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_I 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 2.165 122.529 120.300 0.107 0.000 2.616 73 Y HA 0.015 4.565 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 1.552 59.679 58.100 0.046 0.000 1.325 73 Y CB -0.070 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 -0.073 120.406 120.400 0.133 0.000 2.228 74 K HA 0.015 4.335 4.320 0.000 0.000 0.202 74 K C 1.872 178.497 176.600 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 0.194 nan 8.250 nan 0.000 0.458 75 A N 1.763 124.608 122.820 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 -0.899 113.770 114.554 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 -0.535 61.715 62.100 0.249 0.000 0.988 76 T CB 1.010 70.015 68.868 0.227 0.000 1.040 76 T HN 0.699 nan 8.240 nan 0.000 0.528 77 R N -0.302 120.347 120.500 0.249 0.000 2.680 77 R HA 0.654 4.994 4.340 0.000 0.000 0.269 77 R C -3.254 173.209 176.300 0.272 0.000 1.026 77 R CA -2.132 54.087 56.100 0.200 0.000 0.889 77 R CB 0.932 31.322 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 63.094 63.100 0.151 0.000 0.793 78 P CB 0.343 32.028 31.700 -0.027 0.000 0.977 79 Y N -1.285 119.078 120.300 0.106 0.000 2.644 79 Y HA 0.698 5.248 4.550 0.000 0.000 0.338 79 Y C -1.396 174.552 175.900 0.081 0.000 1.119 79 Y CA -1.666 56.484 58.100 0.083 0.000 1.060 79 Y CB 0.671 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 2.383 123.756 121.223 0.251 0.000 2.295 80 L HA 0.897 5.237 4.340 0.000 0.000 0.285 80 L C -0.185 176.871 176.870 0.310 0.000 1.035 80 L CA -0.701 54.253 54.840 0.191 0.000 0.806 80 L CB 1.444 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 1.827 124.796 122.820 0.249 0.000 2.566 81 A HA 0.392 4.712 4.320 0.000 0.000 0.292 81 A C -1.152 176.577 177.584 0.241 0.000 1.112 81 A CA -0.617 51.602 52.037 0.302 0.000 0.707 81 A CB 1.234 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 0.007 119.176 119.070 0.165 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 0.099 0.000 1.030 82 H CA 0.987 57.088 56.048 0.088 0.000 1.445 82 H CB 0.538 30.341 29.762 0.069 0.000 1.449 82 H HN 0.718 nan 8.280 nan 0.000 0.581 83 c N 9.092 127.329 118.600 -0.605 0.000 2.431 83 c HA 0.306 4.876 4.570 0.000 0.000 0.321 83 c C -1.524 172.200 174.090 -0.610 0.000 1.202 83 c CA -1.700 54.361 56.329 -0.447 0.000 1.398 83 c CB 1.239 43.682 42.510 -0.111 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 1.374 64.317 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 -0.123 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 -0.046 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 1.048 175.171 174.090 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 0.397 109.232 108.800 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 0.061 0.000 0.946 87 G HN 0.052 nan 8.290 nan 0.000 0.662 88 E N -0.629 119.609 120.200 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 59.339 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 -0.507 108.242 108.800 -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 -0.271 0.000 0.983 89 G CA 0.441 45.434 45.100 -0.179 0.000 0.676 89 G HN 0.492 nan 8.290 nan 0.000 0.528 90 H N 0.315 119.384 119.070 -0.003 0.000 2.489 90 H HA 0.544 5.100 4.556 0.000 0.000 0.322 90 H C 0.331 175.655 175.328 -0.007 0.000 1.091 90 H CA 0.205 56.254 56.048 0.000 0.000 1.291 90 H CB 1.694 31.459 29.762 0.005 0.000 1.436 90 H HN 0.189 nan 8.280 nan 0.000 0.480 91 S N 1.820 117.584 115.700 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 -0.396 57.835 58.200 0.051 0.000 1.036 91 S CB -0.053 63.211 63.200 0.106 0.000 0.919 91 S HN 0.827 nan 8.310 nan 0.000 0.515 92 c N 3.943 122.525 118.600 -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 -0.128 0.000 1.394 92 c CA -0.980 55.313 56.329 -0.061 0.000 1.291 92 c CB 0.576 43.114 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 0.124 0.000 3.008 93 H HA 0.361 4.917 4.556 0.000 0.000 0.268 93 H C 0.411 175.797 175.328 0.097 0.000 1.323 93 H CA 0.545 56.667 56.048 0.124 0.000 1.401 93 H CB 1.005 30.838 29.762 0.119 0.000 1.556 93 H HN 0.743 nan 8.280 nan 0.000 0.502 94 S N 4.047 119.830 115.700 0.138 0.000 2.545 94 S HA 0.141 4.611 4.470 0.000 0.000 0.275 94 S C -1.443 173.195 174.600 0.063 0.000 1.299 94 S CA -1.355 56.901 58.200 0.093 0.000 1.048 94 S CB 0.954 64.187 63.200 0.056 0.000 0.938 94 S HN 0.405 nan 8.310 nan 0.000 0.496 95 P HA 0.139 nan 4.420 nan 0.000 0.255 95 P C 0.312 177.596 177.300 -0.028 0.000 1.248 95 P CA 0.248 63.373 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 -0.766 119.155 119.914 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 -0.697 61.572 62.300 -0.052 0.000 1.184 96 V CB -0.337 31.558 31.823 0.121 0.000 1.245 96 V HN 0.030 nan 8.190 nan 0.000 0.575 97 A N 1.169 123.929 122.820 -0.101 0.000 2.511 97 A HA 0.489 4.809 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 0.222 52.210 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 2.664 123.755 121.223 -0.219 0.000 2.290 98 L HA 0.222 4.562 4.340 0.000 0.000 0.284 98 L C 1.024 177.683 176.870 -0.352 0.000 1.078 98 L CA -0.416 54.170 54.840 -0.422 0.000 0.815 98 L CB 0.867 42.461 42.059 -0.775 0.000 1.162 98 L HN 0.843 nan 8.230 nan 0.000 0.435 99 E N 2.657 122.696 120.200 -0.269 0.000 2.094 99 E HA 0.166 4.516 4.350 0.000 0.000 0.193 99 E C 0.344 176.874 176.600 -0.117 0.000 0.950 99 E CA 0.542 56.865 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 3.955 124.402 120.570 -0.205 0.000 2.355 101 I HA 0.455 4.625 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 -0.665 60.436 61.300 -0.332 0.000 1.163 101 I CB 1.757 39.294 38.000 -0.773 0.000 1.316 101 I HN 0.353 nan 8.210 nan 0.000 0.454 102 R N 4.657 125.099 120.500 -0.096 0.000 2.294 102 R HA 0.358 4.698 4.340 0.000 0.000 0.319 102 R C -0.055 176.340 176.300 0.160 0.000 0.984 102 R CA -0.415 55.716 56.100 0.052 0.000 0.861 102 R CB 0.909 31.229 30.300 0.034 0.000 1.104 102 R HN 0.762 nan 8.270 nan 0.000 0.451 103 N N 0.707 119.575 118.700 0.281 0.000 2.571 103 N HA 0.070 4.810 4.740 0.000 0.000 0.298 103 N C -0.550 175.113 175.510 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 0.584 120.938 120.200 0.256 0.000 2.299 104 E HA 0.108 4.458 4.350 0.000 0.000 0.193 104 E C 0.521 177.116 176.600 -0.008 0.000 0.998 104 E CA 0.147 56.616 56.400 0.115 0.000 0.851 104 E CB 0.287 30.053 29.700 0.111 0.000 0.795 104 E HN 0.543 nan 8.360 nan 0.000 0.492 105 A N 1.521 124.289 122.820 -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 0.214 52.137 52.037 -0.190 0.000 0.780 105 A CB -0.108 18.716 19.000 -0.294 0.000 1.061 105 A HN 0.287 nan 8.150 nan 0.000 0.505 106 T N -0.077 114.446 114.554 -0.052 0.000 2.962 106 T HA -0.148 4.202 4.350 0.000 0.000 0.270 106 T C 1.055 175.744 174.700 -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 68.574 68.868 -0.021 0.000 0.883 106 T HN 0.749 nan 8.240 nan 0.000 0.493 107 D N 1.454 121.842 120.400 -0.021 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 0.002 0.000 0.986 107 D CA 0.871 54.865 54.000 -0.009 0.000 0.899 107 D CB -0.789 40.010 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 0.032 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 0.397 175.398 174.900 0.169 0.000 0.987 108 G CA 0.236 45.390 45.100 0.090 0.000 0.635 108 G HN 0.456 nan 8.290 nan 0.000 0.520 109 T N 1.892 116.530 114.554 0.140 0.000 2.902 109 T HA 0.475 4.825 4.350 0.000 0.000 0.301 109 T C 0.592 175.456 174.700 0.272 0.000 1.012 109 T CA 0.319 62.525 62.100 0.176 0.000 1.151 109 T CB 1.116 70.093 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 0.120 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 1.233 43.222 42.059 -0.116 0.000 1.209 110 L HN 0.478 nan 8.230 nan 0.000 0.423 111 K N 4.729 124.909 120.400 -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 -0.228 0.000 1.062 111 K CA -0.412 55.576 56.287 -0.499 0.000 0.916 111 K CB 0.536 32.374 32.500 -1.104 0.000 1.166 111 K HN 0.491 nan 8.250 nan 0.000 0.458 112 I N 3.443 123.918 120.570 -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 1.711 39.568 38.000 -0.238 0.000 1.366 112 I HN 0.514 nan 8.210 nan 0.000 0.466 113 Q N 5.470 125.078 119.800 -0.318 0.000 2.290 113 Q HA 0.617 4.957 4.340 0.000 0.000 0.259 113 Q C -1.531 174.188 176.000 -0.469 0.000 0.941 113 Q CA -0.453 54.988 55.803 -0.603 0.000 0.912 113 Q CB 2.286 30.615 28.738 -0.682 0.000 1.244 113 Q HN 0.583 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 0.266 4.386 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 33.867 31.823 -0.266 0.000 1.058 114 V HN 1.035 nan 8.190 nan 0.000 0.440 115 S N 3.546 119.023 115.700 -0.371 0.000 2.453 115 S HA 0.016 4.486 4.470 0.000 0.000 0.231 115 S C 0.575 174.931 174.600 -0.406 0.000 1.005 115 S CA 0.919 58.694 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 0.712 nan 8.310 nan 0.000 0.510 116 L N -0.463 120.616 121.223 -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 53.879 54.840 -0.229 0.000 0.804 116 L CB 0.042 41.892 42.059 -0.349 0.000 1.214 116 L HN 0.020 nan 8.230 nan 0.000 0.476 117 Q N 0.752 120.369 119.800 -0.304 0.000 2.309 117 Q HA 0.613 4.953 4.340 0.000 0.000 0.270 117 Q C -1.398 174.429 176.000 -0.289 0.000 1.023 117 Q CA -0.372 55.211 55.803 -0.368 0.000 0.758 117 Q CB 2.073 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 0.743 121.175 120.570 -0.231 0.000 2.396 118 I HA 0.433 4.603 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 0.154 61.362 61.300 -0.153 0.000 1.310 118 I CB 1.317 39.275 38.000 -0.070 0.000 1.404 118 I HN 0.877 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 0.444 nan 8.290 nan 0.000 0.529 120 I N 0.145 120.521 120.570 -0.324 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 60.221 61.300 -0.419 0.000 1.057 120 I CB 1.999 39.584 38.000 -0.693 0.000 1.240 120 I HN 0.004 nan 8.210 nan 0.000 0.423 121 K N 1.669 121.957 120.400 -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 56.062 56.287 -0.121 0.000 0.917 121 K CB 0.866 33.316 32.500 -0.084 0.000 1.072 121 K HN 0.773 nan 8.250 nan 0.000 0.477 122 T N -2.100 112.403 114.554 -0.085 0.000 2.833 122 T HA -0.163 4.187 4.350 0.000 0.000 0.269 122 T C 1.050 175.721 174.700 -0.048 0.000 1.054 122 T CA 1.638 63.694 62.100 -0.073 0.000 1.135 122 T CB -0.418 68.404 68.868 -0.076 0.000 0.869 122 T HN 0.706 nan 8.240 nan 0.000 0.466 123 D N 1.074 121.449 120.400 -0.041 0.000 2.336 123 D HA 0.061 4.701 4.640 0.000 0.000 0.229 123 D C 0.512 176.804 176.300 -0.014 0.000 1.061 123 D CA 0.224 54.210 54.000 -0.022 0.000 0.875 123 D CB -0.467 40.324 40.800 -0.017 0.000 0.904 123 D HN 0.437 nan 8.370 nan 0.000 0.525 124 D N -1.011 119.370 120.400 -0.031 0.000 2.653 124 D HA -0.196 4.444 4.640 0.000 0.000 0.184 124 D C -0.084 176.182 176.300 -0.057 0.000 0.993 124 D CA 1.312 55.296 54.000 -0.026 0.000 1.027 124 D CB -1.935 38.887 40.800 0.037 0.000 1.089 124 D HN 0.516 nan 8.370 nan 0.000 0.447 125 S N 0.830 116.511 115.700 -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 0.334 4.890 4.556 0.000 0.000 0.302 126 H C -0.673 174.666 175.328 0.018 0.000 1.069 126 H CA 0.056 56.101 56.048 -0.005 0.000 1.446 126 H CB 0.773 30.549 29.762 0.024 0.000 1.462 126 H HN 0.671 nan 8.280 nan 0.000 0.499 127 D N 4.936 125.376 120.400 0.066 0.000 2.478 127 D HA -0.041 4.599 4.640 0.000 0.000 0.240 127 D C 1.080 177.389 176.300 0.015 0.000 1.364 127 D CA -0.633 53.383 54.000 0.028 0.000 0.987 127 D CB 0.544 41.306 40.800 -0.063 0.000 1.328 127 D HN 0.673 nan 8.370 nan 0.000 0.584 128 W N 3.406 124.715 121.300 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 1.557 58.911 57.345 0.015 0.000 1.233 128 W CB -1.392 28.087 29.460 0.031 0.000 1.122 128 W HN 0.396 nan 8.180 nan 0.000 0.561 129 T N -1.458 112.662 114.554 -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 62.029 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 0.699 120.986 120.400 -0.190 0.000 2.185 130 K HA 0.731 5.051 4.320 0.000 0.000 0.240 130 K C -1.045 175.503 176.600 -0.088 0.000 0.983 130 K CA -0.938 55.281 56.287 -0.114 0.000 0.873 130 K CB 2.414 34.850 32.500 -0.108 0.000 1.118 130 K HN 0.250 nan 8.250 nan 0.000 0.441 131 L N 0.983 122.164 121.223 -0.070 0.000 2.455 131 L HA 0.480 4.820 4.340 0.000 0.000 0.264 131 L C -1.219 175.612 176.870 -0.065 0.000 0.968 131 L CA -0.697 54.087 54.840 -0.094 0.000 0.827 131 L CB 1.930 43.930 42.059 -0.098 0.000 1.317 131 L HN 0.652 nan 8.230 nan 0.000 0.407 132 R N 3.298 123.725 120.500 -0.122 0.000 2.437 132 R HA 0.625 4.965 4.340 0.000 0.000 0.310 132 R C -1.865 174.370 176.300 -0.108 0.000 0.955 132 R CA -0.631 55.404 56.100 -0.108 0.000 0.851 132 R CB 1.445 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 0.658 120.828 120.300 -0.215 0.000 2.576 133 Y HA 0.550 5.100 4.550 0.000 0.000 0.346 133 Y C -0.738 175.105 175.900 -0.095 0.000 1.018 133 Y CA -1.926 56.034 58.100 -0.233 0.000 1.050 133 Y CB 1.585 39.815 38.460 -0.383 0.000 1.280 133 Y HN 0.549 nan 8.280 nan 0.000 0.474 134 M N 3.820 123.384 119.600 -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 55.307 55.300 -0.076 0.000 1.191 134 M CB -0.196 32.424 32.600 0.034 0.000 1.633 134 M HN 0.732 nan 8.290 nan 0.000 0.458 135 D N 5.668 125.948 120.400 -0.200 0.000 2.494 135 D HA 0.125 4.765 4.640 0.000 0.000 0.217 135 D C -0.026 176.272 176.300 -0.003 0.000 1.153 135 D CA 0.257 54.224 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 1.649 120.375 118.700 0.042 0.000 3.348 136 N HA -0.427 4.313 4.740 0.000 0.000 0.192 136 N C 1.438 176.955 175.510 0.011 0.000 0.298 136 N CA 2.839 55.909 53.050 0.033 0.000 2.113 136 N CB -1.183 37.324 38.487 0.034 0.000 1.347 136 N HN 0.686 nan 8.380 nan 0.000 0.389 137 H N 0.118 119.186 119.070 -0.003 0.000 2.399 137 H HA 0.444 5.000 4.556 0.000 0.000 0.300 137 H C 1.351 176.668 175.328 -0.017 0.000 1.048 137 H CA 1.519 57.561 56.048 -0.010 0.000 1.370 137 H CB 0.241 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 0.006 119.584 119.600 -0.036 0.000 2.591 138 M HA 0.420 4.900 4.480 0.000 0.000 0.306 138 M C -2.967 173.268 176.300 -0.109 0.000 1.190 138 M CA -2.962 52.306 55.300 -0.054 0.000 0.889 138 M CB 2.141 34.712 32.600 -0.048 0.000 1.728 138 M HN 0.021 nan 8.290 nan 0.000 0.458 139 P HA 0.404 nan 4.420 nan 0.000 0.271 139 P C -1.296 175.835 177.300 -0.280 0.000 1.218 139 P CA -0.247 62.725 63.100 -0.213 0.000 0.780 139 P CB 0.615 32.234 31.700 -0.135 0.000 0.901 140 A N 1.766 124.278 122.820 -0.514 0.000 2.469 140 A HA 0.584 4.904 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 -0.585 51.195 52.037 -0.428 0.000 0.737 140 A CB 0.905 19.633 19.000 -0.453 0.000 1.312 140 A HN 0.381 nan 8.150 nan 0.000 0.414 141 D N 0.495 120.853 120.400 -0.070 0.000 2.255 141 D HA 0.634 5.274 4.640 0.000 0.000 0.249 141 D C 0.013 176.445 176.300 0.219 0.000 1.078 141 D CA 0.669 54.694 54.000 0.042 0.000 0.896 141 D CB 1.777 42.578 40.800 0.001 0.000 1.194 141 D HN 0.808 nan 8.370 nan 0.000 0.429 142 A N 1.733 124.682 122.820 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 0.837 121.086 120.200 0.082 0.000 2.331 143 E HA 0.162 4.512 4.350 0.000 0.000 0.272 143 E C 0.648 177.267 176.600 0.031 0.000 1.036 143 E CA -0.508 55.907 56.400 0.026 0.000 0.864 143 E CB 1.329 31.039 29.700 0.018 0.000 1.035 143 E HN 0.657 nan 8.360 nan 0.000 0.408 144 R N 2.339 122.832 120.500 -0.012 0.000 2.148 144 R HA -0.060 4.280 4.340 0.000 0.000 0.223 144 R C 1.563 177.893 176.300 0.050 0.000 1.088 144 R CA 1.184 57.292 56.100 0.013 0.000 0.985 144 R CB -0.058 30.245 30.300 0.006 0.000 0.880 144 R HN 0.529 nan 8.270 nan 0.000 0.451 145 A N 0.048 122.890 122.820 0.037 0.000 1.972 145 A HA -0.063 4.257 4.320 0.000 0.000 0.219 145 A C 2.160 179.796 177.584 0.086 0.000 1.169 145 A CA 1.589 53.661 52.037 0.058 0.000 0.635 145 A CB -0.752 18.267 19.000 0.031 0.000 0.810 145 A HN 0.492 nan 8.150 nan 0.000 0.446 146 G N -1.072 107.787 108.800 0.099 0.000 2.650 146 G HA2 0.244 4.204 3.960 0.000 0.000 0.214 146 G HA3 0.244 4.204 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 0.238 45.426 45.100 0.148 0.000 0.789 146 G HN 0.455 nan 8.290 nan 0.000 0.536 147 L N 1.641 122.972 121.223 0.179 0.000 2.410 147 L HA 0.553 4.893 4.340 0.000 0.000 0.273 147 L C -0.547 176.435 176.870 0.187 0.000 1.152 147 L CA -0.634 54.283 54.840 0.130 0.000 0.855 147 L CB 0.226 42.308 42.059 0.039 0.000 1.129 147 L HN 0.175 nan 8.230 nan 0.000 0.463 148 F N 3.669 123.640 119.950 0.035 0.000 2.588 148 F HA 0.837 5.364 4.527 0.000 0.000 0.310 148 F C -1.418 174.380 175.800 -0.003 0.000 1.082 148 F CA -1.158 56.849 58.000 0.011 0.000 0.929 148 F CB 1.302 40.305 39.000 0.006 0.000 1.254 148 F HN 0.130 nan 8.300 nan 0.000 0.455 149 V N 2.992 122.986 119.914 0.134 0.000 2.588 149 V HA 0.775 4.895 4.120 0.000 0.000 0.304 149 V C -0.786 175.376 176.094 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 1.343 121.905 120.500 0.103 0.000 2.643 150 R HA 0.771 5.111 4.340 0.000 0.000 0.269 150 R C -0.138 176.200 176.300 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 -1.576 113.011 114.554 0.056 0.000 3.166 151 T HA 0.096 4.446 4.350 0.000 0.000 0.182 151 T C 1.528 176.267 174.700 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 1.112 116.846 115.700 0.058 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 -0.238 62.984 63.200 0.036 0.000 0.785 152 S HN 1.071 nan 8.310 nan 0.000 0.517 153 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 -1.952 50.102 52.037 0.028 0.000 0.695 153 A CB 0.291 19.305 19.000 0.024 0.000 1.290 153 A HN 0.146 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 0.026 0.000 0.876 155 c N 1.507 120.132 118.600 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 0.718 43.222 42.510 -0.009 0.000 2.334 155 c HN 0.468 nan 8.230 nan 0.000 0.559 156 T N 2.517 117.077 114.554 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 0.133 62.238 62.100 0.010 0.000 0.956 156 T CB -0.092 68.784 68.868 0.013 0.000 0.936 156 T HN 0.360 nan 8.240 nan 0.000 0.463 157 I N 3.770 124.336 120.570 -0.006 0.000 2.452 157 I HA 0.129 4.299 4.170 0.000 0.000 0.287 157 I C 1.793 177.886 176.117 -0.041 0.000 1.079 157 I CA -0.217 61.064 61.300 -0.031 0.000 1.387 157 I CB 0.959 38.950 38.000 -0.016 0.000 1.404 157 I HN 0.705 nan 8.210 nan 0.000 0.522 158 T N 1.159 115.664 114.554 -0.082 0.000 3.044 158 T HA 0.365 4.715 4.350 0.000 0.000 0.250 158 T C 0.662 175.280 174.700 -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 69.203 68.868 -0.074 0.000 0.962 158 T HN 0.767 nan 8.240 nan 0.000 0.506 159 G N 0.825 109.493 108.800 -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 -1.205 173.531 174.900 -0.275 0.000 1.501 159 G CA -0.414 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 -1.277 113.332 114.554 0.091 0.000 2.971 160 T HA 0.743 5.093 4.350 0.000 0.000 0.304 160 T C -0.776 174.179 174.700 0.424 0.000 1.038 160 T CA -0.781 61.460 62.100 0.234 0.000 1.007 160 T CB 2.071 71.006 68.868 0.111 0.000 1.055 160 T HN 1.191 nan 8.240 nan 0.000 0.451 161 M N 2.685 122.546 119.600 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 0.881 33.516 32.600 0.059 0.000 2.126 161 M HN 1.572 nan 8.290 nan 0.000 0.472 162 G N 3.355 112.149 108.800 -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 0.498 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 0.352 119.443 119.070 0.034 0.000 2.556 163 H HA 0.237 4.793 4.556 0.000 0.000 0.268 163 H C 0.629 175.623 175.328 -0.557 0.000 0.996 163 H CA 0.940 56.794 56.048 -0.322 0.000 1.157 163 H CB -0.111 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 -0.815 57.263 58.000 0.130 0.000 1.013 164 F CB 1.578 40.716 39.000 0.231 0.000 1.136 164 F HN -0.248 nan 8.300 nan 0.000 0.470 165 I N 3.803 124.449 120.570 0.127 0.000 2.545 165 I HA 0.369 4.539 4.170 0.000 0.000 0.292 165 I C -1.090 174.920 176.117 -0.178 0.000 1.040 165 I CA -0.522 60.746 61.300 -0.053 0.000 1.068 165 I CB 2.053 39.994 38.000 -0.098 0.000 1.251 165 I HN 0.350 nan 8.210 nan 0.000 0.424 166 L N 5.603 126.631 121.223 -0.324 0.000 2.296 166 L HA 0.872 5.212 4.340 0.000 0.000 0.286 166 L C -0.186 176.571 176.870 -0.187 0.000 1.023 166 L CA -0.476 54.175 54.840 -0.315 0.000 0.812 166 L CB 1.600 43.371 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 -0.954 176.599 177.584 -0.052 0.000 1.059 167 A CA -0.748 51.235 52.037 -0.089 0.000 0.698 167 A CB 1.722 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 0.893 121.378 120.500 -0.024 0.000 2.239 168 R HA 0.482 4.822 4.340 0.000 0.000 0.332 168 R C -1.290 175.018 176.300 0.012 0.000 0.988 168 R CA -0.176 55.933 56.100 0.014 0.000 0.859 168 R CB 0.985 31.299 30.300 0.022 0.000 1.148 168 R HN 0.711 nan 8.270 nan 0.000 0.482 169 c N 4.589 123.200 118.600 0.019 0.000 2.435 169 c HA 0.548 5.118 4.570 0.000 0.000 0.333 169 c C -1.673 172.518 174.090 0.168 0.000 1.202 169 c CA -1.572 54.762 56.329 0.009 0.000 1.830 169 c CB 1.634 44.012 42.510 -0.221 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 -0.899 176.497 177.300 0.160 0.000 1.271 170 P CA -0.501 62.664 63.100 0.107 0.000 0.795 170 P CB 0.510 32.245 31.700 0.058 0.000 1.101 171 K N -0.130 120.294 120.400 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 -0.028 0.000 1.029 171 K CB -0.496 31.949 32.500 -0.092 0.000 0.902 171 K HN 0.765 nan 8.250 nan 0.000 0.481 172 G N 2.331 111.133 108.800 0.003 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 -0.001 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 -0.775 119.458 120.200 0.055 0.000 2.539 173 E HA 0.164 4.514 4.350 0.000 0.000 0.215 173 E C 0.697 177.368 176.600 0.118 0.000 0.965 173 E CA 0.660 57.110 56.400 0.084 0.000 1.019 173 E CB 1.404 31.156 29.700 0.086 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 0.157 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 1.110 122.430 121.223 0.161 0.000 2.406 175 L HA 0.673 5.013 4.340 0.000 0.000 0.272 175 L C -0.992 175.901 176.870 0.038 0.000 0.980 175 L CA -0.196 54.690 54.840 0.076 0.000 0.831 175 L CB 2.098 44.148 42.059 -0.015 0.000 1.253 175 L HN 0.969 nan 8.230 nan 0.000 0.406 176 T N 3.767 118.335 114.554 0.025 0.000 2.807 176 T HA 0.629 4.979 4.350 0.000 0.000 0.279 176 T C -0.854 173.804 174.700 -0.069 0.000 0.993 176 T CA -0.436 61.675 62.100 0.017 0.000 0.970 176 T CB 1.848 70.774 68.868 0.097 0.000 0.950 176 T HN 0.238 nan 8.240 nan 0.000 0.441 177 V N 2.503 122.319 119.914 -0.164 0.000 2.483 177 V HA 0.873 4.993 4.120 0.000 0.000 0.297 177 V C 0.408 176.236 176.094 -0.444 0.000 1.027 177 V CA -0.452 61.668 62.300 -0.300 0.000 0.855 177 V CB 1.713 33.396 31.823 -0.233 0.000 0.995 177 V HN 1.088 nan 8.190 nan 0.000 0.424 178 G N 3.157 111.385 108.800 -0.953 0.000 2.766 178 G HA2 0.930 4.890 3.960 0.000 0.000 0.288 178 G HA3 0.930 4.890 3.960 0.000 0.000 0.288 178 G C -1.440 173.112 174.900 -0.579 0.000 1.408 178 G CA -0.606 43.912 45.100 -0.970 0.000 0.852 178 G HN 0.937 nan 8.290 nan 0.000 0.487 179 F N -2.166 117.600 119.950 -0.306 0.000 2.877 179 F HA 0.812 5.339 4.527 0.000 0.000 0.319 179 F C -1.045 174.773 175.800 0.030 0.000 1.174 179 F CA -1.101 56.854 58.000 -0.076 0.000 0.903 179 F CB 1.439 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 1.473 115.947 114.554 -0.133 0.000 2.841 180 T HA 0.295 4.645 4.350 0.000 0.000 0.283 180 T C -0.488 174.121 174.700 -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 70.575 68.868 -0.041 0.000 0.979 180 T HN 0.556 nan 8.240 nan 0.000 0.446 181 D N 1.711 121.978 120.400 -0.222 0.000 1.821 181 D HA 0.080 4.720 4.640 0.000 0.000 0.307 181 D C 1.236 177.607 176.300 0.119 0.000 1.054 181 D CA 0.572 54.546 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 0.122 0.000 3.084 182 S HA 0.086 4.556 4.470 0.000 0.000 0.262 182 S C 1.087 175.720 174.600 0.055 0.000 1.081 182 S CA -0.355 57.905 58.200 0.100 0.000 0.855 182 S CB 0.974 64.249 63.200 0.125 0.000 0.857 182 S HN 0.192 nan 8.310 nan 0.000 0.449 183 R N 2.123 122.655 120.500 0.053 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 -0.123 55.993 56.100 0.027 0.000 1.181 183 R CB -0.148 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 0.735 121.126 120.400 -0.016 0.000 3.004 184 K HA -0.266 4.054 4.320 0.000 0.000 0.165 184 K C -0.209 176.327 176.600 -0.106 0.000 0.948 184 K CA 1.966 58.221 56.287 -0.053 0.000 0.428 184 K CB -0.895 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 0.448 120.935 120.570 -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 -0.434 0.000 1.671 185 I CA 0.944 62.094 61.300 -0.250 0.000 2.292 185 I CB -2.143 35.737 38.000 -0.200 0.000 3.366 185 I HN 0.420 nan 8.210 nan 0.000 0.240 186 S N 6.857 122.335 115.700 -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 0.489 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 1.934 120.770 119.070 -0.390 0.000 2.539 187 H HA 0.468 5.024 4.556 0.000 0.000 0.332 187 H C -0.200 175.039 175.328 -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 31.041 29.762 -0.393 0.000 1.446 187 H HN 0.659 nan 8.280 nan 0.000 0.496 188 S N 1.826 117.554 115.700 0.046 0.000 2.599 188 S HA 0.485 4.955 4.470 0.000 0.000 0.287 188 S C -0.559 174.061 174.600 0.033 0.000 1.105 188 S CA -0.830 57.379 58.200 0.016 0.000 0.899 188 S CB 2.100 65.360 63.200 0.101 0.000 1.100 188 S HN 0.639 nan 8.310 nan 0.000 0.482 189 c N 2.579 121.182 118.600 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 56.367 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 5.723 120.333 114.554 0.093 0.000 2.771 190 T HA 0.481 4.831 4.350 0.000 0.000 0.281 190 T C -0.659 174.122 174.700 0.135 0.000 0.982 190 T CA -0.026 62.136 62.100 0.103 0.000 0.978 190 T CB 0.403 69.308 68.868 0.061 0.000 0.930 190 T HN 0.735 nan 8.240 nan 0.000 0.447 191 H N 3.237 122.309 119.070 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 0.005 0.000 1.597 191 H HN 0.340 nan 8.280 nan 0.000 0.524 192 P HA 0.070 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 0.204 63.404 63.100 0.166 0.000 0.769 192 P CB -0.081 31.674 31.700 0.093 0.000 0.840 193 F N 3.565 123.577 119.950 0.104 0.000 2.617 193 F HA 0.281 4.808 4.527 0.000 0.000 0.325 193 F C -0.604 175.280 175.800 0.139 0.000 1.179 193 F CA -1.083 56.986 58.000 0.115 0.000 0.965 193 F CB 1.289 40.340 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 -0.471 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 0.430 56.247 56.048 -0.385 0.000 1.479 194 H CB 0.046 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 -0.714 0.000 2.638 195 H HA 0.299 4.855 4.556 0.000 0.000 0.317 195 H C -1.234 173.827 175.328 -0.445 0.000 1.006 195 H CA -0.728 55.043 56.048 -0.462 0.000 1.222 195 H CB 0.635 30.375 29.762 -0.036 0.000 1.419 195 H HN 0.673 nan 8.280 nan 0.000 0.489 196 D N 6.758 126.694 120.400 -0.773 0.000 2.584 196 D HA 0.151 4.791 4.640 0.000 0.000 0.238 196 D C -2.706 173.320 176.300 -0.457 0.000 1.302 196 D CA -1.284 52.378 54.000 -0.564 0.000 0.884 196 D CB 1.026 41.578 40.800 -0.413 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 -2.260 174.920 177.300 -0.199 0.000 1.204 197 P CA -0.827 62.095 63.100 -0.297 0.000 0.768 197 P CB -0.002 31.557 31.700 -0.236 0.000 0.842 198 P HA 0.042 nan 4.420 nan 0.000 0.272 198 P C -0.168 177.074 177.300 -0.096 0.000 1.223 198 P CA -0.283 62.762 63.100 -0.093 0.000 0.784 198 P CB 0.587 32.262 31.700 -0.041 0.000 0.923 199 V N 3.539 123.404 119.914 -0.082 0.000 2.585 199 V HA 0.039 4.159 4.120 0.000 0.000 0.296 199 V C 0.238 176.339 176.094 0.012 0.000 1.035 199 V CA -0.228 62.034 62.300 -0.063 0.000 1.084 199 V CB -0.296 31.513 31.823 -0.023 0.000 0.953 199 V HN 0.287 nan 8.190 nan 0.000 0.483 200 I N 7.902 128.475 120.570 0.006 0.000 2.301 200 I HA 0.583 4.753 4.170 0.000 0.000 0.292 200 I C 0.887 177.089 176.117 0.141 0.000 1.046 200 I CA 1.407 62.745 61.300 0.064 0.000 1.282 200 I CB 0.022 38.056 38.000 0.057 0.000 1.409 200 I HN 1.031 nan 8.210 nan 0.000 0.484 201 G N 7.818 116.685 108.800 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 0.385 175.364 174.900 0.132 0.000 1.201 201 G CA -0.452 44.713 45.100 0.107 0.000 0.962 201 G HN 0.555 nan 8.290 nan 0.000 0.586 202 R N 0.719 121.287 120.500 0.113 0.000 2.600 202 R HA 0.357 4.697 4.340 0.000 0.000 0.392 202 R C -0.259 176.122 176.300 0.136 0.000 1.032 202 R CA 0.052 56.168 56.100 0.026 0.000 1.139 202 R CB 1.002 31.212 30.300 -0.150 0.000 1.400 202 R HN 0.492 nan 8.270 nan 0.000 0.566 203 E N 0.906 121.343 120.200 0.394 0.000 2.263 203 E HA 0.221 4.571 4.350 0.000 0.000 0.268 203 E C -1.143 175.732 176.600 0.458 0.000 0.884 203 E CA -0.604 56.099 56.400 0.505 0.000 0.766 203 E CB 2.153 32.053 29.700 0.334 0.000 1.196 203 E HN -0.116 nan 8.360 nan 0.000 0.416 204 K N 3.749 124.316 120.400 0.279 0.000 2.150 204 K HA 0.197 4.517 4.320 0.000 0.000 0.261 204 K C -0.578 175.967 176.600 -0.092 0.000 1.127 204 K CA -0.229 55.995 56.287 -0.105 0.000 0.989 204 K CB -0.225 32.039 32.500 -0.393 0.000 1.475 204 K HN 0.289 nan 8.250 nan 0.000 0.391 205 F N -1.609 118.227 119.950 -0.191 0.000 2.450 205 F HA 0.419 4.946 4.527 0.000 0.000 0.328 205 F C 0.950 176.578 175.800 -0.286 0.000 1.068 205 F CA -0.722 57.138 58.000 -0.235 0.000 1.007 205 F CB 0.639 39.513 39.000 -0.210 0.000 1.251 205 F HN 0.266 nan 8.300 nan 0.000 0.492 206 H N -0.351 118.760 119.070 0.068 0.000 2.355 206 H HA 0.201 4.757 4.556 0.000 0.000 0.312 206 H C 0.562 175.928 175.328 0.063 0.000 1.051 206 H CA 1.161 57.209 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 1.768 117.647 115.700 0.299 0.000 2.565 207 S HA 0.348 4.818 4.470 0.000 0.000 0.290 207 S C -0.078 174.703 174.600 0.302 0.000 1.150 207 S CA -1.209 57.125 58.200 0.223 0.000 1.058 207 S CB 1.744 65.024 63.200 0.134 0.000 1.032 207 S HN 0.441 nan 8.310 nan 0.000 0.510 208 R N 1.499 122.137 120.500 0.229 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 0.044 0.000 1.064 208 R CA -1.095 55.125 56.100 0.199 0.000 1.000 208 R CB -0.799 29.598 30.300 0.163 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 -0.268 177.007 177.300 -0.041 0.000 1.264 209 P CA -0.703 62.348 63.100 -0.082 0.000 0.824 209 P CB 1.276 32.864 31.700 -0.186 0.000 1.092 210 Q N -0.832 118.965 119.800 -0.004 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 0.051 0.000 0.971 210 Q CA 1.132 56.950 55.803 0.025 0.000 0.833 210 Q CB 0.030 28.791 28.738 0.038 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 -0.043 0.000 2.492 211 H HA 0.559 5.115 4.556 0.000 0.000 0.345 211 H C -0.677 174.610 175.328 -0.069 0.000 1.136 211 H CA 0.243 56.265 56.048 -0.044 0.000 1.202 211 H CB 1.570 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 3.143 111.488 108.800 -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 -1.562 173.124 174.900 -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 0.741 120.996 120.400 -0.241 0.000 2.379 213 K HA 0.201 4.521 4.320 0.000 0.000 0.284 213 K C -0.194 176.353 176.600 -0.089 0.000 1.044 213 K CA 0.080 56.290 56.287 -0.128 0.000 0.974 213 K CB 0.344 32.785 32.500 -0.099 0.000 0.962 213 K HN 0.441 nan 8.250 nan 0.000 0.474 214 E N 4.854 125.022 120.200 -0.054 0.000 2.129 214 E HA 0.114 4.464 4.350 0.000 0.000 0.283 214 E C -0.664 175.923 176.600 -0.022 0.000 1.080 214 E CA -0.127 56.254 56.400 -0.032 0.000 0.867 214 E CB 0.681 30.370 29.700 -0.018 0.000 1.056 214 E HN 0.383 nan 8.360 nan 0.000 0.404 215 L N 5.637 126.852 121.223 -0.014 0.000 2.346 215 L HA 0.427 4.767 4.340 0.000 0.000 0.274 215 L C -2.151 174.718 176.870 -0.002 0.000 1.007 215 L CA -2.440 52.397 54.840 -0.005 0.000 0.818 215 L CB 1.873 43.935 42.059 0.004 0.000 1.284 215 L HN 0.328 nan 8.230 nan 0.000 0.424 216 P HA 0.108 nan 4.420 nan 0.000 0.271 216 P C -1.001 176.294 177.300 -0.007 0.000 1.226 216 P CA -0.313 62.782 63.100 -0.007 0.000 0.765 216 P CB 0.682 32.376 31.700 -0.010 0.000 0.835 217 c N 1.082 119.675 118.600 -0.012 0.000 3.241 217 c HA 0.846 5.416 4.570 0.000 0.000 0.312 217 c C -0.136 173.930 174.090 -0.039 0.000 1.350 217 c CA -0.768 55.549 56.329 -0.019 0.000 1.415 217 c CB 1.520 44.026 42.510 -0.005 0.000 1.770 217 c HN 0.616 nan 8.230 nan 0.000 0.466 218 S N 0.896 116.558 115.700 -0.063 0.000 2.537 218 S HA 0.864 5.334 4.470 0.000 0.000 0.301 218 S C -0.588 173.917 174.600 -0.158 0.000 1.092 218 S CA -0.301 57.832 58.200 -0.111 0.000 1.048 218 S CB 1.704 64.824 63.200 -0.133 0.000 1.053 218 S HN 1.375 nan 8.310 nan 0.000 0.501 219 T N 0.531 114.963 114.554 -0.204 0.000 2.816 219 T HA 0.548 4.898 4.350 0.000 0.000 0.299 219 T C -2.084 172.440 174.700 -0.293 0.000 1.230 219 T CA -0.555 61.412 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 2.132 122.443 120.300 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 57.195 58.100 0.040 0.000 1.161 220 Y CB 0.582 39.064 38.460 0.035 0.000 1.155 220 Y HN 0.443 nan 8.280 nan 0.000 0.503 221 V N 1.719 121.749 119.914 0.194 0.000 2.694 221 V HA -0.042 4.078 4.120 0.000 0.000 0.306 221 V C 0.989 177.233 176.094 0.250 0.000 1.054 221 V CA -0.565 61.829 62.300 0.156 0.000 1.161 221 V CB 0.929 32.810 31.823 0.097 0.000 0.916 221 V HN 0.798 nan 8.190 nan 0.000 0.490 222 Q N 2.517 122.417 119.800 0.167 0.000 2.291 222 Q HA -0.048 4.292 4.340 0.000 0.000 0.206 222 Q C 1.399 177.569 176.000 0.284 0.000 0.976 222 Q CA 1.138 57.049 55.803 0.179 0.000 0.875 222 Q CB -0.373 28.408 28.738 0.072 0.000 0.927 222 Q HN 1.097 nan 8.270 nan 0.000 0.450 223 S N 0.134 115.949 115.700 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 -0.010 58.250 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 2.781 117.333 114.554 -0.004 0.000 2.777 224 T HA 0.082 4.432 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 1.127 63.175 62.100 -0.087 0.000 1.141 224 T CB -0.744 68.112 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 0.438 4.758 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 0.298 52.279 52.037 -0.092 0.000 0.755 225 A CB -0.182 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 2.848 125.598 122.820 -0.117 0.000 2.360 226 A HA 0.597 4.917 4.320 0.000 0.000 0.309 226 A C 0.790 178.231 177.584 -0.240 0.000 1.311 226 A CA 0.214 52.167 52.037 -0.139 0.000 0.805 226 A CB 0.329 19.299 19.000 -0.051 0.000 1.144 226 A HN 1.481 nan 8.150 nan 0.000 0.486 227 T N -2.176 112.148 114.554 -0.384 0.000 3.010 227 T HA 0.062 4.412 4.350 0.000 0.000 0.253 227 T C 1.378 175.637 174.700 -0.735 0.000 0.939 227 T CA 1.053 62.803 62.100 -0.584 0.000 0.910 227 T CB -0.149 68.560 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 0.698 175.384 174.700 -0.023 0.000 0.971 228 T CA -0.178 61.814 62.100 -0.180 0.000 1.292 228 T CB -0.388 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 2.118 122.311 120.200 -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 56.355 56.400 0.036 0.000 0.917 229 E CB 0.466 30.149 29.700 -0.028 0.000 0.965 229 E HN 0.732 nan 8.360 nan 0.000 0.433 230 E N 1.329 121.578 120.200 0.081 0.000 2.433 230 E HA 0.596 4.946 4.350 0.000 0.000 0.278 230 E C -0.919 175.712 176.600 0.050 0.000 0.976 230 E CA -0.842 55.595 56.400 0.061 0.000 0.793 230 E CB 1.254 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 -2.387 118.216 120.570 0.057 0.000 2.828 231 I HA 0.561 4.731 4.170 0.000 0.000 0.302 231 I C -0.713 175.425 176.117 0.035 0.000 1.101 231 I CA -1.127 60.251 61.300 0.129 0.000 1.031 231 I CB 2.327 40.475 38.000 0.247 0.000 1.231 231 I HN 0.451 nan 8.210 nan 0.000 0.427 232 E N 3.253 123.467 120.200 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 -0.664 55.647 56.400 -0.149 0.000 0.843 232 E CB 2.235 31.845 29.700 -0.149 0.000 1.062 232 E HN 0.565 nan 8.360 nan 0.000 0.401 233 V N 0.563 120.202 119.914 -0.458 0.000 2.962 233 V HA 0.737 4.857 4.120 0.000 0.000 0.313 233 V C -0.882 174.774 176.094 -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 0.903 nan 8.190 nan 0.000 0.430 234 H N 0.820 119.607 119.070 -0.472 0.000 2.981 234 H HA 0.685 5.241 4.556 0.000 0.000 0.327 234 H C -0.829 174.554 175.328 0.092 0.000 1.342 234 H CA -1.275 54.651 56.048 -0.203 0.000 1.123 234 H CB 1.026 30.709 29.762 -0.133 0.000 1.851 234 H HN 0.740 nan 8.280 nan 0.000 0.531 235 M N 1.895 121.785 119.600 0.483 0.000 2.249 235 M HA 0.192 4.672 4.480 0.000 0.000 0.340 235 M C -2.090 174.407 176.300 0.329 0.000 1.166 235 M CA -1.033 54.502 55.300 0.391 0.000 1.115 235 M CB 0.131 32.914 32.600 0.306 0.000 1.606 235 M HN 0.515 nan 8.290 nan 0.000 0.448 236 P HA 0.106 nan 4.420 nan 0.000 0.280 236 P C -2.342 175.024 177.300 0.109 0.000 1.278 236 P CA -0.556 62.627 63.100 0.139 0.000 0.787 236 P CB -0.064 31.693 31.700 0.095 0.000 1.163 237 P HA 0.251 nan 4.420 nan 0.000 0.219 237 P C -1.128 176.197 177.300 0.041 0.000 1.149 237 P CA 0.532 63.662 63.100 0.050 0.000 0.755 237 P CB 0.494 32.223 31.700 0.048 0.000 1.201 238 D N -1.585 118.843 120.400 0.047 0.000 2.300 238 D HA 0.130 4.770 4.640 0.000 0.000 0.218 238 D C -1.317 175.005 176.300 0.036 0.000 1.326 238 D CA -0.264 53.760 54.000 0.040 0.000 0.942 238 D CB -0.151 40.683 40.800 0.056 0.000 1.495 238 D HN -0.159 nan 8.370 nan 0.000 0.545 239 T N 3.713 118.279 114.554 0.020 0.000 2.751 239 T HA 0.171 4.521 4.350 0.000 0.000 0.279 239 T C -2.105 172.569 174.700 -0.042 0.000 0.941 239 T CA -0.695 61.401 62.100 -0.005 0.000 1.192 239 T CB 0.005 68.876 68.868 0.006 0.000 0.883 239 T HN 0.161 nan 8.240 nan 0.000 0.534 240 P HA 0.271 nan 4.420 nan 0.000 0.271 240 P C -0.655 176.577 177.300 -0.113 0.000 1.216 240 P CA -0.099 62.929 63.100 -0.120 0.000 0.771 240 P CB 0.671 32.325 31.700 -0.076 0.000 0.864 241 D N 2.229 122.553 120.400 -0.128 0.000 2.478 241 D HA 0.154 4.794 4.640 0.000 0.000 0.240 241 D C 0.796 177.041 176.300 -0.091 0.000 1.364 241 D CA -0.500 53.448 54.000 -0.086 0.000 0.987 241 D CB 1.029 41.793 40.800 -0.061 0.000 1.328 241 D HN 0.063 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 -0.006 4.334 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 1.261 57.328 56.100 -0.056 0.000 1.001 242 R CB 0.031 30.312 30.300 -0.032 0.000 0.896 242 R HN 0.533 nan 8.270 nan 0.000 0.464 243 T N -1.296 113.236 114.554 -0.037 0.000 3.035 243 T HA -0.003 4.347 4.350 0.000 0.000 0.268 243 T C 1.878 176.556 174.700 -0.036 0.000 1.109 243 T CA 0.545 62.628 62.100 -0.030 0.000 1.119 243 T CB -0.131 68.724 68.868 -0.022 0.000 0.900 243 T HN 0.123 nan 8.240 nan 0.000 0.503 244 L N 0.334 121.530 121.223 -0.046 0.000 2.201 244 L HA 0.196 4.536 4.340 0.000 0.000 0.212 244 L C 1.334 178.168 176.870 -0.060 0.000 1.105 244 L CA 0.640 55.449 54.840 -0.052 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 -1.034 118.532 119.600 -0.056 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 -0.041 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 1.237 116.913 115.700 -0.041 0.000 2.618 246 S HA 0.493 4.963 4.470 0.000 0.000 0.277 246 S C -1.212 173.371 174.600 -0.029 0.000 1.138 246 S CA -1.013 57.169 58.200 -0.031 0.000 0.844 246 S CB 2.084 65.267 63.200 -0.029 0.000 1.127 246 S HN 0.790 nan 8.310 nan 0.000 0.474 247 Q N 1.125 120.913 119.800 -0.021 0.000 2.322 247 Q HA 0.364 4.704 4.340 0.000 0.000 0.256 247 Q C -0.760 175.229 176.000 -0.017 0.000 0.960 247 Q CA -0.114 55.678 55.803 -0.017 0.000 0.934 247 Q CB 0.905 29.636 28.738 -0.011 0.000 1.200 247 Q HN 0.683 nan 8.270 nan 0.000 0.435 248 Q N 1.217 121.005 119.800 -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 55.394 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 2.470 249 S HA 0.173 4.643 4.470 0.000 0.000 0.222 249 S C 1.112 175.707 174.600 -0.008 0.000 1.024 249 S CA 0.578 58.773 58.200 -0.009 0.000 0.931 249 S CB 0.561 63.757 63.200 -0.007 0.000 0.791 249 S HN 0.793 nan 8.310 nan 0.000 0.513 250 G N 1.486 110.282 108.800 -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 0.159 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 -0.820 174.679 175.510 -0.017 0.000 1.305 251 N CA -0.525 52.519 53.050 -0.010 0.000 0.827 251 N CB 1.833 40.313 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 -0.024 0.000 2.394 252 V HA 0.345 4.465 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 0.887 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 5.347 125.706 120.400 -0.068 0.000 2.307 253 K HA 0.631 4.951 4.320 0.000 0.000 0.263 253 K C -1.150 175.386 176.600 -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 3.847 124.323 120.570 -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 -0.177 0.000 1.197 254 I CB 1.776 39.581 38.000 -0.325 0.000 1.358 254 I HN 0.605 nan 8.210 nan 0.000 0.467 255 T N 5.294 119.795 114.554 -0.088 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 -0.380 61.682 62.100 -0.062 0.000 0.961 255 T CB 0.955 69.794 68.868 -0.047 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 -0.025 0.000 1.059 256 V CA 1.673 63.955 62.300 -0.031 0.000 1.051 256 V CB -0.890 30.920 31.823 -0.021 0.000 0.658 256 V HN 1.074 nan 8.190 nan 0.000 0.455 257 N N -0.160 118.526 118.700 -0.024 0.000 2.725 257 N HA -0.200 4.540 4.740 0.000 0.000 0.251 257 N C 0.822 176.323 175.510 -0.016 0.000 1.031 257 N CA 1.180 54.218 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 -0.691 108.101 108.800 -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 0.008 174.901 174.900 -0.012 0.000 1.025 258 G CA 1.050 46.144 45.100 -0.011 0.000 0.769 258 G HN 0.626 nan 8.290 nan 0.000 0.507 259 Q N -1.120 118.671 119.800 -0.014 0.000 2.495 259 Q HA 0.678 5.018 4.340 0.000 0.000 0.283 259 Q C -0.512 175.477 176.000 -0.019 0.000 1.097 259 Q CA -0.714 55.079 55.803 -0.016 0.000 0.836 259 Q CB 1.522 30.249 28.738 -0.018 0.000 1.426 259 Q HN 0.167 nan 8.270 nan 0.000 0.459 260 T N 1.014 115.548 114.554 -0.033 0.000 2.743 260 T HA 0.433 4.783 4.350 0.000 0.000 0.292 260 T C -0.752 173.921 174.700 -0.046 0.000 0.972 260 T CA -0.430 61.636 62.100 -0.056 0.000 0.967 260 T CB 0.516 69.314 68.868 -0.118 0.000 0.926 260 T HN 0.184 nan 8.240 nan 0.000 0.459 261 V N 4.254 124.163 119.914 -0.007 0.000 2.448 261 V HA 0.469 4.589 4.120 0.000 0.000 0.295 261 V C 0.283 176.423 176.094 0.077 0.000 1.025 261 V CA -1.002 61.314 62.300 0.027 0.000 0.859 261 V CB 1.737 33.580 31.823 0.034 0.000 0.988 261 V HN 0.707 nan 8.190 nan 0.000 0.431 262 R N 4.263 124.793 120.500 0.049 0.000 2.202 262 R HA 0.477 4.817 4.340 0.000 0.000 0.334 262 R C -1.322 175.054 176.300 0.127 0.000 1.036 262 R CA -0.402 55.724 56.100 0.043 0.000 0.878 262 R CB 0.716 31.023 30.300 0.013 0.000 1.067 262 R HN 0.783 nan 8.270 nan 0.000 0.457 263 Y N 0.978 121.292 120.300 0.023 0.000 2.485 263 Y HA 0.605 5.155 4.550 0.000 0.000 0.345 263 Y C -1.332 174.604 175.900 0.060 0.000 0.998 263 Y CA -1.182 56.941 58.100 0.038 0.000 1.059 263 Y CB 1.637 40.102 38.460 0.008 0.000 1.234 263 Y HN 0.295 nan 8.280 nan 0.000 0.461 264 K N 3.828 124.350 120.400 0.204 0.000 2.565 264 K HA 0.631 4.951 4.320 0.000 0.000 0.249 264 K C -1.894 174.806 176.600 0.167 0.000 0.958 264 K CA -0.512 55.840 56.287 0.110 0.000 0.806 264 K CB 1.922 34.458 32.500 0.060 0.000 1.194 264 K HN 0.863 nan 8.250 nan 0.000 0.434 265 c N 1.590 120.275 118.600 0.142 0.000 2.507 265 c HA 0.295 4.865 4.570 0.000 0.000 0.319 265 c C 0.818 174.950 174.090 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 43.488 42.510 0.137 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 0.054 0.000 2.878 266 N HA 0.256 4.996 4.740 0.000 0.000 0.282 266 N C -0.811 174.718 175.510 0.031 0.000 1.284 266 N CA 0.214 53.285 53.050 0.035 0.000 1.053 266 N CB -0.258 38.246 38.487 0.029 0.000 1.382 266 N HN 0.673 nan 8.380 nan 0.000 0.529 267 c N -1.581 117.041 118.600 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 0.032 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 0.441 nan 8.230 nan 0.000 0.467 268 G N -0.072 108.744 108.800 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 0.836 175.754 174.900 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 -0.740 108.075 108.800 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 0.403 175.324 174.900 0.036 0.000 1.393 269 G CA 0.616 45.733 45.100 0.029 0.000 1.010 269 G HN 1.617 nan 8.290 nan 0.000 0.579 270 S N 2.406 118.141 115.700 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 1.166 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 1.241 119.969 118.700 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 -0.204 0.000 1.330 271 N CA -0.235 52.827 53.050 0.021 0.000 0.838 271 N CB 0.648 39.160 38.487 0.041 0.000 1.287 271 N HN 0.420 nan 8.380 nan 0.000 0.498 272 E N 0.777 120.796 120.200 -0.300 0.000 2.390 272 E HA 0.724 5.074 4.350 0.000 0.000 0.249 272 E C 0.090 176.328 176.600 -0.603 0.000 0.981 272 E CA 0.464 56.652 56.400 -0.353 0.000 0.860 272 E CB 1.371 30.972 29.700 -0.165 0.000 1.278 272 E HN 0.313 nan 8.360 nan 0.000 0.416 273 G N -0.108 108.476 108.800 -0.360 0.000 2.712 273 G HA2 0.008 3.968 3.960 0.000 0.000 0.686 273 G HA3 0.008 3.968 3.960 0.000 0.000 0.686 273 G C -1.104 173.641 174.900 -0.258 0.000 1.321 273 G CA -0.575 44.369 45.100 -0.260 0.000 0.813 273 G HN 1.276 nan 8.290 nan 0.000 0.599 274 L N -0.560 120.619 121.223 -0.074 0.000 3.425 274 L HA 0.068 4.408 4.340 0.000 0.000 0.686 274 L C 0.586 177.472 176.870 0.025 0.000 1.147 274 L CA 2.238 57.056 54.840 -0.038 0.000 1.187 274 L CB -1.017 41.030 42.059 -0.020 0.000 1.670 274 L HN 1.917 nan 8.230 nan 0.000 0.874 275 T N 0.377 114.974 114.554 0.070 0.000 2.912 275 T HA 0.723 5.073 4.350 0.000 0.000 0.299 275 T C 0.818 175.546 174.700 0.047 0.000 1.052 275 T CA 0.236 62.393 62.100 0.095 0.000 0.996 275 T CB 1.323 70.310 68.868 0.198 0.000 1.070 275 T HN 0.351 nan 8.240 nan 0.000 0.465 276 T N 1.257 115.832 114.554 0.035 0.000 3.054 276 T HA 0.268 4.618 4.350 0.000 0.000 0.255 276 T C 0.720 175.427 174.700 0.012 0.000 1.035 276 T CA -0.084 62.026 62.100 0.016 0.000 0.941 276 T CB -0.085 68.793 68.868 0.016 0.000 1.026 276 T HN 0.799 nan 8.240 nan 0.000 0.533 277 T N -0.695 113.870 114.554 0.018 0.000 2.916 277 T HA 0.577 4.927 4.350 0.000 0.000 0.292 277 T C -1.388 173.307 174.700 -0.008 0.000 1.064 277 T CA -0.946 61.157 62.100 0.006 0.000 1.011 277 T CB 1.583 70.458 68.868 0.011 0.000 1.152 277 T HN -0.217 nan 8.240 nan 0.000 0.510 278 D N 1.594 121.979 120.400 -0.025 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 -0.068 0.000 1.134 278 D CA 0.209 54.177 54.000 -0.054 0.000 0.881 278 D CB 0.556 41.328 40.800 -0.047 0.000 1.191 278 D HN 0.294 nan 8.370 nan 0.000 0.445 279 K N 0.866 121.185 120.400 -0.135 0.000 2.371 279 K HA 0.593 4.913 4.320 0.000 0.000 0.251 279 K C -1.201 175.290 176.600 -0.181 0.000 0.934 279 K CA -0.952 55.236 56.287 -0.165 0.000 0.798 279 K CB 2.903 35.233 32.500 -0.282 0.000 1.204 279 K HN 0.181 nan 8.250 nan 0.000 0.427 280 V N 4.079 123.926 119.914 -0.113 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 61.361 62.300 -0.085 0.000 0.873 280 V CB 1.478 33.270 31.823 -0.052 0.000 0.992 280 V HN 0.518 nan 8.190 nan 0.000 0.428 281 I N 5.679 126.218 120.570 -0.050 0.000 2.405 281 I HA 0.427 4.597 4.170 0.000 0.000 0.280 281 I C 0.009 176.122 176.117 -0.006 0.000 1.027 281 I CA -0.576 60.718 61.300 -0.011 0.000 1.161 281 I CB 0.735 38.739 38.000 0.007 0.000 1.300 281 I HN 0.573 nan 8.210 nan 0.000 0.463 282 N N 5.375 124.076 118.700 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 0.197 53.248 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 -0.372 118.330 118.700 0.003 0.000 2.725 283 N HA -0.201 4.539 4.740 0.000 0.000 0.251 283 N C -1.519 173.997 175.510 0.009 0.000 1.031 283 N CA 0.440 53.493 53.050 0.005 0.000 0.720 283 N CB -1.221 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 0.033 118.638 118.600 0.008 0.000 2.712 284 c HA 0.580 5.150 4.570 0.000 0.000 0.308 284 c C 0.155 174.250 174.090 0.009 0.000 1.201 284 c CA -1.052 55.285 56.329 0.012 0.000 1.554 284 c CB 1.626 44.148 42.510 0.019 0.000 2.117 284 c HN 0.376 nan 8.230 nan 0.000 0.480 285 K N 2.575 122.982 120.400 0.012 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 0.010 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 3.516 123.435 119.914 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 31.559 31.823 -0.002 0.000 0.680 286 V HN 0.830 nan 8.190 nan 0.000 0.469 287 D N -1.076 119.336 120.400 0.020 0.000 2.224 287 D HA -0.149 4.491 4.640 0.000 0.000 0.205 287 D C 1.934 178.256 176.300 0.038 0.000 0.965 287 D CA 0.903 54.920 54.000 0.027 0.000 0.852 287 D CB 0.049 40.862 40.800 0.022 0.000 0.947 287 D HN 0.575 nan 8.370 nan 0.000 0.494 288 Q N -0.242 119.579 119.800 0.036 0.000 2.472 288 Q HA 0.019 4.359 4.340 0.000 0.000 0.208 288 Q C 0.389 176.426 176.000 0.063 0.000 0.958 288 Q CA 0.220 56.048 55.803 0.042 0.000 0.932 288 Q CB 0.535 29.294 28.738 0.034 0.000 1.007 288 Q HN 0.206 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 -0.861 55.529 56.329 0.101 0.000 2.023 289 c CB 1.246 43.800 42.510 0.074 0.000 2.361 289 c HN 0.359 nan 8.230 nan 0.000 0.521 290 H N 0.708 119.814 119.070 0.059 0.000 2.689 290 H HA 0.643 5.199 4.556 0.000 0.000 0.346 290 H C -1.104 174.267 175.328 0.073 0.000 1.037 290 H CA -0.026 56.052 56.048 0.050 0.000 1.234 290 H CB 1.657 31.441 29.762 0.037 0.000 1.572 290 H HN 0.861 nan 8.280 nan 0.000 0.524 291 A N 3.473 126.066 122.820 -0.378 0.000 2.355 291 A HA 0.817 5.136 4.320 0.000 0.000 0.317 291 A C -1.230 176.155 177.584 -0.331 0.000 1.094 291 A CA -0.094 51.812 52.037 -0.217 0.000 0.764 291 A CB 1.344 20.279 19.000 -0.108 0.000 1.230 291 A HN 0.802 nan 8.150 nan 0.000 0.448 292 A N 1.486 124.220 122.820 -0.143 0.000 2.488 292 A HA 0.619 4.939 4.320 0.000 0.000 0.298 292 A C -0.503 177.063 177.584 -0.031 0.000 1.044 292 A CA -0.498 51.485 52.037 -0.089 0.000 0.693 292 A CB 0.863 19.850 19.000 -0.021 0.000 1.272 292 A HN 1.453 nan 8.150 nan 0.000 0.402 293 V N 2.641 122.537 119.914 -0.029 0.000 2.681 293 V HA 0.073 4.193 4.120 0.000 0.000 0.306 293 V C 1.162 177.243 176.094 -0.021 0.000 1.077 293 V CA 1.049 63.337 62.300 -0.020 0.000 1.224 293 V CB 0.292 32.108 31.823 -0.012 0.000 0.879 293 V HN 1.015 nan 8.190 nan 0.000 0.494 294 T N 5.045 119.576 114.554 -0.039 0.000 2.891 294 T HA 0.518 4.868 4.350 0.000 0.000 0.294 294 T C 0.170 174.812 174.700 -0.098 0.000 1.065 294 T CA -0.030 62.017 62.100 -0.088 0.000 0.936 294 T CB 1.021 69.819 68.868 -0.118 0.000 1.415 294 T HN 0.940 nan 8.240 nan 0.000 0.572 295 N N -1.938 116.644 118.700 -0.198 0.000 3.094 295 N HA 0.241 4.981 4.740 0.000 0.000 0.261 295 N C -0.229 175.221 175.510 -0.101 0.000 1.458 295 N CA -0.483 52.504 53.050 -0.106 0.000 1.205 295 N CB 0.585 39.072 38.487 -0.000 0.000 2.851 295 N HN 0.877 nan 8.380 nan 0.000 0.910 296 H N -1.177 117.912 119.070 0.031 0.000 4.407 296 H HA -0.129 4.427 4.556 0.000 0.000 0.114 296 H C 0.074 175.395 175.328 -0.012 0.000 0.643 296 H CA 1.392 57.451 56.048 0.018 0.000 1.216 296 H CB -0.786 28.981 29.762 0.008 0.000 0.587 296 H HN 0.230 nan 8.280 nan 0.000 0.633 297 K N 1.031 121.486 120.400 0.092 0.000 2.356 297 K HA 0.129 4.449 4.320 0.000 0.000 0.195 297 K C 0.595 177.181 176.600 -0.024 0.000 1.037 297 K CA 0.475 56.769 56.287 0.011 0.000 1.014 297 K CB 0.476 32.980 32.500 0.007 0.000 0.815 297 K HN 0.074 nan 8.250 nan 0.000 0.507 298 K N -0.260 120.159 120.400 0.031 0.000 2.295 298 K HA 0.264 4.584 4.320 0.000 0.000 0.239 298 K C -0.895 175.810 176.600 0.175 0.000 0.991 298 K CA -0.639 55.685 56.287 0.061 0.000 0.845 298 K CB 1.370 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 1.078 122.404 121.300 0.043 0.000 2.639 299 W HA 0.446 5.106 4.660 0.000 0.000 0.347 299 W C -0.212 176.318 176.519 0.019 0.000 1.067 299 W CA -0.488 56.873 57.345 0.027 0.000 1.218 299 W CB 1.550 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 1.591 121.461 119.800 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 31.110 28.738 -0.173 0.000 1.401 300 Q HN 0.361 nan 8.270 nan 0.000 0.404 301 Y N 2.755 122.827 120.300 -0.379 0.000 2.712 301 Y HA -0.016 4.534 4.550 0.000 0.000 0.333 301 Y C 0.220 175.775 175.900 -0.575 0.000 1.225 301 Y CA 0.453 58.305 58.100 -0.413 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 4.492 122.447 118.700 -1.240 0.000 2.814 302 N HA -0.073 4.667 4.740 0.000 0.000 0.304 302 N C -0.956 173.899 175.510 -1.092 0.000 1.211 302 N CA 0.341 52.757 53.050 -1.056 0.000 1.158 302 N CB -0.484 37.646 38.487 -0.595 0.000 1.458 302 N HN 0.543 nan 8.380 nan 0.000 0.519 303 S N 2.463 117.697 115.700 -0.777 0.000 2.499 303 S HA 0.336 4.806 4.470 0.000 0.000 0.275 303 S C -1.376 173.158 174.600 -0.110 0.000 1.257 303 S CA -1.388 56.612 58.200 -0.334 0.000 1.050 303 S CB 0.900 64.058 63.200 -0.070 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 0.681 178.026 177.300 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 0.122 0.000 2.592 305 L HA 0.162 4.502 4.340 0.000 0.000 0.227 305 L C 0.525 177.495 176.870 0.166 0.000 1.127 305 L CA 0.052 55.001 54.840 0.181 0.000 0.884 305 L CB 0.174 42.385 42.059 0.253 0.000 1.065 305 L HN -0.265 nan 8.230 nan 0.000 0.457 306 V N 0.244 120.217 119.914 0.099 0.000 2.656 306 V HA 0.415 4.535 4.120 0.000 0.000 0.307 306 V C -2.131 173.989 176.094 0.044 0.000 1.051 306 V CA -1.609 60.735 62.300 0.073 0.000 0.893 306 V CB 1.874 33.696 31.823 -0.001 0.000 0.999 306 V HN -0.053 nan 8.190 nan 0.000 0.426 307 P HA 0.266 nan 4.420 nan 0.000 0.274 307 P C -0.480 176.818 177.300 -0.004 0.000 1.237 307 P CA -0.555 62.555 63.100 0.017 0.000 0.793 307 P CB 1.068 32.778 31.700 0.018 0.000 0.977 308 R N 1.597 122.066 120.500 -0.051 0.000 2.641 308 R HA 0.113 4.453 4.340 0.000 0.000 0.269 308 R C 0.597 176.830 176.300 -0.111 0.000 1.074 308 R CA -0.478 55.536 56.100 -0.144 0.000 1.133 308 R CB 0.207 30.411 30.300 -0.159 0.000 1.029 308 R HN 0.460 nan 8.270 nan 0.000 0.488 309 N N 1.681 120.290 118.700 -0.151 0.000 2.420 309 N HA -0.001 4.739 4.740 0.000 0.000 0.262 309 N C 0.306 175.783 175.510 -0.054 0.000 1.144 309 N CA 0.287 53.303 53.050 -0.055 0.000 0.952 309 N CB 1.497 39.980 38.487 -0.008 0.000 1.081 309 N HN 0.662 nan 8.380 nan 0.000 0.480 310 A N 4.009 126.812 122.820 -0.028 0.000 1.902 310 A HA -0.159 4.161 4.320 0.000 0.000 0.217 310 A C 1.937 179.507 177.584 -0.024 0.000 1.181 310 A CA 1.395 53.413 52.037 -0.031 0.000 0.623 310 A CB -0.415 18.568 19.000 -0.027 0.000 0.818 310 A HN 0.855 nan 8.150 nan 0.000 0.443 311 E N -0.176 120.024 120.200 -0.001 0.000 2.017 311 E HA -0.121 4.229 4.350 0.000 0.000 0.193 311 E C 0.484 177.070 176.600 -0.023 0.000 0.997 311 E CA 1.010 57.410 56.400 0.001 0.000 0.804 311 E CB -0.396 29.332 29.700 0.047 0.000 0.757 311 E HN 0.662 nan 8.360 nan 0.000 0.448 312 L N -1.131 120.072 121.223 -0.034 0.000 2.436 312 L HA 0.450 4.790 4.340 0.000 0.000 0.265 312 L C 0.950 177.785 176.870 -0.059 0.000 1.168 312 L CA -0.185 54.621 54.840 -0.056 0.000 0.815 312 L CB 0.735 42.751 42.059 -0.072 0.000 1.109 312 L HN -0.017 nan 8.230 nan 0.000 0.462 313 G N -0.027 108.740 108.800 -0.054 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 -0.069 0.000 1.801 313 G CA 0.121 45.188 45.100 -0.054 0.000 1.033 313 G HN 0.766 nan 8.290 nan 0.000 0.495 314 D N 0.760 121.126 120.400 -0.056 0.000 3.060 314 D HA 0.148 4.788 4.640 0.000 0.000 0.245 314 D C 0.264 176.536 176.300 -0.046 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 -0.046 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 -0.044 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 56.389 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 -0.291 176.269 176.600 -0.066 0.000 0.955 316 K CA -0.796 55.474 56.287 -0.028 0.000 0.816 316 K CB 2.517 34.987 32.500 -0.049 0.000 1.250 316 K HN 0.651 nan 8.250 nan 0.000 0.434 317 G N 0.914 109.548 108.800 -0.277 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 -0.852 119.297 120.400 -0.418 0.000 2.498 318 K HA 0.714 5.034 4.320 0.000 0.000 0.254 318 K C -1.144 175.306 176.600 -0.251 0.000 0.933 318 K CA -0.885 55.225 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 0.737 nan 8.250 nan 0.000 0.432 319 I N -1.838 118.612 120.570 -0.199 0.000 2.730 319 I HA 0.462 4.632 4.170 0.000 0.000 0.298 319 I C -0.626 175.429 176.117 -0.103 0.000 1.089 319 I CA -1.090 60.128 61.300 -0.136 0.000 1.041 319 I CB 1.859 39.818 38.000 -0.068 0.000 1.235 319 I HN 0.560 nan 8.210 nan 0.000 0.423 320 H N 4.996 124.047 119.070 -0.032 0.000 2.707 320 H HA 0.523 5.079 4.556 0.000 0.000 0.359 320 H C -0.293 174.996 175.328 -0.065 0.000 1.113 320 H CA 0.138 56.158 56.048 -0.047 0.000 1.422 320 H CB 1.521 31.257 29.762 -0.044 0.000 1.443 320 H HN 0.704 nan 8.280 nan 0.000 0.591 321 I N 0.929 121.520 120.570 0.034 0.000 2.603 321 I HA 0.539 4.709 4.170 0.000 0.000 0.300 321 I C -2.659 173.300 176.117 -0.263 0.000 1.017 321 I CA -2.452 58.765 61.300 -0.137 0.000 1.098 321 I CB 2.467 40.270 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 -0.000 62.735 63.100 -0.609 0.000 0.795 322 P CB 0.209 31.308 31.700 -1.002 0.000 1.101 323 F N -4.369 115.538 119.950 -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 0.019 0.000 1.002 323 F CA -0.513 57.473 58.000 -0.022 0.000 0.978 323 F CB -3.183 35.805 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 0.052 177.461 177.300 0.182 0.000 1.237 324 P CA -0.585 62.588 63.100 0.121 0.000 0.793 324 P CB 1.099 32.808 31.700 0.016 0.000 0.977 325 L N 1.413 122.728 121.223 0.153 0.000 2.367 325 L HA 0.522 4.862 4.340 0.000 0.000 0.275 325 L C -0.215 176.623 176.870 -0.053 0.000 1.129 325 L CA 0.352 55.155 54.840 -0.062 0.000 0.839 325 L CB -0.480 41.501 42.059 -0.130 0.000 1.133 325 L HN 0.532 nan 8.230 nan 0.000 0.453 326 A N 4.177 126.945 122.820 -0.086 0.000 2.572 326 A HA 0.534 4.854 4.320 0.000 0.000 0.295 326 A C -1.122 176.425 177.584 -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 -0.026 0.000 1.291 326 A HN 0.663 nan 8.150 nan 0.000 0.404 327 N N 0.793 119.467 118.700 -0.043 0.000 2.442 327 N HA 0.406 5.146 4.740 0.000 0.000 0.265 327 N C 0.149 175.642 175.510 -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 -0.026 0.000 1.067 327 N HN 0.800 nan 8.380 nan 0.000 0.474 328 V N -0.469 119.428 119.914 -0.028 0.000 3.119 328 V HA 0.660 4.780 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 -0.782 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 -0.333 114.217 114.554 -0.006 0.000 2.841 329 T HA 0.583 4.933 4.350 0.000 0.000 0.283 329 T C -0.978 173.724 174.700 0.004 0.000 1.000 329 T CA -0.197 61.901 62.100 -0.003 0.000 0.977 329 T CB 0.657 69.523 68.868 -0.004 0.000 0.979 329 T HN 0.980 nan 8.240 nan 0.000 0.446 330 c N 5.824 124.431 118.600 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 0.015 0.000 1.284 330 c CA -1.083 55.265 56.329 0.030 0.000 1.606 330 c CB 0.294 42.838 42.510 0.056 0.000 2.251 330 c HN 0.777 nan 8.230 nan 0.000 0.502 331 R N 2.466 122.965 120.500 -0.001 0.000 2.267 331 R HA 0.465 4.805 4.340 0.000 0.000 0.319 331 R C -0.376 175.841 176.300 -0.139 0.000 1.067 331 R CA -0.033 56.025 56.100 -0.071 0.000 0.936 331 R CB 0.793 31.046 30.300 -0.079 0.000 1.006 331 R HN 0.702 nan 8.270 nan 0.000 0.452 332 V N 1.333 121.121 119.914 -0.209 0.000 2.604 332 V HA 0.593 4.713 4.120 0.000 0.000 0.305 332 V C -2.165 173.678 176.094 -0.418 0.000 1.043 332 V CA -2.463 59.622 62.300 -0.358 0.000 0.888 332 V CB 1.989 33.753 31.823 -0.098 0.000 0.995 332 V HN 0.533 nan 8.190 nan 0.000 0.429 333 P HA 0.431 nan 4.420 nan 0.000 0.293 333 P C -0.647 176.534 177.300 -0.198 0.000 1.298 333 P CA -0.112 62.759 63.100 -0.381 0.000 0.757 333 P CB 1.281 32.711 31.700 -0.450 0.000 1.262 334 K N -1.730 118.618 120.400 -0.086 0.000 1.790 334 K HA 0.765 5.085 4.320 0.000 0.000 0.263 334 K C -0.692 175.934 176.600 0.043 0.000 0.838 334 K CA -0.672 55.596 56.287 -0.031 0.000 0.662 334 K CB 1.376 33.856 32.500 -0.034 0.000 2.216 334 K HN 0.569 nan 8.250 nan 0.000 0.769 335 A N 0.278 123.108 122.820 0.017 0.000 2.791 335 A HA 0.570 4.891 4.320 0.000 0.000 0.309 335 A C -1.820 175.851 177.584 0.145 0.000 1.200 335 A CA -0.733 51.330 52.037 0.043 0.000 0.635 335 A CB 0.935 19.854 19.000 -0.136 0.000 1.393 335 A HN 0.647 nan 8.150 nan 0.000 0.557 336 R N 0.771 121.417 120.500 0.243 0.000 2.514 336 R HA 0.545 4.885 4.340 0.000 0.000 0.301 336 R C -1.323 175.191 176.300 0.356 0.000 0.962 336 R CA -0.798 55.452 56.100 0.250 0.000 0.882 336 R CB 0.799 31.198 30.300 0.166 0.000 1.143 336 R HN 0.518 nan 8.270 nan 0.000 0.452 337 N N 4.674 123.534 118.700 0.265 0.000 2.411 337 N HA 0.062 4.802 4.740 0.000 0.000 0.265 337 N C -1.920 173.630 175.510 0.066 0.000 1.266 337 N CA -0.611 52.567 53.050 0.212 0.000 0.889 337 N CB 0.325 38.892 38.487 0.133 0.000 1.069 337 N HN 0.565 nan 8.380 nan 0.000 0.476 338 P HA 0.058 nan 4.420 nan 0.000 0.272 338 P C -0.375 176.846 177.300 -0.131 0.000 1.230 338 P CA -0.340 62.679 63.100 -0.136 0.000 0.788 338 P CB 0.248 31.723 31.700 -0.375 0.000 0.949 339 T N -1.091 113.416 114.554 -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 -0.596 61.444 62.100 -0.100 0.000 1.136 339 T CB -0.083 68.756 68.868 -0.048 0.000 0.875 339 T HN 0.266 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 0.201 175.977 176.094 -0.530 0.000 1.039 340 V CA -0.269 61.797 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 3.807 118.015 114.554 -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 -0.534 61.262 62.100 -0.507 0.000 0.977 341 T CB 1.230 69.946 68.868 -0.254 0.000 0.996 341 T HN 0.463 nan 8.240 nan 0.000 0.448 342 Y N 0.603 120.853 120.300 -0.083 0.000 2.496 342 Y HA 0.779 5.329 4.550 0.000 0.000 0.331 342 Y C 0.959 176.818 175.900 -0.068 0.000 1.140 342 Y CA -0.796 57.252 58.100 -0.086 0.000 1.166 342 Y CB 2.242 40.672 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 1.510 121.916 120.400 0.010 0.000 2.361 344 K HA -0.019 4.301 4.320 0.000 0.000 0.283 344 K C 0.235 176.835 176.600 -0.001 0.000 1.078 344 K CA 0.196 56.486 56.287 0.006 0.000 1.041 344 K CB -0.405 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 2.320 121.022 118.700 0.004 0.000 2.714 345 N HA -0.258 4.482 4.740 0.000 0.000 0.250 345 N C -0.704 174.793 175.510 -0.021 0.000 1.117 345 N CA 1.324 54.374 53.050 -0.000 0.000 0.719 345 N CB -0.767 37.723 38.487 0.004 0.000 1.081 345 N HN 0.830 nan 8.380 nan 0.000 0.557 346 Q N -2.498 117.285 119.800 -0.029 0.000 2.435 346 Q HA 0.724 5.064 4.340 0.000 0.000 0.282 346 Q C -1.472 174.480 176.000 -0.079 0.000 1.020 346 Q CA -0.912 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 2.745 122.555 119.914 -0.173 0.000 2.540 347 V HA 0.629 4.749 4.120 0.000 0.000 0.302 347 V C -1.498 174.424 176.094 -0.286 0.000 1.035 347 V CA -0.774 61.372 62.300 -0.257 0.000 0.873 347 V CB 1.622 33.126 31.823 -0.532 0.000 0.992 347 V HN 0.765 nan 8.190 nan 0.000 0.428 348 I N 7.414 127.811 120.570 -0.289 0.000 2.389 348 I HA 0.528 4.698 4.170 0.000 0.000 0.288 348 I C -0.059 175.877 176.117 -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 0.493 4.973 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 54.608 55.300 -0.306 0.000 0.949 349 M CB 1.985 34.378 32.600 -0.344 0.000 1.615 349 M HN 0.356 nan 8.290 nan 0.000 0.430 350 L N 5.254 126.331 121.223 -0.243 0.000 2.288 350 L HA 0.428 4.768 4.340 0.000 0.000 0.283 350 L C -0.841 175.841 176.870 -0.313 0.000 1.072 350 L CA -0.313 54.383 54.840 -0.239 0.000 0.862 350 L CB 0.157 42.188 42.059 -0.048 0.000 1.245 350 L HN 0.579 nan 8.230 nan 0.000 0.432 351 L N 3.846 124.787 121.223 -0.470 0.000 2.319 351 L HA 0.222 4.562 4.340 0.000 0.000 0.280 351 L C -0.767 175.847 176.870 -0.427 0.000 1.099 351 L CA -0.124 54.412 54.840 -0.506 0.000 0.828 351 L CB 0.188 41.848 42.059 -0.664 0.000 1.150 351 L HN 0.427 nan 8.230 nan 0.000 0.442 352 Y N 3.878 124.154 120.300 -0.039 0.000 2.837 352 Y HA 0.307 4.857 4.550 0.000 0.000 0.356 352 Y C -2.022 173.939 175.900 0.103 0.000 1.035 352 Y CA -2.235 55.870 58.100 0.009 0.000 1.165 352 Y CB 0.501 38.953 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 -0.122 177.175 177.300 -0.005 0.000 1.253 353 P CA -0.278 62.904 63.100 0.136 0.000 0.800 353 P CB 1.846 33.646 31.700 0.167 0.000 0.961 354 D N 0.125 120.479 120.400 -0.076 0.000 2.354 354 D HA 0.011 4.651 4.640 0.000 0.000 0.209 354 D C 0.710 177.087 176.300 0.127 0.000 1.015 354 D CA 1.023 55.043 54.000 0.034 0.000 0.867 354 D CB 0.222 41.097 40.800 0.126 0.000 0.933 354 D HN 0.635 nan 8.370 nan 0.000 0.520 355 H N -2.084 117.056 119.070 0.116 0.000 3.014 355 H HA 0.341 4.897 4.556 0.000 0.000 0.337 355 H C -3.201 172.214 175.328 0.145 0.000 1.320 355 H CA -1.979 54.154 56.048 0.142 0.000 1.128 355 H CB 0.231 30.089 29.762 0.159 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 -0.562 176.984 177.300 0.409 0.000 1.183 356 P CA 0.588 63.867 63.100 0.297 0.000 0.761 356 P CB 0.317 32.121 31.700 0.174 0.000 0.785 357 T N 4.185 118.895 114.554 0.259 0.000 2.841 357 T HA 0.352 4.702 4.350 0.000 0.000 0.285 357 T C -0.153 174.379 174.700 -0.279 0.000 0.991 357 T CA -0.612 61.408 62.100 -0.134 0.000 0.966 357 T CB 0.777 69.193 68.868 -0.754 0.000 0.962 357 T HN 0.220 nan 8.240 nan 0.000 0.438 358 L N 4.359 125.146 121.223 -0.727 0.000 2.360 358 L HA 0.434 4.774 4.340 0.000 0.000 0.276 358 L C -0.572 176.074 176.870 -0.372 0.000 1.121 358 L CA -0.508 53.747 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 5.628 126.768 121.223 -0.137 0.000 2.319 359 L HA 0.497 4.837 4.340 0.000 0.000 0.281 359 L C -0.551 176.336 176.870 0.028 0.000 1.005 359 L CA -0.043 54.891 54.840 0.156 0.000 0.828 359 L CB 1.479 43.749 42.059 0.353 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 0.049 0.000 2.542 360 S HA 0.841 5.311 4.470 0.000 0.000 0.293 360 S C -1.036 173.617 174.600 0.087 0.000 1.089 360 S CA -0.582 57.569 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 -0.881 119.337 120.300 -0.137 0.000 2.581 361 Y HA 0.861 5.411 4.550 0.000 0.000 0.337 361 Y C -0.851 175.032 175.900 -0.029 0.000 1.108 361 Y CA -1.348 56.726 58.100 -0.044 0.000 1.033 361 Y CB 1.228 39.667 38.460 -0.036 0.000 1.318 361 Y HN 1.073 nan 8.280 nan 0.000 0.459 362 R N 0.916 121.532 120.500 0.193 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 0.109 0.000 1.037 362 R CA -0.944 55.240 56.100 0.141 0.000 0.894 362 R CB 1.341 31.739 30.300 0.162 0.000 1.238 362 R HN 0.629 nan 8.270 nan 0.000 0.459 366 E N -0.439 119.785 120.200 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 0.965 57.385 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 0.628 120.849 120.200 0.035 0.000 2.103 367 E HA 0.087 4.437 4.350 0.000 0.000 0.254 367 E C -1.960 174.666 176.600 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 0.012 31.749 31.700 0.063 0.000 0.787 369 N N -1.132 117.606 118.700 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 -2.261 36.249 38.487 0.039 0.000 0.892 369 N HN 0.222 nan 8.380 nan 0.000 0.546 370 Y N 1.167 121.421 120.300 -0.076 0.000 2.620 370 Y HA 0.309 4.859 4.550 0.000 0.000 0.330 370 Y C 0.519 176.287 175.900 -0.220 0.000 1.186 370 Y CA 0.330 58.344 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 4.440 123.538 119.800 -1.169 0.000 2.359 371 Q HA 0.377 4.717 4.340 0.000 0.000 0.274 371 Q C -1.663 173.565 176.000 -1.286 0.000 1.074 371 Q CA -0.879 54.281 55.803 -1.071 0.000 0.810 371 Q CB 2.002 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 0.886 120.651 120.200 -0.725 0.000 2.356 372 E HA 0.687 5.037 4.350 0.000 0.000 0.275 372 E C -1.395 175.089 176.600 -0.192 0.000 0.904 372 E CA -1.011 55.121 56.400 -0.446 0.000 0.757 372 E CB 2.198 31.720 29.700 -0.296 0.000 1.232 372 E HN 0.475 nan 8.360 nan 0.000 0.442 373 E N 1.691 121.814 120.200 -0.128 0.000 2.335 373 E HA 0.302 4.652 4.350 0.000 0.000 0.280 373 E C -1.708 174.885 176.600 -0.012 0.000 0.918 373 E CA -0.999 55.402 56.400 0.000 0.000 0.765 373 E CB 0.929 30.667 29.700 0.064 0.000 1.218 373 E HN 0.511 nan 8.360 nan 0.000 0.425 374 W N 2.632 123.971 121.300 0.064 0.000 2.358 374 W HA 0.372 5.032 4.660 0.000 0.000 0.307 374 W C -0.464 176.113 176.519 0.097 0.000 1.203 374 W CA -0.493 56.893 57.345 0.069 0.000 1.279 374 W CB 1.408 30.893 29.460 0.043 0.000 1.264 374 W HN 0.291 nan 8.180 nan 0.000 0.474 375 V N 6.729 126.841 119.914 0.331 0.000 2.385 375 V HA 0.022 4.142 4.120 0.000 0.000 0.269 375 V C 0.880 177.144 176.094 0.283 0.000 1.043 375 V CA -0.392 62.090 62.300 0.304 0.000 0.906 375 V CB 1.020 33.089 31.823 0.410 0.000 0.995 375 V HN 0.630 nan 8.190 nan 0.000 0.467 376 M N 2.384 122.125 119.600 0.235 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 56.813 55.300 0.217 0.000 1.179 376 M CB -0.420 32.292 32.600 0.186 0.000 1.335 376 M HN 0.700 nan 8.290 nan 0.000 0.465 377 H N 0.257 119.386 119.070 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 0.051 0.000 1.856 377 H HN -0.066 nan 8.280 nan 0.000 0.656 378 K N 2.079 122.485 120.400 0.009 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 -0.112 0.000 1.063 378 K CA 0.815 57.010 56.287 -0.153 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 2.802 123.080 120.400 -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 1.746 34.211 32.500 -0.058 0.000 1.267 379 K HN 0.527 nan 8.250 nan 0.000 0.434 380 E N 3.347 123.443 120.200 -0.175 0.000 2.174 380 E HA 0.254 4.604 4.350 0.000 0.000 0.282 380 E C -0.936 175.569 176.600 -0.159 0.000 0.992 380 E CA -0.806 55.484 56.400 -0.182 0.000 0.803 380 E CB 1.251 30.863 29.700 -0.145 0.000 1.090 380 E HN 0.395 nan 8.360 nan 0.000 0.396 381 V N 1.894 121.692 119.914 -0.193 0.000 2.448 381 V HA 0.518 4.638 4.120 0.000 0.000 0.295 381 V C -0.407 175.559 176.094 -0.213 0.000 1.025 381 V CA -0.877 61.310 62.300 -0.189 0.000 0.859 381 V CB 1.479 33.184 31.823 -0.196 0.000 0.988 381 V HN 0.337 nan 8.190 nan 0.000 0.431 382 V N 6.407 126.209 119.914 -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 61.925 62.300 -0.185 0.000 0.838 382 V CB 0.964 32.708 31.823 -0.130 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 -0.273 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 0.234 114.699 114.554 -0.148 0.000 2.794 384 T HA 0.489 4.839 4.350 0.000 0.000 0.296 384 T C -0.080 174.578 174.700 -0.070 0.000 0.949 384 T CA -0.688 61.360 62.100 -0.085 0.000 1.101 384 T CB 0.590 69.430 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 0.344 4.464 4.120 0.000 0.000 0.267 385 V C -1.715 174.379 176.094 -0.001 0.000 1.040 385 V CA -1.745 60.535 62.300 -0.034 0.000 0.866 385 V CB 0.395 32.200 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 1.166 178.503 177.300 0.062 0.000 1.261 386 P CA -0.216 62.903 63.100 0.031 0.000 0.800 386 P CB 0.811 32.530 31.700 0.032 0.000 1.066 387 T N -1.967 112.634 114.554 0.078 0.000 2.737 387 T HA -0.219 4.131 4.350 0.000 0.000 0.269 387 T C 1.426 176.233 174.700 0.179 0.000 1.040 387 T CA 1.467 63.636 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 2.248 122.534 120.200 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 0.670 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 0.821 nan 8.360 nan 0.000 0.477 389 G N 0.538 109.366 108.800 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 0.220 nan 8.290 nan 0.000 0.646 390 L N 0.301 121.334 121.223 -0.316 0.000 2.381 390 L HA 0.809 5.149 4.340 0.000 0.000 0.274 390 L C -0.075 176.735 176.870 -0.100 0.000 0.988 390 L CA -0.639 54.136 54.840 -0.108 0.000 0.824 390 L CB 1.857 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 4.004 124.190 120.200 -0.024 0.000 2.133 391 E HA 0.568 4.918 4.350 0.000 0.000 0.274 391 E C -1.712 174.966 176.600 0.129 0.000 0.930 391 E CA -0.631 55.770 56.400 0.001 0.000 0.770 391 E CB 1.571 31.261 29.700 -0.018 0.000 1.104 391 E HN 0.487 nan 8.360 nan 0.000 0.403 392 V N 3.704 123.728 119.914 0.184 0.000 2.487 392 V HA 0.349 4.469 4.120 0.000 0.000 0.298 392 V C -0.295 175.876 176.094 0.128 0.000 1.028 392 V CA -0.760 61.697 62.300 0.261 0.000 0.860 392 V CB 1.903 33.975 31.823 0.415 0.000 0.991 392 V HN 0.683 nan 8.190 nan 0.000 0.427 393 T N 4.754 119.370 114.554 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 61.901 62.100 -0.009 0.000 0.951 393 T CB 0.867 69.722 68.868 -0.022 0.000 0.933 393 T HN 0.796 nan 8.240 nan 0.000 0.447 394 W N 4.683 125.896 121.300 -0.145 0.000 2.322 394 W HA 0.434 5.094 4.660 0.000 0.000 0.321 394 W C 0.591 177.077 176.519 -0.055 0.000 0.991 394 W CA -0.426 56.903 57.345 -0.027 0.000 1.448 394 W CB 0.219 29.776 29.460 0.160 0.000 1.239 394 W HN 1.076 nan 8.180 nan 0.000 0.399 395 G N 4.983 113.527 108.800 -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 0.697 175.455 174.900 -0.237 0.000 1.212 395 G CA 0.657 45.488 45.100 -0.447 0.000 0.979 395 G HN 0.600 nan 8.290 nan 0.000 0.557 396 N N 2.346 120.935 118.700 -0.184 0.000 2.461 396 N HA 0.020 4.760 4.740 0.000 0.000 0.188 396 N C 0.626 176.077 175.510 -0.098 0.000 1.134 396 N CA 0.270 53.251 53.050 -0.114 0.000 0.878 396 N CB -0.285 38.146 38.487 -0.094 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 0.019 4.759 4.740 0.000 0.000 0.255 397 N C 0.328 175.753 175.510 -0.143 0.000 1.255 397 N CA 0.124 53.125 53.050 -0.082 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 -0.117 0.000 2.392 398 E HA 0.129 4.479 4.350 0.000 0.000 0.264 398 E C -1.900 174.550 176.600 -0.249 0.000 1.024 398 E CA -1.275 55.053 56.400 -0.120 0.000 0.903 398 E CB -0.048 29.625 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 -0.860 176.323 177.300 -0.195 0.000 1.193 399 P CA 0.316 63.278 63.100 -0.229 0.000 0.765 399 P CB 0.084 31.727 31.700 -0.095 0.000 0.823 400 Y N 1.331 121.610 120.300 -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 -0.208 57.773 58.100 -0.198 0.000 1.218 400 Y CB 0.933 39.283 38.460 -0.183 0.000 1.207 400 Y HN 0.174 nan 8.280 nan 0.000 0.495 401 K N 3.193 123.377 120.400 -0.359 0.000 2.244 401 K HA 0.503 4.823 4.320 0.000 0.000 0.260 401 K C -1.718 174.443 176.600 -0.731 0.000 0.951 401 K CA -0.758 55.217 56.287 -0.519 0.000 0.826 401 K CB 1.298 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 1.256 121.297 120.300 -0.432 0.000 2.409 402 Y HA 0.445 4.995 4.550 0.000 0.000 0.343 402 Y C -0.510 175.140 175.900 -0.416 0.000 0.973 402 Y CA -0.729 57.221 58.100 -0.249 0.000 1.064 402 Y CB 1.585 39.983 38.460 -0.104 0.000 1.207 402 Y HN 0.394 nan 8.280 nan 0.000 0.452 403 W N 3.049 124.417 121.300 0.115 0.000 3.022 403 W HA 0.424 5.084 4.660 0.000 0.000 0.335 403 W C -2.572 173.952 176.519 0.009 0.000 1.133 403 W CA -1.791 55.583 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 -0.530 176.821 177.300 0.085 0.000 1.244 404 P CA -0.258 62.905 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 1.264 121.085 119.800 0.034 0.000 2.286 405 Q HA 0.123 4.463 4.340 0.000 0.000 0.257 405 Q C 0.696 176.704 176.000 0.015 0.000 0.941 405 Q CA -0.443 55.369 55.803 0.014 0.000 0.912 405 Q CB 1.478 30.213 28.738 -0.005 0.000 1.192 405 Q HN 0.457 nan 8.270 nan 0.000 0.410 406 L N 1.166 122.393 121.223 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