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 1oy3_1_D DATA FIRST_RESID 50 DATA SEQUENCE VFGYVTEDGD TALHLAVIHQ HEPFLDFLLG FSAGHEYLDL QNDLGQTALH DATA SEQUENCE LAAILGEAST VEKLYAAGAG VLVAERGGHT ALHLACRVRA HTCACVLLQP DATA SEQUENCE RPSHPRDAXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXDEDWRLQ DATA SEQUENCE LEAENYDGHT PLHVAVIHKD AEMVRLLRDA GADLNKPEPT CGRTPLHLAV DATA SEQUENCE EAQAASVLEL LLKAGADPTA RMYGGRTPLG SALLRPNPIL ARLLRAHGAP DATA SEQUENCE EPEDG 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 50 V HA 0.000 nan 4.120 nan 0.000 0.244 50 V C 0.000 176.057 176.094 -0.061 0.000 1.182 50 V CA 0.000 62.195 62.300 -0.176 0.000 1.235 50 V CB 0.000 31.711 31.823 -0.186 0.000 1.184 51 F N 5.031 124.796 119.950 -0.308 0.000 2.595 51 F HA 0.504 4.992 4.527 -0.065 0.000 0.359 51 F C 1.193 176.935 175.800 -0.096 0.000 1.147 51 F CA 1.134 59.029 58.000 -0.174 0.000 1.341 51 F CB 1.388 40.295 39.000 -0.154 0.000 1.104 51 F HN 0.731 nan 8.300 nan 0.000 0.603 52 G N 4.450 113.164 108.800 -0.143 0.000 5.021 52 G HA2 0.008 3.928 3.960 -0.066 0.000 0.254 52 G HA3 0.008 3.928 3.960 -0.066 0.000 0.254 52 G C -1.241 173.504 174.900 -0.259 0.000 0.932 52 G CA -0.272 44.740 45.100 -0.147 0.000 0.743 52 G HN 0.661 nan 8.290 nan 0.000 0.441 53 Y N 1.733 121.555 120.300 -0.795 0.000 2.397 53 Y HA 0.465 4.976 4.550 -0.065 0.000 0.335 53 Y C -1.425 174.338 175.900 -0.228 0.000 1.213 53 Y CA -0.338 57.478 58.100 -0.474 0.000 1.391 53 Y CB 1.827 39.940 38.460 -0.579 0.000 1.293 53 Y HN 0.130 nan 8.280 nan 0.000 0.557 54 V N 2.055 121.233 119.914 -1.227 0.000 2.851 54 V HA 0.303 nan 4.120 nan 0.000 0.307 54 V C -0.038 175.482 176.094 -0.956 0.000 1.129 54 V CA -0.681 61.075 62.300 -0.906 0.000 0.932 54 V CB 1.740 33.324 31.823 -0.398 0.000 1.024 54 V HN 0.680 7.768 8.190 -1.836 0.000 0.426 55 T N 2.158 116.355 114.554 -0.595 0.000 2.732 55 T HA 0.284 4.594 4.350 -0.066 0.000 0.287 55 T C 1.129 175.737 174.700 -0.154 0.000 0.993 55 T CA 0.381 62.340 62.100 -0.235 0.000 0.966 55 T CB 0.438 69.287 68.868 -0.031 0.000 1.047 55 T HN 0.911 nan 8.240 nan 0.000 0.527 56 E N 0.081 120.245 120.200 -0.060 0.000 2.338 56 E HA -0.074 4.236 4.350 -0.066 0.000 0.197 56 E C 0.710 177.274 176.600 -0.060 0.000 1.007 56 E CA 0.697 57.069 56.400 -0.048 0.000 0.849 56 E CB 0.115 29.808 29.700 -0.013 0.000 0.774 56 E HN 0.517 nan 8.360 nan 0.000 0.506 57 D N -0.430 119.928 120.400 -0.071 0.000 2.349 57 D HA 0.069 4.670 4.640 -0.066 0.000 0.214 57 D C 1.174 177.394 176.300 -0.134 0.000 1.063 57 D CA 0.588 54.540 54.000 -0.080 0.000 0.847 57 D CB 0.928 41.693 40.800 -0.058 0.000 0.933 57 D HN 0.276 nan 8.370 nan 0.000 0.513 58 G N 1.469 110.169 108.800 -0.166 0.000 2.159 58 G HA2 -0.226 3.694 3.960 -0.066 0.000 0.256 58 G HA3 -0.226 3.694 3.960 -0.066 0.000 0.256 58 G C -0.259 174.436 174.900 -0.342 0.000 0.977 58 G CA -0.243 44.727 45.100 -0.217 0.000 0.652 58 G HN 0.208 nan 8.290 nan 0.000 0.531 59 D N 1.731 121.936 120.400 -0.324 0.000 2.317 59 D HA 0.446 5.047 4.640 -0.066 0.000 0.252 59 D C 1.399 177.629 176.300 -0.116 0.000 1.174 59 D CA 0.873 54.653 54.000 -0.367 0.000 0.866 59 D CB 1.244 41.975 40.800 -0.114 0.000 1.127 59 D HN 0.488 nan 8.370 nan 0.000 0.467 60 T N -1.228 113.380 114.554 0.090 0.000 2.771 60 T HA 0.387 4.698 4.350 -0.066 0.000 0.290 60 T C 1.510 176.397 174.700 0.312 0.000 1.005 60 T CA -0.259 61.925 62.100 0.139 0.000 0.944 60 T CB 0.952 69.873 68.868 0.087 0.000 1.147 60 T HN 0.216 nan 8.240 nan 0.000 0.534 61 A N -0.190 122.873 122.820 0.404 0.000 1.972 61 A HA 0.064 4.344 4.320 -0.066 0.000 0.219 61 A C 2.416 180.231 177.584 0.385 0.000 1.169 61 A CA 1.141 53.492 52.037 0.524 0.000 0.635 61 A CB -1.134 18.296 19.000 0.716 0.000 0.810 61 A HN 0.796 nan 8.150 nan 0.000 0.446 62 L N -1.578 119.779 121.223 0.224 0.000 1.988 62 L HA -0.206 4.094 4.340 -0.066 0.000 0.207 62 L C 2.619 179.524 176.870 0.057 0.000 1.071 62 L CA 2.032 56.901 54.840 0.048 0.000 0.744 62 L CB -0.733 41.188 42.059 -0.230 0.000 0.893 62 L HN 0.522 nan 8.230 nan 0.000 0.433 63 H N -0.358 118.743 119.070 0.051 0.000 2.357 63 H HA -0.223 4.292 4.556 -0.068 0.000 0.296 63 H C 2.174 177.587 175.328 0.142 0.000 1.108 63 H CA 1.761 57.851 56.048 0.070 0.000 1.273 63 H CB -0.268 29.520 29.762 0.042 0.000 1.367 63 H HN 0.235 nan 8.280 nan 0.000 0.498 64 L N -0.372 121.061 121.223 0.350 0.000 2.217 64 L HA -0.073 4.227 4.340 -0.066 0.000 0.211 64 L C 2.659 179.788 176.870 0.433 0.000 1.107 64 L CA 0.609 55.692 54.840 0.405 0.000 0.783 64 L CB -0.428 41.888 42.059 0.429 0.000 0.919 64 L HN 0.351 nan 8.230 nan 0.000 0.442 65 A N 0.253 123.291 122.820 0.364 0.000 1.930 65 A HA -0.148 4.133 4.320 -0.066 0.000 0.217 65 A C 2.352 180.109 177.584 0.288 0.000 1.175 65 A CA 1.855 54.114 52.037 0.370 0.000 0.627 65 A CB -0.716 18.460 19.000 0.293 0.000 0.815 65 A HN 0.305 nan 8.150 nan 0.000 0.443 66 V N -2.021 118.011 119.914 0.198 0.000 2.488 66 V HA -0.085 3.995 4.120 -0.066 0.000 0.246 66 V C 2.162 178.330 176.094 0.122 0.000 1.046 66 V CA 1.597 63.979 62.300 0.136 0.000 1.053 66 V CB -0.778 31.090 31.823 0.075 0.000 0.679 66 V HN 0.430 nan 8.190 nan 0.000 0.458 67 I N 0.794 121.439 120.570 0.125 0.000 2.208 67 I HA -0.247 3.883 4.170 -0.066 0.000 0.245 67 I C 2.410 178.487 176.117 -0.066 0.000 1.097 67 I CA 2.288 63.599 61.300 0.018 0.000 1.363 67 I CB -0.545 37.448 38.000 -0.012 0.000 1.051 67 I HN 0.386 nan 8.210 nan 0.000 0.413 68 H N 0.507 119.660 119.070 0.138 0.000 2.539 68 H HA 0.111 4.628 4.556 -0.065 0.000 0.267 68 H C 0.088 175.507 175.328 0.152 0.000 0.982 68 H CA -0.048 56.086 56.048 0.142 0.000 1.146 68 H CB 0.013 29.874 29.762 0.164 0.000 1.382 68 H HN 0.213 nan 8.280 nan 0.000 0.577 69 Q N 0.204 120.128 119.800 0.207 0.000 2.439 69 Q HA -0.289 4.011 4.340 -0.066 0.000 0.325 69 Q C -0.717 175.395 176.000 0.185 0.000 1.372 69 Q CA 0.462 56.358 55.803 0.155 0.000 0.909 69 Q CB -1.886 26.905 28.738 0.089 0.000 1.167 69 Q HN 0.690 nan 8.270 nan 0.000 0.418 70 H N 0.255 119.431 119.070 0.178 0.000 2.628 70 H HA 0.132 4.648 4.556 -0.067 0.000 0.250 70 H C 0.937 176.371 175.328 0.176 0.000 1.442 70 H CA -0.548 55.608 56.048 0.179 0.000 1.282 70 H CB 0.590 30.486 29.762 0.224 0.000 1.487 70 H HN 0.178 nan 8.280 nan 0.000 0.544 71 E N 3.124 123.398 120.200 0.123 0.000 2.070 71 E HA -0.165 4.145 4.350 -0.066 0.000 0.197 71 E C -0.805 175.913 176.600 0.196 0.000 1.004 71 E CA 1.259 57.734 56.400 0.126 0.000 0.805 71 E CB -1.216 28.516 29.700 0.054 0.000 0.744 71 E HN 0.639 nan 8.360 nan 0.000 0.451 72 P HA -0.159 nan 4.420 nan 0.000 0.214 72 P C 1.473 179.040 177.300 0.444 0.000 1.163 72 P CA 1.048 64.317 63.100 0.282 0.000 0.889 72 P CB -0.203 31.635 31.700 0.230 0.000 0.790 73 F N -0.071 120.173 119.950 0.489 0.000 2.186 73 F HA -0.096 4.391 4.527 -0.067 0.000 0.299 73 F C 1.966 177.942 175.800 0.293 0.000 1.090 73 F CA 0.766 58.917 58.000 0.252 0.000 1.307 73 F CB -1.149 37.809 39.000 -0.071 0.000 1.019 73 F HN -0.240 nan 8.300 nan 0.000 0.489 74 L N 0.731 122.111 121.223 0.261 0.000 1.989 74 L HA -0.243 4.057 4.340 -0.066 0.000 0.211 74 L C 1.971 178.867 176.870 0.044 0.000 1.071 74 L CA 2.243 57.144 54.840 0.103 0.000 0.749 74 L CB -1.329 40.811 42.059 0.134 0.000 0.890 74 L HN 0.015 nan 8.230 nan 0.000 0.431 75 D N -0.845 119.612 120.400 0.095 0.000 2.133 75 D HA -0.261 4.339 4.640 -0.066 0.000 0.195 75 D C 1.986 178.295 176.300 0.015 0.000 0.997 75 D CA 1.733 55.763 54.000 0.051 0.000 0.840 75 D CB -0.445 40.401 40.800 0.078 0.000 0.947 75 D HN 0.440 nan 8.370 nan 0.000 0.452 76 F N 1.151 121.049 119.950 -0.087 0.000 2.046 76 F HA -0.211 4.276 4.527 -0.066 0.000 0.297 76 F C 1.995 177.675 175.800 -0.201 0.000 1.123 76 F CA 1.105 59.023 58.000 -0.137 0.000 1.199 76 F CB -0.587 38.386 39.000 -0.044 0.000 0.972 76 F HN -0.134 nan 8.300 nan 0.000 0.474 77 L N 0.111 121.149 121.223 -0.308 0.000 1.978 77 L HA -0.268 4.032 4.340 -0.066 0.000 0.218 77 L C 2.383 179.156 176.870 -0.161 0.000 1.075 77 L CA 1.521 56.206 54.840 -0.258 0.000 0.767 77 L CB -1.616 40.357 42.059 -0.143 0.000 0.890 77 L HN 0.185 nan 8.230 nan 0.000 0.434 78 L N -0.066 121.087 121.223 -0.117 0.000 2.261 78 L HA -0.135 4.165 4.340 -0.066 0.000 0.216 78 L C 2.449 179.205 176.870 -0.191 0.000 1.114 78 L CA 1.812 56.602 54.840 -0.083 0.000 0.777 78 L CB -1.680 40.348 42.059 -0.051 0.000 0.910 78 L HN 0.362 nan 8.230 nan 0.000 0.440 79 G N -1.661 106.901 108.800 -0.396 0.000 2.485 79 G HA2 -0.286 3.634 3.960 -0.066 0.000 0.221 79 G HA3 -0.286 3.634 3.960 -0.066 0.000 0.221 79 G C 1.262 175.729 174.900 -0.722 0.000 1.115 79 G CA 1.084 45.808 45.100 -0.628 0.000 0.751 79 G HN 0.385 nan 8.290 nan 0.000 0.567 80 F N 0.189 120.008 119.950 -0.217 0.000 2.532 80 F HA 0.209 4.696 4.527 -0.067 0.000 0.278 80 F C 2.807 178.542 175.800 -0.109 0.000 0.975 80 F CA 0.565 58.449 58.000 -0.193 0.000 1.292 80 F CB -0.653 38.176 39.000 -0.285 0.000 1.112 80 F HN -0.024 nan 8.300 nan 0.000 0.703 81 S N 0.876 116.652 115.700 0.127 0.000 2.389 81 S HA -0.218 4.213 4.470 -0.066 0.000 0.231 81 S C 1.369 176.077 174.600 0.179 0.000 1.052 81 S CA 0.847 59.164 58.200 0.194 0.000 1.053 81 S CB -1.118 62.251 63.200 0.282 0.000 0.886 81 S HN 0.353 nan 8.310 nan 0.000 0.456 82 A N 0.764 123.642 122.820 0.096 0.000 2.592 82 A HA 0.346 4.626 4.320 -0.066 0.000 0.250 82 A C 1.620 179.285 177.584 0.136 0.000 1.017 82 A CA 0.863 52.948 52.037 0.079 0.000 0.794 82 A CB -1.032 17.981 19.000 0.023 0.000 0.917 82 A HN 1.296 nan 8.150 nan 0.000 0.515 83 G N 3.829 112.686 108.800 0.095 0.000 2.253 83 G HA2 -0.239 3.682 3.960 -0.066 0.000 0.251 83 G HA3 -0.239 3.682 3.960 -0.066 0.000 0.251 83 G C -0.548 174.348 174.900 -0.007 0.000 0.998 83 G CA -0.376 44.753 45.100 0.048 0.000 0.621 83 G HN 0.607 nan 8.290 nan 0.000 0.524 84 H N -0.025 119.086 119.070 0.068 0.000 2.597 84 H HA 0.097 nan 4.556 nan 0.000 0.370 84 H C 0.445 175.832 175.328 0.099 0.000 1.281 84 H CA 0.059 56.160 56.048 0.089 0.000 1.422 84 H CB 0.594 30.409 29.762 0.089 0.000 1.524 84 H HN -0.025 8.327 8.280 0.120 0.000 0.607 85 E N 1.120 121.431 120.200 0.185 0.000 2.435 85 E HA -0.135 4.175 4.350 -0.066 0.000 0.195 85 E C 1.329 178.034 176.600 0.175 0.000 1.029 85 E CA 0.268 56.747 56.400 0.130 0.000 0.865 85 E CB 0.000 29.763 29.700 0.104 0.000 0.833 85 E HN 0.529 nan 8.360 nan 0.000 0.510 86 Y N 1.631 121.993 120.300 0.102 0.000 2.256 86 Y HA -0.212 4.300 4.550 -0.063 0.000 0.288 86 Y C 1.784 177.717 175.900 0.054 0.000 1.155 86 Y CA 1.223 59.370 58.100 0.080 0.000 1.203 86 Y CB -0.115 38.397 38.460 0.087 0.000 0.980 86 Y HN -0.010 nan 8.280 nan 0.000 0.530 87 L N -0.341 120.917 121.223 0.058 0.000 2.083 87 L HA -0.222 4.078 4.340 -0.066 0.000 0.209 87 L C 1.413 178.218 176.870 -0.108 0.000 1.083 87 L CA 1.617 56.420 54.840 -0.062 0.000 0.752 87 L CB -0.439 41.631 42.059 0.018 0.000 0.899 87 L HN 0.162 nan 8.230 nan 0.000 0.433 88 D N -0.001 120.377 120.400 -0.037 0.000 2.328 88 D HA 0.128 4.728 4.640 -0.066 0.000 0.226 88 D C 0.706 177.010 176.300 0.007 0.000 1.066 88 D CA 0.149 54.137 54.000 -0.021 0.000 0.861 88 D CB 0.124 40.931 40.800 0.011 0.000 0.912 88 D HN 0.226 nan 8.370 nan 0.000 0.521 89 L N 1.367 122.580 121.223 -0.017 0.000 2.540 89 L HA -0.020 4.280 4.340 -0.066 0.000 0.276 89 L C 0.645 177.611 176.870 0.160 0.000 1.212 89 L CA 0.508 55.377 54.840 0.048 0.000 0.893 89 L CB 0.266 42.331 42.059 0.009 0.000 1.138 89 L HN -0.224 nan 8.230 nan 0.000 0.491 90 Q N 2.790 122.669 119.800 0.131 0.000 2.307 90 Q HA 0.223 4.523 4.340 -0.066 0.000 0.262 90 Q C -0.215 175.790 176.000 0.009 0.000 0.961 90 Q CA -0.917 54.977 55.803 0.151 0.000 0.882 90 Q CB 1.614 30.418 28.738 0.111 0.000 1.264 90 Q HN 0.633 nan 8.270 nan 0.000 0.446 91 N N 1.113 119.739 118.700 -0.122 0.000 2.267 91 N HA -0.058 4.642 4.740 -0.066 0.000 0.266 91 N C -0.020 175.420 175.510 -0.117 0.000 1.295 91 N CA -0.060 52.825 53.050 -0.274 0.000 0.914 91 N CB 0.307 38.540 38.487 -0.423 0.000 1.083 91 N HN 0.359 nan 8.380 nan 0.000 0.507 92 D N -1.169 119.164 120.400 -0.111 0.000 2.371 92 D HA 0.021 4.622 4.640 -0.066 0.000 0.221 92 D C 0.960 177.235 176.300 -0.042 0.000 0.986 92 D CA 0.581 54.543 54.000 -0.064 0.000 0.899 92 D CB -0.161 40.603 40.800 -0.060 0.000 0.902 92 D HN 0.420 nan 8.370 nan 0.000 0.530 93 L N -0.954 120.242 121.223 -0.045 0.000 2.667 93 L HA 0.248 4.549 4.340 -0.066 0.000 0.232 93 L C 1.434 178.283 176.870 -0.036 0.000 1.138 93 L CA 0.076 54.897 54.840 -0.032 0.000 0.921 93 L CB 0.234 42.273 42.059 -0.033 0.000 1.180 93 L HN 0.065 nan 8.230 nan 0.000 0.487 94 G N 0.044 108.831 108.800 -0.022 0.000 2.162 94 G HA2 -0.291 3.629 3.960 -0.066 0.000 0.260 94 G HA3 -0.291 3.629 3.960 -0.066 0.000 0.260 94 G C 0.204 175.102 174.900 -0.004 0.000 0.976 94 G CA -0.047 45.050 45.100 -0.005 0.000 0.655 94 G HN 0.453 nan 8.290 nan 0.000 0.533 95 Q N 0.866 120.676 119.800 0.015 0.000 2.259 95 Q HA 0.557 4.857 4.340 -0.066 0.000 0.249 95 Q C 0.885 177.131 176.000 0.410 0.000 0.914 95 Q CA 0.314 56.195 55.803 0.130 0.000 0.904 95 Q CB 1.159 29.950 28.738 0.089 0.000 1.213 95 Q HN 0.519 nan 8.270 nan 0.000 0.428 96 T N -2.205 112.693 114.554 0.573 0.000 2.893 96 T HA 0.552 4.862 4.350 -0.066 0.000 0.279 96 T C 0.990 175.671 174.700 -0.031 0.000 0.991 96 T CA -0.274 61.947 62.100 0.202 0.000 0.950 96 T CB 1.007 69.878 68.868 0.005 0.000 1.223 96 T HN 0.570 nan 8.240 nan 0.000 0.585 97 A N -0.218 122.401 122.820 -0.336 0.000 1.969 97 A HA 0.092 4.373 4.320 -0.066 0.000 0.218 97 A C 2.274 179.791 177.584 -0.112 0.000 1.169 97 A CA 0.911 52.775 52.037 -0.289 0.000 0.635 97 A CB -1.105 17.705 19.000 -0.317 0.000 0.810 97 A HN 0.814 nan 8.150 nan 0.000 0.445 98 L N -1.151 119.992 121.223 -0.134 0.000 2.017 98 L HA -0.244 4.057 4.340 -0.066 0.000 0.208 98 L C 2.537 179.360 176.870 -0.079 0.000 1.073 98 L CA 2.249 57.011 54.840 -0.130 0.000 0.745 98 L CB -0.668 41.264 42.059 -0.211 0.000 0.894 98 L HN 0.592 nan 8.230 nan 0.000 0.432 99 H N -0.571 118.487 119.070 -0.020 0.000 2.319 99 H HA -0.239 4.280 4.556 -0.062 0.000 0.297 99 H C 2.318 177.644 175.328 -0.003 0.000 1.097 99 H CA 1.802 57.848 56.048 -0.003 0.000 1.285 99 H CB -0.059 29.717 29.762 0.023 0.000 1.368 99 H HN 0.279 nan 8.280 nan 0.000 0.495 100 L N -0.077 121.232 121.223 0.144 0.000 2.046 100 L HA -0.201 4.099 4.340 -0.066 0.000 0.208 100 L C 2.849 179.745 176.870 0.045 0.000 1.077 100 L CA 0.871 55.764 54.840 0.088 0.000 0.747 100 L CB -0.519 41.596 42.059 0.094 0.000 0.896 100 L HN 0.363 nan 8.230 nan 0.000 0.432 101 A N -0.016 122.818 122.820 0.024 0.000 1.933 101 A HA -0.162 4.118 4.320 -0.066 0.000 0.218 101 A C 2.530 180.112 177.584 -0.004 0.000 1.175 101 A CA 1.730 53.772 52.037 0.007 0.000 0.628 101 A CB -0.667 18.329 19.000 -0.007 0.000 0.814 101 A HN 0.411 nan 8.150 nan 0.000 0.444 102 A N -0.069 122.748 122.820 -0.005 0.000 1.902 102 A HA -0.070 4.210 4.320 -0.066 0.000 0.217 102 A C 2.110 179.681 177.584 -0.022 0.000 1.181 102 A CA 1.500 53.525 52.037 -0.020 0.000 0.623 102 A CB -0.594 18.401 19.000 -0.010 0.000 0.818 102 A HN 0.488 nan 8.150 nan 0.000 0.443 103 I N -0.287 120.281 120.570 -0.003 0.000 2.226 103 I HA -0.238 3.892 4.170 -0.066 0.000 0.245 103 I C 2.044 178.148 176.117 -0.022 0.000 1.100 103 I CA 1.067 62.356 61.300 -0.018 0.000 1.374 103 I CB -0.225 37.772 38.000 -0.005 0.000 1.057 103 I HN 0.265 nan 8.210 nan 0.000 0.413 104 L N 0.483 121.701 121.223 -0.009 0.000 2.465 104 L HA 0.044 4.344 4.340 -0.066 0.000 0.224 104 L C 1.491 178.351 176.870 -0.016 0.000 1.145 104 L CA 0.605 55.441 54.840 -0.008 0.000 0.834 104 L CB -0.754 41.308 42.059 0.005 0.000 0.944 104 L HN 0.520 nan 8.230 nan 0.000 0.451 105 G N 1.082 109.866 108.800 -0.027 0.000 2.221 105 G HA2 -0.283 3.637 3.960 -0.066 0.000 0.265 105 G HA3 -0.283 3.637 3.960 -0.066 0.000 0.265 105 G C -0.017 174.871 174.900 -0.021 0.000 1.041 105 G CA -0.027 45.051 45.100 -0.035 0.000 0.807 105 G HN 0.522 nan 8.290 nan 0.000 0.502 106 E N 0.044 120.236 120.200 -0.013 0.000 1.986 106 E HA 0.553 4.863 4.350 -0.066 0.000 0.264 106 E C 1.574 178.170 176.600 -0.006 0.000 1.023 106 E CA 0.028 56.426 56.400 -0.003 0.000 0.834 106 E CB 0.732 30.436 29.700 0.008 0.000 1.111 106 E HN 0.439 nan 8.360 nan 0.000 0.417 107 A N 2.540 125.355 122.820 -0.007 0.000 1.940 107 A HA -0.221 4.060 4.320 -0.066 0.000 0.219 107 A C 2.232 179.817 177.584 0.001 0.000 1.176 107 A CA 1.950 53.982 52.037 -0.008 0.000 0.631 107 A CB -0.204 18.792 19.000 -0.006 0.000 0.814 107 A HN 0.517 nan 8.150 nan 0.000 0.446 108 S N -1.143 114.560 115.700 0.005 0.000 2.368 108 S HA -0.119 4.311 4.470 -0.066 0.000 0.224 108 S C 2.019 176.628 174.600 0.016 0.000 1.029 108 S CA 2.052 60.258 58.200 0.010 0.000 0.988 108 S CB -0.528 62.678 63.200 0.010 0.000 0.838 108 S HN 0.612 nan 8.310 nan 0.000 0.462 109 T N 1.405 115.969 114.554 0.016 0.000 2.867 109 T HA 0.012 4.322 4.350 -0.066 0.000 0.268 109 T C 1.774 176.484 174.700 0.016 0.000 1.057 109 T CA 1.189 63.302 62.100 0.021 0.000 1.136 109 T CB -0.274 68.609 68.868 0.025 0.000 0.874 109 T HN 0.249 nan 8.240 nan 0.000 0.466 110 V N 1.392 121.310 119.914 0.006 0.000 2.427 110 V HA -0.128 3.952 4.120 -0.066 0.000 0.248 110 V C 2.512 178.633 176.094 0.045 0.000 1.051 110 V CA 1.661 63.959 62.300 -0.003 0.000 1.048 110 V CB -0.453 31.347 31.823 -0.038 0.000 0.666 110 V HN 0.551 nan 8.190 nan 0.000 0.456 111 E N 0.343 120.576 120.200 0.055 0.000 2.072 111 E HA -0.233 4.077 4.350 -0.066 0.000 0.191 111 E C 2.240 178.886 176.600 0.078 0.000 0.985 111 E CA 1.233 57.690 56.400 0.095 0.000 0.801 111 E CB -0.015 29.715 29.700 0.051 0.000 0.750 111 E HN 0.577 nan 8.360 nan 0.000 0.452 112 K N 0.323 120.749 120.400 0.043 0.000 2.009 112 K HA -0.153 4.127 4.320 -0.066 0.000 0.210 112 K C 2.333 178.954 176.600 0.034 0.000 1.049 112 K CA 1.519 57.822 56.287 0.026 0.000 0.929 112 K CB -0.227 32.285 32.500 0.020 0.000 0.714 112 K HN 0.200 nan 8.250 nan 0.000 0.440 113 L N -0.222 121.027 121.223 0.044 0.000 2.046 113 L HA -0.219 4.082 4.340 -0.066 0.000 0.208 113 L C 2.533 179.465 176.870 0.103 0.000 1.077 113 L CA 1.450 56.316 54.840 0.042 0.000 0.747 113 L CB -0.530 41.535 42.059 0.009 0.000 0.896 113 L HN 0.252 nan 8.230 nan 0.000 0.432 114 Y N 0.357 120.633 120.300 -0.039 0.000 2.200 114 Y HA -0.288 4.225 4.550 -0.062 0.000 0.290 114 Y C 2.593 178.476 175.900 -0.028 0.000 1.137 114 Y CA 0.901 58.979 58.100 -0.036 0.000 1.163 114 Y CB 0.049 38.483 38.460 -0.042 0.000 0.988 114 Y HN 0.157 nan 8.280 nan 0.000 0.518 115 A N 0.437 123.245 122.820 -0.019 0.000 1.933 115 A HA -0.177 4.104 4.320 -0.066 0.000 0.218 115 A C 2.203 179.741 177.584 -0.076 0.000 1.175 115 A CA 1.599 53.567 52.037 -0.116 0.000 0.628 115 A CB -1.233 17.729 19.000 -0.064 0.000 0.814 115 A HN 0.564 nan 8.150 nan 0.000 0.444 116 A N -0.759 122.048 122.820 -0.021 0.000 2.209 116 A HA -0.091 4.189 4.320 -0.066 0.000 0.212 116 A C 0.868 178.454 177.584 0.003 0.000 1.158 116 A CA -0.085 51.947 52.037 -0.007 0.000 0.742 116 A CB -0.048 18.958 19.000 0.009 0.000 0.790 116 A HN 0.336 nan 8.150 nan 0.000 0.472 117 G N -1.817 106.983 108.800 0.001 0.000 2.138 117 G HA2 -0.134 3.787 3.960 -0.066 0.000 0.193 117 G HA3 -0.134 3.787 3.960 -0.066 0.000 0.193 117 G C -0.469 174.463 174.900 0.052 0.000 0.998 117 G CA -1.033 44.076 45.100 0.015 0.000 0.668 117 G HN -0.197 nan 8.290 nan 0.000 0.516 118 A N 0.402 123.267 122.820 0.074 0.000 2.511 118 A HA 0.628 4.909 4.320 -0.066 0.000 0.242 118 A C 1.295 178.920 177.584 0.068 0.000 1.069 118 A CA 0.887 52.953 52.037 0.048 0.000 0.763 118 A CB 0.366 19.377 19.000 0.019 0.000 1.001 118 A HN 1.868 nan 8.150 nan 0.000 0.498 119 G N 0.473 109.287 108.800 0.023 0.000 2.313 119 G HA2 0.338 4.259 3.960 -0.066 0.000 0.250 119 G HA3 0.338 4.259 3.960 -0.066 0.000 0.250 119 G C 0.586 175.478 174.900 -0.014 0.000 1.281 119 G CA 0.134 45.248 45.100 0.024 0.000 0.917 119 G HN 1.134 nan 8.290 nan 0.000 0.501 120 V N 3.488 123.413 119.914 0.018 0.000 3.650 120 V HA 0.195 4.275 4.120 -0.066 0.000 0.271 120 V C 1.867 177.952 176.094 -0.015 0.000 1.281 120 V CA 0.617 62.894 62.300 -0.038 0.000 1.120 120 V CB -0.297 31.505 31.823 -0.035 0.000 0.856 120 V HN 0.678 nan 8.190 nan 0.000 0.443 121 L N -0.541 120.694 121.223 0.019 0.000 2.590 121 L HA 0.264 4.564 4.340 -0.066 0.000 0.227 121 L C 0.723 177.631 176.870 0.063 0.000 1.099 121 L CA -0.072 54.796 54.840 0.047 0.000 0.872 121 L CB 0.625 42.714 42.059 0.050 0.000 1.088 121 L HN 0.036 nan 8.230 nan 0.000 0.479 122 V N 1.568 121.507 119.914 0.042 0.000 2.814 122 V HA 0.103 4.184 4.120 -0.066 0.000 0.307 122 V C 0.649 176.865 176.094 0.204 0.000 1.089 122 V CA 0.055 62.409 62.300 0.090 0.000 1.212 122 V CB 0.615 32.473 31.823 0.059 0.000 0.912 122 V HN 0.288 nan 8.190 nan 0.000 0.497 123 A N 3.835 126.763 122.820 0.181 0.000 2.350 123 A HA 0.790 5.070 4.320 -0.066 0.000 0.324 123 A C -0.106 177.479 177.584 0.001 0.000 1.118 123 A CA -0.817 51.281 52.037 0.101 0.000 0.783 123 A CB 1.215 20.159 19.000 -0.093 0.000 1.236 123 A HN 0.967 nan 8.150 nan 0.000 0.457 124 E N 1.484 121.542 120.200 -0.237 0.000 3.218 124 E HA 0.304 4.614 4.350 -0.066 0.000 0.265 124 E C 1.291 177.811 176.600 -0.135 0.000 1.393 124 E CA -0.063 56.178 56.400 -0.265 0.000 1.160 124 E CB 0.070 29.480 29.700 -0.482 0.000 1.272 124 E HN 0.632 nan 8.360 nan 0.000 0.720 125 R N -0.623 119.840 120.500 -0.063 0.000 2.133 125 R HA -0.124 4.176 4.340 -0.066 0.000 0.247 125 R C 1.617 177.948 176.300 0.051 0.000 1.151 125 R CA 1.801 57.917 56.100 0.028 0.000 0.971 125 R CB -1.050 29.264 30.300 0.023 0.000 0.866 125 R HN 0.544 nan 8.270 nan 0.000 0.447 126 G N -0.758 107.988 108.800 -0.091 0.000 3.141 126 G HA2 0.303 4.223 3.960 -0.066 0.000 0.218 126 G HA3 0.303 4.223 3.960 -0.066 0.000 0.218 126 G C 0.830 175.138 174.900 -0.987 0.000 1.170 126 G CA 0.042 44.983 45.100 -0.266 0.000 0.769 126 G HN 0.663 nan 8.290 nan 0.000 0.546 127 G N 0.060 108.120 108.800 -1.234 0.000 2.136 127 G HA2 -0.251 3.669 3.960 -0.066 0.000 0.242 127 G HA3 -0.251 3.669 3.960 -0.066 0.000 0.242 127 G C 0.137 174.481 174.900 -0.927 0.000 0.989 127 G CA -0.064 44.036 45.100 -1.667 0.000 0.682 127 G HN 0.610 nan 8.290 nan 0.000 0.522 128 H N 1.463 120.255 119.070 -0.464 0.000 2.620 128 H HA 0.426 4.910 4.556 -0.118 0.000 0.313 128 H C 1.251 176.591 175.328 0.021 0.000 1.075 128 H CA 0.688 56.562 56.048 -0.291 0.000 1.397 128 H CB 0.907 30.566 29.762 -0.172 0.000 1.446 128 H HN 0.475 nan 8.280 nan 0.000 0.493 129 T N -0.989 113.797 114.554 0.387 0.000 2.770 129 T HA 0.358 4.668 4.350 -0.066 0.000 0.281 129 T C 1.637 176.541 174.700 0.339 0.000 0.981 129 T CA -0.311 62.008 62.100 0.365 0.000 0.955 129 T CB 0.979 70.004 68.868 0.262 0.000 1.060 129 T HN 0.555 nan 8.240 nan 0.000 0.531 130 A N 0.109 123.015 122.820 0.143 0.000 1.933 130 A HA 0.006 4.286 4.320 -0.066 0.000 0.218 130 A C 2.165 179.768 177.584 0.031 0.000 1.175 130 A CA 1.533 53.609 52.037 0.065 0.000 0.628 130 A CB -1.073 17.850 19.000 -0.128 0.000 0.814 130 A HN 0.781 nan 8.150 nan 0.000 0.444 131 L N -0.741 120.477 121.223 -0.009 0.000 2.083 131 L HA -0.131 4.169 4.340 -0.066 0.000 0.209 131 L C 2.154 178.990 176.870 -0.056 0.000 1.083 131 L CA 2.372 57.172 54.840 -0.066 0.000 0.752 131 L CB -0.906 41.087 42.059 -0.110 0.000 0.899 131 L HN 0.551 nan 8.230 nan 0.000 0.433 132 H N -1.120 117.967 119.070 0.029 0.000 2.353 132 H HA -0.116 4.420 4.556 -0.033 0.000 0.300 132 H C 2.175 177.471 175.328 -0.053 0.000 1.090 132 H CA 2.155 58.228 56.048 0.042 0.000 1.327 132 H CB -0.105 29.764 29.762 0.179 0.000 1.383 132 H HN 0.295 nan 8.280 nan 0.000 0.508 133 L N -0.355 120.915 121.223 0.078 0.000 2.093 133 L HA -0.148 4.153 4.340 -0.066 0.000 0.208 133 L C 2.762 179.577 176.870 -0.092 0.000 1.085 133 L CA 0.793 55.601 54.840 -0.054 0.000 0.755 133 L CB -0.504 41.557 42.059 0.002 0.000 0.904 133 L HN 0.338 nan 8.230 nan 0.000 0.435 134 A N -0.693 122.084 122.820 -0.073 0.000 1.940 134 A HA -0.228 4.052 4.320 -0.066 0.000 0.219 134 A C 2.238 179.724 177.584 -0.163 0.000 1.176 134 A CA 1.845 53.815 52.037 -0.111 0.000 0.631 134 A CB -1.134 17.808 19.000 -0.096 0.000 0.814 134 A HN 0.576 nan 8.150 nan 0.000 0.446 135 C N -0.866 118.342 119.300 -0.153 0.000 2.511 135 C HA 0.098 4.518 4.460 -0.066 0.000 0.277 135 C C 2.511 177.276 174.990 -0.375 0.000 1.451 135 C CA 0.569 59.469 59.018 -0.197 0.000 1.735 135 C CB -1.573 26.089 27.740 -0.130 0.000 1.704 135 C HN 0.572 nan 8.230 nan 0.000 0.571 136 R N 0.342 120.610 120.500 -0.386 0.000 2.225 136 R HA 0.076 4.376 4.340 -0.066 0.000 0.194 136 R C 1.473 177.577 176.300 -0.327 0.000 0.957 136 R CA 0.825 56.571 56.100 -0.589 0.000 1.042 136 R CB -0.026 30.072 30.300 -0.337 0.000 1.004 136 R HN 0.513 nan 8.270 nan 0.000 0.509 137 V N -1.719 118.062 119.914 -0.222 0.000 3.121 137 V HA 0.337 4.417 4.120 -0.066 0.000 0.344 137 V C 0.125 176.108 176.094 -0.185 0.000 1.390 137 V CA -0.565 61.647 62.300 -0.146 0.000 1.177 137 V CB -0.353 31.406 31.823 -0.108 0.000 1.163 137 V HN 0.182 nan 8.190 nan 0.000 0.484 138 R N 0.314 120.657 120.500 -0.263 0.000 3.627 138 R HA -0.192 4.108 4.340 -0.066 0.000 0.281 138 R C 0.752 176.695 176.300 -0.595 0.000 1.140 138 R CA 0.749 56.571 56.100 -0.463 0.000 0.761 138 R CB -1.865 28.256 30.300 -0.300 0.000 1.181 138 R HN 0.924 nan 8.270 nan 0.000 0.472 139 A N 0.799 123.404 122.820 -0.358 0.000 3.063 139 A HA 0.105 4.385 4.320 -0.066 0.000 0.263 139 A C 1.164 178.632 177.584 -0.194 0.000 1.736 139 A CA -0.335 51.565 52.037 -0.229 0.000 1.408 139 A CB -0.211 18.709 19.000 -0.133 0.000 1.108 139 A HN 0.342 nan 8.150 nan 0.000 0.621 140 H N 1.204 120.251 119.070 -0.038 0.000 2.319 140 H HA -0.174 4.343 4.556 -0.065 0.000 0.297 140 H C 2.415 177.719 175.328 -0.041 0.000 1.097 140 H CA 2.326 58.352 56.048 -0.038 0.000 1.285 140 H CB -0.865 28.879 29.762 -0.029 0.000 1.368 140 H HN 0.742 nan 8.280 nan 0.000 0.495 141 T N -1.433 113.172 114.554 0.085 0.000 2.788 141 T HA -0.135 4.175 4.350 -0.066 0.000 0.268 141 T C 2.538 177.232 174.700 -0.009 0.000 1.044 141 T CA 1.316 63.434 62.100 0.029 0.000 1.139 141 T CB -1.006 67.874 68.868 0.020 0.000 0.867 141 T HN 0.316 nan 8.240 nan 0.000 0.454 142 C N 1.920 121.203 119.300 -0.027 0.000 2.429 142 C HA 0.261 4.682 4.460 -0.066 0.000 0.277 142 C C 3.472 178.418 174.990 -0.074 0.000 1.262 142 C CA 0.351 59.337 59.018 -0.053 0.000 1.733 142 C CB -1.600 26.103 27.740 -0.062 0.000 2.010 142 C HN 0.745 nan 8.230 nan 0.000 0.483 143 A N -1.191 121.593 122.820 -0.060 0.000 1.933 143 A HA -0.261 4.019 4.320 -0.066 0.000 0.218 143 A C 2.213 179.755 177.584 -0.069 0.000 1.175 143 A CA 2.024 54.023 52.037 -0.063 0.000 0.628 143 A CB -1.227 17.754 19.000 -0.031 0.000 0.814 143 A HN 0.676 nan 8.150 nan 0.000 0.444 144 C N -0.976 118.295 119.300 -0.049 0.000 2.429 144 C HA -0.063 4.358 4.460 -0.066 0.000 0.277 144 C C 2.715 177.646 174.990 -0.098 0.000 1.262 144 C CA 1.338 60.317 59.018 -0.065 0.000 1.733 144 C CB -1.342 26.377 27.740 -0.036 0.000 2.010 144 C HN 0.429 nan 8.230 nan 0.000 0.483 145 V N 1.079 120.947 119.914 -0.076 0.000 2.343 145 V HA -0.214 3.867 4.120 -0.066 0.000 0.247 145 V C 2.388 178.424 176.094 -0.098 0.000 1.051 145 V CA 2.227 64.496 62.300 -0.052 0.000 1.036 145 V CB -0.626 31.183 31.823 -0.024 0.000 0.654 145 V HN 0.586 nan 8.190 nan 0.000 0.451 146 L N -0.746 120.341 121.223 -0.228 0.000 2.109 146 L HA -0.025 4.275 4.340 -0.066 0.000 0.207 146 L C 1.443 178.162 176.870 -0.251 0.000 1.086 146 L CA 0.931 55.519 54.840 -0.420 0.000 0.760 146 L CB -0.307 41.536 42.059 -0.360 0.000 0.910 146 L HN 0.273 nan 8.230 nan 0.000 0.437 147 L N 1.727 122.818 121.223 -0.219 0.000 2.803 147 L HA 0.044 4.344 4.340 -0.066 0.000 0.241 147 L C 0.154 176.339 176.870 -1.141 0.000 1.404 147 L CA 0.166 54.805 54.840 -0.335 0.000 1.211 147 L CB -0.903 41.097 42.059 -0.098 0.000 1.585 147 L HN 0.409 nan 8.230 nan 0.000 0.430 148 Q N -1.423 117.574 119.800 -1.338 0.000 2.829 148 Q HA 0.444 4.744 4.340 -0.066 0.000 0.296 148 Q C -3.035 172.346 176.000 -1.031 0.000 0.893 148 Q CA -2.019 52.849 55.803 -1.558 0.000 0.772 148 Q CB 1.105 29.455 28.738 -0.647 0.000 1.489 148 Q HN -0.195 nan 8.270 nan 0.000 0.420 149 P HA -0.025 nan 4.420 nan 0.000 0.265 149 P C -0.746 176.453 177.300 -0.170 0.000 1.193 149 P CA 0.002 63.036 63.100 -0.109 0.000 0.765 149 P CB 0.441 32.149 31.700 0.012 0.000 0.823 150 R N 5.059 125.411 120.500 -0.246 0.000 2.678 150 R HA 0.012 4.313 4.340 -0.066 0.000 0.264 150 R C -2.012 174.030 176.300 -0.430 0.000 0.995 150 R CA -0.784 54.858 56.100 -0.763 0.000 1.098 150 R CB -0.599 29.268 30.300 -0.720 0.000 0.949 150 R HN 0.354 nan 8.270 nan 0.000 0.422 151 P HA -0.054 nan 4.420 nan 0.000 0.267 151 P C -0.971 176.225 177.300 -0.172 0.000 1.200 151 P CA 0.152 63.121 63.100 -0.218 0.000 0.772 151 P CB 0.891 32.489 31.700 -0.171 0.000 0.855 152 S N 2.464 118.097 115.700 -0.111 0.000 2.481 152 S HA 0.434 4.865 4.470 -0.066 0.000 0.276 152 S C 0.116 174.673 174.600 -0.071 0.000 1.247 152 S CA 1.119 59.270 58.200 -0.082 0.000 1.053 152 S CB -1.554 61.611 63.200 -0.057 0.000 0.925 152 S HN 0.846 nan 8.310 nan 0.000 0.491 153 H N 1.545 120.576 119.070 -0.066 0.000 4.560 153 H HA -0.110 4.406 4.556 -0.066 0.000 0.259 153 H C -2.771 172.521 175.328 -0.059 0.000 0.556 153 H CA -0.138 55.878 56.048 -0.053 0.000 0.698 153 H CB -2.498 27.240 29.762 -0.041 0.000 1.001 153 H HN 0.642 nan 8.280 nan 0.000 0.304 154 P HA 0.249 nan 4.420 nan 0.000 0.201 154 P C 0.492 177.766 177.300 -0.044 0.000 1.038 154 P CA 1.676 64.748 63.100 -0.047 0.000 0.756 154 P CB 0.244 31.920 31.700 -0.039 0.000 0.626 155 R N -1.316 119.158 120.500 -0.044 0.000 3.009 155 R HA 0.459 4.760 4.340 -0.066 0.000 0.278 155 R C -1.225 175.048 176.300 -0.046 0.000 1.515 155 R CA 0.588 56.664 56.100 -0.040 0.000 1.055 155 R CB -0.578 29.702 30.300 -0.034 0.000 1.345 155 R HN 0.199 nan 8.270 nan 0.000 0.421 156 D N 2.403 122.780 120.400 -0.039 0.000 2.623 156 D HA 0.613 5.214 4.640 -0.066 0.000 0.252 156 D C 0.585 176.868 176.300 -0.029 0.000 1.294 156 D CA 0.339 54.315 54.000 -0.040 0.000 0.824 156 D CB 0.718 41.496 40.800 -0.038 0.000 1.070 156 D HN 1.094 nan 8.370 nan 0.000 0.487 194 E N 0.920 121.133 120.200 0.023 0.000 2.528 194 E HA 0.057 4.367 4.350 -0.066 0.000 0.237 194 E C -0.467 176.171 176.600 0.063 0.000 1.408 194 E CA 0.065 56.495 56.400 0.050 0.000 1.571 194 E CB -0.445 29.282 29.700 0.044 0.000 1.395 194 E HN 0.424 nan 8.360 nan 0.000 0.438 195 D N 1.953 122.363 120.400 0.017 0.000 2.443 195 D HA -0.002 4.599 4.640 -0.066 0.000 0.221 195 D C 1.206 177.462 176.300 -0.074 0.000 1.097 195 D CA -0.811 53.142 54.000 -0.078 0.000 0.865 195 D CB 0.040 40.755 40.800 -0.142 0.000 1.034 195 D HN 0.352 nan 8.370 nan 0.000 0.511 196 W N 4.200 125.531 121.300 0.052 0.000 2.424 196 W HA -0.106 4.512 4.660 -0.070 0.000 0.264 196 W C 0.686 177.221 176.519 0.026 0.000 1.229 196 W CA -0.060 57.326 57.345 0.068 0.000 1.208 196 W CB -0.567 28.964 29.460 0.117 0.000 1.127 196 W HN 0.327 nan 8.180 nan 0.000 0.588 197 R N 1.018 121.034 120.500 -0.807 0.000 2.280 197 R HA 0.004 4.304 4.340 -0.066 0.000 0.207 197 R C 2.139 178.270 176.300 -0.281 0.000 1.043 197 R CA 0.717 56.372 56.100 -0.742 0.000 1.006 197 R CB -0.377 29.377 30.300 -0.910 0.000 0.885 197 R HN 0.311 nan 8.270 nan 0.000 0.467 198 L N 0.449 121.573 121.223 -0.165 0.000 2.549 198 L HA -0.139 4.161 4.340 -0.066 0.000 0.229 198 L C 1.953 178.805 176.870 -0.031 0.000 1.158 198 L CA 0.985 55.779 54.840 -0.077 0.000 0.842 198 L CB -0.257 41.779 42.059 -0.038 0.000 0.952 198 L HN 0.222 nan 8.230 nan 0.000 0.452 199 Q N -0.127 119.667 119.800 -0.010 0.000 2.187 199 Q HA -0.073 4.227 4.340 -0.066 0.000 0.199 199 Q C 2.332 178.307 176.000 -0.040 0.000 0.957 199 Q CA 0.875 56.680 55.803 0.004 0.000 0.857 199 Q CB 0.028 28.792 28.738 0.043 0.000 0.929 199 Q HN 0.535 nan 8.270 nan 0.000 0.453 200 L N 0.718 121.914 121.223 -0.045 0.000 2.127 200 L HA -0.170 4.130 4.340 -0.066 0.000 0.211 200 L C 1.385 178.209 176.870 -0.077 0.000 1.089 200 L CA 0.891 55.692 54.840 -0.065 0.000 0.757 200 L CB -0.117 41.900 42.059 -0.069 0.000 0.899 200 L HN 0.184 nan 8.230 nan 0.000 0.434 201 E N -0.033 120.136 120.200 -0.052 0.000 2.558 201 E HA 0.258 4.569 4.350 -0.066 0.000 0.205 201 E C 0.362 176.980 176.600 0.030 0.000 1.006 201 E CA -0.067 56.319 56.400 -0.023 0.000 0.961 201 E CB 0.490 30.177 29.700 -0.023 0.000 1.044 201 E HN 0.224 nan 8.360 nan 0.000 0.465 202 A N 2.195 125.039 122.820 0.041 0.000 2.477 202 A HA 0.162 4.442 4.320 -0.066 0.000 0.246 202 A C 0.406 178.148 177.584 0.262 0.000 1.078 202 A CA -0.030 52.084 52.037 0.128 0.000 0.770 202 A CB -0.071 19.015 19.000 0.142 0.000 1.011 202 A HN 0.189 nan 8.150 nan 0.000 0.494 203 E N 2.281 122.605 120.200 0.206 0.000 2.199 203 E HA 0.470 4.781 4.350 -0.066 0.000 0.269 203 E C -0.380 176.218 176.600 -0.004 0.000 0.899 203 E CA -1.021 55.496 56.400 0.195 0.000 0.772 203 E CB 1.072 30.866 29.700 0.158 0.000 1.155 203 E HN 0.722 nan 8.360 nan 0.000 0.408 204 N N 1.690 120.259 118.700 -0.218 0.000 2.366 204 N HA 0.007 4.707 4.740 -0.066 0.000 0.277 204 N C 0.134 175.502 175.510 -0.237 0.000 1.275 204 N CA -0.349 52.373 53.050 -0.546 0.000 0.964 204 N CB -0.132 37.828 38.487 -0.879 0.000 1.167 204 N HN 0.651 nan 8.380 nan 0.000 0.568 205 Y N -2.023 118.103 120.300 -0.289 0.000 2.616 205 Y HA 0.015 4.510 4.550 -0.092 0.000 0.296 205 Y C 0.515 176.299 175.900 -0.194 0.000 1.154 205 Y CA -0.124 57.858 58.100 -0.197 0.000 1.325 205 Y CB 0.084 38.435 38.460 -0.181 0.000 1.007 205 Y HN 0.423 nan 8.280 nan 0.000 0.542 206 D N -0.495 119.825 120.400 -0.135 0.000 2.339 206 D HA 0.082 4.682 4.640 -0.066 0.000 0.217 206 D C 1.699 177.780 176.300 -0.364 0.000 1.050 206 D CA 0.854 54.687 54.000 -0.277 0.000 0.856 206 D CB 0.422 40.970 40.800 -0.420 0.000 0.922 206 D HN 0.443 nan 8.370 nan 0.000 0.518 207 G N 1.330 110.045 108.800 -0.142 0.000 2.153 207 G HA2 -0.268 3.652 3.960 -0.066 0.000 0.252 207 G HA3 -0.268 3.652 3.960 -0.066 0.000 0.252 207 G C -0.034 174.938 174.900 0.121 0.000 0.994 207 G CA 0.004 45.088 45.100 -0.026 0.000 0.698 207 G HN 0.503 nan 8.290 nan 0.000 0.521 208 H N 0.647 119.799 119.070 0.136 0.000 2.458 208 H HA 0.543 5.136 4.556 0.061 0.000 0.330 208 H C 0.931 176.533 175.328 0.456 0.000 1.111 208 H CA -0.172 56.078 56.048 0.336 0.000 1.245 208 H CB 1.285 31.202 29.762 0.259 0.000 1.456 208 H HN 0.359 nan 8.280 nan 0.000 0.488 209 T N -0.023 114.890 114.554 0.598 0.000 2.897 209 T HA 0.140 4.450 4.350 -0.066 0.000 0.278 209 T C -1.841 172.927 174.700 0.113 0.000 0.981 209 T CA -2.164 60.095 62.100 0.264 0.000 0.973 209 T CB 1.520 70.353 68.868 -0.058 0.000 1.092 209 T HN 0.259 nan 8.240 nan 0.000 0.543 210 P HA -0.067 nan 4.420 nan 0.000 0.216 210 P C 1.688 178.932 177.300 -0.093 0.000 1.153 210 P CA 0.392 63.352 63.100 -0.233 0.000 0.858 210 P CB -0.065 31.449 31.700 -0.310 0.000 0.789 211 L N -0.958 120.183 121.223 -0.136 0.000 2.012 211 L HA -0.212 4.089 4.340 -0.066 0.000 0.210 211 L C 2.200 179.039 176.870 -0.052 0.000 1.073 211 L CA 2.004 56.776 54.840 -0.113 0.000 0.748 211 L CB -1.490 40.470 42.059 -0.166 0.000 0.891 211 L HN 0.087 nan 8.230 nan 0.000 0.431 212 H N -1.921 117.135 119.070 -0.024 0.000 2.319 212 H HA -0.188 4.327 4.556 -0.069 0.000 0.297 212 H C 2.152 177.401 175.328 -0.131 0.000 1.097 212 H CA 1.608 57.591 56.048 -0.108 0.000 1.285 212 H CB -0.199 29.455 29.762 -0.180 0.000 1.368 212 H HN 0.267 nan 8.280 nan 0.000 0.495 213 V N 0.880 120.846 119.914 0.087 0.000 2.295 213 V HA -0.293 3.788 4.120 -0.066 0.000 0.246 213 V C 2.679 178.844 176.094 0.118 0.000 1.049 213 V CA 1.658 64.029 62.300 0.119 0.000 1.024 213 V CB -1.012 30.895 31.823 0.139 0.000 0.648 213 V HN 0.574 nan 8.190 nan 0.000 0.447 214 A N -0.165 122.678 122.820 0.038 0.000 1.940 214 A HA -0.162 4.118 4.320 -0.066 0.000 0.219 214 A C 2.378 180.011 177.584 0.081 0.000 1.176 214 A CA 2.241 54.299 52.037 0.035 0.000 0.631 214 A CB -0.661 18.346 19.000 0.011 0.000 0.814 214 A HN 0.364 nan 8.150 nan 0.000 0.446 215 V N 0.453 120.407 119.914 0.066 0.000 2.323 215 V HA -0.191 3.890 4.120 -0.066 0.000 0.244 215 V C 2.393 178.524 176.094 0.061 0.000 1.041 215 V CA 1.458 63.791 62.300 0.056 0.000 1.025 215 V CB -0.677 31.174 31.823 0.045 0.000 0.656 215 V HN 0.495 nan 8.190 nan 0.000 0.451 216 I N 0.510 121.117 120.570 0.063 0.000 2.248 216 I HA -0.251 3.880 4.170 -0.066 0.000 0.248 216 I C 2.029 178.136 176.117 -0.016 0.000 1.107 216 I CA 1.938 63.246 61.300 0.013 0.000 1.373 216 I CB -1.439 36.560 38.000 -0.001 0.000 1.055 216 I HN 0.432 nan 8.210 nan 0.000 0.418 217 H N 1.282 120.349 119.070 -0.005 0.000 2.555 217 H HA 0.147 4.649 4.556 -0.090 0.000 0.283 217 H C 0.194 175.526 175.328 0.008 0.000 1.037 217 H CA -0.311 55.737 56.048 0.001 0.000 1.169 217 H CB -0.318 29.442 29.762 -0.003 0.000 1.375 217 H HN 0.184 nan 8.280 nan 0.000 0.582 218 K N 0.932 121.386 120.400 0.091 0.000 3.177 218 K HA -0.208 4.072 4.320 -0.066 0.000 0.266 218 K C -0.673 175.974 176.600 0.078 0.000 0.937 218 K CA 0.695 57.018 56.287 0.060 0.000 0.702 218 K CB -0.896 31.624 32.500 0.035 0.000 1.365 218 K HN 0.346 nan 8.250 nan 0.000 0.466 219 D N 0.004 120.461 120.400 0.096 0.000 2.493 219 D HA 0.372 4.973 4.640 -0.066 0.000 0.235 219 D C 1.018 177.371 176.300 0.088 0.000 1.117 219 D CA 0.240 54.309 54.000 0.115 0.000 0.930 219 D CB 0.828 41.704 40.800 0.126 0.000 1.010 219 D HN 0.263 nan 8.370 nan 0.000 0.514 220 A N 3.670 126.522 122.820 0.053 0.000 1.908 220 A HA -0.179 4.102 4.320 -0.066 0.000 0.218 220 A C 1.958 179.535 177.584 -0.011 0.000 1.181 220 A CA 1.035 53.080 52.037 0.014 0.000 0.627 220 A CB -0.228 18.771 19.000 -0.002 0.000 0.818 220 A HN 0.472 nan 8.150 nan 0.000 0.445 221 E N -0.746 119.423 120.200 -0.052 0.000 2.085 221 E HA -0.209 4.102 4.350 -0.066 0.000 0.194 221 E C 1.906 178.457 176.600 -0.082 0.000 0.994 221 E CA 1.677 57.954 56.400 -0.205 0.000 0.801 221 E CB -0.344 28.958 29.700 -0.663 0.000 0.743 221 E HN 0.537 nan 8.360 nan 0.000 0.453 222 M N -0.308 119.373 119.600 0.135 0.000 2.175 222 M HA -0.090 4.350 4.480 -0.066 0.000 0.264 222 M C 2.026 178.361 176.300 0.058 0.000 1.063 222 M CA 0.868 56.270 55.300 0.170 0.000 1.119 222 M CB -0.197 32.498 32.600 0.160 0.000 1.377 222 M HN -0.067 nan 8.290 nan 0.000 0.415 223 V N 0.135 120.071 119.914 0.037 0.000 2.343 223 V HA -0.286 3.794 4.120 -0.066 0.000 0.247 223 V C 2.418 178.512 176.094 0.000 0.000 1.051 223 V CA 1.927 64.233 62.300 0.011 0.000 1.036 223 V CB -0.744 31.083 31.823 0.006 0.000 0.654 223 V HN 0.461 nan 8.190 nan 0.000 0.451 224 R N -0.720 119.775 120.500 -0.008 0.000 2.083 224 R HA -0.164 4.136 4.340 -0.066 0.000 0.237 224 R C 2.214 178.511 176.300 -0.005 0.000 1.137 224 R CA 1.410 57.501 56.100 -0.015 0.000 0.951 224 R CB -0.491 29.788 30.300 -0.035 0.000 0.851 224 R HN 0.309 nan 8.270 nan 0.000 0.434 225 L N 0.705 121.927 121.223 -0.001 0.000 2.046 225 L HA -0.166 4.134 4.340 -0.066 0.000 0.208 225 L C 2.268 179.154 176.870 0.027 0.000 1.077 225 L CA 1.588 56.435 54.840 0.012 0.000 0.747 225 L CB -0.773 41.299 42.059 0.022 0.000 0.896 225 L HN 0.194 nan 8.230 nan 0.000 0.432 226 L N -1.161 120.074 121.223 0.021 0.000 2.017 226 L HA -0.224 4.077 4.340 -0.066 0.000 0.208 226 L C 2.774 179.656 176.870 0.019 0.000 1.073 226 L CA 1.244 56.095 54.840 0.018 0.000 0.745 226 L CB -0.534 41.520 42.059 -0.009 0.000 0.894 226 L HN 0.305 nan 8.230 nan 0.000 0.432 227 R N 0.616 121.121 120.500 0.008 0.000 2.082 227 R HA -0.217 4.084 4.340 -0.066 0.000 0.234 227 R C 1.846 178.159 176.300 0.021 0.000 1.136 227 R CA 2.384 58.487 56.100 0.005 0.000 0.935 227 R CB -0.354 29.945 30.300 -0.002 0.000 0.842 227 R HN 0.291 nan 8.270 nan 0.000 0.430 228 D N 0.314 120.730 120.400 0.027 0.000 2.221 228 D HA -0.141 4.459 4.640 -0.066 0.000 0.204 228 D C 1.569 177.917 176.300 0.080 0.000 0.982 228 D CA 1.459 55.483 54.000 0.041 0.000 0.857 228 D CB -0.216 40.601 40.800 0.029 0.000 0.934 228 D HN 0.467 nan 8.370 nan 0.000 0.475 229 A N -0.318 122.564 122.820 0.104 0.000 2.168 229 A HA 0.338 4.618 4.320 -0.066 0.000 0.215 229 A C 1.780 179.447 177.584 0.139 0.000 1.152 229 A CA 1.270 53.433 52.037 0.209 0.000 0.716 229 A CB -0.195 18.951 19.000 0.243 0.000 0.794 229 A HN 0.291 nan 8.150 nan 0.000 0.465 230 G N -2.138 106.697 108.800 0.058 0.000 2.131 230 G HA2 0.179 4.099 3.960 -0.066 0.000 0.201 230 G HA3 0.179 4.099 3.960 -0.066 0.000 0.201 230 G C 0.316 175.202 174.900 -0.023 0.000 1.000 230 G CA 0.168 45.272 45.100 0.007 0.000 0.680 230 G HN 1.486 nan 8.290 nan 0.000 0.514 231 A N -0.043 122.767 122.820 -0.016 0.000 2.425 231 A HA 0.494 4.774 4.320 -0.066 0.000 0.242 231 A C 0.573 178.130 177.584 -0.045 0.000 1.077 231 A CA 0.576 52.588 52.037 -0.042 0.000 0.781 231 A CB 0.372 19.344 19.000 -0.048 0.000 1.020 231 A HN 0.578 nan 8.150 nan 0.000 0.494 232 D N 1.735 122.101 120.400 -0.057 0.000 2.344 232 D HA 0.166 4.767 4.640 -0.066 0.000 0.253 232 D C 0.495 176.767 176.300 -0.046 0.000 1.255 232 D CA -0.299 53.675 54.000 -0.043 0.000 0.894 232 D CB 0.313 41.091 40.800 -0.036 0.000 1.067 232 D HN 0.207 nan 8.370 nan 0.000 0.492 233 L N 3.835 125.041 121.223 -0.028 0.000 2.622 233 L HA 0.036 4.337 4.340 -0.066 0.000 0.233 233 L C 1.379 178.251 176.870 0.003 0.000 1.156 233 L CA 0.669 55.496 54.840 -0.021 0.000 0.866 233 L CB -0.703 41.346 42.059 -0.017 0.000 0.980 233 L HN 0.429 nan 8.230 nan 0.000 0.448 234 N N -0.955 117.754 118.700 0.015 0.000 2.171 234 N HA 0.007 4.707 4.740 -0.066 0.000 0.212 234 N C 0.556 176.113 175.510 0.079 0.000 1.184 234 N CA -0.118 52.959 53.050 0.045 0.000 0.888 234 N CB 0.520 39.030 38.487 0.038 0.000 1.038 234 N HN 0.033 nan 8.380 nan 0.000 0.517 235 K N 3.418 123.858 120.400 0.067 0.000 2.405 235 K HA 0.061 4.341 4.320 -0.066 0.000 0.276 235 K C -2.625 174.132 176.600 0.261 0.000 1.099 235 K CA -0.963 55.392 56.287 0.113 0.000 1.120 235 K CB 0.165 32.681 32.500 0.027 0.000 0.877 235 K HN -0.002 nan 8.250 nan 0.000 0.472 236 P HA 0.095 nan 4.420 nan 0.000 0.280 236 P C -1.257 176.106 177.300 0.104 0.000 1.244 236 P CA -0.524 62.654 63.100 0.130 0.000 0.784 236 P CB 0.941 32.677 31.700 0.060 0.000 0.913 237 E N 5.081 125.216 120.200 -0.108 0.000 2.349 237 E HA 0.195 4.505 4.350 -0.066 0.000 0.265 237 E C -1.948 174.590 176.600 -0.103 0.000 1.064 237 E CA -2.133 54.161 56.400 -0.177 0.000 0.886 237 E CB -0.406 29.072 29.700 -0.371 0.000 1.036 237 E HN 0.297 nan 8.360 nan 0.000 0.413 238 P HA -0.106 nan 4.420 nan 0.000 0.245 238 P C 0.630 177.958 177.300 0.047 0.000 1.212 238 P CA 0.906 64.035 63.100 0.049 0.000 0.774 238 P CB 0.088 31.841 31.700 0.089 0.000 0.999 239 T N -2.002 112.518 114.554 -0.056 0.000 2.857 239 T HA -0.091 4.220 4.350 -0.066 0.000 0.266 239 T C 1.589 176.261 174.700 -0.047 0.000 1.048 239 T CA 1.489 63.577 62.100 -0.021 0.000 1.139 239 T CB -1.154 67.684 68.868 -0.050 0.000 0.874 239 T HN 0.293 nan 8.240 nan 0.000 0.455 240 C N -0.301 118.795 119.300 -0.341 0.000 3.613 240 C HA 0.823 5.243 4.460 -0.066 0.000 0.277 240 C C 1.518 175.778 174.990 -1.217 0.000 2.235 240 C CA -0.878 57.771 59.018 -0.615 0.000 1.657 240 C CB -0.664 26.926 27.740 -0.250 0.000 3.412 240 C HN 0.938 nan 8.230 nan 0.000 0.432 241 G N 1.944 109.947 108.800 -1.328 0.000 2.221 241 G HA2 -0.244 3.676 3.960 -0.066 0.000 0.265 241 G HA3 -0.244 3.676 3.960 -0.066 0.000 0.265 241 G C -0.026 174.582 174.900 -0.488 0.000 1.041 241 G CA 0.084 44.643 45.100 -0.901 0.000 0.807 241 G HN 0.838 nan 8.290 nan 0.000 0.502 242 R N 0.747 121.001 120.500 -0.409 0.000 2.491 242 R HA 0.459 4.759 4.340 -0.066 0.000 0.283 242 R C 1.307 177.581 176.300 -0.044 0.000 1.072 242 R CA 0.542 56.455 56.100 -0.310 0.000 1.048 242 R CB 0.517 30.694 30.300 -0.204 0.000 0.983 242 R HN 0.433 nan 8.270 nan 0.000 0.450 243 T N -0.097 114.591 114.554 0.222 0.000 2.862 243 T HA 0.235 4.545 4.350 -0.066 0.000 0.276 243 T C -1.850 172.977 174.700 0.211 0.000 0.974 243 T CA -1.932 60.312 62.100 0.240 0.000 0.966 243 T CB 1.339 70.356 68.868 0.249 0.000 1.072 243 T HN 0.202 nan 8.240 nan 0.000 0.538 244 P HA -0.003 nan 4.420 nan 0.000 0.216 244 P C 1.703 179.044 177.300 0.067 0.000 1.150 244 P CA 0.913 64.095 63.100 0.136 0.000 0.837 244 P CB -0.116 31.627 31.700 0.072 0.000 0.786 245 L N -2.118 119.118 121.223 0.022 0.000 2.083 245 L HA -0.219 4.082 4.340 -0.066 0.000 0.209 245 L C 2.388 179.215 176.870 -0.072 0.000 1.083 245 L CA 1.614 56.419 54.840 -0.059 0.000 0.752 245 L CB -0.937 41.044 42.059 -0.130 0.000 0.899 245 L HN 0.133 nan 8.230 nan 0.000 0.433 246 H N -0.588 118.480 119.070 -0.005 0.000 2.389 246 H HA -0.104 4.412 4.556 -0.066 0.000 0.299 246 H C 2.271 177.588 175.328 -0.018 0.000 1.081 246 H CA 1.275 57.313 56.048 -0.016 0.000 1.345 246 H CB 0.035 29.779 29.762 -0.031 0.000 1.393 246 H HN 0.181 nan 8.280 nan 0.000 0.520 247 L N -0.248 121.042 121.223 0.112 0.000 2.056 247 L HA -0.136 4.165 4.340 -0.066 0.000 0.207 247 L C 2.737 179.624 176.870 0.027 0.000 1.078 247 L CA 0.856 55.724 54.840 0.048 0.000 0.749 247 L CB -0.528 41.549 42.059 0.031 0.000 0.901 247 L HN 0.335 nan 8.230 nan 0.000 0.433 248 A N -0.140 122.693 122.820 0.021 0.000 1.933 248 A HA -0.133 4.147 4.320 -0.066 0.000 0.218 248 A C 2.343 179.926 177.584 -0.001 0.000 1.175 248 A CA 1.703 53.742 52.037 0.004 0.000 0.628 248 A CB -0.753 18.241 19.000 -0.009 0.000 0.814 248 A HN 0.199 nan 8.150 nan 0.000 0.444 249 V N 0.167 120.080 119.914 -0.002 0.000 2.358 249 V HA -0.252 3.829 4.120 -0.066 0.000 0.246 249 V C 2.379 178.478 176.094 0.009 0.000 1.047 249 V CA 2.160 64.459 62.300 -0.002 0.000 1.035 249 V CB -0.852 30.966 31.823 -0.008 0.000 0.658 249 V HN 0.615 nan 8.190 nan 0.000 0.452 250 E N 0.445 120.657 120.200 0.020 0.000 2.110 250 E HA -0.179 4.132 4.350 -0.066 0.000 0.193 250 E C 2.167 178.768 176.600 0.001 0.000 0.988 250 E CA 1.329 57.737 56.400 0.013 0.000 0.804 250 E CB -0.262 29.447 29.700 0.015 0.000 0.745 250 E HN 0.597 nan 8.360 nan 0.000 0.458 251 A N 0.665 123.484 122.820 -0.001 0.000 2.206 251 A HA -0.099 4.181 4.320 -0.066 0.000 0.211 251 A C 0.695 178.276 177.584 -0.005 0.000 1.158 251 A CA 0.251 52.283 52.037 -0.008 0.000 0.761 251 A CB 0.100 19.097 19.000 -0.006 0.000 0.801 251 A HN 0.121 nan 8.150 nan 0.000 0.473 252 Q N -2.577 117.222 119.800 -0.002 0.000 2.461 252 Q HA -0.251 4.050 4.340 -0.066 0.000 0.273 252 Q C 0.295 176.294 176.000 -0.002 0.000 1.163 252 Q CA 0.984 56.785 55.803 -0.002 0.000 0.929 252 Q CB -2.601 26.136 28.738 -0.002 0.000 1.334 252 Q HN 0.985 nan 8.270 nan 0.000 0.499 253 A N -0.346 122.473 122.820 -0.002 0.000 2.774 253 A HA 0.657 4.938 4.320 -0.066 0.000 0.326 253 A C 1.412 178.993 177.584 -0.005 0.000 1.478 253 A CA 0.554 52.591 52.037 -0.000 0.000 1.099 253 A CB 0.375 19.378 19.000 0.005 0.000 1.148 253 A HN 0.403 nan 8.150 nan 0.000 0.519 254 A N 1.972 124.789 122.820 -0.005 0.000 1.908 254 A HA -0.136 4.145 4.320 -0.066 0.000 0.218 254 A C 2.528 180.105 177.584 -0.013 0.000 1.181 254 A CA 2.355 54.387 52.037 -0.008 0.000 0.627 254 A CB -0.774 18.224 19.000 -0.002 0.000 0.818 254 A HN 1.489 nan 8.150 nan 0.000 0.445 255 S N -0.586 115.110 115.700 -0.008 0.000 2.399 255 S HA -0.105 4.326 4.470 -0.066 0.000 0.231 255 S C 1.740 176.330 174.600 -0.017 0.000 1.022 255 S CA 1.472 59.666 58.200 -0.010 0.000 0.983 255 S CB -0.769 62.428 63.200 -0.004 0.000 0.803 255 S HN 0.248 nan 8.310 nan 0.000 0.480 256 V N 1.593 121.499 119.914 -0.013 0.000 2.379 256 V HA -0.030 4.051 4.120 -0.066 0.000 0.245 256 V C 2.474 178.548 176.094 -0.033 0.000 1.044 256 V CA 1.513 63.804 62.300 -0.015 0.000 1.036 256 V CB -0.814 31.009 31.823 -0.000 0.000 0.664 256 V HN 0.499 nan 8.190 nan 0.000 0.453 257 L N 0.644 121.844 121.223 -0.037 0.000 2.042 257 L HA -0.206 4.094 4.340 -0.066 0.000 0.210 257 L C 2.397 179.206 176.870 -0.102 0.000 1.076 257 L CA 2.499 57.303 54.840 -0.060 0.000 0.749 257 L CB -0.690 41.339 42.059 -0.051 0.000 0.893 257 L HN 0.493 nan 8.230 nan 0.000 0.432 258 E N -0.670 119.475 120.200 -0.090 0.000 2.047 258 E HA -0.217 4.093 4.350 -0.066 0.000 0.191 258 E C 2.266 178.788 176.600 -0.129 0.000 0.987 258 E CA 1.410 57.732 56.400 -0.131 0.000 0.799 258 E CB -0.256 29.412 29.700 -0.053 0.000 0.752 258 E HN 0.585 nan 8.360 nan 0.000 0.449 259 L N 0.609 121.789 121.223 -0.072 0.000 1.990 259 L HA -0.263 4.037 4.340 -0.066 0.000 0.213 259 L C 2.674 179.502 176.870 -0.070 0.000 1.072 259 L CA 1.248 56.055 54.840 -0.055 0.000 0.755 259 L CB -0.517 41.521 42.059 -0.034 0.000 0.889 259 L HN 0.304 nan 8.230 nan 0.000 0.432 260 L N -0.722 120.457 121.223 -0.074 0.000 2.012 260 L HA -0.282 4.019 4.340 -0.066 0.000 0.210 260 L C 2.563 179.368 176.870 -0.109 0.000 1.073 260 L CA 1.372 56.169 54.840 -0.073 0.000 0.748 260 L CB -0.527 41.495 42.059 -0.062 0.000 0.891 260 L HN 0.266 nan 8.230 nan 0.000 0.431 261 L N -0.348 120.759 121.223 -0.193 0.000 1.989 261 L HA -0.250 4.051 4.340 -0.066 0.000 0.211 261 L C 2.771 179.494 176.870 -0.245 0.000 1.071 261 L CA 1.503 56.153 54.840 -0.315 0.000 0.749 261 L CB -0.566 41.083 42.059 -0.684 0.000 0.890 261 L HN 0.248 nan 8.230 nan 0.000 0.431 262 K N 0.104 120.377 120.400 -0.211 0.000 2.152 262 K HA -0.143 4.138 4.320 -0.066 0.000 0.206 262 K C 1.872 178.472 176.600 0.000 0.000 1.048 262 K CA 1.448 57.726 56.287 -0.015 0.000 0.933 262 K CB -0.314 32.199 32.500 0.022 0.000 0.721 262 K HN 0.306 nan 8.250 nan 0.000 0.447 263 A N 0.703 123.506 122.820 -0.028 0.000 2.235 263 A HA 0.186 4.466 4.320 -0.066 0.000 0.208 263 A C 1.301 178.881 177.584 -0.007 0.000 1.172 263 A CA 0.851 52.880 52.037 -0.012 0.000 0.786 263 A CB -0.338 18.652 19.000 -0.017 0.000 0.804 263 A HN 0.440 nan 8.150 nan 0.000 0.479 264 G N -1.947 106.848 108.800 -0.008 0.000 2.130 264 G HA2 0.130 4.050 3.960 -0.066 0.000 0.216 264 G HA3 0.130 4.050 3.960 -0.066 0.000 0.216 264 G C 0.304 175.201 174.900 -0.005 0.000 0.999 264 G CA 0.135 45.237 45.100 0.004 0.000 0.686 264 G HN 1.579 nan 8.290 nan 0.000 0.515 265 A N 0.334 123.140 122.820 -0.024 0.000 2.492 265 A HA 0.471 4.752 4.320 -0.066 0.000 0.254 265 A C 0.620 178.194 177.584 -0.017 0.000 1.091 265 A CA 0.518 52.543 52.037 -0.021 0.000 0.768 265 A CB 0.326 19.305 19.000 -0.035 0.000 1.028 265 A HN 0.494 nan 8.150 nan 0.000 0.498 266 D N 4.341 124.740 120.400 -0.001 0.000 2.356 266 D HA 0.067 4.668 4.640 -0.066 0.000 0.272 266 D C -1.081 175.214 176.300 -0.010 0.000 1.337 266 D CA -1.430 52.573 54.000 0.004 0.000 0.970 266 D CB 0.768 41.578 40.800 0.018 0.000 1.092 266 D HN 0.330 nan 8.370 nan 0.000 0.516 267 P HA -0.061 nan 4.420 nan 0.000 0.239 267 P C 0.909 178.191 177.300 -0.029 0.000 1.184 267 P CA 0.419 63.494 63.100 -0.042 0.000 0.760 267 P CB 0.329 32.016 31.700 -0.022 0.000 0.884 268 T N -1.293 113.261 114.554 0.000 0.000 3.086 268 T HA 0.352 4.662 4.350 -0.066 0.000 0.250 268 T C 0.775 175.501 174.700 0.043 0.000 1.074 268 T CA -0.214 61.897 62.100 0.018 0.000 0.988 268 T CB -0.455 68.427 68.868 0.024 0.000 0.988 268 T HN 0.059 nan 8.240 nan 0.000 0.530 269 A N 2.446 125.297 122.820 0.052 0.000 2.440 269 A HA 0.568 4.848 4.320 -0.066 0.000 0.251 269 A C 0.448 178.159 177.584 0.210 0.000 1.089 269 A CA -0.476 51.630 52.037 0.115 0.000 0.779 269 A CB 0.165 19.243 19.000 0.129 0.000 1.022 269 A HN 0.705 nan 8.150 nan 0.000 0.492 270 R N 2.694 123.304 120.500 0.183 0.000 2.711 270 R HA 0.683 4.983 4.340 -0.066 0.000 0.284 270 R C -0.120 176.210 176.300 0.050 0.000 0.968 270 R CA -0.801 55.406 56.100 0.178 0.000 0.924 270 R CB 1.090 31.458 30.300 0.113 0.000 1.162 270 R HN 0.779 nan 8.270 nan 0.000 0.465 271 M N 0.751 120.268 119.600 -0.137 0.000 2.114 271 M HA 0.163 4.603 4.480 -0.066 0.000 0.293 271 M C 0.506 176.787 176.300 -0.031 0.000 1.201 271 M CA -0.237 54.891 55.300 -0.287 0.000 1.107 271 M CB 0.145 32.454 32.600 -0.486 0.000 1.405 271 M HN 0.650 nan 8.290 nan 0.000 0.486 272 Y N 0.388 120.645 120.300 -0.072 0.000 2.173 272 Y HA -0.257 4.254 4.550 -0.065 0.000 0.282 272 Y C 2.448 178.332 175.900 -0.027 0.000 1.192 272 Y CA 0.887 58.964 58.100 -0.038 0.000 1.176 272 Y CB -0.790 37.648 38.460 -0.037 0.000 0.969 272 Y HN 0.983 nan 8.280 nan 0.000 0.519 273 G N -1.271 107.601 108.800 0.119 0.000 2.422 273 G HA2 0.134 4.055 3.960 -0.066 0.000 0.218 273 G HA3 0.134 4.055 3.960 -0.066 0.000 0.218 273 G C 1.470 176.404 174.900 0.056 0.000 1.140 273 G CA 0.916 46.057 45.100 0.068 0.000 0.775 273 G HN 0.594 nan 8.290 nan 0.000 0.545 274 G N -1.029 107.804 108.800 0.055 0.000 2.296 274 G HA2 -0.197 3.724 3.960 -0.066 0.000 0.188 274 G HA3 -0.197 3.724 3.960 -0.066 0.000 0.188 274 G C 0.451 175.390 174.900 0.064 0.000 1.000 274 G CA 0.239 45.374 45.100 0.058 0.000 0.672 274 G HN 0.669 nan 8.290 nan 0.000 0.483 275 R N 1.820 122.356 120.500 0.059 0.000 2.537 275 R HA 0.503 4.804 4.340 -0.066 0.000 0.280 275 R C 1.015 177.437 176.300 0.203 0.000 1.058 275 R CA 0.818 56.972 56.100 0.091 0.000 1.057 275 R CB 0.335 30.676 30.300 0.067 0.000 0.973 275 R HN 0.346 nan 8.270 nan 0.000 0.438 276 T N 1.240 115.900 114.554 0.177 0.000 2.923 276 T HA 0.354 4.664 4.350 -0.066 0.000 0.281 276 T C -1.994 172.725 174.700 0.031 0.000 0.995 276 T CA -1.864 60.334 62.100 0.162 0.000 0.985 276 T CB 1.640 70.535 68.868 0.046 0.000 1.114 276 T HN 0.371 nan 8.240 nan 0.000 0.548 277 P HA 0.016 nan 4.420 nan 0.000 0.217 277 P C 1.767 179.009 177.300 -0.097 0.000 1.150 277 P CA 0.491 63.404 63.100 -0.312 0.000 0.832 277 P CB 0.030 31.500 31.700 -0.383 0.000 0.787 278 L N -0.768 120.418 121.223 -0.062 0.000 2.005 278 L HA -0.080 4.220 4.340 -0.066 0.000 0.207 278 L C 2.360 179.230 176.870 0.000 0.000 1.072 278 L CA 2.058 56.885 54.840 -0.022 0.000 0.744 278 L CB -1.308 40.745 42.059 -0.011 0.000 0.895 278 L HN 0.055 nan 8.230 nan 0.000 0.433 279 G N -1.427 107.381 108.800 0.014 0.000 2.469 279 G HA2 -0.341 3.579 3.960 -0.066 0.000 0.220 279 G HA3 -0.341 3.579 3.960 -0.066 0.000 0.220 279 G C 1.728 176.648 174.900 0.034 0.000 1.136 279 G CA 1.065 46.182 45.100 0.028 0.000 0.759 279 G HN 0.454 nan 8.290 nan 0.000 0.562 280 S N 0.515 116.242 115.700 0.045 0.000 2.371 280 S HA 0.153 4.583 4.470 -0.066 0.000 0.224 280 S C 2.741 177.358 174.600 0.028 0.000 1.029 280 S CA 1.391 59.623 58.200 0.054 0.000 0.978 280 S CB -0.432 62.831 63.200 0.105 0.000 0.833 280 S HN 0.536 nan 8.310 nan 0.000 0.466 281 A N 1.505 124.332 122.820 0.012 0.000 1.972 281 A HA 0.054 4.334 4.320 -0.066 0.000 0.219 281 A C 2.153 179.741 177.584 0.007 0.000 1.169 281 A CA 1.226 53.266 52.037 0.005 0.000 0.635 281 A CB -0.732 18.264 19.000 -0.006 0.000 0.810 281 A HN 0.585 nan 8.150 nan 0.000 0.446 282 L N -0.799 120.430 121.223 0.010 0.000 2.083 282 L HA -0.131 4.169 4.340 -0.066 0.000 0.209 282 L C 1.989 178.865 176.870 0.010 0.000 1.083 282 L CA 0.963 55.809 54.840 0.010 0.000 0.752 282 L CB -0.425 41.641 42.059 0.011 0.000 0.899 282 L HN 0.372 nan 8.230 nan 0.000 0.433 283 L N -0.622 120.609 121.223 0.013 0.000 2.610 283 L HA 0.018 4.319 4.340 -0.066 0.000 0.232 283 L C 0.810 177.686 176.870 0.010 0.000 1.149 283 L CA 0.020 54.867 54.840 0.012 0.000 0.872 283 L CB -0.419 41.649 42.059 0.015 0.000 0.992 283 L HN 0.179 nan 8.230 nan 0.000 0.447 284 R N 0.271 120.777 120.500 0.009 0.000 2.674 284 R HA 0.317 4.617 4.340 -0.066 0.000 0.266 284 R C -1.422 174.881 176.300 0.005 0.000 1.016 284 R CA -1.796 54.308 56.100 0.007 0.000 1.062 284 R CB 0.341 30.646 30.300 0.007 0.000 1.142 284 R HN -0.199 nan 8.270 nan 0.000 0.517 285 P HA -0.115 nan 4.420 nan 0.000 0.213 285 P C -0.058 177.244 177.300 0.003 0.000 1.169 285 P CA 0.660 63.762 63.100 0.003 0.000 0.885 285 P CB 0.035 31.736 31.700 0.002 0.000 0.779 286 N N 1.215 119.916 118.700 0.003 0.000 2.386 286 N HA -0.021 4.679 4.740 -0.066 0.000 0.273 286 N C -1.470 174.042 175.510 0.003 0.000 1.331 286 N CA -0.864 52.187 53.050 0.003 0.000 0.891 286 N CB 0.710 39.198 38.487 0.002 0.000 1.139 286 N HN -0.006 nan 8.380 nan 0.000 0.487 287 P HA -0.143 nan 4.420 nan 0.000 0.218 287 P C 1.266 178.570 177.300 0.006 0.000 1.149 287 P CA 0.538 63.641 63.100 0.005 0.000 0.817 287 P CB 0.231 31.933 31.700 0.005 0.000 0.785 288 I N -0.726 119.848 120.570 0.006 0.000 2.145 288 I HA -0.243 3.888 4.170 -0.066 0.000 0.244 288 I C 2.312 178.434 176.117 0.009 0.000 1.075 288 I CA 1.639 62.944 61.300 0.008 0.000 1.332 288 I CB -1.732 36.272 38.000 0.007 0.000 1.033 288 I HN 0.005 nan 8.210 nan 0.000 0.410 289 L N 0.711 121.936 121.223 0.003 0.000 2.013 289 L HA -0.243 4.057 4.340 -0.066 0.000 0.212 289 L C 2.844 179.714 176.870 0.001 0.000 1.073 289 L CA 1.727 56.566 54.840 -0.001 0.000 0.753 289 L CB -0.837 41.218 42.059 -0.005 0.000 0.890 289 L HN 0.244 nan 8.230 nan 0.000 0.432 290 A N 0.093 122.915 122.820 0.004 0.000 1.873 290 A HA -0.189 4.091 4.320 -0.066 0.000 0.215 290 A C 2.370 179.962 177.584 0.014 0.000 1.186 290 A CA 1.467 53.508 52.037 0.006 0.000 0.616 290 A CB -0.466 18.538 19.000 0.006 0.000 0.823 290 A HN 0.328 nan 8.150 nan 0.000 0.442 291 R N -0.853 119.657 120.500 0.016 0.000 2.094 291 R HA -0.174 4.126 4.340 -0.066 0.000 0.239 291 R C 1.963 178.288 176.300 0.041 0.000 1.137 291 R CA 1.596 57.709 56.100 0.022 0.000 0.943 291 R CB -0.781 29.530 30.300 0.019 0.000 0.850 291 R HN 0.389 nan 8.270 nan 0.000 0.433 292 L N 0.832 122.085 121.223 0.050 0.000 1.971 292 L HA -0.219 4.081 4.340 -0.066 0.000 0.215 292 L C 2.421 179.370 176.870 0.131 0.000 1.072 292 L CA 1.723 56.622 54.840 0.099 0.000 0.758 292 L CB -0.898 41.190 42.059 0.048 0.000 0.889 292 L HN 0.164 nan 8.230 nan 0.000 0.433 293 L N -1.333 119.925 121.223 0.057 0.000 2.043 293 L HA -0.266 4.034 4.340 -0.066 0.000 0.212 293 L C 2.860 179.770 176.870 0.065 0.000 1.075 293 L CA 1.137 56.004 54.840 0.045 0.000 0.752 293 L CB -0.530 41.529 42.059 0.000 0.000 0.891 293 L HN 0.275 nan 8.230 nan 0.000 0.432 294 R N 0.068 120.595 120.500 0.045 0.000 2.082 294 R HA -0.148 4.152 4.340 -0.066 0.000 0.234 294 R C 2.316 178.633 176.300 0.028 0.000 1.136 294 R CA 1.674 57.792 56.100 0.029 0.000 0.935 294 R CB -1.230 29.081 30.300 0.018 0.000 0.842 294 R HN 0.387 nan 8.270 nan 0.000 0.430 295 A N 0.835 123.673 122.820 0.030 0.000 2.084 295 A HA -0.190 4.090 4.320 -0.066 0.000 0.221 295 A C 1.095 178.606 177.584 -0.122 0.000 1.161 295 A CA 1.599 53.617 52.037 -0.031 0.000 0.653 295 A CB -0.614 18.372 19.000 -0.022 0.000 0.802 295 A HN 0.439 nan 8.150 nan 0.000 0.457 296 H N -1.620 117.445 119.070 -0.009 0.000 2.507 296 H HA 0.399 4.916 4.556 -0.064 0.000 0.294 296 H C 1.290 176.612 175.328 -0.009 0.000 1.064 296 H CA 0.416 56.458 56.048 -0.010 0.000 1.138 296 H CB -0.053 29.702 29.762 -0.012 0.000 1.515 296 H HN 0.550 nan 8.280 nan 0.000 0.547 297 G N 0.389 109.216 108.800 0.045 0.000 2.198 297 G HA2 -0.254 3.666 3.960 -0.066 0.000 0.257 297 G HA3 -0.254 3.666 3.960 -0.066 0.000 0.257 297 G C 0.270 175.190 174.900 0.033 0.000 1.042 297 G CA 0.126 45.243 45.100 0.029 0.000 0.791 297 G HN 0.658 nan 8.290 nan 0.000 0.502 298 A N 0.474 123.316 122.820 0.036 0.000 2.347 298 A HA 0.703 4.983 4.320 -0.066 0.000 0.287 298 A C -1.122 176.471 177.584 0.014 0.000 1.199 298 A CA -1.011 51.038 52.037 0.020 0.000 0.851 298 A CB 0.406 19.414 19.000 0.012 0.000 1.118 298 A HN 0.227 nan 8.150 nan 0.000 0.525 299 P HA 0.134 nan 4.420 nan 0.000 0.268 299 P C -0.046 177.260 177.300 0.011 0.000 1.208 299 P CA 0.016 63.123 63.100 0.012 0.000 0.777 299 P CB 0.505 32.213 31.700 0.014 0.000 0.875 300 E N 2.982 123.189 120.200 0.011 0.000 2.373 300 E HA 0.188 4.498 4.350 -0.066 0.000 0.267 300 E C -2.086 174.522 176.600 0.014 0.000 1.032 300 E CA -1.713 54.693 56.400 0.011 0.000 0.889 300 E CB -0.502 29.203 29.700 0.009 0.000 0.984 300 E HN 0.285 nan 8.360 nan 0.000 0.425 301 P HA 0.011 nan 4.420 nan 0.000 0.269 301 P C -1.132 176.179 177.300 0.018 0.000 1.217 301 P CA 0.169 63.280 63.100 0.019 0.000 0.783 301 P CB 0.453 32.165 31.700 0.019 0.000 0.898 302 E N 1.090 121.303 120.200 0.021 0.000 2.103 302 E HA 0.391 4.701 4.350 -0.066 0.000 0.254 302 E C 0.939 177.549 176.600 0.018 0.000 0.940 302 E CA 0.708 57.119 56.400 0.018 0.000 0.771 302 E CB -0.928 28.784 29.700 0.020 0.000 1.153 302 E HN 0.585 nan 8.360 nan 0.000 0.428 303 D N 1.463 121.872 120.400 0.015 0.000 3.470 303 D HA -0.056 4.545 4.640 -0.066 0.000 0.161 303 D C 0.773 177.082 176.300 0.015 0.000 1.030 303 D CA 1.244 55.253 54.000 0.013 0.000 0.977 303 D CB -1.101 39.706 40.800 0.012 0.000 0.484 303 D HN 0.871 nan 8.370 nan 0.000 0.467 304 G N 0.000 108.809 108.800 0.014 0.000 5.446 304 G HA2 0.000 3.920 3.960 -0.066 0.000 0.244 304 G HA3 0.000 3.920 3.960 -0.066 0.000 0.244 304 G CA 0.000 45.109 45.100 0.015 0.000 0.502 304 G HN 0.000 nan 8.290 nan 0.000 0.925