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 1yyh_1_B DATA FIRST_RESID 55 DATA SEQUENCE RTGETALHLA ARYSRSDAAK RLLEASADAN IQDNMGRTPL HAAVSADAQG DATA SEQUENCE VFQILIRNRA TDLDARMHDG TTPLILAARL AVEGMLEDLI NSHADVNAVD DATA SEQUENCE DLGKSALHWA AAVNNVDAAV VLLKNGANKD MQNNREETPL FLAAREGSYE DATA SEQUENCE TAKVLLDHFA NRDITDHMDR LPRDIAQERM HHDIVRLLD 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 55 R HA 0.000 nan 4.340 nan 0.000 0.208 55 R C 0.000 176.287 176.300 -0.022 0.000 0.893 55 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 55 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 56 T N -3.886 110.646 114.554 -0.036 0.000 2.975 56 T HA 0.424 4.774 4.350 -0.001 0.000 0.257 56 T C 1.775 176.415 174.700 -0.100 0.000 1.003 56 T CA 1.116 63.179 62.100 -0.062 0.000 0.932 56 T CB 1.072 69.899 68.868 -0.068 0.000 1.087 56 T HN 2.000 nan 8.240 nan 0.000 0.512 57 G N 1.630 110.376 108.800 -0.091 0.000 2.148 57 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.254 57 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.254 57 G C -0.289 174.481 174.900 -0.217 0.000 0.981 57 G CA 0.042 45.075 45.100 -0.112 0.000 0.670 57 G HN 0.659 nan 8.290 nan 0.000 0.528 58 E N 1.558 121.618 120.200 -0.233 0.000 2.289 58 E HA 0.428 4.778 4.350 -0.001 0.000 0.278 58 E C 1.216 177.783 176.600 -0.055 0.000 1.032 58 E CA 0.350 56.559 56.400 -0.318 0.000 0.854 58 E CB 0.705 30.300 29.700 -0.176 0.000 1.046 58 E HN 0.460 nan 8.360 nan 0.000 0.409 59 T N -0.367 114.278 114.554 0.151 0.000 2.788 59 T HA 0.316 4.665 4.350 -0.001 0.000 0.280 59 T C 1.333 176.126 174.700 0.154 0.000 0.984 59 T CA -0.239 61.970 62.100 0.182 0.000 0.972 59 T CB 1.357 70.364 68.868 0.232 0.000 1.039 59 T HN 0.439 nan 8.240 nan 0.000 0.530 60 A N 0.319 123.199 122.820 0.101 0.000 1.917 60 A HA -0.052 4.268 4.320 -0.001 0.000 0.219 60 A C 2.181 179.812 177.584 0.078 0.000 1.182 60 A CA 1.710 53.797 52.037 0.084 0.000 0.633 60 A CB -1.121 17.914 19.000 0.059 0.000 0.819 60 A HN 0.767 nan 8.150 nan 0.000 0.448 61 L N -0.801 120.455 121.223 0.055 0.000 2.083 61 L HA -0.125 4.215 4.340 -0.001 0.000 0.209 61 L C 2.215 179.065 176.870 -0.032 0.000 1.083 61 L CA 2.361 57.197 54.840 -0.007 0.000 0.752 61 L CB -0.931 41.092 42.059 -0.059 0.000 0.899 61 L HN 0.564 nan 8.230 nan 0.000 0.433 62 H N -1.122 117.940 119.070 -0.012 0.000 2.319 62 H HA -0.158 4.398 4.556 -0.001 0.000 0.299 62 H C 2.196 177.479 175.328 -0.074 0.000 1.092 62 H CA 2.210 58.237 56.048 -0.036 0.000 1.302 62 H CB -0.248 29.493 29.762 -0.035 0.000 1.373 62 H HN 0.269 nan 8.280 nan 0.000 0.497 63 L N -0.332 120.943 121.223 0.087 0.000 2.093 63 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 63 L C 2.711 179.608 176.870 0.044 0.000 1.085 63 L CA 0.763 55.613 54.840 0.016 0.000 0.755 63 L CB -0.489 41.669 42.059 0.166 0.000 0.904 63 L HN 0.358 nan 8.230 nan 0.000 0.435 64 A N 0.179 123.042 122.820 0.072 0.000 1.902 64 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 64 A C 2.564 180.169 177.584 0.034 0.000 1.181 64 A CA 1.674 53.758 52.037 0.078 0.000 0.623 64 A CB -0.652 18.377 19.000 0.048 0.000 0.818 64 A HN 0.385 nan 8.150 nan 0.000 0.443 65 A N -0.145 122.667 122.820 -0.012 0.000 1.865 65 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 65 A C 2.281 179.826 177.584 -0.064 0.000 1.191 65 A CA 1.899 53.921 52.037 -0.025 0.000 0.623 65 A CB -0.583 18.395 19.000 -0.036 0.000 0.826 65 A HN 0.555 nan 8.150 nan 0.000 0.444 66 R N -1.901 118.493 120.500 -0.178 0.000 2.105 66 R HA -0.168 4.171 4.340 -0.001 0.000 0.239 66 R C 0.759 176.859 176.300 -0.332 0.000 1.135 66 R CA 1.761 57.657 56.100 -0.339 0.000 0.967 66 R CB -0.260 29.680 30.300 -0.600 0.000 0.861 66 R HN 0.583 nan 8.270 nan 0.000 0.442 67 Y N 0.122 120.438 120.300 0.027 0.000 2.571 67 Y HA 0.309 4.859 4.550 0.000 0.000 0.275 67 Y C 0.477 176.388 175.900 0.017 0.000 1.179 67 Y CA -0.437 57.675 58.100 0.019 0.000 1.242 67 Y CB 0.430 38.901 38.460 0.018 0.000 1.126 67 Y HN -0.042 nan 8.280 nan 0.000 0.524 68 S N 0.470 116.239 115.700 0.114 0.000 3.581 68 S HA -0.253 4.217 4.470 -0.001 0.000 0.354 68 S C 0.268 174.918 174.600 0.082 0.000 1.059 68 S CA 0.401 58.650 58.200 0.082 0.000 1.060 68 S CB -1.328 61.915 63.200 0.072 0.000 0.908 68 S HN 0.519 nan 8.310 nan 0.000 0.475 69 R N 0.960 121.515 120.500 0.093 0.000 2.593 69 R HA 0.352 4.692 4.340 -0.001 0.000 0.282 69 R C 1.166 177.495 176.300 0.048 0.000 1.300 69 R CA -0.172 55.973 56.100 0.074 0.000 1.221 69 R CB 0.390 30.746 30.300 0.093 0.000 1.157 69 R HN 0.209 nan 8.270 nan 0.000 0.555 70 S N 1.583 117.305 115.700 0.037 0.000 2.368 70 S HA -0.148 4.321 4.470 -0.001 0.000 0.225 70 S C 1.098 175.708 174.600 0.017 0.000 1.030 70 S CA 1.282 59.496 58.200 0.024 0.000 0.999 70 S CB 0.041 63.254 63.200 0.022 0.000 0.844 70 S HN 0.535 nan 8.310 nan 0.000 0.459 71 D N 1.566 121.977 120.400 0.018 0.000 2.117 71 D HA 0.013 4.652 4.640 -0.001 0.000 0.197 71 D C 2.153 178.461 176.300 0.013 0.000 0.987 71 D CA 1.214 55.222 54.000 0.013 0.000 0.829 71 D CB -0.530 40.277 40.800 0.013 0.000 0.961 71 D HN 0.353 nan 8.370 nan 0.000 0.460 72 A N 1.081 123.913 122.820 0.021 0.000 1.883 72 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 72 A C 2.324 179.918 177.584 0.016 0.000 1.186 72 A CA 2.517 54.568 52.037 0.024 0.000 0.624 72 A CB -0.917 18.107 19.000 0.039 0.000 0.822 72 A HN 0.238 nan 8.150 nan 0.000 0.444 73 A N -0.266 122.562 122.820 0.014 0.000 1.883 73 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 73 A C 2.114 179.692 177.584 -0.009 0.000 1.186 73 A CA 2.190 54.226 52.037 -0.001 0.000 0.624 73 A CB -0.530 18.466 19.000 -0.006 0.000 0.822 73 A HN 0.540 nan 8.150 nan 0.000 0.444 74 K N -0.824 119.572 120.400 -0.007 0.000 2.032 74 K HA -0.185 4.135 4.320 -0.001 0.000 0.209 74 K C 2.374 178.969 176.600 -0.007 0.000 1.048 74 K CA 1.792 58.073 56.287 -0.010 0.000 0.927 74 K CB -0.223 32.273 32.500 -0.007 0.000 0.712 74 K HN 0.544 nan 8.250 nan 0.000 0.441 75 R N 1.068 121.567 120.500 -0.001 0.000 2.105 75 R HA -0.146 4.194 4.340 -0.001 0.000 0.239 75 R C 2.032 178.332 176.300 -0.000 0.000 1.135 75 R CA 1.381 57.481 56.100 0.001 0.000 0.967 75 R CB -0.285 30.018 30.300 0.005 0.000 0.861 75 R HN 0.128 nan 8.270 nan 0.000 0.442 76 L N 0.456 121.679 121.223 -0.000 0.000 2.056 76 L HA -0.141 4.199 4.340 -0.001 0.000 0.207 76 L C 2.481 179.346 176.870 -0.008 0.000 1.078 76 L CA 1.044 55.884 54.840 -0.001 0.000 0.749 76 L CB -0.344 41.716 42.059 0.001 0.000 0.901 76 L HN 0.244 nan 8.230 nan 0.000 0.433 77 L N -0.479 120.734 121.223 -0.015 0.000 2.046 77 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 77 L C 2.440 179.300 176.870 -0.016 0.000 1.077 77 L CA 1.345 56.172 54.840 -0.021 0.000 0.747 77 L CB -0.454 41.587 42.059 -0.030 0.000 0.896 77 L HN 0.277 nan 8.230 nan 0.000 0.432 78 E N -0.058 120.134 120.200 -0.012 0.000 2.265 78 E HA -0.147 4.203 4.350 -0.001 0.000 0.196 78 E C 1.708 178.304 176.600 -0.007 0.000 0.996 78 E CA 0.882 57.276 56.400 -0.010 0.000 0.832 78 E CB -0.054 29.641 29.700 -0.008 0.000 0.756 78 E HN 0.460 nan 8.360 nan 0.000 0.491 79 A N 0.266 123.083 122.820 -0.005 0.000 2.370 79 A HA 0.165 4.485 4.320 -0.001 0.000 0.238 79 A C 0.626 178.208 177.584 -0.003 0.000 1.289 79 A CA 0.027 52.062 52.037 -0.002 0.000 0.885 79 A CB 0.038 19.039 19.000 0.001 0.000 0.961 79 A HN 0.039 nan 8.150 nan 0.000 0.499 80 S N -1.732 113.964 115.700 -0.006 0.000 3.635 80 S HA -0.174 4.296 4.470 -0.001 0.000 0.328 80 S C 0.622 175.219 174.600 -0.005 0.000 1.135 80 S CA 0.346 58.542 58.200 -0.007 0.000 0.942 80 S CB -2.292 60.905 63.200 -0.004 0.000 0.930 80 S HN 1.774 nan 8.310 nan 0.000 0.512 81 A N 1.250 124.067 122.820 -0.006 0.000 2.531 81 A HA 0.350 4.670 4.320 -0.001 0.000 0.236 81 A C 0.439 178.016 177.584 -0.011 0.000 1.062 81 A CA 0.092 52.126 52.037 -0.005 0.000 0.760 81 A CB 0.228 19.225 19.000 -0.005 0.000 0.995 81 A HN 0.387 nan 8.150 nan 0.000 0.501 82 D N 2.145 122.542 120.400 -0.005 0.000 2.371 82 D HA 0.318 4.957 4.640 -0.001 0.000 0.256 82 D C 1.053 177.337 176.300 -0.027 0.000 1.193 82 D CA 0.757 54.751 54.000 -0.009 0.000 0.881 82 D CB 1.101 41.904 40.800 0.006 0.000 1.143 82 D HN 0.492 nan 8.370 nan 0.000 0.473 83 A N 4.492 127.288 122.820 -0.040 0.000 2.167 83 A HA -0.063 4.257 4.320 -0.001 0.000 0.214 83 A C 1.092 178.628 177.584 -0.080 0.000 1.151 83 A CA 0.425 52.420 52.037 -0.070 0.000 0.735 83 A CB 0.069 19.027 19.000 -0.070 0.000 0.802 83 A HN 0.584 nan 8.150 nan 0.000 0.467 84 N N 0.209 118.885 118.700 -0.041 0.000 2.291 84 N HA 0.186 4.926 4.740 -0.001 0.000 0.244 84 N C -0.557 174.968 175.510 0.025 0.000 1.216 84 N CA -0.202 52.837 53.050 -0.018 0.000 0.879 84 N CB 0.661 39.144 38.487 -0.007 0.000 1.167 84 N HN 0.191 nan 8.380 nan 0.000 0.515 85 I N 1.750 122.344 120.570 0.039 0.000 2.648 85 I HA 0.017 4.187 4.170 -0.001 0.000 0.284 85 I C 0.987 177.232 176.117 0.214 0.000 1.153 85 I CA 0.148 61.517 61.300 0.115 0.000 1.426 85 I CB 0.203 38.285 38.000 0.138 0.000 1.381 85 I HN -0.066 nan 8.210 nan 0.000 0.571 86 Q N 4.184 124.075 119.800 0.152 0.000 2.261 86 Q HA 0.169 4.508 4.340 -0.001 0.000 0.252 86 Q C -0.166 175.855 176.000 0.036 0.000 0.915 86 Q CA -0.729 55.144 55.803 0.117 0.000 0.915 86 Q CB 1.536 30.299 28.738 0.042 0.000 1.204 86 Q HN 0.589 nan 8.270 nan 0.000 0.421 87 D N 1.193 121.538 120.400 -0.091 0.000 2.425 87 D HA -0.015 4.624 4.640 -0.001 0.000 0.274 87 D C 0.464 176.699 176.300 -0.108 0.000 1.242 87 D CA -0.332 53.511 54.000 -0.263 0.000 1.060 87 D CB 0.344 40.864 40.800 -0.468 0.000 1.112 87 D HN 0.255 nan 8.370 nan 0.000 0.561 88 N N -0.861 117.786 118.700 -0.088 0.000 2.289 88 N HA -0.070 4.670 4.740 -0.001 0.000 0.184 88 N C 1.309 176.855 175.510 0.060 0.000 1.016 88 N CA 0.998 54.051 53.050 0.005 0.000 0.872 88 N CB -0.280 38.199 38.487 -0.013 0.000 0.973 88 N HN 0.484 nan 8.380 nan 0.000 0.433 89 M N -1.201 118.359 119.600 -0.066 0.000 2.431 89 M HA 0.218 4.697 4.480 -0.001 0.000 0.237 89 M C 0.812 176.804 176.300 -0.513 0.000 1.130 89 M CA 0.082 55.316 55.300 -0.110 0.000 1.002 89 M CB 0.654 33.188 32.600 -0.111 0.000 1.524 89 M HN 0.178 nan 8.290 nan 0.000 0.482 90 G N 1.506 109.886 108.800 -0.700 0.000 2.175 90 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.244 90 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.244 90 G C 0.048 174.712 174.900 -0.394 0.000 0.982 90 G CA -0.325 44.241 45.100 -0.891 0.000 0.641 90 G HN 0.433 nan 8.290 nan 0.000 0.527 91 R N 1.485 121.816 120.500 -0.282 0.000 2.491 91 R HA 0.471 4.810 4.340 -0.001 0.000 0.283 91 R C 1.178 177.639 176.300 0.268 0.000 1.072 91 R CA 0.691 56.721 56.100 -0.118 0.000 1.048 91 R CB 0.480 30.747 30.300 -0.054 0.000 0.983 91 R HN 0.428 nan 8.270 nan 0.000 0.450 92 T N -0.257 114.549 114.554 0.420 0.000 2.897 92 T HA 0.245 4.595 4.350 -0.001 0.000 0.278 92 T C -1.873 172.777 174.700 -0.083 0.000 0.981 92 T CA -2.001 60.185 62.100 0.143 0.000 0.973 92 T CB 1.420 70.314 68.868 0.043 0.000 1.092 92 T HN 0.213 nan 8.240 nan 0.000 0.543 93 P HA -0.062 nan 4.420 nan 0.000 0.217 93 P C 1.620 178.848 177.300 -0.120 0.000 1.148 93 P CA 0.344 63.236 63.100 -0.347 0.000 0.828 93 P CB -0.057 31.424 31.700 -0.364 0.000 0.783 94 L N -0.901 120.250 121.223 -0.119 0.000 2.017 94 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 94 L C 2.103 178.941 176.870 -0.055 0.000 1.073 94 L CA 2.058 56.842 54.840 -0.093 0.000 0.745 94 L CB -1.478 40.480 42.059 -0.167 0.000 0.894 94 L HN 0.050 nan 8.230 nan 0.000 0.432 95 H N -0.649 118.417 119.070 -0.007 0.000 2.352 95 H HA -0.109 4.446 4.556 -0.001 0.000 0.299 95 H C 2.189 177.511 175.328 -0.009 0.000 1.097 95 H CA 1.620 57.663 56.048 -0.009 0.000 1.311 95 H CB -0.347 29.401 29.762 -0.023 0.000 1.377 95 H HN 0.528 nan 8.280 nan 0.000 0.504 96 A N 0.880 123.776 122.820 0.128 0.000 1.933 96 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 96 A C 2.520 180.117 177.584 0.022 0.000 1.175 96 A CA 1.535 53.608 52.037 0.060 0.000 0.628 96 A CB -1.005 18.033 19.000 0.063 0.000 0.814 96 A HN 0.487 nan 8.150 nan 0.000 0.444 97 A N -0.648 122.195 122.820 0.037 0.000 1.930 97 A HA 0.066 4.386 4.320 -0.001 0.000 0.217 97 A C 2.205 179.812 177.584 0.037 0.000 1.175 97 A CA 1.626 53.697 52.037 0.057 0.000 0.627 97 A CB -0.779 18.297 19.000 0.127 0.000 0.815 97 A HN 0.360 nan 8.150 nan 0.000 0.443 98 V N -0.066 119.871 119.914 0.038 0.000 2.307 98 V HA -0.210 3.910 4.120 -0.001 0.000 0.245 98 V C 2.757 178.820 176.094 -0.051 0.000 1.045 98 V CA 2.322 64.595 62.300 -0.046 0.000 1.024 98 V CB -0.865 30.942 31.823 -0.028 0.000 0.651 98 V HN 0.548 nan 8.190 nan 0.000 0.449 99 S N 0.463 116.152 115.700 -0.019 0.000 2.382 99 S HA -0.128 4.342 4.470 -0.001 0.000 0.228 99 S C 1.994 176.571 174.600 -0.038 0.000 1.027 99 S CA 1.394 59.575 58.200 -0.032 0.000 0.991 99 S CB -0.391 62.795 63.200 -0.024 0.000 0.823 99 S HN 0.653 nan 8.310 nan 0.000 0.469 100 A N 0.584 123.384 122.820 -0.034 0.000 2.218 100 A HA 0.184 4.504 4.320 -0.001 0.000 0.209 100 A C 0.754 178.319 177.584 -0.031 0.000 1.168 100 A CA 0.548 52.566 52.037 -0.033 0.000 0.804 100 A CB -0.280 18.697 19.000 -0.040 0.000 0.834 100 A HN 0.344 nan 8.150 nan 0.000 0.482 101 D N -1.640 118.730 120.400 -0.051 0.000 2.689 101 D HA -0.183 4.457 4.640 -0.001 0.000 0.237 101 D C 0.176 176.452 176.300 -0.040 0.000 1.148 101 D CA 0.895 54.853 54.000 -0.070 0.000 0.656 101 D CB -1.416 39.346 40.800 -0.063 0.000 1.050 101 D HN 0.602 nan 8.370 nan 0.000 0.426 102 A N 1.153 123.965 122.820 -0.013 0.000 2.923 102 A HA 0.290 4.609 4.320 -0.001 0.000 0.306 102 A C 1.451 179.074 177.584 0.065 0.000 1.542 102 A CA -0.290 51.764 52.037 0.027 0.000 1.225 102 A CB 0.760 19.782 19.000 0.036 0.000 1.147 102 A HN 0.184 nan 8.150 nan 0.000 0.542 103 Q N 2.125 121.949 119.800 0.040 0.000 2.096 103 Q HA -0.155 4.185 4.340 -0.001 0.000 0.204 103 Q C 2.013 178.102 176.000 0.149 0.000 0.982 103 Q CA 2.486 58.336 55.803 0.079 0.000 0.850 103 Q CB -0.625 28.134 28.738 0.034 0.000 0.901 103 Q HN 0.792 nan 8.270 nan 0.000 0.422 104 G N -0.631 108.223 108.800 0.089 0.000 2.433 104 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.216 104 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.216 104 G C 1.544 176.484 174.900 0.066 0.000 1.186 104 G CA 1.069 46.211 45.100 0.069 0.000 0.779 104 G HN 0.321 nan 8.290 nan 0.000 0.543 105 V N 0.574 120.530 119.914 0.069 0.000 2.427 105 V HA -0.096 4.024 4.120 -0.001 0.000 0.248 105 V C 2.308 178.432 176.094 0.051 0.000 1.051 105 V CA 1.655 63.982 62.300 0.045 0.000 1.048 105 V CB -0.655 31.190 31.823 0.037 0.000 0.666 105 V HN 0.382 nan 8.190 nan 0.000 0.456 106 F N 1.243 121.171 119.950 -0.036 0.000 2.065 106 F HA -0.247 4.279 4.527 -0.001 0.000 0.298 106 F C 2.592 178.367 175.800 -0.042 0.000 1.112 106 F CA 2.008 59.981 58.000 -0.045 0.000 1.212 106 F CB -0.311 38.664 39.000 -0.042 0.000 0.975 106 F HN 0.092 nan 8.300 nan 0.000 0.476 107 Q N 0.670 120.451 119.800 -0.033 0.000 2.084 107 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 107 Q C 2.521 178.415 176.000 -0.176 0.000 0.978 107 Q CA 2.100 57.814 55.803 -0.148 0.000 0.844 107 Q CB -0.741 28.006 28.738 0.015 0.000 0.898 107 Q HN 0.566 nan 8.270 nan 0.000 0.426 108 I N 0.508 121.017 120.570 -0.102 0.000 2.163 108 I HA -0.305 3.865 4.170 -0.001 0.000 0.243 108 I C 2.301 178.338 176.117 -0.134 0.000 1.085 108 I CA 1.027 62.273 61.300 -0.092 0.000 1.347 108 I CB -0.289 37.681 38.000 -0.049 0.000 1.044 108 I HN 0.126 nan 8.210 nan 0.000 0.408 109 L N 0.458 121.577 121.223 -0.174 0.000 2.056 109 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 109 L C 2.507 179.228 176.870 -0.248 0.000 1.078 109 L CA 1.400 56.125 54.840 -0.192 0.000 0.749 109 L CB -0.499 41.448 42.059 -0.187 0.000 0.901 109 L HN 0.350 nan 8.230 nan 0.000 0.433 110 I N -3.141 117.195 120.570 -0.390 0.000 2.928 110 I HA -0.139 4.030 4.170 -0.001 0.000 0.266 110 I C 2.326 178.310 176.117 -0.222 0.000 1.234 110 I CA 0.964 62.045 61.300 -0.366 0.000 1.483 110 I CB -0.310 37.351 38.000 -0.564 0.000 1.097 110 I HN 0.105 nan 8.210 nan 0.000 0.455 111 R N 1.289 121.677 120.500 -0.186 0.000 2.240 111 R HA 0.051 4.391 4.340 -0.001 0.000 0.203 111 R C 0.380 176.628 176.300 -0.088 0.000 1.011 111 R CA 0.112 56.143 56.100 -0.115 0.000 1.007 111 R CB -0.427 29.818 30.300 -0.092 0.000 0.911 111 R HN 0.390 nan 8.270 nan 0.000 0.468 112 N N 1.614 120.256 118.700 -0.098 0.000 2.411 112 N HA -0.022 4.718 4.740 -0.001 0.000 0.259 112 N C 0.949 176.419 175.510 -0.066 0.000 1.103 112 N CA -0.032 52.974 53.050 -0.074 0.000 0.954 112 N CB 0.807 39.247 38.487 -0.077 0.000 1.085 112 N HN -0.045 nan 8.380 nan 0.000 0.485 113 R N 3.465 123.937 120.500 -0.047 0.000 2.103 113 R HA -0.205 4.135 4.340 -0.001 0.000 0.242 113 R C 1.175 177.454 176.300 -0.035 0.000 1.142 113 R CA 1.913 57.992 56.100 -0.035 0.000 0.960 113 R CB -0.275 30.011 30.300 -0.023 0.000 0.858 113 R HN 0.672 nan 8.270 nan 0.000 0.439 114 A N 0.145 122.943 122.820 -0.036 0.000 2.167 114 A HA 0.057 4.377 4.320 -0.001 0.000 0.214 114 A C 0.540 178.099 177.584 -0.041 0.000 1.151 114 A CA 0.522 52.540 52.037 -0.032 0.000 0.735 114 A CB -0.109 18.874 19.000 -0.027 0.000 0.802 114 A HN 0.311 nan 8.150 nan 0.000 0.467 115 T N 1.895 116.414 114.554 -0.058 0.000 2.867 115 T HA 0.130 4.480 4.350 -0.001 0.000 0.297 115 T C -0.219 174.443 174.700 -0.065 0.000 0.989 115 T CA 0.127 62.182 62.100 -0.075 0.000 1.159 115 T CB 0.475 69.278 68.868 -0.108 0.000 0.928 115 T HN 0.331 nan 8.240 nan 0.000 0.538 116 D N 3.333 123.698 120.400 -0.058 0.000 2.352 116 D HA 0.092 4.732 4.640 -0.001 0.000 0.245 116 D C 1.076 177.334 176.300 -0.069 0.000 1.224 116 D CA -0.355 53.619 54.000 -0.045 0.000 0.879 116 D CB 0.338 41.124 40.800 -0.025 0.000 1.057 116 D HN 0.446 nan 8.370 nan 0.000 0.491 117 L N 2.378 123.565 121.223 -0.059 0.000 2.376 117 L HA -0.001 4.339 4.340 -0.001 0.000 0.219 117 L C 0.766 177.603 176.870 -0.056 0.000 1.133 117 L CA 0.660 55.458 54.840 -0.069 0.000 0.816 117 L CB 0.029 42.061 42.059 -0.045 0.000 0.933 117 L HN 0.318 nan 8.230 nan 0.000 0.449 118 D N 0.548 120.930 120.400 -0.030 0.000 2.424 118 D HA 0.207 4.847 4.640 -0.001 0.000 0.220 118 D C 0.792 177.099 176.300 0.012 0.000 1.150 118 D CA 0.056 54.054 54.000 -0.003 0.000 0.831 118 D CB 0.493 41.303 40.800 0.018 0.000 0.981 118 D HN 0.101 nan 8.370 nan 0.000 0.500 119 A N 1.123 123.935 122.820 -0.015 0.000 2.531 119 A HA 0.188 4.508 4.320 -0.001 0.000 0.236 119 A C 0.467 178.163 177.584 0.186 0.000 1.062 119 A CA 0.211 52.284 52.037 0.059 0.000 0.760 119 A CB 0.306 19.329 19.000 0.039 0.000 0.995 119 A HN 0.090 nan 8.150 nan 0.000 0.501 120 R N 2.077 122.679 120.500 0.169 0.000 2.387 120 R HA 0.430 4.769 4.340 -0.001 0.000 0.314 120 R C -0.213 176.092 176.300 0.007 0.000 0.958 120 R CA -0.384 55.790 56.100 0.123 0.000 0.846 120 R CB 1.477 31.823 30.300 0.077 0.000 1.147 120 R HN 0.833 nan 8.270 nan 0.000 0.447 121 M N 1.845 121.346 119.600 -0.165 0.000 2.131 121 M HA 0.010 4.490 4.480 -0.001 0.000 0.283 121 M C 1.120 177.332 176.300 -0.147 0.000 1.225 121 M CA 0.119 55.218 55.300 -0.335 0.000 1.153 121 M CB 0.316 32.665 32.600 -0.418 0.000 1.380 121 M HN 0.583 nan 8.290 nan 0.000 0.458 122 H N 0.460 119.483 119.070 -0.079 0.000 2.545 122 H HA -0.070 4.486 4.556 -0.001 0.000 0.282 122 H C 0.759 176.069 175.328 -0.030 0.000 1.020 122 H CA 1.129 57.152 56.048 -0.042 0.000 1.243 122 H CB -0.545 29.193 29.762 -0.040 0.000 1.377 122 H HN 0.559 nan 8.280 nan 0.000 0.581 123 D N -1.605 118.828 120.400 0.055 0.000 2.368 123 D HA 0.126 4.765 4.640 -0.001 0.000 0.218 123 D C 1.568 177.891 176.300 0.038 0.000 1.112 123 D CA 0.366 54.390 54.000 0.040 0.000 0.834 123 D CB -0.067 40.747 40.800 0.023 0.000 0.953 123 D HN 0.278 nan 8.370 nan 0.000 0.505 124 G N -0.003 108.818 108.800 0.034 0.000 2.179 124 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.260 124 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.260 124 G C 0.425 175.350 174.900 0.042 0.000 0.977 124 G CA 0.346 45.473 45.100 0.045 0.000 0.641 124 G HN 0.438 nan 8.290 nan 0.000 0.533 125 T N 2.353 116.906 114.554 -0.003 0.000 2.853 125 T HA 0.470 4.819 4.350 -0.001 0.000 0.298 125 T C 0.996 175.758 174.700 0.103 0.000 0.978 125 T CA 0.916 63.007 62.100 -0.015 0.000 1.152 125 T CB 1.039 69.837 68.868 -0.116 0.000 0.914 125 T HN 0.866 nan 8.240 nan 0.000 0.539 126 T N 1.712 116.339 114.554 0.121 0.000 2.936 126 T HA 0.405 4.755 4.350 -0.001 0.000 0.282 126 T C -1.976 172.788 174.700 0.107 0.000 1.003 126 T CA -2.248 59.951 62.100 0.166 0.000 1.005 126 T CB 1.260 70.173 68.868 0.075 0.000 1.097 126 T HN 0.093 nan 8.240 nan 0.000 0.532 127 P HA -0.034 nan 4.420 nan 0.000 0.216 127 P C 1.621 178.919 177.300 -0.003 0.000 1.150 127 P CA 0.327 63.383 63.100 -0.074 0.000 0.837 127 P CB -0.022 31.589 31.700 -0.148 0.000 0.786 128 L N -0.962 120.268 121.223 0.011 0.000 2.056 128 L HA -0.101 4.238 4.340 -0.001 0.000 0.207 128 L C 2.203 179.083 176.870 0.017 0.000 1.078 128 L CA 1.669 56.523 54.840 0.024 0.000 0.749 128 L CB -0.988 41.094 42.059 0.039 0.000 0.901 128 L HN -0.140 nan 8.230 nan 0.000 0.433 129 I N -1.271 119.308 120.570 0.016 0.000 2.226 129 I HA -0.325 3.845 4.170 -0.001 0.000 0.245 129 I C 2.412 178.449 176.117 -0.134 0.000 1.100 129 I CA 1.211 62.494 61.300 -0.029 0.000 1.374 129 I CB -0.264 37.708 38.000 -0.046 0.000 1.057 129 I HN 0.266 nan 8.210 nan 0.000 0.413 130 L N 0.393 121.552 121.223 -0.106 0.000 2.046 130 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 130 L C 2.810 179.621 176.870 -0.098 0.000 1.077 130 L CA 1.519 56.285 54.840 -0.125 0.000 0.747 130 L CB -0.485 41.554 42.059 -0.033 0.000 0.896 130 L HN 0.268 nan 8.230 nan 0.000 0.432 131 A N -0.340 122.440 122.820 -0.066 0.000 1.902 131 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 131 A C 2.453 180.005 177.584 -0.054 0.000 1.181 131 A CA 1.745 53.736 52.037 -0.076 0.000 0.623 131 A CB -0.663 18.290 19.000 -0.080 0.000 0.818 131 A HN 0.478 nan 8.150 nan 0.000 0.443 132 A N -0.214 122.592 122.820 -0.024 0.000 1.877 132 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 132 A C 2.249 179.851 177.584 0.030 0.000 1.186 132 A CA 1.534 53.584 52.037 0.022 0.000 0.620 132 A CB -0.481 18.568 19.000 0.081 0.000 0.822 132 A HN 0.546 nan 8.150 nan 0.000 0.443 133 R N -0.648 119.838 120.500 -0.024 0.000 2.081 133 R HA -0.036 4.303 4.340 -0.001 0.000 0.235 133 R C 1.792 178.069 176.300 -0.039 0.000 1.131 133 R CA 1.562 57.632 56.100 -0.049 0.000 0.960 133 R CB -0.430 29.690 30.300 -0.300 0.000 0.856 133 R HN 0.500 nan 8.270 nan 0.000 0.436 134 L N -0.182 121.002 121.223 -0.065 0.000 2.509 134 L HA 0.209 4.548 4.340 -0.001 0.000 0.222 134 L C 0.870 177.716 176.870 -0.040 0.000 1.123 134 L CA 0.125 54.932 54.840 -0.054 0.000 0.856 134 L CB -0.017 41.999 42.059 -0.072 0.000 0.985 134 L HN 0.203 nan 8.230 nan 0.000 0.456 135 A N 0.415 123.215 122.820 -0.033 0.000 2.745 135 A HA -0.156 4.164 4.320 -0.001 0.000 0.296 135 A C 0.643 178.197 177.584 -0.049 0.000 1.500 135 A CA 0.608 52.627 52.037 -0.030 0.000 0.766 135 A CB -2.609 16.385 19.000 -0.011 0.000 1.030 135 A HN 0.271 nan 8.150 nan 0.000 0.489 136 V N -2.434 117.434 119.914 -0.076 0.000 2.843 136 V HA 0.528 4.648 4.120 -0.001 0.000 0.305 136 V C 0.699 176.731 176.094 -0.104 0.000 1.065 136 V CA -0.358 61.881 62.300 -0.101 0.000 1.116 136 V CB 0.593 32.325 31.823 -0.152 0.000 0.968 136 V HN 0.503 nan 8.190 nan 0.000 0.487 137 E N 2.367 122.508 120.200 -0.098 0.000 2.376 137 E HA 0.459 4.808 4.350 -0.001 0.000 0.266 137 E C 1.178 177.705 176.600 -0.123 0.000 1.009 137 E CA 1.410 57.758 56.400 -0.086 0.000 0.902 137 E CB 0.520 30.183 29.700 -0.061 0.000 0.972 137 E HN 1.229 nan 8.360 nan 0.000 0.439 138 G N 3.552 112.295 108.800 -0.094 0.000 2.435 138 G HA2 -0.428 3.532 3.960 -0.001 0.000 0.245 138 G HA3 -0.428 3.532 3.960 -0.001 0.000 0.245 138 G C 1.240 176.066 174.900 -0.122 0.000 1.073 138 G CA 0.762 45.812 45.100 -0.084 0.000 0.638 138 G HN 0.538 nan 8.290 nan 0.000 0.521 139 M N -0.103 119.331 119.600 -0.276 0.000 2.175 139 M HA 0.131 4.611 4.480 -0.001 0.000 0.264 139 M C 2.545 178.768 176.300 -0.127 0.000 1.063 139 M CA 1.900 56.907 55.300 -0.489 0.000 1.119 139 M CB -0.323 31.733 32.600 -0.907 0.000 1.377 139 M HN 0.419 nan 8.290 nan 0.000 0.415 140 L N 0.530 121.696 121.223 -0.094 0.000 1.989 140 L HA -0.236 4.104 4.340 -0.001 0.000 0.211 140 L C 2.359 179.238 176.870 0.015 0.000 1.071 140 L CA 1.930 56.758 54.840 -0.019 0.000 0.749 140 L CB -0.370 41.675 42.059 -0.024 0.000 0.890 140 L HN 0.291 nan 8.230 nan 0.000 0.431 141 E N -0.543 119.660 120.200 0.005 0.000 2.077 141 E HA -0.267 4.083 4.350 -0.001 0.000 0.193 141 E C 1.742 178.362 176.600 0.034 0.000 0.989 141 E CA 1.611 58.020 56.400 0.015 0.000 0.800 141 E CB -0.027 29.677 29.700 0.006 0.000 0.746 141 E HN 0.571 nan 8.360 nan 0.000 0.452 142 D N 0.409 120.858 120.400 0.081 0.000 2.117 142 D HA -0.170 4.470 4.640 -0.001 0.000 0.197 142 D C 2.092 178.455 176.300 0.105 0.000 0.987 142 D CA 0.829 54.907 54.000 0.131 0.000 0.829 142 D CB -0.253 40.741 40.800 0.324 0.000 0.961 142 D HN 0.248 nan 8.370 nan 0.000 0.460 143 L N 0.388 121.717 121.223 0.176 0.000 2.012 143 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 143 L C 2.537 179.409 176.870 0.005 0.000 1.073 143 L CA 0.834 55.729 54.840 0.092 0.000 0.748 143 L CB -0.321 41.810 42.059 0.121 0.000 0.891 143 L HN 0.029 nan 8.230 nan 0.000 0.431 144 I N -0.113 120.462 120.570 0.009 0.000 2.226 144 I HA -0.297 3.872 4.170 -0.001 0.000 0.245 144 I C 2.077 178.140 176.117 -0.089 0.000 1.100 144 I CA 1.103 62.395 61.300 -0.014 0.000 1.374 144 I CB -0.432 37.572 38.000 0.006 0.000 1.057 144 I HN 0.348 nan 8.210 nan 0.000 0.413 145 N N 0.335 118.973 118.700 -0.103 0.000 2.309 145 N HA -0.099 4.641 4.740 -0.001 0.000 0.182 145 N C 1.605 176.851 175.510 -0.440 0.000 1.018 145 N CA 1.037 53.970 53.050 -0.195 0.000 0.876 145 N CB -0.177 38.250 38.487 -0.101 0.000 0.972 145 N HN 0.193 nan 8.380 nan 0.000 0.434 146 S N -0.623 114.877 115.700 -0.333 0.000 2.605 146 S HA 0.083 4.552 4.470 -0.001 0.000 0.217 146 S C -0.446 173.985 174.600 -0.282 0.000 0.958 146 S CA -0.251 57.744 58.200 -0.342 0.000 0.919 146 S CB -0.129 62.974 63.200 -0.161 0.000 0.780 146 S HN 0.450 nan 8.310 nan 0.000 0.507 147 H N -0.901 118.168 119.070 -0.002 0.000 3.071 147 H HA -0.128 4.428 4.556 -0.000 0.000 0.243 147 H C 0.418 175.747 175.328 0.001 0.000 1.221 147 H CA 0.132 56.181 56.048 0.000 0.000 1.109 147 H CB -2.060 27.700 29.762 -0.004 0.000 1.236 147 H HN 0.473 nan 8.280 nan 0.000 0.332 148 A N 0.955 123.804 122.820 0.048 0.000 2.520 148 A HA 0.187 4.506 4.320 -0.001 0.000 0.235 148 A C 0.602 178.219 177.584 0.056 0.000 1.065 148 A CA 0.498 52.560 52.037 0.041 0.000 0.764 148 A CB 0.318 19.332 19.000 0.024 0.000 1.002 148 A HN 0.391 nan 8.150 nan 0.000 0.502 149 D N 1.694 122.124 120.400 0.050 0.000 2.342 149 D HA 0.166 4.806 4.640 -0.001 0.000 0.260 149 D C 1.387 177.719 176.300 0.053 0.000 1.278 149 D CA 0.378 54.409 54.000 0.052 0.000 0.910 149 D CB 0.681 41.509 40.800 0.046 0.000 1.079 149 D HN 0.419 nan 8.370 nan 0.000 0.496 150 V N 2.217 122.162 119.914 0.053 0.000 2.759 150 V HA -0.066 4.054 4.120 -0.001 0.000 0.256 150 V C 1.081 177.210 176.094 0.059 0.000 1.080 150 V CA 1.091 63.422 62.300 0.051 0.000 1.101 150 V CB -0.369 31.480 31.823 0.043 0.000 0.698 150 V HN 0.391 nan 8.190 nan 0.000 0.477 151 N N 1.013 119.748 118.700 0.058 0.000 2.235 151 N HA 0.424 5.163 4.740 -0.001 0.000 0.209 151 N C 0.665 176.219 175.510 0.073 0.000 1.122 151 N CA 0.669 53.758 53.050 0.065 0.000 0.845 151 N CB 0.718 39.237 38.487 0.053 0.000 1.004 151 N HN 0.670 nan 8.380 nan 0.000 0.499 152 A N 0.807 123.670 122.820 0.072 0.000 2.483 152 A HA 0.373 4.693 4.320 -0.001 0.000 0.238 152 A C 0.539 178.180 177.584 0.095 0.000 1.070 152 A CA -0.154 51.926 52.037 0.073 0.000 0.770 152 A CB 0.316 19.355 19.000 0.065 0.000 1.008 152 A HN 0.061 nan 8.150 nan 0.000 0.497 153 V N 0.212 120.178 119.914 0.086 0.000 2.823 153 V HA 0.681 4.801 4.120 -0.001 0.000 0.312 153 V C -0.397 175.752 176.094 0.092 0.000 1.072 153 V CA -0.782 61.577 62.300 0.097 0.000 0.937 153 V CB 1.692 33.552 31.823 0.063 0.000 1.013 153 V HN 0.986 nan 8.190 nan 0.000 0.430 154 D N 1.229 121.704 120.400 0.124 0.000 2.414 154 D HA 0.157 4.797 4.640 -0.001 0.000 0.259 154 D C 0.530 176.876 176.300 0.075 0.000 1.269 154 D CA -0.193 53.874 54.000 0.113 0.000 1.028 154 D CB 0.277 41.181 40.800 0.172 0.000 1.093 154 D HN 0.501 nan 8.370 nan 0.000 0.545 155 D N -1.135 119.305 120.400 0.066 0.000 2.310 155 D HA -0.040 4.599 4.640 -0.001 0.000 0.212 155 D C 1.360 177.673 176.300 0.022 0.000 0.965 155 D CA 0.607 54.632 54.000 0.041 0.000 0.879 155 D CB -0.047 40.776 40.800 0.039 0.000 0.921 155 D HN 0.341 nan 8.370 nan 0.000 0.510 156 L N -0.774 120.467 121.223 0.029 0.000 2.611 156 L HA 0.218 4.558 4.340 -0.001 0.000 0.229 156 L C 1.340 178.160 176.870 -0.082 0.000 1.137 156 L CA 0.188 55.015 54.840 -0.022 0.000 0.901 156 L CB -0.091 41.962 42.059 -0.009 0.000 1.098 156 L HN 0.069 nan 8.230 nan 0.000 0.456 157 G N 0.847 109.614 108.800 -0.054 0.000 2.148 157 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.254 157 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.254 157 G C 0.233 175.013 174.900 -0.200 0.000 0.981 157 G CA 0.006 45.051 45.100 -0.092 0.000 0.670 157 G HN 0.383 nan 8.290 nan 0.000 0.528 158 K N 1.421 121.712 120.400 -0.181 0.000 2.258 158 K HA 0.494 4.814 4.320 -0.001 0.000 0.284 158 K C 1.011 177.683 176.600 0.120 0.000 1.051 158 K CA 0.280 56.395 56.287 -0.286 0.000 0.923 158 K CB 1.053 33.361 32.500 -0.320 0.000 1.046 158 K HN 0.422 nan 8.250 nan 0.000 0.474 159 S N 1.551 117.433 115.700 0.304 0.000 2.655 159 S HA 0.267 4.737 4.470 -0.001 0.000 0.265 159 S C 1.347 176.162 174.600 0.360 0.000 1.240 159 S CA -0.346 58.043 58.200 0.314 0.000 0.986 159 S CB 1.451 64.819 63.200 0.281 0.000 0.985 159 S HN 0.621 nan 8.310 nan 0.000 0.562 160 A N 0.157 123.131 122.820 0.256 0.000 1.978 160 A HA -0.048 4.272 4.320 -0.001 0.000 0.220 160 A C 2.008 179.716 177.584 0.206 0.000 1.170 160 A CA 1.550 53.731 52.037 0.239 0.000 0.636 160 A CB -1.007 18.072 19.000 0.132 0.000 0.810 160 A HN 0.852 nan 8.150 nan 0.000 0.448 161 L N -0.929 120.366 121.223 0.121 0.000 2.093 161 L HA -0.079 4.261 4.340 -0.001 0.000 0.208 161 L C 2.168 179.033 176.870 -0.008 0.000 1.085 161 L CA 2.251 57.102 54.840 0.019 0.000 0.755 161 L CB -0.832 41.187 42.059 -0.067 0.000 0.904 161 L HN 0.541 nan 8.230 nan 0.000 0.435 162 H N -2.208 116.863 119.070 0.001 0.000 2.319 162 H HA -0.217 4.339 4.556 -0.001 0.000 0.299 162 H C 1.796 177.034 175.328 -0.150 0.000 1.092 162 H CA 2.849 58.830 56.048 -0.111 0.000 1.302 162 H CB -0.380 29.249 29.762 -0.221 0.000 1.373 162 H HN 0.412 nan 8.280 nan 0.000 0.497 163 W N 0.363 121.747 121.300 0.140 0.000 2.381 163 W HA -0.081 4.578 4.660 -0.000 0.000 0.301 163 W C 2.812 179.353 176.519 0.036 0.000 1.205 163 W CA 1.020 58.409 57.345 0.073 0.000 1.285 163 W CB -0.312 29.180 29.460 0.054 0.000 1.133 163 W HN 0.168 nan 8.180 nan 0.000 0.521 164 A N 0.518 123.480 122.820 0.236 0.000 1.908 164 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 164 A C 2.042 179.663 177.584 0.063 0.000 1.181 164 A CA 2.485 54.593 52.037 0.119 0.000 0.627 164 A CB -1.301 17.736 19.000 0.062 0.000 0.818 164 A HN 0.215 nan 8.150 nan 0.000 0.445 165 A N -0.129 122.706 122.820 0.026 0.000 1.858 165 A HA 0.147 4.467 4.320 -0.001 0.000 0.216 165 A C 2.551 180.127 177.584 -0.013 0.000 1.190 165 A CA 2.244 54.269 52.037 -0.020 0.000 0.617 165 A CB -1.178 17.788 19.000 -0.056 0.000 0.827 165 A HN 1.151 nan 8.150 nan 0.000 0.443 166 A N -0.237 122.578 122.820 -0.008 0.000 1.908 166 A HA -0.056 4.264 4.320 -0.001 0.000 0.218 166 A C 2.108 179.721 177.584 0.048 0.000 1.181 166 A CA 2.302 54.332 52.037 -0.012 0.000 0.627 166 A CB -1.074 17.865 19.000 -0.101 0.000 0.818 166 A HN 1.278 nan 8.150 nan 0.000 0.445 167 V N -3.861 116.115 119.914 0.103 0.000 3.647 167 V HA 0.232 4.352 4.120 -0.001 0.000 0.279 167 V C 0.600 176.723 176.094 0.049 0.000 1.314 167 V CA 0.746 63.103 62.300 0.095 0.000 1.125 167 V CB -1.212 30.694 31.823 0.138 0.000 0.907 167 V HN 0.578 nan 8.190 nan 0.000 0.434 168 N N 2.069 120.785 118.700 0.027 0.000 2.735 168 N HA -0.246 4.494 4.740 -0.001 0.000 0.248 168 N C -0.141 175.380 175.510 0.017 0.000 1.083 168 N CA 1.007 54.064 53.050 0.010 0.000 0.703 168 N CB -2.094 36.395 38.487 0.003 0.000 1.005 168 N HN 0.795 nan 8.380 nan 0.000 0.550 169 N N 0.386 119.103 118.700 0.027 0.000 2.739 169 N HA 0.106 4.845 4.740 -0.001 0.000 0.266 169 N C 1.164 176.679 175.510 0.008 0.000 1.168 169 N CA 0.216 53.279 53.050 0.021 0.000 1.055 169 N CB 0.314 38.821 38.487 0.034 0.000 1.393 169 N HN 0.248 nan 8.380 nan 0.000 0.514 170 V N 2.822 122.738 119.914 0.003 0.000 2.358 170 V HA -0.180 3.939 4.120 -0.001 0.000 0.246 170 V C 1.198 177.287 176.094 -0.007 0.000 1.047 170 V CA 1.841 64.138 62.300 -0.006 0.000 1.035 170 V CB -0.146 31.677 31.823 0.001 0.000 0.658 170 V HN 0.499 nan 8.190 nan 0.000 0.452 171 D N 0.782 121.181 120.400 -0.002 0.000 2.123 171 D HA -0.138 4.501 4.640 -0.001 0.000 0.196 171 D C 2.216 178.512 176.300 -0.007 0.000 0.992 171 D CA 1.742 55.741 54.000 -0.003 0.000 0.833 171 D CB -0.476 40.323 40.800 -0.003 0.000 0.954 171 D HN 0.570 nan 8.370 nan 0.000 0.455 172 A N 1.107 123.923 122.820 -0.006 0.000 1.902 172 A HA -0.014 4.306 4.320 -0.001 0.000 0.217 172 A C 2.338 179.913 177.584 -0.014 0.000 1.181 172 A CA 2.122 54.157 52.037 -0.004 0.000 0.623 172 A CB -0.679 18.325 19.000 0.008 0.000 0.818 172 A HN 0.237 nan 8.150 nan 0.000 0.443 173 A N -0.498 122.307 122.820 -0.026 0.000 1.902 173 A HA -0.006 4.313 4.320 -0.001 0.000 0.217 173 A C 2.231 179.758 177.584 -0.096 0.000 1.181 173 A CA 1.796 53.796 52.037 -0.062 0.000 0.623 173 A CB -0.930 18.026 19.000 -0.074 0.000 0.818 173 A HN 0.375 nan 8.150 nan 0.000 0.443 174 V N -0.328 119.549 119.914 -0.062 0.000 2.261 174 V HA -0.249 3.871 4.120 -0.001 0.000 0.246 174 V C 2.593 178.673 176.094 -0.023 0.000 1.047 174 V CA 2.081 64.356 62.300 -0.042 0.000 1.015 174 V CB -0.869 30.959 31.823 0.008 0.000 0.642 174 V HN 0.381 nan 8.190 nan 0.000 0.446 175 V N -0.260 119.647 119.914 -0.011 0.000 2.287 175 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 175 V C 2.322 178.413 176.094 -0.005 0.000 1.053 175 V CA 2.102 64.402 62.300 0.000 0.000 1.027 175 V CB -0.607 31.217 31.823 0.002 0.000 0.646 175 V HN 0.432 nan 8.190 nan 0.000 0.447 176 L N -0.887 120.325 121.223 -0.019 0.000 2.017 176 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 176 L C 2.420 179.270 176.870 -0.033 0.000 1.073 176 L CA 1.577 56.406 54.840 -0.017 0.000 0.745 176 L CB -0.515 41.532 42.059 -0.019 0.000 0.894 176 L HN 0.282 nan 8.230 nan 0.000 0.432 177 L N 0.117 121.285 121.223 -0.092 0.000 2.083 177 L HA -0.232 4.107 4.340 -0.001 0.000 0.209 177 L C 3.185 180.062 176.870 0.012 0.000 1.083 177 L CA 1.701 56.467 54.840 -0.124 0.000 0.752 177 L CB -0.838 40.935 42.059 -0.476 0.000 0.899 177 L HN 0.248 nan 8.230 nan 0.000 0.433 178 K N -0.359 120.065 120.400 0.040 0.000 2.209 178 K HA -0.118 4.202 4.320 -0.001 0.000 0.204 178 K C 1.425 178.058 176.600 0.055 0.000 1.048 178 K CA 1.651 57.984 56.287 0.077 0.000 0.940 178 K CB -0.736 31.804 32.500 0.066 0.000 0.729 178 K HN 0.446 nan 8.250 nan 0.000 0.451 179 N N -0.654 118.068 118.700 0.037 0.000 2.321 179 N HA 0.196 4.935 4.740 -0.001 0.000 0.242 179 N C 0.511 176.045 175.510 0.039 0.000 1.141 179 N CA 0.640 53.714 53.050 0.039 0.000 0.864 179 N CB 1.086 39.593 38.487 0.033 0.000 1.100 179 N HN 0.567 nan 8.380 nan 0.000 0.510 180 G N 0.518 109.341 108.800 0.039 0.000 2.141 180 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.231 180 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.231 180 G C 0.286 175.204 174.900 0.029 0.000 0.984 180 G CA -0.038 45.085 45.100 0.038 0.000 0.660 180 G HN 0.523 nan 8.290 nan 0.000 0.525 181 A N 0.079 122.909 122.820 0.016 0.000 2.546 181 A HA 0.457 4.777 4.320 -0.001 0.000 0.243 181 A C 0.730 178.315 177.584 0.002 0.000 1.063 181 A CA 0.639 52.679 52.037 0.006 0.000 0.757 181 A CB 0.173 19.162 19.000 -0.017 0.000 0.991 181 A HN 0.921 nan 8.150 nan 0.000 0.503 182 N N 1.634 120.339 118.700 0.008 0.000 2.416 182 N HA -0.023 4.717 4.740 -0.001 0.000 0.271 182 N C 1.293 176.787 175.510 -0.026 0.000 1.245 182 N CA 0.296 53.350 53.050 0.006 0.000 0.940 182 N CB 0.540 39.039 38.487 0.021 0.000 1.175 182 N HN 0.683 nan 8.380 nan 0.000 0.483 183 K N 1.679 122.068 120.400 -0.019 0.000 2.362 183 K HA -0.047 4.273 4.320 -0.001 0.000 0.200 183 K C -0.383 176.187 176.600 -0.051 0.000 1.046 183 K CA 0.984 57.243 56.287 -0.046 0.000 0.952 183 K CB 0.376 32.876 32.500 0.000 0.000 0.753 183 K HN 0.285 nan 8.250 nan 0.000 0.466 184 D N 0.667 121.055 120.400 -0.019 0.000 2.395 184 D HA 0.095 4.734 4.640 -0.001 0.000 0.213 184 D C -0.006 176.296 176.300 0.003 0.000 1.110 184 D CA -0.081 53.917 54.000 -0.004 0.000 0.835 184 D CB 0.243 41.056 40.800 0.021 0.000 0.965 184 D HN 0.226 nan 8.370 nan 0.000 0.505 185 M N 1.248 120.843 119.600 -0.008 0.000 2.252 185 M HA -0.007 4.473 4.480 -0.001 0.000 0.348 185 M C -0.308 176.082 176.300 0.149 0.000 1.334 185 M CA 0.566 55.906 55.300 0.065 0.000 1.071 185 M CB 0.473 33.136 32.600 0.105 0.000 1.763 185 M HN -0.186 nan 8.290 nan 0.000 0.452 186 Q N 3.356 123.233 119.800 0.130 0.000 2.256 186 Q HA 0.259 4.599 4.340 -0.001 0.000 0.257 186 Q C -0.369 175.656 176.000 0.041 0.000 0.936 186 Q CA -0.937 54.934 55.803 0.113 0.000 0.903 186 Q CB 1.337 30.090 28.738 0.026 0.000 1.263 186 Q HN 0.751 nan 8.270 nan 0.000 0.440 187 N N 0.800 119.448 118.700 -0.088 0.000 2.443 187 N HA 0.023 4.763 4.740 -0.001 0.000 0.294 187 N C 0.125 175.532 175.510 -0.171 0.000 1.289 187 N CA -0.229 52.664 53.050 -0.261 0.000 0.966 187 N CB 0.167 38.328 38.487 -0.542 0.000 1.122 187 N HN 0.508 nan 8.380 nan 0.000 0.569 188 N N -1.122 117.472 118.700 -0.176 0.000 2.309 188 N HA -0.041 4.699 4.740 -0.001 0.000 0.182 188 N C 0.662 176.055 175.510 -0.195 0.000 1.018 188 N CA 0.517 53.480 53.050 -0.144 0.000 0.876 188 N CB -0.016 38.402 38.487 -0.115 0.000 0.972 188 N HN 0.363 nan 8.380 nan 0.000 0.434 189 R N 1.130 121.464 120.500 -0.276 0.000 2.335 189 R HA 0.091 4.430 4.340 -0.001 0.000 0.223 189 R C -0.277 175.836 176.300 -0.312 0.000 0.940 189 R CA 0.132 55.965 56.100 -0.444 0.000 1.086 189 R CB 0.116 30.088 30.300 -0.546 0.000 1.073 189 R HN 0.224 nan 8.270 nan 0.000 0.504 190 E N -0.012 120.073 120.200 -0.192 0.000 3.070 190 E HA -0.221 4.129 4.350 -0.001 0.000 0.285 190 E C -0.988 175.504 176.600 -0.181 0.000 0.972 190 E CA 0.759 57.079 56.400 -0.132 0.000 0.915 190 E CB -1.016 28.636 29.700 -0.080 0.000 1.466 190 E HN 0.510 nan 8.360 nan 0.000 0.432 191 E N 1.232 121.303 120.200 -0.214 0.000 2.259 191 E HA 0.245 4.594 4.350 -0.001 0.000 0.281 191 E C 0.499 177.163 176.600 0.106 0.000 1.027 191 E CA 0.156 56.439 56.400 -0.195 0.000 0.838 191 E CB 0.990 30.596 29.700 -0.156 0.000 1.066 191 E HN 0.213 nan 8.360 nan 0.000 0.401 192 T N -0.225 114.411 114.554 0.136 0.000 2.847 192 T HA 0.194 4.543 4.350 -0.001 0.000 0.279 192 T C -1.949 172.773 174.700 0.037 0.000 0.984 192 T CA -1.949 60.211 62.100 0.100 0.000 0.988 192 T CB 1.148 70.048 68.868 0.054 0.000 1.040 192 T HN 0.087 nan 8.240 nan 0.000 0.528 193 P HA -0.049 nan 4.420 nan 0.000 0.218 193 P C 1.626 178.888 177.300 -0.063 0.000 1.148 193 P CA 0.294 63.255 63.100 -0.232 0.000 0.822 193 P CB -0.052 31.446 31.700 -0.336 0.000 0.784 194 L N -1.476 119.727 121.223 -0.033 0.000 2.056 194 L HA -0.089 4.251 4.340 -0.001 0.000 0.207 194 L C 2.193 179.074 176.870 0.018 0.000 1.078 194 L CA 1.636 56.464 54.840 -0.020 0.000 0.749 194 L CB -1.462 40.591 42.059 -0.010 0.000 0.901 194 L HN -0.144 nan 8.230 nan 0.000 0.433 195 F N -0.345 119.585 119.950 -0.033 0.000 2.126 195 F HA -0.249 4.278 4.527 -0.001 0.000 0.299 195 F C 2.059 177.849 175.800 -0.017 0.000 1.096 195 F CA 1.916 59.909 58.000 -0.011 0.000 1.255 195 F CB -0.202 38.804 39.000 0.010 0.000 0.997 195 F HN 0.056 nan 8.300 nan 0.000 0.479 196 L N -0.384 120.945 121.223 0.176 0.000 2.056 196 L HA -0.159 4.181 4.340 -0.001 0.000 0.207 196 L C 2.825 179.654 176.870 -0.067 0.000 1.078 196 L CA 0.997 55.874 54.840 0.062 0.000 0.749 196 L CB -1.305 40.788 42.059 0.056 0.000 0.901 196 L HN 0.226 nan 8.230 nan 0.000 0.433 197 A N 0.397 123.172 122.820 -0.075 0.000 1.917 197 A HA -0.257 4.062 4.320 -0.001 0.000 0.219 197 A C 2.527 180.016 177.584 -0.158 0.000 1.182 197 A CA 2.123 54.095 52.037 -0.109 0.000 0.633 197 A CB -0.727 18.211 19.000 -0.104 0.000 0.819 197 A HN 0.426 nan 8.150 nan 0.000 0.448 198 A N -0.716 121.992 122.820 -0.187 0.000 1.898 198 A HA -0.116 4.203 4.320 -0.001 0.000 0.216 198 A C 2.247 179.722 177.584 -0.182 0.000 1.181 198 A CA 1.643 53.561 52.037 -0.199 0.000 0.620 198 A CB -0.483 18.370 19.000 -0.245 0.000 0.819 198 A HN 0.556 nan 8.150 nan 0.000 0.442 199 R N -0.355 119.978 120.500 -0.278 0.000 2.081 199 R HA -0.131 4.209 4.340 -0.001 0.000 0.235 199 R C 1.186 177.489 176.300 0.005 0.000 1.131 199 R CA 1.659 57.669 56.100 -0.150 0.000 0.960 199 R CB -0.079 30.117 30.300 -0.172 0.000 0.856 199 R HN 0.406 nan 8.270 nan 0.000 0.436 200 E N -0.882 119.254 120.200 -0.107 0.000 2.479 200 E HA 0.077 4.427 4.350 -0.001 0.000 0.193 200 E C 0.731 177.103 176.600 -0.380 0.000 1.049 200 E CA 0.718 57.049 56.400 -0.115 0.000 0.870 200 E CB 0.755 30.415 29.700 -0.067 0.000 0.944 200 E HN 0.584 nan 8.360 nan 0.000 0.492 201 G N 1.937 110.299 108.800 -0.731 0.000 2.221 201 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.265 201 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.265 201 G C 0.119 174.833 174.900 -0.311 0.000 1.041 201 G CA 0.559 45.121 45.100 -0.897 0.000 0.807 201 G HN 0.160 nan 8.290 nan 0.000 0.502 202 S N -0.042 115.543 115.700 -0.191 0.000 3.530 202 S HA 0.324 4.794 4.470 -0.001 0.000 0.279 202 S C 0.978 175.558 174.600 -0.034 0.000 1.280 202 S CA -0.100 58.053 58.200 -0.080 0.000 0.946 202 S CB 0.285 63.444 63.200 -0.070 0.000 1.501 202 S HN 0.494 nan 8.310 nan 0.000 0.498 203 Y N 3.433 123.670 120.300 -0.104 0.000 2.163 203 Y HA -0.189 4.361 4.550 -0.001 0.000 0.288 203 Y C 1.869 177.736 175.900 -0.055 0.000 1.136 203 Y CA 1.865 59.919 58.100 -0.076 0.000 1.147 203 Y CB -0.040 38.385 38.460 -0.058 0.000 0.987 203 Y HN 0.432 nan 8.280 nan 0.000 0.509 204 E N -0.563 119.718 120.200 0.135 0.000 2.077 204 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 204 E C 2.175 178.739 176.600 -0.059 0.000 0.989 204 E CA 2.135 58.570 56.400 0.058 0.000 0.800 204 E CB -0.501 29.253 29.700 0.090 0.000 0.746 204 E HN 0.443 nan 8.360 nan 0.000 0.452 205 T N 0.196 114.715 114.554 -0.058 0.000 2.857 205 T HA -0.032 4.318 4.350 -0.001 0.000 0.266 205 T C 1.943 176.570 174.700 -0.121 0.000 1.048 205 T CA 1.016 63.070 62.100 -0.076 0.000 1.139 205 T CB -0.288 68.549 68.868 -0.052 0.000 0.874 205 T HN 0.266 nan 8.240 nan 0.000 0.455 206 A N 1.983 124.706 122.820 -0.161 0.000 1.908 206 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 206 A C 2.226 179.670 177.584 -0.233 0.000 1.181 206 A CA 1.995 53.917 52.037 -0.193 0.000 0.627 206 A CB -0.574 18.296 19.000 -0.216 0.000 0.818 206 A HN 0.490 nan 8.150 nan 0.000 0.445 207 K N -0.245 119.959 120.400 -0.327 0.000 2.032 207 K HA -0.123 4.197 4.320 -0.001 0.000 0.209 207 K C 1.818 178.327 176.600 -0.152 0.000 1.048 207 K CA 1.768 57.879 56.287 -0.294 0.000 0.927 207 K CB -0.350 31.947 32.500 -0.338 0.000 0.712 207 K HN 0.211 nan 8.250 nan 0.000 0.441 208 V N 1.796 121.650 119.914 -0.100 0.000 2.287 208 V HA -0.275 3.845 4.120 -0.001 0.000 0.248 208 V C 2.363 178.467 176.094 0.016 0.000 1.053 208 V CA 1.779 64.070 62.300 -0.015 0.000 1.027 208 V CB -0.361 31.444 31.823 -0.031 0.000 0.646 208 V HN 0.336 nan 8.190 nan 0.000 0.447 209 L N -1.013 120.170 121.223 -0.066 0.000 2.093 209 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 209 L C 2.336 179.182 176.870 -0.041 0.000 1.085 209 L CA 1.341 56.147 54.840 -0.057 0.000 0.755 209 L CB -0.426 41.581 42.059 -0.087 0.000 0.904 209 L HN 0.295 nan 8.230 nan 0.000 0.435 210 L N -0.706 120.453 121.223 -0.106 0.000 2.093 210 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 210 L C 2.003 178.685 176.870 -0.313 0.000 1.085 210 L CA 0.861 55.599 54.840 -0.171 0.000 0.755 210 L CB -0.569 41.383 42.059 -0.178 0.000 0.904 210 L HN 0.233 nan 8.230 nan 0.000 0.435 211 D N -0.909 119.346 120.400 -0.242 0.000 2.263 211 D HA -0.153 4.487 4.640 -0.001 0.000 0.208 211 D C 1.555 177.652 176.300 -0.339 0.000 0.971 211 D CA 1.170 54.976 54.000 -0.324 0.000 0.867 211 D CB -0.119 40.593 40.800 -0.147 0.000 0.929 211 D HN 0.377 nan 8.370 nan 0.000 0.492 212 H N -1.113 117.854 119.070 -0.172 0.000 2.536 212 H HA 0.162 4.718 4.556 -0.001 0.000 0.276 212 H C -0.154 175.274 175.328 0.167 0.000 1.019 212 H CA -0.215 55.848 56.048 0.026 0.000 1.159 212 H CB -0.601 29.175 29.762 0.023 0.000 1.373 212 H HN -0.065 nan 8.280 nan 0.000 0.584 213 F N -1.221 118.757 119.950 0.047 0.000 3.091 213 F HA -0.270 4.257 4.527 -0.000 0.000 0.288 213 F C 0.972 176.791 175.800 0.031 0.000 0.907 213 F CA 0.079 58.093 58.000 0.024 0.000 1.028 213 F CB -2.200 36.804 39.000 0.005 0.000 1.022 213 F HN 0.239 nan 8.300 nan 0.000 0.665 214 A N 0.558 123.445 122.820 0.111 0.000 2.531 214 A HA 0.256 4.575 4.320 -0.001 0.000 0.236 214 A C 0.766 178.389 177.584 0.064 0.000 1.062 214 A CA 0.031 52.110 52.037 0.069 0.000 0.760 214 A CB 0.165 19.174 19.000 0.014 0.000 0.995 214 A HN 0.388 nan 8.150 nan 0.000 0.501 215 N N 1.139 119.876 118.700 0.062 0.000 2.416 215 N HA 0.004 4.743 4.740 -0.001 0.000 0.265 215 N C 1.253 176.792 175.510 0.049 0.000 1.195 215 N CA -0.080 53.006 53.050 0.060 0.000 0.943 215 N CB 0.490 39.009 38.487 0.053 0.000 1.115 215 N HN 0.672 nan 8.380 nan 0.000 0.481 216 R N 1.994 122.521 120.500 0.045 0.000 2.313 216 R HA 0.091 4.430 4.340 -0.001 0.000 0.199 216 R C -0.532 175.801 176.300 0.055 0.000 0.958 216 R CA 0.599 56.723 56.100 0.041 0.000 1.047 216 R CB 0.253 30.567 30.300 0.023 0.000 0.955 216 R HN 0.280 nan 8.270 nan 0.000 0.481 217 D N 1.012 121.444 120.400 0.053 0.000 2.349 217 D HA 0.163 4.802 4.640 -0.001 0.000 0.214 217 D C 0.321 176.654 176.300 0.054 0.000 1.063 217 D CA 0.088 54.119 54.000 0.052 0.000 0.847 217 D CB 0.362 41.187 40.800 0.041 0.000 0.933 217 D HN 0.249 nan 8.370 nan 0.000 0.513 218 I N 2.289 122.894 120.570 0.059 0.000 2.436 218 I HA 0.008 4.178 4.170 -0.001 0.000 0.289 218 I C 1.027 177.181 176.117 0.062 0.000 1.083 218 I CA -0.007 61.322 61.300 0.049 0.000 1.372 218 I CB 0.614 38.639 38.000 0.042 0.000 1.408 218 I HN -0.145 nan 8.210 nan 0.000 0.516 219 T N 1.388 115.961 114.554 0.032 0.000 2.902 219 T HA 0.328 4.678 4.350 -0.001 0.000 0.280 219 T C -0.102 174.536 174.700 -0.102 0.000 0.992 219 T CA -1.055 61.055 62.100 0.017 0.000 1.015 219 T CB 1.678 70.559 68.868 0.023 0.000 1.044 219 T HN 0.578 nan 8.240 nan 0.000 0.520 220 D N -0.187 120.063 120.400 -0.250 0.000 2.440 220 D HA 0.011 4.651 4.640 -0.001 0.000 0.269 220 D C 1.472 177.729 176.300 -0.071 0.000 1.249 220 D CA -0.342 53.455 54.000 -0.338 0.000 1.055 220 D CB -0.055 40.295 40.800 -0.751 0.000 1.104 220 D HN 0.798 nan 8.370 nan 0.000 0.561 221 H N -1.019 117.929 119.070 -0.205 0.000 2.489 221 H HA -0.048 4.507 4.556 -0.000 0.000 0.293 221 H C 1.018 176.299 175.328 -0.078 0.000 1.066 221 H CA 0.792 56.770 56.048 -0.116 0.000 1.305 221 H CB -0.352 29.350 29.762 -0.101 0.000 1.386 221 H HN 0.197 nan 8.280 nan 0.000 0.551 222 M N 1.006 120.368 119.600 -0.397 0.000 2.453 222 M HA 0.083 4.563 4.480 -0.001 0.000 0.239 222 M C -0.236 175.993 176.300 -0.117 0.000 1.151 222 M CA 0.082 55.197 55.300 -0.308 0.000 0.989 222 M CB -0.249 32.157 32.600 -0.323 0.000 1.548 222 M HN 0.089 nan 8.290 nan 0.000 0.479 223 D N 1.022 121.377 120.400 -0.074 0.000 2.945 223 D HA -0.181 4.459 4.640 -0.001 0.000 0.225 223 D C 0.005 176.320 176.300 0.024 0.000 1.158 223 D CA 0.653 54.640 54.000 -0.021 0.000 0.805 223 D CB -1.085 39.704 40.800 -0.019 0.000 1.098 223 D HN 0.414 nan 8.370 nan 0.000 0.426 224 R N -0.021 120.516 120.500 0.062 0.000 2.297 224 R HA 0.578 4.917 4.340 -0.001 0.000 0.308 224 R C 0.752 177.222 176.300 0.283 0.000 1.029 224 R CA -0.636 55.570 56.100 0.177 0.000 0.929 224 R CB 1.247 31.718 30.300 0.284 0.000 1.046 224 R HN 0.047 nan 8.270 nan 0.000 0.461 225 L N 4.469 125.821 121.223 0.216 0.000 2.439 225 L HA 0.192 4.531 4.340 -0.001 0.000 0.261 225 L C -1.341 175.660 176.870 0.219 0.000 1.153 225 L CA -1.837 53.127 54.840 0.208 0.000 0.808 225 L CB 0.783 42.905 42.059 0.105 0.000 1.126 225 L HN 0.365 nan 8.230 nan 0.000 0.460 226 P HA -0.197 nan 4.420 nan 0.000 0.216 226 P C 1.419 178.659 177.300 -0.100 0.000 1.150 226 P CA 1.284 64.333 63.100 -0.084 0.000 0.843 226 P CB 0.036 31.725 31.700 -0.018 0.000 0.787 227 R N -0.172 120.319 120.500 -0.015 0.000 2.081 227 R HA -0.160 4.180 4.340 -0.001 0.000 0.235 227 R C 1.669 177.962 176.300 -0.011 0.000 1.131 227 R CA 1.859 57.954 56.100 -0.010 0.000 0.960 227 R CB -0.638 29.670 30.300 0.014 0.000 0.856 227 R HN 0.111 nan 8.270 nan 0.000 0.436 228 D N 0.476 120.882 120.400 0.010 0.000 2.097 228 D HA -0.182 4.458 4.640 -0.001 0.000 0.195 228 D C 1.800 178.090 176.300 -0.017 0.000 0.989 228 D CA 1.099 55.110 54.000 0.019 0.000 0.827 228 D CB -0.215 40.624 40.800 0.065 0.000 0.966 228 D HN 0.224 nan 8.370 nan 0.000 0.456 229 I N 0.961 121.486 120.570 -0.074 0.000 2.394 229 I HA -0.142 4.028 4.170 -0.001 0.000 0.251 229 I C 2.098 178.136 176.117 -0.132 0.000 1.136 229 I CA 0.707 61.919 61.300 -0.146 0.000 1.425 229 I CB -0.282 37.463 38.000 -0.425 0.000 1.079 229 I HN -0.093 nan 8.210 nan 0.000 0.425 230 A N -0.370 122.381 122.820 -0.115 0.000 1.902 230 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 230 A C 2.213 179.753 177.584 -0.073 0.000 1.181 230 A CA 1.463 53.482 52.037 -0.031 0.000 0.623 230 A CB -0.592 18.405 19.000 -0.004 0.000 0.818 230 A HN 0.495 nan 8.150 nan 0.000 0.443 231 Q N -0.564 119.207 119.800 -0.048 0.000 2.061 231 Q HA -0.229 4.111 4.340 -0.001 0.000 0.204 231 Q C 2.045 178.003 176.000 -0.069 0.000 0.984 231 Q CA 1.832 57.614 55.803 -0.035 0.000 0.846 231 Q CB -0.442 28.298 28.738 0.003 0.000 0.902 231 Q HN 0.887 nan 8.270 nan 0.000 0.421 232 E N 0.549 120.709 120.200 -0.065 0.000 2.118 232 E HA -0.166 4.184 4.350 -0.001 0.000 0.195 232 E C 1.462 177.986 176.600 -0.127 0.000 0.992 232 E CA 0.774 57.133 56.400 -0.068 0.000 0.804 232 E CB 0.178 29.856 29.700 -0.037 0.000 0.741 232 E HN 0.181 nan 8.360 nan 0.000 0.458 233 R N -0.674 119.704 120.500 -0.204 0.000 2.317 233 R HA 0.172 4.512 4.340 -0.001 0.000 0.208 233 R C 0.438 176.384 176.300 -0.589 0.000 0.914 233 R CA 0.269 56.152 56.100 -0.361 0.000 1.060 233 R CB 0.111 30.184 30.300 -0.379 0.000 1.015 233 R HN 0.228 nan 8.270 nan 0.000 0.498 234 M N 0.837 120.168 119.600 -0.448 0.000 2.653 234 M HA -0.179 4.301 4.480 -0.001 0.000 0.203 234 M C -0.875 174.973 176.300 -0.752 0.000 0.502 234 M CA 0.767 55.711 55.300 -0.593 0.000 0.601 234 M CB -1.306 31.045 32.600 -0.414 0.000 2.228 234 M HN 0.210 nan 8.290 nan 0.000 0.711 235 H N 0.250 119.125 119.070 -0.325 0.000 2.982 235 H HA 0.201 4.757 4.556 -0.001 0.000 0.261 235 H C 1.240 176.479 175.328 -0.148 0.000 1.603 235 H CA -0.099 55.823 56.048 -0.210 0.000 1.398 235 H CB 0.015 29.715 29.762 -0.104 0.000 1.693 235 H HN 0.342 nan 8.280 nan 0.000 0.535 236 H N 1.562 120.689 119.070 0.095 0.000 2.387 236 H HA -0.123 4.433 4.556 -0.001 0.000 0.299 236 H C 1.429 176.804 175.328 0.078 0.000 1.090 236 H CA 1.367 57.450 56.048 0.058 0.000 1.332 236 H CB 0.219 29.997 29.762 0.027 0.000 1.386 236 H HN 0.620 nan 8.280 nan 0.000 0.516 237 D N 1.148 121.664 120.400 0.194 0.000 2.123 237 D HA -0.152 4.488 4.640 -0.001 0.000 0.196 237 D C 2.057 178.536 176.300 0.299 0.000 0.992 237 D CA 0.682 54.791 54.000 0.181 0.000 0.833 237 D CB -0.618 40.208 40.800 0.044 0.000 0.954 237 D HN 0.237 nan 8.370 nan 0.000 0.455 238 I N 0.812 121.523 120.570 0.236 0.000 2.226 238 I HA -0.180 3.990 4.170 -0.001 0.000 0.245 238 I C 2.636 178.803 176.117 0.083 0.000 1.100 238 I CA 0.568 61.945 61.300 0.128 0.000 1.374 238 I CB -0.878 37.151 38.000 0.049 0.000 1.057 238 I HN -0.006 nan 8.210 nan 0.000 0.413 239 V N 1.054 121.027 119.914 0.100 0.000 2.295 239 V HA -0.273 3.847 4.120 -0.001 0.000 0.246 239 V C 2.776 178.916 176.094 0.077 0.000 1.049 239 V CA 1.967 64.313 62.300 0.078 0.000 1.024 239 V CB -0.855 31.029 31.823 0.101 0.000 0.648 239 V HN 0.391 nan 8.190 nan 0.000 0.447 240 R N -0.208 120.356 120.500 0.106 0.000 2.080 240 R HA -0.223 4.117 4.340 -0.001 0.000 0.236 240 R C 2.337 178.688 176.300 0.085 0.000 1.137 240 R CA 2.163 58.319 56.100 0.094 0.000 0.943 240 R CB -0.504 29.862 30.300 0.111 0.000 0.846 240 R HN 0.429 nan 8.270 nan 0.000 0.431 241 L N 1.192 122.485 121.223 0.116 0.000 2.013 241 L HA -0.191 4.149 4.340 -0.001 0.000 0.212 241 L C 2.083 178.941 176.870 -0.019 0.000 1.073 241 L CA 1.789 56.652 54.840 0.038 0.000 0.753 241 L CB -0.488 41.527 42.059 -0.073 0.000 0.890 241 L HN 0.284 nan 8.230 nan 0.000 0.432 242 L N -0.833 120.382 121.223 -0.014 0.000 2.093 242 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 242 L C 0.962 177.830 176.870 -0.004 0.000 1.085 242 L CA 0.380 55.208 54.840 -0.021 0.000 0.755 242 L CB -0.674 41.377 42.059 -0.014 0.000 0.904 242 L HN 0.296 nan 8.230 nan 0.000 0.435 243 D N 0.000 120.408 120.400 0.013 0.000 6.856 243 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 243 D CA 0.000 54.009 54.000 0.015 0.000 0.868 243 D CB 0.000 40.814 40.800 0.023 0.000 0.688 243 D HN 0.000 nan 8.370 nan 0.000 0.683