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 2xfc_1_B DATA FIRST_RESID 72 DATA SEQUENCE VYKATRPYLA HcPDcGEGHS cHSPVALERI RNEATDGTLK IQVSLQIGIK DATA SEQUENCE TDDSHDWTKL RYMDNHMPAD AERAGLFVRT SAPcTITGTM GHFILARcPK DATA SEQUENCE GETLTVGFTD SRKISHScTH PFHHDPPVIG REKFHSRPQH GKELPcSTYV DATA SEQUENCE QSTAATTEEI EVHMPPDTPD RTLMSQQSGN VKITVNGQTV RYKcNcGGSN DATA SEQUENCE EGLTTTDKVI NNcKVDQcHA AVTNHKKWQY NSPLVPRNAE LGDRKGKIHI DATA SEQUENCE PFPLANVTcR VPKARNPTVT YGKNQVIMLL YPDHPTLLSY RNXGEEPNYQ DATA SEQUENCE EEWVMHKKEV VLTVPTEGLE VTWGNNEPYK YWPQLS 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 72 V HA 0.000 nan 4.120 nan 0.000 0.244 72 V C 0.000 176.020 176.094 -0.123 0.000 1.182 72 V CA 0.000 62.261 62.300 -0.065 0.000 1.235 72 V CB 0.000 31.728 31.823 -0.158 0.000 1.184 73 Y N 2.168 122.532 120.300 0.107 0.000 2.616 73 Y HA 0.014 4.564 4.550 0.000 0.000 0.296 73 Y C 2.309 178.228 175.900 0.032 0.000 1.154 73 Y CA 1.553 59.681 58.100 0.046 0.000 1.325 73 Y CB -0.071 38.357 38.460 -0.054 0.000 1.007 73 Y HN 0.463 nan 8.280 nan 0.000 0.542 74 K N -0.072 120.407 120.400 0.133 0.000 2.228 74 K HA 0.015 4.335 4.320 0.000 0.000 0.202 74 K C 1.871 178.497 176.600 0.043 0.000 1.051 74 K CA 1.264 57.596 56.287 0.075 0.000 0.960 74 K CB -0.234 32.297 32.500 0.053 0.000 0.743 74 K HN 0.195 nan 8.250 nan 0.000 0.458 75 A N 1.763 124.607 122.820 0.040 0.000 1.956 75 A HA 0.045 4.365 4.320 0.000 0.000 0.212 75 A C 1.407 179.074 177.584 0.139 0.000 1.188 75 A CA 0.858 52.901 52.037 0.009 0.000 0.675 75 A CB -0.415 18.539 19.000 -0.077 0.000 0.845 75 A HN 0.593 nan 8.150 nan 0.000 0.455 76 T N -0.896 113.773 114.554 0.192 0.000 2.847 76 T HA 0.595 4.945 4.350 0.000 0.000 0.279 76 T C -0.158 174.672 174.700 0.217 0.000 0.984 76 T CA -0.534 61.715 62.100 0.249 0.000 0.988 76 T CB 1.010 70.014 68.868 0.227 0.000 1.040 76 T HN 0.699 nan 8.240 nan 0.000 0.528 77 R N -0.298 120.351 120.500 0.249 0.000 2.680 77 R HA 0.654 4.994 4.340 0.000 0.000 0.269 77 R C -3.253 173.210 176.300 0.272 0.000 1.026 77 R CA -2.133 54.087 56.100 0.200 0.000 0.889 77 R CB 0.930 31.320 30.300 0.150 0.000 1.241 77 R HN 0.393 nan 8.270 nan 0.000 0.463 78 P HA 0.142 nan 4.420 nan 0.000 0.274 78 P C -1.465 175.974 177.300 0.232 0.000 1.237 78 P CA -0.096 63.095 63.100 0.151 0.000 0.793 78 P CB 0.343 32.027 31.700 -0.026 0.000 0.977 79 Y N -1.289 119.075 120.300 0.106 0.000 2.644 79 Y HA 0.697 5.247 4.550 0.000 0.000 0.338 79 Y C -1.398 174.551 175.900 0.081 0.000 1.119 79 Y CA -1.665 56.485 58.100 0.084 0.000 1.060 79 Y CB 0.672 39.185 38.460 0.089 0.000 1.294 79 Y HN 0.063 nan 8.280 nan 0.000 0.472 80 L N 2.383 123.757 121.223 0.251 0.000 2.295 80 L HA 0.897 5.237 4.340 0.000 0.000 0.285 80 L C -0.186 176.870 176.870 0.310 0.000 1.035 80 L CA -0.702 54.253 54.840 0.191 0.000 0.806 80 L CB 1.445 43.607 42.059 0.173 0.000 1.214 80 L HN 0.947 nan 8.230 nan 0.000 0.426 81 A N 1.826 124.796 122.820 0.249 0.000 2.566 81 A HA 0.392 4.712 4.320 0.000 0.000 0.292 81 A C -1.152 176.576 177.584 0.240 0.000 1.112 81 A CA -0.617 51.601 52.037 0.301 0.000 0.707 81 A CB 1.235 20.450 19.000 0.359 0.000 1.302 81 A HN 0.767 nan 8.150 nan 0.000 0.409 82 H N 0.009 119.177 119.070 0.164 0.000 2.964 82 H HA 0.275 4.831 4.556 0.000 0.000 0.328 82 H C -0.850 174.537 175.328 0.097 0.000 1.030 82 H CA 0.988 57.087 56.048 0.086 0.000 1.445 82 H CB 0.537 30.339 29.762 0.067 0.000 1.449 82 H HN 0.718 nan 8.280 nan 0.000 0.581 83 c N 9.091 127.328 118.600 -0.605 0.000 2.431 83 c HA 0.306 4.876 4.570 0.000 0.000 0.321 83 c C -1.523 172.200 174.090 -0.611 0.000 1.202 83 c CA -1.700 54.360 56.329 -0.448 0.000 1.398 83 c CB 1.239 43.681 42.510 -0.112 0.000 2.047 83 c HN 0.737 nan 8.230 nan 0.000 0.465 84 P HA 0.058 nan 4.420 nan 0.000 0.225 84 P C -0.182 177.037 177.300 -0.135 0.000 1.156 84 P CA 1.373 64.316 63.100 -0.261 0.000 0.787 84 P CB 0.238 31.792 31.700 -0.242 0.000 0.802 85 D N -0.953 119.373 120.400 -0.124 0.000 2.386 85 D HA 0.150 4.790 4.640 0.000 0.000 0.247 85 D C -0.121 176.177 176.300 -0.004 0.000 1.336 85 D CA -0.494 53.478 54.000 -0.047 0.000 0.976 85 D CB 0.179 40.953 40.800 -0.043 0.000 1.257 85 D HN -0.147 nan 8.370 nan 0.000 0.570 86 c N 2.607 121.221 118.600 0.024 0.000 2.791 86 c HA 0.738 5.308 4.570 0.000 0.000 0.270 86 c C 1.048 175.170 174.090 0.054 0.000 1.257 86 c CA 0.400 56.757 56.329 0.046 0.000 1.699 86 c CB -0.993 41.553 42.510 0.060 0.000 1.904 86 c HN 0.774 nan 8.230 nan 0.000 0.603 87 G N 0.395 109.230 108.800 0.058 0.000 2.542 87 G HA2 0.310 4.270 3.960 0.000 0.000 0.391 87 G HA3 0.310 4.270 3.960 0.000 0.000 0.391 87 G C -0.318 174.638 174.900 0.093 0.000 1.551 87 G CA -0.463 44.674 45.100 0.061 0.000 0.946 87 G HN 0.052 nan 8.290 nan 0.000 0.662 88 E N -0.630 119.608 120.200 0.063 0.000 2.637 88 E HA -0.080 4.270 4.350 0.000 0.000 0.265 88 E C 1.758 178.323 176.600 -0.058 0.000 1.073 88 E CA 2.905 59.340 56.400 0.058 0.000 0.778 88 E CB -1.209 28.572 29.700 0.135 0.000 1.362 88 E HN 2.676 nan 8.360 nan 0.000 0.413 89 G N -0.508 108.240 108.800 -0.086 0.000 2.155 89 G HA2 -0.355 3.605 3.960 0.000 0.000 0.257 89 G HA3 -0.355 3.605 3.960 0.000 0.000 0.257 89 G C -0.086 174.651 174.900 -0.272 0.000 0.983 89 G CA 0.441 45.433 45.100 -0.179 0.000 0.676 89 G HN 0.492 nan 8.290 nan 0.000 0.528 90 H N 0.314 119.382 119.070 -0.003 0.000 2.489 90 H HA 0.544 5.100 4.556 0.000 0.000 0.322 90 H C 0.331 175.654 175.328 -0.007 0.000 1.091 90 H CA 0.205 56.253 56.048 -0.000 0.000 1.291 90 H CB 1.695 31.460 29.762 0.005 0.000 1.436 90 H HN 0.189 nan 8.280 nan 0.000 0.480 91 S N 1.817 117.581 115.700 0.107 0.000 2.580 91 S HA 0.379 4.849 4.470 0.000 0.000 0.274 91 S C 0.257 174.874 174.600 0.030 0.000 1.329 91 S CA -0.396 57.835 58.200 0.051 0.000 1.036 91 S CB -0.053 63.210 63.200 0.105 0.000 0.919 91 S HN 0.826 nan 8.310 nan 0.000 0.515 92 c N 3.942 122.523 118.600 -0.031 0.000 3.321 92 c HA 0.553 5.123 4.570 0.000 0.000 0.329 92 c C -1.102 172.912 174.090 -0.127 0.000 1.394 92 c CA -0.980 55.312 56.329 -0.061 0.000 1.291 92 c CB 0.575 43.113 42.510 0.047 0.000 1.606 92 c HN 0.903 nan 8.230 nan 0.000 0.463 93 H N 1.905 121.050 119.070 0.125 0.000 3.008 93 H HA 0.361 4.917 4.556 0.000 0.000 0.268 93 H C 0.410 175.797 175.328 0.098 0.000 1.323 93 H CA 0.546 56.669 56.048 0.125 0.000 1.401 93 H CB 1.006 30.840 29.762 0.121 0.000 1.556 93 H HN 0.743 nan 8.280 nan 0.000 0.502 94 S N 4.053 119.836 115.700 0.139 0.000 2.545 94 S HA 0.142 4.612 4.470 0.000 0.000 0.275 94 S C -1.443 173.195 174.600 0.063 0.000 1.299 94 S CA -1.357 56.899 58.200 0.094 0.000 1.048 94 S CB 0.955 64.189 63.200 0.057 0.000 0.938 94 S HN 0.405 nan 8.310 nan 0.000 0.496 95 P HA 0.138 nan 4.420 nan 0.000 0.255 95 P C 0.313 177.596 177.300 -0.028 0.000 1.248 95 P CA 0.248 63.374 63.100 0.044 0.000 0.807 95 P CB 0.260 32.050 31.700 0.149 0.000 1.150 96 V N -0.768 119.153 119.914 0.011 0.000 2.925 96 V HA 0.533 4.653 4.120 0.000 0.000 0.361 96 V C 0.241 176.281 176.094 -0.090 0.000 1.361 96 V CA -0.696 61.573 62.300 -0.051 0.000 1.184 96 V CB -0.336 31.560 31.823 0.121 0.000 1.245 96 V HN 0.030 nan 8.190 nan 0.000 0.575 97 A N 1.168 123.928 122.820 -0.101 0.000 2.511 97 A HA 0.490 4.810 4.320 0.000 0.000 0.242 97 A C -0.071 177.414 177.584 -0.165 0.000 1.069 97 A CA 0.222 52.209 52.037 -0.083 0.000 0.763 97 A CB 0.088 19.070 19.000 -0.029 0.000 1.001 97 A HN 0.577 nan 8.150 nan 0.000 0.498 98 L N 2.662 123.753 121.223 -0.219 0.000 2.290 98 L HA 0.222 4.562 4.340 0.000 0.000 0.284 98 L C 1.024 177.682 176.870 -0.353 0.000 1.078 98 L CA -0.416 54.170 54.840 -0.423 0.000 0.815 98 L CB 0.869 42.462 42.059 -0.776 0.000 1.162 98 L HN 0.843 nan 8.230 nan 0.000 0.435 99 E N 2.657 122.695 120.200 -0.270 0.000 2.094 99 E HA 0.166 4.516 4.350 0.000 0.000 0.193 99 E C 0.343 176.873 176.600 -0.117 0.000 0.950 99 E CA 0.542 56.864 56.400 -0.130 0.000 0.842 99 E CB 0.578 30.182 29.700 -0.159 0.000 0.816 99 E HN 0.454 nan 8.360 nan 0.000 0.465 100 R N 0.065 120.454 120.500 -0.186 0.000 2.561 100 R HA 0.405 4.745 4.340 0.000 0.000 0.266 100 R C -1.569 174.619 176.300 -0.187 0.000 1.091 100 R CA -0.350 55.676 56.100 -0.122 0.000 0.927 100 R CB 1.119 31.398 30.300 -0.035 0.000 1.240 100 R HN -0.079 nan 8.270 nan 0.000 0.449 101 I N 3.955 124.401 120.570 -0.206 0.000 2.355 101 I HA 0.454 4.624 4.170 0.000 0.000 0.288 101 I C -0.044 175.980 176.117 -0.155 0.000 0.999 101 I CA -0.664 60.436 61.300 -0.332 0.000 1.163 101 I CB 1.756 39.292 38.000 -0.773 0.000 1.316 101 I HN 0.352 nan 8.210 nan 0.000 0.454 102 R N 4.658 125.100 120.500 -0.097 0.000 2.294 102 R HA 0.358 4.698 4.340 0.000 0.000 0.319 102 R C -0.055 176.341 176.300 0.159 0.000 0.984 102 R CA -0.415 55.716 56.100 0.052 0.000 0.861 102 R CB 0.908 31.228 30.300 0.033 0.000 1.104 102 R HN 0.762 nan 8.270 nan 0.000 0.451 103 N N 0.707 119.575 118.700 0.281 0.000 2.571 103 N HA 0.070 4.810 4.740 0.000 0.000 0.298 103 N C -0.551 175.112 175.510 0.255 0.000 1.671 103 N CA -0.338 52.912 53.050 0.333 0.000 0.900 103 N CB 0.824 39.574 38.487 0.438 0.000 1.365 103 N HN 0.437 nan 8.380 nan 0.000 0.493 104 E N 0.583 120.937 120.200 0.256 0.000 2.299 104 E HA 0.108 4.458 4.350 0.000 0.000 0.193 104 E C 0.520 177.115 176.600 -0.008 0.000 0.998 104 E CA 0.146 56.615 56.400 0.115 0.000 0.851 104 E CB 0.288 30.055 29.700 0.111 0.000 0.795 104 E HN 0.543 nan 8.360 nan 0.000 0.492 105 A N 1.518 124.287 122.820 -0.086 0.000 2.484 105 A HA 0.088 4.408 4.320 0.000 0.000 0.268 105 A C 1.458 179.016 177.584 -0.043 0.000 1.114 105 A CA 0.211 52.134 52.037 -0.190 0.000 0.780 105 A CB -0.106 18.718 19.000 -0.294 0.000 1.061 105 A HN 0.286 nan 8.150 nan 0.000 0.505 106 T N -0.079 114.444 114.554 -0.051 0.000 2.962 106 T HA -0.148 4.202 4.350 0.000 0.000 0.270 106 T C 1.055 175.745 174.700 -0.018 0.000 1.088 106 T CA 1.290 63.377 62.100 -0.022 0.000 1.127 106 T CB -0.281 68.575 68.868 -0.020 0.000 0.883 106 T HN 0.749 nan 8.240 nan 0.000 0.493 107 D N 1.457 121.844 120.400 -0.020 0.000 2.371 107 D HA 0.109 4.749 4.640 0.000 0.000 0.221 107 D C 1.730 178.031 176.300 0.001 0.000 0.986 107 D CA 0.871 54.866 54.000 -0.009 0.000 0.899 107 D CB -0.789 40.009 40.800 -0.002 0.000 0.902 107 D HN 0.649 nan 8.370 nan 0.000 0.530 108 G N -0.372 108.447 108.800 0.031 0.000 2.194 108 G HA2 -0.248 3.712 3.960 0.000 0.000 0.236 108 G HA3 -0.248 3.712 3.960 0.000 0.000 0.236 108 G C 0.398 175.399 174.900 0.168 0.000 0.987 108 G CA 0.236 45.389 45.100 0.089 0.000 0.635 108 G HN 0.456 nan 8.290 nan 0.000 0.520 109 T N 1.894 116.531 114.554 0.139 0.000 2.902 109 T HA 0.475 4.825 4.350 0.000 0.000 0.301 109 T C 0.592 175.455 174.700 0.272 0.000 1.012 109 T CA 0.321 62.526 62.100 0.175 0.000 1.151 109 T CB 1.115 70.091 68.868 0.181 0.000 0.946 109 T HN 0.360 nan 8.240 nan 0.000 0.542 110 L N 3.565 124.860 121.223 0.119 0.000 2.282 110 L HA 0.461 4.801 4.340 0.000 0.000 0.288 110 L C 0.500 177.272 176.870 -0.163 0.000 1.033 110 L CA -0.665 54.185 54.840 0.017 0.000 0.807 110 L CB 1.235 43.224 42.059 -0.117 0.000 1.209 110 L HN 0.478 nan 8.230 nan 0.000 0.423 111 K N 4.728 124.908 120.400 -0.366 0.000 2.292 111 K HA 0.517 4.837 4.320 0.000 0.000 0.270 111 K C -0.957 175.506 176.600 -0.229 0.000 1.062 111 K CA -0.412 55.575 56.287 -0.500 0.000 0.916 111 K CB 0.536 32.373 32.500 -1.105 0.000 1.166 111 K HN 0.491 nan 8.250 nan 0.000 0.458 112 I N 3.444 123.918 120.570 -0.160 0.000 2.336 112 I HA 0.179 4.349 4.170 0.000 0.000 0.292 112 I C -0.008 175.991 176.117 -0.197 0.000 0.991 112 I CA -0.616 60.566 61.300 -0.197 0.000 1.227 112 I CB 1.710 39.567 38.000 -0.239 0.000 1.366 112 I HN 0.514 nan 8.210 nan 0.000 0.466 113 Q N 5.470 125.079 119.800 -0.319 0.000 2.290 113 Q HA 0.617 4.957 4.340 0.000 0.000 0.259 113 Q C -1.529 174.189 176.000 -0.469 0.000 0.941 113 Q CA -0.452 54.989 55.803 -0.603 0.000 0.912 113 Q CB 2.283 30.612 28.738 -0.682 0.000 1.244 113 Q HN 0.584 nan 8.270 nan 0.000 0.441 114 V N 2.385 122.031 119.914 -0.446 0.000 3.046 114 V HA 0.267 4.387 4.120 0.000 0.000 0.316 114 V C 0.827 176.742 176.094 -0.300 0.000 1.104 114 V CA 0.286 62.390 62.300 -0.326 0.000 1.006 114 V CB 2.204 33.868 31.823 -0.266 0.000 1.058 114 V HN 1.035 nan 8.190 nan 0.000 0.440 115 S N 3.537 119.014 115.700 -0.371 0.000 2.453 115 S HA 0.016 4.486 4.470 0.000 0.000 0.231 115 S C 0.574 174.930 174.600 -0.406 0.000 1.005 115 S CA 0.918 58.692 58.200 -0.709 0.000 0.949 115 S CB -0.662 62.014 63.200 -0.874 0.000 0.774 115 S HN 0.711 nan 8.310 nan 0.000 0.510 116 L N -0.464 120.615 121.223 -0.240 0.000 2.469 116 L HA 0.644 4.984 4.340 0.000 0.000 0.253 116 L C -0.260 176.455 176.870 -0.258 0.000 1.143 116 L CA -0.825 53.878 54.840 -0.229 0.000 0.804 116 L CB 0.043 41.893 42.059 -0.349 0.000 1.214 116 L HN 0.019 nan 8.230 nan 0.000 0.476 117 Q N 0.753 120.371 119.800 -0.304 0.000 2.309 117 Q HA 0.613 4.953 4.340 0.000 0.000 0.270 117 Q C -1.397 174.430 176.000 -0.289 0.000 1.023 117 Q CA -0.372 55.210 55.803 -0.368 0.000 0.758 117 Q CB 2.072 30.577 28.738 -0.389 0.000 1.247 117 Q HN 0.538 nan 8.270 nan 0.000 0.455 118 I N 0.744 121.175 120.570 -0.231 0.000 2.396 118 I HA 0.432 4.602 4.170 0.000 0.000 0.292 118 I C 1.223 177.248 176.117 -0.153 0.000 0.999 118 I CA 0.155 61.364 61.300 -0.152 0.000 1.310 118 I CB 1.315 39.273 38.000 -0.070 0.000 1.404 118 I HN 0.878 nan 8.210 nan 0.000 0.496 119 G N 4.822 113.554 108.800 -0.113 0.000 2.157 119 G HA2 -0.220 3.740 3.960 0.000 0.000 0.248 119 G HA3 -0.220 3.740 3.960 0.000 0.000 0.248 119 G C -0.250 174.524 174.900 -0.210 0.000 0.979 119 G CA -0.299 44.758 45.100 -0.072 0.000 0.650 119 G HN 0.443 nan 8.290 nan 0.000 0.529 120 I N 0.144 120.520 120.570 -0.323 0.000 2.533 120 I HA 0.489 4.659 4.170 0.000 0.000 0.290 120 I C 0.220 176.187 176.117 -0.250 0.000 1.056 120 I CA -0.828 60.220 61.300 -0.419 0.000 1.057 120 I CB 1.999 39.583 38.000 -0.693 0.000 1.240 120 I HN 0.004 nan 8.210 nan 0.000 0.423 121 K N 1.670 121.958 120.400 -0.187 0.000 2.098 121 K HA 0.358 4.678 4.320 0.000 0.000 0.244 121 K C 1.141 177.677 176.600 -0.107 0.000 1.014 121 K CA -0.153 56.062 56.287 -0.121 0.000 0.917 121 K CB 0.865 33.315 32.500 -0.084 0.000 1.072 121 K HN 0.773 nan 8.250 nan 0.000 0.477 122 T N -2.102 112.401 114.554 -0.085 0.000 2.881 122 T HA -0.162 4.188 4.350 0.000 0.000 0.270 122 T C 1.049 175.720 174.700 -0.048 0.000 1.068 122 T CA 1.636 63.692 62.100 -0.072 0.000 1.131 122 T CB -0.418 68.404 68.868 -0.076 0.000 0.871 122 T HN 0.705 nan 8.240 nan 0.000 0.479 123 D N 1.072 121.447 120.400 -0.041 0.000 2.336 123 D HA 0.061 4.701 4.640 0.000 0.000 0.229 123 D C 0.513 176.805 176.300 -0.014 0.000 1.061 123 D CA 0.223 54.209 54.000 -0.022 0.000 0.875 123 D CB -0.466 40.324 40.800 -0.017 0.000 0.904 123 D HN 0.436 nan 8.370 nan 0.000 0.525 124 D N -1.009 119.373 120.400 -0.031 0.000 2.653 124 D HA -0.196 4.444 4.640 0.000 0.000 0.184 124 D C -0.082 176.183 176.300 -0.057 0.000 0.993 124 D CA 1.312 55.297 54.000 -0.026 0.000 1.027 124 D CB -1.936 38.886 40.800 0.036 0.000 1.089 124 D HN 0.516 nan 8.370 nan 0.000 0.447 125 S N 0.833 116.514 115.700 -0.030 0.000 2.560 125 S HA 0.103 4.573 4.470 0.000 0.000 0.284 125 S C 0.149 174.715 174.600 -0.056 0.000 1.327 125 S CA -0.152 58.059 58.200 0.019 0.000 1.055 125 S CB 0.821 64.038 63.200 0.028 0.000 0.868 125 S HN 0.167 nan 8.310 nan 0.000 0.506 126 H N 2.150 121.220 119.070 0.002 0.000 2.742 126 H HA 0.335 4.891 4.556 0.000 0.000 0.302 126 H C -0.672 174.667 175.328 0.018 0.000 1.069 126 H CA 0.054 56.099 56.048 -0.005 0.000 1.446 126 H CB 0.775 30.551 29.762 0.024 0.000 1.462 126 H HN 0.671 nan 8.280 nan 0.000 0.499 127 D N 4.932 125.372 120.400 0.066 0.000 2.478 127 D HA -0.041 4.599 4.640 0.000 0.000 0.240 127 D C 1.079 177.389 176.300 0.016 0.000 1.364 127 D CA -0.633 53.384 54.000 0.028 0.000 0.987 127 D CB 0.546 41.309 40.800 -0.063 0.000 1.328 127 D HN 0.673 nan 8.370 nan 0.000 0.584 128 W N 3.406 124.716 121.300 0.016 0.000 2.392 128 W HA -0.156 4.504 4.660 0.000 0.000 0.279 128 W C 0.857 177.380 176.519 0.007 0.000 1.225 128 W CA 1.556 58.910 57.345 0.015 0.000 1.233 128 W CB -1.391 28.088 29.460 0.031 0.000 1.122 128 W HN 0.396 nan 8.180 nan 0.000 0.561 129 T N -1.458 112.663 114.554 -0.722 0.000 3.113 129 T HA 0.090 4.440 4.350 0.000 0.000 0.256 129 T C 0.768 175.300 174.700 -0.280 0.000 1.131 129 T CA 0.324 62.029 62.100 -0.657 0.000 1.074 129 T CB 0.001 68.367 68.868 -0.837 0.000 0.944 129 T HN -0.166 nan 8.240 nan 0.000 0.516 130 K N 0.699 120.985 120.400 -0.189 0.000 2.185 130 K HA 0.731 5.051 4.320 0.000 0.000 0.240 130 K C -1.045 175.503 176.600 -0.087 0.000 0.983 130 K CA -0.939 55.280 56.287 -0.113 0.000 0.873 130 K CB 2.413 34.849 32.500 -0.108 0.000 1.118 130 K HN 0.251 nan 8.250 nan 0.000 0.441 131 L N 0.982 122.164 121.223 -0.070 0.000 2.455 131 L HA 0.480 4.820 4.340 0.000 0.000 0.264 131 L C -1.220 175.611 176.870 -0.065 0.000 0.968 131 L CA -0.697 54.087 54.840 -0.094 0.000 0.827 131 L CB 1.929 43.929 42.059 -0.097 0.000 1.317 131 L HN 0.652 nan 8.230 nan 0.000 0.407 132 R N 3.300 123.727 120.500 -0.122 0.000 2.437 132 R HA 0.625 4.965 4.340 0.000 0.000 0.310 132 R C -1.864 174.371 176.300 -0.108 0.000 0.955 132 R CA -0.631 55.404 56.100 -0.108 0.000 0.851 132 R CB 1.446 31.659 30.300 -0.145 0.000 1.161 132 R HN 0.603 nan 8.270 nan 0.000 0.446 133 Y N 0.657 120.828 120.300 -0.215 0.000 2.576 133 Y HA 0.550 5.100 4.550 0.000 0.000 0.346 133 Y C -0.739 175.105 175.900 -0.095 0.000 1.018 133 Y CA -1.926 56.034 58.100 -0.232 0.000 1.050 133 Y CB 1.586 39.816 38.460 -0.383 0.000 1.280 133 Y HN 0.549 nan 8.280 nan 0.000 0.474 134 M N 3.821 123.385 119.600 -0.059 0.000 2.193 134 M HA 0.172 4.652 4.480 0.000 0.000 0.342 134 M C -0.828 175.448 176.300 -0.041 0.000 1.413 134 M CA 0.051 55.306 55.300 -0.075 0.000 1.191 134 M CB -0.196 32.425 32.600 0.035 0.000 1.633 134 M HN 0.732 nan 8.290 nan 0.000 0.458 135 D N 5.667 125.948 120.400 -0.199 0.000 2.500 135 D HA 0.125 4.765 4.640 0.000 0.000 0.219 135 D C -0.027 176.273 176.300 -0.001 0.000 1.137 135 D CA 0.257 54.225 54.000 -0.054 0.000 0.946 135 D CB 0.134 40.837 40.800 -0.162 0.000 1.022 135 D HN 0.809 nan 8.370 nan 0.000 0.518 136 N N 1.649 120.376 118.700 0.044 0.000 3.348 136 N HA -0.427 4.313 4.740 0.000 0.000 0.192 136 N C 1.438 176.957 175.510 0.014 0.000 0.298 136 N CA 2.839 55.911 53.050 0.036 0.000 2.113 136 N CB -1.183 37.327 38.487 0.038 0.000 1.347 136 N HN 0.686 nan 8.380 nan 0.000 0.389 137 H N 0.120 119.190 119.070 0.000 0.000 2.399 137 H HA 0.444 5.000 4.556 0.000 0.000 0.300 137 H C 1.351 176.670 175.328 -0.015 0.000 1.048 137 H CA 1.519 57.563 56.048 -0.007 0.000 1.370 137 H CB 0.241 29.997 29.762 -0.010 0.000 1.428 137 H HN 0.221 nan 8.280 nan 0.000 0.534 138 M N 0.009 119.588 119.600 -0.035 0.000 2.591 138 M HA 0.420 4.900 4.480 0.000 0.000 0.306 138 M C -2.966 173.270 176.300 -0.108 0.000 1.190 138 M CA -2.961 52.307 55.300 -0.053 0.000 0.889 138 M CB 2.138 34.710 32.600 -0.048 0.000 1.728 138 M HN 0.021 nan 8.290 nan 0.000 0.458 139 P HA 0.403 nan 4.420 nan 0.000 0.271 139 P C -1.296 175.836 177.300 -0.280 0.000 1.218 139 P CA -0.246 62.726 63.100 -0.213 0.000 0.780 139 P CB 0.614 32.233 31.700 -0.134 0.000 0.901 140 A N 1.765 124.277 122.820 -0.514 0.000 2.469 140 A HA 0.583 4.903 4.320 0.000 0.000 0.299 140 A C -0.967 176.423 177.584 -0.323 0.000 1.098 140 A CA -0.586 51.195 52.037 -0.428 0.000 0.737 140 A CB 0.905 19.634 19.000 -0.451 0.000 1.312 140 A HN 0.381 nan 8.150 nan 0.000 0.414 141 D N 0.498 120.856 120.400 -0.070 0.000 2.255 141 D HA 0.634 5.274 4.640 0.000 0.000 0.249 141 D C 0.015 176.447 176.300 0.220 0.000 1.078 141 D CA 0.671 54.696 54.000 0.042 0.000 0.896 141 D CB 1.776 42.577 40.800 0.001 0.000 1.194 141 D HN 0.808 nan 8.370 nan 0.000 0.429 142 A N 1.735 124.684 122.820 0.215 0.000 2.566 142 A HA 0.485 4.805 4.320 0.000 0.000 0.292 142 A C -0.583 177.058 177.584 0.095 0.000 1.112 142 A CA -0.755 51.416 52.037 0.224 0.000 0.707 142 A CB 1.438 20.633 19.000 0.325 0.000 1.302 142 A HN 0.310 nan 8.150 nan 0.000 0.409 143 E N 0.836 121.085 120.200 0.083 0.000 2.331 143 E HA 0.162 4.512 4.350 0.000 0.000 0.272 143 E C 0.647 177.266 176.600 0.032 0.000 1.036 143 E CA -0.508 55.907 56.400 0.026 0.000 0.864 143 E CB 1.329 31.040 29.700 0.018 0.000 1.035 143 E HN 0.657 nan 8.360 nan 0.000 0.408 144 R N 2.339 122.833 120.500 -0.011 0.000 2.148 144 R HA -0.060 4.280 4.340 0.000 0.000 0.223 144 R C 1.562 177.892 176.300 0.050 0.000 1.088 144 R CA 1.182 57.290 56.100 0.013 0.000 0.985 144 R CB -0.057 30.247 30.300 0.006 0.000 0.880 144 R HN 0.529 nan 8.270 nan 0.000 0.451 145 A N 0.047 122.889 122.820 0.037 0.000 1.972 145 A HA -0.062 4.258 4.320 0.000 0.000 0.219 145 A C 2.159 179.795 177.584 0.086 0.000 1.169 145 A CA 1.586 53.658 52.037 0.058 0.000 0.635 145 A CB -0.750 18.269 19.000 0.031 0.000 0.810 145 A HN 0.491 nan 8.150 nan 0.000 0.446 146 G N -1.070 107.789 108.800 0.099 0.000 2.650 146 G HA2 0.243 4.203 3.960 0.000 0.000 0.214 146 G HA3 0.243 4.203 3.960 0.000 0.000 0.214 146 G C 0.552 175.597 174.900 0.243 0.000 1.136 146 G CA 0.236 45.425 45.100 0.148 0.000 0.789 146 G HN 0.455 nan 8.290 nan 0.000 0.536 147 L N 1.645 122.975 121.223 0.179 0.000 2.410 147 L HA 0.552 4.892 4.340 0.000 0.000 0.273 147 L C -0.547 176.435 176.870 0.186 0.000 1.152 147 L CA -0.633 54.285 54.840 0.130 0.000 0.855 147 L CB 0.223 42.305 42.059 0.039 0.000 1.129 147 L HN 0.175 nan 8.230 nan 0.000 0.463 148 F N 3.672 123.643 119.950 0.035 0.000 2.588 148 F HA 0.837 5.364 4.527 0.000 0.000 0.310 148 F C -1.416 174.382 175.800 -0.003 0.000 1.082 148 F CA -1.158 56.848 58.000 0.011 0.000 0.929 148 F CB 1.302 40.306 39.000 0.006 0.000 1.254 148 F HN 0.129 nan 8.300 nan 0.000 0.455 149 V N 2.989 122.983 119.914 0.133 0.000 2.588 149 V HA 0.774 4.894 4.120 0.000 0.000 0.304 149 V C -0.787 175.375 176.094 0.112 0.000 1.042 149 V CA -0.816 61.503 62.300 0.031 0.000 0.877 149 V CB 1.946 33.741 31.823 -0.046 0.000 0.996 149 V HN 1.009 nan 8.190 nan 0.000 0.425 150 R N 1.342 121.904 120.500 0.103 0.000 2.643 150 R HA 0.772 5.112 4.340 0.000 0.000 0.269 150 R C -0.137 176.201 176.300 0.064 0.000 1.037 150 R CA -0.263 55.896 56.100 0.098 0.000 0.894 150 R CB 2.008 32.396 30.300 0.147 0.000 1.238 150 R HN 0.635 nan 8.270 nan 0.000 0.459 151 T N -1.575 113.012 114.554 0.055 0.000 3.166 151 T HA 0.095 4.445 4.350 0.000 0.000 0.182 151 T C 1.527 176.267 174.700 0.066 0.000 0.810 151 T CA 0.682 62.823 62.100 0.067 0.000 1.441 151 T CB -0.679 68.234 68.868 0.074 0.000 2.201 151 T HN 0.590 nan 8.240 nan 0.000 0.414 152 S N 1.112 116.847 115.700 0.057 0.000 2.486 152 S HA 0.671 5.141 4.470 0.000 0.000 0.220 152 S C 0.634 175.255 174.600 0.034 0.000 1.011 152 S CA -0.038 58.188 58.200 0.043 0.000 0.921 152 S CB -0.236 62.985 63.200 0.035 0.000 0.785 152 S HN 1.071 nan 8.310 nan 0.000 0.517 153 A N 1.117 123.959 122.820 0.037 0.000 2.593 153 A HA 0.798 5.118 4.320 0.000 0.000 0.290 153 A C -3.289 174.317 177.584 0.035 0.000 1.126 153 A CA -1.951 50.103 52.037 0.028 0.000 0.695 153 A CB 0.290 19.304 19.000 0.023 0.000 1.290 153 A HN 0.145 nan 8.150 nan 0.000 0.414 154 P HA 0.331 nan 4.420 nan 0.000 0.269 154 P C -0.486 176.837 177.300 0.039 0.000 1.209 154 P CA -0.069 63.057 63.100 0.043 0.000 0.776 154 P CB 0.270 31.985 31.700 0.025 0.000 0.876 155 c N 1.509 120.134 118.600 0.042 0.000 2.335 155 c HA 0.437 5.007 4.570 0.000 0.000 0.363 155 c C 0.547 174.650 174.090 0.021 0.000 1.198 155 c CA -0.100 56.241 56.329 0.019 0.000 2.279 155 c CB 0.716 43.220 42.510 -0.010 0.000 2.334 155 c HN 0.468 nan 8.230 nan 0.000 0.559 156 T N 2.516 117.076 114.554 0.010 0.000 2.753 156 T HA 0.392 4.742 4.350 0.000 0.000 0.297 156 T C -0.125 174.569 174.700 -0.009 0.000 0.981 156 T CA 0.132 62.238 62.100 0.009 0.000 0.956 156 T CB -0.091 68.785 68.868 0.012 0.000 0.936 156 T HN 0.360 nan 8.240 nan 0.000 0.463 157 I N 3.772 124.338 120.570 -0.007 0.000 2.452 157 I HA 0.129 4.299 4.170 0.000 0.000 0.287 157 I C 1.793 177.886 176.117 -0.041 0.000 1.079 157 I CA -0.217 61.064 61.300 -0.032 0.000 1.387 157 I CB 0.957 38.947 38.000 -0.016 0.000 1.404 157 I HN 0.705 nan 8.210 nan 0.000 0.522 158 T N 1.160 115.665 114.554 -0.082 0.000 3.044 158 T HA 0.364 4.714 4.350 0.000 0.000 0.250 158 T C 0.663 175.280 174.700 -0.137 0.000 1.081 158 T CA 0.043 62.090 62.100 -0.088 0.000 1.040 158 T CB 0.379 69.202 68.868 -0.075 0.000 0.962 158 T HN 0.767 nan 8.240 nan 0.000 0.506 159 G N 0.824 109.492 108.800 -0.220 0.000 2.633 159 G HA2 0.491 4.451 3.960 0.000 0.000 0.299 159 G HA3 0.491 4.451 3.960 0.000 0.000 0.299 159 G C -1.206 173.530 174.900 -0.274 0.000 1.501 159 G CA -0.414 44.514 45.100 -0.286 0.000 0.887 159 G HN 0.520 nan 8.290 nan 0.000 0.561 160 T N -1.278 113.331 114.554 0.092 0.000 2.971 160 T HA 0.743 5.093 4.350 0.000 0.000 0.304 160 T C -0.776 174.178 174.700 0.424 0.000 1.038 160 T CA -0.780 61.461 62.100 0.235 0.000 1.007 160 T CB 2.071 71.005 68.868 0.111 0.000 1.055 160 T HN 1.191 nan 8.240 nan 0.000 0.451 161 M N 2.687 122.548 119.600 0.435 0.000 2.331 161 M HA 0.547 5.027 4.480 0.000 0.000 0.249 161 M C 0.374 176.785 176.300 0.185 0.000 1.010 161 M CA 1.242 56.672 55.300 0.217 0.000 0.939 161 M CB 0.879 33.514 32.600 0.059 0.000 2.126 161 M HN 1.572 nan 8.290 nan 0.000 0.472 162 G N 3.355 112.148 108.800 -0.010 0.000 2.622 162 G HA2 -0.300 3.660 3.960 0.000 0.000 0.307 162 G HA3 -0.300 3.660 3.960 0.000 0.000 0.307 162 G C 0.542 175.377 174.900 -0.108 0.000 1.226 162 G CA 0.497 45.561 45.100 -0.060 0.000 0.997 162 G HN 0.882 nan 8.290 nan 0.000 0.551 163 H N 0.354 119.445 119.070 0.034 0.000 2.556 163 H HA 0.238 4.794 4.556 0.000 0.000 0.268 163 H C 0.628 175.622 175.328 -0.557 0.000 0.996 163 H CA 0.937 56.792 56.048 -0.323 0.000 1.157 163 H CB -0.110 29.347 29.762 -0.508 0.000 1.355 163 H HN 0.230 nan 8.280 nan 0.000 0.597 164 F N 0.429 120.448 119.950 0.115 0.000 2.443 164 F HA 0.447 4.974 4.527 0.000 0.000 0.335 164 F C 0.116 175.997 175.800 0.135 0.000 1.104 164 F CA -0.816 57.263 58.000 0.130 0.000 1.013 164 F CB 1.579 40.717 39.000 0.231 0.000 1.136 164 F HN -0.248 nan 8.300 nan 0.000 0.470 165 I N 3.800 124.446 120.570 0.127 0.000 2.545 165 I HA 0.369 4.539 4.170 0.000 0.000 0.292 165 I C -1.091 174.920 176.117 -0.178 0.000 1.040 165 I CA -0.521 60.746 61.300 -0.054 0.000 1.068 165 I CB 2.054 39.995 38.000 -0.098 0.000 1.251 165 I HN 0.350 nan 8.210 nan 0.000 0.424 166 L N 5.601 126.629 121.223 -0.324 0.000 2.296 166 L HA 0.872 5.212 4.340 0.000 0.000 0.286 166 L C -0.188 176.570 176.870 -0.187 0.000 1.023 166 L CA -0.477 54.174 54.840 -0.316 0.000 0.812 166 L CB 1.602 43.372 42.059 -0.481 0.000 1.223 166 L HN 0.746 nan 8.230 nan 0.000 0.421 167 A N 4.075 126.818 122.820 -0.129 0.000 2.515 167 A HA 0.705 5.025 4.320 0.000 0.000 0.298 167 A C -0.954 176.598 177.584 -0.053 0.000 1.059 167 A CA -0.748 51.235 52.037 -0.090 0.000 0.698 167 A CB 1.723 20.661 19.000 -0.103 0.000 1.289 167 A HN 0.719 nan 8.150 nan 0.000 0.404 168 R N 0.890 121.375 120.500 -0.025 0.000 2.239 168 R HA 0.482 4.822 4.340 0.000 0.000 0.332 168 R C -1.291 175.016 176.300 0.011 0.000 0.988 168 R CA -0.176 55.932 56.100 0.013 0.000 0.859 168 R CB 0.987 31.300 30.300 0.021 0.000 1.148 168 R HN 0.711 nan 8.270 nan 0.000 0.482 169 c N 4.592 123.202 118.600 0.018 0.000 2.435 169 c HA 0.547 5.117 4.570 0.000 0.000 0.333 169 c C -1.673 172.517 174.090 0.167 0.000 1.202 169 c CA -1.572 54.761 56.329 0.007 0.000 1.830 169 c CB 1.633 44.010 42.510 -0.222 0.000 2.326 169 c HN 0.615 nan 8.230 nan 0.000 0.507 170 P HA 0.160 nan 4.420 nan 0.000 0.277 170 P C -0.898 176.497 177.300 0.158 0.000 1.271 170 P CA -0.500 62.663 63.100 0.105 0.000 0.795 170 P CB 0.511 32.244 31.700 0.056 0.000 1.101 171 K N -0.130 120.293 120.400 0.038 0.000 2.484 171 K HA 0.360 4.680 4.320 0.000 0.000 0.280 171 K C 0.228 176.836 176.600 0.015 0.000 1.013 171 K CA 0.516 56.785 56.287 -0.030 0.000 1.029 171 K CB -0.495 31.948 32.500 -0.095 0.000 0.902 171 K HN 0.765 nan 8.250 nan 0.000 0.481 172 G N 2.330 111.131 108.800 0.002 0.000 2.645 172 G HA2 0.196 4.156 3.960 0.000 0.000 0.292 172 G HA3 0.196 4.156 3.960 0.000 0.000 0.292 172 G C -0.729 174.169 174.900 -0.002 0.000 1.415 172 G CA -0.511 44.606 45.100 0.028 0.000 0.785 172 G HN 0.553 nan 8.290 nan 0.000 0.483 173 E N -0.777 119.456 120.200 0.054 0.000 2.539 173 E HA 0.164 4.514 4.350 0.000 0.000 0.215 173 E C 0.698 177.368 176.600 0.117 0.000 0.965 173 E CA 0.661 57.111 56.400 0.083 0.000 1.019 173 E CB 1.405 31.156 29.700 0.085 0.000 1.059 173 E HN 0.663 nan 8.360 nan 0.000 0.496 174 T N -1.487 113.146 114.554 0.132 0.000 2.883 174 T HA 0.715 5.065 4.350 0.000 0.000 0.296 174 T C -0.685 174.120 174.700 0.175 0.000 1.117 174 T CA -0.829 61.365 62.100 0.156 0.000 1.006 174 T CB 2.077 71.007 68.868 0.104 0.000 1.191 174 T HN -0.018 nan 8.240 nan 0.000 0.508 175 L N 1.108 122.427 121.223 0.160 0.000 2.406 175 L HA 0.673 5.013 4.340 0.000 0.000 0.272 175 L C -0.993 175.900 176.870 0.038 0.000 0.980 175 L CA -0.196 54.689 54.840 0.075 0.000 0.831 175 L CB 2.098 44.148 42.059 -0.016 0.000 1.253 175 L HN 0.969 nan 8.230 nan 0.000 0.406 176 T N 3.766 118.335 114.554 0.024 0.000 2.807 176 T HA 0.629 4.979 4.350 0.000 0.000 0.279 176 T C -0.855 173.803 174.700 -0.070 0.000 0.993 176 T CA -0.435 61.675 62.100 0.017 0.000 0.970 176 T CB 1.849 70.775 68.868 0.097 0.000 0.950 176 T HN 0.238 nan 8.240 nan 0.000 0.441 177 V N 2.501 122.317 119.914 -0.165 0.000 2.483 177 V HA 0.873 4.993 4.120 0.000 0.000 0.297 177 V C 0.408 176.235 176.094 -0.444 0.000 1.027 177 V CA -0.452 61.668 62.300 -0.301 0.000 0.855 177 V CB 1.715 33.398 31.823 -0.233 0.000 0.995 177 V HN 1.088 nan 8.190 nan 0.000 0.424 178 G N 3.156 111.384 108.800 -0.954 0.000 2.766 178 G HA2 0.929 4.889 3.960 0.000 0.000 0.288 178 G HA3 0.929 4.889 3.960 0.000 0.000 0.288 178 G C -1.441 173.112 174.900 -0.579 0.000 1.408 178 G CA -0.606 43.912 45.100 -0.970 0.000 0.852 178 G HN 0.936 nan 8.290 nan 0.000 0.487 179 F N -2.166 117.601 119.950 -0.306 0.000 2.877 179 F HA 0.813 5.340 4.527 0.000 0.000 0.319 179 F C -1.042 174.776 175.800 0.030 0.000 1.174 179 F CA -1.101 56.853 58.000 -0.076 0.000 0.903 179 F CB 1.440 40.346 39.000 -0.155 0.000 1.357 179 F HN 0.549 nan 8.300 nan 0.000 0.472 180 T N 1.468 115.942 114.554 -0.132 0.000 2.841 180 T HA 0.295 4.645 4.350 0.000 0.000 0.283 180 T C -0.489 174.120 174.700 -0.151 0.000 1.000 180 T CA -0.484 61.485 62.100 -0.218 0.000 0.977 180 T CB 1.734 70.577 68.868 -0.041 0.000 0.979 180 T HN 0.556 nan 8.240 nan 0.000 0.446 181 D N 1.708 121.975 120.400 -0.221 0.000 1.821 181 D HA 0.081 4.721 4.640 0.000 0.000 0.307 181 D C 1.236 177.608 176.300 0.120 0.000 1.054 181 D CA 0.572 54.547 54.000 -0.042 0.000 0.832 181 D CB 0.087 40.906 40.800 0.031 0.000 1.150 181 D HN 0.485 nan 8.370 nan 0.000 0.407 182 S N -1.380 114.394 115.700 0.123 0.000 3.084 182 S HA 0.087 4.557 4.470 0.000 0.000 0.262 182 S C 1.087 175.721 174.600 0.056 0.000 1.081 182 S CA -0.355 57.905 58.200 0.101 0.000 0.855 182 S CB 0.976 64.251 63.200 0.125 0.000 0.857 182 S HN 0.191 nan 8.310 nan 0.000 0.449 183 R N 2.121 122.653 120.500 0.054 0.000 2.978 183 R HA 0.429 4.769 4.340 0.000 0.000 0.298 183 R C 0.305 176.604 176.300 -0.001 0.000 1.296 183 R CA -0.123 55.993 56.100 0.027 0.000 1.181 183 R CB -0.148 30.174 30.300 0.037 0.000 1.348 183 R HN 0.260 nan 8.270 nan 0.000 0.585 184 K N 0.735 121.126 120.400 -0.015 0.000 3.004 184 K HA -0.266 4.054 4.320 0.000 0.000 0.165 184 K C -0.210 176.327 176.600 -0.106 0.000 0.948 184 K CA 1.965 58.220 56.287 -0.053 0.000 0.428 184 K CB -0.896 31.573 32.500 -0.052 0.000 0.735 184 K HN 0.284 nan 8.250 nan 0.000 0.723 185 I N 0.448 120.935 120.570 -0.139 0.000 7.623 185 I HA -0.201 3.969 4.170 0.000 0.000 0.126 185 I C -0.062 175.795 176.117 -0.433 0.000 1.671 185 I CA 0.944 62.095 61.300 -0.249 0.000 2.292 185 I CB -2.142 35.739 38.000 -0.199 0.000 3.366 185 I HN 0.420 nan 8.210 nan 0.000 0.240 186 S N 6.859 122.338 115.700 -0.370 0.000 2.531 186 S HA 0.259 4.729 4.470 0.000 0.000 0.279 186 S C 0.219 174.505 174.600 -0.523 0.000 1.305 186 S CA -0.265 57.728 58.200 -0.345 0.000 1.058 186 S CB 0.489 63.614 63.200 -0.125 0.000 0.899 186 S HN 0.389 nan 8.310 nan 0.000 0.493 187 H N 1.936 120.772 119.070 -0.389 0.000 2.539 187 H HA 0.469 5.025 4.556 0.000 0.000 0.332 187 H C -0.199 175.041 175.328 -0.148 0.000 1.031 187 H CA -0.444 55.435 56.048 -0.282 0.000 1.206 187 H CB 1.514 31.040 29.762 -0.392 0.000 1.446 187 H HN 0.659 nan 8.280 nan 0.000 0.496 188 S N 1.827 117.554 115.700 0.046 0.000 2.599 188 S HA 0.484 4.954 4.470 0.000 0.000 0.287 188 S C -0.559 174.060 174.600 0.033 0.000 1.105 188 S CA -0.830 57.379 58.200 0.016 0.000 0.899 188 S CB 2.098 65.359 63.200 0.101 0.000 1.100 188 S HN 0.639 nan 8.310 nan 0.000 0.482 189 c N 2.582 121.185 118.600 0.004 0.000 2.381 189 c HA 0.754 5.324 4.570 0.000 0.000 0.328 189 c C -0.377 173.755 174.090 0.071 0.000 1.190 189 c CA 0.015 56.367 56.329 0.038 0.000 1.369 189 c CB 0.005 42.529 42.510 0.024 0.000 2.029 189 c HN 0.968 nan 8.230 nan 0.000 0.448 190 T N 5.724 120.334 114.554 0.093 0.000 2.771 190 T HA 0.481 4.831 4.350 0.000 0.000 0.281 190 T C -0.658 174.123 174.700 0.134 0.000 0.982 190 T CA -0.026 62.136 62.100 0.103 0.000 0.978 190 T CB 0.402 69.307 68.868 0.061 0.000 0.930 190 T HN 0.735 nan 8.240 nan 0.000 0.447 191 H N 3.236 122.308 119.070 0.003 0.000 2.572 191 H HA 0.321 4.877 4.556 0.000 0.000 0.359 191 H C -2.472 172.906 175.328 0.083 0.000 1.134 191 H CA -2.248 53.815 56.048 0.025 0.000 1.187 191 H CB 2.394 32.159 29.762 0.004 0.000 1.597 191 H HN 0.340 nan 8.280 nan 0.000 0.524 192 P HA 0.071 nan 4.420 nan 0.000 0.276 192 P C -0.962 176.507 177.300 0.281 0.000 1.264 192 P CA 0.202 63.402 63.100 0.166 0.000 0.769 192 P CB -0.080 31.675 31.700 0.092 0.000 0.840 193 F N 3.564 123.576 119.950 0.103 0.000 2.617 193 F HA 0.280 4.807 4.527 0.000 0.000 0.325 193 F C -0.606 175.277 175.800 0.139 0.000 1.179 193 F CA -1.082 56.987 58.000 0.115 0.000 0.965 193 F CB 1.287 40.337 39.000 0.083 0.000 1.232 193 F HN 0.299 nan 8.300 nan 0.000 0.461 194 H N 4.693 123.480 119.070 -0.472 0.000 3.015 194 H HA 0.248 4.804 4.556 0.000 0.000 0.268 194 H C -1.254 173.722 175.328 -0.588 0.000 1.113 194 H CA 0.432 56.249 56.048 -0.385 0.000 1.479 194 H CB 0.048 29.658 29.762 -0.253 0.000 1.493 194 H HN 0.646 nan 8.280 nan 0.000 0.486 195 H N 3.965 122.605 119.070 -0.716 0.000 2.638 195 H HA 0.299 4.855 4.556 0.000 0.000 0.317 195 H C -1.236 173.823 175.328 -0.448 0.000 1.006 195 H CA -0.729 55.041 56.048 -0.463 0.000 1.222 195 H CB 0.635 30.375 29.762 -0.038 0.000 1.419 195 H HN 0.674 nan 8.280 nan 0.000 0.489 196 D N 6.758 126.692 120.400 -0.777 0.000 2.584 196 D HA 0.151 4.791 4.640 0.000 0.000 0.238 196 D C -2.706 173.316 176.300 -0.462 0.000 1.302 196 D CA -1.284 52.375 54.000 -0.569 0.000 0.884 196 D CB 1.028 41.577 40.800 -0.418 0.000 1.456 196 D HN 0.391 nan 8.370 nan 0.000 0.528 197 P HA 0.260 nan 4.420 nan 0.000 0.268 197 P C -2.260 174.916 177.300 -0.206 0.000 1.204 197 P CA -0.828 62.091 63.100 -0.302 0.000 0.768 197 P CB -0.001 31.555 31.700 -0.241 0.000 0.842 198 P HA 0.041 nan 4.420 nan 0.000 0.272 198 P C -0.168 177.072 177.300 -0.099 0.000 1.223 198 P CA -0.282 62.760 63.100 -0.096 0.000 0.784 198 P CB 0.586 32.263 31.700 -0.039 0.000 0.923 199 V N 3.532 123.395 119.914 -0.084 0.000 2.585 199 V HA 0.039 4.159 4.120 0.000 0.000 0.296 199 V C 0.237 176.350 176.094 0.030 0.000 1.035 199 V CA -0.230 62.035 62.300 -0.058 0.000 1.084 199 V CB -0.294 31.516 31.823 -0.021 0.000 0.953 199 V HN 0.287 nan 8.190 nan 0.000 0.483 200 I N 7.899 128.480 120.570 0.019 0.000 2.301 200 I HA 0.583 4.753 4.170 0.000 0.000 0.292 200 I C 0.887 177.097 176.117 0.155 0.000 1.046 200 I CA 1.406 62.751 61.300 0.075 0.000 1.282 200 I CB 0.023 38.060 38.000 0.063 0.000 1.409 200 I HN 1.031 nan 8.210 nan 0.000 0.484 201 G N 7.817 116.692 108.800 0.125 0.000 2.475 201 G HA2 -0.221 3.739 3.960 0.000 0.000 0.223 201 G HA3 -0.221 3.739 3.960 0.000 0.000 0.223 201 G C 0.384 175.366 174.900 0.136 0.000 1.201 201 G CA -0.452 44.717 45.100 0.115 0.000 0.962 201 G HN 0.555 nan 8.290 nan 0.000 0.586 202 R N 0.720 121.281 120.500 0.103 0.000 2.600 202 R HA 0.357 4.697 4.340 0.000 0.000 0.392 202 R C -0.261 176.063 176.300 0.040 0.000 1.032 202 R CA 0.052 56.132 56.100 -0.034 0.000 1.139 202 R CB 1.003 31.198 30.300 -0.174 0.000 1.400 202 R HN 0.492 nan 8.270 nan 0.000 0.566 203 E N 0.907 121.336 120.200 0.382 0.000 2.263 203 E HA 0.221 4.571 4.350 0.000 0.000 0.268 203 E C -1.143 175.768 176.600 0.519 0.000 0.884 203 E CA -0.604 56.103 56.400 0.512 0.000 0.766 203 E CB 2.153 32.051 29.700 0.329 0.000 1.196 203 E HN -0.116 nan 8.360 nan 0.000 0.416 204 K N 3.748 124.363 120.400 0.357 0.000 2.150 204 K HA 0.197 4.517 4.320 0.000 0.000 0.261 204 K C -0.577 175.979 176.600 -0.072 0.000 1.127 204 K CA -0.229 55.999 56.287 -0.098 0.000 0.989 204 K CB -0.226 32.011 32.500 -0.439 0.000 1.475 204 K HN 0.289 nan 8.250 nan 0.000 0.391 205 F N -1.608 118.234 119.950 -0.179 0.000 2.450 205 F HA 0.418 4.945 4.527 0.000 0.000 0.328 205 F C 0.950 176.579 175.800 -0.285 0.000 1.068 205 F CA -0.722 57.141 58.000 -0.230 0.000 1.007 205 F CB 0.639 39.516 39.000 -0.205 0.000 1.251 205 F HN 0.266 nan 8.300 nan 0.000 0.492 206 H N -0.349 118.762 119.070 0.068 0.000 2.355 206 H HA 0.201 4.757 4.556 0.000 0.000 0.312 206 H C 0.561 175.926 175.328 0.062 0.000 1.051 206 H CA 1.162 57.210 56.048 -0.000 0.000 1.389 206 H CB -0.283 29.490 29.762 0.018 0.000 1.455 206 H HN 0.638 nan 8.280 nan 0.000 0.575 207 S N 1.767 117.646 115.700 0.298 0.000 2.565 207 S HA 0.348 4.818 4.470 0.000 0.000 0.290 207 S C -0.080 174.701 174.600 0.301 0.000 1.150 207 S CA -1.209 57.124 58.200 0.222 0.000 1.058 207 S CB 1.746 65.025 63.200 0.132 0.000 1.032 207 S HN 0.441 nan 8.310 nan 0.000 0.510 208 R N 1.501 122.137 120.500 0.228 0.000 2.401 208 R HA 0.477 4.817 4.340 0.000 0.000 0.299 208 R C -2.475 173.851 176.300 0.043 0.000 1.064 208 R CA -1.094 55.125 56.100 0.199 0.000 1.000 208 R CB -0.800 29.597 30.300 0.162 0.000 0.973 208 R HN 0.431 nan 8.270 nan 0.000 0.438 209 P HA 0.148 nan 4.420 nan 0.000 0.281 209 P C -0.268 177.006 177.300 -0.043 0.000 1.264 209 P CA -0.703 62.347 63.100 -0.083 0.000 0.824 209 P CB 1.276 32.864 31.700 -0.187 0.000 1.092 210 Q N -0.832 118.965 119.800 -0.005 0.000 2.049 210 Q HA -0.077 4.263 4.340 0.000 0.000 0.198 210 Q C 0.821 176.851 176.000 0.050 0.000 0.971 210 Q CA 1.132 56.949 55.803 0.024 0.000 0.833 210 Q CB 0.030 28.791 28.738 0.037 0.000 0.896 210 Q HN 0.580 nan 8.270 nan 0.000 0.434 211 H N -1.048 117.995 119.070 -0.045 0.000 2.492 211 H HA 0.559 5.115 4.556 0.000 0.000 0.345 211 H C -0.676 174.610 175.328 -0.071 0.000 1.136 211 H CA 0.244 56.265 56.048 -0.046 0.000 1.202 211 H CB 1.571 31.313 29.762 -0.033 0.000 1.524 211 H HN 0.290 nan 8.280 nan 0.000 0.506 212 G N 3.141 111.485 108.800 -0.760 0.000 2.315 212 G HA2 0.051 4.011 3.960 0.000 0.000 0.294 212 G HA3 0.051 4.011 3.960 0.000 0.000 0.294 212 G C -1.562 173.123 174.900 -0.360 0.000 1.300 212 G CA -0.992 43.723 45.100 -0.643 0.000 0.843 212 G HN 0.612 nan 8.290 nan 0.000 0.527 213 K N 0.740 120.995 120.400 -0.242 0.000 2.379 213 K HA 0.201 4.521 4.320 0.000 0.000 0.284 213 K C -0.193 176.353 176.600 -0.090 0.000 1.044 213 K CA 0.079 56.289 56.287 -0.129 0.000 0.974 213 K CB 0.344 32.784 32.500 -0.100 0.000 0.962 213 K HN 0.441 nan 8.250 nan 0.000 0.474 214 E N 4.855 125.023 120.200 -0.054 0.000 2.129 214 E HA 0.113 4.463 4.350 0.000 0.000 0.283 214 E C -0.663 175.924 176.600 -0.022 0.000 1.080 214 E CA -0.126 56.255 56.400 -0.032 0.000 0.867 214 E CB 0.680 30.369 29.700 -0.018 0.000 1.056 214 E HN 0.383 nan 8.360 nan 0.000 0.404 215 L N 5.634 126.849 121.223 -0.014 0.000 2.346 215 L HA 0.428 4.768 4.340 0.000 0.000 0.274 215 L C -2.151 174.718 176.870 -0.001 0.000 1.007 215 L CA -2.440 52.398 54.840 -0.005 0.000 0.818 215 L CB 1.872 43.934 42.059 0.006 0.000 1.284 215 L HN 0.328 nan 8.230 nan 0.000 0.424 216 P HA 0.109 nan 4.420 nan 0.000 0.271 216 P C -1.003 176.294 177.300 -0.006 0.000 1.226 216 P CA -0.314 62.781 63.100 -0.007 0.000 0.765 216 P CB 0.685 32.379 31.700 -0.010 0.000 0.835 217 c N 1.080 119.673 118.600 -0.011 0.000 3.241 217 c HA 0.846 5.416 4.570 0.000 0.000 0.312 217 c C -0.138 173.929 174.090 -0.039 0.000 1.350 217 c CA -0.767 55.551 56.329 -0.018 0.000 1.415 217 c CB 1.519 44.027 42.510 -0.004 0.000 1.770 217 c HN 0.616 nan 8.230 nan 0.000 0.466 218 S N 0.897 116.559 115.700 -0.063 0.000 2.537 218 S HA 0.864 5.334 4.470 0.000 0.000 0.301 218 S C -0.589 173.917 174.600 -0.158 0.000 1.092 218 S CA -0.302 57.831 58.200 -0.111 0.000 1.048 218 S CB 1.704 64.825 63.200 -0.132 0.000 1.053 218 S HN 1.375 nan 8.310 nan 0.000 0.501 219 T N 0.528 114.960 114.554 -0.204 0.000 2.816 219 T HA 0.548 4.898 4.350 0.000 0.000 0.299 219 T C -2.083 172.441 174.700 -0.294 0.000 1.230 219 T CA -0.555 61.411 62.100 -0.222 0.000 1.007 219 T CB 0.735 69.563 68.868 -0.067 0.000 1.289 219 T HN 0.553 nan 8.240 nan 0.000 0.508 220 Y N 2.135 122.446 120.300 0.018 0.000 2.367 220 Y HA 0.435 4.985 4.550 0.000 0.000 0.342 220 Y C 0.761 176.693 175.900 0.053 0.000 0.979 220 Y CA -0.929 57.194 58.100 0.039 0.000 1.161 220 Y CB 0.578 39.059 38.460 0.035 0.000 1.155 220 Y HN 0.443 nan 8.280 nan 0.000 0.503 221 V N 1.716 121.745 119.914 0.193 0.000 2.694 221 V HA -0.042 4.078 4.120 0.000 0.000 0.306 221 V C 0.990 177.233 176.094 0.250 0.000 1.054 221 V CA -0.567 61.827 62.300 0.156 0.000 1.161 221 V CB 0.930 32.810 31.823 0.096 0.000 0.916 221 V HN 0.798 nan 8.190 nan 0.000 0.490 222 Q N 2.516 122.416 119.800 0.167 0.000 2.291 222 Q HA -0.048 4.292 4.340 0.000 0.000 0.206 222 Q C 1.400 177.570 176.000 0.284 0.000 0.976 222 Q CA 1.140 57.050 55.803 0.179 0.000 0.875 222 Q CB -0.374 28.407 28.738 0.071 0.000 0.927 222 Q HN 1.097 nan 8.270 nan 0.000 0.450 223 S N 0.132 115.947 115.700 0.191 0.000 2.552 223 S HA 0.023 4.493 4.470 0.000 0.000 0.289 223 S C 1.088 175.716 174.600 0.047 0.000 1.304 223 S CA -0.009 58.251 58.200 0.100 0.000 1.063 223 S CB 1.128 64.351 63.200 0.039 0.000 0.848 223 S HN 0.078 nan 8.310 nan 0.000 0.499 224 T N 2.776 117.328 114.554 -0.004 0.000 2.777 224 T HA 0.083 4.433 4.350 0.000 0.000 0.266 224 T C 1.174 175.786 174.700 -0.146 0.000 1.040 224 T CA 1.126 63.173 62.100 -0.088 0.000 1.141 224 T CB -0.743 68.113 68.868 -0.020 0.000 0.868 224 T HN 1.058 nan 8.240 nan 0.000 0.444 225 A N 1.160 123.924 122.820 -0.094 0.000 2.603 225 A HA 0.439 4.759 4.320 0.000 0.000 0.235 225 A C 0.411 177.916 177.584 -0.132 0.000 1.035 225 A CA 0.297 52.279 52.037 -0.092 0.000 0.755 225 A CB -0.181 18.776 19.000 -0.070 0.000 0.954 225 A HN 0.527 nan 8.150 nan 0.000 0.511 226 A N 2.848 125.597 122.820 -0.118 0.000 2.360 226 A HA 0.597 4.917 4.320 0.000 0.000 0.309 226 A C 0.790 178.230 177.584 -0.240 0.000 1.311 226 A CA 0.214 52.167 52.037 -0.140 0.000 0.805 226 A CB 0.329 19.298 19.000 -0.051 0.000 1.144 226 A HN 1.481 nan 8.150 nan 0.000 0.486 227 T N -2.176 112.147 114.554 -0.384 0.000 3.010 227 T HA 0.062 4.412 4.350 0.000 0.000 0.253 227 T C 1.378 175.637 174.700 -0.736 0.000 0.939 227 T CA 1.054 62.803 62.100 -0.584 0.000 0.910 227 T CB -0.150 68.559 68.868 -0.265 0.000 1.226 227 T HN 0.651 nan 8.240 nan 0.000 0.508 228 T N 0.175 114.487 114.554 -0.405 0.000 3.234 228 T HA 0.321 4.671 4.350 0.000 0.000 0.235 228 T C 0.698 175.384 174.700 -0.023 0.000 0.971 228 T CA -0.178 61.814 62.100 -0.180 0.000 1.292 228 T CB -0.389 68.425 68.868 -0.089 0.000 0.994 228 T HN 0.328 nan 8.240 nan 0.000 0.412 229 E N 2.119 122.311 120.200 -0.012 0.000 2.404 229 E HA 0.360 4.710 4.350 0.000 0.000 0.261 229 E C -0.112 176.562 176.600 0.123 0.000 1.074 229 E CA -0.067 56.354 56.400 0.036 0.000 0.917 229 E CB 0.466 30.149 29.700 -0.029 0.000 0.965 229 E HN 0.732 nan 8.360 nan 0.000 0.433 230 E N 1.329 121.578 120.200 0.081 0.000 2.433 230 E HA 0.596 4.946 4.350 0.000 0.000 0.278 230 E C -0.919 175.711 176.600 0.050 0.000 0.976 230 E CA -0.842 55.594 56.400 0.060 0.000 0.793 230 E CB 1.253 30.959 29.700 0.009 0.000 1.311 230 E HN 0.462 nan 8.360 nan 0.000 0.460 231 I N -2.386 118.218 120.570 0.056 0.000 2.828 231 I HA 0.561 4.731 4.170 0.000 0.000 0.302 231 I C -0.713 175.425 176.117 0.035 0.000 1.101 231 I CA -1.127 60.250 61.300 0.129 0.000 1.031 231 I CB 2.326 40.474 38.000 0.247 0.000 1.231 231 I HN 0.451 nan 8.210 nan 0.000 0.427 232 E N 3.257 123.471 120.200 0.024 0.000 2.283 232 E HA 0.504 4.854 4.350 0.000 0.000 0.278 232 E C -0.808 175.625 176.600 -0.279 0.000 1.027 232 E CA -0.663 55.647 56.400 -0.150 0.000 0.843 232 E CB 2.234 31.844 29.700 -0.150 0.000 1.062 232 E HN 0.565 nan 8.360 nan 0.000 0.401 233 V N 0.566 120.204 119.914 -0.459 0.000 2.962 233 V HA 0.738 4.858 4.120 0.000 0.000 0.313 233 V C -0.883 174.773 176.094 -0.730 0.000 1.099 233 V CA -0.859 61.042 62.300 -0.665 0.000 0.971 233 V CB 1.698 33.083 31.823 -0.730 0.000 1.028 233 V HN 0.902 nan 8.190 nan 0.000 0.430 234 H N 0.822 119.608 119.070 -0.473 0.000 2.981 234 H HA 0.685 5.241 4.556 0.000 0.000 0.327 234 H C -0.829 174.554 175.328 0.091 0.000 1.342 234 H CA -1.274 54.652 56.048 -0.204 0.000 1.123 234 H CB 1.027 30.708 29.762 -0.134 0.000 1.851 234 H HN 0.741 nan 8.280 nan 0.000 0.531 235 M N 1.908 121.798 119.600 0.483 0.000 2.249 235 M HA 0.188 4.668 4.480 0.000 0.000 0.340 235 M C -2.068 174.429 176.300 0.329 0.000 1.166 235 M CA -1.007 54.527 55.300 0.391 0.000 1.115 235 M CB 0.143 32.927 32.600 0.306 0.000 1.606 235 M HN 0.529 nan 8.290 nan 0.000 0.448 236 P HA 0.179 nan 4.420 nan 0.000 0.296 236 P C -2.393 174.970 177.300 0.105 0.000 1.295 236 P CA -0.458 62.724 63.100 0.137 0.000 0.754 236 P CB -0.085 31.673 31.700 0.096 0.000 1.311 237 P HA 0.302 nan 4.420 nan 0.000 0.285 237 P C -1.087 176.237 177.300 0.041 0.000 1.326 237 P CA 0.434 63.564 63.100 0.049 0.000 0.805 237 P CB 0.975 32.703 31.700 0.047 0.000 2.055 238 D N -0.993 119.436 120.400 0.047 0.000 2.861 238 D HA 0.141 4.781 4.640 0.000 0.000 0.216 238 D C -0.974 175.345 176.300 0.033 0.000 1.323 238 D CA -0.103 53.920 54.000 0.039 0.000 0.917 238 D CB 1.360 42.193 40.800 0.056 0.000 1.582 238 D HN -0.065 nan 8.370 nan 0.000 0.576 239 T N 3.563 118.124 114.554 0.012 0.000 2.743 239 T HA 0.267 4.617 4.350 0.000 0.000 0.290 239 T C -2.173 172.504 174.700 -0.039 0.000 0.908 239 T CA -0.960 61.134 62.100 -0.010 0.000 1.092 239 T CB 0.556 69.422 68.868 -0.003 0.000 0.882 239 T HN 0.116 nan 8.240 nan 0.000 0.531 240 P HA 0.279 nan 4.420 nan 0.000 0.271 240 P C -0.727 176.515 177.300 -0.098 0.000 1.216 240 P CA -0.100 62.934 63.100 -0.109 0.000 0.771 240 P CB 0.670 32.331 31.700 -0.066 0.000 0.864 241 D N 2.211 122.539 120.400 -0.121 0.000 2.478 241 D HA 0.154 4.794 4.640 0.000 0.000 0.240 241 D C 0.795 177.042 176.300 -0.089 0.000 1.364 241 D CA -0.500 53.451 54.000 -0.081 0.000 0.987 241 D CB 1.031 41.796 40.800 -0.058 0.000 1.328 241 D HN 0.064 nan 8.370 nan 0.000 0.584 242 R N 1.017 121.476 120.500 -0.068 0.000 2.236 242 R HA -0.007 4.333 4.340 0.000 0.000 0.208 242 R C 1.570 177.845 176.300 -0.042 0.000 1.036 242 R CA 1.264 57.331 56.100 -0.055 0.000 1.001 242 R CB 0.030 30.311 30.300 -0.032 0.000 0.896 242 R HN 0.533 nan 8.270 nan 0.000 0.464 243 T N -1.298 113.234 114.554 -0.037 0.000 3.035 243 T HA -0.003 4.347 4.350 0.000 0.000 0.268 243 T C 1.878 176.555 174.700 -0.037 0.000 1.109 243 T CA 0.543 62.625 62.100 -0.031 0.000 1.119 243 T CB -0.131 68.722 68.868 -0.024 0.000 0.900 243 T HN 0.122 nan 8.240 nan 0.000 0.503 244 L N 0.334 121.529 121.223 -0.047 0.000 2.201 244 L HA 0.196 4.536 4.340 0.000 0.000 0.212 244 L C 1.334 178.167 176.870 -0.060 0.000 1.105 244 L CA 0.641 55.449 54.840 -0.053 0.000 0.775 244 L CB -0.526 41.498 42.059 -0.059 0.000 0.913 244 L HN 0.464 nan 8.230 nan 0.000 0.440 245 M N -1.033 118.533 119.600 -0.057 0.000 2.404 245 M HA 0.573 5.053 4.480 0.000 0.000 0.338 245 M C -0.335 175.940 176.300 -0.042 0.000 1.150 245 M CA -0.399 54.867 55.300 -0.057 0.000 1.016 245 M CB 1.858 34.426 32.600 -0.054 0.000 1.672 245 M HN -0.093 nan 8.290 nan 0.000 0.448 246 S N 1.241 116.916 115.700 -0.042 0.000 2.618 246 S HA 0.493 4.963 4.470 0.000 0.000 0.277 246 S C -1.211 173.371 174.600 -0.029 0.000 1.138 246 S CA -1.012 57.169 58.200 -0.031 0.000 0.844 246 S CB 2.085 65.268 63.200 -0.029 0.000 1.127 246 S HN 0.790 nan 8.310 nan 0.000 0.474 247 Q N 1.125 120.912 119.800 -0.021 0.000 2.322 247 Q HA 0.364 4.704 4.340 0.000 0.000 0.256 247 Q C -0.760 175.229 176.000 -0.018 0.000 0.960 247 Q CA -0.115 55.678 55.803 -0.017 0.000 0.934 247 Q CB 0.906 29.637 28.738 -0.011 0.000 1.200 247 Q HN 0.684 nan 8.270 nan 0.000 0.435 248 Q N 1.217 121.006 119.800 -0.019 0.000 2.616 248 Q HA 0.415 4.755 4.340 0.000 0.000 0.250 248 Q C -0.713 175.278 176.000 -0.015 0.000 0.991 248 Q CA -0.398 55.395 55.803 -0.018 0.000 0.707 248 Q CB 1.396 30.121 28.738 -0.022 0.000 1.247 248 Q HN 0.408 nan 8.270 nan 0.000 0.491 249 S N 1.731 117.425 115.700 -0.011 0.000 2.483 249 S HA 0.173 4.643 4.470 0.000 0.000 0.221 249 S C 1.112 175.707 174.600 -0.008 0.000 1.030 249 S CA 0.577 58.772 58.200 -0.009 0.000 0.925 249 S CB 0.561 63.757 63.200 -0.007 0.000 0.795 249 S HN 0.793 nan 8.310 nan 0.000 0.511 250 G N 1.490 110.285 108.800 -0.007 0.000 4.110 250 G HA2 0.294 4.254 3.960 0.000 0.000 0.292 250 G HA3 0.294 4.254 3.960 0.000 0.000 0.292 250 G C -0.248 174.649 174.900 -0.005 0.000 1.020 250 G CA -0.379 44.718 45.100 -0.005 0.000 0.808 250 G HN 0.160 nan 8.290 nan 0.000 0.474 251 N N -0.419 118.276 118.700 -0.009 0.000 2.653 251 N HA 0.571 5.311 4.740 0.000 0.000 0.294 251 N C -0.821 174.679 175.510 -0.017 0.000 1.305 251 N CA -0.525 52.519 53.050 -0.010 0.000 0.827 251 N CB 1.832 40.312 38.487 -0.012 0.000 1.415 251 N HN -0.166 nan 8.380 nan 0.000 0.546 252 V N 0.729 120.629 119.914 -0.023 0.000 2.394 252 V HA 0.344 4.464 4.120 0.000 0.000 0.282 252 V C 0.060 176.116 176.094 -0.064 0.000 1.031 252 V CA -0.573 61.704 62.300 -0.038 0.000 0.881 252 V CB 0.888 32.692 31.823 -0.032 0.000 0.982 252 V HN 0.553 nan 8.190 nan 0.000 0.451 253 K N 5.346 125.706 120.400 -0.068 0.000 2.307 253 K HA 0.630 4.950 4.320 0.000 0.000 0.263 253 K C -1.149 175.387 176.600 -0.106 0.000 0.973 253 K CA -0.259 55.978 56.287 -0.083 0.000 0.846 253 K CB 1.036 33.502 32.500 -0.058 0.000 1.100 253 K HN 0.618 nan 8.250 nan 0.000 0.438 254 I N 3.847 124.324 120.570 -0.155 0.000 2.330 254 I HA 0.173 4.343 4.170 0.000 0.000 0.286 254 I C -0.103 175.936 176.117 -0.130 0.000 1.025 254 I CA -0.616 60.579 61.300 -0.176 0.000 1.197 254 I CB 1.775 39.581 38.000 -0.324 0.000 1.358 254 I HN 0.605 nan 8.210 nan 0.000 0.467 255 T N 5.294 119.796 114.554 -0.087 0.000 2.762 255 T HA 0.208 4.558 4.350 0.000 0.000 0.303 255 T C 1.063 175.731 174.700 -0.052 0.000 0.977 255 T CA -0.381 61.682 62.100 -0.062 0.000 0.961 255 T CB 0.955 69.795 68.868 -0.048 0.000 0.944 255 T HN 0.352 nan 8.240 nan 0.000 0.481 256 V N 4.733 124.619 119.914 -0.046 0.000 2.392 256 V HA -0.118 4.002 4.120 0.000 0.000 0.249 256 V C 1.183 177.262 176.094 -0.026 0.000 1.059 256 V CA 1.675 63.955 62.300 -0.032 0.000 1.051 256 V CB -0.890 30.921 31.823 -0.021 0.000 0.658 256 V HN 1.074 nan 8.190 nan 0.000 0.455 257 N N -0.160 118.525 118.700 -0.024 0.000 2.725 257 N HA -0.200 4.540 4.740 0.000 0.000 0.251 257 N C 0.823 176.322 175.510 -0.017 0.000 1.031 257 N CA 1.180 54.217 53.050 -0.020 0.000 0.720 257 N CB -1.561 36.913 38.487 -0.021 0.000 0.930 257 N HN 0.910 nan 8.380 nan 0.000 0.543 258 G N -0.690 108.101 108.800 -0.014 0.000 2.198 258 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 258 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 258 G C 0.008 174.900 174.900 -0.014 0.000 1.025 258 G CA 1.050 46.143 45.100 -0.012 0.000 0.769 258 G HN 0.626 nan 8.290 nan 0.000 0.507 259 Q N -1.121 118.668 119.800 -0.017 0.000 2.495 259 Q HA 0.678 5.018 4.340 0.000 0.000 0.283 259 Q C -0.512 175.470 176.000 -0.031 0.000 1.097 259 Q CA -0.714 55.074 55.803 -0.024 0.000 0.836 259 Q CB 1.522 30.244 28.738 -0.025 0.000 1.426 259 Q HN 0.167 nan 8.270 nan 0.000 0.459 260 T N 1.013 115.533 114.554 -0.057 0.000 2.743 260 T HA 0.434 4.784 4.350 0.000 0.000 0.292 260 T C -0.752 173.906 174.700 -0.069 0.000 0.972 260 T CA -0.430 61.614 62.100 -0.093 0.000 0.967 260 T CB 0.517 69.252 68.868 -0.221 0.000 0.926 260 T HN 0.185 nan 8.240 nan 0.000 0.459 261 V N 4.253 124.157 119.914 -0.016 0.000 2.448 261 V HA 0.469 4.589 4.120 0.000 0.000 0.295 261 V C 0.283 176.426 176.094 0.083 0.000 1.025 261 V CA -1.002 61.313 62.300 0.025 0.000 0.859 261 V CB 1.736 33.579 31.823 0.033 0.000 0.988 261 V HN 0.707 nan 8.190 nan 0.000 0.431 262 R N 4.263 124.797 120.500 0.057 0.000 2.202 262 R HA 0.477 4.817 4.340 0.000 0.000 0.334 262 R C -1.322 175.058 176.300 0.133 0.000 1.036 262 R CA -0.402 55.730 56.100 0.054 0.000 0.878 262 R CB 0.716 31.032 30.300 0.026 0.000 1.067 262 R HN 0.783 nan 8.270 nan 0.000 0.457 263 Y N 0.977 121.293 120.300 0.028 0.000 2.485 263 Y HA 0.605 5.155 4.550 0.000 0.000 0.345 263 Y C -1.332 174.606 175.900 0.063 0.000 0.998 263 Y CA -1.182 56.943 58.100 0.042 0.000 1.059 263 Y CB 1.638 40.105 38.460 0.011 0.000 1.234 263 Y HN 0.295 nan 8.280 nan 0.000 0.461 264 K N 3.822 124.346 120.400 0.206 0.000 2.565 264 K HA 0.630 4.950 4.320 0.000 0.000 0.249 264 K C -1.895 174.806 176.600 0.168 0.000 0.958 264 K CA -0.511 55.842 56.287 0.111 0.000 0.806 264 K CB 1.921 34.458 32.500 0.061 0.000 1.194 264 K HN 0.863 nan 8.250 nan 0.000 0.434 265 c N 1.589 120.274 118.600 0.143 0.000 2.507 265 c HA 0.295 4.865 4.570 0.000 0.000 0.319 265 c C 0.818 174.950 174.090 0.071 0.000 1.208 265 c CA -0.881 55.519 56.329 0.119 0.000 1.619 265 c CB 0.898 43.490 42.510 0.138 0.000 2.230 265 c HN 0.832 nan 8.230 nan 0.000 0.492 266 N N 1.016 119.749 118.700 0.055 0.000 2.878 266 N HA 0.256 4.996 4.740 0.000 0.000 0.282 266 N C -0.812 174.717 175.510 0.032 0.000 1.284 266 N CA 0.214 53.285 53.050 0.035 0.000 1.053 266 N CB -0.258 38.247 38.487 0.029 0.000 1.382 266 N HN 0.673 nan 8.380 nan 0.000 0.529 267 c N -1.580 117.042 118.600 0.037 0.000 3.080 267 c HA 0.790 5.360 4.570 0.000 0.000 0.307 267 c C 1.098 175.207 174.090 0.033 0.000 1.311 267 c CA -1.123 55.226 56.329 0.033 0.000 1.533 267 c CB 1.096 43.628 42.510 0.036 0.000 1.970 267 c HN 0.442 nan 8.230 nan 0.000 0.467 268 G N -0.071 108.745 108.800 0.026 0.000 2.621 268 G HA2 0.502 4.462 3.960 0.000 0.000 0.271 268 G HA3 0.502 4.462 3.960 0.000 0.000 0.271 268 G C 0.837 175.755 174.900 0.030 0.000 1.236 268 G CA 0.790 45.904 45.100 0.023 0.000 0.958 268 G HN 1.990 nan 8.290 nan 0.000 0.512 269 G N -0.741 108.074 108.800 0.025 0.000 3.031 269 G HA2 -0.192 3.768 3.960 0.000 0.000 0.289 269 G HA3 -0.192 3.768 3.960 0.000 0.000 0.289 269 G C 0.404 175.325 174.900 0.036 0.000 1.393 269 G CA 0.617 45.735 45.100 0.029 0.000 1.010 269 G HN 1.617 nan 8.290 nan 0.000 0.579 270 S N 2.406 118.142 115.700 0.060 0.000 2.498 270 S HA 0.624 5.094 4.470 0.000 0.000 0.317 270 S C 0.473 175.148 174.600 0.124 0.000 1.090 270 S CA 0.034 58.282 58.200 0.080 0.000 1.089 270 S CB 1.167 64.432 63.200 0.109 0.000 0.997 270 S HN 0.989 nan 8.310 nan 0.000 0.470 271 N N 1.240 119.969 118.700 0.048 0.000 2.217 271 N HA 0.133 4.873 4.740 0.000 0.000 0.239 271 N C -0.409 174.979 175.510 -0.203 0.000 1.330 271 N CA -0.235 52.828 53.050 0.021 0.000 0.838 271 N CB 0.647 39.159 38.487 0.042 0.000 1.287 271 N HN 0.420 nan 8.380 nan 0.000 0.498 272 E N 0.777 120.797 120.200 -0.300 0.000 2.390 272 E HA 0.724 5.074 4.350 0.000 0.000 0.249 272 E C 0.090 176.330 176.600 -0.601 0.000 0.981 272 E CA 0.464 56.653 56.400 -0.352 0.000 0.860 272 E CB 1.370 30.970 29.700 -0.166 0.000 1.278 272 E HN 0.313 nan 8.360 nan 0.000 0.416 273 G N -0.110 108.476 108.800 -0.357 0.000 2.712 273 G HA2 0.007 3.967 3.960 0.000 0.000 0.686 273 G HA3 0.007 3.967 3.960 0.000 0.000 0.686 273 G C -1.103 173.650 174.900 -0.245 0.000 1.321 273 G CA -0.574 44.375 45.100 -0.252 0.000 0.813 273 G HN 1.276 nan 8.290 nan 0.000 0.599 274 L N -0.560 120.633 121.223 -0.050 0.000 3.425 274 L HA 0.068 4.408 4.340 0.000 0.000 0.686 274 L C 0.585 177.491 176.870 0.060 0.000 1.147 274 L CA 2.238 57.082 54.840 0.007 0.000 1.187 274 L CB -1.016 41.072 42.059 0.049 0.000 1.670 274 L HN 1.917 nan 8.230 nan 0.000 0.874 275 T N 0.377 114.986 114.554 0.093 0.000 2.912 275 T HA 0.723 5.073 4.350 0.000 0.000 0.299 275 T C 0.817 175.551 174.700 0.058 0.000 1.052 275 T CA 0.237 62.403 62.100 0.111 0.000 0.996 275 T CB 1.323 70.316 68.868 0.208 0.000 1.070 275 T HN 0.351 nan 8.240 nan 0.000 0.465 276 T N 1.257 115.839 114.554 0.047 0.000 3.054 276 T HA 0.268 4.618 4.350 0.000 0.000 0.255 276 T C 0.719 175.430 174.700 0.018 0.000 1.035 276 T CA -0.085 62.030 62.100 0.025 0.000 0.941 276 T CB -0.085 68.802 68.868 0.031 0.000 1.026 276 T HN 0.799 nan 8.240 nan 0.000 0.533 277 T N -0.696 113.873 114.554 0.024 0.000 2.916 277 T HA 0.577 4.927 4.350 0.000 0.000 0.292 277 T C -1.387 173.310 174.700 -0.005 0.000 1.064 277 T CA -0.946 61.160 62.100 0.010 0.000 1.011 277 T CB 1.583 70.460 68.868 0.015 0.000 1.152 277 T HN -0.217 nan 8.240 nan 0.000 0.510 278 D N 1.595 121.981 120.400 -0.023 0.000 2.424 278 D HA 0.360 5.000 4.640 0.000 0.000 0.244 278 D C -0.065 176.196 176.300 -0.066 0.000 1.134 278 D CA 0.210 54.179 54.000 -0.052 0.000 0.881 278 D CB 0.556 41.328 40.800 -0.046 0.000 1.191 278 D HN 0.294 nan 8.370 nan 0.000 0.445 279 K N 0.866 121.186 120.400 -0.133 0.000 2.371 279 K HA 0.593 4.913 4.320 0.000 0.000 0.251 279 K C -1.201 175.291 176.600 -0.180 0.000 0.934 279 K CA -0.952 55.237 56.287 -0.163 0.000 0.798 279 K CB 2.903 35.235 32.500 -0.280 0.000 1.204 279 K HN 0.181 nan 8.250 nan 0.000 0.427 280 V N 4.080 123.927 119.914 -0.112 0.000 2.540 280 V HA 0.477 4.597 4.120 0.000 0.000 0.302 280 V C -1.178 174.882 176.094 -0.056 0.000 1.035 280 V CA -0.887 61.362 62.300 -0.084 0.000 0.873 280 V CB 1.478 33.271 31.823 -0.051 0.000 0.992 280 V HN 0.518 nan 8.190 nan 0.000 0.428 281 I N 5.677 126.217 120.570 -0.050 0.000 2.405 281 I HA 0.427 4.597 4.170 0.000 0.000 0.280 281 I C 0.007 176.121 176.117 -0.005 0.000 1.027 281 I CA -0.577 60.717 61.300 -0.010 0.000 1.161 281 I CB 0.737 38.742 38.000 0.008 0.000 1.300 281 I HN 0.573 nan 8.210 nan 0.000 0.463 282 N N 5.376 124.077 118.700 0.001 0.000 2.518 282 N HA 0.138 4.878 4.740 0.000 0.000 0.266 282 N C 0.407 175.920 175.510 0.006 0.000 1.196 282 N CA 0.199 53.249 53.050 0.001 0.000 0.947 282 N CB 0.169 38.657 38.487 0.002 0.000 1.098 282 N HN 0.333 nan 8.380 nan 0.000 0.450 283 N N -0.373 118.329 118.700 0.004 0.000 2.725 283 N HA -0.201 4.539 4.740 0.000 0.000 0.251 283 N C -1.519 173.996 175.510 0.009 0.000 1.031 283 N CA 0.440 53.493 53.050 0.006 0.000 0.720 283 N CB -1.223 37.268 38.487 0.006 0.000 0.930 283 N HN 0.449 nan 8.380 nan 0.000 0.543 284 c N 0.035 118.639 118.600 0.008 0.000 2.712 284 c HA 0.580 5.150 4.570 0.000 0.000 0.308 284 c C 0.154 174.250 174.090 0.009 0.000 1.201 284 c CA -1.051 55.285 56.329 0.013 0.000 1.554 284 c CB 1.627 44.148 42.510 0.019 0.000 2.117 284 c HN 0.375 nan 8.230 nan 0.000 0.480 285 K N 2.576 122.984 120.400 0.013 0.000 2.110 285 K HA 0.399 4.719 4.320 0.000 0.000 0.263 285 K C 0.659 177.267 176.600 0.013 0.000 0.975 285 K CA -0.376 55.917 56.287 0.011 0.000 0.895 285 K CB 1.670 34.177 32.500 0.012 0.000 1.060 285 K HN 0.571 nan 8.250 nan 0.000 0.448 286 V N 3.518 123.437 119.914 0.007 0.000 2.594 286 V HA -0.211 3.909 4.120 0.000 0.000 0.253 286 V C 1.046 177.151 176.094 0.017 0.000 1.069 286 V CA 2.075 64.378 62.300 0.006 0.000 1.082 286 V CB -0.263 31.559 31.823 -0.002 0.000 0.680 286 V HN 0.830 nan 8.190 nan 0.000 0.469 287 D N -1.075 119.337 120.400 0.020 0.000 2.224 287 D HA -0.149 4.491 4.640 0.000 0.000 0.205 287 D C 1.934 178.257 176.300 0.038 0.000 0.965 287 D CA 0.904 54.921 54.000 0.027 0.000 0.852 287 D CB 0.048 40.861 40.800 0.022 0.000 0.947 287 D HN 0.575 nan 8.370 nan 0.000 0.494 288 Q N -0.241 119.580 119.800 0.036 0.000 2.472 288 Q HA 0.019 4.359 4.340 0.000 0.000 0.208 288 Q C 0.390 176.428 176.000 0.063 0.000 0.958 288 Q CA 0.221 56.050 55.803 0.043 0.000 0.932 288 Q CB 0.533 29.291 28.738 0.034 0.000 1.007 288 Q HN 0.207 nan 8.270 nan 0.000 0.508 289 c N 0.173 118.816 118.600 0.071 0.000 2.399 289 c HA 0.446 5.016 4.570 0.000 0.000 0.348 289 c C -0.087 174.088 174.090 0.141 0.000 1.183 289 c CA -0.862 55.529 56.329 0.102 0.000 2.023 289 c CB 1.244 43.798 42.510 0.074 0.000 2.361 289 c HN 0.359 nan 8.230 nan 0.000 0.521 290 H N 0.711 119.817 119.070 0.060 0.000 2.689 290 H HA 0.643 5.199 4.556 0.000 0.000 0.346 290 H C -1.103 174.269 175.328 0.074 0.000 1.037 290 H CA -0.026 56.052 56.048 0.051 0.000 1.234 290 H CB 1.657 31.442 29.762 0.039 0.000 1.572 290 H HN 0.861 nan 8.280 nan 0.000 0.524 291 A N 3.469 126.063 122.820 -0.377 0.000 2.365 291 A HA 0.815 5.135 4.320 0.000 0.000 0.318 291 A C -1.232 176.154 177.584 -0.329 0.000 1.091 291 A CA -0.098 51.809 52.037 -0.216 0.000 0.763 291 A CB 1.343 20.279 19.000 -0.107 0.000 1.248 291 A HN 0.801 nan 8.150 nan 0.000 0.442 292 A N 1.446 124.181 122.820 -0.142 0.000 2.488 292 A HA 0.621 4.941 4.320 0.000 0.000 0.298 292 A C -0.968 176.597 177.584 -0.031 0.000 1.044 292 A CA -0.414 51.570 52.037 -0.089 0.000 0.693 292 A CB 1.158 20.145 19.000 -0.021 0.000 1.272 292 A HN 1.232 nan 8.150 nan 0.000 0.402 293 V N 3.060 122.954 119.914 -0.032 0.000 2.455 293 V HA 0.260 4.380 4.120 0.000 0.000 0.273 293 V C 1.124 177.205 176.094 -0.021 0.000 1.045 293 V CA 0.444 62.728 62.300 -0.026 0.000 0.976 293 V CB 0.609 32.416 31.823 -0.025 0.000 0.993 293 V HN 1.080 nan 8.190 nan 0.000 0.475 294 T N 4.349 118.878 114.554 -0.041 0.000 3.595 294 T HA 0.169 4.519 4.350 0.000 0.000 0.185 294 T C 0.769 175.447 174.700 -0.036 0.000 0.714 294 T CA 1.193 63.261 62.100 -0.053 0.000 2.571 294 T CB 0.067 68.850 68.868 -0.141 0.000 2.075 294 T HN 0.875 nan 8.240 nan 0.000 0.333 295 N N -2.613 115.951 118.700 -0.227 0.000 2.612 295 N HA 0.077 4.817 4.740 0.000 0.000 0.351 295 N C 0.215 175.711 175.510 -0.023 0.000 0.596 295 N CA 0.144 53.145 53.050 -0.082 0.000 1.651 295 N CB 0.189 38.680 38.487 0.007 0.000 1.528 295 N HN 0.689 nan 8.380 nan 0.000 1.850 296 H N -0.148 118.940 119.070 0.031 0.000 4.791 296 H HA -0.240 4.316 4.556 0.000 0.000 0.127 296 H C 0.259 175.580 175.328 -0.012 0.000 0.702 296 H CA 1.798 57.857 56.048 0.018 0.000 1.218 296 H CB -0.692 29.076 29.762 0.009 0.000 0.807 296 H HN 0.219 nan 8.280 nan 0.000 0.487 297 K N 0.761 121.216 120.400 0.092 0.000 2.356 297 K HA 0.114 4.434 4.320 0.000 0.000 0.195 297 K C 0.618 177.203 176.600 -0.024 0.000 1.037 297 K CA 0.446 56.739 56.287 0.011 0.000 1.014 297 K CB 0.477 32.980 32.500 0.006 0.000 0.815 297 K HN 0.095 nan 8.250 nan 0.000 0.507 298 K N -0.260 120.158 120.400 0.031 0.000 2.295 298 K HA 0.264 4.584 4.320 0.000 0.000 0.239 298 K C -0.896 175.809 176.600 0.175 0.000 0.991 298 K CA -0.639 55.684 56.287 0.061 0.000 0.845 298 K CB 1.370 33.925 32.500 0.091 0.000 1.197 298 K HN -0.164 nan 8.250 nan 0.000 0.441 299 W N 1.080 122.406 121.300 0.043 0.000 2.639 299 W HA 0.446 5.106 4.660 0.000 0.000 0.347 299 W C -0.212 176.319 176.519 0.019 0.000 1.067 299 W CA -0.488 56.873 57.345 0.026 0.000 1.218 299 W CB 1.548 31.017 29.460 0.014 0.000 1.393 299 W HN 0.465 nan 8.180 nan 0.000 0.557 300 Q N 1.595 121.464 119.800 0.116 0.000 2.377 300 Q HA 0.175 4.515 4.340 0.000 0.000 0.279 300 Q C -1.263 174.548 176.000 -0.315 0.000 1.049 300 Q CA -0.947 54.812 55.803 -0.073 0.000 0.825 300 Q CB 2.473 31.108 28.738 -0.173 0.000 1.401 300 Q HN 0.361 nan 8.270 nan 0.000 0.404 301 Y N 2.756 122.828 120.300 -0.380 0.000 2.712 301 Y HA -0.018 4.532 4.550 0.000 0.000 0.333 301 Y C 0.220 175.774 175.900 -0.576 0.000 1.225 301 Y CA 0.458 58.309 58.100 -0.414 0.000 1.499 301 Y CB 0.493 38.763 38.460 -0.317 0.000 1.288 301 Y HN 0.657 nan 8.280 nan 0.000 0.575 302 N N 4.493 122.448 118.700 -1.242 0.000 2.814 302 N HA -0.073 4.667 4.740 0.000 0.000 0.304 302 N C -0.957 173.896 175.510 -1.094 0.000 1.211 302 N CA 0.340 52.756 53.050 -1.058 0.000 1.158 302 N CB -0.482 37.648 38.487 -0.596 0.000 1.458 302 N HN 0.543 nan 8.380 nan 0.000 0.519 303 S N 2.466 117.699 115.700 -0.778 0.000 2.499 303 S HA 0.336 4.806 4.470 0.000 0.000 0.275 303 S C -1.377 173.156 174.600 -0.111 0.000 1.257 303 S CA -1.389 56.611 58.200 -0.335 0.000 1.050 303 S CB 0.900 64.057 63.200 -0.072 0.000 0.937 303 S HN 0.394 nan 8.310 nan 0.000 0.490 304 P HA 0.071 nan 4.420 nan 0.000 0.237 304 P C 0.680 178.024 177.300 0.073 0.000 1.178 304 P CA 0.507 63.623 63.100 0.026 0.000 0.766 304 P CB 0.012 31.740 31.700 0.047 0.000 0.876 305 L N -1.387 119.908 121.223 0.120 0.000 2.592 305 L HA 0.162 4.502 4.340 0.000 0.000 0.227 305 L C 0.524 177.492 176.870 0.164 0.000 1.127 305 L CA 0.053 55.000 54.840 0.179 0.000 0.884 305 L CB 0.175 42.385 42.059 0.251 0.000 1.065 305 L HN -0.265 nan 8.230 nan 0.000 0.457 306 V N 0.243 120.215 119.914 0.097 0.000 2.656 306 V HA 0.415 4.535 4.120 0.000 0.000 0.307 306 V C -2.125 173.994 176.094 0.041 0.000 1.051 306 V CA -1.602 60.740 62.300 0.071 0.000 0.893 306 V CB 1.869 33.690 31.823 -0.003 0.000 0.999 306 V HN -0.050 nan 8.190 nan 0.000 0.426 307 P HA 0.268 nan 4.420 nan 0.000 0.274 307 P C -0.478 176.818 177.300 -0.007 0.000 1.237 307 P CA -0.556 62.552 63.100 0.013 0.000 0.793 307 P CB 1.068 32.775 31.700 0.012 0.000 0.977 308 R N 1.593 122.061 120.500 -0.054 0.000 2.641 308 R HA 0.113 4.453 4.340 0.000 0.000 0.269 308 R C 0.596 176.828 176.300 -0.113 0.000 1.074 308 R CA -0.479 55.533 56.100 -0.147 0.000 1.133 308 R CB 0.209 30.412 30.300 -0.162 0.000 1.029 308 R HN 0.460 nan 8.270 nan 0.000 0.488 309 N N 1.681 120.289 118.700 -0.154 0.000 2.420 309 N HA -0.001 4.739 4.740 0.000 0.000 0.262 309 N C 0.307 175.782 175.510 -0.057 0.000 1.144 309 N CA 0.287 53.302 53.050 -0.058 0.000 0.952 309 N CB 1.496 39.978 38.487 -0.009 0.000 1.081 309 N HN 0.662 nan 8.380 nan 0.000 0.480 310 A N 4.009 126.810 122.820 -0.032 0.000 1.902 310 A HA -0.159 4.161 4.320 0.000 0.000 0.217 310 A C 1.938 179.503 177.584 -0.030 0.000 1.181 310 A CA 1.397 53.412 52.037 -0.037 0.000 0.623 310 A CB -0.416 18.563 19.000 -0.036 0.000 0.818 310 A HN 0.855 nan 8.150 nan 0.000 0.443 311 E N -0.178 120.018 120.200 -0.006 0.000 2.017 311 E HA -0.121 4.229 4.350 0.000 0.000 0.193 311 E C 0.484 177.069 176.600 -0.025 0.000 0.997 311 E CA 1.009 57.407 56.400 -0.003 0.000 0.804 311 E CB -0.395 29.333 29.700 0.046 0.000 0.757 311 E HN 0.663 nan 8.360 nan 0.000 0.448 312 L N -1.136 120.066 121.223 -0.035 0.000 2.418 312 L HA 0.451 4.791 4.340 0.000 0.000 0.265 312 L C 0.950 177.784 176.870 -0.060 0.000 1.143 312 L CA -0.188 54.618 54.840 -0.057 0.000 0.809 312 L CB 0.738 42.754 42.059 -0.072 0.000 1.124 312 L HN -0.018 nan 8.230 nan 0.000 0.456 313 G N -0.031 108.736 108.800 -0.055 0.000 2.913 313 G HA2 -0.038 3.922 3.960 0.000 0.000 0.145 313 G HA3 -0.038 3.922 3.960 0.000 0.000 0.145 313 G C -0.069 174.789 174.900 -0.070 0.000 1.801 313 G CA 0.120 45.187 45.100 -0.055 0.000 1.033 313 G HN 0.766 nan 8.290 nan 0.000 0.495 314 D N 0.759 121.125 120.400 -0.057 0.000 3.060 314 D HA 0.149 4.789 4.640 0.000 0.000 0.245 314 D C 0.263 176.535 176.300 -0.047 0.000 1.274 314 D CA -0.181 53.782 54.000 -0.061 0.000 0.864 314 D CB -0.274 40.498 40.800 -0.047 0.000 1.073 314 D HN 0.120 nan 8.370 nan 0.000 0.473 315 R N 1.135 121.608 120.500 -0.045 0.000 2.351 315 R HA 0.237 4.577 4.340 0.000 0.000 0.318 315 R C 0.267 176.573 176.300 0.011 0.000 1.055 315 R CA 0.292 56.388 56.100 -0.005 0.000 0.968 315 R CB 0.973 31.280 30.300 0.011 0.000 0.974 315 R HN -0.062 nan 8.270 nan 0.000 0.439 316 K N 0.814 121.221 120.400 0.012 0.000 2.385 316 K HA 0.559 4.879 4.320 0.000 0.000 0.248 316 K C -0.292 176.269 176.600 -0.066 0.000 0.955 316 K CA -0.795 55.474 56.287 -0.029 0.000 0.816 316 K CB 2.517 34.987 32.500 -0.050 0.000 1.250 316 K HN 0.651 nan 8.250 nan 0.000 0.434 317 G N 0.915 109.548 108.800 -0.278 0.000 2.630 317 G HA2 0.648 4.608 3.960 0.000 0.000 0.296 317 G HA3 0.648 4.608 3.960 0.000 0.000 0.296 317 G C -1.596 172.997 174.900 -0.512 0.000 1.285 317 G CA -0.746 44.062 45.100 -0.487 0.000 0.958 317 G HN 0.561 nan 8.290 nan 0.000 0.479 318 K N -0.853 119.297 120.400 -0.418 0.000 2.498 318 K HA 0.714 5.034 4.320 0.000 0.000 0.254 318 K C -1.143 175.306 176.600 -0.251 0.000 0.933 318 K CA -0.885 55.225 56.287 -0.295 0.000 0.806 318 K CB 2.396 34.785 32.500 -0.185 0.000 1.301 318 K HN 0.736 nan 8.250 nan 0.000 0.432 319 I N -1.839 118.612 120.570 -0.200 0.000 2.647 319 I HA 0.462 4.632 4.170 0.000 0.000 0.295 319 I C -0.624 175.431 176.117 -0.104 0.000 1.078 319 I CA -1.091 60.127 61.300 -0.137 0.000 1.048 319 I CB 1.859 39.817 38.000 -0.069 0.000 1.239 319 I HN 0.560 nan 8.210 nan 0.000 0.421 320 H N 4.993 124.044 119.070 -0.033 0.000 2.707 320 H HA 0.523 5.079 4.556 0.000 0.000 0.359 320 H C -0.294 174.995 175.328 -0.065 0.000 1.113 320 H CA 0.140 56.160 56.048 -0.047 0.000 1.422 320 H CB 1.521 31.256 29.762 -0.044 0.000 1.443 320 H HN 0.704 nan 8.280 nan 0.000 0.591 321 I N 0.922 121.513 120.570 0.034 0.000 2.603 321 I HA 0.539 4.709 4.170 0.000 0.000 0.300 321 I C -2.660 173.299 176.117 -0.263 0.000 1.017 321 I CA -2.452 58.765 61.300 -0.138 0.000 1.098 321 I CB 2.469 40.273 38.000 -0.327 0.000 1.279 321 I HN 0.270 nan 8.210 nan 0.000 0.437 322 P HA 0.308 nan 4.420 nan 0.000 0.277 322 P C -0.739 176.215 177.300 -0.576 0.000 1.271 322 P CA 0.001 62.735 63.100 -0.609 0.000 0.795 322 P CB 0.209 31.307 31.700 -1.003 0.000 1.101 323 F N -4.372 115.535 119.950 -0.071 0.000 2.905 323 F HA -0.143 4.384 4.527 0.000 0.000 0.291 323 F C -2.129 173.682 175.800 0.018 0.000 1.002 323 F CA -0.514 57.472 58.000 -0.023 0.000 0.978 323 F CB -3.184 35.804 39.000 -0.021 0.000 1.036 323 F HN 0.210 nan 8.300 nan 0.000 0.820 324 P HA 0.334 nan 4.420 nan 0.000 0.274 324 P C 0.053 177.462 177.300 0.182 0.000 1.237 324 P CA -0.584 62.589 63.100 0.120 0.000 0.793 324 P CB 1.098 32.807 31.700 0.016 0.000 0.977 325 L N 1.415 122.729 121.223 0.153 0.000 2.380 325 L HA 0.523 4.863 4.340 0.000 0.000 0.273 325 L C -0.215 176.623 176.870 -0.053 0.000 1.138 325 L CA 0.351 55.154 54.840 -0.062 0.000 0.832 325 L CB -0.477 41.503 42.059 -0.131 0.000 1.124 325 L HN 0.532 nan 8.230 nan 0.000 0.454 326 A N 4.174 126.942 122.820 -0.086 0.000 2.572 326 A HA 0.534 4.854 4.320 0.000 0.000 0.295 326 A C -1.123 176.423 177.584 -0.062 0.000 1.072 326 A CA -0.907 51.099 52.037 -0.052 0.000 0.691 326 A CB 0.982 19.966 19.000 -0.026 0.000 1.291 326 A HN 0.663 nan 8.150 nan 0.000 0.404 327 N N 0.795 119.470 118.700 -0.043 0.000 2.442 327 N HA 0.406 5.146 4.740 0.000 0.000 0.265 327 N C 0.150 175.643 175.510 -0.028 0.000 1.138 327 N CA 0.391 53.419 53.050 -0.037 0.000 0.956 327 N CB 1.350 39.821 38.487 -0.027 0.000 1.067 327 N HN 0.800 nan 8.380 nan 0.000 0.474 328 V N -0.468 119.429 119.914 -0.028 0.000 3.119 328 V HA 0.661 4.781 4.120 0.000 0.000 0.309 328 V C 0.088 176.175 176.094 -0.012 0.000 1.304 328 V CA -0.782 61.508 62.300 -0.018 0.000 1.057 328 V CB 1.592 33.405 31.823 -0.016 0.000 1.150 328 V HN 0.466 nan 8.190 nan 0.000 0.474 329 T N -0.332 114.219 114.554 -0.006 0.000 2.841 329 T HA 0.583 4.933 4.350 0.000 0.000 0.283 329 T C -0.979 173.724 174.700 0.004 0.000 1.000 329 T CA -0.197 61.901 62.100 -0.003 0.000 0.977 329 T CB 0.655 69.521 68.868 -0.004 0.000 0.979 329 T HN 0.979 nan 8.240 nan 0.000 0.446 330 c N 5.827 124.434 118.600 0.011 0.000 2.322 330 c HA 0.609 5.179 4.570 0.000 0.000 0.324 330 c C 0.270 174.369 174.090 0.016 0.000 1.284 330 c CA -1.083 55.265 56.329 0.031 0.000 1.606 330 c CB 0.294 42.839 42.510 0.057 0.000 2.251 330 c HN 0.777 nan 8.230 nan 0.000 0.502 331 R N 2.465 122.964 120.500 -0.000 0.000 2.267 331 R HA 0.464 4.804 4.340 0.000 0.000 0.319 331 R C -0.377 175.840 176.300 -0.139 0.000 1.067 331 R CA -0.033 56.024 56.100 -0.071 0.000 0.936 331 R CB 0.794 31.047 30.300 -0.079 0.000 1.006 331 R HN 0.702 nan 8.270 nan 0.000 0.452 332 V N 1.188 120.978 119.914 -0.208 0.000 2.604 332 V HA 0.610 4.730 4.120 0.000 0.000 0.305 332 V C -2.244 173.600 176.094 -0.418 0.000 1.043 332 V CA -2.574 59.512 62.300 -0.357 0.000 0.888 332 V CB 1.997 33.763 31.823 -0.095 0.000 0.995 332 V HN 0.547 nan 8.190 nan 0.000 0.429 333 P HA 0.389 nan 4.420 nan 0.000 0.274 333 P C -1.099 176.081 177.300 -0.201 0.000 1.256 333 P CA -0.423 62.457 63.100 -0.367 0.000 0.795 333 P CB 0.889 32.347 31.700 -0.404 0.000 1.038 334 K N 0.269 120.654 120.400 -0.025 0.000 2.358 334 K HA 0.567 4.887 4.320 0.000 0.000 0.260 334 K C -0.243 176.374 176.600 0.028 0.000 0.956 334 K CA -0.729 55.552 56.287 -0.011 0.000 0.834 334 K CB 1.789 34.297 32.500 0.014 0.000 1.102 334 K HN 0.487 nan 8.250 nan 0.000 0.431 335 A N 3.318 126.113 122.820 -0.041 0.000 2.498 335 A HA 0.053 4.373 4.320 0.000 0.000 0.239 335 A C 0.228 177.928 177.584 0.193 0.000 1.068 335 A CA -0.207 51.816 52.037 -0.022 0.000 0.766 335 A CB 0.020 18.781 19.000 -0.398 0.000 1.003 335 A HN 0.906 nan 8.150 nan 0.000 0.497 336 R N 3.008 123.654 120.500 0.244 0.000 2.585 336 R HA 0.034 4.374 4.340 0.000 0.000 0.275 336 R C -0.799 175.715 176.300 0.356 0.000 1.018 336 R CA -0.351 55.900 56.100 0.250 0.000 1.072 336 R CB 0.031 30.430 30.300 0.166 0.000 0.953 336 R HN 0.620 nan 8.270 nan 0.000 0.419 337 N N 4.886 123.745 118.700 0.265 0.000 2.411 337 N HA 0.051 4.791 4.740 0.000 0.000 0.265 337 N C -1.929 173.621 175.510 0.067 0.000 1.266 337 N CA -0.677 52.500 53.050 0.213 0.000 0.889 337 N CB 0.230 38.797 38.487 0.133 0.000 1.069 337 N HN 0.583 nan 8.380 nan 0.000 0.476 338 P HA 0.058 nan 4.420 nan 0.000 0.272 338 P C -0.375 176.847 177.300 -0.131 0.000 1.230 338 P CA -0.340 62.679 63.100 -0.136 0.000 0.788 338 P CB 0.249 31.724 31.700 -0.374 0.000 0.949 339 T N -1.095 113.411 114.554 -0.079 0.000 2.751 339 T HA 0.198 4.548 4.350 0.000 0.000 0.290 339 T C 0.282 174.874 174.700 -0.181 0.000 0.919 339 T CA -0.594 61.446 62.100 -0.100 0.000 1.136 339 T CB -0.086 68.753 68.868 -0.048 0.000 0.875 339 T HN 0.265 nan 8.240 nan 0.000 0.532 340 V N 5.182 124.952 119.914 -0.240 0.000 2.439 340 V HA 0.665 4.785 4.120 0.000 0.000 0.282 340 V C 0.199 175.975 176.094 -0.530 0.000 1.039 340 V CA -0.269 61.798 62.300 -0.389 0.000 0.913 340 V CB 1.356 32.951 31.823 -0.379 0.000 0.983 340 V HN 1.245 nan 8.190 nan 0.000 0.460 341 T N 3.805 118.014 114.554 -0.575 0.000 2.861 341 T HA 0.679 5.029 4.350 0.000 0.000 0.287 341 T C -1.017 173.350 174.700 -0.555 0.000 1.003 341 T CA -0.534 61.262 62.100 -0.507 0.000 0.977 341 T CB 1.228 69.944 68.868 -0.253 0.000 0.996 341 T HN 0.463 nan 8.240 nan 0.000 0.448 342 Y N 0.607 120.857 120.300 -0.083 0.000 2.496 342 Y HA 0.779 5.329 4.550 0.000 0.000 0.331 342 Y C 0.960 176.820 175.900 -0.068 0.000 1.140 342 Y CA -0.793 57.255 58.100 -0.086 0.000 1.166 342 Y CB 2.238 40.669 38.460 -0.049 0.000 1.249 342 Y HN 1.158 nan 8.280 nan 0.000 0.479 343 G N 0.579 109.439 108.800 0.101 0.000 2.727 343 G HA2 0.286 4.246 3.960 0.000 0.000 0.289 343 G HA3 0.286 4.246 3.960 0.000 0.000 0.289 343 G C -1.682 173.234 174.900 0.027 0.000 1.418 343 G CA -1.148 43.974 45.100 0.036 0.000 0.818 343 G HN 0.351 nan 8.290 nan 0.000 0.486 344 K N 1.510 121.916 120.400 0.010 0.000 2.361 344 K HA -0.019 4.301 4.320 0.000 0.000 0.283 344 K C 0.236 176.836 176.600 -0.001 0.000 1.078 344 K CA 0.197 56.487 56.287 0.006 0.000 1.041 344 K CB -0.404 32.097 32.500 0.003 0.000 0.932 344 K HN 0.582 nan 8.250 nan 0.000 0.462 345 N N 2.318 121.020 118.700 0.004 0.000 2.714 345 N HA -0.258 4.482 4.740 0.000 0.000 0.250 345 N C -0.703 174.795 175.510 -0.021 0.000 1.117 345 N CA 1.325 54.375 53.050 -0.000 0.000 0.719 345 N CB -0.767 37.722 38.487 0.004 0.000 1.081 345 N HN 0.830 nan 8.380 nan 0.000 0.557 346 Q N -2.497 117.286 119.800 -0.029 0.000 2.435 346 Q HA 0.723 5.063 4.340 0.000 0.000 0.282 346 Q C -1.473 174.480 176.000 -0.079 0.000 1.020 346 Q CA -0.911 54.850 55.803 -0.068 0.000 0.820 346 Q CB 2.332 31.027 28.738 -0.072 0.000 1.436 346 Q HN -0.037 nan 8.270 nan 0.000 0.395 347 V N 2.751 122.561 119.914 -0.174 0.000 2.540 347 V HA 0.628 4.748 4.120 0.000 0.000 0.302 347 V C -1.497 174.425 176.094 -0.286 0.000 1.035 347 V CA -0.773 61.373 62.300 -0.257 0.000 0.873 347 V CB 1.620 33.124 31.823 -0.532 0.000 0.992 347 V HN 0.765 nan 8.190 nan 0.000 0.428 348 I N 7.418 127.815 120.570 -0.289 0.000 2.389 348 I HA 0.529 4.699 4.170 0.000 0.000 0.288 348 I C -0.058 175.877 176.117 -0.303 0.000 0.999 348 I CA -0.032 61.111 61.300 -0.262 0.000 1.129 348 I CB 1.736 39.617 38.000 -0.198 0.000 1.288 348 I HN 0.455 nan 8.210 nan 0.000 0.444 349 M N 6.835 126.260 119.600 -0.292 0.000 2.243 349 M HA 0.492 4.972 4.480 0.000 0.000 0.324 349 M C -0.996 175.133 176.300 -0.286 0.000 1.031 349 M CA -0.508 54.609 55.300 -0.306 0.000 0.949 349 M CB 1.986 34.379 32.600 -0.344 0.000 1.615 349 M HN 0.356 nan 8.290 nan 0.000 0.430 350 L N 5.255 126.332 121.223 -0.243 0.000 2.288 350 L HA 0.428 4.768 4.340 0.000 0.000 0.283 350 L C -0.842 175.841 176.870 -0.312 0.000 1.072 350 L CA -0.313 54.383 54.840 -0.239 0.000 0.862 350 L CB 0.155 42.186 42.059 -0.048 0.000 1.245 350 L HN 0.579 nan 8.230 nan 0.000 0.432 351 L N 3.844 124.785 121.223 -0.470 0.000 2.319 351 L HA 0.223 4.563 4.340 0.000 0.000 0.280 351 L C -0.768 175.846 176.870 -0.427 0.000 1.099 351 L CA -0.126 54.411 54.840 -0.505 0.000 0.828 351 L CB 0.189 41.850 42.059 -0.664 0.000 1.150 351 L HN 0.426 nan 8.230 nan 0.000 0.442 352 Y N 3.878 124.155 120.300 -0.039 0.000 2.837 352 Y HA 0.307 4.857 4.550 0.000 0.000 0.356 352 Y C -2.023 173.939 175.900 0.104 0.000 1.035 352 Y CA -2.235 55.871 58.100 0.010 0.000 1.165 352 Y CB 0.504 38.956 38.460 -0.014 0.000 1.147 352 Y HN 0.427 nan 8.280 nan 0.000 0.628 353 P HA 0.194 nan 4.420 nan 0.000 0.284 353 P C -0.123 177.175 177.300 -0.003 0.000 1.253 353 P CA -0.278 62.904 63.100 0.138 0.000 0.800 353 P CB 1.847 33.648 31.700 0.168 0.000 0.961 354 D N 0.125 120.480 120.400 -0.074 0.000 2.354 354 D HA 0.011 4.651 4.640 0.000 0.000 0.209 354 D C 0.711 177.090 176.300 0.131 0.000 1.015 354 D CA 1.022 55.044 54.000 0.037 0.000 0.867 354 D CB 0.222 41.099 40.800 0.128 0.000 0.933 354 D HN 0.635 nan 8.370 nan 0.000 0.520 355 H N -2.100 117.043 119.070 0.121 0.000 3.014 355 H HA 0.339 4.895 4.556 0.000 0.000 0.337 355 H C -3.205 172.211 175.328 0.147 0.000 1.320 355 H CA -1.983 54.154 56.048 0.148 0.000 1.128 355 H CB 0.239 30.102 29.762 0.169 0.000 1.862 355 H HN -0.365 nan 8.280 nan 0.000 0.536 356 P HA 0.088 nan 4.420 nan 0.000 0.261 356 P C -0.560 176.985 177.300 0.408 0.000 1.183 356 P CA 0.591 63.867 63.100 0.294 0.000 0.761 356 P CB 0.316 32.114 31.700 0.164 0.000 0.785 357 T N 4.197 118.906 114.554 0.259 0.000 2.841 357 T HA 0.352 4.702 4.350 0.000 0.000 0.285 357 T C -0.154 174.379 174.700 -0.279 0.000 0.991 357 T CA -0.612 61.408 62.100 -0.133 0.000 0.966 357 T CB 0.776 69.192 68.868 -0.753 0.000 0.962 357 T HN 0.220 nan 8.240 nan 0.000 0.438 358 L N 4.358 125.145 121.223 -0.727 0.000 2.360 358 L HA 0.434 4.774 4.340 0.000 0.000 0.276 358 L C -0.574 176.073 176.870 -0.372 0.000 1.121 358 L CA -0.507 53.748 54.840 -0.975 0.000 0.845 358 L CB 0.381 41.684 42.059 -1.260 0.000 1.143 358 L HN 0.396 nan 8.230 nan 0.000 0.452 359 L N 5.624 126.765 121.223 -0.138 0.000 2.319 359 L HA 0.497 4.837 4.340 0.000 0.000 0.281 359 L C -0.552 176.334 176.870 0.028 0.000 1.005 359 L CA -0.044 54.890 54.840 0.156 0.000 0.828 359 L CB 1.482 43.752 42.059 0.352 0.000 1.227 359 L HN 0.737 nan 8.230 nan 0.000 0.415 360 S N 4.707 120.436 115.700 0.049 0.000 2.542 360 S HA 0.841 5.311 4.470 0.000 0.000 0.293 360 S C -1.036 173.616 174.600 0.087 0.000 1.089 360 S CA -0.582 57.568 58.200 -0.083 0.000 0.961 360 S CB 2.134 65.334 63.200 -0.000 0.000 1.062 360 S HN 0.588 nan 8.310 nan 0.000 0.483 361 Y N -0.879 119.338 120.300 -0.137 0.000 2.581 361 Y HA 0.862 5.412 4.550 0.000 0.000 0.337 361 Y C -0.850 175.033 175.900 -0.029 0.000 1.108 361 Y CA -1.348 56.725 58.100 -0.045 0.000 1.033 361 Y CB 1.230 39.668 38.460 -0.036 0.000 1.318 361 Y HN 1.072 nan 8.280 nan 0.000 0.459 362 R N 0.913 121.529 120.500 0.192 0.000 2.643 362 R HA 0.566 4.906 4.340 0.000 0.000 0.269 362 R C -1.580 174.785 176.300 0.108 0.000 1.037 362 R CA -0.944 55.240 56.100 0.140 0.000 0.894 362 R CB 1.340 31.737 30.300 0.162 0.000 1.238 362 R HN 0.629 nan 8.270 nan 0.000 0.459 366 E N -0.440 119.784 120.200 0.041 0.000 2.110 366 E HA -0.082 4.268 4.350 0.000 0.000 0.193 366 E C 0.589 177.208 176.600 0.032 0.000 0.988 366 E CA 0.963 57.383 56.400 0.033 0.000 0.804 366 E CB 0.101 29.819 29.700 0.029 0.000 0.745 366 E HN 0.356 nan 8.360 nan 0.000 0.458 367 E N 0.629 120.850 120.200 0.034 0.000 2.103 367 E HA 0.087 4.437 4.350 0.000 0.000 0.254 367 E C -1.960 174.666 176.600 0.043 0.000 0.940 367 E CA -2.077 54.344 56.400 0.035 0.000 0.771 367 E CB 1.146 30.865 29.700 0.032 0.000 1.153 367 E HN 0.134 nan 8.360 nan 0.000 0.428 368 P HA -0.096 nan 4.420 nan 0.000 0.219 368 P C 0.066 177.408 177.300 0.071 0.000 1.150 368 P CA 0.517 63.654 63.100 0.061 0.000 0.814 368 P CB 0.011 31.749 31.700 0.063 0.000 0.787 369 N N -1.131 117.606 118.700 0.062 0.000 2.667 369 N HA -0.253 4.487 4.740 0.000 0.000 0.263 369 N C -0.823 174.699 175.510 0.019 0.000 1.038 369 N CA 0.146 53.224 53.050 0.046 0.000 0.749 369 N CB -2.260 36.250 38.487 0.039 0.000 0.892 369 N HN 0.222 nan 8.380 nan 0.000 0.546 370 Y N 1.168 121.422 120.300 -0.076 0.000 2.620 370 Y HA 0.309 4.859 4.550 0.000 0.000 0.330 370 Y C 0.520 176.288 175.900 -0.221 0.000 1.186 370 Y CA 0.330 58.345 58.100 -0.142 0.000 1.467 370 Y CB 0.535 38.933 38.460 -0.103 0.000 1.262 370 Y HN 0.435 nan 8.280 nan 0.000 0.550 371 Q N 4.440 123.539 119.800 -1.169 0.000 2.359 371 Q HA 0.377 4.717 4.340 0.000 0.000 0.274 371 Q C -1.662 173.566 176.000 -1.287 0.000 1.074 371 Q CA -0.880 54.280 55.803 -1.071 0.000 0.810 371 Q CB 2.003 30.170 28.738 -0.951 0.000 1.342 371 Q HN 0.756 nan 8.270 nan 0.000 0.427 372 E N 0.884 120.649 120.200 -0.726 0.000 2.356 372 E HA 0.687 5.037 4.350 0.000 0.000 0.275 372 E C -1.396 175.088 176.600 -0.193 0.000 0.904 372 E CA -1.011 55.121 56.400 -0.447 0.000 0.757 372 E CB 2.198 31.719 29.700 -0.297 0.000 1.232 372 E HN 0.475 nan 8.360 nan 0.000 0.442 373 E N 1.693 121.816 120.200 -0.129 0.000 2.335 373 E HA 0.302 4.652 4.350 0.000 0.000 0.280 373 E C -1.708 174.884 176.600 -0.013 0.000 0.918 373 E CA -0.998 55.401 56.400 -0.001 0.000 0.765 373 E CB 0.930 30.667 29.700 0.063 0.000 1.218 373 E HN 0.511 nan 8.360 nan 0.000 0.425 374 W N 2.632 123.969 121.300 0.062 0.000 2.358 374 W HA 0.372 5.032 4.660 0.000 0.000 0.307 374 W C -0.464 176.112 176.519 0.095 0.000 1.203 374 W CA -0.494 56.891 57.345 0.067 0.000 1.279 374 W CB 1.411 30.895 29.460 0.040 0.000 1.264 374 W HN 0.291 nan 8.180 nan 0.000 0.474 375 V N 6.730 126.842 119.914 0.329 0.000 2.385 375 V HA 0.023 4.143 4.120 0.000 0.000 0.269 375 V C 0.879 177.142 176.094 0.282 0.000 1.043 375 V CA -0.392 62.089 62.300 0.303 0.000 0.906 375 V CB 1.020 33.089 31.823 0.410 0.000 0.995 375 V HN 0.631 nan 8.190 nan 0.000 0.467 376 M N 2.382 122.122 119.600 0.234 0.000 2.412 376 M HA 0.231 4.711 4.480 0.000 0.000 0.263 376 M C 0.928 177.365 176.300 0.228 0.000 1.122 376 M CA 1.383 56.812 55.300 0.216 0.000 1.179 376 M CB -0.420 32.291 32.600 0.185 0.000 1.335 376 M HN 0.700 nan 8.290 nan 0.000 0.465 377 H N 0.258 119.387 119.070 0.099 0.000 3.218 377 H HA 0.370 4.926 4.556 0.000 0.000 0.303 377 H C -0.576 174.764 175.328 0.020 0.000 1.605 377 H CA -0.718 55.371 56.048 0.069 0.000 1.298 377 H CB 1.596 31.389 29.762 0.052 0.000 1.856 377 H HN -0.066 nan 8.280 nan 0.000 0.656 378 K N 2.078 122.484 120.400 0.010 0.000 2.430 378 K HA 0.008 4.328 4.320 0.000 0.000 0.280 378 K C -0.160 176.373 176.600 -0.112 0.000 1.063 378 K CA 0.814 57.010 56.287 -0.153 0.000 1.071 378 K CB 0.309 32.739 32.500 -0.116 0.000 0.899 378 K HN 0.252 nan 8.250 nan 0.000 0.473 379 K N 2.801 123.079 120.400 -0.203 0.000 2.535 379 K HA 0.112 4.432 4.320 0.000 0.000 0.251 379 K C -1.464 175.007 176.600 -0.215 0.000 0.942 379 K CA -0.541 55.658 56.287 -0.145 0.000 0.798 379 K CB 1.747 34.212 32.500 -0.059 0.000 1.267 379 K HN 0.527 nan 8.250 nan 0.000 0.434 380 E N 3.347 123.442 120.200 -0.175 0.000 2.174 380 E HA 0.254 4.604 4.350 0.000 0.000 0.282 380 E C -0.935 175.569 176.600 -0.159 0.000 0.992 380 E CA -0.806 55.485 56.400 -0.182 0.000 0.803 380 E CB 1.250 30.862 29.700 -0.145 0.000 1.090 380 E HN 0.395 nan 8.360 nan 0.000 0.396 381 V N 1.895 121.694 119.914 -0.193 0.000 2.448 381 V HA 0.517 4.637 4.120 0.000 0.000 0.295 381 V C -0.406 175.560 176.094 -0.213 0.000 1.025 381 V CA -0.878 61.309 62.300 -0.189 0.000 0.859 381 V CB 1.478 33.183 31.823 -0.196 0.000 0.988 381 V HN 0.337 nan 8.190 nan 0.000 0.431 382 V N 6.407 126.208 119.914 -0.188 0.000 2.328 382 V HA 0.527 4.647 4.120 0.000 0.000 0.278 382 V C -0.281 175.680 176.094 -0.222 0.000 1.021 382 V CA -0.264 61.924 62.300 -0.185 0.000 0.838 382 V CB 0.963 32.708 31.823 -0.131 0.000 0.999 382 V HN 0.766 nan 8.190 nan 0.000 0.447 383 L N 4.632 125.691 121.223 -0.273 0.000 2.341 383 L HA 0.583 4.923 4.340 0.000 0.000 0.278 383 L C 0.635 177.377 176.870 -0.214 0.000 1.005 383 L CA -0.064 54.581 54.840 -0.324 0.000 0.818 383 L CB 2.378 44.149 42.059 -0.480 0.000 1.259 383 L HN 0.778 nan 8.230 nan 0.000 0.418 384 T N 0.232 114.697 114.554 -0.148 0.000 2.794 384 T HA 0.490 4.840 4.350 0.000 0.000 0.296 384 T C -0.080 174.577 174.700 -0.071 0.000 0.949 384 T CA -0.688 61.361 62.100 -0.086 0.000 1.101 384 T CB 0.590 69.431 68.868 -0.046 0.000 0.905 384 T HN 0.208 nan 8.240 nan 0.000 0.516 385 V N 7.282 127.162 119.914 -0.057 0.000 2.334 385 V HA 0.344 4.464 4.120 0.000 0.000 0.267 385 V C -1.715 174.378 176.094 -0.001 0.000 1.040 385 V CA -1.746 60.534 62.300 -0.034 0.000 0.866 385 V CB 0.396 32.201 31.823 -0.029 0.000 1.019 385 V HN 0.829 nan 8.190 nan 0.000 0.468 386 P HA 0.197 nan 4.420 nan 0.000 0.276 386 P C 1.167 178.504 177.300 0.062 0.000 1.261 386 P CA -0.215 62.904 63.100 0.031 0.000 0.800 386 P CB 0.810 32.529 31.700 0.032 0.000 1.066 387 T N -1.960 112.641 114.554 0.078 0.000 2.737 387 T HA -0.220 4.130 4.350 0.000 0.000 0.269 387 T C 1.426 176.233 174.700 0.179 0.000 1.040 387 T CA 1.470 63.639 62.100 0.115 0.000 1.142 387 T CB -0.918 67.999 68.868 0.082 0.000 0.861 387 T HN 0.556 nan 8.240 nan 0.000 0.456 388 E N 2.249 122.534 120.200 0.143 0.000 2.204 388 E HA 0.225 4.575 4.350 0.000 0.000 0.194 388 E C 1.338 178.066 176.600 0.213 0.000 0.989 388 E CA 0.669 57.174 56.400 0.174 0.000 0.824 388 E CB -0.750 29.015 29.700 0.109 0.000 0.756 388 E HN 0.822 nan 8.360 nan 0.000 0.477 389 G N 0.539 109.367 108.800 0.047 0.000 2.484 389 G HA2 0.117 4.077 3.960 0.000 0.000 0.685 389 G HA3 0.117 4.077 3.960 0.000 0.000 0.685 389 G C -1.831 172.920 174.900 -0.247 0.000 1.294 389 G CA -0.392 44.509 45.100 -0.332 0.000 0.879 389 G HN 0.219 nan 8.290 nan 0.000 0.646 390 L N 0.303 121.336 121.223 -0.316 0.000 2.381 390 L HA 0.809 5.149 4.340 0.000 0.000 0.274 390 L C -0.074 176.736 176.870 -0.100 0.000 0.988 390 L CA -0.639 54.136 54.840 -0.108 0.000 0.824 390 L CB 1.856 43.910 42.059 -0.009 0.000 1.263 390 L HN 0.745 nan 8.230 nan 0.000 0.410 391 E N 4.005 124.191 120.200 -0.024 0.000 2.133 391 E HA 0.567 4.917 4.350 0.000 0.000 0.274 391 E C -1.712 174.966 176.600 0.129 0.000 0.930 391 E CA -0.631 55.769 56.400 0.001 0.000 0.770 391 E CB 1.571 31.260 29.700 -0.018 0.000 1.104 391 E HN 0.487 nan 8.360 nan 0.000 0.403 392 V N 3.703 123.728 119.914 0.184 0.000 2.487 392 V HA 0.349 4.469 4.120 0.000 0.000 0.298 392 V C -0.294 175.876 176.094 0.128 0.000 1.028 392 V CA -0.759 61.697 62.300 0.261 0.000 0.860 392 V CB 1.902 33.974 31.823 0.415 0.000 0.991 392 V HN 0.683 nan 8.190 nan 0.000 0.427 393 T N 4.753 119.369 114.554 0.104 0.000 2.772 393 T HA 0.312 4.662 4.350 0.000 0.000 0.288 393 T C -0.707 174.065 174.700 0.119 0.000 0.994 393 T CA -0.193 61.902 62.100 -0.009 0.000 0.951 393 T CB 0.866 69.721 68.868 -0.022 0.000 0.933 393 T HN 0.796 nan 8.240 nan 0.000 0.447 394 W N 4.684 125.897 121.300 -0.145 0.000 2.322 394 W HA 0.434 5.094 4.660 0.000 0.000 0.321 394 W C 0.591 177.078 176.519 -0.054 0.000 0.991 394 W CA -0.425 56.903 57.345 -0.027 0.000 1.448 394 W CB 0.219 29.775 29.460 0.161 0.000 1.239 394 W HN 1.076 nan 8.180 nan 0.000 0.399 395 G N 4.981 113.527 108.800 -0.425 0.000 2.574 395 G HA2 -0.402 3.558 3.960 0.000 0.000 0.286 395 G HA3 -0.402 3.558 3.960 0.000 0.000 0.286 395 G C 0.697 175.456 174.900 -0.236 0.000 1.212 395 G CA 0.657 45.490 45.100 -0.446 0.000 0.979 395 G HN 0.600 nan 8.290 nan 0.000 0.557 396 N N 2.346 120.936 118.700 -0.183 0.000 2.461 396 N HA 0.020 4.760 4.740 0.000 0.000 0.188 396 N C 0.626 176.078 175.510 -0.097 0.000 1.134 396 N CA 0.269 53.251 53.050 -0.113 0.000 0.878 396 N CB -0.284 38.147 38.487 -0.093 0.000 0.972 396 N HN 0.458 nan 8.380 nan 0.000 0.456 397 N N 1.708 120.344 118.700 -0.107 0.000 2.444 397 N HA 0.018 4.758 4.740 0.000 0.000 0.255 397 N C 0.329 175.754 175.510 -0.142 0.000 1.255 397 N CA 0.125 53.127 53.050 -0.081 0.000 0.933 397 N CB 0.930 39.400 38.487 -0.029 0.000 1.143 397 N HN 0.040 nan 8.380 nan 0.000 0.453 398 E N 1.765 121.895 120.200 -0.116 0.000 2.392 398 E HA 0.129 4.479 4.350 0.000 0.000 0.264 398 E C -1.901 174.550 176.600 -0.249 0.000 1.024 398 E CA -1.276 55.052 56.400 -0.120 0.000 0.903 398 E CB -0.047 29.626 29.700 -0.045 0.000 0.963 398 E HN 0.347 nan 8.360 nan 0.000 0.432 399 P HA -0.015 nan 4.420 nan 0.000 0.265 399 P C -0.860 176.323 177.300 -0.195 0.000 1.193 399 P CA 0.314 63.277 63.100 -0.230 0.000 0.765 399 P CB 0.085 31.728 31.700 -0.095 0.000 0.823 400 Y N 1.327 121.607 120.300 -0.034 0.000 2.304 400 Y HA 0.368 4.918 4.550 0.000 0.000 0.328 400 Y C 1.240 176.921 175.900 -0.365 0.000 1.123 400 Y CA -0.209 57.772 58.100 -0.198 0.000 1.218 400 Y CB 0.933 39.283 38.460 -0.182 0.000 1.207 400 Y HN 0.174 nan 8.280 nan 0.000 0.495 401 K N 3.189 123.374 120.400 -0.359 0.000 2.244 401 K HA 0.503 4.823 4.320 0.000 0.000 0.260 401 K C -1.719 174.442 176.600 -0.731 0.000 0.951 401 K CA -0.759 55.217 56.287 -0.519 0.000 0.826 401 K CB 1.299 33.556 32.500 -0.404 0.000 1.108 401 K HN 0.539 nan 8.250 nan 0.000 0.433 402 Y N 1.257 121.298 120.300 -0.432 0.000 2.409 402 Y HA 0.445 4.995 4.550 0.000 0.000 0.343 402 Y C -0.511 175.139 175.900 -0.417 0.000 0.973 402 Y CA -0.730 57.221 58.100 -0.249 0.000 1.064 402 Y CB 1.585 39.982 38.460 -0.104 0.000 1.207 402 Y HN 0.394 nan 8.280 nan 0.000 0.452 403 W N 3.052 124.421 121.300 0.115 0.000 3.022 403 W HA 0.425 5.085 4.660 0.000 0.000 0.335 403 W C -2.571 173.953 176.519 0.009 0.000 1.133 403 W CA -1.792 55.582 57.345 0.048 0.000 1.219 403 W CB 2.171 31.641 29.460 0.016 0.000 1.409 403 W HN 0.374 nan 8.180 nan 0.000 0.507 404 P HA 0.156 nan 4.420 nan 0.000 0.276 404 P C -0.529 176.822 177.300 0.085 0.000 1.244 404 P CA -0.258 62.906 63.100 0.106 0.000 0.801 404 P CB 0.948 32.696 31.700 0.080 0.000 1.006 405 Q N 1.266 121.086 119.800 0.034 0.000 2.286 405 Q HA 0.123 4.463 4.340 0.000 0.000 0.257 405 Q C 0.697 176.705 176.000 0.015 0.000 0.941 405 Q CA -0.442 55.369 55.803 0.014 0.000 0.912 405 Q CB 1.476 30.211 28.738 -0.005 0.000 1.192 405 Q HN 0.457 nan 8.270 nan 0.000 0.410 406 L N 1.165 122.393 121.223 0.007 0.000 2.044 406 L HA -0.019 4.321 4.340 0.000 0.000 0.205 406 L C 0.794 177.665 176.870 0.002 0.000 1.075 406 L CA 1.944 56.787 54.840 0.005 0.000 0.747 406 L CB -0.418 41.639 42.059 -0.003 0.000 0.903 406 L HN 0.859 nan 8.230 nan 0.000 0.435 407 S N 0.000 115.699 115.700 -0.002 0.000 2.498 407 S HA 0.000 4.470 4.470 0.000 0.000 0.327 407 S CA 0.000 nan 58.200 nan 0.000 1.107 407 S CB 0.000 nan 63.200 nan 0.000 0.593 407 S HN 0.000 nan 8.310 nan 0.000 0.517