0.000 2.663 111 R HA 0.428 4.768 4.340 -0.000 0.000 0.267 111 R C -2.346 173.952 176.300 -0.003 0.000 1.038 111 R CA -1.460 54.627 56.100 -0.022 0.000 0.886 111 R CB 0.624 30.903 30.300 -0.036 0.000 1.249 111 R HN 0.412 nan 8.270 nan 0.000 0.463 112 P HA 0.010 nan 4.420 nan 0.000 0.220 112 P C 0.078 177.421 177.300 0.071 0.000 1.152 112 P CA 0.507 63.647 63.100 0.066 0.000 0.812 112 P CB 0.393 32.191 31.700 0.162 0.000 0.792 113 V N 0.321 120.257 119.914 0.037 0.000 2.588 113 V HA 0.576 4.696 4.120 -0.000 0.000 0.304 113 V C 0.194 176.292 176.094 0.008 0.000 1.042 113 V CA -1.433 60.892 62.300 0.043 0.000 0.877 113 V CB 1.496 33.365 31.823 0.077 0.000 0.996 113 V HN 0.130 nan 8.190 nan 0.000 0.425 114 A N 3.672 126.497 122.820 0.009 0.000 2.483 114 A HA 0.424 4.744 4.320 -0.000 0.000 0.238 114 A C 1.326 178.905 177.584 -0.009 0.000 1.070 114 A CA 0.007 52.042 52.037 -0.002 0.000 0.770 114 A CB 0.476 19.475 19.000 -0.001 0.000 1.008 114 A HN 0.848 nan 8.150 nan 0.000 0.497 115 V N 1.758 121.663 119.914 -0.015 0.000 2.332 115 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 115 V C 2.457 178.536 176.094 -0.025 0.000 1.055 115 V CA 2.548 64.836 62.300 -0.021 0.000 1.038 115 V CB -1.053 30.758 31.823 -0.021 0.000 0.651 115 V HN 1.116 nan 8.190 nan 0.000 0.450 116 E N 0.334 120.521 120.200 -0.022 0.000 2.085 116 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 116 E C 2.213 178.798 176.600 -0.025 0.000 0.994 116 E CA 1.583 57.967 56.400 -0.026 0.000 0.801 116 E CB -0.268 29.422 29.700 -0.017 0.000 0.743 116 E HN 0.581 nan 8.360 nan 0.000 0.453 117 A N 0.779 123.590 122.820 -0.014 0.000 1.930 117 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 117 A C 2.196 179.775 177.584 -0.008 0.000 1.175 117 A CA 1.148 53.179 52.037 -0.010 0.000 0.627 117 A CB -0.588 18.412 19.000 0.000 0.000 0.815 117 A HN 0.308 nan 8.150 nan 0.000 0.443 118 L N -0.667 120.552 121.223 -0.006 0.000 2.017 118 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 118 L C 2.584 179.445 176.870 -0.014 0.000 1.073 118 L CA 1.139 55.979 54.840 0.001 0.000 0.745 118 L CB -0.592 41.464 42.059 -0.005 0.000 0.894 118 L HN 0.362 nan 8.230 nan 0.000 0.432 119 L N -0.400 120.793 121.223 -0.050 0.000 2.046 119 L HA -0.200 4.139 4.340 -0.000 0.000 0.208 119 L C 2.901 179.692 176.870 -0.131 0.000 1.077 119 L CA 1.194 55.964 54.840 -0.117 0.000 0.747 119 L CB -0.788 41.179 42.059 -0.153 0.000 0.896 119 L HN 0.253 nan 8.230 nan 0.000 0.432 120 A N 0.101 122.880 122.820 -0.069 0.000 1.933 120 A HA -0.258 4.061 4.320 -0.000 0.000 0.218 120 A C 2.351 179.957 177.584 0.037 0.000 1.175 120 A CA 1.902 53.931 52.037 -0.013 0.000 0.628 120 A CB -0.483 18.514 19.000 -0.005 0.000 0.814 120 A HN 0.282 nan 8.150 nan 0.000 0.444 121 R N 0.136 120.648 120.500 0.021 0.000 2.092 121 R HA 0.015 4.355 4.340 -0.000 0.000 0.231 121 R C 1.738 178.127 176.300 0.147 0.000 1.119 121 R CA 1.613 57.734 56.100 0.036 0.000 0.970 121 R CB -0.712 29.603 30.300 0.026 0.000 0.864 121 R HN 0.570 nan 8.270 nan 0.000 0.440 122 I N -0.703 119.956 120.570 0.148 0.000 2.226 122 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 122 I C 2.077 178.344 176.117 0.250 0.000 1.100 122 I CA 1.687 63.112 61.300 0.208 0.000 1.374 122 I CB -0.438 37.634 38.000 0.119 0.000 1.057 122 I HN 0.365 nan 8.210 nan 0.000 0.413 123 H N -1.159 117.942 119.070 0.051 0.000 2.421 123 H HA -0.240 4.315 4.556 -0.001 0.000 0.298 123 H C 2.257 177.527 175.328 -0.098 0.000 1.087 123 H CA 1.376 57.429 56.048 0.008 0.000 1.330 123 H CB -0.035 29.736 29.762 0.014 0.000 1.388 123 H HN 0.439 nan 8.280 nan 0.000 0.526 124 H N 0.091 119.111 119.070 -0.083 0.000 2.422 124 H HA -0.141 4.428 4.556 0.021 0.000 0.298 124 H C 1.611 176.600 175.328 -0.564 0.000 1.098 124 H CA 1.535 57.393 56.048 -0.316 0.000 1.315 124 H CB -0.006 29.575 29.762 -0.302 0.000 1.382 124 H HN 0.393 nan 8.280 nan 0.000 0.523 125 H N -0.256 118.690 119.070 -0.207 0.000 2.547 125 H HA 0.032 4.575 4.556 -0.020 0.000 0.266 125 H C 0.011 175.228 175.328 -0.184 0.000 0.988 125 H CA 1.004 56.931 56.048 -0.202 0.000 1.147 125 H CB -0.218 29.557 29.762 0.022 0.000 1.365 125 H HN 0.728 nan 8.280 nan 0.000 0.589 126 H N -1.334 117.770 119.070 0.056 0.000 2.839 126 H HA -0.132 4.428 4.556 0.007 0.000 0.298 126 H C -0.304 175.049 175.328 0.042 0.000 1.224 126 H CA 0.289 56.339 56.048 0.002 0.000 1.144 126 H CB -1.958 27.787 29.762 -0.029 0.000 1.372 126 H HN 0.230 nan 8.280 nan 0.000 0.408 127 L N 0.108 121.426 121.223 0.159 0.000 2.304 127 L HA 0.523 4.863 4.340 -0.000 0.000 0.268 127 L C 0.617 177.592 176.870 0.176 0.000 1.010 127 L CA -1.194 53.734 54.840 0.147 0.000 0.813 127 L CB 1.318 43.460 42.059 0.139 0.000 1.315 127 L HN 0.031 nan 8.230 nan 0.000 0.445 128 L N 0.539 121.851 121.223 0.149 0.000 2.371 128 L HA 0.357 4.697 4.340 -0.000 0.000 0.272 128 L C 0.477 177.447 176.870 0.168 0.000 1.124 128 L CA -0.310 54.632 54.840 0.170 0.000 0.816 128 L CB 1.454 43.589 42.059 0.126 0.000 1.129 128 L HN 0.730 nan 8.230 nan 0.000 0.448 132 D N 1.959 122.371 120.400 0.021 0.000 2.393 132 D HA 0.453 5.092 4.640 -0.000 0.000 0.232 132 D C -0.040 176.282 176.300 0.037 0.000 1.192 132 D CA 0.454 54.474 54.000 0.033 0.000 0.882 132 D CB 0.706 41.519 40.800 0.021 0.000 1.038 132 D HN 0.535 nan 8.370 nan 0.000 0.499 133 C N 0.581 119.910 119.300 0.049 0.000 2.531 133 C HA 0.570 5.029 4.460 -0.000 0.000 0.369 133 C C 1.528 176.555 174.990 0.062 0.000 1.258 133 C CA -0.469 58.577 59.018 0.047 0.000 1.876 133 C CB 1.607 29.370 27.740 0.039 0.000 2.256 133 C HN 0.698 nan 8.230 nan 0.000 0.510 134 S N -0.765 114.965 115.700 0.051 0.000 2.651 134 S HA 0.259 4.729 4.470 -0.000 0.000 0.259 134 S C 0.060 174.682 174.600 0.036 0.000 1.073 134 S CA 0.416 58.647 58.200 0.052 0.000 1.090 134 S CB -0.080 63.149 63.200 0.048 0.000 1.042 134 S HN 1.151 nan 8.310 nan 0.000 0.581 135 S N -0.385 115.335 115.700 0.033 0.000 2.625 135 S HA 0.635 5.105 4.470 -0.000 0.000 0.271 135 S C 0.623 175.241 174.600 0.029 0.000 1.161 135 S CA -0.162 58.054 58.200 0.027 0.000 0.820 135 S CB 0.968 64.179 63.200 0.018 0.000 1.137 135 S HN 0.047 nan 8.310 nan 0.000 0.470 136 V N 1.280 121.210 119.914 0.027 0.000 2.287 136 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 136 V C 2.101 178.206 176.094 0.018 0.000 1.053 136 V CA 2.534 64.849 62.300 0.026 0.000 1.027 136 V CB -0.974 30.863 31.823 0.024 0.000 0.646 136 V HN 0.901 nan 8.190 nan 0.000 0.447 137 D N 0.317 120.725 120.400 0.014 0.000 2.097 137 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 137 D C 1.869 178.175 176.300 0.009 0.000 0.989 137 D CA 1.650 55.655 54.000 0.010 0.000 0.827 137 D CB -0.455 40.350 40.800 0.008 0.000 0.966 137 D HN 0.724 nan 8.370 nan 0.000 0.456 138 D N -0.221 120.186 120.400 0.012 0.000 2.183 138 D HA -0.050 4.589 4.640 -0.000 0.000 0.203 138 D C 2.122 178.429 176.300 0.012 0.000 0.969 138 D CA 1.338 55.344 54.000 0.011 0.000 0.842 138 D CB -0.933 39.874 40.800 0.012 0.000 0.957 138 D HN 0.210 nan 8.370 nan 0.000 0.484 139 G N 0.802 109.613 108.800 0.018 0.000 2.404 139 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.215 139 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.215 139 G C 1.804 176.711 174.900 0.010 0.000 1.174 139 G CA 0.710 45.822 45.100 0.020 0.000 0.780 139 G HN 0.326 nan 8.290 nan 0.000 0.537 140 L N 0.623 121.851 121.223 0.008 0.000 2.093 140 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 140 L C 3.398 180.266 176.870 -0.003 0.000 1.085 140 L CA 0.865 55.706 54.840 0.001 0.000 0.755 140 L CB -0.407 41.653 42.059 0.002 0.000 0.904 140 L HN 0.316 nan 8.230 nan 0.000 0.435 141 A N -0.700 122.119 122.820 -0.002 0.000 1.933 141 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 141 A C 2.378 179.957 177.584 -0.009 0.000 1.175 141 A CA 1.869 53.903 52.037 -0.005 0.000 0.628 141 A CB -1.050 17.948 19.000 -0.003 0.000 0.814 141 A HN 0.535 nan 8.150 nan 0.000 0.444 142 C N -1.464 117.830 119.300 -0.009 0.000 2.457 142 C HA -0.027 4.433 4.460 -0.000 0.000 0.278 142 C C 2.798 177.776 174.990 -0.021 0.000 1.309 142 C CA 1.197 60.205 59.018 -0.016 0.000 1.735 142 C CB -0.961 26.772 27.740 -0.012 0.000 1.992 142 C HN 0.777 nan 8.230 nan 0.000 0.493 143 Q N 1.315 121.106 119.800 -0.015 0.000 2.096 143 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 143 Q C 2.287 178.276 176.000 -0.017 0.000 0.982 143 Q CA 1.774 57.566 55.803 -0.018 0.000 0.850 143 Q CB -0.314 28.414 28.738 -0.017 0.000 0.901 143 Q HN 0.560 nan 8.270 nan 0.000 0.422 144 R N -0.437 120.054 120.500 -0.014 0.000 2.120 144 R HA -0.053 4.287 4.340 -0.000 0.000 0.234 144 R C 2.201 178.494 176.300 -0.012 0.000 1.123 144 R CA 1.288 57.381 56.100 -0.012 0.000 0.975 144 R CB -0.330 29.965 30.300 -0.009 0.000 0.866 144 R HN 0.322 nan 8.270 nan 0.000 0.446 145 L N -0.496 120.717 121.223 -0.018 0.000 2.465 145 L HA 0.030 4.370 4.340 -0.000 0.000 0.224 145 L C 1.141 177.992 176.870 -0.030 0.000 1.145 145 L CA 0.796 55.621 54.840 -0.024 0.000 0.834 145 L CB -0.011 42.027 42.059 -0.035 0.000 0.944 145 L HN 0.529 nan 8.230 nan 0.000 0.451 146 G N -0.492 108.295 108.800 -0.023 0.000 2.138 146 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.193 146 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.193 146 G C 0.338 175.222 174.900 -0.026 0.000 0.998 146 G CA -0.204 44.895 45.100 -0.002 0.000 0.668 146 G HN 0.449 nan 8.290 nan 0.000 0.516 147 A N 0.274 123.060 122.820 -0.057 0.000 2.546 147 A HA 0.467 4.786 4.320 -0.000 0.000 0.243 147 A C 1.339 178.913 177.584 -0.016 0.000 1.063 147 A CA 0.990 52.990 52.037 -0.062 0.000 0.757 147 A CB 0.283 19.255 19.000 -0.046 0.000 0.991 147 A HN 0.273 nan 8.150 nan 0.000 0.503 148 D N 1.188 121.599 120.400 0.018 0.000 2.149 148 D HA 0.012 4.652 4.640 -0.000 0.000 0.201 148 D C 0.310 176.573 176.300 -0.062 0.000 0.972 148 D CA 1.555 55.561 54.000 0.009 0.000 0.835 148 D CB 0.095 40.933 40.800 0.064 0.000 0.966 148 D HN 0.586 nan 8.370 nan 0.000 0.476 149 I N 1.184 121.740 120.570 -0.024 0.000 2.582 149 I HA 0.183 4.353 4.170 -0.000 0.000 0.292 149 I C -0.784 175.343 176.117 0.018 0.000 1.066 149 I CA -0.735 60.556 61.300 -0.015 0.000 1.053 149 I CB 2.990 41.026 38.000 0.060 0.000 1.241 149 I HN -0.275 nan 8.210 nan 0.000 0.421 150 I N 4.487 125.074 120.570 0.028 0.000 2.355 150 I HA 0.420 4.590 4.170 -0.000 0.000 0.288 150 I C 0.636 176.795 176.117 0.071 0.000 0.999 150 I CA -0.236 61.089 61.300 0.041 0.000 1.163 150 I CB 0.988 39.009 38.000 0.034 0.000 1.316 150 I HN 0.615 nan 8.210 nan 0.000 0.454 151 G N 3.266 112.108 108.800 0.070 0.000 2.425 151 G HA2 0.437 4.397 3.960 -0.000 0.000 0.302 151 G HA3 0.437 4.397 3.960 -0.000 0.000 0.302 151 G C 0.606 175.558 174.900 0.087 0.000 1.159 151 G CA -0.278 44.873 45.100 0.084 0.000 0.865 151 G HN 0.660 nan 8.290 nan 0.000 0.515 152 T N -1.453 113.165 114.554 0.107 0.000 3.206 152 T HA 0.176 4.526 4.350 -0.000 0.000 0.253 152 T C 1.177 175.963 174.700 0.142 0.000 1.042 152 T CA -0.036 62.136 62.100 0.120 0.000 0.931 152 T CB -0.402 68.549 68.868 0.139 0.000 1.029 152 T HN 0.381 nan 8.240 nan 0.000 0.564 156 G N 3.056 111.724 108.800 -0.220 0.000 2.195 156 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.224 156 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.224 156 G C 0.109 174.612 174.900 -0.661 0.000 0.990 156 G CA 0.559 45.361 45.100 -0.498 0.000 0.639 156 G HN 0.877 nan 8.290 nan 0.000 0.514 157 Y N 0.802 121.104 120.300 0.003 0.000 2.557 157 Y HA 0.292 4.842 4.550 0.000 0.000 0.247 157 Y C 2.424 178.326 175.900 0.003 0.000 1.164 157 Y CA 0.861 58.965 58.100 0.006 0.000 1.218 157 Y CB 0.461 38.926 38.460 0.007 0.000 1.210 157 Y HN 0.360 nan 8.280 nan 0.000 0.529 158 T N -3.128 111.473 114.554 0.078 0.000 3.107 158 T HA 0.128 4.478 4.350 -0.000 0.000 0.249 158 T C 0.837 175.555 174.700 0.030 0.000 1.096 158 T CA 0.683 62.816 62.100 0.055 0.000 1.012 158 T CB -0.342 68.548 68.868 0.037 0.000 0.977 158 T HN 0.227 nan 8.240 nan 0.000 0.527 159 T N -1.541 113.022 114.554 0.015 0.000 2.742 159 T HA 0.577 4.927 4.350 -0.000 0.000 0.282 159 T C -2.099 172.608 174.700 0.012 0.000 1.025 159 T CA -1.378 60.726 62.100 0.006 0.000 1.020 159 T CB 1.407 70.269 68.868 -0.011 0.000 1.317 159 T HN -0.181 nan 8.240 nan 0.000 0.538 160 P HA 0.173 nan 4.420 nan 0.000 0.225 160 P C -0.463 176.839 177.300 0.004 0.000 1.156 160 P CA 0.594 63.703 63.100 0.015 0.000 0.787 160 P CB 0.041 31.748 31.700 0.011 0.000 0.802 161 D N 0.468 120.857 120.400 -0.019 0.000 2.233 161 D HA 0.240 4.880 4.640 -0.000 0.000 0.240 161 D C -0.226 176.025 176.300 -0.081 0.000 1.074 161 D CA 0.167 54.145 54.000 -0.036 0.000 0.838 161 D CB 1.585 42.364 40.800 -0.036 0.000 1.124 161 D HN -0.107 nan 8.370 nan 0.000 0.475 162 T N 3.006 117.506 114.554 -0.091 0.000 2.786 162 T HA 0.420 4.770 4.350 -0.000 0.000 0.283 162 T C -2.247 172.369 174.700 -0.141 0.000 0.992 162 T CA -1.333 60.656 62.100 -0.185 0.000 0.954 162 T CB 1.735 70.489 68.868 -0.190 0.000 0.934 162 T HN 0.088 nan 8.240 nan 0.000 0.440 163 P HA 0.250 nan 4.420 nan 0.000 0.270 163 P C 0.479 177.704 177.300 -0.124 0.000 1.223 163 P CA -0.320 62.704 63.100 -0.127 0.000 0.785 163 P CB 0.826 32.447 31.700 -0.132 0.000 0.923 164 E N 0.062 120.197 120.200 -0.109 0.000 2.072 164 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 164 E C 0.693 177.196 176.600 -0.161 0.000 0.982 164 E CA 1.131 57.460 56.400 -0.120 0.000 0.803 164 E CB -0.398 29.233 29.700 -0.114 0.000 0.755 164 E HN 0.587 nan 8.360 nan 0.000 0.453 165 E N 2.208 122.311 120.200 -0.161 0.000 2.331 165 E HA 0.147 4.497 4.350 -0.000 0.000 0.272 165 E C -2.271 174.185 176.600 -0.240 0.000 1.036 165 E CA -2.360 53.923 56.400 -0.195 0.000 0.864 165 E CB 0.422 30.029 29.700 -0.154 0.000 1.035 165 E HN -0.110 nan 8.360 nan 0.000 0.408 166 P HA 0.007 nan 4.420 nan 0.000 0.271 166 P C -0.278 176.859 177.300 -0.271 0.000 1.233 166 P CA -0.148 62.676 63.100 -0.461 0.000 0.789 166 P CB 0.440 31.488 31.700 -1.087 0.000 0.951 167 D N 1.060 121.361 120.400 -0.165 0.000 2.483 167 D HA 0.117 4.756 4.640 -0.000 0.000 0.220 167 D C 1.140 177.426 176.300 -0.023 0.000 1.173 167 D CA -0.071 53.888 54.000 -0.068 0.000 0.964 167 D CB -0.538 40.249 40.800 -0.021 0.000 1.046 167 D HN 0.181 nan 8.370 nan 0.000 0.517 168 L N 3.602 124.762 121.223 -0.105 0.000 2.072 168 L HA -0.006 4.333 4.340 -0.000 0.000 0.205 168 L C -0.585 176.294 176.870 0.015 0.000 1.079 168 L CA 0.747 55.446 54.840 -0.234 0.000 0.752 168 L CB -0.990 40.639 42.059 -0.715 0.000 0.906 168 L HN 0.293 nan 8.230 nan 0.000 0.436 169 P HA -0.205 nan 4.420 nan 0.000 0.216 169 P C 1.726 179.122 177.300 0.161 0.000 1.150 169 P CA 1.092 64.321 63.100 0.215 0.000 0.837 169 P CB 0.071 31.851 31.700 0.134 0.000 0.786 170 L N -0.575 120.712 121.223 0.107 0.000 2.083 170 L HA -0.137 4.202 4.340 -0.000 0.000 0.209 170 L C 2.125 179.070 176.870 0.126 0.000 1.083 170 L CA 1.771 56.669 54.840 0.098 0.000 0.752 170 L CB -1.146 40.957 42.059 0.074 0.000 0.899 170 L HN -0.187 nan 8.230 nan 0.000 0.433 171 V N -0.027 119.974 119.914 0.145 0.000 2.287 171 V HA -0.360 3.759 4.120 -0.000 0.000 0.248 171 V C 2.645 178.866 176.094 0.211 0.000 1.053 171 V CA 2.328 64.725 62.300 0.162 0.000 1.027 171 V CB -0.756 31.149 31.823 0.137 0.000 0.646 171 V HN 0.554 nan 8.190 nan 0.000 0.447 172 K N 0.134 120.694 120.400 0.267 0.000 2.057 172 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 172 K C 2.203 178.910 176.600 0.179 0.000 1.050 172 K CA 1.440 57.871 56.287 0.239 0.000 0.935 172 K CB -0.367 32.260 32.500 0.211 0.000 0.715 172 K HN 0.398 nan 8.250 nan 0.000 0.439 173 A N 1.336 124.240 122.820 0.140 0.000 1.877 173 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 173 A C 2.133 179.765 177.584 0.081 0.000 1.186 173 A CA 1.420 53.512 52.037 0.091 0.000 0.620 173 A CB -0.683 18.360 19.000 0.072 0.000 0.822 173 A HN 0.331 nan 8.150 nan 0.000 0.443 174 L N -1.698 119.584 121.223 0.098 0.000 2.056 174 L HA -0.190 4.149 4.340 -0.000 0.000 0.207 174 L C 2.663 179.581 176.870 0.081 0.000 1.078 174 L CA 1.767 56.654 54.840 0.078 0.000 0.749 174 L CB -0.693 41.418 42.059 0.087 0.000 0.901 174 L HN 0.653 nan 8.230 nan 0.000 0.433 175 H N 0.348 119.447 119.070 0.048 0.000 2.352 175 H HA -0.197 4.358 4.556 -0.001 0.000 0.299 175 H C 1.804 177.147 175.328 0.024 0.000 1.097 175 H CA 2.007 58.079 56.048 0.041 0.000 1.311 175 H CB 0.004 29.804 29.762 0.063 0.000 1.377 175 H HN 0.218 nan 8.280 nan 0.000 0.504 176 D N -0.089 120.289 120.400 -0.037 0.000 2.219 176 D HA -0.041 4.599 4.640 -0.000 0.000 0.205 176 D C 1.808 178.043 176.300 -0.108 0.000 0.970 176 D CA 1.172 55.118 54.000 -0.091 0.000 0.851 176 D CB -0.457 40.350 40.800 0.012 0.000 0.943 176 D HN 0.556 nan 8.370 nan 0.000 0.488 177 A N -0.442 122.337 122.820 -0.069 0.000 2.235 177 A HA 0.399 4.718 4.320 -0.000 0.000 0.208 177 A C 1.717 179.251 177.584 -0.083 0.000 1.172 177 A CA 1.083 53.086 52.037 -0.057 0.000 0.786 177 A CB -0.209 18.776 19.000 -0.024 0.000 0.804 177 A HN 0.254 nan 8.150 nan 0.000 0.479 178 G N -2.245 106.468 108.800 -0.145 0.000 2.163 178 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.213 178 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.213 178 G C 0.190 175.019 174.900 -0.119 0.000 0.991 178 G CA -0.123 44.888 45.100 -0.149 0.000 0.653 178 G HN 0.584 nan 8.290 nan 0.000 0.518 179 C N 0.672 119.922 119.300 -0.084 0.000 2.605 179 C HA 0.615 5.075 4.460 -0.000 0.000 0.404 179 C C 1.246 176.222 174.990 -0.024 0.000 1.284 179 C CA -0.528 58.464 59.018 -0.043 0.000 2.199 179 C CB 0.823 28.564 27.740 0.002 0.000 2.647 179 C HN 0.557 nan 8.230 nan 0.000 0.604 180 R N 1.811 122.265 120.500 -0.078 0.000 2.248 180 R HA 0.461 4.801 4.340 -0.000 0.000 0.337 180 R C -1.219 175.080 176.300 -0.002 0.000 1.106 180 R CA -0.094 55.921 56.100 -0.141 0.000 0.959 180 R CB 0.186 30.223 30.300 -0.437 0.000 1.075 180 R HN 0.677 nan 8.270 nan 0.000 0.480 181 V N 7.026 127.023 119.914 0.138 0.000 2.394 181 V HA 0.335 4.455 4.120 -0.000 0.000 0.282 181 V C 0.383 176.609 176.094 0.219 0.000 1.031 181 V CA -0.627 61.769 62.300 0.161 0.000 0.881 181 V CB 1.661 33.580 31.823 0.160 0.000 0.982 181 V HN 0.695 nan 8.190 nan 0.000 0.451 182 I N 4.248 124.928 120.570 0.183 0.000 2.330 182 I HA 0.517 4.687 4.170 -0.000 0.000 0.289 182 I C 0.663 176.820 176.117 0.066 0.000 1.001 182 I CA -0.396 60.990 61.300 0.143 0.000 1.193 182 I CB 1.547 39.641 38.000 0.158 0.000 1.345 182 I HN 0.702 nan 8.210 nan 0.000 0.461 183 A N 6.281 129.086 122.820 -0.025 0.000 2.409 183 A HA 0.446 4.765 4.320 -0.000 0.000 0.262 183 A C -0.122 177.436 177.584 -0.044 0.000 1.113 183 A CA 0.014 52.007 52.037 -0.074 0.000 0.790 183 A CB 0.395 19.171 19.000 -0.374 0.000 1.046 183 A HN 0.802 nan 8.150 nan 0.000 0.496 184 E N 1.518 121.838 120.200 0.201 0.000 2.311 184 E HA 0.518 4.868 4.350 -0.000 0.000 0.281 184 E C -0.604 176.189 176.600 0.322 0.000 0.905 184 E CA -0.045 56.499 56.400 0.239 0.000 0.778 184 E CB 1.613 31.387 29.700 0.123 0.000 1.240 184 E HN 1.820 nan 8.360 nan 0.000 0.410 185 G N 3.935 112.932 108.800 0.329 0.000 3.071 185 G HA2 0.001 3.961 3.960 -0.000 0.000 0.620 185 G HA3 0.001 3.961 3.960 -0.000 0.000 0.620 185 G C -0.116 174.787 174.900 0.006 0.000 1.204 185 G CA -0.249 44.980 45.100 0.215 0.000 1.200 185 G HN 0.737 nan 8.290 nan 0.000 0.530 186 R N -0.634 119.879 120.500 0.021 0.000 3.774 186 R HA -0.211 4.129 4.340 -0.000 0.000 0.320 186 R C -0.232 175.884 176.300 -0.306 0.000 1.175 186 R CA 1.203 57.232 56.100 -0.117 0.000 0.849 186 R CB -1.985 28.223 30.300 -0.154 0.000 1.365 186 R HN 0.639 nan 8.270 nan 0.000 0.502 187 Y N 1.125 121.425 120.300 0.001 0.000 2.623 187 Y HA 0.134 4.683 4.550 -0.001 0.000 0.341 187 Y C 1.228 177.120 175.900 -0.015 0.000 1.292 187 Y CA -0.380 57.706 58.100 -0.023 0.000 1.840 187 Y CB -0.043 38.407 38.460 -0.016 0.000 1.865 187 Y HN 0.093 nan 8.280 nan 0.000 0.440 188 N N 0.036 118.712 118.700 -0.041 0.000 2.398 188 N HA -0.024 4.715 4.740 -0.000 0.000 0.188 188 N C 0.036 175.528 175.510 -0.031 0.000 1.122 188 N CA 0.278 53.289 53.050 -0.065 0.000 0.866 188 N CB 0.343 38.575 38.487 -0.425 0.000 0.970 188 N HN 0.410 nan 8.380 nan 0.000 0.462 189 S N -1.393 114.303 115.700 -0.007 0.000 2.570 189 S HA 0.544 5.013 4.470 -0.000 0.000 0.286 189 S C -2.323 172.306 174.600 0.049 0.000 1.099 189 S CA -1.255 56.953 58.200 0.014 0.000 0.913 189 S CB 2.822 66.005 63.200 -0.028 0.000 1.085 189 S HN -0.308 nan 8.310 nan 0.000 0.480 190 P HA -0.054 nan 4.420 nan 0.000 0.216 190 P C 1.638 178.958 177.300 0.033 0.000 1.150 190 P CA 2.050 65.172 63.100 0.037 0.000 0.843 190 P CB -0.185 31.532 31.700 0.029 0.000 0.787 191 A N -0.753 122.082 122.820 0.025 0.000 1.908 191 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 191 A C 2.224 179.831 177.584 0.039 0.000 1.181 191 A CA 1.508 53.559 52.037 0.023 0.000 0.627 191 A CB -1.615 17.390 19.000 0.009 0.000 0.818 191 A HN 0.133 nan 8.150 nan 0.000 0.445 192 L N -1.010 120.246 121.223 0.054 0.000 2.056 192 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 192 L C 3.123 180.133 176.870 0.233 0.000 1.078 192 L CA 0.946 55.852 54.840 0.110 0.000 0.749 192 L CB -0.533 41.564 42.059 0.062 0.000 0.901 192 L HN 0.440 nan 8.230 nan 0.000 0.433 193 A N 0.129 123.058 122.820 0.182 0.000 1.908 193 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 193 A C 2.520 180.076 177.584 -0.047 0.000 1.181 193 A CA 1.896 53.935 52.037 0.003 0.000 0.627 193 A CB -0.768 18.223 19.000 -0.016 0.000 0.818 193 A HN 0.416 nan 8.150 nan 0.000 0.445 194 A N -0.372 122.449 122.820 0.001 0.000 1.933 194 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 194 A C 1.928 179.528 177.584 0.027 0.000 1.175 194 A CA 1.621 53.660 52.037 0.003 0.000 0.628 194 A CB -0.539 18.470 19.000 0.015 0.000 0.814 194 A HN 0.638 nan 8.150 nan 0.000 0.444 195 E N -0.299 119.929 120.200 0.047 0.000 2.110 195 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 195 E C 2.333 178.965 176.600 0.052 0.000 0.988 195 E CA 0.939 57.387 56.400 0.080 0.000 0.804 195 E CB -0.291 29.422 29.700 0.021 0.000 0.745 195 E HN 0.637 nan 8.360 nan 0.000 0.458 196 A N 1.631 124.428 122.820 -0.040 0.000 1.902 196 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 196 A C 2.147 179.718 177.584 -0.022 0.000 1.181 196 A CA 1.050 53.029 52.037 -0.098 0.000 0.623 196 A CB -0.429 18.353 19.000 -0.363 0.000 0.818 196 A HN 0.116 nan 8.150 nan 0.000 0.443 197 I N -0.339 120.206 120.570 -0.042 0.000 2.208 197 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 197 I C 2.542 178.672 176.117 0.021 0.000 1.097 197 I CA 1.886 63.170 61.300 -0.026 0.000 1.363 197 I CB -1.216 36.761 38.000 -0.038 0.000 1.051 197 I HN 0.456 nan 8.210 nan 0.000 0.413 198 R N 0.184 120.734 120.500 0.083 0.000 2.105 198 R HA -0.206 4.133 4.340 -0.000 0.000 0.239 198 R C 2.281 178.648 176.300 0.111 0.000 1.135 198 R CA 1.587 57.749 56.100 0.103 0.000 0.967 198 R CB -0.326 30.064 30.300 0.148 0.000 0.861 198 R HN 0.320 nan 8.270 nan 0.000 0.442 199 Y N -1.397 118.883 120.300 -0.035 0.000 2.561 199 Y HA 0.070 4.620 4.550 -0.000 0.000 0.291 199 Y C 1.506 177.352 175.900 -0.090 0.000 1.141 199 Y CA 0.491 58.577 58.100 -0.024 0.000 1.303 199 Y CB 0.875 39.344 38.460 0.015 0.000 1.015 199 Y HN 0.473 nan 8.280 nan 0.000 0.547 200 G N -0.629 108.131 108.800 -0.065 0.000 2.205 200 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.180 200 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.180 200 G C 0.129 174.830 174.900 -0.331 0.000 1.004 200 G CA -0.398 44.422 45.100 -0.466 0.000 0.670 200 G HN 0.464 nan 8.290 nan 0.000 0.496 201 A N -0.448 122.325 122.820 -0.078 0.000 2.511 201 A HA 0.430 4.750 4.320 -0.000 0.000 0.242 201 A C 0.928 178.558 177.584 0.076 0.000 1.069 201 A CA 1.160 53.201 52.037 0.007 0.000 0.763 201 A CB 0.221 19.191 19.000 -0.050 0.000 1.001 201 A HN 1.087 nan 8.150 nan 0.000 0.498 202 W N 2.627 123.899 121.300 -0.045 0.000 2.409 202 W HA 0.322 4.981 4.660 -0.002 0.000 0.299 202 W C 0.710 177.206 176.519 -0.038 0.000 1.203 202 W CA 1.572 58.904 57.345 -0.023 0.000 1.298 202 W CB -0.036 29.433 29.460 0.015 0.000 1.127 202 W HN 0.936 nan 8.180 nan 0.000 0.528 203 A N -0.790 122.016 122.820 -0.024 0.000 2.602 203 A HA 0.641 4.961 4.320 -0.000 0.000 0.290 203 A C -1.893 175.608 177.584 -0.138 0.000 1.114 203 A CA -0.612 51.301 52.037 -0.207 0.000 0.683 203 A CB 1.313 20.087 19.000 -0.377 0.000 1.281 203 A HN -0.064 nan 8.150 nan 0.000 0.416 204 V N 0.850 120.658 119.914 -0.176 0.000 2.531 204 V HA 0.564 4.684 4.120 -0.000 0.000 0.301 204 V C -0.245 175.768 176.094 -0.135 0.000 1.034 204 V CA -0.403 61.765 62.300 -0.221 0.000 0.865 204 V CB 1.758 33.392 31.823 -0.316 0.000 0.995 204 V HN 0.901 nan 8.190 nan 0.000 0.424 205 T N 4.496 118.999 114.554 -0.085 0.000 2.799 205 T HA 0.611 4.961 4.350 -0.000 0.000 0.286 205 T C -0.313 174.408 174.700 0.035 0.000 0.973 205 T CA -0.290 61.800 62.100 -0.017 0.000 1.035 205 T CB 1.420 70.296 68.868 0.013 0.000 0.932 205 T HN 0.385 nan 8.240 nan 0.000 0.469 206 V N 2.817 122.755 119.914 0.040 0.000 2.540 206 V HA 0.697 4.816 4.120 -0.000 0.000 0.302 206 V C 0.800 176.929 176.094 0.059 0.000 1.035 206 V CA -0.452 61.899 62.300 0.083 0.000 0.873 206 V CB 1.708 33.581 31.823 0.084 0.000 0.992 206 V HN 1.032 nan 8.190 nan 0.000 0.428 207 G N 1.905 110.743 108.800 0.063 0.000 2.534 207 G HA2 0.056 4.016 3.960 -0.000 0.000 0.220 207 G HA3 0.056 4.016 3.960 -0.000 0.000 0.220 207 G C 1.400 176.314 174.900 0.024 0.000 1.699 207 G CA 0.939 46.052 45.100 0.023 0.000 0.769 207 G HN 0.564 nan 8.290 nan 0.000 0.632 208 S N 1.489 117.193 115.700 0.007 0.000 2.365 208 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 208 S C 2.555 177.178 174.600 0.039 0.000 1.039 208 S CA 1.635 59.797 58.200 -0.062 0.000 1.033 208 S CB -0.461 62.619 63.200 -0.201 0.000 0.887 208 S HN 0.639 nan 8.310 nan 0.000 0.447 209 A N -0.024 122.957 122.820 0.269 0.000 2.216 209 A HA 0.154 4.474 4.320 -0.000 0.000 0.214 209 A C 1.789 179.480 177.584 0.178 0.000 1.160 209 A CA 0.773 53.025 52.037 0.358 0.000 0.725 209 A CB -0.424 18.831 19.000 0.424 0.000 0.784 209 A HN 0.547 nan 8.150 nan 0.000 0.472 210 I N -2.078 118.551 120.570 0.097 0.000 3.673 210 I HA -0.010 4.159 4.170 -0.000 0.000 0.281 210 I C 1.871 177.999 176.117 0.020 0.000 1.182 210 I CA 1.323 62.658 61.300 0.058 0.000 1.391 210 I CB 0.366 38.395 38.000 0.048 0.000 1.383 210 I HN 0.329 nan 8.210 nan 0.000 0.456 211 T N -1.874 112.681 114.554 0.002 0.000 3.132 211 T HA 0.326 4.675 4.350 -0.000 0.000 0.274 211 T C 0.670 175.347 174.700 -0.038 0.000 1.011 211 T CA -0.348 61.742 62.100 -0.017 0.000 0.899 211 T CB 0.002 68.861 68.868 -0.014 0.000 1.089 211 T HN 0.034 nan 8.240 nan 0.000 0.543 212 R N 1.279 121.742 120.500 -0.061 0.000 2.505 212 R HA 0.429 4.769 4.340 -0.000 0.000 0.284 212 R C 0.924 177.167 176.300 -0.095 0.000 1.324 212 R CA -0.346 55.707 56.100 -0.079 0.000 1.432 212 R CB 0.918 31.153 30.300 -0.108 0.000 1.107 212 R HN 0.204 nan 8.270 nan 0.000 0.587 213 L N 1.627 122.807 121.223 -0.072 0.000 2.013 213 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 213 L C 1.316 178.123 176.870 -0.105 0.000 1.073 213 L CA 1.952 56.744 54.840 -0.080 0.000 0.753 213 L CB 0.221 42.245 42.059 -0.058 0.000 0.890 213 L HN 0.451 nan 8.230 nan 0.000 0.432 214 E N -1.276 118.871 120.200 -0.087 0.000 2.150 214 E HA -0.256 4.093 4.350 -0.000 0.000 0.193 214 E C 1.952 178.452 176.600 -0.166 0.000 0.985 214 E CA 1.369 57.711 56.400 -0.097 0.000 0.814 214 E CB -0.234 29.428 29.700 -0.063 0.000 0.752 214 E HN 0.628 nan 8.360 nan 0.000 0.466 215 H N -0.123 118.760 119.070 -0.312 0.000 2.326 215 H HA 0.016 4.572 4.556 0.000 0.000 0.301 215 H C 1.778 176.505 175.328 -1.001 0.000 1.081 215 H CA 1.573 57.296 56.048 -0.542 0.000 1.334 215 H CB 0.057 29.520 29.762 -0.498 0.000 1.385 215 H HN 0.081 nan 8.280 nan 0.000 0.504 216 I N -0.651 119.503 120.570 -0.692 0.000 2.163 216 I HA -0.361 3.809 4.170 -0.000 0.000 0.243 216 I C 2.380 178.441 176.117 -0.093 0.000 1.085 216 I CA 1.011 61.989 61.300 -0.537 0.000 1.347 216 I CB -0.412 37.509 38.000 -0.131 0.000 1.044 216 I HN 0.422 nan 8.210 nan 0.000 0.408 217 C N 1.036 120.272 119.300 -0.106 0.000 2.413 217 C HA -0.119 4.341 4.460 -0.000 0.000 0.277 217 C C 3.003 178.004 174.990 0.019 0.000 1.265 217 C CA 1.101 60.112 59.018 -0.012 0.000 1.752 217 C CB -1.790 25.911 27.740 -0.065 0.000 1.998 217 C HN 0.695 nan 8.230 nan 0.000 0.489 218 G N -0.315 108.406 108.800 -0.131 0.000 2.418 218 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.217 218 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.217 218 G C 1.359 176.292 174.900 0.055 0.000 1.158 218 G CA 0.733 45.773 45.100 -0.100 0.000 0.771 218 G HN 0.517 nan 8.290 nan 0.000 0.545 219 W N 0.282 121.575 121.300 -0.012 0.000 2.335 219 W HA -0.009 4.651 4.660 -0.001 0.000 0.311 219 W C 2.290 178.787 176.519 -0.036 0.000 1.213 219 W CA 0.481 57.804 57.345 -0.036 0.000 1.274 219 W CB -1.509 27.924 29.460 -0.044 0.000 1.148 219 W HN 0.278 nan 8.180 nan 0.000 0.498 220 Y N 1.057 121.480 120.300 0.205 0.000 2.145 220 Y HA -0.251 4.298 4.550 -0.001 0.000 0.286 220 Y C 2.452 178.394 175.900 0.070 0.000 1.145 220 Y CA 1.919 60.089 58.100 0.117 0.000 1.148 220 Y CB -1.060 37.446 38.460 0.077 0.000 0.981 220 Y HN -0.102 nan 8.280 nan 0.000 0.507 221 N N 0.192 119.015 118.700 0.205 0.000 2.120 221 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 221 N C 1.324 176.883 175.510 0.082 0.000 1.024 221 N CA 1.628 54.745 53.050 0.112 0.000 0.852 221 N CB -0.532 37.994 38.487 0.065 0.000 1.003 221 N HN 0.367 nan 8.380 nan 0.000 0.424 222 D N 0.706 121.156 120.400 0.083 0.000 2.117 222 D HA -0.063 4.577 4.640 -0.000 0.000 0.197 222 D C 1.813 178.136 176.300 0.039 0.000 0.987 222 D CA 1.191 55.224 54.000 0.055 0.000 0.829 222 D CB -0.323 40.516 40.800 0.066 0.000 0.961 222 D HN 0.240 nan 8.370 nan 0.000 0.460 223 A N 0.527 123.370 122.820 0.038 0.000 1.898 223 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 223 A C 2.411 180.012 177.584 0.027 0.000 1.181 223 A CA 0.841 52.884 52.037 0.010 0.000 0.620 223 A CB -0.753 18.227 19.000 -0.032 0.000 0.819 223 A HN 0.192 nan 8.150 nan 0.000 0.442 224 L N -0.556 120.702 121.223 0.058 0.000 2.046 224 L HA -0.215 4.124 4.340 -0.000 0.000 0.208 224 L C 2.609 179.502 176.870 0.038 0.000 1.077 224 L CA 1.738 56.613 54.840 0.058 0.000 0.747 224 L CB -0.445 41.663 42.059 0.082 0.000 0.896 224 L HN 0.342 nan 8.230 nan 0.000 0.432 225 K N 0.122 120.544 120.400 0.036 0.000 2.057 225 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 225 K C 2.192 178.802 176.600 0.017 0.000 1.049 225 K CA 1.359 57.660 56.287 0.024 0.000 0.931 225 K CB -0.153 32.361 32.500 0.023 0.000 0.714 225 K HN 0.180 nan 8.250 nan 0.000 0.440 226 K N 0.828 121.237 120.400 0.015 0.000 2.097 226 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 226 K C 1.996 178.600 176.600 0.006 0.000 1.049 226 K CA 1.191 57.482 56.287 0.007 0.000 0.933 226 K CB -0.047 32.453 32.500 0.001 0.000 0.717 226 K HN 0.123 nan 8.250 nan 0.000 0.442 227 A N 0.795 123.620 122.820 0.009 0.000 2.066 227 A HA 0.141 4.461 4.320 -0.000 0.000 0.218 227 A C 0.967 178.557 177.584 0.010 0.000 1.157 227 A CA 0.883 52.925 52.037 0.008 0.000 0.670 227 A CB -0.328 18.680 19.000 0.012 0.000 0.804 227 A HN 0.378 nan 8.150 nan 0.000 0.453 228 A N -0.341 122.486 122.820 0.012 0.000 2.409 228 A HA 0.588 4.908 4.320 -0.000 0.000 0.267 228 A C 0.310 177.899 177.584 0.007 0.000 1.127 228 A CA 0.652 52.695 52.037 0.011 0.000 0.795 228 A CB 0.071 19.079 19.000 0.013 0.000 1.061 228 A HN 0.975 nan 8.150 nan 0.000 0.502 229 S N 0.000 115.704 115.700 0.006 0.000 2.498 229 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 229 S CA 0.000 58.204 58.200 0.007 0.000 1.107 229 S CB 0.000 63.205 63.200 0.009 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517