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 2xfb_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 RNMGEEPNYQ DATA SEQUENCE EEWVMHKKEV VLTVPTEGLE VTWGNNEPYK YWPQ 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 0.000 176.059 176.094 -0.059 0.000 1.182 72 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 72 V CB 0.000 31.769 31.823 -0.091 0.000 1.184 73 Y N 2.199 122.571 120.300 0.120 0.000 2.616 73 Y HA -0.017 4.533 4.550 0.000 0.000 0.296 73 Y C 2.323 178.259 175.900 0.060 0.000 1.154 73 Y CA 1.684 59.827 58.100 0.071 0.000 1.325 73 Y CB -0.048 38.407 38.460 -0.007 0.000 1.007 73 Y HN 0.460 nan 8.280 nan 0.000 0.542 74 K N 0.043 120.542 120.400 0.164 0.000 2.217 74 K HA 0.002 4.322 4.320 0.000 0.000 0.202 74 K C 1.853 178.484 176.600 0.052 0.000 1.051 74 K CA 1.277 57.621 56.287 0.095 0.000 0.952 74 K CB -0.220 32.322 32.500 0.070 0.000 0.736 74 K HN 0.201 nan 8.250 nan 0.000 0.453 75 A N 1.666 124.512 122.820 0.042 0.000 1.997 75 A HA 0.054 4.374 4.320 0.000 0.000 0.212 75 A C 1.371 179.030 177.584 0.126 0.000 1.178 75 A CA 0.801 52.836 52.037 -0.004 0.000 0.698 75 A CB -0.309 18.625 19.000 -0.110 0.000 0.842 75 A HN 0.594 nan 8.150 nan 0.000 0.458 76 T N -1.034 113.627 114.554 0.178 0.000 2.881 76 T HA 0.622 4.972 4.350 0.000 0.000 0.278 76 T C -0.183 174.640 174.700 0.206 0.000 0.982 76 T CA -0.584 61.655 62.100 0.231 0.000 0.989 76 T CB 1.100 70.086 68.868 0.196 0.000 1.058 76 T HN 0.688 nan 8.240 nan 0.000 0.529 77 R N -0.423 120.222 120.500 0.242 0.000 2.680 77 R HA 0.656 4.996 4.340 0.000 0.000 0.269 77 R C -3.245 173.223 176.300 0.280 0.000 1.026 77 R CA -2.103 54.120 56.100 0.205 0.000 0.889 77 R CB 0.941 31.339 30.300 0.163 0.000 1.241 77 R HN 0.401 nan 8.270 nan 0.000 0.463 78 P HA 0.150 nan 4.420 nan 0.000 0.274 78 P C -1.458 175.995 177.300 0.255 0.000 1.237 78 P CA -0.094 63.109 63.100 0.171 0.000 0.793 78 P CB 0.340 32.033 31.700 -0.012 0.000 0.977 79 Y N -1.566 118.797 120.300 0.106 0.000 2.677 79 Y HA 0.692 5.242 4.550 0.000 0.000 0.334 79 Y C -1.426 174.519 175.900 0.075 0.000 1.154 79 Y CA -1.647 56.501 58.100 0.080 0.000 1.070 79 Y CB 0.609 39.120 38.460 0.085 0.000 1.294 79 Y HN 0.065 nan 8.280 nan 0.000 0.475 80 L N 2.323 123.682 121.223 0.225 0.000 2.295 80 L HA 0.912 5.252 4.340 0.000 0.000 0.285 80 L C -0.182 176.855 176.870 0.279 0.000 1.035 80 L CA -0.735 54.203 54.840 0.164 0.000 0.806 80 L CB 1.495 43.639 42.059 0.142 0.000 1.214 80 L HN 0.952 nan 8.230 nan 0.000 0.426 81 A N 1.658 124.611 122.820 0.221 0.000 2.594 81 A HA 0.386 4.706 4.320 0.000 0.000 0.291 81 A C -1.188 176.530 177.584 0.223 0.000 1.105 81 A CA -0.618 51.587 52.037 0.280 0.000 0.694 81 A CB 1.253 20.454 19.000 0.335 0.000 1.291 81 A HN 0.767 nan 8.150 nan 0.000 0.410 82 H N 0.033 119.196 119.070 0.156 0.000 2.928 82 H HA 0.279 4.835 4.556 0.000 0.000 0.338 82 H C -0.833 174.553 175.328 0.096 0.000 1.047 82 H CA 1.038 57.137 56.048 0.084 0.000 1.435 82 H CB 0.569 30.370 29.762 0.066 0.000 1.428 82 H HN 0.733 nan 8.280 nan 0.000 0.590 83 c N 9.126 127.332 118.600 -0.655 0.000 2.431 83 c HA 0.306 4.876 4.570 0.000 0.000 0.321 83 c C -1.500 172.209 174.090 -0.636 0.000 1.202 83 c CA -1.702 54.354 56.329 -0.457 0.000 1.398 83 c CB 1.203 43.640 42.510 -0.122 0.000 2.047 83 c HN 0.735 nan 8.230 nan 0.000 0.465 84 P HA 0.047 nan 4.420 nan 0.000 0.223 84 P C -0.170 177.065 177.300 -0.108 0.000 1.151 84 P CA 1.398 64.363 63.100 -0.226 0.000 0.787 84 P CB 0.239 31.824 31.700 -0.192 0.000 0.788 85 D N -0.908 119.436 120.400 -0.092 0.000 2.386 85 D HA 0.145 4.785 4.640 0.000 0.000 0.247 85 D C -0.274 176.027 176.300 0.002 0.000 1.336 85 D CA -0.501 53.480 54.000 -0.033 0.000 0.976 85 D CB 0.157 40.940 40.800 -0.029 0.000 1.257 85 D HN -0.141 nan 8.370 nan 0.000 0.570 86 c N 2.821 121.433 118.600 0.020 0.000 2.693 86 c HA 0.750 5.320 4.570 0.000 0.000 0.286 86 c C 1.026 175.146 174.090 0.049 0.000 1.277 86 c CA 0.372 56.724 56.329 0.038 0.000 1.705 86 c CB -1.160 41.377 42.510 0.046 0.000 1.879 86 c HN 0.797 nan 8.230 nan 0.000 0.607 87 G N 0.909 109.739 108.800 0.049 0.000 2.931 87 G HA2 0.197 4.157 3.960 0.000 0.000 0.675 87 G HA3 0.197 4.157 3.960 0.000 0.000 0.675 87 G C -0.115 174.830 174.900 0.074 0.000 1.339 87 G CA -0.400 44.731 45.100 0.051 0.000 0.866 87 G HN 0.118 nan 8.290 nan 0.000 0.616 88 E N -0.753 119.468 120.200 0.034 0.000 3.070 88 E HA -0.259 4.091 4.350 0.000 0.000 0.285 88 E C 1.667 178.130 176.600 -0.229 0.000 0.972 88 E CA 2.474 58.875 56.400 0.000 0.000 0.915 88 E CB -1.539 28.250 29.700 0.147 0.000 1.466 88 E HN 2.831 nan 8.360 nan 0.000 0.432 89 G N 0.277 108.967 108.800 -0.182 0.000 2.162 89 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 89 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 89 G C 0.063 174.781 174.900 -0.302 0.000 0.976 89 G CA 0.712 45.665 45.100 -0.244 0.000 0.655 89 G HN 0.471 nan 8.290 nan 0.000 0.533 90 H N 1.038 120.108 119.070 -0.001 0.000 2.489 90 H HA 0.521 5.077 4.556 0.000 0.000 0.322 90 H C 0.899 176.222 175.328 -0.008 0.000 1.091 90 H CA 0.228 56.276 56.048 -0.000 0.000 1.291 90 H CB 1.461 31.224 29.762 0.002 0.000 1.436 90 H HN 0.449 nan 8.280 nan 0.000 0.480 91 S N 2.276 118.039 115.700 0.105 0.000 2.592 91 S HA 0.436 4.906 4.470 0.000 0.000 0.271 91 S C 0.591 175.199 174.600 0.014 0.000 1.326 91 S CA -0.612 57.614 58.200 0.043 0.000 1.024 91 S CB 0.688 63.957 63.200 0.115 0.000 0.921 91 S HN 0.857 nan 8.310 nan 0.000 0.527 92 c N 1.156 119.725 118.600 -0.053 0.000 3.321 92 c HA 0.556 5.126 4.570 0.000 0.000 0.329 92 c C -0.923 173.077 174.090 -0.151 0.000 1.394 92 c CA -0.963 55.311 56.329 -0.091 0.000 1.291 92 c CB 0.431 42.953 42.510 0.020 0.000 1.606 92 c HN 0.960 nan 8.230 nan 0.000 0.463 93 H N 1.865 120.997 119.070 0.104 0.000 3.008 93 H HA 0.349 4.905 4.556 0.000 0.000 0.268 93 H C 0.452 175.827 175.328 0.079 0.000 1.323 93 H CA 0.560 56.669 56.048 0.102 0.000 1.401 93 H CB 0.902 30.721 29.762 0.095 0.000 1.556 93 H HN 0.740 nan 8.280 nan 0.000 0.502 94 S N 3.998 119.770 115.700 0.120 0.000 2.545 94 S HA 0.135 4.605 4.470 0.000 0.000 0.275 94 S C -1.458 173.175 174.600 0.055 0.000 1.299 94 S CA -1.331 56.917 58.200 0.079 0.000 1.048 94 S CB 0.920 64.140 63.200 0.034 0.000 0.938 94 S HN 0.400 nan 8.310 nan 0.000 0.496 95 P HA 0.148 nan 4.420 nan 0.000 0.255 95 P C 0.255 177.550 177.300 -0.008 0.000 1.248 95 P CA 0.238 63.368 63.100 0.050 0.000 0.807 95 P CB 0.261 32.048 31.700 0.145 0.000 1.150 96 V N -0.896 119.024 119.914 0.010 0.000 2.967 96 V HA 0.531 4.651 4.120 0.000 0.000 0.364 96 V C 0.184 176.214 176.094 -0.108 0.000 1.373 96 V CA -0.667 61.602 62.300 -0.053 0.000 1.193 96 V CB -0.263 31.624 31.823 0.108 0.000 1.236 96 V HN 0.040 nan 8.190 nan 0.000 0.582 97 A N 1.163 123.910 122.820 -0.120 0.000 2.546 97 A HA 0.453 4.773 4.320 0.000 0.000 0.243 97 A C -0.045 177.424 177.584 -0.191 0.000 1.063 97 A CA 0.287 52.259 52.037 -0.109 0.000 0.757 97 A CB 0.051 19.019 19.000 -0.053 0.000 0.991 97 A HN 0.594 nan 8.150 nan 0.000 0.503 98 L N 2.780 123.843 121.223 -0.267 0.000 2.319 98 L HA 0.178 4.518 4.340 0.000 0.000 0.280 98 L C 1.151 177.815 176.870 -0.343 0.000 1.099 98 L CA -0.332 54.229 54.840 -0.465 0.000 0.828 98 L CB 0.796 42.307 42.059 -0.913 0.000 1.150 98 L HN 0.846 nan 8.230 nan 0.000 0.442 99 E N 2.875 122.920 120.200 -0.258 0.000 2.094 99 E HA 0.162 4.512 4.350 0.000 0.000 0.193 99 E C 0.336 176.880 176.600 -0.092 0.000 0.950 99 E CA 0.541 56.872 56.400 -0.115 0.000 0.842 99 E CB 0.528 30.125 29.700 -0.172 0.000 0.816 99 E HN 0.453 nan 8.360 nan 0.000 0.465 100 R N 0.012 120.411 120.500 -0.168 0.000 2.561 100 R HA 0.391 4.731 4.340 0.000 0.000 0.266 100 R C -1.598 174.598 176.300 -0.174 0.000 1.091 100 R CA -0.337 55.700 56.100 -0.105 0.000 0.927 100 R CB 1.053 31.335 30.300 -0.030 0.000 1.240 100 R HN -0.079 nan 8.270 nan 0.000 0.449 101 I N 3.913 124.372 120.570 -0.186 0.000 2.355 101 I HA 0.462 4.632 4.170 0.000 0.000 0.288 101 I C -0.031 176.003 176.117 -0.138 0.000 0.999 101 I CA -0.685 60.424 61.300 -0.317 0.000 1.163 101 I CB 1.787 39.331 38.000 -0.759 0.000 1.316 101 I HN 0.358 nan 8.210 nan 0.000 0.454 102 R N 5.103 125.546 120.500 -0.095 0.000 2.346 102 R HA 0.382 4.722 4.340 0.000 0.000 0.311 102 R C -0.250 176.146 176.300 0.160 0.000 0.983 102 R CA -0.569 55.563 56.100 0.054 0.000 0.880 102 R CB 0.969 31.291 30.300 0.036 0.000 1.100 102 R HN 0.655 nan 8.270 nan 0.000 0.453 103 N N 1.669 120.542 118.700 0.289 0.000 2.622 103 N HA 0.032 4.772 4.740 0.000 0.000 0.304 103 N C -0.571 175.095 175.510 0.259 0.000 1.844 103 N CA -0.320 52.934 53.050 0.340 0.000 0.886 103 N CB 0.603 39.348 38.487 0.430 0.000 1.366 103 N HN 0.496 nan 8.380 nan 0.000 0.491 104 E N 0.234 120.591 120.200 0.261 0.000 2.299 104 E HA 0.195 4.545 4.350 0.000 0.000 0.193 104 E C 0.449 177.038 176.600 -0.018 0.000 0.998 104 E CA 0.344 56.810 56.400 0.109 0.000 0.851 104 E CB 0.218 29.979 29.700 0.102 0.000 0.795 104 E HN 0.540 nan 8.360 nan 0.000 0.492 105 A N 1.551 124.310 122.820 -0.101 0.000 2.484 105 A HA 0.091 4.411 4.320 0.000 0.000 0.268 105 A C 1.465 179.020 177.584 -0.047 0.000 1.114 105 A CA 0.189 52.106 52.037 -0.200 0.000 0.780 105 A CB -0.137 18.673 19.000 -0.317 0.000 1.061 105 A HN 0.286 nan 8.150 nan 0.000 0.505 106 T N -0.013 114.508 114.554 -0.056 0.000 2.962 106 T HA -0.158 4.192 4.350 0.000 0.000 0.270 106 T C 1.088 175.773 174.700 -0.025 0.000 1.088 106 T CA 1.319 63.402 62.100 -0.029 0.000 1.127 106 T CB -0.296 68.554 68.868 -0.029 0.000 0.883 106 T HN 0.750 nan 8.240 nan 0.000 0.493 107 D N 1.555 121.940 120.400 -0.025 0.000 2.371 107 D HA 0.091 4.731 4.640 0.000 0.000 0.221 107 D C 1.742 178.044 176.300 0.002 0.000 0.986 107 D CA 0.913 54.905 54.000 -0.013 0.000 0.899 107 D CB -0.837 39.960 40.800 -0.006 0.000 0.902 107 D HN 0.661 nan 8.370 nan 0.000 0.530 108 G N -0.407 108.413 108.800 0.033 0.000 2.176 108 G HA2 -0.248 3.712 3.960 0.000 0.000 0.232 108 G HA3 -0.248 3.712 3.960 0.000 0.000 0.232 108 G C 0.394 175.398 174.900 0.172 0.000 0.986 108 G CA 0.261 45.417 45.100 0.093 0.000 0.643 108 G HN 0.465 nan 8.290 nan 0.000 0.522 109 T N 1.824 116.465 114.554 0.146 0.000 2.888 109 T HA 0.481 4.831 4.350 0.000 0.000 0.301 109 T C 0.607 175.469 174.700 0.270 0.000 1.001 109 T CA 0.303 62.511 62.100 0.180 0.000 1.147 109 T CB 1.159 70.142 68.868 0.192 0.000 0.931 109 T HN 0.358 nan 8.240 nan 0.000 0.541 110 L N 3.457 124.742 121.223 0.104 0.000 2.295 110 L HA 0.472 4.812 4.340 0.000 0.000 0.285 110 L C 0.490 177.239 176.870 -0.202 0.000 1.035 110 L CA -0.669 54.166 54.840 -0.009 0.000 0.806 110 L CB 1.266 43.241 42.059 -0.140 0.000 1.214 110 L HN 0.473 nan 8.230 nan 0.000 0.426 111 K N 4.656 124.804 120.400 -0.421 0.000 2.292 111 K HA 0.528 4.848 4.320 0.000 0.000 0.270 111 K C -0.994 175.454 176.600 -0.255 0.000 1.062 111 K CA -0.423 55.542 56.287 -0.537 0.000 0.916 111 K CB 0.615 32.427 32.500 -1.148 0.000 1.166 111 K HN 0.493 nan 8.250 nan 0.000 0.458 112 I N 3.280 123.743 120.570 -0.180 0.000 2.359 112 I HA 0.192 4.362 4.170 0.000 0.000 0.294 112 I C -0.066 175.931 176.117 -0.200 0.000 0.987 112 I CA -0.615 60.560 61.300 -0.209 0.000 1.225 112 I CB 1.757 39.608 38.000 -0.248 0.000 1.366 112 I HN 0.512 nan 8.210 nan 0.000 0.466 113 Q N 6.296 125.905 119.800 -0.318 0.000 2.333 113 Q HA 0.623 4.963 4.340 0.000 0.000 0.265 113 Q C -1.186 174.536 176.000 -0.462 0.000 0.989 113 Q CA -0.710 54.743 55.803 -0.583 0.000 0.842 113 Q CB 1.986 30.316 28.738 -0.680 0.000 1.262 113 Q HN 0.640 nan 8.270 nan 0.000 0.451 114 V N 0.423 120.079 119.914 -0.431 0.000 3.103 114 V HA 0.515 4.635 4.120 0.000 0.000 0.318 114 V C 0.850 176.766 176.094 -0.297 0.000 1.114 114 V CA -0.044 62.062 62.300 -0.324 0.000 1.020 114 V CB 1.445 33.108 31.823 -0.266 0.000 1.085 114 V HN 0.883 nan 8.190 nan 0.000 0.446 115 S N 1.496 116.968 115.700 -0.381 0.000 2.453 115 S HA 0.034 4.504 4.470 0.000 0.000 0.231 115 S C 0.734 175.098 174.600 -0.394 0.000 1.005 115 S CA 0.878 58.634 58.200 -0.740 0.000 0.949 115 S CB -0.974 61.661 63.200 -0.941 0.000 0.774 115 S HN 1.011 nan 8.310 nan 0.000 0.510 116 L N -0.431 120.656 121.223 -0.226 0.000 2.469 116 L HA 0.642 4.982 4.340 0.000 0.000 0.253 116 L C -0.237 176.485 176.870 -0.246 0.000 1.143 116 L CA -0.800 53.912 54.840 -0.213 0.000 0.804 116 L CB -0.008 41.854 42.059 -0.328 0.000 1.214 116 L HN 0.019 nan 8.230 nan 0.000 0.476 117 Q N 0.790 120.418 119.800 -0.288 0.000 2.309 117 Q HA 0.616 4.956 4.340 0.000 0.000 0.270 117 Q C -1.354 174.485 176.000 -0.268 0.000 1.023 117 Q CA -0.363 55.238 55.803 -0.336 0.000 0.758 117 Q CB 2.057 30.603 28.738 -0.320 0.000 1.247 117 Q HN 0.549 nan 8.270 nan 0.000 0.455 118 I N 0.648 121.085 120.570 -0.220 0.000 2.440 118 I HA 0.412 4.582 4.170 0.000 0.000 0.294 118 I C 1.261 177.269 176.117 -0.182 0.000 0.995 118 I CA 0.168 61.372 61.300 -0.160 0.000 1.306 118 I CB 1.240 39.194 38.000 -0.077 0.000 1.407 118 I HN 0.883 nan 8.210 nan 0.000 0.501 119 G N 5.142 113.855 108.800 -0.145 0.000 2.159 119 G HA2 -0.171 3.789 3.960 0.000 0.000 0.256 119 G HA3 -0.171 3.789 3.960 0.000 0.000 0.256 119 G C -0.029 174.692 174.900 -0.298 0.000 0.977 119 G CA -0.348 44.671 45.100 -0.135 0.000 0.652 119 G HN 0.392 nan 8.290 nan 0.000 0.531 120 I N 0.113 120.465 120.570 -0.364 0.000 2.545 120 I HA 0.489 4.659 4.170 0.000 0.000 0.292 120 I C 0.332 176.310 176.117 -0.231 0.000 1.040 120 I CA -1.190 59.859 61.300 -0.419 0.000 1.068 120 I CB 1.625 39.249 38.000 -0.625 0.000 1.251 120 I HN -0.001 nan 8.210 nan 0.000 0.424 121 K N 1.921 122.224 120.400 -0.162 0.000 2.109 121 K HA 0.352 4.672 4.320 0.000 0.000 0.243 121 K C 1.243 177.794 176.600 -0.081 0.000 1.006 121 K CA -0.344 55.883 56.287 -0.101 0.000 0.917 121 K CB 1.210 33.670 32.500 -0.067 0.000 1.081 121 K HN 0.737 nan 8.250 nan 0.000 0.468 122 T N -2.116 112.399 114.554 -0.066 0.000 2.881 122 T HA -0.161 4.189 4.350 0.000 0.000 0.270 122 T C 1.046 175.731 174.700 -0.025 0.000 1.068 122 T CA 1.591 63.659 62.100 -0.052 0.000 1.131 122 T CB -0.382 68.450 68.868 -0.060 0.000 0.871 122 T HN 0.702 nan 8.240 nan 0.000 0.479 123 D N 1.083 121.472 120.400 -0.019 0.000 2.336 123 D HA 0.051 4.691 4.640 0.000 0.000 0.229 123 D C 0.456 176.767 176.300 0.017 0.000 1.061 123 D CA 0.183 54.182 54.000 -0.001 0.000 0.875 123 D CB -0.491 40.309 40.800 -0.000 0.000 0.904 123 D HN 0.440 nan 8.370 nan 0.000 0.525 124 D N -0.881 119.526 120.400 0.012 0.000 2.792 124 D HA -0.192 4.448 4.640 0.000 0.000 0.192 124 D C -0.104 176.229 176.300 0.055 0.000 1.007 124 D CA 1.274 55.297 54.000 0.040 0.000 1.020 124 D CB -1.985 38.869 40.800 0.090 0.000 1.089 124 D HN 0.521 nan 8.370 nan 0.000 0.438 125 S N 0.547 116.275 115.700 0.048 0.000 2.572 125 S HA 0.221 4.691 4.470 0.000 0.000 0.279 125 S C -0.013 174.626 174.600 0.064 0.000 1.341 125 S CA -0.193 58.068 58.200 0.101 0.000 1.043 125 S CB 0.902 64.137 63.200 0.058 0.000 0.887 125 S HN 0.155 nan 8.310 nan 0.000 0.516 126 H N 1.312 120.371 119.070 -0.020 0.000 2.742 126 H HA 0.569 5.125 4.556 0.000 0.000 0.302 126 H C -0.502 174.826 175.328 0.001 0.000 1.069 126 H CA 0.054 56.085 56.048 -0.029 0.000 1.446 126 H CB 0.646 30.407 29.762 -0.003 0.000 1.462 126 H HN 0.636 nan 8.280 nan 0.000 0.499 127 D N 3.733 124.159 120.400 0.043 0.000 2.478 127 D HA -0.035 4.605 4.640 0.000 0.000 0.240 127 D C 0.668 176.961 176.300 -0.012 0.000 1.364 127 D CA -0.719 53.285 54.000 0.006 0.000 0.987 127 D CB 0.450 41.206 40.800 -0.074 0.000 1.328 127 D HN 0.693 nan 8.370 nan 0.000 0.584 128 W N 3.360 124.659 121.300 -0.002 0.000 2.421 128 W HA -0.149 4.511 4.660 0.000 0.000 0.270 128 W C 0.838 177.354 176.519 -0.006 0.000 1.233 128 W CA 1.536 58.880 57.345 -0.002 0.000 1.226 128 W CB -1.370 28.103 29.460 0.021 0.000 1.121 128 W HN 0.406 nan 8.180 nan 0.000 0.579 129 T N -1.459 112.649 114.554 -0.743 0.000 3.113 129 T HA 0.091 4.441 4.350 0.000 0.000 0.256 129 T C 0.760 175.285 174.700 -0.291 0.000 1.131 129 T CA 0.334 62.026 62.100 -0.681 0.000 1.074 129 T CB 0.004 68.370 68.868 -0.836 0.000 0.944 129 T HN -0.163 nan 8.240 nan 0.000 0.516 130 K N 0.628 120.908 120.400 -0.199 0.000 2.258 130 K HA 0.748 5.068 4.320 0.000 0.000 0.236 130 K C -1.034 175.507 176.600 -0.100 0.000 1.008 130 K CA -0.970 55.244 56.287 -0.122 0.000 0.869 130 K CB 2.414 34.847 32.500 -0.113 0.000 1.171 130 K HN 0.266 nan 8.250 nan 0.000 0.447 131 L N 0.696 121.868 121.223 -0.085 0.000 2.472 131 L HA 0.497 4.837 4.340 0.000 0.000 0.260 131 L C -1.330 175.489 176.870 -0.085 0.000 0.963 131 L CA -0.705 54.066 54.840 -0.114 0.000 0.829 131 L CB 2.026 44.006 42.059 -0.130 0.000 1.348 131 L HN 0.662 nan 8.230 nan 0.000 0.408 132 R N 3.109 123.530 120.500 -0.131 0.000 2.494 132 R HA 0.626 4.966 4.340 0.000 0.000 0.305 132 R C -1.872 174.359 176.300 -0.115 0.000 0.959 132 R CA -0.645 55.387 56.100 -0.113 0.000 0.864 132 R CB 1.473 31.691 30.300 -0.136 0.000 1.159 132 R HN 0.613 nan 8.270 nan 0.000 0.446 133 Y N 0.609 120.776 120.300 -0.221 0.000 2.576 133 Y HA 0.563 5.113 4.550 0.000 0.000 0.346 133 Y C -0.732 175.112 175.900 -0.092 0.000 1.018 133 Y CA -1.929 56.030 58.100 -0.235 0.000 1.050 133 Y CB 1.580 39.804 38.460 -0.393 0.000 1.280 133 Y HN 0.547 nan 8.280 nan 0.000 0.474 134 M N 3.680 123.251 119.600 -0.047 0.000 2.156 134 M HA 0.210 4.690 4.480 0.000 0.000 0.345 134 M C -1.114 175.174 176.300 -0.020 0.000 1.398 134 M CA -0.027 55.237 55.300 -0.060 0.000 1.148 134 M CB -0.112 32.512 32.600 0.040 0.000 1.663 134 M HN 0.714 nan 8.290 nan 0.000 0.464 135 D N 4.888 125.198 120.400 -0.150 0.000 2.467 135 D HA 0.253 4.893 4.640 0.000 0.000 0.220 135 D C 0.115 176.435 176.300 0.032 0.000 1.103 135 D CA 0.338 54.329 54.000 -0.016 0.000 0.886 135 D CB 0.069 40.798 40.800 -0.117 0.000 1.025 135 D HN 0.958 nan 8.370 nan 0.000 0.514 136 N N 1.749 120.487 118.700 0.063 0.000 3.267 136 N HA -0.334 4.406 4.740 0.000 0.000 0.194 136 N C 0.948 176.475 175.510 0.029 0.000 0.368 136 N CA 1.476 54.557 53.050 0.053 0.000 2.017 136 N CB -0.889 37.643 38.487 0.076 0.000 1.401 136 N HN 0.476 nan 8.380 nan 0.000 0.383 137 H N -0.344 118.727 119.070 0.002 0.000 2.615 137 H HA 0.345 4.901 4.556 0.000 0.000 0.275 137 H C -0.098 175.224 175.328 -0.010 0.000 0.981 137 H CA 0.811 56.858 56.048 -0.002 0.000 1.252 137 H CB 0.452 30.210 29.762 -0.006 0.000 1.447 137 H HN 0.183 nan 8.280 nan 0.000 0.498 138 M N 1.395 121.065 119.600 0.116 0.000 2.528 138 M HA 0.362 4.842 4.480 0.000 0.000 0.321 138 M C -2.487 173.781 176.300 -0.054 0.000 1.153 138 M CA -2.473 52.848 55.300 0.035 0.000 0.951 138 M CB 1.686 34.290 32.600 0.007 0.000 1.705 138 M HN -0.128 nan 8.290 nan 0.000 0.451 139 P HA 0.401 nan 4.420 nan 0.000 0.271 139 P C -1.261 175.883 177.300 -0.261 0.000 1.218 139 P CA -0.281 62.710 63.100 -0.181 0.000 0.780 139 P CB 0.661 32.298 31.700 -0.106 0.000 0.901 140 A N 1.679 124.195 122.820 -0.507 0.000 2.469 140 A HA 0.584 4.904 4.320 0.000 0.000 0.299 140 A C -0.982 176.396 177.584 -0.343 0.000 1.098 140 A CA -0.572 51.198 52.037 -0.444 0.000 0.737 140 A CB 0.886 19.588 19.000 -0.496 0.000 1.312 140 A HN 0.376 nan 8.150 nan 0.000 0.414 141 D N 0.487 120.840 120.400 -0.077 0.000 2.255 141 D HA 0.649 5.289 4.640 0.000 0.000 0.249 141 D C 0.049 176.478 176.300 0.215 0.000 1.078 141 D CA 0.725 54.747 54.000 0.037 0.000 0.896 141 D CB 1.744 42.546 40.800 0.002 0.000 1.194 141 D HN 0.828 nan 8.370 nan 0.000 0.429 142 A N 1.672 124.612 122.820 0.200 0.000 2.566 142 A HA 0.493 4.813 4.320 0.000 0.000 0.292 142 A C -0.670 176.964 177.584 0.084 0.000 1.112 142 A CA -0.769 51.395 52.037 0.211 0.000 0.707 142 A CB 1.367 20.546 19.000 0.298 0.000 1.302 142 A HN 0.312 nan 8.150 nan 0.000 0.409 143 E N 0.317 120.564 120.200 0.078 0.000 2.331 143 E HA 0.188 4.538 4.350 0.000 0.000 0.272 143 E C 0.782 177.397 176.600 0.024 0.000 1.036 143 E CA -0.350 56.063 56.400 0.021 0.000 0.864 143 E CB 1.450 31.161 29.700 0.018 0.000 1.035 143 E HN 0.675 nan 8.360 nan 0.000 0.408 144 R N 3.176 123.665 120.500 -0.019 0.000 2.115 144 R HA -0.069 4.271 4.340 0.000 0.000 0.226 144 R C 1.702 178.031 176.300 0.047 0.000 1.100 144 R CA 1.880 57.984 56.100 0.006 0.000 0.980 144 R CB -0.538 29.762 30.300 -0.000 0.000 0.875 144 R HN 0.532 nan 8.270 nan 0.000 0.445 145 A N -0.122 122.720 122.820 0.036 0.000 1.978 145 A HA -0.018 4.302 4.320 0.000 0.000 0.220 145 A C 2.263 179.900 177.584 0.088 0.000 1.170 145 A CA 1.513 53.586 52.037 0.059 0.000 0.636 145 A CB -1.198 17.821 19.000 0.032 0.000 0.810 145 A HN 0.536 nan 8.150 nan 0.000 0.448 146 G N -1.133 107.728 108.800 0.102 0.000 2.650 146 G HA2 0.241 4.201 3.960 0.000 0.000 0.214 146 G HA3 0.241 4.201 3.960 0.000 0.000 0.214 146 G C 0.558 175.604 174.900 0.243 0.000 1.136 146 G CA 0.270 45.462 45.100 0.153 0.000 0.789 146 G HN 0.459 nan 8.290 nan 0.000 0.536 147 L N 1.592 122.921 121.223 0.177 0.000 2.410 147 L HA 0.554 4.894 4.340 0.000 0.000 0.273 147 L C -0.524 176.454 176.870 0.181 0.000 1.152 147 L CA -0.596 54.318 54.840 0.124 0.000 0.855 147 L CB 0.272 42.350 42.059 0.033 0.000 1.129 147 L HN 0.180 nan 8.230 nan 0.000 0.463 148 F N 3.560 123.530 119.950 0.034 0.000 2.613 148 F HA 0.838 5.365 4.527 0.000 0.000 0.310 148 F C -1.449 174.347 175.800 -0.007 0.000 1.085 148 F CA -1.162 56.843 58.000 0.008 0.000 0.945 148 F CB 1.306 40.309 39.000 0.004 0.000 1.298 148 F HN 0.134 nan 8.300 nan 0.000 0.455 149 V N 2.798 122.793 119.914 0.135 0.000 2.638 149 V HA 0.776 4.896 4.120 0.000 0.000 0.306 149 V C -0.816 175.349 176.094 0.118 0.000 1.052 149 V CA -0.809 61.509 62.300 0.031 0.000 0.885 149 V CB 1.999 33.792 31.823 -0.051 0.000 0.999 149 V HN 1.017 nan 8.190 nan 0.000 0.424 150 R N 1.359 121.923 120.500 0.107 0.000 2.643 150 R HA 0.772 5.112 4.340 0.000 0.000 0.269 150 R C -0.167 176.171 176.300 0.064 0.000 1.037 150 R CA -0.244 55.916 56.100 0.099 0.000 0.894 150 R CB 2.034 32.421 30.300 0.146 0.000 1.238 150 R HN 0.640 nan 8.270 nan 0.000 0.459 151 T N -1.505 113.083 114.554 0.057 0.000 3.166 151 T HA 0.100 4.450 4.350 0.000 0.000 0.182 151 T C 1.528 176.270 174.700 0.071 0.000 0.810 151 T CA 0.660 62.803 62.100 0.071 0.000 1.441 151 T CB -0.691 68.225 68.868 0.081 0.000 2.201 151 T HN 0.593 nan 8.240 nan 0.000 0.414 152 S N 1.129 116.868 115.700 0.064 0.000 2.503 152 S HA 0.663 5.133 4.470 0.000 0.000 0.217 152 S C 0.648 175.271 174.600 0.038 0.000 0.999 152 S CA -0.037 58.193 58.200 0.049 0.000 0.914 152 S CB -0.281 62.946 63.200 0.045 0.000 0.782 152 S HN 1.078 nan 8.310 nan 0.000 0.520 153 A N 1.060 123.904 122.820 0.040 0.000 2.602 153 A HA 0.796 5.116 4.320 0.000 0.000 0.290 153 A C -3.288 174.318 177.584 0.036 0.000 1.114 153 A CA -1.947 50.107 52.037 0.029 0.000 0.683 153 A CB 0.223 19.238 19.000 0.025 0.000 1.281 153 A HN 0.144 nan 8.150 nan 0.000 0.416 154 P HA 0.333 nan 4.420 nan 0.000 0.269 154 P C -0.530 176.794 177.300 0.039 0.000 1.209 154 P CA -0.057 63.067 63.100 0.040 0.000 0.776 154 P CB 0.269 31.983 31.700 0.022 0.000 0.876 155 c N 1.560 120.185 118.600 0.042 0.000 2.351 155 c HA 0.419 4.989 4.570 0.000 0.000 0.359 155 c C 0.573 174.675 174.090 0.020 0.000 1.193 155 c CA -0.096 56.244 56.329 0.019 0.000 2.270 155 c CB 0.746 43.249 42.510 -0.012 0.000 2.369 155 c HN 0.469 nan 8.230 nan 0.000 0.553 156 T N 2.721 117.280 114.554 0.010 0.000 2.738 156 T HA 0.366 4.716 4.350 0.000 0.000 0.298 156 T C -0.061 174.632 174.700 -0.010 0.000 0.962 156 T CA 0.167 62.272 62.100 0.009 0.000 0.972 156 T CB -0.122 68.754 68.868 0.013 0.000 0.928 156 T HN 0.364 nan 8.240 nan 0.000 0.474 157 I N 3.916 124.481 120.570 -0.008 0.000 2.436 157 I HA 0.115 4.285 4.170 0.000 0.000 0.289 157 I C 1.835 177.927 176.117 -0.043 0.000 1.083 157 I CA -0.204 61.077 61.300 -0.033 0.000 1.372 157 I CB 1.019 39.010 38.000 -0.016 0.000 1.408 157 I HN 0.722 nan 8.210 nan 0.000 0.516 158 T N 1.255 115.758 114.554 -0.084 0.000 3.037 158 T HA 0.315 4.665 4.350 0.000 0.000 0.252 158 T C 0.705 175.322 174.700 -0.139 0.000 1.073 158 T CA 0.097 62.143 62.100 -0.091 0.000 1.091 158 T CB 0.403 69.224 68.868 -0.078 0.000 0.935 158 T HN 0.724 nan 8.240 nan 0.000 0.488 159 G N 0.838 109.499 108.800 -0.231 0.000 2.733 159 G HA2 0.507 4.467 3.960 0.000 0.000 0.297 159 G HA3 0.507 4.467 3.960 0.000 0.000 0.297 159 G C -1.228 173.510 174.900 -0.269 0.000 1.452 159 G CA -0.437 44.484 45.100 -0.298 0.000 0.940 159 G HN 0.502 nan 8.290 nan 0.000 0.547 160 T N -1.237 113.381 114.554 0.106 0.000 2.971 160 T HA 0.732 5.082 4.350 0.000 0.000 0.304 160 T C -0.794 174.158 174.700 0.419 0.000 1.038 160 T CA -0.794 61.451 62.100 0.243 0.000 1.007 160 T CB 2.044 70.979 68.868 0.112 0.000 1.055 160 T HN 1.165 nan 8.240 nan 0.000 0.451 161 M N 2.769 122.620 119.600 0.418 0.000 2.331 161 M HA 0.546 5.026 4.480 0.000 0.000 0.249 161 M C 0.356 176.763 176.300 0.178 0.000 1.010 161 M CA 1.212 56.625 55.300 0.187 0.000 0.939 161 M CB 0.808 33.418 32.600 0.017 0.000 2.126 161 M HN 1.605 nan 8.290 nan 0.000 0.472 162 G N 3.459 112.260 108.800 0.002 0.000 2.622 162 G HA2 -0.297 3.663 3.960 0.000 0.000 0.307 162 G HA3 -0.297 3.663 3.960 0.000 0.000 0.307 162 G C 0.536 175.393 174.900 -0.072 0.000 1.226 162 G CA 0.472 45.577 45.100 0.009 0.000 0.997 162 G HN 0.890 nan 8.290 nan 0.000 0.551 163 H N 0.391 119.487 119.070 0.043 0.000 2.556 163 H HA 0.234 4.790 4.556 0.000 0.000 0.268 163 H C 0.611 175.590 175.328 -0.583 0.000 0.996 163 H CA 0.963 56.809 56.048 -0.335 0.000 1.157 163 H CB -0.124 29.315 29.762 -0.539 0.000 1.355 163 H HN 0.233 nan 8.280 nan 0.000 0.597 164 F N 0.435 120.454 119.950 0.116 0.000 2.469 164 F HA 0.454 4.981 4.527 0.000 0.000 0.332 164 F C 0.128 176.012 175.800 0.140 0.000 1.103 164 F CA -0.816 57.263 58.000 0.133 0.000 0.979 164 F CB 1.616 40.759 39.000 0.237 0.000 1.137 164 F HN -0.247 nan 8.300 nan 0.000 0.463 165 I N 3.791 124.436 120.570 0.126 0.000 2.582 165 I HA 0.368 4.538 4.170 0.000 0.000 0.292 165 I C -1.090 174.915 176.117 -0.187 0.000 1.066 165 I CA -0.556 60.710 61.300 -0.057 0.000 1.053 165 I CB 2.084 40.023 38.000 -0.102 0.000 1.241 165 I HN 0.355 nan 8.210 nan 0.000 0.421 166 L N 5.589 126.610 121.223 -0.336 0.000 2.296 166 L HA 0.863 5.203 4.340 0.000 0.000 0.286 166 L C -0.172 176.579 176.870 -0.198 0.000 1.023 166 L CA -0.468 54.173 54.840 -0.331 0.000 0.812 166 L CB 1.588 43.348 42.059 -0.498 0.000 1.223 166 L HN 0.740 nan 8.230 nan 0.000 0.421 167 A N 4.126 126.862 122.820 -0.140 0.000 2.515 167 A HA 0.715 5.035 4.320 0.000 0.000 0.298 167 A C -0.947 176.601 177.584 -0.060 0.000 1.059 167 A CA -0.757 51.222 52.037 -0.098 0.000 0.698 167 A CB 1.717 20.650 19.000 -0.112 0.000 1.289 167 A HN 0.719 nan 8.150 nan 0.000 0.404 168 R N 0.865 121.347 120.500 -0.029 0.000 2.246 168 R HA 0.488 4.828 4.340 0.000 0.000 0.332 168 R C -1.307 174.999 176.300 0.010 0.000 0.974 168 R CA -0.183 55.924 56.100 0.011 0.000 0.837 168 R CB 1.029 31.342 30.300 0.022 0.000 1.145 168 R HN 0.699 nan 8.270 nan 0.000 0.467 169 c N 4.538 123.148 118.600 0.016 0.000 2.411 169 c HA 0.546 5.116 4.570 0.000 0.000 0.330 169 c C -1.708 172.484 174.090 0.171 0.000 1.224 169 c CA -1.593 54.740 56.329 0.007 0.000 1.770 169 c CB 1.702 44.076 42.510 -0.228 0.000 2.297 169 c HN 0.615 nan 8.230 nan 0.000 0.507 170 P HA 0.155 nan 4.420 nan 0.000 0.277 170 P C -0.877 176.533 177.300 0.183 0.000 1.271 170 P CA -0.471 62.703 63.100 0.124 0.000 0.795 170 P CB 0.529 32.272 31.700 0.071 0.000 1.101 171 K N -0.071 120.372 120.400 0.071 0.000 2.511 171 K HA 0.355 4.675 4.320 0.000 0.000 0.280 171 K C 0.229 176.855 176.600 0.044 0.000 1.008 171 K CA 0.533 56.822 56.287 0.004 0.000 1.050 171 K CB -0.467 31.998 32.500 -0.058 0.000 0.889 171 K HN 0.774 nan 8.250 nan 0.000 0.484 172 G N 2.293 111.113 108.800 0.033 0.000 2.600 172 G HA2 0.186 4.146 3.960 0.000 0.000 0.293 172 G HA3 0.186 4.146 3.960 0.000 0.000 0.293 172 G C -0.741 174.183 174.900 0.039 0.000 1.408 172 G CA -0.517 44.617 45.100 0.057 0.000 0.782 172 G HN 0.554 nan 8.290 nan 0.000 0.482 173 E N -0.767 119.482 120.200 0.083 0.000 2.514 173 E HA 0.161 4.511 4.350 0.000 0.000 0.215 173 E C 0.763 177.442 176.600 0.130 0.000 0.946 173 E CA 0.695 57.160 56.400 0.107 0.000 1.038 173 E CB 1.383 31.142 29.700 0.098 0.000 1.069 173 E HN 0.665 nan 8.360 nan 0.000 0.503 174 T N -1.504 113.135 114.554 0.143 0.000 2.901 174 T HA 0.719 5.069 4.350 0.000 0.000 0.293 174 T C -0.659 174.148 174.700 0.179 0.000 1.084 174 T CA -0.834 61.363 62.100 0.163 0.000 1.008 174 T CB 2.085 71.018 68.868 0.109 0.000 1.170 174 T HN -0.018 nan 8.240 nan 0.000 0.509 175 L N 1.022 122.341 121.223 0.159 0.000 2.406 175 L HA 0.684 5.024 4.340 0.000 0.000 0.272 175 L C -1.005 175.881 176.870 0.026 0.000 0.980 175 L CA -0.204 54.676 54.840 0.067 0.000 0.831 175 L CB 2.178 44.216 42.059 -0.035 0.000 1.253 175 L HN 0.970 nan 8.230 nan 0.000 0.406 176 T N 3.770 118.333 114.554 0.015 0.000 2.807 176 T HA 0.635 4.985 4.350 0.000 0.000 0.279 176 T C -0.890 173.761 174.700 -0.080 0.000 0.993 176 T CA -0.429 61.675 62.100 0.008 0.000 0.970 176 T CB 1.834 70.761 68.868 0.098 0.000 0.950 176 T HN 0.243 nan 8.240 nan 0.000 0.441 177 V N 2.409 122.215 119.914 -0.181 0.000 2.531 177 V HA 0.896 5.016 4.120 0.000 0.000 0.301 177 V C 0.417 176.234 176.094 -0.462 0.000 1.034 177 V CA -0.476 61.633 62.300 -0.318 0.000 0.865 177 V CB 1.697 33.368 31.823 -0.252 0.000 0.995 177 V HN 1.090 nan 8.190 nan 0.000 0.424 178 G N 3.117 111.338 108.800 -0.965 0.000 2.766 178 G HA2 0.921 4.881 3.960 0.000 0.000 0.288 178 G HA3 0.921 4.881 3.960 0.000 0.000 0.288 178 G C -1.503 173.036 174.900 -0.602 0.000 1.408 178 G CA -0.626 43.897 45.100 -0.962 0.000 0.852 178 G HN 0.974 nan 8.290 nan 0.000 0.487 179 F N -2.096 117.670 119.950 -0.306 0.000 2.773 179 F HA 0.782 5.309 4.527 0.000 0.000 0.314 179 F C -1.000 174.829 175.800 0.048 0.000 1.160 179 F CA -1.107 56.850 58.000 -0.071 0.000 0.920 179 F CB 1.506 40.418 39.000 -0.147 0.000 1.323 179 F HN 0.499 nan 8.300 nan 0.000 0.457 180 T N 1.976 116.502 114.554 -0.047 0.000 2.770 180 T HA 0.369 4.718 4.350 0.000 0.000 0.283 180 T C -0.754 173.895 174.700 -0.084 0.000 0.988 180 T CA -0.514 61.492 62.100 -0.156 0.000 0.957 180 T CB 1.007 69.861 68.868 -0.023 0.000 0.930 180 T HN 0.758 nan 8.240 nan 0.000 0.443 181 D N 1.782 122.059 120.400 -0.205 0.000 2.398 181 D HA 0.176 4.816 4.640 0.000 0.000 0.264 181 D C 1.252 177.612 176.300 0.099 0.000 1.263 181 D CA -0.565 53.418 54.000 -0.028 0.000 1.037 181 D CB 0.102 40.868 40.800 -0.056 0.000 1.101 181 D HN 0.250 nan 8.370 nan 0.000 0.551 182 S N -1.023 114.799 115.700 0.203 0.000 2.382 182 S HA -0.141 4.329 4.470 0.000 0.000 0.228 182 S C 1.572 176.227 174.600 0.092 0.000 1.027 182 S CA 0.968 59.260 58.200 0.153 0.000 0.991 182 S CB -0.384 62.923 63.200 0.178 0.000 0.823 182 S HN 0.461 nan 8.310 nan 0.000 0.469 183 R N 1.178 121.732 120.500 0.090 0.000 2.325 183 R HA 0.233 4.573 4.340 0.000 0.000 0.214 183 R C 0.141 176.447 176.300 0.010 0.000 0.961 183 R CA 0.081 56.212 56.100 0.050 0.000 1.086 183 R CB -0.244 30.093 30.300 0.061 0.000 1.037 183 R HN 0.271 nan 8.270 nan 0.000 0.493 184 K N 0.171 120.571 120.400 -0.001 0.000 3.274 184 K HA -0.153 4.167 4.320 0.000 0.000 0.300 184 K C -0.327 176.222 176.600 -0.085 0.000 1.230 184 K CA 0.690 56.957 56.287 -0.033 0.000 0.884 184 K CB -0.855 31.630 32.500 -0.024 0.000 1.242 184 K HN 0.183 nan 8.250 nan 0.000 0.467 185 I N 1.312 121.810 120.570 -0.121 0.000 2.371 185 I HA 0.075 4.245 4.170 0.000 0.000 0.290 185 I C 1.012 176.870 176.117 -0.432 0.000 1.028 185 I CA 0.022 61.175 61.300 -0.245 0.000 1.345 185 I CB 1.343 39.206 38.000 -0.229 0.000 1.407 185 I HN -0.014 nan 8.210 nan 0.000 0.501 186 S N 7.054 122.512 115.700 -0.402 0.000 2.545 186 S HA 0.289 4.759 4.470 0.000 0.000 0.275 186 S C -0.413 173.825 174.600 -0.603 0.000 1.299 186 S CA -0.267 57.703 58.200 -0.383 0.000 1.048 186 S CB 0.101 63.207 63.200 -0.156 0.000 0.938 186 S HN 0.478 nan 8.310 nan 0.000 0.496 187 H N 2.202 121.008 119.070 -0.440 0.000 2.589 187 H HA 0.517 5.073 4.556 0.000 0.000 0.351 187 H C -0.430 174.775 175.328 -0.206 0.000 1.074 187 H CA -0.570 55.261 56.048 -0.361 0.000 1.203 187 H CB 1.729 31.151 29.762 -0.568 0.000 1.558 187 H HN 0.689 nan 8.280 nan 0.000 0.522 188 S N 1.588 117.302 115.700 0.023 0.000 2.588 188 S HA 0.486 4.956 4.470 0.000 0.000 0.275 188 S C -0.805 173.804 174.600 0.015 0.000 1.130 188 S CA -0.803 57.397 58.200 -0.000 0.000 0.855 188 S CB 2.069 65.327 63.200 0.097 0.000 1.116 188 S HN 0.664 nan 8.310 nan 0.000 0.472 189 c N 2.397 120.987 118.600 -0.016 0.000 2.397 189 c HA 0.801 5.371 4.570 0.000 0.000 0.325 189 c C -0.469 173.646 174.090 0.042 0.000 1.201 189 c CA 0.097 56.434 56.329 0.012 0.000 1.377 189 c CB 0.239 42.737 42.510 -0.019 0.000 2.038 189 c HN 0.972 nan 8.230 nan 0.000 0.457 190 T N 5.562 120.173 114.554 0.095 0.000 2.779 190 T HA 0.502 4.852 4.350 0.000 0.000 0.280 190 T C -0.783 174.035 174.700 0.196 0.000 0.987 190 T CA -0.085 62.084 62.100 0.115 0.000 0.966 190 T CB 0.492 69.402 68.868 0.071 0.000 0.933 190 T HN 0.749 nan 8.240 nan 0.000 0.442 191 H N 3.070 122.142 119.070 0.003 0.000 2.572 191 H HA 0.335 4.891 4.556 0.000 0.000 0.359 191 H C -2.465 172.914 175.328 0.085 0.000 1.134 191 H CA -2.358 53.706 56.048 0.028 0.000 1.187 191 H CB 2.393 32.161 29.762 0.011 0.000 1.597 191 H HN 0.336 nan 8.280 nan 0.000 0.524 192 P HA 0.064 nan 4.420 nan 0.000 0.276 192 P C -0.994 176.474 177.300 0.280 0.000 1.253 192 P CA 0.229 63.427 63.100 0.164 0.000 0.766 192 P CB 0.025 31.778 31.700 0.087 0.000 0.845 193 F N 3.458 123.471 119.950 0.104 0.000 2.653 193 F HA 0.267 4.794 4.527 0.000 0.000 0.327 193 F C -0.664 175.222 175.800 0.143 0.000 1.195 193 F CA -1.016 57.053 58.000 0.117 0.000 0.993 193 F CB 1.233 40.285 39.000 0.086 0.000 1.259 193 F HN 0.307 nan 8.300 nan 0.000 0.478 194 H N 4.690 123.476 119.070 -0.473 0.000 3.015 194 H HA 0.258 4.814 4.556 0.000 0.000 0.268 194 H C -1.267 173.725 175.328 -0.560 0.000 1.113 194 H CA 0.434 56.257 56.048 -0.374 0.000 1.479 194 H CB 0.080 29.692 29.762 -0.251 0.000 1.493 194 H HN 0.643 nan 8.280 nan 0.000 0.486 195 H N 3.990 122.645 119.070 -0.692 0.000 2.638 195 H HA 0.306 4.862 4.556 0.000 0.000 0.317 195 H C -1.223 173.832 175.328 -0.455 0.000 1.006 195 H CA -0.725 55.056 56.048 -0.445 0.000 1.222 195 H CB 0.651 30.414 29.762 0.002 0.000 1.419 195 H HN 0.689 nan 8.280 nan 0.000 0.489 196 D N 6.686 126.606 120.400 -0.800 0.000 2.752 196 D HA 0.147 4.787 4.640 0.000 0.000 0.242 196 D C -2.724 173.305 176.300 -0.453 0.000 1.295 196 D CA -1.227 52.434 54.000 -0.564 0.000 0.846 196 D CB 0.979 41.530 40.800 -0.415 0.000 1.454 196 D HN 0.390 nan 8.370 nan 0.000 0.535 197 P HA 0.277 nan 4.420 nan 0.000 0.268 197 P C -2.231 174.954 177.300 -0.191 0.000 1.204 197 P CA -0.836 62.090 63.100 -0.291 0.000 0.768 197 P CB 0.011 31.572 31.700 -0.231 0.000 0.842 198 P HA 0.033 nan 4.420 nan 0.000 0.272 198 P C -0.166 177.064 177.300 -0.116 0.000 1.230 198 P CA -0.274 62.762 63.100 -0.108 0.000 0.788 198 P CB 0.549 32.206 31.700 -0.071 0.000 0.949 199 V N 3.187 123.032 119.914 -0.116 0.000 2.585 199 V HA 0.040 4.160 4.120 0.000 0.000 0.296 199 V C 0.260 176.312 176.094 -0.070 0.000 1.035 199 V CA -0.276 61.952 62.300 -0.120 0.000 1.084 199 V CB -0.283 31.472 31.823 -0.112 0.000 0.953 199 V HN 0.272 nan 8.190 nan 0.000 0.483 200 I N 8.021 128.555 120.570 -0.059 0.000 2.291 200 I HA 0.549 4.719 4.170 0.000 0.000 0.292 200 I C 0.923 177.082 176.117 0.070 0.000 1.064 200 I CA 1.390 62.696 61.300 0.010 0.000 1.269 200 I CB -0.165 37.853 38.000 0.029 0.000 1.418 200 I HN 1.036 nan 8.210 nan 0.000 0.485 201 G N 7.784 116.609 108.800 0.043 0.000 2.481 201 G HA2 -0.231 3.729 3.960 0.000 0.000 0.230 201 G HA3 -0.231 3.729 3.960 0.000 0.000 0.230 201 G C 0.397 175.318 174.900 0.035 0.000 1.210 201 G CA -0.454 44.673 45.100 0.045 0.000 0.936 201 G HN 0.564 nan 8.290 nan 0.000 0.583 202 R N 0.759 121.276 120.500 0.028 0.000 2.565 202 R HA 0.361 4.701 4.340 0.000 0.000 0.347 202 R C -0.195 176.074 176.300 -0.052 0.000 1.010 202 R CA 0.070 56.176 56.100 0.010 0.000 1.126 202 R CB 0.966 31.285 30.300 0.033 0.000 1.331 202 R HN 0.495 nan 8.270 nan 0.000 0.552 203 E N 0.956 121.153 120.200 -0.005 0.000 2.260 203 E HA 0.219 4.569 4.350 0.000 0.000 0.266 203 E C -1.162 175.497 176.600 0.099 0.000 0.887 203 E CA -0.599 55.801 56.400 -0.001 0.000 0.777 203 E CB 2.149 31.846 29.700 -0.004 0.000 1.205 203 E HN -0.110 nan 8.360 nan 0.000 0.414 204 K N 3.724 124.113 120.400 -0.017 0.000 2.183 204 K HA 0.213 4.533 4.320 0.000 0.000 0.272 204 K C -0.643 175.875 176.600 -0.136 0.000 1.113 204 K CA -0.224 55.989 56.287 -0.123 0.000 0.949 204 K CB -0.148 32.259 32.500 -0.155 0.000 1.365 204 K HN 0.284 nan 8.250 nan 0.000 0.420 205 F N -1.413 118.406 119.950 -0.219 0.000 2.497 205 F HA 0.451 4.978 4.527 0.000 0.000 0.331 205 F C 0.873 176.497 175.800 -0.294 0.000 1.060 205 F CA -0.812 57.053 58.000 -0.224 0.000 0.989 205 F CB 0.691 39.640 39.000 -0.085 0.000 1.245 205 F HN 0.288 nan 8.300 nan 0.000 0.486 206 H N -0.264 118.874 119.070 0.113 0.000 2.316 206 H HA 0.196 4.752 4.556 0.000 0.000 0.314 206 H C 0.642 176.020 175.328 0.083 0.000 1.057 206 H CA 1.086 57.148 56.048 0.025 0.000 1.402 206 H CB -0.392 29.394 29.762 0.040 0.000 1.443 206 H HN 0.635 nan 8.280 nan 0.000 0.559 207 S N 1.970 117.867 115.700 0.330 0.000 2.541 207 S HA 0.294 4.764 4.470 0.000 0.000 0.283 207 S C 0.037 174.837 174.600 0.334 0.000 1.196 207 S CA -1.188 57.161 58.200 0.248 0.000 1.062 207 S CB 1.465 64.763 63.200 0.162 0.000 1.009 207 S HN 0.456 nan 8.310 nan 0.000 0.502 208 R N 1.674 122.322 120.500 0.247 0.000 2.401 208 R HA 0.467 4.807 4.340 0.000 0.000 0.299 208 R C -2.437 173.914 176.300 0.086 0.000 1.064 208 R CA -1.128 55.111 56.100 0.230 0.000 1.000 208 R CB -0.792 29.611 30.300 0.171 0.000 0.973 208 R HN 0.442 nan 8.270 nan 0.000 0.438 209 P HA 0.136 nan 4.420 nan 0.000 0.282 209 P C -0.304 176.985 177.300 -0.018 0.000 1.259 209 P CA -0.664 62.405 63.100 -0.051 0.000 0.826 209 P CB 1.318 32.920 31.700 -0.163 0.000 1.064 210 Q N -0.616 119.192 119.800 0.013 0.000 2.083 210 Q HA -0.074 4.266 4.340 0.000 0.000 0.198 210 Q C 0.800 176.838 176.000 0.064 0.000 0.969 210 Q CA 1.136 56.961 55.803 0.037 0.000 0.838 210 Q CB 0.062 28.827 28.738 0.045 0.000 0.900 210 Q HN 0.589 nan 8.270 nan 0.000 0.436 211 H N -1.215 117.832 119.070 -0.038 0.000 2.622 211 H HA 0.577 5.133 4.556 0.000 0.000 0.363 211 H C -0.676 174.612 175.328 -0.067 0.000 1.151 211 H CA 0.219 56.242 56.048 -0.042 0.000 1.184 211 H CB 1.860 31.602 29.762 -0.033 0.000 1.643 211 H HN 0.251 nan 8.280 nan 0.000 0.531 212 G N 2.951 111.255 108.800 -0.827 0.000 2.323 212 G HA2 0.046 4.006 3.960 0.000 0.000 0.291 212 G HA3 0.046 4.006 3.960 0.000 0.000 0.291 212 G C -1.551 173.118 174.900 -0.385 0.000 1.278 212 G CA -0.972 43.721 45.100 -0.679 0.000 0.860 212 G HN 0.602 nan 8.290 nan 0.000 0.504 213 K N 0.913 121.163 120.400 -0.251 0.000 2.379 213 K HA 0.237 4.557 4.320 0.000 0.000 0.284 213 K C -0.234 176.308 176.600 -0.097 0.000 1.044 213 K CA 0.032 56.237 56.287 -0.137 0.000 0.974 213 K CB 0.357 32.795 32.500 -0.103 0.000 0.962 213 K HN 0.439 nan 8.250 nan 0.000 0.474 214 E N 4.912 125.076 120.200 -0.061 0.000 2.129 214 E HA 0.124 4.474 4.350 0.000 0.000 0.283 214 E C -0.596 175.989 176.600 -0.024 0.000 1.080 214 E CA -0.133 56.245 56.400 -0.036 0.000 0.867 214 E CB 0.753 30.441 29.700 -0.021 0.000 1.056 214 E HN 0.388 nan 8.360 nan 0.000 0.404 215 L N 5.206 126.420 121.223 -0.016 0.000 2.346 215 L HA 0.438 4.778 4.340 0.000 0.000 0.274 215 L C -2.311 174.557 176.870 -0.003 0.000 1.007 215 L CA -2.561 52.275 54.840 -0.007 0.000 0.818 215 L CB 1.799 43.859 42.059 0.002 0.000 1.284 215 L HN 0.276 nan 8.230 nan 0.000 0.424 216 P HA 0.136 nan 4.420 nan 0.000 0.276 216 P C -1.078 176.217 177.300 -0.009 0.000 1.235 216 P CA -0.427 62.668 63.100 -0.008 0.000 0.772 216 P CB 0.529 32.224 31.700 -0.009 0.000 0.871 217 c N 0.885 119.476 118.600 -0.014 0.000 3.173 217 c HA 0.855 5.425 4.570 0.000 0.000 0.310 217 c C -0.338 173.727 174.090 -0.041 0.000 1.306 217 c CA -0.768 55.548 56.329 -0.022 0.000 1.426 217 c CB 1.449 43.953 42.510 -0.010 0.000 1.800 217 c HN 0.592 nan 8.230 nan 0.000 0.470 218 S N 1.080 116.741 115.700 -0.065 0.000 2.537 218 S HA 0.863 5.333 4.470 0.000 0.000 0.301 218 S C -0.549 173.959 174.600 -0.154 0.000 1.092 218 S CA -0.315 57.819 58.200 -0.111 0.000 1.048 218 S CB 1.711 64.830 63.200 -0.135 0.000 1.053 218 S HN 1.375 nan 8.310 nan 0.000 0.501 219 T N 0.446 114.883 114.554 -0.195 0.000 2.816 219 T HA 0.548 4.898 4.350 0.000 0.000 0.299 219 T C -2.060 172.471 174.700 -0.282 0.000 1.230 219 T CA -0.551 61.426 62.100 -0.205 0.000 1.007 219 T CB 0.734 69.566 68.868 -0.059 0.000 1.289 219 T HN 0.549 nan 8.240 nan 0.000 0.508 220 Y N 2.153 122.463 120.300 0.017 0.000 2.404 220 Y HA 0.423 4.973 4.550 0.000 0.000 0.344 220 Y C 0.710 176.641 175.900 0.052 0.000 0.970 220 Y CA -0.902 57.221 58.100 0.038 0.000 1.180 220 Y CB 0.565 39.043 38.460 0.030 0.000 1.138 220 Y HN 0.428 nan 8.280 nan 0.000 0.510 221 V N 1.609 121.636 119.914 0.190 0.000 2.599 221 V HA -0.018 4.102 4.120 0.000 0.000 0.300 221 V C 0.779 177.029 176.094 0.259 0.000 1.034 221 V CA -0.524 61.869 62.300 0.156 0.000 1.115 221 V CB 0.921 32.802 31.823 0.096 0.000 0.934 221 V HN 0.814 nan 8.190 nan 0.000 0.485 222 Q N 2.749 122.659 119.800 0.183 0.000 2.541 222 Q HA 0.016 4.356 4.340 0.000 0.000 0.215 222 Q C 1.163 177.350 176.000 0.313 0.000 0.977 222 Q CA 0.781 56.719 55.803 0.224 0.000 0.934 222 Q CB -0.204 28.581 28.738 0.078 0.000 0.988 222 Q HN 1.121 nan 8.270 nan 0.000 0.521 223 S N -0.759 115.070 115.700 0.216 0.000 2.498 223 S HA 0.012 4.482 4.470 0.000 0.000 0.281 223 S C 1.262 175.880 174.600 0.030 0.000 1.265 223 S CA 0.036 58.298 58.200 0.104 0.000 1.071 223 S CB 1.233 64.459 63.200 0.044 0.000 0.894 223 S HN 0.386 nan 8.310 nan 0.000 0.491 224 T N 0.656 115.209 114.554 -0.003 0.000 3.007 224 T HA 0.113 4.463 4.350 0.000 0.000 0.270 224 T C 0.867 175.479 174.700 -0.146 0.000 1.107 224 T CA 0.371 62.401 62.100 -0.116 0.000 1.118 224 T CB -0.579 68.290 68.868 0.001 0.000 0.889 224 T HN 1.041 nan 8.240 nan 0.000 0.506 225 A N 1.151 123.916 122.820 -0.091 0.000 2.511 225 A HA 0.620 4.940 4.320 0.000 0.000 0.242 225 A C 0.568 178.079 177.584 -0.122 0.000 1.069 225 A CA -0.109 51.881 52.037 -0.079 0.000 0.763 225 A CB -0.251 18.714 19.000 -0.058 0.000 1.001 225 A HN 0.876 nan 8.150 nan 0.000 0.498 226 A N 2.532 125.293 122.820 -0.098 0.000 2.328 226 A HA 0.580 4.900 4.320 0.000 0.000 0.318 226 A C 0.791 178.244 177.584 -0.219 0.000 1.347 226 A CA 0.198 52.167 52.037 -0.115 0.000 0.842 226 A CB 0.156 19.147 19.000 -0.015 0.000 1.148 226 A HN 1.387 nan 8.150 nan 0.000 0.499 227 T N -2.082 112.253 114.554 -0.365 0.000 3.010 227 T HA 0.057 4.407 4.350 0.000 0.000 0.252 227 T C 1.399 175.669 174.700 -0.717 0.000 0.963 227 T CA 1.096 62.855 62.100 -0.568 0.000 0.952 227 T CB -0.174 68.537 68.868 -0.261 0.000 1.182 227 T HN 0.652 nan 8.240 nan 0.000 0.495 228 T N 0.042 114.376 114.554 -0.367 0.000 3.234 228 T HA 0.326 4.676 4.350 0.000 0.000 0.235 228 T C 0.684 175.390 174.700 0.011 0.000 0.971 228 T CA -0.197 61.813 62.100 -0.151 0.000 1.292 228 T CB -0.393 68.430 68.868 -0.075 0.000 0.994 228 T HN 0.333 nan 8.240 nan 0.000 0.412 229 E N 2.200 122.404 120.200 0.007 0.000 2.404 229 E HA 0.348 4.698 4.350 0.000 0.000 0.261 229 E C -0.104 176.565 176.600 0.116 0.000 1.074 229 E CA -0.041 56.384 56.400 0.042 0.000 0.917 229 E CB 0.479 30.166 29.700 -0.021 0.000 0.965 229 E HN 0.730 nan 8.360 nan 0.000 0.433 230 E N 1.661 121.906 120.200 0.075 0.000 2.433 230 E HA 0.605 4.955 4.350 0.000 0.000 0.278 230 E C -0.888 175.738 176.600 0.042 0.000 0.976 230 E CA -0.857 55.572 56.400 0.049 0.000 0.793 230 E CB 1.288 30.984 29.700 -0.006 0.000 1.311 230 E HN 0.461 nan 8.360 nan 0.000 0.460 231 I N -2.359 118.239 120.570 0.046 0.000 2.828 231 I HA 0.556 4.726 4.170 0.000 0.000 0.302 231 I C -0.695 175.433 176.117 0.018 0.000 1.101 231 I CA -1.136 60.235 61.300 0.118 0.000 1.031 231 I CB 2.308 40.453 38.000 0.242 0.000 1.231 231 I HN 0.451 nan 8.210 nan 0.000 0.427 232 E N 3.280 123.479 120.200 -0.000 0.000 2.283 232 E HA 0.507 4.857 4.350 0.000 0.000 0.278 232 E C -0.822 175.591 176.600 -0.312 0.000 1.027 232 E CA -0.682 55.612 56.400 -0.177 0.000 0.843 232 E CB 2.263 31.857 29.700 -0.177 0.000 1.062 232 E HN 0.565 nan 8.360 nan 0.000 0.401 233 V N 0.418 120.040 119.914 -0.487 0.000 2.962 233 V HA 0.716 4.836 4.120 0.000 0.000 0.313 233 V C -0.881 174.770 176.094 -0.738 0.000 1.099 233 V CA -0.895 60.996 62.300 -0.683 0.000 0.971 233 V CB 1.666 33.039 31.823 -0.749 0.000 1.028 233 V HN 0.888 nan 8.190 nan 0.000 0.430 234 H N 0.960 119.749 119.070 -0.467 0.000 2.981 234 H HA 0.695 5.251 4.556 0.000 0.000 0.327 234 H C -0.719 174.650 175.328 0.070 0.000 1.342 234 H CA -1.357 54.564 56.048 -0.211 0.000 1.123 234 H CB 1.054 30.730 29.762 -0.143 0.000 1.851 234 H HN 0.749 nan 8.280 nan 0.000 0.531 235 M N 1.973 121.850 119.600 0.463 0.000 2.250 235 M HA 0.136 4.616 4.480 0.000 0.000 0.337 235 M C -2.035 174.458 176.300 0.322 0.000 1.161 235 M CA -0.780 54.754 55.300 0.390 0.000 1.088 235 M CB 0.228 33.009 32.600 0.302 0.000 1.639 235 M HN 0.558 nan 8.290 nan 0.000 0.447 236 P HA 0.281 nan 4.420 nan 0.000 0.296 236 P C -2.599 174.751 177.300 0.084 0.000 1.295 236 P CA -0.454 62.723 63.100 0.129 0.000 0.754 236 P CB -0.116 31.646 31.700 0.103 0.000 1.311 237 P HA 0.355 nan 4.420 nan 0.000 0.296 237 P C -1.325 175.963 177.300 -0.019 0.000 1.297 237 P CA -0.549 62.553 63.100 0.004 0.000 0.947 237 P CB 1.244 32.949 31.700 0.009 0.000 1.366 238 D N -0.241 120.143 120.400 -0.027 0.000 2.313 238 D HA 0.266 4.906 4.640 0.000 0.000 0.247 238 D C -0.072 176.198 176.300 -0.050 0.000 1.094 238 D CA 0.415 54.400 54.000 -0.026 0.000 0.925 238 D CB 0.184 40.982 40.800 -0.003 0.000 1.188 238 D HN 0.138 nan 8.370 nan 0.000 0.430 239 T N 2.440 116.930 114.554 -0.107 0.000 2.762 239 T HA 0.363 4.713 4.350 0.000 0.000 0.303 239 T C -2.375 172.244 174.700 -0.134 0.000 0.977 239 T CA -1.385 60.571 62.100 -0.240 0.000 0.961 239 T CB 1.035 69.447 68.868 -0.759 0.000 0.944 239 T HN 0.052 nan 8.240 nan 0.000 0.481 240 P HA 0.297 nan 4.420 nan 0.000 0.267 240 P C -0.650 176.584 177.300 -0.109 0.000 1.205 240 P CA -0.107 62.916 63.100 -0.129 0.000 0.765 240 P CB 0.445 32.093 31.700 -0.088 0.000 0.828 241 D N 2.043 122.382 120.400 -0.102 0.000 2.478 241 D HA 0.148 4.788 4.640 0.000 0.000 0.240 241 D C 0.695 176.957 176.300 -0.063 0.000 1.364 241 D CA -0.487 53.484 54.000 -0.049 0.000 0.987 241 D CB 0.920 41.729 40.800 0.015 0.000 1.328 241 D HN 0.040 nan 8.370 nan 0.000 0.584 242 R N 0.948 121.416 120.500 -0.053 0.000 2.235 242 R HA -0.025 4.315 4.340 0.000 0.000 0.213 242 R C 1.625 177.909 176.300 -0.027 0.000 1.059 242 R CA 1.320 57.395 56.100 -0.043 0.000 0.997 242 R CB -0.051 30.233 30.300 -0.027 0.000 0.884 242 R HN 0.522 nan 8.270 nan 0.000 0.462 243 T N -1.147 113.396 114.554 -0.018 0.000 3.007 243 T HA -0.008 4.342 4.350 0.000 0.000 0.270 243 T C 1.908 176.598 174.700 -0.018 0.000 1.107 243 T CA 0.581 62.673 62.100 -0.012 0.000 1.118 243 T CB -0.160 68.706 68.868 -0.004 0.000 0.889 243 T HN 0.126 nan 8.240 nan 0.000 0.506 244 L N -0.471 120.738 121.223 -0.023 0.000 2.201 244 L HA 0.209 4.549 4.340 0.000 0.000 0.212 244 L C 1.319 178.164 176.870 -0.041 0.000 1.105 244 L CA 0.771 55.593 54.840 -0.030 0.000 0.775 244 L CB -0.446 41.596 42.059 -0.029 0.000 0.913 244 L HN 0.328 nan 8.230 nan 0.000 0.440 245 M N -0.635 118.942 119.600 -0.038 0.000 2.363 245 M HA 0.322 4.802 4.480 0.000 0.000 0.343 245 M C -0.146 176.137 176.300 -0.029 0.000 1.165 245 M CA -0.131 55.146 55.300 -0.039 0.000 1.046 245 M CB 1.873 34.454 32.600 -0.030 0.000 1.648 245 M HN -0.010 nan 8.290 nan 0.000 0.452 246 S N 1.137 116.819 115.700 -0.030 0.000 2.564 246 S HA 0.563 5.033 4.470 0.000 0.000 0.274 246 S C -1.332 173.256 174.600 -0.020 0.000 1.124 246 S CA -1.247 56.940 58.200 -0.022 0.000 0.869 246 S CB 1.551 64.738 63.200 -0.022 0.000 1.105 246 S HN 0.603 nan 8.310 nan 0.000 0.472 247 Q N 0.930 120.721 119.800 -0.014 0.000 2.402 247 Q HA 0.348 4.688 4.340 0.000 0.000 0.238 247 Q C -0.411 175.582 176.000 -0.012 0.000 1.126 247 Q CA -0.053 55.743 55.803 -0.011 0.000 0.904 247 Q CB 0.071 28.806 28.738 -0.006 0.000 1.357 247 Q HN 0.714 nan 8.270 nan 0.000 0.491 248 Q N 2.175 121.966 119.800 -0.015 0.000 2.534 248 Q HA 0.161 4.501 4.340 0.000 0.000 0.223 248 Q C -0.348 175.645 176.000 -0.010 0.000 1.239 248 Q CA 0.388 56.182 55.803 -0.015 0.000 0.936 248 Q CB -0.107 28.619 28.738 -0.020 0.000 1.457 248 Q HN 0.933 nan 8.270 nan 0.000 0.547 249 S N 1.794 117.489 115.700 -0.008 0.000 2.557 249 S HA -0.289 4.181 4.470 0.000 0.000 0.240 249 S C 0.819 175.417 174.600 -0.004 0.000 1.210 249 S CA 1.585 59.782 58.200 -0.005 0.000 2.526 249 S CB -1.255 61.942 63.200 -0.005 0.000 1.373 249 S HN 0.812 nan 8.310 nan 0.000 0.497 250 G N 1.344 110.142 108.800 -0.004 0.000 4.956 250 G HA2 0.422 4.382 3.960 0.000 0.000 0.263 250 G HA3 0.422 4.382 3.960 0.000 0.000 0.263 250 G C -0.422 174.477 174.900 -0.001 0.000 0.958 250 G CA -0.068 45.031 45.100 -0.001 0.000 0.749 250 G HN 0.421 nan 8.290 nan 0.000 0.356 251 N N -0.449 118.248 118.700 -0.005 0.000 2.966 251 N HA 0.606 5.346 4.740 0.000 0.000 0.314 251 N C -1.047 174.456 175.510 -0.011 0.000 1.397 251 N CA -0.509 52.538 53.050 -0.006 0.000 0.776 251 N CB 1.950 40.431 38.487 -0.009 0.000 1.576 251 N HN -0.144 nan 8.380 nan 0.000 0.592 252 V N 0.862 120.766 119.914 -0.017 0.000 2.384 252 V HA 0.325 4.445 4.120 0.000 0.000 0.287 252 V C -0.071 175.992 176.094 -0.052 0.000 1.020 252 V CA -0.607 61.677 62.300 -0.028 0.000 0.850 252 V CB 1.074 32.886 31.823 -0.020 0.000 0.987 252 V HN 0.574 nan 8.190 nan 0.000 0.436 253 K N 5.504 125.871 120.400 -0.055 0.000 2.367 253 K HA 0.579 4.899 4.320 0.000 0.000 0.263 253 K C -1.069 175.479 176.600 -0.087 0.000 1.000 253 K CA -0.190 56.056 56.287 -0.069 0.000 0.891 253 K CB 0.796 33.267 32.500 -0.048 0.000 1.117 253 K HN 0.621 nan 8.250 nan 0.000 0.443 254 I N 4.285 124.774 120.570 -0.135 0.000 2.297 254 I HA 0.199 4.369 4.170 0.000 0.000 0.291 254 I C -0.367 175.680 176.117 -0.117 0.000 1.033 254 I CA -0.328 60.881 61.300 -0.152 0.000 1.253 254 I CB 1.646 39.478 38.000 -0.280 0.000 1.396 254 I HN 0.557 nan 8.210 nan 0.000 0.476 255 T N 6.087 120.595 114.554 -0.076 0.000 2.770 255 T HA 0.140 4.490 4.350 0.000 0.000 0.297 255 T C 1.404 176.076 174.700 -0.047 0.000 0.997 255 T CA -0.642 61.424 62.100 -0.056 0.000 0.949 255 T CB 1.378 70.221 68.868 -0.043 0.000 0.941 255 T HN 0.501 nan 8.240 nan 0.000 0.457 256 V N 1.596 121.484 119.914 -0.043 0.000 2.427 256 V HA -0.073 4.047 4.120 0.000 0.000 0.248 256 V C 0.721 176.795 176.094 -0.032 0.000 1.051 256 V CA 0.973 63.255 62.300 -0.030 0.000 1.048 256 V CB -1.401 30.411 31.823 -0.019 0.000 0.666 256 V HN 1.054 nan 8.190 nan 0.000 0.456 257 N N 0.809 119.490 118.700 -0.032 0.000 2.738 257 N HA -0.101 4.639 4.740 0.000 0.000 0.249 257 N C 0.737 176.225 175.510 -0.036 0.000 1.047 257 N CA 0.652 53.683 53.050 -0.032 0.000 0.707 257 N CB -1.589 36.877 38.487 -0.034 0.000 0.937 257 N HN 1.393 nan 8.380 nan 0.000 0.545 258 G N -0.985 107.798 108.800 -0.029 0.000 2.198 258 G HA2 -0.347 3.613 3.960 0.000 0.000 0.260 258 G HA3 -0.347 3.613 3.960 0.000 0.000 0.260 258 G C -0.127 174.752 174.900 -0.035 0.000 1.025 258 G CA 0.816 45.899 45.100 -0.028 0.000 0.769 258 G HN 0.585 nan 8.290 nan 0.000 0.507 259 Q N -0.969 118.809 119.800 -0.036 0.000 2.445 259 Q HA 0.668 5.008 4.340 0.000 0.000 0.281 259 Q C -0.548 175.443 176.000 -0.015 0.000 1.101 259 Q CA -0.720 55.057 55.803 -0.043 0.000 0.833 259 Q CB 1.611 30.303 28.738 -0.077 0.000 1.416 259 Q HN 0.157 nan 8.270 nan 0.000 0.451 260 T N 1.130 115.680 114.554 -0.007 0.000 2.753 260 T HA 0.405 4.755 4.350 0.000 0.000 0.297 260 T C -0.661 174.058 174.700 0.031 0.000 0.981 260 T CA -0.410 61.702 62.100 0.019 0.000 0.956 260 T CB 0.411 69.291 68.868 0.021 0.000 0.936 260 T HN 0.190 nan 8.240 nan 0.000 0.463 261 V N 4.332 124.281 119.914 0.059 0.000 2.459 261 V HA 0.482 4.602 4.120 0.000 0.000 0.295 261 V C 0.325 176.505 176.094 0.142 0.000 1.029 261 V CA -1.016 61.336 62.300 0.087 0.000 0.874 261 V CB 1.715 33.582 31.823 0.074 0.000 0.985 261 V HN 0.697 nan 8.190 nan 0.000 0.438 262 R N 4.091 124.657 120.500 0.111 0.000 2.229 262 R HA 0.515 4.855 4.340 0.000 0.000 0.328 262 R C -1.371 175.027 176.300 0.163 0.000 1.009 262 R CA -0.430 55.724 56.100 0.090 0.000 0.864 262 R CB 0.862 31.183 30.300 0.036 0.000 1.085 262 R HN 0.797 nan 8.270 nan 0.000 0.453 263 Y N 0.742 121.070 120.300 0.047 0.000 2.499 263 Y HA 0.616 5.166 4.550 0.000 0.000 0.347 263 Y C -1.375 174.567 175.900 0.070 0.000 0.987 263 Y CA -1.179 56.956 58.100 0.059 0.000 1.044 263 Y CB 1.734 40.210 38.460 0.028 0.000 1.245 263 Y HN 0.319 nan 8.280 nan 0.000 0.461 264 K N 3.587 124.095 120.400 0.179 0.000 2.565 264 K HA 0.635 4.955 4.320 0.000 0.000 0.249 264 K C -1.929 174.764 176.600 0.155 0.000 0.958 264 K CA -0.478 55.862 56.287 0.088 0.000 0.806 264 K CB 1.931 34.452 32.500 0.035 0.000 1.194 264 K HN 0.880 nan 8.250 nan 0.000 0.434 265 c N 1.598 120.277 118.600 0.132 0.000 2.507 265 c HA 0.315 4.885 4.570 0.000 0.000 0.319 265 c C 0.654 174.784 174.090 0.067 0.000 1.208 265 c CA -0.927 55.470 56.329 0.114 0.000 1.619 265 c CB 0.971 43.561 42.510 0.134 0.000 2.230 265 c HN 0.810 nan 8.230 nan 0.000 0.492 266 N N 1.199 119.931 118.700 0.053 0.000 3.111 266 N HA 0.267 5.007 4.740 0.000 0.000 0.302 266 N C -0.719 174.810 175.510 0.032 0.000 1.317 266 N CA 0.218 53.288 53.050 0.034 0.000 1.151 266 N CB -0.362 38.142 38.487 0.028 0.000 1.456 266 N HN 0.677 nan 8.380 nan 0.000 0.547 267 c N -1.792 116.830 118.600 0.037 0.000 3.318 267 c HA 0.830 5.400 4.570 0.000 0.000 0.329 267 c C 1.036 175.145 174.090 0.032 0.000 1.449 267 c CA -1.014 55.335 56.329 0.034 0.000 1.397 267 c CB 1.132 43.666 42.510 0.040 0.000 1.810 267 c HN 0.443 nan 8.230 nan 0.000 0.449 268 G N -0.498 108.319 108.800 0.028 0.000 2.557 268 G HA2 0.561 4.521 3.960 0.000 0.000 0.292 268 G HA3 0.561 4.521 3.960 0.000 0.000 0.292 268 G C 0.515 175.435 174.900 0.033 0.000 1.237 268 G CA 0.697 45.812 45.100 0.025 0.000 0.978 268 G HN 1.969 nan 8.290 nan 0.000 0.498 269 G N -0.542 108.275 108.800 0.028 0.000 2.528 269 G HA2 -0.195 3.765 3.960 0.000 0.000 0.262 269 G HA3 -0.195 3.765 3.960 0.000 0.000 0.262 269 G C 0.635 175.561 174.900 0.042 0.000 1.200 269 G CA 0.309 45.429 45.100 0.033 0.000 0.951 269 G HN 1.463 nan 8.290 nan 0.000 0.566 270 S N 2.697 118.434 115.700 0.062 0.000 4.183 270 S HA 0.192 4.662 4.470 0.000 0.000 0.195 270 S C 1.576 176.266 174.600 0.150 0.000 1.421 270 S CA 0.421 58.673 58.200 0.086 0.000 0.920 270 S CB -0.516 62.747 63.200 0.105 0.000 1.525 270 S HN 0.779 nan 8.310 nan 0.000 0.447 271 N N 1.467 120.222 118.700 0.093 0.000 2.398 271 N HA 0.006 4.746 4.740 0.000 0.000 0.188 271 N C 0.129 175.626 175.510 -0.022 0.000 1.122 271 N CA 0.039 53.158 53.050 0.116 0.000 0.866 271 N CB 0.589 39.118 38.487 0.070 0.000 0.970 271 N HN 0.557 nan 8.380 nan 0.000 0.462 272 E N -0.510 119.576 120.200 -0.190 0.000 2.314 272 E HA 0.595 4.945 4.350 0.000 0.000 0.272 272 E C -1.320 174.953 176.600 -0.545 0.000 0.884 272 E CA -0.843 55.313 56.400 -0.406 0.000 0.753 272 E CB 2.315 31.901 29.700 -0.189 0.000 1.213 272 E HN 0.266 nan 8.360 nan 0.000 0.432 273 G N 1.775 110.151 108.800 -0.707 0.000 2.376 273 G HA2 0.250 4.210 3.960 0.000 0.000 0.302 273 G HA3 0.250 4.210 3.960 0.000 0.000 0.302 273 G C -2.120 172.631 174.900 -0.248 0.000 1.586 273 G CA -0.942 43.917 45.100 -0.401 0.000 0.907 273 G HN 0.414 nan 8.290 nan 0.000 0.655 274 L N 1.911 123.105 121.223 -0.048 0.000 2.353 274 L HA 0.680 5.020 4.340 0.000 0.000 0.269 274 L C 0.671 177.593 176.870 0.086 0.000 1.085 274 L CA -0.267 54.593 54.840 0.032 0.000 0.938 274 L CB 0.863 42.943 42.059 0.034 0.000 1.312 274 L HN 0.612 nan 8.230 nan 0.000 0.429 275 T N 1.164 115.815 114.554 0.163 0.000 2.882 275 T HA 0.209 4.559 4.350 0.000 0.000 0.287 275 T C 0.831 175.583 174.700 0.086 0.000 0.992 275 T CA 0.090 62.281 62.100 0.152 0.000 1.076 275 T CB 1.386 70.392 68.868 0.231 0.000 0.961 275 T HN 0.624 nan 8.240 nan 0.000 0.490 276 T N 2.437 117.025 114.554 0.056 0.000 3.023 276 T HA 0.266 4.616 4.350 0.000 0.000 0.253 276 T C 0.565 175.275 174.700 0.017 0.000 1.038 276 T CA 0.401 62.519 62.100 0.031 0.000 0.962 276 T CB -0.114 68.769 68.868 0.025 0.000 1.018 276 T HN 0.834 nan 8.240 nan 0.000 0.521 277 T N -0.728 113.838 114.554 0.019 0.000 2.916 277 T HA 0.615 4.965 4.350 0.000 0.000 0.292 277 T C -1.026 173.664 174.700 -0.016 0.000 1.064 277 T CA -0.911 61.190 62.100 0.002 0.000 1.011 277 T CB 1.428 70.299 68.868 0.005 0.000 1.152 277 T HN -0.158 nan 8.240 nan 0.000 0.510 278 D N 1.588 121.969 120.400 -0.032 0.000 2.443 278 D HA 0.336 4.976 4.640 0.000 0.000 0.239 278 D C -0.035 176.217 176.300 -0.080 0.000 1.136 278 D CA 0.315 54.279 54.000 -0.060 0.000 0.879 278 D CB 0.503 41.274 40.800 -0.049 0.000 1.195 278 D HN 0.300 nan 8.370 nan 0.000 0.443 279 K N 0.732 121.045 120.400 -0.146 0.000 2.426 279 K HA 0.611 4.931 4.320 0.000 0.000 0.251 279 K C -1.214 175.281 176.600 -0.176 0.000 0.941 279 K CA -0.955 55.222 56.287 -0.183 0.000 0.808 279 K CB 2.844 35.131 32.500 -0.356 0.000 1.265 279 K HN 0.180 nan 8.250 nan 0.000 0.432 280 V N 3.841 123.686 119.914 -0.115 0.000 2.588 280 V HA 0.484 4.604 4.120 0.000 0.000 0.304 280 V C -1.257 174.804 176.094 -0.055 0.000 1.042 280 V CA -0.874 61.377 62.300 -0.081 0.000 0.877 280 V CB 1.473 33.267 31.823 -0.049 0.000 0.996 280 V HN 0.524 nan 8.190 nan 0.000 0.425 281 I N 5.719 126.263 120.570 -0.044 0.000 2.428 281 I HA 0.437 4.607 4.170 0.000 0.000 0.279 281 I C 0.019 176.136 176.117 -0.000 0.000 1.040 281 I CA -0.542 60.755 61.300 -0.005 0.000 1.171 281 I CB 0.690 38.701 38.000 0.018 0.000 1.312 281 I HN 0.564 nan 8.210 nan 0.000 0.470 282 N N 5.681 124.383 118.700 0.004 0.000 2.482 282 N HA 0.196 4.936 4.740 0.000 0.000 0.260 282 N C 0.572 176.087 175.510 0.009 0.000 1.236 282 N CA 0.084 53.136 53.050 0.004 0.000 0.938 282 N CB 0.255 38.744 38.487 0.003 0.000 1.128 282 N HN 0.385 nan 8.380 nan 0.000 0.448 283 N N -1.482 117.222 118.700 0.007 0.000 2.741 283 N HA -0.206 4.534 4.740 0.000 0.000 0.251 283 N C -1.237 174.280 175.510 0.012 0.000 1.112 283 N CA 0.513 53.568 53.050 0.009 0.000 0.750 283 N CB -1.677 36.816 38.487 0.010 0.000 1.119 283 N HN 0.386 nan 8.380 nan 0.000 0.561 284 c N 0.568 119.176 118.600 0.013 0.000 2.561 284 c HA 0.554 5.124 4.570 0.000 0.000 0.319 284 c C 0.429 174.527 174.090 0.013 0.000 1.198 284 c CA -0.923 55.417 56.329 0.017 0.000 1.665 284 c CB 1.484 44.008 42.510 0.025 0.000 2.258 284 c HN 0.275 nan 8.230 nan 0.000 0.493 285 K N 2.750 123.160 120.400 0.017 0.000 2.123 285 K HA 0.381 4.701 4.320 0.000 0.000 0.259 285 K C 0.692 177.302 176.600 0.017 0.000 0.960 285 K CA -0.439 55.857 56.287 0.014 0.000 0.872 285 K CB 1.672 34.181 32.500 0.014 0.000 1.079 285 K HN 0.558 nan 8.250 nan 0.000 0.440 286 V N 3.114 123.036 119.914 0.012 0.000 2.469 286 V HA -0.244 3.876 4.120 0.000 0.000 0.251 286 V C 0.644 176.751 176.094 0.021 0.000 1.064 286 V CA 2.370 64.677 62.300 0.012 0.000 1.066 286 V CB -0.311 31.514 31.823 0.003 0.000 0.667 286 V HN 0.832 nan 8.190 nan 0.000 0.461 287 D N -1.075 119.338 120.400 0.022 0.000 2.269 287 D HA -0.127 4.513 4.640 0.000 0.000 0.208 287 D C 2.128 178.451 176.300 0.039 0.000 0.963 287 D CA 0.716 54.733 54.000 0.029 0.000 0.864 287 D CB -0.072 40.742 40.800 0.023 0.000 0.936 287 D HN 0.530 nan 8.370 nan 0.000 0.505 288 Q N -0.521 119.301 119.800 0.038 0.000 2.451 288 Q HA 0.087 4.427 4.340 0.000 0.000 0.206 288 Q C -0.179 175.859 176.000 0.065 0.000 0.947 288 Q CA 0.216 56.045 55.803 0.044 0.000 0.937 288 Q CB 0.392 29.152 28.738 0.036 0.000 1.025 288 Q HN 0.295 nan 8.270 nan 0.000 0.511 289 c N 0.217 118.861 118.600 0.074 0.000 2.454 289 c HA 0.448 5.018 4.570 0.000 0.000 0.336 289 c C -0.130 174.043 174.090 0.139 0.000 1.189 289 c CA -0.904 55.488 56.329 0.105 0.000 1.877 289 c CB 1.268 43.828 42.510 0.085 0.000 2.348 289 c HN 0.358 nan 8.230 nan 0.000 0.508 290 H N 0.819 119.926 119.070 0.062 0.000 2.609 290 H HA 0.666 5.222 4.556 0.000 0.000 0.344 290 H C -1.077 174.298 175.328 0.080 0.000 1.040 290 H CA 0.007 56.086 56.048 0.052 0.000 1.216 290 H CB 1.676 31.460 29.762 0.035 0.000 1.529 290 H HN 0.877 nan 8.280 nan 0.000 0.519 291 A N 3.453 126.081 122.820 -0.319 0.000 2.414 291 A HA 0.813 5.133 4.320 0.000 0.000 0.306 291 A C -1.343 176.093 177.584 -0.247 0.000 1.054 291 A CA -0.077 51.873 52.037 -0.146 0.000 0.724 291 A CB 1.462 20.431 19.000 -0.052 0.000 1.267 291 A HN 0.812 nan 8.150 nan 0.000 0.418 292 A N 1.258 124.034 122.820 -0.074 0.000 2.520 292 A HA 0.649 4.969 4.320 0.000 0.000 0.298 292 A C -1.044 176.573 177.584 0.054 0.000 1.051 292 A CA -0.423 51.596 52.037 -0.029 0.000 0.690 292 A CB 1.187 20.184 19.000 -0.004 0.000 1.281 292 A HN 1.296 nan 8.150 nan 0.000 0.402 293 V N 2.657 122.651 119.914 0.133 0.000 2.461 293 V HA 0.519 4.639 4.120 0.000 0.000 0.275 293 V C 1.077 177.278 176.094 0.179 0.000 1.047 293 V CA 0.525 62.945 62.300 0.200 0.000 0.955 293 V CB 0.924 32.973 31.823 0.376 0.000 0.988 293 V HN 1.155 nan 8.190 nan 0.000 0.471 294 T N 1.581 116.180 114.554 0.076 0.000 2.893 294 T HA 0.617 4.967 4.350 0.000 0.000 0.279 294 T C -0.182 174.531 174.700 0.021 0.000 0.991 294 T CA -0.564 61.538 62.100 0.002 0.000 0.950 294 T CB 1.528 70.332 68.868 -0.107 0.000 1.223 294 T HN 0.772 nan 8.240 nan 0.000 0.585 295 N N -2.022 116.659 118.700 -0.032 0.000 2.776 295 N HA 0.061 4.801 4.740 0.000 0.000 0.215 295 N C -1.124 174.421 175.510 0.058 0.000 1.347 295 N CA -0.528 52.538 53.050 0.026 0.000 1.323 295 N CB -1.858 36.668 38.487 0.065 0.000 1.547 295 N HN 0.810 nan 8.380 nan 0.000 0.582 296 H N 1.421 120.513 119.070 0.037 0.000 4.997 296 H HA 0.087 4.643 4.556 0.000 0.000 0.161 296 H C -0.302 175.031 175.328 0.008 0.000 1.063 296 H CA 0.517 56.581 56.048 0.027 0.000 1.376 296 H CB 0.048 29.821 29.762 0.018 0.000 1.589 296 H HN 0.262 nan 8.280 nan 0.000 0.922 297 K N 2.015 122.490 120.400 0.126 0.000 3.439 297 K HA 0.204 4.524 4.320 0.000 0.000 0.170 297 K C -0.755 175.863 176.600 0.029 0.000 1.035 297 K CA -0.392 55.922 56.287 0.046 0.000 0.794 297 K CB 0.733 33.252 32.500 0.031 0.000 0.795 297 K HN 0.120 nan 8.250 nan 0.000 0.519 298 K N -0.103 120.327 120.400 0.050 0.000 2.685 298 K HA 0.304 4.624 4.320 0.000 0.000 0.290 298 K C -1.647 175.070 176.600 0.196 0.000 1.018 298 K CA -0.668 55.666 56.287 0.079 0.000 0.860 298 K CB 1.161 33.729 32.500 0.112 0.000 1.498 298 K HN -0.090 nan 8.250 nan 0.000 0.390 299 W N 1.447 122.776 121.300 0.050 0.000 2.639 299 W HA 0.565 5.225 4.660 0.000 0.000 0.347 299 W C -0.192 176.340 176.519 0.022 0.000 1.067 299 W CA -0.368 56.996 57.345 0.031 0.000 1.218 299 W CB 1.725 31.192 29.460 0.013 0.000 1.393 299 W HN 0.515 nan 8.180 nan 0.000 0.557 300 Q N 1.568 121.442 119.800 0.124 0.000 2.377 300 Q HA 0.186 4.526 4.340 0.000 0.000 0.279 300 Q C -1.260 174.558 176.000 -0.304 0.000 1.049 300 Q CA -0.918 54.845 55.803 -0.067 0.000 0.825 300 Q CB 2.385 31.024 28.738 -0.165 0.000 1.401 300 Q HN 0.356 nan 8.270 nan 0.000 0.404 301 Y N 2.704 122.769 120.300 -0.392 0.000 2.712 301 Y HA -0.014 4.536 4.550 0.000 0.000 0.333 301 Y C 0.191 175.731 175.900 -0.600 0.000 1.225 301 Y CA 0.502 58.344 58.100 -0.431 0.000 1.499 301 Y CB 0.516 38.770 38.460 -0.344 0.000 1.288 301 Y HN 0.666 nan 8.280 nan 0.000 0.575 302 N N 4.465 122.381 118.700 -1.307 0.000 2.670 302 N HA -0.069 4.671 4.740 0.000 0.000 0.296 302 N C -0.978 173.845 175.510 -1.145 0.000 1.216 302 N CA 0.334 52.688 53.050 -1.159 0.000 1.123 302 N CB -0.490 37.582 38.487 -0.692 0.000 1.459 302 N HN 0.547 nan 8.380 nan 0.000 0.509 303 S N 2.603 117.836 115.700 -0.778 0.000 2.499 303 S HA 0.326 4.796 4.470 0.000 0.000 0.275 303 S C -1.374 173.165 174.600 -0.101 0.000 1.257 303 S CA -1.371 56.640 58.200 -0.316 0.000 1.050 303 S CB 0.883 64.049 63.200 -0.056 0.000 0.937 303 S HN 0.400 nan 8.310 nan 0.000 0.490 304 P HA 0.074 nan 4.420 nan 0.000 0.242 304 P C 0.641 177.986 177.300 0.075 0.000 1.197 304 P CA 0.491 63.609 63.100 0.031 0.000 0.765 304 P CB 0.019 31.750 31.700 0.051 0.000 0.936 305 L N -1.404 119.892 121.223 0.122 0.000 2.607 305 L HA 0.179 4.519 4.340 0.000 0.000 0.228 305 L C 0.522 177.489 176.870 0.160 0.000 1.123 305 L CA 0.026 54.971 54.840 0.175 0.000 0.890 305 L CB 0.252 42.460 42.059 0.249 0.000 1.103 305 L HN -0.269 nan 8.230 nan 0.000 0.468 306 V N 0.391 120.364 119.914 0.099 0.000 2.656 306 V HA 0.415 4.535 4.120 0.000 0.000 0.307 306 V C -2.098 174.018 176.094 0.037 0.000 1.051 306 V CA -1.523 60.820 62.300 0.071 0.000 0.893 306 V CB 2.002 33.832 31.823 0.012 0.000 0.999 306 V HN -0.035 nan 8.190 nan 0.000 0.426 307 P HA 0.280 nan 4.420 nan 0.000 0.274 307 P C -0.482 176.798 177.300 -0.033 0.000 1.237 307 P CA -0.584 62.515 63.100 -0.003 0.000 0.793 307 P CB 1.014 32.711 31.700 -0.004 0.000 0.977 308 R N 1.654 122.106 120.500 -0.079 0.000 2.641 308 R HA 0.098 4.438 4.340 0.000 0.000 0.269 308 R C 0.690 176.902 176.300 -0.147 0.000 1.074 308 R CA -0.447 55.542 56.100 -0.184 0.000 1.133 308 R CB 0.202 30.398 30.300 -0.173 0.000 1.029 308 R HN 0.493 nan 8.270 nan 0.000 0.488 309 N N 1.852 120.437 118.700 -0.190 0.000 2.452 309 N HA -0.033 4.707 4.740 0.000 0.000 0.266 309 N C 0.367 175.839 175.510 -0.062 0.000 1.175 309 N CA 0.329 53.332 53.050 -0.078 0.000 0.945 309 N CB 1.443 39.918 38.487 -0.021 0.000 1.063 309 N HN 0.675 nan 8.380 nan 0.000 0.472 310 A N 4.175 126.973 122.820 -0.036 0.000 1.933 310 A HA -0.169 4.151 4.320 0.000 0.000 0.218 310 A C 1.957 179.527 177.584 -0.023 0.000 1.175 310 A CA 1.412 53.428 52.037 -0.036 0.000 0.628 310 A CB -0.380 18.599 19.000 -0.035 0.000 0.814 310 A HN 0.878 nan 8.150 nan 0.000 0.444 311 E N -0.249 119.953 120.200 0.004 0.000 2.017 311 E HA -0.094 4.256 4.350 0.000 0.000 0.193 311 E C 0.425 177.018 176.600 -0.011 0.000 0.997 311 E CA 0.889 57.294 56.400 0.009 0.000 0.804 311 E CB -0.346 29.384 29.700 0.051 0.000 0.757 311 E HN 0.665 nan 8.360 nan 0.000 0.448 312 L N -0.939 120.275 121.223 -0.014 0.000 2.417 312 L HA 0.441 4.781 4.340 0.000 0.000 0.268 312 L C 0.908 177.751 176.870 -0.046 0.000 1.158 312 L CA -0.213 54.608 54.840 -0.032 0.000 0.819 312 L CB 0.918 42.959 42.059 -0.031 0.000 1.112 312 L HN -0.013 nan 8.230 nan 0.000 0.458 313 G N 0.506 109.282 108.800 -0.041 0.000 2.961 313 G HA2 -0.035 3.925 3.960 0.000 0.000 0.150 313 G HA3 -0.035 3.925 3.960 0.000 0.000 0.150 313 G C 0.227 175.093 174.900 -0.057 0.000 1.864 313 G CA 0.075 45.148 45.100 -0.044 0.000 0.992 313 G HN 0.788 nan 8.290 nan 0.000 0.458 314 D N 0.891 121.265 120.400 -0.043 0.000 2.538 314 D HA 0.119 4.759 4.640 0.000 0.000 0.234 314 D C 0.373 176.655 176.300 -0.030 0.000 1.191 314 D CA -0.044 53.930 54.000 -0.043 0.000 0.828 314 D CB -0.023 40.758 40.800 -0.033 0.000 0.981 314 D HN 0.131 nan 8.370 nan 0.000 0.490 315 R N 1.512 121.997 120.500 -0.025 0.000 2.421 315 R HA 0.144 4.484 4.340 0.000 0.000 0.305 315 R C 0.510 176.825 176.300 0.025 0.000 1.039 315 R CA 0.403 56.509 56.100 0.009 0.000 1.003 315 R CB 0.566 30.880 30.300 0.023 0.000 0.959 315 R HN 0.113 nan 8.270 nan 0.000 0.427 316 K N 0.282 120.695 120.400 0.022 0.000 2.551 316 K HA 0.585 4.905 4.320 0.000 0.000 0.269 316 K C -0.840 175.706 176.600 -0.089 0.000 0.949 316 K CA -1.101 55.164 56.287 -0.035 0.000 0.849 316 K CB 1.917 34.382 32.500 -0.058 0.000 1.411 316 K HN 0.521 nan 8.250 nan 0.000 0.432 317 G N 0.862 109.462 108.800 -0.333 0.000 2.735 317 G HA2 0.705 4.665 3.960 0.000 0.000 0.301 317 G HA3 0.705 4.665 3.960 0.000 0.000 0.301 317 G C -1.539 173.056 174.900 -0.509 0.000 1.279 317 G CA -1.056 43.767 45.100 -0.462 0.000 1.019 317 G HN 0.758 nan 8.290 nan 0.000 0.497 318 K N -1.280 118.876 120.400 -0.407 0.000 2.498 318 K HA 0.679 4.999 4.320 0.000 0.000 0.254 318 K C -1.200 175.247 176.600 -0.254 0.000 0.933 318 K CA -0.850 55.258 56.287 -0.298 0.000 0.806 318 K CB 2.358 34.743 32.500 -0.192 0.000 1.301 318 K HN 0.728 nan 8.250 nan 0.000 0.432 319 I N -1.794 118.653 120.570 -0.205 0.000 2.647 319 I HA 0.458 4.628 4.170 0.000 0.000 0.295 319 I C -0.598 175.453 176.117 -0.110 0.000 1.078 319 I CA -1.074 60.142 61.300 -0.140 0.000 1.048 319 I CB 1.854 39.814 38.000 -0.067 0.000 1.239 319 I HN 0.560 nan 8.210 nan 0.000 0.421 320 H N 5.106 124.159 119.070 -0.028 0.000 2.707 320 H HA 0.514 5.070 4.556 0.000 0.000 0.359 320 H C -0.261 175.028 175.328 -0.065 0.000 1.113 320 H CA 0.202 56.224 56.048 -0.044 0.000 1.422 320 H CB 1.528 31.268 29.762 -0.037 0.000 1.443 320 H HN 0.709 nan 8.280 nan 0.000 0.591 321 I N 0.675 121.259 120.570 0.024 0.000 2.693 321 I HA 0.541 4.711 4.170 0.000 0.000 0.303 321 I C -2.675 173.274 176.117 -0.280 0.000 1.025 321 I CA -2.474 58.728 61.300 -0.163 0.000 1.086 321 I CB 2.532 40.298 38.000 -0.389 0.000 1.268 321 I HN 0.267 nan 8.210 nan 0.000 0.440 322 P HA 0.297 nan 4.420 nan 0.000 0.277 322 P C -0.726 176.227 177.300 -0.579 0.000 1.271 322 P CA 0.033 62.761 63.100 -0.619 0.000 0.795 322 P CB 0.208 31.297 31.700 -1.019 0.000 1.101 323 F N -3.911 115.997 119.950 -0.070 0.000 2.905 323 F HA -0.139 4.388 4.527 0.000 0.000 0.291 323 F C -1.885 173.929 175.800 0.023 0.000 1.002 323 F CA -0.507 57.481 58.000 -0.020 0.000 0.978 323 F CB -3.127 35.864 39.000 -0.016 0.000 1.036 323 F HN 0.240 nan 8.300 nan 0.000 0.820 324 P HA 0.265 nan 4.420 nan 0.000 0.274 324 P C 0.129 177.533 177.300 0.173 0.000 1.237 324 P CA -0.473 62.694 63.100 0.113 0.000 0.793 324 P CB 1.476 33.186 31.700 0.017 0.000 0.977 325 L N 1.710 123.020 121.223 0.144 0.000 2.410 325 L HA 0.469 4.809 4.340 0.000 0.000 0.273 325 L C -0.179 176.657 176.870 -0.056 0.000 1.152 325 L CA 0.354 55.156 54.840 -0.063 0.000 0.855 325 L CB -0.335 41.645 42.059 -0.132 0.000 1.129 325 L HN 0.553 nan 8.230 nan 0.000 0.463 326 A N 3.709 126.476 122.820 -0.088 0.000 2.539 326 A HA 0.562 4.882 4.320 0.000 0.000 0.296 326 A C -1.104 176.442 177.584 -0.064 0.000 1.073 326 A CA -0.752 51.253 52.037 -0.053 0.000 0.700 326 A CB 1.005 19.991 19.000 -0.023 0.000 1.296 326 A HN 0.848 nan 8.150 nan 0.000 0.405 327 N N 0.192 118.866 118.700 -0.044 0.000 2.442 327 N HA 0.444 5.184 4.740 0.000 0.000 0.265 327 N C -0.009 175.484 175.510 -0.028 0.000 1.138 327 N CA -0.070 52.957 53.050 -0.038 0.000 0.956 327 N CB 1.322 39.792 38.487 -0.028 0.000 1.067 327 N HN 0.818 nan 8.380 nan 0.000 0.474 328 V N -0.679 119.218 119.914 -0.028 0.000 3.204 328 V HA 0.694 4.814 4.120 0.000 0.000 0.308 328 V C -0.117 175.969 176.094 -0.013 0.000 1.324 328 V CA -0.848 61.442 62.300 -0.017 0.000 1.042 328 V CB 1.466 33.280 31.823 -0.015 0.000 1.167 328 V HN 0.621 nan 8.190 nan 0.000 0.478 329 T N 0.079 114.629 114.554 -0.006 0.000 2.841 329 T HA 0.578 4.928 4.350 0.000 0.000 0.283 329 T C -0.993 173.709 174.700 0.004 0.000 1.000 329 T CA -0.095 62.004 62.100 -0.003 0.000 0.977 329 T CB 0.929 69.794 68.868 -0.004 0.000 0.979 329 T HN 0.931 nan 8.240 nan 0.000 0.446 330 c N 4.142 122.747 118.600 0.009 0.000 2.322 330 c HA 0.543 5.113 4.570 0.000 0.000 0.324 330 c C 0.469 174.570 174.090 0.017 0.000 1.284 330 c CA -0.966 55.381 56.329 0.030 0.000 1.606 330 c CB 0.234 42.773 42.510 0.049 0.000 2.251 330 c HN 0.821 nan 8.230 nan 0.000 0.502 331 R N 2.193 122.697 120.500 0.006 0.000 2.297 331 R HA 0.624 4.964 4.340 0.000 0.000 0.308 331 R C 0.312 176.544 176.300 -0.114 0.000 1.029 331 R CA -0.096 55.968 56.100 -0.059 0.000 0.929 331 R CB 1.143 31.401 30.300 -0.071 0.000 1.046 331 R HN 0.752 nan 8.270 nan 0.000 0.461 332 V N 0.506 120.301 119.914 -0.197 0.000 5.335 332 V HA 0.701 4.821 4.120 0.000 0.000 0.307 332 V C -2.775 173.125 176.094 -0.323 0.000 1.594 332 V CA -1.075 61.020 62.300 -0.342 0.000 0.784 332 V CB 1.918 33.677 31.823 -0.107 0.000 1.311 332 V HN 0.663 nan 8.190 nan 0.000 0.439 333 P HA 0.592 nan 4.420 nan 0.000 0.344 333 P C -1.479 175.760 177.300 -0.102 0.000 1.011 333 P CA -0.352 62.639 63.100 -0.182 0.000 0.801 333 P CB 2.798 34.378 31.700 -0.199 0.000 1.311 334 K N -1.583 118.772 120.400 -0.076 0.000 2.128 334 K HA 0.803 5.123 4.320 0.000 0.000 0.254 334 K C -1.350 175.246 176.600 -0.006 0.000 0.872 334 K CA -0.518 55.746 56.287 -0.038 0.000 0.733 334 K CB 1.321 33.804 32.500 -0.029 0.000 1.521 334 K HN 0.541 nan 8.250 nan 0.000 0.406 335 A N 0.033 122.863 122.820 0.017 0.000 3.065 335 A HA 0.749 5.069 4.320 0.000 0.000 0.293 335 A C -1.180 176.430 177.584 0.044 0.000 1.213 335 A CA -0.308 51.763 52.037 0.057 0.000 0.667 335 A CB 1.241 20.272 19.000 0.052 0.000 1.412 335 A HN 0.828 nan 8.150 nan 0.000 0.601 336 R N -1.566 118.949 120.500 0.025 0.000 3.317 336 R HA 0.759 5.099 4.340 0.000 0.000 0.259 336 R C -0.977 175.422 176.300 0.164 0.000 1.143 336 R CA -0.402 55.747 56.100 0.082 0.000 0.969 336 R CB 0.482 30.847 30.300 0.107 0.000 1.465 336 R HN 0.690 nan 8.270 nan 0.000 0.430 337 N N -1.488 117.411 118.700 0.332 0.000 3.506 337 N HA 0.683 5.423 4.740 0.000 0.000 0.331 337 N C -2.832 172.938 175.510 0.435 0.000 1.631 337 N CA -1.202 52.218 53.050 0.617 0.000 0.786 337 N CB 2.243 41.071 38.487 0.569 0.000 2.023 337 N HN 0.571 nan 8.380 nan 0.000 0.621 338 P HA 0.512 nan 4.420 nan 0.000 0.346 338 P C -1.094 176.161 177.300 -0.074 0.000 0.924 338 P CA 0.037 63.148 63.100 0.018 0.000 0.740 338 P CB 0.969 32.541 31.700 -0.213 0.000 1.286 339 T N -1.094 113.393 114.554 -0.111 0.000 2.780 339 T HA 0.687 5.037 4.350 0.000 0.000 0.263 339 T C -0.710 173.868 174.700 -0.203 0.000 0.993 339 T CA -0.574 61.450 62.100 -0.128 0.000 1.010 339 T CB 0.445 69.264 68.868 -0.081 0.000 1.642 339 T HN 0.415 nan 8.240 nan 0.000 0.587 340 V N 1.586 121.360 119.914 -0.234 0.000 2.825 340 V HA 0.448 4.568 4.120 0.000 0.000 0.250 340 V C -1.484 174.298 176.094 -0.521 0.000 1.755 340 V CA -0.410 61.675 62.300 -0.359 0.000 0.875 340 V CB 1.429 33.056 31.823 -0.328 0.000 1.280 340 V HN 1.207 nan 8.190 nan 0.000 0.477 341 T N 3.854 118.090 114.554 -0.530 0.000 2.908 341 T HA 0.856 5.206 4.350 0.000 0.000 0.290 341 T C -0.935 173.451 174.700 -0.523 0.000 1.034 341 T CA -0.610 61.185 62.100 -0.508 0.000 1.010 341 T CB 1.824 70.541 68.868 -0.253 0.000 1.068 341 T HN 0.602 nan 8.240 nan 0.000 0.481 342 Y N -0.325 119.924 120.300 -0.085 0.000 2.549 342 Y HA 0.761 5.311 4.550 0.000 0.000 0.339 342 Y C 0.844 176.703 175.900 -0.068 0.000 1.053 342 Y CA -1.063 56.985 58.100 -0.087 0.000 1.105 342 Y CB 2.565 40.993 38.460 -0.053 0.000 1.258 342 Y HN 1.167 nan 8.280 nan 0.000 0.478 343 G N 0.478 109.348 108.800 0.116 0.000 2.708 343 G HA2 0.343 4.303 3.960 0.000 0.000 0.289 343 G HA3 0.343 4.303 3.960 0.000 0.000 0.289 343 G C -1.921 172.994 174.900 0.024 0.000 1.416 343 G CA -1.270 43.854 45.100 0.041 0.000 0.829 343 G HN 0.468 nan 8.290 nan 0.000 0.480 344 K N 1.300 121.705 120.400 0.009 0.000 2.361 344 K HA 0.028 4.348 4.320 0.000 0.000 0.283 344 K C 0.324 176.921 176.600 -0.005 0.000 1.078 344 K CA 0.224 56.512 56.287 0.002 0.000 1.041 344 K CB -0.243 32.258 32.500 0.002 0.000 0.932 344 K HN 0.539 nan 8.250 nan 0.000 0.462 345 N N 2.674 121.370 118.700 -0.007 0.000 2.725 345 N HA -0.253 4.487 4.740 0.000 0.000 0.249 345 N C -0.931 174.561 175.510 -0.031 0.000 1.103 345 N CA 1.058 54.101 53.050 -0.011 0.000 0.707 345 N CB -0.712 37.774 38.487 -0.003 0.000 1.043 345 N HN 0.755 nan 8.380 nan 0.000 0.553 346 Q N 0.028 119.806 119.800 -0.037 0.000 2.315 346 Q HA 0.580 4.920 4.340 0.000 0.000 0.273 346 Q C -1.797 174.164 176.000 -0.066 0.000 1.053 346 Q CA -0.562 55.203 55.803 -0.062 0.000 0.817 346 Q CB 2.632 31.339 28.738 -0.051 0.000 1.326 346 Q HN 0.062 nan 8.270 nan 0.000 0.423 347 V N 5.476 125.301 119.914 -0.149 0.000 2.540 347 V HA 0.589 4.709 4.120 0.000 0.000 0.302 347 V C -1.301 174.645 176.094 -0.246 0.000 1.035 347 V CA -0.571 61.601 62.300 -0.213 0.000 0.873 347 V CB 1.646 33.170 31.823 -0.497 0.000 0.992 347 V HN 0.727 nan 8.190 nan 0.000 0.428 348 I N 7.490 127.916 120.570 -0.239 0.000 2.382 348 I HA 0.524 4.694 4.170 0.000 0.000 0.286 348 I C -0.065 175.891 176.117 -0.268 0.000 1.002 348 I CA -0.037 61.125 61.300 -0.230 0.000 1.135 348 I CB 1.751 39.646 38.000 -0.175 0.000 1.288 348 I HN 0.451 nan 8.210 nan 0.000 0.448 349 M N 6.754 126.193 119.600 -0.268 0.000 2.311 349 M HA 0.497 4.977 4.480 0.000 0.000 0.325 349 M C -0.943 175.194 176.300 -0.271 0.000 1.061 349 M CA -0.512 54.617 55.300 -0.284 0.000 0.957 349 M CB 1.968 34.373 32.600 -0.323 0.000 1.646 349 M HN 0.358 nan 8.290 nan 0.000 0.434 350 L N 5.256 126.341 121.223 -0.229 0.000 2.288 350 L HA 0.426 4.766 4.340 0.000 0.000 0.283 350 L C -0.864 175.832 176.870 -0.289 0.000 1.072 350 L CA -0.337 54.369 54.840 -0.224 0.000 0.862 350 L CB 0.178 42.213 42.059 -0.040 0.000 1.245 350 L HN 0.580 nan 8.230 nan 0.000 0.432 351 L N 3.865 124.821 121.223 -0.446 0.000 2.319 351 L HA 0.223 4.563 4.340 0.000 0.000 0.280 351 L C -0.769 175.869 176.870 -0.385 0.000 1.099 351 L CA -0.146 54.406 54.840 -0.481 0.000 0.828 351 L CB 0.216 41.881 42.059 -0.656 0.000 1.150 351 L HN 0.427 nan 8.230 nan 0.000 0.442 352 Y N 3.764 124.051 120.300 -0.022 0.000 2.837 352 Y HA 0.297 4.847 4.550 0.000 0.000 0.356 352 Y C -1.973 173.977 175.900 0.083 0.000 1.035 352 Y CA -2.217 55.895 58.100 0.020 0.000 1.165 352 Y CB 0.429 38.890 38.460 0.001 0.000 1.147 352 Y HN 0.433 nan 8.280 nan 0.000 0.628 353 P HA 0.161 nan 4.420 nan 0.000 0.279 353 P C -0.104 177.123 177.300 -0.122 0.000 1.239 353 P CA -0.185 62.959 63.100 0.072 0.000 0.789 353 P CB 1.804 33.570 31.700 0.109 0.000 0.933 354 D N 0.106 120.381 120.400 -0.210 0.000 2.354 354 D HA 0.017 4.657 4.640 0.000 0.000 0.209 354 D C 0.721 177.004 176.300 -0.029 0.000 1.015 354 D CA 0.946 54.881 54.000 -0.108 0.000 0.867 354 D CB 0.215 41.012 40.800 -0.004 0.000 0.933 354 D HN 0.638 nan 8.370 nan 0.000 0.520 355 H N -2.368 116.715 119.070 0.022 0.000 2.967 355 H HA 0.303 4.859 4.556 0.000 0.000 0.318 355 H C -3.182 172.183 175.328 0.061 0.000 1.375 355 H CA -1.847 54.222 56.048 0.035 0.000 1.132 355 H CB 0.112 29.891 29.762 0.028 0.000 1.848 355 H HN -0.361 nan 8.280 nan 0.000 0.524 356 P HA 0.079 nan 4.420 nan 0.000 0.260 356 P C -0.564 176.982 177.300 0.410 0.000 1.185 356 P CA 0.605 63.871 63.100 0.277 0.000 0.763 356 P CB 0.251 32.041 31.700 0.151 0.000 0.776 357 T N 4.330 119.031 114.554 0.246 0.000 2.840 357 T HA 0.339 4.689 4.350 0.000 0.000 0.287 357 T C -0.358 174.175 174.700 -0.278 0.000 0.991 357 T CA -0.558 61.455 62.100 -0.146 0.000 0.964 357 T CB 0.773 69.187 68.868 -0.757 0.000 0.954 357 T HN 0.122 nan 8.240 nan 0.000 0.438 358 L N 4.465 125.263 121.223 -0.708 0.000 2.361 358 L HA 0.554 4.894 4.340 0.000 0.000 0.278 358 L C -0.744 175.892 176.870 -0.390 0.000 1.113 358 L CA -0.420 53.826 54.840 -0.989 0.000 0.849 358 L CB 0.278 41.416 42.059 -1.535 0.000 1.155 358 L HN 0.590 nan 8.230 nan 0.000 0.452 359 L N 5.815 126.961 121.223 -0.128 0.000 2.287 359 L HA 0.724 5.064 4.340 0.000 0.000 0.287 359 L C -0.406 176.479 176.870 0.025 0.000 1.022 359 L CA 0.253 55.190 54.840 0.162 0.000 0.814 359 L CB 1.466 43.742 42.059 0.361 0.000 1.217 359 L HN 0.805 nan 8.230 nan 0.000 0.420 360 S N 3.706 119.442 115.700 0.061 0.000 2.548 360 S HA 0.857 5.327 4.470 0.000 0.000 0.286 360 S C -1.077 173.584 174.600 0.101 0.000 1.098 360 S CA -0.606 57.553 58.200 -0.069 0.000 0.930 360 S CB 1.578 64.788 63.200 0.017 0.000 1.070 360 S HN 0.697 nan 8.310 nan 0.000 0.480 361 Y N -0.868 119.352 120.300 -0.133 0.000 2.581 361 Y HA 0.866 5.416 4.550 0.000 0.000 0.337 361 Y C -0.866 175.017 175.900 -0.028 0.000 1.108 361 Y CA -1.338 56.736 58.100 -0.043 0.000 1.033 361 Y CB 1.235 39.675 38.460 -0.034 0.000 1.318 361 Y HN 1.077 nan 8.280 nan 0.000 0.459 362 R N 0.805 121.416 120.500 0.186 0.000 2.643 362 R HA 0.536 4.876 4.340 0.000 0.000 0.269 362 R C -1.826 174.535 176.300 0.102 0.000 1.037 362 R CA -1.002 55.178 56.100 0.133 0.000 0.894 362 R CB 1.293 31.686 30.300 0.155 0.000 1.238 362 R HN 0.604 nan 8.270 nan 0.000 0.459 363 N N 2.229 120.976 118.700 0.079 0.000 2.530 363 N HA 0.157 4.897 4.740 0.000 0.000 0.273 363 N C 0.047 175.576 175.510 0.032 0.000 1.173 363 N CA -0.052 53.025 53.050 0.044 0.000 0.967 363 N CB 0.943 39.458 38.487 0.047 0.000 1.109 363 N HN 0.648 nan 8.380 nan 0.000 0.453 364 M N 1.000 120.606 119.600 0.010 0.000 2.631 364 M HA 0.177 4.657 4.480 0.000 0.000 0.241 364 M C 0.988 177.325 176.300 0.061 0.000 1.255 364 M CA -0.251 55.068 55.300 0.030 0.000 0.983 364 M CB 0.064 32.672 32.600 0.014 0.000 1.580 364 M HN 0.534 nan 8.290 nan 0.000 0.464 365 G N -0.276 108.555 108.800 0.052 0.000 2.971 365 G HA2 0.203 4.163 3.960 0.000 0.000 0.235 365 G HA3 0.203 4.163 3.960 0.000 0.000 0.235 365 G C 0.222 175.148 174.900 0.043 0.000 1.351 365 G CA -0.295 44.837 45.100 0.054 0.000 1.039 365 G HN 0.298 nan 8.290 nan 0.000 0.563 366 E N -0.818 119.405 120.200 0.038 0.000 2.110 366 E HA -0.094 4.256 4.350 0.000 0.000 0.193 366 E C 0.604 177.221 176.600 0.029 0.000 0.988 366 E CA 0.713 57.132 56.400 0.031 0.000 0.804 366 E CB 0.121 29.838 29.700 0.028 0.000 0.745 366 E HN 0.426 nan 8.360 nan 0.000 0.458 367 E N 0.622 120.841 120.200 0.032 0.000 2.103 367 E HA 0.090 4.440 4.350 0.000 0.000 0.254 367 E C -1.947 174.677 176.600 0.040 0.000 0.940 367 E CA -2.038 54.381 56.400 0.032 0.000 0.771 367 E CB 1.055 30.773 29.700 0.030 0.000 1.153 367 E HN 0.130 nan 8.360 nan 0.000 0.428 368 P HA -0.120 nan 4.420 nan 0.000 0.217 368 P C 0.103 177.443 177.300 0.066 0.000 1.151 368 P CA 0.597 63.732 63.100 0.058 0.000 0.828 368 P CB 0.003 31.739 31.700 0.061 0.000 0.788 369 N N -1.151 117.584 118.700 0.057 0.000 2.667 369 N HA -0.253 4.487 4.740 0.000 0.000 0.263 369 N C -0.820 174.695 175.510 0.008 0.000 1.038 369 N CA 0.158 53.231 53.050 0.039 0.000 0.749 369 N CB -2.326 36.180 38.487 0.031 0.000 0.892 369 N HN 0.237 nan 8.380 nan 0.000 0.546 370 Y N 1.429 121.681 120.300 -0.081 0.000 2.632 370 Y HA 0.227 4.777 4.550 0.000 0.000 0.329 370 Y C 0.150 175.915 175.900 -0.225 0.000 1.174 370 Y CA 0.446 58.459 58.100 -0.145 0.000 1.469 370 Y CB 0.473 38.870 38.460 -0.104 0.000 1.242 370 Y HN 0.265 nan 8.280 nan 0.000 0.540 371 Q N 5.711 124.805 119.800 -1.177 0.000 2.372 371 Q HA 0.343 4.683 4.340 0.000 0.000 0.273 371 Q C -1.337 173.877 176.000 -1.309 0.000 1.078 371 Q CA -0.888 54.257 55.803 -1.098 0.000 0.806 371 Q CB 2.440 30.587 28.738 -0.985 0.000 1.332 371 Q HN 0.877 nan 8.270 nan 0.000 0.435 372 E N -0.177 119.577 120.200 -0.742 0.000 2.356 372 E HA 0.675 5.025 4.350 0.000 0.000 0.275 372 E C -1.265 175.215 176.600 -0.199 0.000 0.904 372 E CA -0.903 55.224 56.400 -0.454 0.000 0.757 372 E CB 2.365 31.879 29.700 -0.310 0.000 1.232 372 E HN 0.511 nan 8.360 nan 0.000 0.442 373 E N 1.538 121.658 120.200 -0.133 0.000 2.354 373 E HA 0.312 4.662 4.350 0.000 0.000 0.283 373 E C -1.715 174.869 176.600 -0.027 0.000 0.938 373 E CA -1.013 55.383 56.400 -0.007 0.000 0.777 373 E CB 0.939 30.677 29.700 0.063 0.000 1.222 373 E HN 0.514 nan 8.360 nan 0.000 0.423 374 W N 2.548 123.888 121.300 0.066 0.000 2.358 374 W HA 0.379 5.039 4.660 0.000 0.000 0.307 374 W C -0.483 176.093 176.519 0.095 0.000 1.203 374 W CA -0.519 56.868 57.345 0.069 0.000 1.279 374 W CB 1.443 30.930 29.460 0.044 0.000 1.264 374 W HN 0.287 nan 8.180 nan 0.000 0.474 375 V N 6.761 126.869 119.914 0.323 0.000 2.389 375 V HA -0.002 4.118 4.120 0.000 0.000 0.264 375 V C 0.931 177.186 176.094 0.267 0.000 1.049 375 V CA -0.396 62.082 62.300 0.296 0.000 0.932 375 V CB 0.945 33.013 31.823 0.409 0.000 1.011 375 V HN 0.621 nan 8.190 nan 0.000 0.475 376 M N 2.477 122.209 119.600 0.220 0.000 2.325 376 M HA 0.217 4.697 4.480 0.000 0.000 0.265 376 M C 0.888 177.300 176.300 0.188 0.000 1.094 376 M CA 1.460 56.875 55.300 0.193 0.000 1.161 376 M CB -0.516 32.188 32.600 0.172 0.000 1.358 376 M HN 0.697 nan 8.290 nan 0.000 0.446 377 H N -0.143 118.983 119.070 0.094 0.000 3.038 377 H HA 0.345 4.901 4.556 0.000 0.000 0.289 377 H C -0.622 174.714 175.328 0.012 0.000 1.510 377 H CA -0.728 55.358 56.048 0.064 0.000 1.227 377 H CB 1.461 31.252 29.762 0.047 0.000 1.880 377 H HN -0.086 nan 8.280 nan 0.000 0.594 378 K N 2.154 122.650 120.400 0.160 0.000 2.404 378 K HA -0.077 4.243 4.320 0.000 0.000 0.271 378 K C -0.042 176.493 176.600 -0.109 0.000 1.130 378 K CA 1.018 57.252 56.287 -0.088 0.000 1.181 378 K CB 0.131 32.610 32.500 -0.035 0.000 0.840 378 K HN 0.239 nan 8.250 nan 0.000 0.483 379 K N 2.924 123.205 120.400 -0.197 0.000 2.535 379 K HA 0.108 4.428 4.320 0.000 0.000 0.251 379 K C -1.372 175.101 176.600 -0.212 0.000 0.942 379 K CA -0.544 55.656 56.287 -0.146 0.000 0.798 379 K CB 1.702 34.167 32.500 -0.060 0.000 1.267 379 K HN 0.499 nan 8.250 nan 0.000 0.434 380 E N 3.511 123.607 120.200 -0.173 0.000 2.200 380 E HA 0.223 4.573 4.350 0.000 0.000 0.283 380 E C -0.894 175.613 176.600 -0.156 0.000 1.015 380 E CA -0.738 55.555 56.400 -0.178 0.000 0.819 380 E CB 1.211 30.826 29.700 -0.141 0.000 1.081 380 E HN 0.403 nan 8.360 nan 0.000 0.397 381 V N 2.004 121.805 119.914 -0.189 0.000 2.384 381 V HA 0.483 4.603 4.120 0.000 0.000 0.287 381 V C -0.340 175.631 176.094 -0.205 0.000 1.020 381 V CA -0.881 61.308 62.300 -0.185 0.000 0.850 381 V CB 1.442 33.147 31.823 -0.197 0.000 0.987 381 V HN 0.326 nan 8.190 nan 0.000 0.436 382 V N 6.625 126.432 119.914 -0.178 0.000 2.333 382 V HA 0.527 4.647 4.120 0.000 0.000 0.274 382 V C -0.219 175.749 176.094 -0.210 0.000 1.028 382 V CA -0.209 61.987 62.300 -0.173 0.000 0.851 382 V CB 0.989 32.740 31.823 -0.120 0.000 1.000 382 V HN 0.771 nan 8.190 nan 0.000 0.456 383 L N 4.574 125.644 121.223 -0.255 0.000 2.365 383 L HA 0.608 4.948 4.340 0.000 0.000 0.273 383 L C 0.543 177.293 176.870 -0.199 0.000 1.000 383 L CA -0.103 54.555 54.840 -0.303 0.000 0.819 383 L CB 2.488 44.272 42.059 -0.459 0.000 1.284 383 L HN 0.759 nan 8.230 nan 0.000 0.418 384 T N -0.048 114.423 114.554 -0.140 0.000 2.780 384 T HA 0.542 4.892 4.350 0.000 0.000 0.294 384 T C -0.161 174.498 174.700 -0.068 0.000 0.949 384 T CA -0.689 61.362 62.100 -0.081 0.000 1.074 384 T CB 0.732 69.575 68.868 -0.042 0.000 0.910 384 T HN 0.207 nan 8.240 nan 0.000 0.501 385 V N 7.209 127.087 119.914 -0.059 0.000 2.318 385 V HA 0.353 4.473 4.120 0.000 0.000 0.271 385 V C -1.726 174.363 176.094 -0.008 0.000 1.030 385 V CA -1.734 60.542 62.300 -0.040 0.000 0.844 385 V CB 0.470 32.267 31.823 -0.043 0.000 1.015 385 V HN 0.827 nan 8.190 nan 0.000 0.460 386 P HA 0.236 nan 4.420 nan 0.000 0.277 386 P C 0.968 178.301 177.300 0.054 0.000 1.271 386 P CA -0.255 62.860 63.100 0.025 0.000 0.795 386 P CB 0.900 32.616 31.700 0.027 0.000 1.101 387 T N 0.156 114.752 114.554 0.070 0.000 2.699 387 T HA -0.176 4.174 4.350 0.000 0.000 0.268 387 T C 1.358 176.160 174.700 0.170 0.000 1.036 387 T CA 1.978 64.141 62.100 0.106 0.000 1.147 387 T CB -0.575 68.338 68.868 0.074 0.000 0.862 387 T HN 0.528 nan 8.240 nan 0.000 0.446 388 E N 0.436 120.718 120.200 0.136 0.000 2.204 388 E HA 0.323 4.673 4.350 0.000 0.000 0.194 388 E C 1.156 177.876 176.600 0.200 0.000 0.989 388 E CA 0.558 57.059 56.400 0.169 0.000 0.824 388 E CB -0.212 29.550 29.700 0.103 0.000 0.756 388 E HN 0.599 nan 8.360 nan 0.000 0.477 389 G N -0.294 108.526 108.800 0.033 0.000 2.515 389 G HA2 0.025 3.985 3.960 0.000 0.000 0.686 389 G HA3 0.025 3.985 3.960 0.000 0.000 0.686 389 G C -1.688 173.054 174.900 -0.263 0.000 1.274 389 G CA -0.686 44.203 45.100 -0.352 0.000 0.874 389 G HN 0.122 nan 8.290 nan 0.000 0.631 390 L N 0.230 121.262 121.223 -0.319 0.000 2.385 390 L HA 0.828 5.168 4.340 0.000 0.000 0.273 390 L C -0.020 176.780 176.870 -0.116 0.000 0.990 390 L CA -0.671 54.100 54.840 -0.114 0.000 0.821 390 L CB 1.844 43.898 42.059 -0.008 0.000 1.279 390 L HN 0.754 nan 8.230 nan 0.000 0.412 391 E N 3.952 124.132 120.200 -0.033 0.000 2.133 391 E HA 0.560 4.910 4.350 0.000 0.000 0.274 391 E C -1.741 174.928 176.600 0.116 0.000 0.930 391 E CA -0.637 55.755 56.400 -0.014 0.000 0.770 391 E CB 1.593 31.277 29.700 -0.027 0.000 1.104 391 E HN 0.496 nan 8.360 nan 0.000 0.403 392 V N 3.753 123.764 119.914 0.161 0.000 2.487 392 V HA 0.342 4.462 4.120 0.000 0.000 0.298 392 V C -0.301 175.845 176.094 0.088 0.000 1.028 392 V CA -0.741 61.702 62.300 0.237 0.000 0.860 392 V CB 1.913 33.976 31.823 0.400 0.000 0.991 392 V HN 0.686 nan 8.190 nan 0.000 0.427 393 T N 4.831 119.430 114.554 0.075 0.000 2.772 393 T HA 0.311 4.661 4.350 0.000 0.000 0.288 393 T C -0.707 174.047 174.700 0.090 0.000 0.994 393 T CA -0.196 61.881 62.100 -0.039 0.000 0.951 393 T CB 0.840 69.687 68.868 -0.036 0.000 0.933 393 T HN 0.787 nan 8.240 nan 0.000 0.447 394 W N 4.666 125.851 121.300 -0.191 0.000 2.299 394 W HA 0.434 5.094 4.660 0.000 0.000 0.319 394 W C 0.608 177.086 176.519 -0.069 0.000 1.008 394 W CA -0.442 56.869 57.345 -0.056 0.000 1.384 394 W CB 0.282 29.819 29.460 0.128 0.000 1.220 394 W HN 1.070 nan 8.180 nan 0.000 0.402 395 G N 5.081 113.618 108.800 -0.439 0.000 2.574 395 G HA2 -0.429 3.530 3.960 0.000 0.000 0.286 395 G HA3 -0.429 3.530 3.960 0.000 0.000 0.286 395 G C 0.534 175.292 174.900 -0.238 0.000 1.212 395 G CA 0.974 45.801 45.100 -0.455 0.000 0.979 395 G HN 0.690 nan 8.290 nan 0.000 0.557 396 N N 1.825 120.419 118.700 -0.175 0.000 2.461 396 N HA 0.084 4.824 4.740 0.000 0.000 0.188 396 N C 0.545 176.008 175.510 -0.078 0.000 1.134 396 N CA 0.047 53.039 53.050 -0.096 0.000 0.878 396 N CB -0.015 38.439 38.487 -0.054 0.000 0.972 396 N HN 0.391 nan 8.380 nan 0.000 0.456 397 N N 1.655 120.299 118.700 -0.094 0.000 2.444 397 N HA 0.019 4.759 4.740 0.000 0.000 0.255 397 N C 0.052 175.485 175.510 -0.128 0.000 1.255 397 N CA 0.277 53.287 53.050 -0.067 0.000 0.933 397 N CB 0.631 39.109 38.487 -0.016 0.000 1.143 397 N HN 0.117 nan 8.380 nan 0.000 0.453 398 E N 1.784 121.927 120.200 -0.096 0.000 2.392 398 E HA 0.124 4.474 4.350 0.000 0.000 0.264 398 E C -1.904 174.565 176.600 -0.219 0.000 1.024 398 E CA -1.251 55.089 56.400 -0.100 0.000 0.903 398 E CB 0.008 29.691 29.700 -0.029 0.000 0.963 398 E HN 0.346 nan 8.360 nan 0.000 0.432 399 P HA -0.021 nan 4.420 nan 0.000 0.265 399 P C -0.840 176.356 177.300 -0.173 0.000 1.193 399 P CA 0.343 63.313 63.100 -0.217 0.000 0.765 399 P CB 0.078 31.721 31.700 -0.094 0.000 0.823 400 Y N 1.401 121.675 120.300 -0.044 0.000 2.299 400 Y HA 0.383 4.933 4.550 0.000 0.000 0.326 400 Y C 1.243 176.914 175.900 -0.382 0.000 1.164 400 Y CA -0.223 57.751 58.100 -0.210 0.000 1.234 400 Y CB 0.913 39.256 38.460 -0.194 0.000 1.219 400 Y HN 0.193 nan 8.280 nan 0.000 0.497 401 K N 2.846 123.011 120.400 -0.392 0.000 2.292 401 K HA 0.528 4.848 4.320 0.000 0.000 0.257 401 K C -1.772 174.355 176.600 -0.788 0.000 0.940 401 K CA -0.778 55.171 56.287 -0.563 0.000 0.811 401 K CB 1.440 33.666 32.500 -0.456 0.000 1.120 401 K HN 0.532 nan 8.250 nan 0.000 0.428 402 Y N 1.140 121.166 120.300 -0.456 0.000 2.425 402 Y HA 0.454 5.004 4.550 0.000 0.000 0.344 402 Y C -0.556 175.086 175.900 -0.430 0.000 0.969 402 Y CA -0.752 57.183 58.100 -0.275 0.000 1.052 402 Y CB 1.601 39.977 38.460 -0.139 0.000 1.215 402 Y HN 0.391 nan 8.280 nan 0.000 0.451 403 W N 2.738 124.090 121.300 0.086 0.000 3.032 403 W HA 0.432 5.092 4.660 0.000 0.000 0.335 403 W C -2.557 173.952 176.519 -0.017 0.000 1.154 403 W CA -1.830 55.532 57.345 0.027 0.000 1.204 403 W CB 2.135 31.597 29.460 0.003 0.000 1.416 403 W HN 0.364 nan 8.180 nan 0.000 0.521 404 P HA 0.138 nan 4.420 nan 0.000 0.274 404 P C -0.249 177.094 177.300 0.072 0.000 1.231 404 P CA -0.218 62.934 63.100 0.087 0.000 0.790 404 P CB 0.984 32.724 31.700 0.068 0.000 0.951 405 Q N 0.000 119.812 119.800 0.021 0.000 2.315 405 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 405 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 405 Q CB 0.000 28.732 28.738 -0.011 0.000 1.108 405 Q HN 0.000 nan 8.270 nan 0.000 0.481