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_G 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 2.170 122.534 120.300 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 59.680 58.100 0.046 0.000 1.325 73 Y CB -0.071 38.356 38.460 -0.054 0.000 1.007 73 Y HN 0.463 nan 8.280 nan 0.000 0.542 74 K N -0.076 120.403 120.400 0.133 0.000 2.228 74 K HA 0.016 4.336 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 1.261 57.593 56.287 0.075 0.000 0.960 74 K CB -0.233 32.299 32.500 0.053 0.000 0.743 74 K HN 0.194 nan 8.250 nan 0.000 0.458 75 A N 1.765 124.609 122.820 0.041 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 0.859 52.901 52.037 0.009 0.000 0.675 75 A CB -0.415 18.538 19.000 -0.077 0.000 0.845 75 A HN 0.593 nan 8.150 nan 0.000 0.455 76 T N -0.897 113.772 114.554 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 -0.300 120.349 120.500 0.249 0.000 2.680 77 R HA 0.654 4.994 4.340 0.000 0.000 0.269 77 R C -3.253 173.209 176.300 0.271 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 0.143 nan 4.420 nan 0.000 0.274 78 P C -1.465 175.974 177.300 0.231 0.000 1.237 78 P CA -0.098 63.093 63.100 0.151 0.000 0.793 78 P CB 0.344 32.028 31.700 -0.027 0.000 0.977 79 Y N -1.291 119.073 120.300 0.105 0.000 2.644 79 Y HA 0.697 5.247 4.550 0.000 0.000 0.338 79 Y C -1.397 174.551 175.900 0.081 0.000 1.119 79 Y CA -1.666 56.484 58.100 0.083 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 2.385 123.758 121.223 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 0.309 0.000 1.035 80 L CA -0.701 54.253 54.840 0.191 0.000 0.806 80 L CB 1.443 43.605 42.059 0.171 0.000 1.214 80 L HN 0.947 nan 8.230 nan 0.000 0.426 81 A N 1.829 124.798 122.820 0.248 0.000 2.566 81 A HA 0.392 4.712 4.320 0.000 0.000 0.292 81 A C -1.151 176.577 177.584 0.240 0.000 1.112 81 A CA -0.617 51.601 52.037 0.301 0.000 0.707 81 A CB 1.234 20.449 19.000 0.359 0.000 1.302 81 A HN 0.767 nan 8.150 nan 0.000 0.409 82 H N 0.010 119.178 119.070 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 0.098 0.000 1.030 82 H CA 0.988 57.088 56.048 0.087 0.000 1.445 82 H CB 0.536 30.339 29.762 0.068 0.000 1.449 82 H HN 0.718 nan 8.280 nan 0.000 0.581 83 c N 9.093 127.330 118.600 -0.605 0.000 2.431 83 c HA 0.306 4.876 4.570 0.000 0.000 0.321 83 c C -1.522 172.202 174.090 -0.611 0.000 1.202 83 c CA -1.701 54.359 56.329 -0.448 0.000 1.398 83 c CB 1.239 43.682 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 -0.181 177.038 177.300 -0.135 0.000 1.156 84 P CA 1.375 64.319 63.100 -0.261 0.000 0.787 84 P CB 0.238 31.793 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 -0.121 176.176 176.300 -0.004 0.000 1.336 85 D CA -0.495 53.478 54.000 -0.047 0.000 0.976 85 D CB 0.177 40.952 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 1.048 175.171 174.090 0.054 0.000 1.257 86 c CA 0.400 56.757 56.329 0.046 0.000 1.699 86 c CB -0.994 41.552 42.510 0.060 0.000 1.904 86 c HN 0.774 nan 8.230 nan 0.000 0.603 87 G N 0.396 109.231 108.800 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 -0.319 174.637 174.900 0.093 0.000 1.551 87 G CA -0.464 44.672 45.100 0.060 0.000 0.946 87 G HN 0.052 nan 8.290 nan 0.000 0.662 88 E N -0.629 119.608 120.200 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 2.904 59.339 56.400 0.057 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 -0.506 108.243 108.800 -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 -0.086 174.652 174.900 -0.272 0.000 0.983 89 G CA 0.442 45.435 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 0.330 175.654 175.328 -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 31.459 29.762 0.004 0.000 1.436 90 H HN 0.189 nan 8.280 nan 0.000 0.480 91 S N 1.819 117.584 115.700 0.107 0.000 2.580 91 S HA 0.379 4.849 4.470 0.000 0.000 0.274 91 S C 0.257 174.875 174.600 0.030 0.000 1.329 91 S CA -0.397 57.834 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 3.946 122.527 118.600 -0.031 0.000 3.321 92 c HA 0.553 5.123 4.570 0.000 0.000 0.329 92 c C -1.101 172.912 174.090 -0.128 0.000 1.394 92 c CA -0.980 55.312 56.329 -0.062 0.000 1.291 92 c CB 0.577 43.115 42.510 0.047 0.000 1.606 92 c HN 0.903 nan 8.230 nan 0.000 0.463 93 H N 1.905 121.049 119.070 0.124 0.000 3.008 93 H HA 0.361 4.917 4.556 0.000 0.000 0.268 93 H C 0.410 175.796 175.328 0.097 0.000 1.323 93 H CA 0.545 56.667 56.048 0.124 0.000 1.401 93 H CB 1.006 30.839 29.762 0.119 0.000 1.556 93 H HN 0.743 nan 8.280 nan 0.000 0.502 94 S N 4.051 119.834 115.700 0.138 0.000 2.545 94 S HA 0.141 4.611 4.470 0.000 0.000 0.275 94 S C -1.442 173.196 174.600 0.063 0.000 1.299 94 S CA -1.356 56.900 58.200 0.093 0.000 1.048 94 S CB 0.954 64.188 63.200 0.056 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 0.249 63.375 63.100 0.043 0.000 0.807 95 P CB 0.260 32.049 31.700 0.148 0.000 1.150 96 V N -0.769 119.151 119.914 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 61.574 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 1.168 123.927 122.820 -0.101 0.000 2.511 97 A HA 0.490 4.810 4.320 0.000 0.000 0.242 97 A C -0.070 177.415 177.584 -0.165 0.000 1.069 97 A CA 0.221 52.209 52.037 -0.083 0.000 0.763 97 A CB 0.087 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 2.662 123.754 121.223 -0.219 0.000 2.290 98 L HA 0.221 4.561 4.340 0.000 0.000 0.284 98 L C 1.025 177.684 176.870 -0.352 0.000 1.078 98 L CA -0.416 54.171 54.840 -0.422 0.000 0.815 98 L CB 0.866 42.460 42.059 -0.775 0.000 1.162 98 L HN 0.843 nan 8.230 nan 0.000 0.435 99 E N 2.658 122.697 120.200 -0.269 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 0.541 56.864 56.400 -0.129 0.000 0.842 99 E CB 0.577 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 -0.185 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 55.677 56.100 -0.122 0.000 0.927 100 R CB 1.118 31.398 30.300 -0.034 0.000 1.240 100 R HN -0.079 nan 8.270 nan 0.000 0.449 101 I N 3.956 124.403 120.570 -0.205 0.000 2.355 101 I HA 0.454 4.625 4.170 0.000 0.000 0.288 101 I C -0.043 175.981 176.117 -0.154 0.000 0.999 101 I CA -0.664 60.437 61.300 -0.331 0.000 1.163 101 I CB 1.756 39.293 38.000 -0.773 0.000 1.316 101 I HN 0.353 nan 8.210 nan 0.000 0.454 102 R N 4.657 125.100 120.500 -0.096 0.000 2.294 102 R HA 0.359 4.699 4.340 0.000 0.000 0.319 102 R C -0.055 176.341 176.300 0.160 0.000 0.984 102 R CA -0.415 55.716 56.100 0.052 0.000 0.861 102 R CB 0.910 31.230 30.300 0.034 0.000 1.104 102 R HN 0.762 nan 8.270 nan 0.000 0.451 103 N N 0.705 119.574 118.700 0.282 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 52.913 53.050 0.334 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 0.585 120.939 120.200 0.257 0.000 2.299 104 E HA 0.108 4.458 4.350 0.000 0.000 0.193 104 E C 0.522 177.117 176.600 -0.008 0.000 0.998 104 E CA 0.148 56.617 56.400 0.116 0.000 0.851 104 E CB 0.287 30.054 29.700 0.111 0.000 0.795 104 E HN 0.543 nan 8.360 nan 0.000 0.492 105 A N 1.520 124.289 122.820 -0.085 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 -0.042 0.000 1.114 105 A CA 0.213 52.136 52.037 -0.189 0.000 0.780 105 A CB -0.107 18.718 19.000 -0.293 0.000 1.061 105 A HN 0.286 nan 8.150 nan 0.000 0.505 106 T N -0.078 114.445 114.554 -0.050 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 -0.016 0.000 1.088 106 T CA 1.290 63.378 62.100 -0.021 0.000 1.127 106 T CB -0.281 68.575 68.868 -0.019 0.000 0.883 106 T HN 0.749 nan 8.240 nan 0.000 0.493 107 D N 1.454 121.843 120.400 -0.019 0.000 2.371 107 D HA 0.109 4.749 4.640 0.000 0.000 0.221 107 D C 1.730 178.032 176.300 0.004 0.000 0.986 107 D CA 0.871 54.867 54.000 -0.007 0.000 0.899 107 D CB -0.789 40.011 40.800 -0.000 0.000 0.902 107 D HN 0.649 nan 8.370 nan 0.000 0.530 108 G N -0.373 108.448 108.800 0.034 0.000 2.194 108 G HA2 -0.247 3.713 3.960 0.000 0.000 0.236 108 G HA3 -0.247 3.713 3.960 0.000 0.000 0.236 108 G C 0.397 175.399 174.900 0.171 0.000 0.987 108 G CA 0.236 45.390 45.100 0.091 0.000 0.635 108 G HN 0.455 nan 8.290 nan 0.000 0.520 109 T N 1.894 116.532 114.554 0.141 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 0.273 0.000 1.012 109 T CA 0.320 62.527 62.100 0.177 0.000 1.151 109 T CB 1.114 70.091 68.868 0.182 0.000 0.946 109 T HN 0.360 nan 8.240 nan 0.000 0.542 110 L N 3.568 124.864 121.223 0.121 0.000 2.282 110 L HA 0.461 4.801 4.340 0.000 0.000 0.288 110 L C 0.500 177.273 176.870 -0.162 0.000 1.033 110 L CA -0.665 54.186 54.840 0.018 0.000 0.807 110 L CB 1.234 43.224 42.059 -0.116 0.000 1.209 110 L HN 0.478 nan 8.230 nan 0.000 0.423 111 K N 4.729 124.910 120.400 -0.366 0.000 2.292 111 K HA 0.517 4.837 4.320 0.000 0.000 0.270 111 K C -0.957 175.507 176.600 -0.228 0.000 1.062 111 K CA -0.412 55.575 56.287 -0.499 0.000 0.916 111 K CB 0.537 32.375 32.500 -1.103 0.000 1.166 111 K HN 0.491 nan 8.250 nan 0.000 0.458 112 I N 3.445 123.919 120.570 -0.160 0.000 2.336 112 I HA 0.179 4.349 4.170 0.000 0.000 0.292 112 I C -0.007 175.991 176.117 -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 -0.238 0.000 1.366 112 I HN 0.514 nan 8.210 nan 0.000 0.466 113 Q N 5.469 125.078 119.800 -0.318 0.000 2.290 113 Q HA 0.617 4.957 4.340 0.000 0.000 0.259 113 Q C -1.529 174.190 176.000 -0.468 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 -0.681 0.000 1.244 113 Q HN 0.583 nan 8.270 nan 0.000 0.441 114 V N 2.384 122.031 119.914 -0.446 0.000 3.046 114 V HA 0.266 4.386 4.120 0.000 0.000 0.316 114 V C 0.827 176.741 176.094 -0.299 0.000 1.104 114 V CA 0.285 62.390 62.300 -0.325 0.000 1.006 114 V CB 2.205 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 3.538 119.015 115.700 -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 0.916 58.691 58.200 -0.709 0.000 0.949 115 S CB -0.662 62.014 63.200 -0.873 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 -0.824 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 0.753 120.370 119.800 -0.304 0.000 2.309 117 Q HA 0.613 4.953 4.340 0.000 0.000 0.270 117 Q C -1.397 174.429 176.000 -0.289 0.000 1.023 117 Q CA -0.372 55.210 55.803 -0.368 0.000 0.758 117 Q CB 2.074 30.578 28.738 -0.389 0.000 1.247 117 Q HN 0.538 nan 8.270 nan 0.000 0.455 118 I N 0.744 121.176 120.570 -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 1.316 39.274 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 -0.251 174.523 174.900 -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 0.142 120.518 120.570 -0.323 0.000 2.533 120 I HA 0.488 4.658 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 60.221 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 0.005 nan 8.210 nan 0.000 0.423 121 K N 1.668 121.956 120.400 -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 -0.108 0.000 1.014 121 K CA -0.152 56.063 56.287 -0.121 0.000 0.917 121 K CB 0.864 33.314 32.500 -0.084 0.000 1.072 121 K HN 0.773 nan 8.250 nan 0.000 0.477 122 T N -2.101 112.402 114.554 -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 1.635 63.692 62.100 -0.073 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 0.512 176.803 176.300 -0.014 0.000 1.061 123 D CA 0.223 54.209 54.000 -0.023 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 -1.009 119.372 120.400 -0.031 0.000 2.653 124 D HA -0.196 4.444 4.640 0.000 0.000 0.184 124 D C -0.085 176.181 176.300 -0.057 0.000 0.993 124 D CA 1.310 55.295 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 0.827 116.509 115.700 -0.030 0.000 2.560 125 S HA 0.104 4.574 4.470 0.000 0.000 0.284 125 S C 0.149 174.716 174.600 -0.056 0.000 1.327 125 S CA -0.154 58.057 58.200 0.019 0.000 1.055 125 S CB 0.824 64.041 63.200 0.028 0.000 0.868 125 S HN 0.167 nan 8.310 nan 0.000 0.506 126 H N 2.148 121.219 119.070 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 0.055 56.100 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 1.079 177.388 176.300 0.015 0.000 1.364 127 D CA -0.633 53.383 54.000 0.028 0.000 0.987 127 D CB 0.546 41.308 40.800 -0.063 0.000 1.328 127 D HN 0.673 nan 8.370 nan 0.000 0.584 128 W N 3.405 124.715 121.300 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 -1.459 112.661 114.554 -0.722 0.000 3.113 129 T HA 0.089 4.439 4.350 0.000 0.000 0.256 129 T C 0.769 175.301 174.700 -0.280 0.000 1.131 129 T CA 0.324 62.030 62.100 -0.658 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 -0.190 0.000 2.185 130 K HA 0.731 5.051 4.320 0.000 0.000 0.240 130 K C -1.045 175.502 176.600 -0.087 0.000 0.983 130 K CA -0.939 55.280 56.287 -0.114 0.000 0.873 130 K CB 2.413 34.848 32.500 -0.108 0.000 1.118 130 K HN 0.251 nan 8.250 nan 0.000 0.441 131 L N 0.981 122.163 121.223 -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 -0.696 54.087 54.840 -0.094 0.000 0.827 131 L CB 1.929 43.929 42.059 -0.098 0.000 1.317 131 L HN 0.652 nan 8.230 nan 0.000 0.407 132 R N 3.301 123.727 120.500 -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 -0.109 0.000 0.955 132 R CA -0.631 55.404 56.100 -0.108 0.000 0.851 132 R CB 1.445 31.658 30.300 -0.145 0.000 1.161 132 R HN 0.603 nan 8.270 nan 0.000 0.446 133 Y N 0.658 120.829 120.300 -0.215 0.000 2.576 133 Y HA 0.550 5.100 4.550 0.000 0.000 0.346 133 Y C -0.738 175.105 175.900 -0.095 0.000 1.018 133 Y CA -1.926 56.034 58.100 -0.233 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 -0.060 0.000 2.193 134 M HA 0.172 4.652 4.480 0.000 0.000 0.342 134 M C -0.827 175.448 176.300 -0.042 0.000 1.413 134 M CA 0.052 55.306 55.300 -0.076 0.000 1.191 134 M CB -0.197 32.423 32.600 0.034 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 -0.200 0.000 2.494 135 D HA 0.124 4.764 4.640 0.000 0.000 0.217 135 D C -0.026 176.273 176.300 -0.002 0.000 1.153 135 D CA 0.258 54.225 54.000 -0.055 0.000 0.954 135 D CB 0.134 40.835 40.800 -0.164 0.000 1.034 135 D HN 0.809 nan 8.370 nan 0.000 0.518 136 N N 1.649 120.374 118.700 0.043 0.000 3.348 136 N HA -0.427 4.313 4.740 0.000 0.000 0.192 136 N C 1.439 176.956 175.510 0.012 0.000 0.298 136 N CA 2.839 55.909 53.050 0.034 0.000 2.113 136 N CB -1.183 37.325 38.487 0.036 0.000 1.347 136 N HN 0.686 nan 8.380 nan 0.000 0.389 137 H N 0.120 119.189 119.070 -0.002 0.000 2.399 137 H HA 0.444 5.000 4.556 0.000 0.000 0.300 137 H C 1.351 176.669 175.328 -0.017 0.000 1.048 137 H CA 1.520 57.562 56.048 -0.009 0.000 1.370 137 H CB 0.240 29.995 29.762 -0.013 0.000 1.428 137 H HN 0.221 nan 8.280 nan 0.000 0.534 138 M N 0.010 119.588 119.600 -0.036 0.000 2.591 138 M HA 0.420 4.900 4.480 0.000 0.000 0.306 138 M C -2.966 173.269 176.300 -0.109 0.000 1.190 138 M CA -2.962 52.306 55.300 -0.054 0.000 0.889 138 M CB 2.139 34.709 32.600 -0.049 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 -1.295 175.836 177.300 -0.280 0.000 1.218 139 P CA -0.246 62.726 63.100 -0.213 0.000 0.780 139 P CB 0.613 32.232 31.700 -0.135 0.000 0.901 140 A N 1.770 124.282 122.820 -0.514 0.000 2.469 140 A HA 0.583 4.903 4.320 0.000 0.000 0.299 140 A C -0.966 176.424 177.584 -0.323 0.000 1.098 140 A CA -0.586 51.194 52.037 -0.428 0.000 0.737 140 A CB 0.905 19.633 19.000 -0.452 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 0.015 176.446 176.300 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 -0.583 177.057 177.584 0.095 0.000 1.112 142 A CA -0.755 51.416 52.037 0.224 0.000 0.707 142 A CB 1.439 20.634 19.000 0.325 0.000 1.302 142 A HN 0.310 nan 8.150 nan 0.000 0.409 143 E N 0.835 121.084 120.200 0.082 0.000 2.331 143 E HA 0.163 4.513 4.350 0.000 0.000 0.272 143 E C 0.646 177.265 176.600 0.031 0.000 1.036 143 E CA -0.509 55.907 56.400 0.026 0.000 0.864 143 E CB 1.330 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 2.336 122.829 120.500 -0.012 0.000 2.148 144 R HA -0.059 4.281 4.340 0.000 0.000 0.223 144 R C 1.561 177.891 176.300 0.050 0.000 1.088 144 R CA 1.181 57.288 56.100 0.013 0.000 0.985 144 R CB -0.056 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 2.159 179.794 177.584 0.086 0.000 1.169 145 A CA 1.585 53.657 52.037 0.058 0.000 0.635 145 A CB -0.749 18.270 19.000 0.031 0.000 0.810 145 A HN 0.491 nan 8.150 nan 0.000 0.446 146 G N -1.069 107.790 108.800 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 1.643 122.974 121.223 0.179 0.000 2.410 147 L HA 0.552 4.892 4.340 0.000 0.000 0.273 147 L C -0.547 176.434 176.870 0.187 0.000 1.152 147 L CA -0.633 54.285 54.840 0.130 0.000 0.855 147 L CB 0.224 42.306 42.059 0.039 0.000 1.129 147 L HN 0.175 nan 8.230 nan 0.000 0.463 148 F N 3.670 123.641 119.950 0.035 0.000 2.588 148 F HA 0.837 5.364 4.527 0.000 0.000 0.310 148 F C -1.417 174.382 175.800 -0.003 0.000 1.082 148 F CA -1.158 56.849 58.000 0.011 0.000 0.929 148 F CB 1.301 40.305 39.000 0.006 0.000 1.254 148 F HN 0.129 nan 8.300 nan 0.000 0.455 149 V N 2.994 122.989 119.914 0.134 0.000 2.588 149 V HA 0.775 4.895 4.120 0.000 0.000 0.304 149 V C -0.785 175.377 176.094 0.113 0.000 1.042 149 V CA -0.815 61.504 62.300 0.031 0.000 0.877 149 V CB 1.944 33.740 31.823 -0.045 0.000 0.996 149 V HN 1.009 nan 8.190 nan 0.000 0.425 150 R N 1.344 121.906 120.500 0.103 0.000 2.643 150 R HA 0.771 5.111 4.340 0.000 0.000 0.269 150 R C -0.138 176.201 176.300 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 -1.579 113.009 114.554 0.056 0.000 3.166 151 T HA 0.096 4.446 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 62.822 62.100 0.068 0.000 1.441 151 T CB -0.679 68.234 68.868 0.075 0.000 2.201 151 T HN 0.590 nan 8.240 nan 0.000 0.414 152 S N 1.111 116.846 115.700 0.057 0.000 2.503 152 S HA 0.671 5.141 4.470 0.000 0.000 0.217 152 S C 0.634 175.254 174.600 0.034 0.000 0.999 152 S CA -0.038 58.188 58.200 0.043 0.000 0.914 152 S CB -0.237 62.985 63.200 0.035 0.000 0.782 152 S HN 1.072 nan 8.310 nan 0.000 0.520 153 A N 1.117 123.960 122.820 0.037 0.000 2.593 153 A HA 0.798 5.118 4.320 0.000 0.000 0.290 153 A C -3.288 174.317 177.584 0.036 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 0.024 0.000 1.290 153 A HN 0.145 nan 8.150 nan 0.000 0.414 154 P HA 0.330 nan 4.420 nan 0.000 0.269 154 P C -0.486 176.838 177.300 0.039 0.000 1.209 154 P CA -0.068 63.058 63.100 0.043 0.000 0.776 154 P CB 0.269 31.984 31.700 0.026 0.000 0.876 155 c N 1.511 120.136 118.600 0.042 0.000 2.335 155 c HA 0.438 5.008 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 0.020 0.000 2.279 155 c CB 0.719 43.224 42.510 -0.009 0.000 2.334 155 c HN 0.468 nan 8.230 nan 0.000 0.559 156 T N 2.517 117.078 114.554 0.010 0.000 2.753 156 T HA 0.392 4.742 4.350 0.000 0.000 0.297 156 T C -0.125 174.570 174.700 -0.008 0.000 0.981 156 T CA 0.132 62.238 62.100 0.010 0.000 0.956 156 T CB -0.091 68.785 68.868 0.013 0.000 0.936 156 T HN 0.360 nan 8.240 nan 0.000 0.463 157 I N 3.770 124.337 120.570 -0.006 0.000 2.452 157 I HA 0.129 4.299 4.170 0.000 0.000 0.287 157 I C 1.794 177.887 176.117 -0.041 0.000 1.079 157 I CA -0.217 61.064 61.300 -0.031 0.000 1.387 157 I CB 0.958 38.948 38.000 -0.015 0.000 1.404 157 I HN 0.705 nan 8.210 nan 0.000 0.522 158 T N 1.161 115.666 114.554 -0.081 0.000 3.044 158 T HA 0.365 4.715 4.350 0.000 0.000 0.250 158 T C 0.663 175.281 174.700 -0.137 0.000 1.081 158 T CA 0.044 62.091 62.100 -0.087 0.000 1.040 158 T CB 0.379 69.203 68.868 -0.074 0.000 0.962 158 T HN 0.767 nan 8.240 nan 0.000 0.506 159 G N 0.823 109.492 108.800 -0.219 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 -1.205 173.530 174.900 -0.274 0.000 1.501 159 G CA -0.413 44.515 45.100 -0.286 0.000 0.887 159 G HN 0.520 nan 8.290 nan 0.000 0.561 160 T N -1.279 113.330 114.554 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 1.190 nan 8.240 nan 0.000 0.451 161 M N 2.688 122.549 119.600 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 1.241 56.671 55.300 0.217 0.000 0.939 161 M CB 0.879 33.515 32.600 0.059 0.000 2.126 161 M HN 1.571 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 0.543 175.378 174.900 -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 0.938 56.793 56.048 -0.322 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 0.426 120.445 119.950 0.115 0.000 2.450 164 F HA 0.447 4.974 4.527 0.000 0.000 0.332 164 F C 0.115 175.997 175.800 0.135 0.000 1.093 164 F CA -0.816 57.262 58.000 0.130 0.000 1.003 164 F CB 1.581 40.719 39.000 0.231 0.000 1.151 164 F HN -0.248 nan 8.300 nan 0.000 0.474 165 I N 3.797 124.443 120.570 0.127 0.000 2.545 165 I HA 0.369 4.539 4.170 0.000 0.000 0.292 165 I C -1.091 174.919 176.117 -0.178 0.000 1.040 165 I CA -0.521 60.747 61.300 -0.053 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 5.599 126.628 121.223 -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 -0.315 0.000 0.812 166 L CB 1.603 43.374 42.059 -0.480 0.000 1.223 166 L HN 0.746 nan 8.230 nan 0.000 0.421 167 A N 4.076 126.819 122.820 -0.128 0.000 2.515 167 A HA 0.705 5.025 4.320 0.000 0.000 0.298 167 A C -0.955 176.598 177.584 -0.052 0.000 1.059 167 A CA -0.748 51.236 52.037 -0.089 0.000 0.698 167 A CB 1.722 20.661 19.000 -0.102 0.000 1.289 167 A HN 0.719 nan 8.150 nan 0.000 0.404 168 R N 0.892 121.378 120.500 -0.024 0.000 2.239 168 R HA 0.483 4.823 4.340 0.000 0.000 0.332 168 R C -1.290 175.018 176.300 0.013 0.000 0.988 168 R CA -0.176 55.933 56.100 0.015 0.000 0.859 168 R CB 0.988 31.302 30.300 0.023 0.000 1.148 168 R HN 0.711 nan 8.270 nan 0.000 0.482 169 c N 4.590 123.202 118.600 0.019 0.000 2.435 169 c HA 0.548 5.118 4.570 0.000 0.000 0.333 169 c C -1.674 172.517 174.090 0.168 0.000 1.202 169 c CA -1.572 54.762 56.329 0.009 0.000 1.830 169 c CB 1.636 44.014 42.510 -0.220 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 -0.898 176.498 177.300 0.160 0.000 1.271 170 P CA -0.499 62.665 63.100 0.107 0.000 0.795 170 P CB 0.510 32.245 31.700 0.057 0.000 1.101 171 K N -0.131 120.293 120.400 0.040 0.000 2.484 171 K HA 0.360 4.680 4.320 0.000 0.000 0.280 171 K C 0.227 176.837 176.600 0.016 0.000 1.013 171 K CA 0.516 56.786 56.287 -0.029 0.000 1.029 171 K CB -0.494 31.950 32.500 -0.093 0.000 0.902 171 K HN 0.765 nan 8.250 nan 0.000 0.481 172 G N 2.328 111.130 108.800 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 -0.729 174.170 174.900 -0.002 0.000 1.415 172 G CA -0.511 44.606 45.100 0.029 0.000 0.785 172 G HN 0.553 nan 8.290 nan 0.000 0.483 173 E N -0.776 119.456 120.200 0.054 0.000 2.539 173 E HA 0.164 4.514 4.350 0.000 0.000 0.215 173 E C 0.700 177.370 176.600 0.117 0.000 0.965 173 E CA 0.662 57.112 56.400 0.083 0.000 1.019 173 E CB 1.404 31.155 29.700 0.085 0.000 1.059 173 E HN 0.663 nan 8.360 nan 0.000 0.496 174 T N -1.486 113.147 114.554 0.132 0.000 2.883 174 T HA 0.715 5.065 4.350 0.000 0.000 0.296 174 T C -0.684 174.121 174.700 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 71.008 68.868 0.104 0.000 1.191 174 T HN -0.018 nan 8.240 nan 0.000 0.508 175 L N 1.106 122.426 121.223 0.161 0.000 2.406 175 L HA 0.673 5.013 4.340 0.000 0.000 0.272 175 L C -0.992 175.900 176.870 0.038 0.000 0.980 175 L CA -0.196 54.689 54.840 0.076 0.000 0.831 175 L CB 2.100 44.150 42.059 -0.016 0.000 1.253 175 L HN 0.969 nan 8.230 nan 0.000 0.406 176 T N 3.766 118.334 114.554 0.024 0.000 2.807 176 T HA 0.629 4.979 4.350 0.000 0.000 0.279 176 T C -0.856 173.802 174.700 -0.069 0.000 0.993 176 T CA -0.436 61.674 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 2.499 122.314 119.914 -0.165 0.000 2.483 177 V HA 0.873 4.993 4.120 0.000 0.000 0.297 177 V C 0.407 176.235 176.094 -0.444 0.000 1.027 177 V CA -0.452 61.668 62.300 -0.300 0.000 0.855 177 V CB 1.716 33.399 31.823 -0.233 0.000 0.995 177 V HN 1.088 nan 8.190 nan 0.000 0.424 178 G N 3.155 111.384 108.800 -0.953 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 -1.441 173.111 174.900 -0.579 0.000 1.408 178 G CA -0.605 43.913 45.100 -0.970 0.000 0.852 178 G HN 0.937 nan 8.290 nan 0.000 0.487 179 F N -2.161 117.606 119.950 -0.306 0.000 2.877 179 F HA 0.813 5.340 4.527 0.000 0.000 0.319 179 F C -1.043 174.775 175.800 0.030 0.000 1.174 179 F CA -1.101 56.854 58.000 -0.075 0.000 0.903 179 F CB 1.440 40.347 39.000 -0.155 0.000 1.357 179 F HN 0.549 nan 8.300 nan 0.000 0.472 180 T N 1.470 115.945 114.554 -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 -0.152 0.000 1.000 180 T CA -0.484 61.485 62.100 -0.218 0.000 0.977 180 T CB 1.732 70.576 68.868 -0.041 0.000 0.979 180 T HN 0.556 nan 8.240 nan 0.000 0.446 181 D N 1.709 121.976 120.400 -0.222 0.000 1.821 181 D HA 0.080 4.720 4.640 0.000 0.000 0.307 181 D C 1.237 177.608 176.300 0.119 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 -1.379 114.395 115.700 0.123 0.000 3.019 182 S HA 0.086 4.556 4.470 0.000 0.000 0.258 182 S C 1.088 175.721 174.600 0.056 0.000 1.082 182 S CA -0.355 57.905 58.200 0.100 0.000 0.836 182 S CB 0.973 64.248 63.200 0.125 0.000 0.834 182 S HN 0.192 nan 8.310 nan 0.000 0.457 183 R N 2.123 122.655 120.500 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 -0.002 0.000 1.296 183 R CA -0.122 55.994 56.100 0.027 0.000 1.181 183 R CB -0.149 30.173 30.300 0.036 0.000 1.348 183 R HN 0.260 nan 8.270 nan 0.000 0.585 184 K N 0.734 121.125 120.400 -0.016 0.000 3.004 184 K HA -0.266 4.054 4.320 0.000 0.000 0.165 184 K C -0.210 176.326 176.600 -0.106 0.000 0.948 184 K CA 1.964 58.219 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 0.285 nan 8.250 nan 0.000 0.723 185 I N 0.450 120.937 120.570 -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 0.945 62.095 61.300 -0.250 0.000 2.292 185 I CB -2.142 35.738 38.000 -0.199 0.000 3.366 185 I HN 0.420 nan 8.210 nan 0.000 0.240 186 S N 6.859 122.337 115.700 -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 -0.524 0.000 1.305 186 S CA -0.264 57.729 58.200 -0.346 0.000 1.058 186 S CB 0.488 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 0.468 5.024 4.556 0.000 0.000 0.332 187 H C -0.199 175.040 175.328 -0.148 0.000 1.031 187 H CA -0.444 55.435 56.048 -0.282 0.000 1.206 187 H CB 1.513 31.039 29.762 -0.393 0.000 1.446 187 H HN 0.659 nan 8.280 nan 0.000 0.496 188 S N 1.827 117.555 115.700 0.046 0.000 2.599 188 S HA 0.485 4.955 4.470 0.000 0.000 0.287 188 S C -0.558 174.061 174.600 0.033 0.000 1.105 188 S CA -0.830 57.379 58.200 0.016 0.000 0.899 188 S CB 2.101 65.362 63.200 0.101 0.000 1.100 188 S HN 0.639 nan 8.310 nan 0.000 0.482 189 c N 2.578 121.181 118.600 0.004 0.000 2.381 189 c HA 0.754 5.324 4.570 0.000 0.000 0.328 189 c C -0.378 173.755 174.090 0.071 0.000 1.190 189 c CA 0.015 56.366 56.329 0.038 0.000 1.369 189 c CB 0.007 42.532 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 -0.025 62.137 62.100 0.103 0.000 0.978 190 T CB 0.401 69.305 68.868 0.061 0.000 0.930 190 T HN 0.735 nan 8.240 nan 0.000 0.447 191 H N 3.235 122.307 119.070 0.003 0.000 2.572 191 H HA 0.321 4.877 4.556 0.000 0.000 0.359 191 H C -2.473 172.905 175.328 0.083 0.000 1.134 191 H CA -2.247 53.816 56.048 0.025 0.000 1.187 191 H CB 2.395 32.160 29.762 0.005 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 -0.079 31.677 31.700 0.092 0.000 0.840 193 F N 3.562 123.574 119.950 0.103 0.000 2.617 193 F HA 0.280 4.807 4.527 0.000 0.000 0.325 193 F C -0.603 175.280 175.800 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 4.692 123.480 119.070 -0.472 0.000 3.015 194 H HA 0.248 4.804 4.556 0.000 0.000 0.268 194 H C -1.253 173.723 175.328 -0.587 0.000 1.113 194 H CA 0.432 56.249 56.048 -0.385 0.000 1.479 194 H CB 0.047 29.657 29.762 -0.253 0.000 1.493 194 H HN 0.646 nan 8.280 nan 0.000 0.486 195 H N 3.964 122.605 119.070 -0.715 0.000 2.638 195 H HA 0.299 4.855 4.556 0.000 0.000 0.317 195 H C -1.234 173.826 175.328 -0.447 0.000 1.006 195 H CA -0.729 55.042 56.048 -0.463 0.000 1.222 195 H CB 0.635 30.375 29.762 -0.037 0.000 1.419 195 H HN 0.674 nan 8.280 nan 0.000 0.489 196 D N 6.758 126.693 120.400 -0.775 0.000 2.584 196 D HA 0.151 4.791 4.640 0.000 0.000 0.238 196 D C -2.706 173.318 176.300 -0.459 0.000 1.302 196 D CA -1.284 52.376 54.000 -0.566 0.000 0.884 196 D CB 1.026 41.576 40.800 -0.417 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 -2.261 174.920 177.300 -0.199 0.000 1.204 197 P CA -0.828 62.094 63.100 -0.297 0.000 0.768 197 P CB -0.001 31.558 31.700 -0.235 0.000 0.842 198 P HA 0.042 nan 4.420 nan 0.000 0.272 198 P C -0.168 177.078 177.300 -0.089 0.000 1.223 198 P CA -0.283 62.763 63.100 -0.090 0.000 0.784 198 P CB 0.587 32.266 31.700 -0.036 0.000 0.923 199 V N 3.533 123.405 119.914 -0.070 0.000 2.585 199 V HA 0.039 4.159 4.120 0.000 0.000 0.296 199 V C 0.238 176.350 176.094 0.030 0.000 1.035 199 V CA -0.228 62.046 62.300 -0.043 0.000 1.084 199 V CB -0.295 31.537 31.823 0.016 0.000 0.953 199 V HN 0.287 nan 8.190 nan 0.000 0.483 200 I N 7.901 128.482 120.570 0.018 0.000 2.301 200 I HA 0.583 4.753 4.170 0.000 0.000 0.292 200 I C 0.887 177.090 176.117 0.144 0.000 1.046 200 I CA 1.406 62.749 61.300 0.070 0.000 1.282 200 I CB 0.021 38.058 38.000 0.061 0.000 1.409 200 I HN 1.031 nan 8.210 nan 0.000 0.484 201 G N 7.817 116.685 108.800 0.112 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 0.385 175.351 174.900 0.111 0.000 1.201 201 G CA -0.452 44.708 45.100 0.099 0.000 0.962 201 G HN 0.555 nan 8.290 nan 0.000 0.586 202 R N 0.719 121.267 120.500 0.079 0.000 2.600 202 R HA 0.357 4.697 4.340 0.000 0.000 0.392 202 R C -0.260 176.078 176.300 0.064 0.000 1.032 202 R CA 0.052 56.131 56.100 -0.035 0.000 1.139 202 R CB 1.003 31.195 30.300 -0.179 0.000 1.400 202 R HN 0.492 nan 8.270 nan 0.000 0.566 203 E N 0.907 121.287 120.200 0.300 0.000 2.263 203 E HA 0.221 4.571 4.350 0.000 0.000 0.268 203 E C -1.143 175.708 176.600 0.418 0.000 0.884 203 E CA -0.604 56.036 56.400 0.400 0.000 0.766 203 E CB 2.154 32.023 29.700 0.282 0.000 1.196 203 E HN -0.116 nan 8.360 nan 0.000 0.416 204 K N 3.749 124.332 120.400 0.305 0.000 2.150 204 K HA 0.197 4.517 4.320 0.000 0.000 0.261 204 K C -0.578 175.962 176.600 -0.100 0.000 1.127 204 K CA -0.229 56.032 56.287 -0.043 0.000 0.989 204 K CB -0.225 32.126 32.500 -0.249 0.000 1.475 204 K HN 0.288 nan 8.250 nan 0.000 0.391 205 F N -1.608 118.218 119.950 -0.206 0.000 2.450 205 F HA 0.419 4.946 4.527 0.000 0.000 0.328 205 F C 0.950 176.575 175.800 -0.292 0.000 1.068 205 F CA -0.723 57.126 58.000 -0.252 0.000 1.007 205 F CB 0.639 39.529 39.000 -0.183 0.000 1.251 205 F HN 0.266 nan 8.300 nan 0.000 0.492 206 H N -0.350 118.757 119.070 0.062 0.000 2.355 206 H HA 0.201 4.757 4.556 0.000 0.000 0.312 206 H C 0.561 175.927 175.328 0.064 0.000 1.051 206 H CA 1.161 57.207 56.048 -0.003 0.000 1.389 206 H CB -0.283 29.485 29.762 0.010 0.000 1.455 206 H HN 0.638 nan 8.280 nan 0.000 0.575 207 S N 1.766 117.648 115.700 0.302 0.000 2.565 207 S HA 0.349 4.819 4.470 0.000 0.000 0.290 207 S C -0.080 174.706 174.600 0.309 0.000 1.150 207 S CA -1.210 57.127 58.200 0.227 0.000 1.058 207 S CB 1.748 65.029 63.200 0.136 0.000 1.032 207 S HN 0.441 nan 8.310 nan 0.000 0.510 208 R N 1.503 122.144 120.500 0.235 0.000 2.401 208 R HA 0.479 4.819 4.340 0.000 0.000 0.299 208 R C -2.468 173.863 176.300 0.051 0.000 1.064 208 R CA -1.091 55.133 56.100 0.206 0.000 1.000 208 R CB -0.805 29.595 30.300 0.167 0.000 0.973 208 R HN 0.433 nan 8.270 nan 0.000 0.438 209 P HA 0.149 nan 4.420 nan 0.000 0.281 209 P C -0.268 177.010 177.300 -0.037 0.000 1.264 209 P CA -0.706 62.349 63.100 -0.075 0.000 0.824 209 P CB 1.277 32.871 31.700 -0.177 0.000 1.092 210 Q N -0.837 118.962 119.800 -0.001 0.000 2.049 210 Q HA -0.077 4.263 4.340 0.000 0.000 0.198 210 Q C 0.819 176.851 176.000 0.053 0.000 0.971 210 Q CA 1.130 56.949 55.803 0.027 0.000 0.833 210 Q CB 0.031 28.793 28.738 0.039 0.000 0.896 210 Q HN 0.580 nan 8.270 nan 0.000 0.434 211 H N -1.048 117.996 119.070 -0.042 0.000 2.492 211 H HA 0.559 5.115 4.556 0.000 0.000 0.345 211 H C -0.676 174.611 175.328 -0.068 0.000 1.136 211 H CA 0.243 56.265 56.048 -0.043 0.000 1.202 211 H CB 1.571 31.314 29.762 -0.031 0.000 1.524 211 H HN 0.290 nan 8.280 nan 0.000 0.506 212 G N 3.141 111.487 108.800 -0.757 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 -1.561 173.124 174.900 -0.358 0.000 1.300 212 G CA -0.992 43.724 45.100 -0.640 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 -0.241 0.000 2.379 213 K HA 0.200 4.520 4.320 0.000 0.000 0.284 213 K C -0.192 176.354 176.600 -0.090 0.000 1.044 213 K CA 0.081 56.291 56.287 -0.129 0.000 0.974 213 K CB 0.343 32.782 32.500 -0.101 0.000 0.962 213 K HN 0.441 nan 8.250 nan 0.000 0.474 214 E N 4.853 125.021 120.200 -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 -0.023 0.000 1.080 214 E CA -0.125 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 5.635 126.849 121.223 -0.015 0.000 2.346 215 L HA 0.427 4.767 4.340 0.000 0.000 0.274 215 L C -2.151 174.717 176.870 -0.002 0.000 1.007 215 L CA -2.440 52.396 54.840 -0.007 0.000 0.818 215 L CB 1.874 43.934 42.059 0.003 0.000 1.284 215 L HN 0.329 nan 8.230 nan 0.000 0.424 216 P HA 0.108 nan 4.420 nan 0.000 0.271 216 P C -1.002 176.293 177.300 -0.007 0.000 1.226 216 P CA -0.314 62.781 63.100 -0.008 0.000 0.765 216 P CB 0.684 32.377 31.700 -0.011 0.000 0.835 217 c N 1.081 119.674 118.600 -0.012 0.000 3.241 217 c HA 0.846 5.416 4.570 0.000 0.000 0.312 217 c C -0.135 173.931 174.090 -0.039 0.000 1.350 217 c CA -0.768 55.550 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 0.898 116.561 115.700 -0.063 0.000 2.537 218 S HA 0.864 5.334 4.470 0.000 0.000 0.301 218 S C -0.588 173.918 174.600 -0.157 0.000 1.092 218 S CA -0.302 57.832 58.200 -0.110 0.000 1.048 218 S CB 1.704 64.824 63.200 -0.132 0.000 1.053 218 S HN 1.375 nan 8.310 nan 0.000 0.501 219 T N 0.529 114.961 114.554 -0.203 0.000 2.816 219 T HA 0.547 4.897 4.350 0.000 0.000 0.299 219 T C -2.084 172.440 174.700 -0.293 0.000 1.230 219 T CA -0.555 61.412 62.100 -0.221 0.000 1.007 219 T CB 0.735 69.563 68.868 -0.066 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 0.054 0.000 0.979 220 Y CA -0.929 57.195 58.100 0.040 0.000 1.161 220 Y CB 0.581 39.062 38.460 0.035 0.000 1.155 220 Y HN 0.443 nan 8.280 nan 0.000 0.503 221 V N 1.717 121.747 119.914 0.194 0.000 2.694 221 V HA -0.042 4.078 4.120 0.000 0.000 0.306 221 V C 0.990 177.234 176.094 0.250 0.000 1.054 221 V CA -0.567 61.827 62.300 0.157 0.000 1.161 221 V CB 0.930 32.811 31.823 0.097 0.000 0.916 221 V HN 0.798 nan 8.190 nan 0.000 0.490 222 Q N 2.516 122.417 119.800 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 57.051 55.803 0.179 0.000 0.875 222 Q CB -0.374 28.407 28.738 0.072 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 2.778 117.330 114.554 -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 1.159 123.923 122.820 -0.093 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 18.777 19.000 -0.070 0.000 0.954 225 A HN 0.527 nan 8.150 nan 0.000 0.511 226 A N 2.846 125.596 122.820 -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 0.330 19.300 19.000 -0.051 0.000 1.144 226 A HN 1.481 nan 8.150 nan 0.000 0.486 227 T N -2.175 112.148 114.554 -0.384 0.000 3.010 227 T HA 0.062 4.412 4.350 0.000 0.000 0.253 227 T C 1.379 175.637 174.700 -0.735 0.000 0.939 227 T CA 1.054 62.804 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 0.174 114.486 114.554 -0.404 0.000 3.234 228 T HA 0.321 4.671 4.350 0.000 0.000 0.235 228 T C 0.698 175.385 174.700 -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 68.426 68.868 -0.089 0.000 0.994 228 T HN 0.328 nan 8.240 nan 0.000 0.412 229 E N 2.117 122.310 120.200 -0.011 0.000 2.404 229 E HA 0.360 4.710 4.350 0.000 0.000 0.261 229 E C -0.112 176.561 176.600 0.123 0.000 1.074 229 E CA -0.069 56.353 56.400 0.037 0.000 0.917 229 E CB 0.467 30.150 29.700 -0.028 0.000 0.965 229 E HN 0.732 nan 8.360 nan 0.000 0.433 230 E N 1.326 121.575 120.200 0.081 0.000 2.433 230 E HA 0.596 4.946 4.350 0.000 0.000 0.278 230 E C -0.920 175.711 176.600 0.050 0.000 0.976 230 E CA -0.842 55.595 56.400 0.061 0.000 0.793 230 E CB 1.253 30.959 29.700 0.010 0.000 1.311 230 E HN 0.462 nan 8.360 nan 0.000 0.460 231 I N -2.385 118.219 120.570 0.057 0.000 2.828 231 I HA 0.561 4.731 4.170 0.000 0.000 0.302 231 I C -0.712 175.426 176.117 0.036 0.000 1.101 231 I CA -1.127 60.251 61.300 0.130 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 3.256 123.471 120.200 0.024 0.000 2.283 232 E HA 0.505 4.855 4.350 0.000 0.000 0.278 232 E C -0.809 175.624 176.600 -0.278 0.000 1.027 232 E CA -0.663 55.648 56.400 -0.149 0.000 0.843 232 E CB 2.233 31.843 29.700 -0.149 0.000 1.062 232 E HN 0.565 nan 8.360 nan 0.000 0.401 233 V N 0.562 120.201 119.914 -0.458 0.000 2.962 233 V HA 0.737 4.857 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 -0.860 61.041 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 0.903 nan 8.190 nan 0.000 0.430 234 H N 0.823 119.610 119.070 -0.472 0.000 2.981 234 H HA 0.685 5.241 4.556 0.000 0.000 0.327 234 H C -0.827 174.556 175.328 0.093 0.000 1.342 234 H CA -1.274 54.653 56.048 -0.203 0.000 1.123 234 H CB 1.025 30.707 29.762 -0.133 0.000 1.851 234 H HN 0.741 nan 8.280 nan 0.000 0.531 235 M N 1.993 121.884 119.600 0.484 0.000 2.249 235 M HA 0.182 4.662 4.480 0.000 0.000 0.340 235 M C -2.045 174.453 176.300 0.330 0.000 1.166 235 M CA -1.056 54.479 55.300 0.391 0.000 1.115 235 M CB 0.079 32.863 32.600 0.307 0.000 1.606 235 M HN 0.527 nan 8.290 nan 0.000 0.448 236 P HA -0.017 nan 4.420 nan 0.000 0.276 236 P C -2.336 175.032 177.300 0.114 0.000 1.264 236 P CA -0.338 62.845 63.100 0.138 0.000 0.815 236 P CB -0.119 31.638 31.700 0.095 0.000 1.121 237 P HA 0.253 nan 4.420 nan 0.000 0.183 237 P C -0.879 176.445 177.300 0.040 0.000 1.069 237 P CA 0.821 63.950 63.100 0.049 0.000 0.856 237 P CB 0.892 32.619 31.700 0.046 0.000 0.726 238 D N -1.131 119.296 120.400 0.044 0.000 2.521 238 D HA 0.129 4.769 4.640 0.000 0.000 0.195 238 D C -1.117 175.204 176.300 0.036 0.000 1.286 238 D CA -0.037 53.987 54.000 0.039 0.000 0.854 238 D CB 1.232 42.068 40.800 0.059 0.000 1.723 238 D HN -0.126 nan 8.370 nan 0.000 0.550 239 T N 3.500 118.063 114.554 0.016 0.000 2.747 239 T HA 0.362 4.712 4.350 0.000 0.000 0.301 239 T C -2.254 172.424 174.700 -0.037 0.000 0.952 239 T CA -1.164 60.933 62.100 -0.005 0.000 0.983 239 T CB 1.000 69.870 68.868 0.003 0.000 0.930 239 T HN 0.068 nan 8.240 nan 0.000 0.494 240 P HA 0.291 nan 4.420 nan 0.000 0.271 240 P C -0.772 176.468 177.300 -0.101 0.000 1.220 240 P CA -0.091 62.943 63.100 -0.109 0.000 0.768 240 P CB 0.678 32.340 31.700 -0.063 0.000 0.848 241 D N 2.212 122.538 120.400 -0.123 0.000 2.478 241 D HA 0.154 4.794 4.640 0.000 0.000 0.240 241 D C 0.795 177.041 176.300 -0.090 0.000 1.364 241 D CA -0.501 53.449 54.000 -0.083 0.000 0.987 241 D CB 1.034 41.798 40.800 -0.059 0.000 1.328 241 D HN 0.064 nan 8.370 nan 0.000 0.584 242 R N 1.018 121.477 120.500 -0.069 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 -0.043 0.000 1.036 242 R CA 1.262 57.328 56.100 -0.056 0.000 1.001 242 R CB 0.031 30.311 30.300 -0.033 0.000 0.896 242 R HN 0.533 nan 8.270 nan 0.000 0.464 243 T N -1.296 113.235 114.554 -0.038 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 0.545 62.627 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 0.123 nan 8.240 nan 0.000 0.503 244 L N 0.336 121.530 121.223 -0.047 0.000 2.201 244 L HA 0.196 4.536 4.340 0.000 0.000 0.212 244 L C 1.335 178.168 176.870 -0.061 0.000 1.105 244 L CA 0.640 55.448 54.840 -0.053 0.000 0.775 244 L CB -0.526 41.497 42.059 -0.060 0.000 0.913 244 L HN 0.464 nan 8.230 nan 0.000 0.440 245 M N -1.032 118.534 119.600 -0.057 0.000 2.404 245 M HA 0.573 5.053 4.480 0.000 0.000 0.338 245 M C -0.334 175.940 176.300 -0.042 0.000 1.150 245 M CA -0.399 54.867 55.300 -0.057 0.000 1.016 245 M CB 1.856 34.424 32.600 -0.054 0.000 1.672 245 M HN -0.093 nan 8.290 nan 0.000 0.448 246 S N 1.239 116.914 115.700 -0.042 0.000 2.618 246 S HA 0.492 4.962 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 -1.013 57.168 58.200 -0.031 0.000 0.844 246 S CB 2.084 65.266 63.200 -0.030 0.000 1.127 246 S HN 0.790 nan 8.310 nan 0.000 0.474 247 Q N 1.126 120.913 119.800 -0.021 0.000 2.322 247 Q HA 0.364 4.704 4.340 0.000 0.000 0.256 247 Q C -0.760 175.230 176.000 -0.018 0.000 0.960 247 Q CA -0.114 55.678 55.803 -0.018 0.000 0.934 247 Q CB 0.904 29.635 28.738 -0.012 0.000 1.200 247 Q HN 0.683 nan 8.270 nan 0.000 0.435 248 Q N 1.218 121.006 119.800 -0.020 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 1.730 117.424 115.700 -0.011 0.000 2.483 249 S HA 0.173 4.643 4.470 0.000 0.000 0.221 249 S C 1.113 175.708 174.600 -0.008 0.000 1.030 249 S CA 0.578 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 1.487 110.283 108.800 -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 -0.247 174.650 174.900 -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 -0.418 118.277 118.700 -0.009 0.000 2.653 251 N HA 0.571 5.311 4.740 0.000 0.000 0.294 251 N C -0.820 174.680 175.510 -0.018 0.000 1.305 251 N CA -0.525 52.519 53.050 -0.011 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 0.729 120.628 119.914 -0.024 0.000 2.394 252 V HA 0.345 4.465 4.120 0.000 0.000 0.282 252 V C 0.061 176.116 176.094 -0.064 0.000 1.031 252 V CA -0.572 61.705 62.300 -0.038 0.000 0.881 252 V CB 0.887 32.690 31.823 -0.033 0.000 0.982 252 V HN 0.553 nan 8.190 nan 0.000 0.451 253 K N 5.346 125.705 120.400 -0.068 0.000 2.307 253 K HA 0.630 4.950 4.320 0.000 0.000 0.263 253 K C -1.151 175.386 176.600 -0.107 0.000 0.973 253 K CA -0.260 55.977 56.287 -0.083 0.000 0.846 253 K CB 1.038 33.503 32.500 -0.058 0.000 1.100 253 K HN 0.618 nan 8.250 nan 0.000 0.438 254 I N 3.846 124.322 120.570 -0.156 0.000 2.330 254 I HA 0.173 4.343 4.170 0.000 0.000 0.286 254 I C -0.104 175.935 176.117 -0.130 0.000 1.025 254 I CA -0.616 60.578 61.300 -0.176 0.000 1.197 254 I CB 1.776 39.582 38.000 -0.324 0.000 1.358 254 I HN 0.605 nan 8.210 nan 0.000 0.467 255 T N 5.293 119.794 114.554 -0.088 0.000 2.762 255 T HA 0.209 4.559 4.350 0.000 0.000 0.303 255 T C 1.061 175.730 174.700 -0.053 0.000 0.977 255 T CA -0.381 61.682 62.100 -0.063 0.000 0.961 255 T CB 0.958 69.797 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 -0.047 0.000 2.407 256 V HA -0.118 4.002 4.120 0.000 0.000 0.248 256 V C 1.182 177.260 176.094 -0.027 0.000 1.055 256 V CA 1.672 63.952 62.300 -0.033 0.000 1.049 256 V CB -0.890 30.920 31.823 -0.022 0.000 0.662 256 V HN 1.074 nan 8.190 nan 0.000 0.455 257 N N -0.159 118.526 118.700 -0.025 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 1.179 54.217 53.050 -0.021 0.000 0.720 257 N CB -1.561 36.913 38.487 -0.022 0.000 0.930 257 N HN 0.909 nan 8.380 nan 0.000 0.543 258 G N -0.689 108.102 108.800 -0.015 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 -0.013 0.000 1.025 258 G CA 1.051 46.144 45.100 -0.012 0.000 0.769 258 G HN 0.626 nan 8.290 nan 0.000 0.507 259 Q N -1.121 118.669 119.800 -0.017 0.000 2.495 259 Q HA 0.678 5.018 4.340 0.000 0.000 0.283 259 Q C -0.511 175.470 176.000 -0.032 0.000 1.097 259 Q CA -0.714 55.074 55.803 -0.024 0.000 0.836 259 Q CB 1.521 30.244 28.738 -0.026 0.000 1.426 259 Q HN 0.167 nan 8.270 nan 0.000 0.459 260 T N 1.013 115.532 114.554 -0.060 0.000 2.743 260 T HA 0.433 4.783 4.350 0.000 0.000 0.292 260 T C -0.752 173.903 174.700 -0.075 0.000 0.972 260 T CA -0.430 61.611 62.100 -0.098 0.000 0.967 260 T CB 0.516 69.243 68.868 -0.236 0.000 0.926 260 T HN 0.184 nan 8.240 nan 0.000 0.459 261 V N 4.253 124.155 119.914 -0.019 0.000 2.448 261 V HA 0.469 4.589 4.120 0.000 0.000 0.295 261 V C 0.283 176.425 176.094 0.080 0.000 1.025 261 V CA -1.002 61.311 62.300 0.022 0.000 0.859 261 V CB 1.736 33.578 31.823 0.031 0.000 0.988 261 V HN 0.707 nan 8.190 nan 0.000 0.431 262 R N 4.264 124.796 120.500 0.054 0.000 2.202 262 R HA 0.477 4.817 4.340 0.000 0.000 0.334 262 R C -1.323 175.056 176.300 0.131 0.000 1.036 262 R CA -0.402 55.729 56.100 0.052 0.000 0.878 262 R CB 0.717 31.031 30.300 0.024 0.000 1.067 262 R HN 0.783 nan 8.270 nan 0.000 0.457 263 Y N 0.979 121.295 120.300 0.027 0.000 2.485 263 Y HA 0.605 5.155 4.550 0.000 0.000 0.345 263 Y C -1.332 174.605 175.900 0.062 0.000 0.998 263 Y CA -1.182 56.943 58.100 0.041 0.000 1.059 263 Y CB 1.637 40.103 38.460 0.010 0.000 1.234 263 Y HN 0.295 nan 8.280 nan 0.000 0.461 264 K N 3.834 124.357 120.400 0.205 0.000 2.565 264 K HA 0.631 4.951 4.320 0.000 0.000 0.249 264 K C -1.893 174.807 176.600 0.168 0.000 0.958 264 K CA -0.512 55.842 56.287 0.111 0.000 0.806 264 K CB 1.921 34.457 32.500 0.060 0.000 1.194 264 K HN 0.863 nan 8.250 nan 0.000 0.434 265 c N 1.589 120.275 118.600 0.142 0.000 2.507 265 c HA 0.295 4.865 4.570 0.000 0.000 0.319 265 c C 0.819 174.951 174.090 0.070 0.000 1.208 265 c CA -0.881 55.519 56.329 0.119 0.000 1.619 265 c CB 0.896 43.489 42.510 0.138 0.000 2.230 265 c HN 0.832 nan 8.230 nan 0.000 0.492 266 N N 1.015 119.748 118.700 0.055 0.000 2.878 266 N HA 0.256 4.996 4.740 0.000 0.000 0.282 266 N C -0.811 174.717 175.510 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 -1.579 117.043 118.600 0.037 0.000 3.080 267 c HA 0.790 5.360 4.570 0.000 0.000 0.307 267 c C 1.098 175.208 174.090 0.033 0.000 1.311 267 c CA -1.122 55.226 56.329 0.033 0.000 1.533 267 c CB 1.097 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 0.789 45.903 45.100 0.023 0.000 0.958 268 G HN 1.989 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 -0.193 3.767 3.960 0.000 0.000 0.289 269 G HA3 -0.193 3.767 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 2.407 118.142 115.700 0.060 0.000 2.498 270 S HA 0.624 5.094 4.470 0.000 0.000 0.317 270 S C 0.473 175.147 174.600 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 1.241 119.970 118.700 0.048 0.000 2.217 271 N HA 0.133 4.873 4.740 0.000 0.000 0.239 271 N C -0.408 174.980 175.510 -0.204 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 0.041 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 0.090 176.329 176.600 -0.602 0.000 0.981 272 E CA 0.465 56.653 56.400 -0.353 0.000 0.860 272 E CB 1.368 30.968 29.700 -0.166 0.000 1.278 272 E HN 0.313 nan 8.360 nan 0.000 0.416 273 G N -0.111 108.474 108.800 -0.360 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 -1.102 173.649 174.900 -0.248 0.000 1.321 273 G CA -0.574 44.373 45.100 -0.256 0.000 0.813 273 G HN 1.276 nan 8.290 nan 0.000 0.599 274 L N -0.560 120.631 121.223 -0.054 0.000 3.425 274 L HA 0.068 4.408 4.340 0.000 0.000 0.686 274 L C 0.587 177.488 176.870 0.053 0.000 1.147 274 L CA 2.239 57.081 54.840 0.003 0.000 1.187 274 L CB -1.016 41.063 42.059 0.034 0.000 1.670 274 L HN 1.917 nan 8.230 nan 0.000 0.874 275 T N 0.378 114.986 114.554 0.090 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 0.057 0.000 1.052 275 T CA 0.236 62.401 62.100 0.108 0.000 0.996 275 T CB 1.323 70.315 68.868 0.206 0.000 1.070 275 T HN 0.351 nan 8.240 nan 0.000 0.465 276 T N 1.257 115.838 114.554 0.045 0.000 3.054 276 T HA 0.268 4.618 4.350 0.000 0.000 0.255 276 T C 0.718 175.429 174.700 0.017 0.000 1.035 276 T CA -0.085 62.029 62.100 0.024 0.000 0.941 276 T CB -0.085 68.801 68.868 0.029 0.000 1.026 276 T HN 0.799 nan 8.240 nan 0.000 0.533 277 T N -0.697 113.870 114.554 0.022 0.000 2.916 277 T HA 0.577 4.927 4.350 0.000 0.000 0.292 277 T C -1.388 173.308 174.700 -0.006 0.000 1.064 277 T CA -0.946 61.159 62.100 0.009 0.000 1.011 277 T CB 1.584 70.460 68.868 0.013 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 -0.024 0.000 2.424 278 D HA 0.360 5.000 4.640 0.000 0.000 0.244 278 D C -0.065 176.195 176.300 -0.067 0.000 1.134 278 D CA 0.210 54.179 54.000 -0.053 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 0.867 121.187 120.400 -0.134 0.000 2.371 279 K HA 0.593 4.913 4.320 0.000 0.000 0.251 279 K C -1.200 175.291 176.600 -0.180 0.000 0.934 279 K CA -0.952 55.237 56.287 -0.164 0.000 0.798 279 K CB 2.902 35.234 32.500 -0.281 0.000 1.204 279 K HN 0.181 nan 8.250 nan 0.000 0.427 280 V N 4.080 123.926 119.914 -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 -0.057 0.000 1.035 280 V CA -0.887 61.362 62.300 -0.085 0.000 0.873 280 V CB 1.479 33.271 31.823 -0.052 0.000 0.992 280 V HN 0.518 nan 8.190 nan 0.000 0.428 281 I N 5.677 126.216 120.570 -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 -0.006 0.000 1.027 281 I CA -0.577 60.717 61.300 -0.011 0.000 1.161 281 I CB 0.736 38.741 38.000 0.008 0.000 1.300 281 I HN 0.573 nan 8.210 nan 0.000 0.463 282 N N 5.374 124.074 118.700 0.001 0.000 2.518 282 N HA 0.137 4.877 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 53.250 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 0.003 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 0.005 0.000 0.720 283 N CB -1.222 37.269 38.487 0.006 0.000 0.930 283 N HN 0.449 nan 8.380 nan 0.000 0.543 284 c N 0.034 118.639 118.600 0.008 0.000 2.712 284 c HA 0.580 5.150 4.570 0.000 0.000 0.308 284 c C 0.153 174.248 174.090 0.009 0.000 1.201 284 c CA -1.052 55.285 56.329 0.012 0.000 1.554 284 c CB 1.627 44.149 42.510 0.019 0.000 2.117 284 c HN 0.376 nan 8.230 nan 0.000 0.480 285 K N 2.577 122.985 120.400 0.012 0.000 2.110 285 K HA 0.398 4.718 4.320 0.000 0.000 0.263 285 K C 0.660 177.267 176.600 0.012 0.000 0.975 285 K CA -0.376 55.918 56.287 0.010 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 3.522 123.440 119.914 0.007 0.000 2.594 286 V HA -0.211 3.909 4.120 0.000 0.000 0.253 286 V C 1.046 177.150 176.094 0.017 0.000 1.069 286 V CA 2.075 64.379 62.300 0.006 0.000 1.082 286 V CB -0.263 31.558 31.823 -0.003 0.000 0.680 286 V HN 0.830 nan 8.190 nan 0.000 0.469 287 D N -1.077 119.335 120.400 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 0.037 0.000 0.965 287 D CA 0.903 54.919 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 0.391 176.429 176.000 0.063 0.000 0.958 288 Q CA 0.222 56.050 55.803 0.042 0.000 0.932 288 Q CB 0.533 29.292 28.738 0.034 0.000 1.007 288 Q HN 0.207 nan 8.270 nan 0.000 0.508 289 c N 0.172 118.814 118.600 0.070 0.000 2.399 289 c HA 0.446 5.016 4.570 0.000 0.000 0.348 289 c C -0.087 174.087 174.090 0.140 0.000 1.183 289 c CA -0.862 55.528 56.329 0.102 0.000 2.023 289 c CB 1.245 43.799 42.510 0.074 0.000 2.361 289 c HN 0.359 nan 8.230 nan 0.000 0.521 290 H N 0.709 119.815 119.070 0.059 0.000 2.689 290 H HA 0.643 5.199 4.556 0.000 0.000 0.346 290 H C -1.104 174.268 175.328 0.073 0.000 1.037 290 H CA -0.026 56.052 56.048 0.050 0.000 1.234 290 H CB 1.656 31.441 29.762 0.038 0.000 1.572 290 H HN 0.861 nan 8.280 nan 0.000 0.524 291 A N 3.472 126.065 122.820 -0.378 0.000 2.355 291 A HA 0.815 5.135 4.320 0.000 0.000 0.317 291 A C -1.231 176.155 177.584 -0.330 0.000 1.094 291 A CA -0.098 51.809 52.037 -0.217 0.000 0.764 291 A CB 1.341 20.276 19.000 -0.108 0.000 1.230 291 A HN 0.801 nan 8.150 nan 0.000 0.448 292 A N 1.449 124.184 122.820 -0.143 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 -0.033 0.000 1.044 292 A CA -0.414 51.569 52.037 -0.089 0.000 0.693 292 A CB 1.159 20.146 19.000 -0.021 0.000 1.272 292 A HN 1.231 nan 8.150 nan 0.000 0.402 293 V N 3.054 122.948 119.914 -0.033 0.000 2.455 293 V HA 0.249 4.369 4.120 0.000 0.000 0.273 293 V C 1.148 177.228 176.094 -0.023 0.000 1.045 293 V CA 0.491 62.774 62.300 -0.028 0.000 0.976 293 V CB 0.605 32.413 31.823 -0.025 0.000 0.993 293 V HN 1.083 nan 8.190 nan 0.000 0.475 294 T N 4.280 118.805 114.554 -0.049 0.000 3.219 294 T HA 0.145 4.495 4.350 0.000 0.000 0.197 294 T C 0.833 175.507 174.700 -0.043 0.000 0.844 294 T CA 1.365 63.425 62.100 -0.067 0.000 2.320 294 T CB 0.016 68.777 68.868 -0.178 0.000 1.777 294 T HN 0.888 nan 8.240 nan 0.000 0.406 295 N N -2.589 115.975 118.700 -0.226 0.000 2.562 295 N HA -0.005 4.735 4.740 0.000 0.000 0.322 295 N C 0.283 175.779 175.510 -0.023 0.000 0.938 295 N CA 0.227 53.228 53.050 -0.082 0.000 1.960 295 N CB -0.061 38.430 38.487 0.007 0.000 1.708 295 N HN 0.666 nan 8.380 nan 0.000 1.608 296 H N -0.182 118.907 119.070 0.032 0.000 4.791 296 H HA -0.244 4.312 4.556 0.000 0.000 0.127 296 H C 0.262 175.584 175.328 -0.011 0.000 0.702 296 H CA 1.824 57.883 56.048 0.019 0.000 1.218 296 H CB -0.719 29.048 29.762 0.009 0.000 0.807 296 H HN 0.247 nan 8.280 nan 0.000 0.487 297 K N 0.762 121.217 120.400 0.092 0.000 2.356 297 K HA 0.114 4.434 4.320 0.000 0.000 0.195 297 K C 0.618 177.204 176.600 -0.024 0.000 1.037 297 K CA 0.447 56.741 56.287 0.011 0.000 1.014 297 K CB 0.475 32.979 32.500 0.006 0.000 0.815 297 K HN 0.096 nan 8.250 nan 0.000 0.507 298 K N -0.259 120.159 120.400 0.031 0.000 2.295 298 K HA 0.264 4.584 4.320 0.000 0.000 0.239 298 K C -0.894 175.811 176.600 0.175 0.000 0.991 298 K CA -0.639 55.685 56.287 0.061 0.000 0.845 298 K CB 1.369 33.924 32.500 0.091 0.000 1.197 298 K HN -0.164 nan 8.250 nan 0.000 0.441 299 W N 1.079 122.405 121.300 0.043 0.000 2.639 299 W HA 0.446 5.106 4.660 0.000 0.000 0.347 299 W C -0.211 176.319 176.519 0.019 0.000 1.067 299 W CA -0.488 56.873 57.345 0.027 0.000 1.218 299 W CB 1.549 31.018 29.460 0.014 0.000 1.393 299 W HN 0.465 nan 8.180 nan 0.000 0.557 300 Q N 1.592 121.462 119.800 0.116 0.000 2.377 300 Q HA 0.175 4.515 4.340 0.000 0.000 0.279 300 Q C -1.264 174.547 176.000 -0.315 0.000 1.049 300 Q CA -0.946 54.813 55.803 -0.073 0.000 0.825 300 Q CB 2.475 31.109 28.738 -0.172 0.000 1.401 300 Q HN 0.361 nan 8.270 nan 0.000 0.404 301 Y N 2.756 122.829 120.300 -0.379 0.000 2.712 301 Y HA -0.016 4.534 4.550 0.000 0.000 0.333 301 Y C 0.219 175.774 175.900 -0.575 0.000 1.225 301 Y CA 0.454 58.306 58.100 -0.414 0.000 1.499 301 Y CB 0.494 38.764 38.460 -0.316 0.000 1.288 301 Y HN 0.657 nan 8.280 nan 0.000 0.575 302 N N 4.494 122.450 118.700 -1.241 0.000 2.814 302 N HA -0.073 4.667 4.740 0.000 0.000 0.304 302 N C -0.956 173.898 175.510 -1.093 0.000 1.211 302 N CA 0.341 52.757 53.050 -1.056 0.000 1.158 302 N CB -0.482 37.648 38.487 -0.595 0.000 1.458 302 N HN 0.544 nan 8.380 nan 0.000 0.519 303 S N 2.468 117.702 115.700 -0.777 0.000 2.499 303 S HA 0.335 4.805 4.470 0.000 0.000 0.275 303 S C -1.375 173.159 174.600 -0.110 0.000 1.257 303 S CA -1.388 56.612 58.200 -0.334 0.000 1.050 303 S CB 0.899 64.057 63.200 -0.071 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 0.680 178.025 177.300 0.075 0.000 1.178 304 P CA 0.508 63.625 63.100 0.028 0.000 0.766 304 P CB 0.012 31.741 31.700 0.048 0.000 0.876 305 L N -1.387 119.909 121.223 0.121 0.000 2.592 305 L HA 0.162 4.502 4.340 0.000 0.000 0.227 305 L C 0.525 177.494 176.870 0.165 0.000 1.127 305 L CA 0.052 55.000 54.840 0.180 0.000 0.884 305 L CB 0.176 42.386 42.059 0.252 0.000 1.065 305 L HN -0.265 nan 8.230 nan 0.000 0.457 306 V N 0.246 120.219 119.914 0.098 0.000 2.656 306 V HA 0.415 4.535 4.120 0.000 0.000 0.307 306 V C -2.139 173.981 176.094 0.043 0.000 1.051 306 V CA -1.617 60.726 62.300 0.072 0.000 0.893 306 V CB 1.883 33.705 31.823 -0.002 0.000 0.999 306 V HN -0.056 nan 8.190 nan 0.000 0.426 307 P HA 0.264 nan 4.420 nan 0.000 0.274 307 P C -0.482 176.815 177.300 -0.004 0.000 1.237 307 P CA -0.551 62.559 63.100 0.016 0.000 0.793 307 P CB 1.068 32.779 31.700 0.018 0.000 0.977 308 R N 1.599 122.069 120.500 -0.050 0.000 2.641 308 R HA 0.113 4.453 4.340 0.000 0.000 0.269 308 R C 0.598 176.832 176.300 -0.109 0.000 1.074 308 R CA -0.477 55.537 56.100 -0.143 0.000 1.133 308 R CB 0.204 30.409 30.300 -0.158 0.000 1.029 308 R HN 0.460 nan 8.270 nan 0.000 0.488 309 N N 1.679 120.289 118.700 -0.150 0.000 2.420 309 N HA -0.001 4.739 4.740 0.000 0.000 0.262 309 N C 0.305 175.784 175.510 -0.052 0.000 1.144 309 N CA 0.287 53.305 53.050 -0.054 0.000 0.952 309 N CB 1.498 39.981 38.487 -0.006 0.000 1.081 309 N HN 0.662 nan 8.380 nan 0.000 0.480 310 A N 4.009 126.814 122.820 -0.026 0.000 1.902 310 A HA -0.159 4.161 4.320 0.000 0.000 0.217 310 A C 1.937 179.508 177.584 -0.022 0.000 1.181 310 A CA 1.395 53.414 52.037 -0.029 0.000 0.623 310 A CB -0.416 18.569 19.000 -0.025 0.000 0.818 310 A HN 0.855 nan 8.150 nan 0.000 0.443 311 E N -0.177 120.024 120.200 0.002 0.000 2.017 311 E HA -0.121 4.229 4.350 0.000 0.000 0.193 311 E C 0.483 177.071 176.600 -0.021 0.000 0.997 311 E CA 1.011 57.414 56.400 0.004 0.000 0.804 311 E CB -0.396 29.336 29.700 0.052 0.000 0.757 311 E HN 0.663 nan 8.360 nan 0.000 0.448 312 L N -1.138 120.066 121.223 -0.032 0.000 2.418 312 L HA 0.451 4.791 4.340 0.000 0.000 0.265 312 L C 0.950 177.786 176.870 -0.058 0.000 1.143 312 L CA -0.187 54.620 54.840 -0.054 0.000 0.809 312 L CB 0.738 42.755 42.059 -0.070 0.000 1.124 312 L HN -0.018 nan 8.230 nan 0.000 0.456 313 G N -0.032 108.737 108.800 -0.053 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 -0.067 174.792 174.900 -0.068 0.000 1.801 313 G CA 0.121 45.189 45.100 -0.053 0.000 1.033 313 G HN 0.766 nan 8.290 nan 0.000 0.495 314 D N 0.760 121.127 120.400 -0.055 0.000 3.060 314 D HA 0.148 4.788 4.640 0.000 0.000 0.245 314 D C 0.264 176.537 176.300 -0.045 0.000 1.274 314 D CA -0.181 53.783 54.000 -0.060 0.000 0.864 314 D CB -0.274 40.499 40.800 -0.045 0.000 1.073 314 D HN 0.120 nan 8.370 nan 0.000 0.473 315 R N 1.134 121.608 120.500 -0.043 0.000 2.351 315 R HA 0.236 4.576 4.340 0.000 0.000 0.318 315 R C 0.267 176.574 176.300 0.012 0.000 1.055 315 R CA 0.292 56.390 56.100 -0.004 0.000 0.968 315 R CB 0.973 31.280 30.300 0.012 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 0.013 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 55.475 56.287 -0.028 0.000 0.816 316 K CB 2.517 34.988 32.500 -0.049 0.000 1.250 316 K HN 0.651 nan 8.250 nan 0.000 0.434 317 G N 0.916 109.550 108.800 -0.277 0.000 2.630 317 G HA2 0.647 4.607 3.960 0.000 0.000 0.296 317 G HA3 0.647 4.607 3.960 0.000 0.000 0.296 317 G C -1.596 172.997 174.900 -0.511 0.000 1.285 317 G CA -0.746 44.062 45.100 -0.486 0.000 0.958 317 G HN 0.561 nan 8.290 nan 0.000 0.479 318 K N -0.851 119.299 120.400 -0.417 0.000 2.498 318 K HA 0.714 5.034 4.320 0.000 0.000 0.254 318 K C -1.143 175.307 176.600 -0.251 0.000 0.933 318 K CA -0.885 55.226 56.287 -0.294 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 -1.840 118.610 120.570 -0.199 0.000 2.730 319 I HA 0.462 4.632 4.170 0.000 0.000 0.298 319 I C -0.625 175.430 176.117 -0.103 0.000 1.089 319 I CA -1.092 60.127 61.300 -0.136 0.000 1.041 319 I CB 1.860 39.819 38.000 -0.068 0.000 1.235 319 I HN 0.560 nan 8.210 nan 0.000 0.423 320 H N 4.987 124.038 119.070 -0.032 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 0.138 56.158 56.048 -0.047 0.000 1.422 320 H CB 1.523 31.258 29.762 -0.044 0.000 1.443 320 H HN 0.704 nan 8.280 nan 0.000 0.591 321 I N 0.924 121.515 120.570 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 58.766 61.300 -0.137 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 0.309 nan 4.420 nan 0.000 0.277 322 P C -0.742 176.213 177.300 -0.576 0.000 1.271 322 P CA -0.001 62.734 63.100 -0.609 0.000 0.795 322 P CB 0.210 31.309 31.700 -1.002 0.000 1.101 323 F N -4.370 115.537 119.950 -0.071 0.000 2.905 323 F HA -0.143 4.384 4.527 0.000 0.000 0.291 323 F C -2.132 173.680 175.800 0.019 0.000 1.002 323 F CA -0.515 57.472 58.000 -0.022 0.000 0.978 323 F CB -3.183 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 0.335 nan 4.420 nan 0.000 0.276 324 P C 0.052 177.461 177.300 0.182 0.000 1.244 324 P CA -0.585 62.587 63.100 0.121 0.000 0.801 324 P CB 1.099 32.809 31.700 0.016 0.000 1.006 325 L N 1.413 122.728 121.223 0.153 0.000 2.380 325 L HA 0.522 4.862 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 0.353 55.156 54.840 -0.061 0.000 0.832 325 L CB -0.480 41.501 42.059 -0.130 0.000 1.124 325 L HN 0.532 nan 8.230 nan 0.000 0.454 326 A N 4.176 126.944 122.820 -0.086 0.000 2.572 326 A HA 0.534 4.854 4.320 0.000 0.000 0.295 326 A C -1.123 176.424 177.584 -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 19.967 19.000 -0.025 0.000 1.291 326 A HN 0.664 nan 8.150 nan 0.000 0.404 327 N N 0.795 119.469 118.700 -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 1.351 39.822 38.487 -0.027 0.000 1.067 327 N HN 0.800 nan 8.380 nan 0.000 0.474 328 V N -0.469 119.429 119.914 -0.028 0.000 3.119 328 V HA 0.661 4.781 4.120 0.000 0.000 0.309 328 V C 0.087 176.174 176.094 -0.012 0.000 1.304 328 V CA -0.781 61.508 62.300 -0.017 0.000 1.057 328 V CB 1.592 33.406 31.823 -0.016 0.000 1.150 328 V HN 0.466 nan 8.190 nan 0.000 0.474 329 T N -0.332 114.218 114.554 -0.006 0.000 2.841 329 T HA 0.586 4.936 4.350 0.000 0.000 0.283 329 T C -0.973 173.730 174.700 0.005 0.000 1.000 329 T CA -0.196 61.902 62.100 -0.002 0.000 0.977 329 T CB 0.656 69.521 68.868 -0.004 0.000 0.979 329 T HN 0.980 nan 8.240 nan 0.000 0.446 330 c N 5.914 124.521 118.600 0.011 0.000 2.322 330 c HA 0.638 5.208 4.570 0.000 0.000 0.324 330 c C 0.376 174.476 174.090 0.016 0.000 1.284 330 c CA -1.070 55.278 56.329 0.032 0.000 1.606 330 c CB 0.357 42.901 42.510 0.057 0.000 2.251 330 c HN 0.805 nan 8.230 nan 0.000 0.502 331 R N 2.101 122.603 120.500 0.002 0.000 2.490 331 R HA 0.678 5.018 4.340 0.000 0.000 0.278 331 R C -0.113 176.103 176.300 -0.140 0.000 1.069 331 R CA -0.024 56.035 56.100 -0.068 0.000 1.080 331 R CB 1.019 31.273 30.300 -0.077 0.000 1.030 331 R HN 0.716 nan 8.270 nan 0.000 0.491 332 V N -0.879 118.891 119.914 -0.239 0.000 3.165 332 V HA 0.725 4.845 4.120 0.000 0.000 0.309 332 V C -2.641 173.205 176.094 -0.412 0.000 1.267 332 V CA -1.987 60.069 62.300 -0.406 0.000 1.067 332 V CB 2.464 34.170 31.823 -0.195 0.000 1.082 332 V HN 0.611 nan 8.190 nan 0.000 0.451 333 P HA 0.682 nan 4.420 nan 0.000 0.332 333 P C -1.707 175.498 177.300 -0.158 0.000 1.233 333 P CA -0.718 62.211 63.100 -0.285 0.000 0.836 333 P CB 2.210 33.732 31.700 -0.296 0.000 1.369 334 K N -1.362 118.992 120.400 -0.078 0.000 2.495 334 K HA 0.756 5.076 4.320 0.000 0.000 0.268 334 K C -0.700 175.908 176.600 0.014 0.000 1.008 334 K CA -0.747 55.517 56.287 -0.039 0.000 0.882 334 K CB 2.372 34.856 32.500 -0.027 0.000 1.443 334 K HN 0.510 nan 8.250 nan 0.000 0.447 335 A N 0.791 123.591 122.820 -0.034 0.000 2.420 335 A HA 0.598 4.918 4.320 0.000 0.000 0.291 335 A C -0.564 177.107 177.584 0.145 0.000 1.228 335 A CA -0.611 51.422 52.037 -0.006 0.000 0.933 335 A CB 0.494 19.328 19.000 -0.277 0.000 1.428 335 A HN 0.803 nan 8.150 nan 0.000 0.493 336 R N 0.495 121.146 120.500 0.251 0.000 2.500 336 R HA 0.351 4.691 4.340 0.000 0.000 0.277 336 R C -1.244 175.291 176.300 0.391 0.000 1.026 336 R CA -0.762 55.498 56.100 0.267 0.000 1.058 336 R CB 0.330 30.747 30.300 0.196 0.000 1.078 336 R HN 0.553 nan 8.270 nan 0.000 0.509 337 N N 3.413 122.272 118.700 0.265 0.000 2.442 337 N HA 0.164 4.904 4.740 0.000 0.000 0.265 337 N C -2.013 173.537 175.510 0.066 0.000 1.138 337 N CA -1.065 52.113 53.050 0.212 0.000 0.956 337 N CB 0.592 39.159 38.487 0.133 0.000 1.067 337 N HN 0.535 nan 8.380 nan 0.000 0.474 338 P HA 0.067 nan 4.420 nan 0.000 0.272 338 P C -0.366 176.855 177.300 -0.131 0.000 1.230 338 P CA -0.325 62.694 63.100 -0.136 0.000 0.788 338 P CB 0.244 31.719 31.700 -0.375 0.000 0.949 339 T N -1.103 113.404 114.554 -0.079 0.000 2.751 339 T HA 0.198 4.548 4.350 0.000 0.000 0.290 339 T C 0.280 174.872 174.700 -0.181 0.000 0.919 339 T CA -0.600 61.440 62.100 -0.100 0.000 1.136 339 T CB -0.074 68.765 68.868 -0.048 0.000 0.875 339 T HN 0.267 nan 8.240 nan 0.000 0.532 340 V N 5.183 124.953 119.914 -0.240 0.000 2.439 340 V HA 0.665 4.785 4.120 0.000 0.000 0.282 340 V C 0.200 175.976 176.094 -0.530 0.000 1.039 340 V CA -0.269 61.797 62.300 -0.390 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 3.807 118.015 114.554 -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 -0.533 61.262 62.100 -0.507 0.000 0.977 341 T CB 1.229 69.945 68.868 -0.254 0.000 0.996 341 T HN 0.463 nan 8.240 nan 0.000 0.448 342 Y N 0.605 120.855 120.300 -0.083 0.000 2.496 342 Y HA 0.779 5.329 4.550 0.000 0.000 0.331 342 Y C 0.960 176.819 175.900 -0.068 0.000 1.140 342 Y CA -0.794 57.255 58.100 -0.086 0.000 1.166 342 Y CB 2.238 40.668 38.460 -0.049 0.000 1.249 342 Y HN 1.158 nan 8.280 nan 0.000 0.479 343 G N 0.577 109.438 108.800 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 1.509 121.915 120.400 0.010 0.000 2.361 344 K HA -0.019 4.301 4.320 0.000 0.000 0.283 344 K C 0.236 176.835 176.600 -0.001 0.000 1.078 344 K CA 0.196 56.487 56.287 0.006 0.000 1.041 344 K CB -0.404 32.098 32.500 0.003 0.000 0.932 344 K HN 0.582 nan 8.250 nan 0.000 0.462 345 N N 2.317 121.020 118.700 0.004 0.000 2.714 345 N HA -0.258 4.482 4.740 0.000 0.000 0.250 345 N C -0.703 174.794 175.510 -0.021 0.000 1.117 345 N CA 1.324 54.374 53.050 -0.000 0.000 0.719 345 N CB -0.768 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 -2.494 117.288 119.800 -0.029 0.000 2.435 346 Q HA 0.723 5.063 4.340 0.000 0.000 0.282 346 Q C -1.473 174.479 176.000 -0.079 0.000 1.020 346 Q CA -0.911 54.851 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 2.760 122.570 119.914 -0.174 0.000 2.540 347 V HA 0.628 4.748 4.120 0.000 0.000 0.302 347 V C -1.495 174.427 176.094 -0.287 0.000 1.035 347 V CA -0.773 61.373 62.300 -0.257 0.000 0.873 347 V CB 1.619 33.123 31.823 -0.532 0.000 0.992 347 V HN 0.765 nan 8.190 nan 0.000 0.428 348 I N 7.417 127.813 120.570 -0.289 0.000 2.389 348 I HA 0.528 4.698 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 -0.031 61.111 61.300 -0.263 0.000 1.129 348 I CB 1.736 39.617 38.000 -0.199 0.000 1.288 348 I HN 0.454 nan 8.210 nan 0.000 0.444 349 M N 6.834 126.259 119.600 -0.292 0.000 2.243 349 M HA 0.493 4.973 4.480 0.000 0.000 0.324 349 M C -0.995 175.133 176.300 -0.287 0.000 1.031 349 M CA -0.508 54.608 55.300 -0.306 0.000 0.949 349 M CB 1.984 34.377 32.600 -0.345 0.000 1.615 349 M HN 0.356 nan 8.290 nan 0.000 0.430 350 L N 5.254 126.330 121.223 -0.244 0.000 2.288 350 L HA 0.428 4.768 4.340 0.000 0.000 0.283 350 L C -0.842 175.840 176.870 -0.313 0.000 1.072 350 L CA -0.313 54.383 54.840 -0.240 0.000 0.862 350 L CB 0.157 42.187 42.059 -0.048 0.000 1.245 350 L HN 0.579 nan 8.230 nan 0.000 0.432 351 L N 3.849 124.790 121.223 -0.471 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 -0.428 0.000 1.099 351 L CA -0.126 54.410 54.840 -0.507 0.000 0.828 351 L CB 0.189 41.849 42.059 -0.665 0.000 1.150 351 L HN 0.427 nan 8.230 nan 0.000 0.442 352 Y N 3.941 124.217 120.300 -0.040 0.000 2.837 352 Y HA 0.304 4.854 4.550 0.000 0.000 0.356 352 Y C -2.065 173.896 175.900 0.102 0.000 1.035 352 Y CA -2.276 55.830 58.100 0.009 0.000 1.165 352 Y CB 0.538 38.989 38.460 -0.014 0.000 1.147 352 Y HN 0.420 nan 8.280 nan 0.000 0.628 353 P HA 0.185 nan 4.420 nan 0.000 0.284 353 P C -0.124 177.172 177.300 -0.007 0.000 1.253 353 P CA -0.267 62.913 63.100 0.135 0.000 0.800 353 P CB 1.844 33.642 31.700 0.164 0.000 0.961 354 D N 0.176 120.530 120.400 -0.077 0.000 2.354 354 D HA 0.012 4.652 4.640 0.000 0.000 0.209 354 D C 0.712 177.086 176.300 0.123 0.000 1.015 354 D CA 1.044 55.064 54.000 0.034 0.000 0.867 354 D CB 0.216 41.093 40.800 0.128 0.000 0.933 354 D HN 0.636 nan 8.370 nan 0.000 0.520 355 H N -2.074 117.062 119.070 0.110 0.000 3.014 355 H HA 0.341 4.897 4.556 0.000 0.000 0.337 355 H C -3.198 172.208 175.328 0.130 0.000 1.320 355 H CA -1.972 54.152 56.048 0.126 0.000 1.128 355 H CB 0.222 30.068 29.762 0.140 0.000 1.862 355 H HN -0.365 nan 8.280 nan 0.000 0.536 356 P HA 0.090 nan 4.420 nan 0.000 0.261 356 P C -0.564 176.975 177.300 0.399 0.000 1.183 356 P CA 0.584 63.855 63.100 0.285 0.000 0.761 356 P CB 0.317 32.115 31.700 0.163 0.000 0.785 357 T N 4.176 118.882 114.554 0.253 0.000 2.841 357 T HA 0.351 4.701 4.350 0.000 0.000 0.285 357 T C -0.153 174.377 174.700 -0.282 0.000 0.991 357 T CA -0.612 61.406 62.100 -0.138 0.000 0.966 357 T CB 0.778 69.192 68.868 -0.756 0.000 0.962 357 T HN 0.220 nan 8.240 nan 0.000 0.438 358 L N 4.362 125.147 121.223 -0.730 0.000 2.360 358 L HA 0.433 4.773 4.340 0.000 0.000 0.276 358 L C -0.572 176.074 176.870 -0.374 0.000 1.121 358 L CA -0.507 53.747 54.840 -0.977 0.000 0.845 358 L CB 0.381 41.683 42.059 -1.261 0.000 1.143 358 L HN 0.396 nan 8.230 nan 0.000 0.452 359 L N 5.629 126.769 121.223 -0.139 0.000 2.319 359 L HA 0.497 4.837 4.340 0.000 0.000 0.281 359 L C -0.550 176.336 176.870 0.028 0.000 1.005 359 L CA -0.043 54.890 54.840 0.156 0.000 0.828 359 L CB 1.478 43.748 42.059 0.352 0.000 1.227 359 L HN 0.737 nan 8.230 nan 0.000 0.415 360 S N 4.710 120.439 115.700 0.048 0.000 2.542 360 S HA 0.841 5.311 4.470 0.000 0.000 0.293 360 S C -1.035 173.617 174.600 0.087 0.000 1.089 360 S CA -0.582 57.568 58.200 -0.083 0.000 0.961 360 S CB 2.135 65.335 63.200 -0.000 0.000 1.062 360 S HN 0.588 nan 8.310 nan 0.000 0.483 361 Y N -0.880 119.337 120.300 -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 1.229 39.668 38.460 -0.036 0.000 1.318 361 Y HN 1.073 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 -1.581 174.784 176.300 0.108 0.000 1.037 362 R CA -0.944 55.240 56.100 0.140 0.000 0.894 362 R CB 1.341 31.738 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 0.964 57.384 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 0.627 120.848 120.200 0.035 0.000 2.103 367 E HA 0.087 4.437 4.350 0.000 0.000 0.254 367 E C -1.960 174.665 176.600 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 30.866 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 0.020 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 0.331 58.346 58.100 -0.142 0.000 1.467 370 Y CB 0.536 38.934 38.460 -0.103 0.000 1.262 370 Y HN 0.435 nan 8.280 nan 0.000 0.550 371 Q N 4.438 123.537 119.800 -1.169 0.000 2.359 371 Q HA 0.377 4.717 4.340 0.000 0.000 0.274 371 Q C -1.663 173.566 176.000 -1.286 0.000 1.074 371 Q CA -0.880 54.281 55.803 -1.071 0.000 0.810 371 Q CB 2.003 30.171 28.738 -0.951 0.000 1.342 371 Q HN 0.756 nan 8.270 nan 0.000 0.427 372 E N 0.885 120.649 120.200 -0.725 0.000 2.356 372 E HA 0.688 5.038 4.350 0.000 0.000 0.275 372 E C -1.395 175.089 176.600 -0.193 0.000 0.904 372 E CA -1.011 55.121 56.400 -0.447 0.000 0.757 372 E CB 2.200 31.721 29.700 -0.297 0.000 1.232 372 E HN 0.475 nan 8.360 nan 0.000 0.442 373 E N 1.686 121.808 120.200 -0.129 0.000 2.335 373 E HA 0.301 4.651 4.350 0.000 0.000 0.280 373 E C -1.709 174.883 176.600 -0.013 0.000 0.918 373 E CA -0.998 55.401 56.400 -0.001 0.000 0.765 373 E CB 0.928 30.665 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 -0.463 176.112 176.519 0.094 0.000 1.203 374 W CA -0.494 56.891 57.345 0.066 0.000 1.279 374 W CB 1.409 30.893 29.460 0.040 0.000 1.264 374 W HN 0.291 nan 8.180 nan 0.000 0.474 375 V N 6.730 126.841 119.914 0.327 0.000 2.385 375 V HA 0.022 4.142 4.120 0.000 0.000 0.269 375 V C 0.880 177.141 176.094 0.279 0.000 1.043 375 V CA -0.391 62.089 62.300 0.301 0.000 0.906 375 V CB 1.020 33.088 31.823 0.408 0.000 0.995 375 V HN 0.631 nan 8.190 nan 0.000 0.467 376 M N 2.382 122.120 119.600 0.230 0.000 2.412 376 M HA 0.231 4.711 4.480 0.000 0.000 0.263 376 M C 0.927 177.360 176.300 0.222 0.000 1.122 376 M CA 1.382 56.808 55.300 0.210 0.000 1.179 376 M CB -0.419 32.288 32.600 0.179 0.000 1.335 376 M HN 0.700 nan 8.290 nan 0.000 0.465 377 H N 0.258 119.384 119.070 0.095 0.000 3.218 377 H HA 0.370 4.926 4.556 0.000 0.000 0.303 377 H C -0.576 174.762 175.328 0.018 0.000 1.605 377 H CA -0.718 55.369 56.048 0.066 0.000 1.298 377 H CB 1.597 31.389 29.762 0.049 0.000 1.856 377 H HN -0.067 nan 8.280 nan 0.000 0.656 378 K N 2.078 122.483 120.400 0.008 0.000 2.430 378 K HA 0.007 4.327 4.320 0.000 0.000 0.280 378 K C -0.160 176.373 176.600 -0.113 0.000 1.063 378 K CA 0.816 57.011 56.287 -0.154 0.000 1.071 378 K CB 0.308 32.738 32.500 -0.117 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 -0.205 0.000 2.535 379 K HA 0.112 4.432 4.320 0.000 0.000 0.251 379 K C -1.465 175.006 176.600 -0.216 0.000 0.942 379 K CA -0.541 55.658 56.287 -0.146 0.000 0.798 379 K CB 1.746 34.211 32.500 -0.060 0.000 1.267 379 K HN 0.527 nan 8.250 nan 0.000 0.434 380 E N 3.345 123.440 120.200 -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 -0.160 0.000 0.992 380 E CA -0.806 55.485 56.400 -0.183 0.000 0.803 380 E CB 1.250 30.862 29.700 -0.146 0.000 1.090 380 E HN 0.395 nan 8.360 nan 0.000 0.396 381 V N 1.896 121.693 119.914 -0.194 0.000 2.448 381 V HA 0.517 4.637 4.120 0.000 0.000 0.295 381 V C -0.407 175.559 176.094 -0.214 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 -0.197 0.000 0.988 381 V HN 0.337 nan 8.190 nan 0.000 0.431 382 V N 6.409 126.210 119.914 -0.188 0.000 2.328 382 V HA 0.527 4.647 4.120 0.000 0.000 0.278 382 V C -0.282 175.679 176.094 -0.222 0.000 1.021 382 V CA -0.264 61.924 62.300 -0.186 0.000 0.838 382 V CB 0.964 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 4.633 125.692 121.223 -0.274 0.000 2.341 383 L HA 0.582 4.922 4.340 0.000 0.000 0.278 383 L C 0.635 177.376 176.870 -0.214 0.000 1.005 383 L CA -0.065 54.581 54.840 -0.324 0.000 0.818 383 L CB 2.377 44.148 42.059 -0.480 0.000 1.259 383 L HN 0.778 nan 8.230 nan 0.000 0.418 384 T N 0.233 114.698 114.554 -0.149 0.000 2.794 384 T HA 0.489 4.839 4.350 0.000 0.000 0.296 384 T C -0.079 174.578 174.700 -0.071 0.000 0.949 384 T CA -0.689 61.360 62.100 -0.086 0.000 1.101 384 T CB 0.589 69.429 68.868 -0.046 0.000 0.905 384 T HN 0.208 nan 8.240 nan 0.000 0.516 385 V N 7.282 127.161 119.914 -0.057 0.000 2.334 385 V HA 0.343 4.463 4.120 0.000 0.000 0.267 385 V C -1.714 174.379 176.094 -0.001 0.000 1.040 385 V CA -1.744 60.535 62.300 -0.034 0.000 0.866 385 V CB 0.390 32.196 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 -0.216 62.902 63.100 0.031 0.000 0.800 386 P CB 0.811 32.530 31.700 0.031 0.000 1.066 387 T N -1.966 112.635 114.554 0.078 0.000 2.737 387 T HA -0.219 4.131 4.350 0.000 0.000 0.269 387 T C 1.425 176.232 174.700 0.179 0.000 1.040 387 T CA 1.467 63.637 62.100 0.115 0.000 1.142 387 T CB -0.917 68.000 68.868 0.082 0.000 0.861 387 T HN 0.556 nan 8.240 nan 0.000 0.456 388 E N 2.247 122.532 120.200 0.143 0.000 2.204 388 E HA 0.225 4.575 4.350 0.000 0.000 0.194 388 E C 1.338 178.065 176.600 0.213 0.000 0.989 388 E CA 0.669 57.173 56.400 0.174 0.000 0.824 388 E CB -0.749 29.016 29.700 0.109 0.000 0.756 388 E HN 0.821 nan 8.360 nan 0.000 0.477 389 G N 0.538 109.367 108.800 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 -1.832 172.920 174.900 -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 0.300 121.333 121.223 -0.317 0.000 2.381 390 L HA 0.810 5.150 4.340 0.000 0.000 0.274 390 L C -0.076 176.734 176.870 -0.101 0.000 0.988 390 L CA -0.639 54.136 54.840 -0.108 0.000 0.824 390 L CB 1.857 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 4.005 124.190 120.200 -0.024 0.000 2.133 391 E HA 0.568 4.918 4.350 0.000 0.000 0.274 391 E C -1.712 174.965 176.600 0.129 0.000 0.930 391 E CA -0.631 55.769 56.400 0.001 0.000 0.770 391 E CB 1.573 31.262 29.700 -0.018 0.000 1.104 391 E HN 0.487 nan 8.360 nan 0.000 0.403 392 V N 3.700 123.725 119.914 0.184 0.000 2.487 392 V HA 0.350 4.470 4.120 0.000 0.000 0.298 392 V C -0.296 175.875 176.094 0.128 0.000 1.028 392 V CA -0.759 61.697 62.300 0.261 0.000 0.860 392 V CB 1.905 33.976 31.823 0.414 0.000 0.991 392 V HN 0.683 nan 8.190 nan 0.000 0.427 393 T N 4.750 119.366 114.554 0.104 0.000 2.772 393 T HA 0.312 4.662 4.350 0.000 0.000 0.288 393 T C -0.707 174.064 174.700 0.119 0.000 0.994 393 T CA -0.193 61.902 62.100 -0.009 0.000 0.951 393 T CB 0.865 69.720 68.868 -0.022 0.000 0.933 393 T HN 0.796 nan 8.240 nan 0.000 0.447 394 W N 4.685 125.898 121.300 -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 -0.424 56.904 57.345 -0.027 0.000 1.448 394 W CB 0.218 29.774 29.460 0.160 0.000 1.239 394 W HN 1.076 nan 8.180 nan 0.000 0.399 395 G N 4.981 113.526 108.800 -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 -0.235 0.000 1.212 395 G CA 0.657 45.490 45.100 -0.446 0.000 0.979 395 G HN 0.599 nan 8.290 nan 0.000 0.557 396 N N 2.346 120.937 118.700 -0.181 0.000 2.461 396 N HA 0.021 4.761 4.740 0.000 0.000 0.188 396 N C 0.626 176.076 175.510 -0.100 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 1.707 120.342 118.700 -0.108 0.000 2.444 397 N HA 0.018 4.758 4.740 0.000 0.000 0.255 397 N C 0.328 175.752 175.510 -0.144 0.000 1.255 397 N CA 0.125 53.125 53.050 -0.083 0.000 0.933 397 N CB 0.930 39.399 38.487 -0.030 0.000 1.143 397 N HN 0.040 nan 8.380 nan 0.000 0.453 398 E N 1.766 121.896 120.200 -0.118 0.000 2.392 398 E HA 0.129 4.479 4.350 0.000 0.000 0.264 398 E C -1.901 174.549 176.600 -0.250 0.000 1.024 398 E CA -1.277 55.051 56.400 -0.121 0.000 0.903 398 E CB -0.047 29.626 29.700 -0.045 0.000 0.963 398 E HN 0.346 nan 8.360 nan 0.000 0.432 399 P HA -0.015 nan 4.420 nan 0.000 0.265 399 P C -0.859 176.324 177.300 -0.195 0.000 1.193 399 P CA 0.314 63.276 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 1.330 121.609 120.300 -0.034 0.000 2.304 400 Y HA 0.367 4.917 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 -0.207 57.773 58.100 -0.199 0.000 1.218 400 Y CB 0.932 39.282 38.460 -0.183 0.000 1.207 400 Y HN 0.174 nan 8.280 nan 0.000 0.495 401 K N 3.191 123.375 120.400 -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 -0.758 55.217 56.287 -0.519 0.000 0.826 401 K CB 1.299 33.557 32.500 -0.404 0.000 1.108 401 K HN 0.539 nan 8.250 nan 0.000 0.433 402 Y N 1.256 121.297 120.300 -0.432 0.000 2.409 402 Y HA 0.445 4.995 4.550 0.000 0.000 0.343 402 Y C -0.512 175.138 175.900 -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 39.983 38.460 -0.105 0.000 1.207 402 Y HN 0.394 nan 8.280 nan 0.000 0.452 403 W N 3.056 124.425 121.300 0.115 0.000 3.022 403 W HA 0.425 5.085 4.660 0.000 0.000 0.335 403 W C -2.572 173.953 176.519 0.009 0.000 1.133 403 W CA -1.793 55.581 57.345 0.048 0.000 1.219 403 W CB 2.171 31.640 29.460 0.016 0.000 1.409 403 W HN 0.374 nan 8.180 nan 0.000 0.507 404 P HA 0.155 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 0.949 32.697 31.700 0.080 0.000 1.006 405 Q N 1.266 121.087 119.800 0.034 0.000 2.286 405 Q HA 0.123 4.463 4.340 0.000 0.000 0.257 405 Q C 0.696 176.705 176.000 0.015 0.000 0.941 405 Q CA -0.442 55.369 55.803 0.014 0.000 0.912 405 Q CB 1.478 30.212 28.738 -0.005 0.000 1.192 405 Q HN 0.457 nan 8.270 nan 0.000 0.410 406 L N 1.167 122.394 121.223 0.007 0.000 2.044 406 L HA -0.018 4.322 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