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_B DATA FIRST_RESID 72 DATA SEQUENCE VYKATRPYLA HcPDcGEGHS cHSPVALERI RNEATDGTLK IQVSLQIGIK DATA SEQUENCE TDDSHDWTKL RYMDNHMPAD AERAGLFVRT SAPcTITGTM GHFILARcPK DATA SEQUENCE GETLTVGFTD SRKISHScTH PFHHDPPVIG REKFHSRPQH GKELPcSTYV DATA SEQUENCE QSTAATTEEI EVHMPPDTPD RTLMSQQSGN VKITVNGQTV RYKcNcGGSN DATA SEQUENCE EGLTTTDKVI NNcKVDQcHA AVTNHKKWQY NSPLVPRNAE LGDRKGKIHI DATA SEQUENCE PFPLANVTcR VPKARNPTVT YGKNQVIMLL YPDHPTLLSY 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 31.768 31.823 -0.091 0.000 1.184 73 Y N 2.199 122.571 120.300 0.120 0.000 2.639 73 Y HA -0.017 4.533 4.550 0.000 0.000 0.297 73 Y C 2.324 178.260 175.900 0.060 0.000 1.151 73 Y CA 1.686 59.828 58.100 0.071 0.000 1.335 73 Y CB -0.050 38.406 38.460 -0.007 0.000 0.994 73 Y HN 0.460 nan 8.280 nan 0.000 0.548 74 K N 0.048 120.547 120.400 0.164 0.000 2.217 74 K HA 0.001 4.321 4.320 0.000 0.000 0.202 74 K C 1.855 178.486 176.600 0.052 0.000 1.051 74 K CA 1.279 57.623 56.287 0.095 0.000 0.952 74 K CB -0.222 32.320 32.500 0.070 0.000 0.736 74 K HN 0.201 nan 8.250 nan 0.000 0.453 75 A N 1.666 124.511 122.820 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 0.125 0.000 1.178 75 A CA 0.802 52.836 52.037 -0.005 0.000 0.698 75 A CB -0.310 18.624 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 1.099 70.085 68.868 0.196 0.000 1.058 76 T HN 0.688 nan 8.240 nan 0.000 0.529 77 R N -0.421 120.224 120.500 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 0.206 0.000 0.889 77 R CB 0.942 31.340 30.300 0.164 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 -0.093 63.110 63.100 0.172 0.000 0.793 78 P CB 0.340 32.033 31.700 -0.012 0.000 0.977 79 Y N -1.571 118.794 120.300 0.107 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 0.608 39.119 38.460 0.086 0.000 1.294 79 Y HN 0.065 nan 8.280 nan 0.000 0.475 80 L N 2.324 123.682 121.223 0.225 0.000 2.295 80 L HA 0.912 5.252 4.340 0.000 0.000 0.285 80 L C -0.182 176.856 176.870 0.279 0.000 1.035 80 L CA -0.734 54.204 54.840 0.164 0.000 0.806 80 L CB 1.494 43.638 42.059 0.143 0.000 1.214 80 L HN 0.952 nan 8.230 nan 0.000 0.426 81 A N 1.659 124.612 122.820 0.221 0.000 2.594 81 A HA 0.386 4.706 4.320 0.000 0.000 0.291 81 A C -1.187 176.531 177.584 0.223 0.000 1.105 81 A CA -0.618 51.587 52.037 0.280 0.000 0.694 81 A CB 1.252 20.453 19.000 0.336 0.000 1.291 81 A HN 0.767 nan 8.150 nan 0.000 0.410 82 H N 0.033 119.197 119.070 0.156 0.000 2.928 82 H HA 0.278 4.834 4.556 0.000 0.000 0.338 82 H C -0.832 174.554 175.328 0.096 0.000 1.047 82 H CA 1.041 57.140 56.048 0.084 0.000 1.435 82 H CB 0.566 30.368 29.762 0.066 0.000 1.428 82 H HN 0.733 nan 8.280 nan 0.000 0.590 83 c N 9.132 127.339 118.600 -0.655 0.000 2.431 83 c HA 0.306 4.876 4.570 0.000 0.000 0.321 83 c C -1.499 172.210 174.090 -0.636 0.000 1.202 83 c CA -1.702 54.353 56.329 -0.456 0.000 1.398 83 c CB 1.201 43.638 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 -0.169 177.066 177.300 -0.108 0.000 1.151 84 P CA 1.399 64.363 63.100 -0.226 0.000 0.787 84 P CB 0.238 31.823 31.700 -0.192 0.000 0.788 85 D N -0.909 119.436 120.400 -0.092 0.000 2.386 85 D HA 0.145 4.785 4.640 0.000 0.000 0.247 85 D C -0.273 176.028 176.300 0.002 0.000 1.336 85 D CA -0.501 53.479 54.000 -0.033 0.000 0.976 85 D CB 0.156 40.939 40.800 -0.029 0.000 1.257 85 D HN -0.141 nan 8.370 nan 0.000 0.570 86 c N 2.820 121.432 118.600 0.020 0.000 2.693 86 c HA 0.749 5.319 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 0.371 56.723 56.329 0.038 0.000 1.705 86 c CB -1.161 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 0.911 109.740 108.800 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 -0.399 44.732 45.100 0.051 0.000 0.866 87 G HN 0.119 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 -0.258 4.092 4.350 0.000 0.000 0.285 88 E C 1.667 178.131 176.600 -0.228 0.000 0.972 88 E CA 2.473 58.874 56.400 0.001 0.000 0.915 88 E CB -1.539 28.250 29.700 0.148 0.000 1.466 88 E HN 2.831 nan 8.360 nan 0.000 0.432 89 G N 0.279 108.969 108.800 -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 0.063 174.782 174.900 -0.302 0.000 0.976 89 G CA 0.713 45.667 45.100 -0.244 0.000 0.655 89 G HN 0.472 nan 8.290 nan 0.000 0.533 90 H N 1.041 120.110 119.070 -0.001 0.000 2.527 90 H HA 0.520 5.076 4.556 0.000 0.000 0.321 90 H C 0.901 176.224 175.328 -0.008 0.000 1.087 90 H CA 0.229 56.276 56.048 -0.000 0.000 1.337 90 H CB 1.458 31.221 29.762 0.002 0.000 1.440 90 H HN 0.450 nan 8.280 nan 0.000 0.490 91 S N 2.281 118.044 115.700 0.105 0.000 2.592 91 S HA 0.435 4.905 4.470 0.000 0.000 0.271 91 S C 0.592 175.200 174.600 0.014 0.000 1.326 91 S CA -0.612 57.614 58.200 0.043 0.000 1.024 91 S CB 0.686 63.955 63.200 0.115 0.000 0.921 91 S HN 0.857 nan 8.310 nan 0.000 0.527 92 c N 1.161 119.729 118.600 -0.053 0.000 3.321 92 c HA 0.556 5.127 4.570 0.000 0.000 0.329 92 c C -0.921 173.079 174.090 -0.150 0.000 1.394 92 c CA -0.963 55.311 56.329 -0.091 0.000 1.291 92 c CB 0.432 42.954 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 0.452 175.828 175.328 0.080 0.000 1.323 93 H CA 0.560 56.670 56.048 0.102 0.000 1.401 93 H CB 0.901 30.720 29.762 0.095 0.000 1.556 93 H HN 0.740 nan 8.280 nan 0.000 0.502 94 S N 3.996 119.768 115.700 0.120 0.000 2.545 94 S HA 0.135 4.605 4.470 0.000 0.000 0.275 94 S C -1.456 173.177 174.600 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 64.141 63.200 0.034 0.000 0.938 94 S HN 0.400 nan 8.310 nan 0.000 0.496 95 P HA 0.147 nan 4.420 nan 0.000 0.255 95 P C 0.257 177.552 177.300 -0.008 0.000 1.248 95 P CA 0.239 63.369 63.100 0.050 0.000 0.807 95 P CB 0.261 32.048 31.700 0.146 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 0.185 176.215 176.094 -0.108 0.000 1.373 96 V CA -0.668 61.601 62.300 -0.053 0.000 1.193 96 V CB -0.266 31.621 31.823 0.108 0.000 1.236 96 V HN 0.040 nan 8.190 nan 0.000 0.582 97 A N 1.161 123.909 122.820 -0.120 0.000 2.546 97 A HA 0.453 4.773 4.320 0.000 0.000 0.243 97 A C -0.046 177.424 177.584 -0.191 0.000 1.063 97 A CA 0.287 52.258 52.037 -0.109 0.000 0.757 97 A CB 0.051 19.020 19.000 -0.053 0.000 0.991 97 A HN 0.594 nan 8.150 nan 0.000 0.503 98 L N 2.778 123.841 121.223 -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 0.798 42.310 42.059 -0.912 0.000 1.150 98 L HN 0.846 nan 8.230 nan 0.000 0.442 99 E N 2.873 122.918 120.200 -0.258 0.000 2.094 99 E HA 0.162 4.512 4.350 0.000 0.000 0.193 99 E C 0.335 176.880 176.600 -0.092 0.000 0.950 99 E CA 0.541 56.872 56.400 -0.115 0.000 0.842 99 E CB 0.527 30.124 29.700 -0.172 0.000 0.816 99 E HN 0.453 nan 8.360 nan 0.000 0.465 100 R N 0.011 120.410 120.500 -0.168 0.000 2.561 100 R HA 0.391 4.731 4.340 0.000 0.000 0.266 100 R C -1.598 174.597 176.300 -0.174 0.000 1.091 100 R CA -0.336 55.701 56.100 -0.105 0.000 0.927 100 R CB 1.052 31.334 30.300 -0.030 0.000 1.240 100 R HN -0.079 nan 8.270 nan 0.000 0.449 101 I N 3.915 124.373 120.570 -0.186 0.000 2.355 101 I HA 0.462 4.632 4.170 0.000 0.000 0.288 101 I C -0.030 176.004 176.117 -0.138 0.000 0.999 101 I CA -0.685 60.425 61.300 -0.317 0.000 1.163 101 I CB 1.786 39.330 38.000 -0.759 0.000 1.316 101 I HN 0.358 nan 8.210 nan 0.000 0.454 102 R N 5.101 125.544 120.500 -0.095 0.000 2.346 102 R HA 0.383 4.723 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 -0.570 55.563 56.100 0.055 0.000 0.880 102 R CB 0.971 31.293 30.300 0.037 0.000 1.100 102 R HN 0.655 nan 8.270 nan 0.000 0.453 103 N N 1.665 120.538 118.700 0.290 0.000 2.622 103 N HA 0.032 4.772 4.740 0.000 0.000 0.304 103 N C -0.571 175.094 175.510 0.259 0.000 1.844 103 N CA -0.321 52.933 53.050 0.340 0.000 0.886 103 N CB 0.603 39.347 38.487 0.430 0.000 1.366 103 N HN 0.496 nan 8.380 nan 0.000 0.491 104 E N 0.234 120.590 120.200 0.260 0.000 2.299 104 E HA 0.196 4.546 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 0.343 56.808 56.400 0.109 0.000 0.851 104 E CB 0.218 29.979 29.700 0.101 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 1.465 179.021 177.584 -0.047 0.000 1.114 105 A CA 0.191 52.108 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 -0.014 114.507 114.554 -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 1.554 121.939 120.400 -0.025 0.000 2.371 107 D HA 0.091 4.731 4.640 0.000 0.000 0.221 107 D C 1.743 178.044 176.300 0.002 0.000 0.986 107 D CA 0.913 54.905 54.000 -0.012 0.000 0.899 107 D CB -0.837 39.960 40.800 -0.005 0.000 0.902 107 D HN 0.661 nan 8.370 nan 0.000 0.530 108 G N -0.406 108.414 108.800 0.034 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 0.395 175.399 174.900 0.173 0.000 0.986 108 G CA 0.262 45.418 45.100 0.094 0.000 0.643 108 G HN 0.465 nan 8.290 nan 0.000 0.522 109 T N 1.825 116.466 114.554 0.146 0.000 2.888 109 T HA 0.480 4.830 4.350 0.000 0.000 0.301 109 T C 0.607 175.470 174.700 0.271 0.000 1.001 109 T CA 0.304 62.512 62.100 0.180 0.000 1.147 109 T CB 1.157 70.140 68.868 0.192 0.000 0.931 109 T HN 0.358 nan 8.240 nan 0.000 0.541 110 L N 3.459 124.744 121.223 0.104 0.000 2.295 110 L HA 0.472 4.812 4.340 0.000 0.000 0.285 110 L C 0.491 177.240 176.870 -0.201 0.000 1.035 110 L CA -0.668 54.167 54.840 -0.008 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 4.659 124.807 120.400 -0.420 0.000 2.292 111 K HA 0.528 4.848 4.320 0.000 0.000 0.270 111 K C -0.993 175.454 176.600 -0.254 0.000 1.062 111 K CA -0.423 55.542 56.287 -0.537 0.000 0.916 111 K CB 0.615 32.426 32.500 -1.148 0.000 1.166 111 K HN 0.493 nan 8.250 nan 0.000 0.458 112 I N 3.281 123.744 120.570 -0.179 0.000 2.359 112 I HA 0.191 4.361 4.170 0.000 0.000 0.294 112 I C -0.066 175.932 176.117 -0.199 0.000 0.987 112 I CA -0.615 60.560 61.300 -0.208 0.000 1.225 112 I CB 1.757 39.608 38.000 -0.247 0.000 1.366 112 I HN 0.512 nan 8.210 nan 0.000 0.466 113 Q N 6.297 125.906 119.800 -0.318 0.000 2.333 113 Q HA 0.623 4.963 4.340 0.000 0.000 0.265 113 Q C -1.185 174.537 176.000 -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 0.423 120.078 119.914 -0.431 0.000 3.103 114 V HA 0.515 4.635 4.120 0.000 0.000 0.318 114 V C 0.851 176.766 176.094 -0.297 0.000 1.114 114 V CA -0.044 62.062 62.300 -0.324 0.000 1.020 114 V CB 1.444 33.107 31.823 -0.266 0.000 1.085 114 V HN 0.883 nan 8.190 nan 0.000 0.446 115 S N 1.496 116.967 115.700 -0.380 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 0.880 58.637 58.200 -0.740 0.000 0.949 115 S CB -0.975 61.660 63.200 -0.941 0.000 0.774 115 S HN 1.011 nan 8.310 nan 0.000 0.510 116 L N -0.431 120.657 121.223 -0.226 0.000 2.469 116 L HA 0.642 4.982 4.340 0.000 0.000 0.253 116 L C -0.238 176.485 176.870 -0.246 0.000 1.143 116 L CA -0.801 53.911 54.840 -0.213 0.000 0.804 116 L CB -0.007 41.855 42.059 -0.328 0.000 1.214 116 L HN 0.019 nan 8.230 nan 0.000 0.476 117 Q N 0.792 120.420 119.800 -0.287 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 2.058 30.604 28.738 -0.320 0.000 1.247 117 Q HN 0.549 nan 8.270 nan 0.000 0.455 118 I N 0.648 121.086 120.570 -0.220 0.000 2.440 118 I HA 0.413 4.583 4.170 0.000 0.000 0.294 118 I C 1.260 177.268 176.117 -0.182 0.000 0.995 118 I CA 0.167 61.371 61.300 -0.160 0.000 1.306 118 I CB 1.242 39.196 38.000 -0.076 0.000 1.407 118 I HN 0.883 nan 8.210 nan 0.000 0.501 119 G N 5.144 113.857 108.800 -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 -0.029 174.693 174.900 -0.297 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 0.114 120.466 120.570 -0.364 0.000 2.545 120 I HA 0.488 4.658 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 59.858 61.300 -0.419 0.000 1.068 120 I CB 1.624 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 1.922 122.225 120.400 -0.162 0.000 2.109 121 K HA 0.351 4.671 4.320 0.000 0.000 0.243 121 K C 1.243 177.795 176.600 -0.081 0.000 1.006 121 K CA -0.343 55.884 56.287 -0.100 0.000 0.917 121 K CB 1.209 33.669 32.500 -0.066 0.000 1.081 121 K HN 0.737 nan 8.250 nan 0.000 0.468 122 T N -2.115 112.400 114.554 -0.065 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 63.660 62.100 -0.051 0.000 1.131 122 T CB -0.382 68.450 68.868 -0.059 0.000 0.871 122 T HN 0.702 nan 8.240 nan 0.000 0.479 123 D N 1.081 121.470 120.400 -0.018 0.000 2.336 123 D HA 0.051 4.691 4.640 0.000 0.000 0.229 123 D C 0.457 176.767 176.300 0.017 0.000 1.061 123 D CA 0.182 54.182 54.000 -0.000 0.000 0.875 123 D CB -0.490 40.310 40.800 0.000 0.000 0.904 123 D HN 0.440 nan 8.370 nan 0.000 0.525 124 D N -0.881 119.527 120.400 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 -1.984 38.870 40.800 0.090 0.000 1.089 124 D HN 0.521 nan 8.370 nan 0.000 0.438 125 S N 0.548 116.277 115.700 0.048 0.000 2.572 125 S HA 0.221 4.691 4.470 0.000 0.000 0.279 125 S C -0.013 174.625 174.600 0.064 0.000 1.341 125 S CA -0.191 58.069 58.200 0.101 0.000 1.043 125 S CB 0.901 64.136 63.200 0.058 0.000 0.887 125 S HN 0.155 nan 8.310 nan 0.000 0.516 126 H N 1.311 120.369 119.070 -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 0.052 56.083 56.048 -0.029 0.000 1.446 126 H CB 0.648 30.408 29.762 -0.003 0.000 1.462 126 H HN 0.637 nan 8.280 nan 0.000 0.499 127 D N 3.733 124.158 120.400 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 0.451 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 -0.148 4.512 4.660 0.000 0.000 0.270 128 W C 0.838 177.354 176.519 -0.005 0.000 1.233 128 W CA 1.536 58.879 57.345 -0.002 0.000 1.226 128 W CB -1.369 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 -1.459 112.650 114.554 -0.743 0.000 3.113 129 T HA 0.091 4.441 4.350 0.000 0.000 0.256 129 T C 0.760 175.286 174.700 -0.291 0.000 1.131 129 T CA 0.335 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 -1.033 175.507 176.600 -0.099 0.000 1.008 130 K CA -0.969 55.245 56.287 -0.122 0.000 0.869 130 K CB 2.414 34.846 32.500 -0.112 0.000 1.171 130 K HN 0.266 nan 8.250 nan 0.000 0.447 131 L N 0.695 121.867 121.223 -0.084 0.000 2.472 131 L HA 0.497 4.837 4.340 0.000 0.000 0.260 131 L C -1.331 175.489 176.870 -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 44.007 42.059 -0.130 0.000 1.348 131 L HN 0.662 nan 8.230 nan 0.000 0.408 132 R N 3.107 123.529 120.500 -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 0.608 120.775 120.300 -0.221 0.000 2.576 133 Y HA 0.563 5.113 4.550 0.000 0.000 0.346 133 Y C -0.732 175.113 175.900 -0.092 0.000 1.018 133 Y CA -1.929 56.030 58.100 -0.234 0.000 1.050 133 Y CB 1.580 39.805 38.460 -0.392 0.000 1.280 133 Y HN 0.547 nan 8.280 nan 0.000 0.474 134 M N 3.680 123.252 119.600 -0.047 0.000 2.156 134 M HA 0.210 4.690 4.480 0.000 0.000 0.345 134 M C -1.113 175.175 176.300 -0.019 0.000 1.398 134 M CA -0.030 55.235 55.300 -0.059 0.000 1.148 134 M CB -0.112 32.513 32.600 0.041 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 -0.149 0.000 2.467 135 D HA 0.252 4.892 4.640 0.000 0.000 0.220 135 D C 0.117 176.436 176.300 0.033 0.000 1.103 135 D CA 0.339 54.329 54.000 -0.016 0.000 0.886 135 D CB 0.069 40.799 40.800 -0.117 0.000 1.025 135 D HN 0.958 nan 8.370 nan 0.000 0.514 136 N N 1.751 120.490 118.700 0.064 0.000 3.267 136 N HA -0.335 4.405 4.740 0.000 0.000 0.194 136 N C 0.948 176.476 175.510 0.030 0.000 0.368 136 N CA 1.478 54.560 53.050 0.054 0.000 2.017 136 N CB -0.889 37.644 38.487 0.077 0.000 1.401 136 N HN 0.477 nan 8.380 nan 0.000 0.383 137 H N -0.345 118.727 119.070 0.004 0.000 2.615 137 H HA 0.344 4.900 4.556 0.000 0.000 0.275 137 H C -0.098 175.226 175.328 -0.008 0.000 0.981 137 H CA 0.810 56.858 56.048 0.000 0.000 1.252 137 H CB 0.452 30.212 29.762 -0.004 0.000 1.447 137 H HN 0.183 nan 8.280 nan 0.000 0.498 138 M N 1.396 121.067 119.600 0.118 0.000 2.528 138 M HA 0.362 4.842 4.480 0.000 0.000 0.321 138 M C -2.487 173.782 176.300 -0.052 0.000 1.153 138 M CA -2.472 52.850 55.300 0.037 0.000 0.951 138 M CB 1.686 34.291 32.600 0.009 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 -0.260 0.000 1.218 139 P CA -0.281 62.711 63.100 -0.180 0.000 0.780 139 P CB 0.661 32.298 31.700 -0.105 0.000 0.901 140 A N 1.682 124.198 122.820 -0.507 0.000 2.469 140 A HA 0.584 4.904 4.320 0.000 0.000 0.299 140 A C -0.981 176.398 177.584 -0.342 0.000 1.098 140 A CA -0.572 51.199 52.037 -0.443 0.000 0.737 140 A CB 0.886 19.589 19.000 -0.495 0.000 1.312 140 A HN 0.376 nan 8.150 nan 0.000 0.414 141 D N 0.486 120.840 120.400 -0.077 0.000 2.255 141 D HA 0.649 5.289 4.640 0.000 0.000 0.249 141 D C 0.048 176.477 176.300 0.215 0.000 1.078 141 D CA 0.723 54.745 54.000 0.037 0.000 0.896 141 D CB 1.745 42.547 40.800 0.003 0.000 1.194 141 D HN 0.828 nan 8.370 nan 0.000 0.429 142 A N 1.670 124.611 122.820 0.201 0.000 2.566 142 A HA 0.492 4.812 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 0.212 0.000 0.707 142 A CB 1.367 20.547 19.000 0.299 0.000 1.302 142 A HN 0.312 nan 8.150 nan 0.000 0.409 143 E N 0.318 120.565 120.200 0.078 0.000 2.331 143 E HA 0.188 4.538 4.350 0.000 0.000 0.272 143 E C 0.783 177.397 176.600 0.025 0.000 1.036 143 E CA -0.349 56.064 56.400 0.022 0.000 0.864 143 E CB 1.450 31.161 29.700 0.019 0.000 1.035 143 E HN 0.676 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 1.703 178.031 176.300 0.048 0.000 1.100 144 R CA 1.880 57.984 56.100 0.006 0.000 0.980 144 R CB -0.537 29.763 30.300 0.000 0.000 0.875 144 R HN 0.532 nan 8.270 nan 0.000 0.445 145 A N -0.120 122.722 122.820 0.036 0.000 1.978 145 A HA -0.018 4.302 4.320 0.000 0.000 0.220 145 A C 2.264 179.901 177.584 0.088 0.000 1.170 145 A CA 1.513 53.586 52.037 0.059 0.000 0.636 145 A CB -1.200 17.820 19.000 0.032 0.000 0.810 145 A HN 0.536 nan 8.150 nan 0.000 0.448 146 G N -1.129 107.732 108.800 0.102 0.000 2.650 146 G HA2 0.240 4.200 3.960 0.000 0.000 0.214 146 G HA3 0.240 4.200 3.960 0.000 0.000 0.214 146 G C 0.560 175.605 174.900 0.243 0.000 1.136 146 G CA 0.274 45.466 45.100 0.153 0.000 0.789 146 G HN 0.459 nan 8.290 nan 0.000 0.536 147 L N 1.590 122.920 121.223 0.178 0.000 2.410 147 L HA 0.553 4.893 4.340 0.000 0.000 0.273 147 L C -0.523 176.456 176.870 0.182 0.000 1.152 147 L CA -0.594 54.321 54.840 0.125 0.000 0.855 147 L CB 0.271 42.349 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 -1.449 174.346 175.800 -0.007 0.000 1.085 148 F CA -1.162 56.843 58.000 0.009 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 2.796 122.791 119.914 0.136 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 33.791 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 -0.167 176.172 176.300 0.064 0.000 1.037 150 R CA -0.244 55.916 56.100 0.100 0.000 0.894 150 R CB 2.033 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 -1.502 113.086 114.554 0.057 0.000 3.166 151 T HA 0.100 4.450 4.350 0.000 0.000 0.182 151 T C 1.527 176.270 174.700 0.071 0.000 0.810 151 T CA 0.661 62.803 62.100 0.071 0.000 1.441 151 T CB -0.691 68.226 68.868 0.081 0.000 2.201 151 T HN 0.593 nan 8.240 nan 0.000 0.414 152 S N 1.127 116.866 115.700 0.065 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 0.050 0.000 0.914 152 S CB -0.280 62.947 63.200 0.046 0.000 0.782 152 S HN 1.078 nan 8.310 nan 0.000 0.520 153 A N 1.062 123.906 122.820 0.041 0.000 2.602 153 A HA 0.796 5.116 4.320 0.000 0.000 0.290 153 A C -3.287 174.318 177.584 0.036 0.000 1.114 153 A CA -1.948 50.106 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 0.041 0.000 0.776 154 P CB 0.270 31.983 31.700 0.023 0.000 0.876 155 c N 1.554 120.179 118.600 0.042 0.000 2.351 155 c HA 0.420 4.990 4.570 0.000 0.000 0.359 155 c C 0.572 174.674 174.090 0.020 0.000 1.193 155 c CA -0.096 56.244 56.329 0.019 0.000 2.270 155 c CB 0.748 43.251 42.510 -0.012 0.000 2.369 155 c HN 0.469 nan 8.230 nan 0.000 0.553 156 T N 2.718 117.278 114.554 0.010 0.000 2.738 156 T HA 0.366 4.716 4.350 0.000 0.000 0.298 156 T C -0.062 174.632 174.700 -0.010 0.000 0.962 156 T CA 0.167 62.273 62.100 0.009 0.000 0.972 156 T CB -0.120 68.756 68.868 0.013 0.000 0.928 156 T HN 0.364 nan 8.240 nan 0.000 0.474 157 I N 3.916 124.482 120.570 -0.008 0.000 2.436 157 I HA 0.115 4.285 4.170 0.000 0.000 0.289 157 I C 1.835 177.926 176.117 -0.043 0.000 1.083 157 I CA -0.204 61.076 61.300 -0.033 0.000 1.372 157 I CB 1.021 39.012 38.000 -0.016 0.000 1.408 157 I HN 0.723 nan 8.210 nan 0.000 0.516 158 T N 1.255 115.759 114.554 -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 0.837 109.499 108.800 -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 -1.238 113.379 114.554 0.105 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 -0.795 61.451 62.100 0.243 0.000 1.007 160 T CB 2.045 70.980 68.868 0.112 0.000 1.055 160 T HN 1.165 nan 8.240 nan 0.000 0.451 161 M N 2.768 122.619 119.600 0.418 0.000 2.331 161 M HA 0.546 5.026 4.480 0.000 0.000 0.249 161 M C 0.357 176.764 176.300 0.178 0.000 1.010 161 M CA 1.210 56.623 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 1.604 nan 8.290 nan 0.000 0.472 162 G N 3.461 112.262 108.800 0.002 0.000 2.622 162 G HA2 -0.298 3.662 3.960 0.000 0.000 0.307 162 G HA3 -0.298 3.662 3.960 0.000 0.000 0.307 162 G C 0.537 175.394 174.900 -0.072 0.000 1.226 162 G CA 0.473 45.579 45.100 0.009 0.000 0.997 162 G HN 0.890 nan 8.290 nan 0.000 0.551 163 H N 0.392 119.488 119.070 0.044 0.000 2.556 163 H HA 0.234 4.790 4.556 0.000 0.000 0.268 163 H C 0.610 175.589 175.328 -0.583 0.000 0.996 163 H CA 0.962 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 0.437 120.456 119.950 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 57.264 58.000 0.133 0.000 0.979 164 F CB 1.615 40.757 39.000 0.237 0.000 1.137 164 F HN -0.247 nan 8.300 nan 0.000 0.463 165 I N 3.794 124.440 120.570 0.126 0.000 2.545 165 I HA 0.368 4.538 4.170 0.000 0.000 0.292 165 I C -1.089 174.916 176.117 -0.187 0.000 1.040 165 I CA -0.557 60.709 61.300 -0.056 0.000 1.068 165 I CB 2.084 40.023 38.000 -0.102 0.000 1.251 165 I HN 0.355 nan 8.210 nan 0.000 0.424 166 L N 5.589 126.611 121.223 -0.336 0.000 2.296 166 L HA 0.863 5.203 4.340 0.000 0.000 0.286 166 L C -0.172 176.580 176.870 -0.197 0.000 1.023 166 L CA -0.468 54.174 54.840 -0.330 0.000 0.812 166 L CB 1.587 43.347 42.059 -0.498 0.000 1.223 166 L HN 0.740 nan 8.230 nan 0.000 0.421 167 A N 4.126 126.863 122.820 -0.139 0.000 2.515 167 A HA 0.715 5.035 4.320 0.000 0.000 0.298 167 A C -0.947 176.602 177.584 -0.060 0.000 1.059 167 A CA -0.757 51.222 52.037 -0.097 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 0.487 4.827 4.340 0.000 0.000 0.332 168 R C -1.307 175.000 176.300 0.011 0.000 0.974 168 R CA -0.183 55.924 56.100 0.012 0.000 0.837 168 R CB 1.027 31.340 30.300 0.023 0.000 1.145 168 R HN 0.699 nan 8.270 nan 0.000 0.467 169 c N 4.540 123.150 118.600 0.017 0.000 2.411 169 c HA 0.546 5.116 4.570 0.000 0.000 0.330 169 c C -1.708 172.485 174.090 0.172 0.000 1.224 169 c CA -1.593 54.740 56.329 0.008 0.000 1.770 169 c CB 1.701 44.075 42.510 -0.227 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 -0.876 176.534 177.300 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 0.072 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 0.229 176.856 176.600 0.045 0.000 1.008 171 K CA 0.532 56.822 56.287 0.005 0.000 1.050 171 K CB -0.467 31.999 32.500 -0.057 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 0.034 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 -0.740 174.183 174.900 0.040 0.000 1.408 172 G CA -0.517 44.618 45.100 0.058 0.000 0.782 172 G HN 0.554 nan 8.290 nan 0.000 0.482 173 E N -0.768 119.482 120.200 0.083 0.000 2.514 173 E HA 0.160 4.510 4.350 0.000 0.000 0.215 173 E C 0.763 177.442 176.600 0.131 0.000 0.946 173 E CA 0.695 57.160 56.400 0.108 0.000 1.038 173 E CB 1.383 31.142 29.700 0.099 0.000 1.069 173 E HN 0.665 nan 8.360 nan 0.000 0.503 174 T N -1.501 113.138 114.554 0.143 0.000 2.901 174 T HA 0.719 5.069 4.350 0.000 0.000 0.293 174 T C -0.658 174.149 174.700 0.180 0.000 1.084 174 T CA -0.834 61.364 62.100 0.163 0.000 1.008 174 T CB 2.085 71.019 68.868 0.109 0.000 1.170 174 T HN -0.018 nan 8.240 nan 0.000 0.509 175 L N 1.025 122.344 121.223 0.160 0.000 2.406 175 L HA 0.684 5.024 4.340 0.000 0.000 0.272 175 L C -1.004 175.882 176.870 0.026 0.000 0.980 175 L CA -0.204 54.676 54.840 0.067 0.000 0.831 175 L CB 2.177 44.215 42.059 -0.034 0.000 1.253 175 L HN 0.970 nan 8.230 nan 0.000 0.406 176 T N 3.771 118.334 114.554 0.015 0.000 2.807 176 T HA 0.635 4.985 4.350 0.000 0.000 0.279 176 T C -0.890 173.762 174.700 -0.080 0.000 0.993 176 T CA -0.429 61.676 62.100 0.008 0.000 0.970 176 T CB 1.833 70.760 68.868 0.098 0.000 0.950 176 T HN 0.244 nan 8.240 nan 0.000 0.441 177 V N 2.410 122.215 119.914 -0.181 0.000 2.531 177 V HA 0.897 5.017 4.120 0.000 0.000 0.301 177 V C 0.417 176.234 176.094 -0.461 0.000 1.034 177 V CA -0.476 61.633 62.300 -0.318 0.000 0.865 177 V CB 1.697 33.369 31.823 -0.252 0.000 0.995 177 V HN 1.090 nan 8.190 nan 0.000 0.424 178 G N 3.116 111.337 108.800 -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 -0.625 43.898 45.100 -0.962 0.000 0.852 178 G HN 0.974 nan 8.290 nan 0.000 0.487 179 F N -2.098 117.668 119.950 -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 -1.108 56.850 58.000 -0.071 0.000 0.920 179 F CB 1.507 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 1.975 116.501 114.554 -0.047 0.000 2.770 180 T HA 0.368 4.718 4.350 0.000 0.000 0.283 180 T C -0.753 173.896 174.700 -0.084 0.000 0.988 180 T CA -0.514 61.492 62.100 -0.156 0.000 0.957 180 T CB 1.006 69.860 68.868 -0.023 0.000 0.930 180 T HN 0.758 nan 8.240 nan 0.000 0.443 181 D N 1.784 122.062 120.400 -0.204 0.000 2.398 181 D HA 0.175 4.815 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 -0.564 53.420 54.000 -0.028 0.000 1.037 181 D CB 0.101 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 -1.026 114.796 115.700 0.203 0.000 2.382 182 S HA -0.140 4.330 4.470 0.000 0.000 0.228 182 S C 1.573 176.228 174.600 0.092 0.000 1.027 182 S CA 0.965 59.257 58.200 0.153 0.000 0.991 182 S CB -0.383 62.924 63.200 0.179 0.000 0.823 182 S HN 0.461 nan 8.310 nan 0.000 0.469 183 R N 1.178 121.733 120.500 0.090 0.000 2.325 183 R HA 0.233 4.573 4.340 0.000 0.000 0.214 183 R C 0.140 176.446 176.300 0.010 0.000 0.961 183 R CA 0.081 56.211 56.100 0.051 0.000 1.086 183 R CB -0.244 30.093 30.300 0.062 0.000 1.037 183 R HN 0.271 nan 8.270 nan 0.000 0.493 184 K N 0.172 120.572 120.400 -0.000 0.000 3.274 184 K HA -0.153 4.167 4.320 0.000 0.000 0.300 184 K C -0.326 176.223 176.600 -0.085 0.000 1.230 184 K CA 0.690 56.957 56.287 -0.033 0.000 0.884 184 K CB -0.856 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 1.310 121.808 120.570 -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 1.344 39.207 38.000 -0.229 0.000 1.407 185 I HN -0.014 nan 8.210 nan 0.000 0.501 186 S N 7.052 122.511 115.700 -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 -0.604 0.000 1.299 186 S CA -0.267 57.703 58.200 -0.383 0.000 1.048 186 S CB 0.100 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 2.200 121.006 119.070 -0.440 0.000 2.589 187 H HA 0.518 5.074 4.556 0.000 0.000 0.351 187 H C -0.430 174.775 175.328 -0.205 0.000 1.074 187 H CA -0.570 55.261 56.048 -0.361 0.000 1.203 187 H CB 1.731 31.153 29.762 -0.567 0.000 1.558 187 H HN 0.689 nan 8.280 nan 0.000 0.522 188 S N 1.584 117.298 115.700 0.023 0.000 2.588 188 S HA 0.485 4.955 4.470 0.000 0.000 0.275 188 S C -0.806 173.803 174.600 0.015 0.000 1.130 188 S CA -0.803 57.397 58.200 -0.000 0.000 0.855 188 S CB 2.068 65.326 63.200 0.097 0.000 1.116 188 S HN 0.664 nan 8.310 nan 0.000 0.472 189 c N 2.397 120.988 118.600 -0.016 0.000 2.397 189 c HA 0.801 5.371 4.570 0.000 0.000 0.325 189 c C -0.468 173.647 174.090 0.042 0.000 1.201 189 c CA 0.098 56.434 56.329 0.012 0.000 1.377 189 c CB 0.239 42.738 42.510 -0.019 0.000 2.038 189 c HN 0.972 nan 8.230 nan 0.000 0.457 190 T N 5.561 120.172 114.554 0.095 0.000 2.779 190 T HA 0.502 4.852 4.350 0.000 0.000 0.280 190 T C -0.783 174.034 174.700 0.196 0.000 0.987 190 T CA -0.086 62.083 62.100 0.115 0.000 0.966 190 T CB 0.493 69.403 68.868 0.071 0.000 0.933 190 T HN 0.749 nan 8.240 nan 0.000 0.442 191 H N 3.066 122.138 119.070 0.003 0.000 2.572 191 H HA 0.335 4.891 4.556 0.000 0.000 0.359 191 H C -2.466 172.913 175.328 0.085 0.000 1.134 191 H CA -2.356 53.708 56.048 0.028 0.000 1.187 191 H CB 2.395 32.163 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 -0.995 176.473 177.300 0.280 0.000 1.253 192 P CA 0.226 63.425 63.100 0.164 0.000 0.766 192 P CB 0.029 31.781 31.700 0.087 0.000 0.845 193 F N 3.454 123.466 119.950 0.105 0.000 2.653 193 F HA 0.267 4.794 4.527 0.000 0.000 0.327 193 F C -0.663 175.222 175.800 0.143 0.000 1.195 193 F CA -1.016 57.054 58.000 0.117 0.000 0.993 193 F CB 1.233 40.284 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 -0.474 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 0.433 56.257 56.048 -0.374 0.000 1.479 194 H CB 0.080 29.691 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 0.307 4.863 4.556 0.000 0.000 0.317 195 H C -1.223 173.833 175.328 -0.454 0.000 1.006 195 H CA -0.725 55.056 56.048 -0.445 0.000 1.222 195 H CB 0.651 30.415 29.762 0.003 0.000 1.419 195 H HN 0.690 nan 8.280 nan 0.000 0.489 196 D N 6.684 126.605 120.400 -0.798 0.000 2.752 196 D HA 0.146 4.786 4.640 0.000 0.000 0.242 196 D C -2.724 173.305 176.300 -0.451 0.000 1.295 196 D CA -1.225 52.437 54.000 -0.563 0.000 0.846 196 D CB 0.978 41.530 40.800 -0.413 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 -2.231 174.955 177.300 -0.189 0.000 1.204 197 P CA -0.835 62.091 63.100 -0.289 0.000 0.768 197 P CB 0.011 31.573 31.700 -0.230 0.000 0.842 198 P HA 0.033 nan 4.420 nan 0.000 0.272 198 P C -0.167 177.064 177.300 -0.114 0.000 1.230 198 P CA -0.275 62.762 63.100 -0.106 0.000 0.788 198 P CB 0.549 32.207 31.700 -0.070 0.000 0.949 199 V N 3.179 123.025 119.914 -0.113 0.000 2.585 199 V HA 0.041 4.161 4.120 0.000 0.000 0.296 199 V C 0.259 176.311 176.094 -0.070 0.000 1.035 199 V CA -0.277 61.952 62.300 -0.119 0.000 1.084 199 V CB -0.283 31.475 31.823 -0.110 0.000 0.953 199 V HN 0.272 nan 8.190 nan 0.000 0.483 200 I N 8.018 128.553 120.570 -0.059 0.000 2.291 200 I HA 0.549 4.719 4.170 0.000 0.000 0.292 200 I C 0.923 177.081 176.117 0.069 0.000 1.064 200 I CA 1.389 62.695 61.300 0.010 0.000 1.269 200 I CB -0.164 37.854 38.000 0.029 0.000 1.418 200 I HN 1.036 nan 8.210 nan 0.000 0.485 201 G N 7.783 116.608 108.800 0.041 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 0.397 175.315 174.900 0.029 0.000 1.210 201 G CA -0.454 44.672 45.100 0.043 0.000 0.936 201 G HN 0.564 nan 8.290 nan 0.000 0.583 202 R N 0.758 121.270 120.500 0.020 0.000 2.565 202 R HA 0.361 4.701 4.340 0.000 0.000 0.347 202 R C -0.193 176.066 176.300 -0.068 0.000 1.010 202 R CA 0.071 56.168 56.100 -0.005 0.000 1.126 202 R CB 0.967 31.278 30.300 0.018 0.000 1.331 202 R HN 0.495 nan 8.270 nan 0.000 0.552 203 E N 0.957 121.151 120.200 -0.011 0.000 2.260 203 E HA 0.219 4.569 4.350 0.000 0.000 0.266 203 E C -1.162 175.498 176.600 0.100 0.000 0.887 203 E CA -0.598 55.802 56.400 -0.000 0.000 0.777 203 E CB 2.148 31.848 29.700 0.000 0.000 1.205 203 E HN -0.110 nan 8.360 nan 0.000 0.414 204 K N 3.724 124.116 120.400 -0.014 0.000 2.183 204 K HA 0.213 4.533 4.320 0.000 0.000 0.272 204 K C -0.644 175.877 176.600 -0.133 0.000 1.113 204 K CA -0.224 55.991 56.287 -0.120 0.000 0.949 204 K CB -0.148 32.261 32.500 -0.152 0.000 1.365 204 K HN 0.284 nan 8.250 nan 0.000 0.420 205 F N -1.413 118.407 119.950 -0.217 0.000 2.497 205 F HA 0.451 4.978 4.527 0.000 0.000 0.331 205 F C 0.873 176.498 175.800 -0.292 0.000 1.060 205 F CA -0.813 57.054 58.000 -0.222 0.000 0.989 205 F CB 0.692 39.642 39.000 -0.083 0.000 1.245 205 F HN 0.288 nan 8.300 nan 0.000 0.486 206 H N -0.262 118.877 119.070 0.115 0.000 2.316 206 H HA 0.195 4.751 4.556 0.000 0.000 0.314 206 H C 0.642 176.020 175.328 0.084 0.000 1.057 206 H CA 1.087 57.150 56.048 0.026 0.000 1.402 206 H CB -0.393 29.394 29.762 0.041 0.000 1.443 206 H HN 0.635 nan 8.280 nan 0.000 0.559 207 S N 1.971 117.869 115.700 0.331 0.000 2.541 207 S HA 0.294 4.764 4.470 0.000 0.000 0.283 207 S C 0.037 174.838 174.600 0.335 0.000 1.196 207 S CA -1.188 57.162 58.200 0.249 0.000 1.062 207 S CB 1.464 64.762 63.200 0.163 0.000 1.009 207 S HN 0.457 nan 8.310 nan 0.000 0.502 208 R N 1.682 122.331 120.500 0.248 0.000 2.401 208 R HA 0.467 4.807 4.340 0.000 0.000 0.299 208 R C -2.434 173.918 176.300 0.087 0.000 1.064 208 R CA -1.126 55.113 56.100 0.231 0.000 1.000 208 R CB -0.792 29.611 30.300 0.172 0.000 0.973 208 R HN 0.443 nan 8.270 nan 0.000 0.438 209 P HA 0.136 nan 4.420 nan 0.000 0.282 209 P C -0.303 176.986 177.300 -0.017 0.000 1.259 209 P CA -0.665 62.405 63.100 -0.050 0.000 0.826 209 P CB 1.319 32.922 31.700 -0.162 0.000 1.064 210 Q N -0.615 119.194 119.800 0.014 0.000 2.083 210 Q HA -0.074 4.266 4.340 0.000 0.000 0.198 210 Q C 0.801 176.839 176.000 0.065 0.000 0.969 210 Q CA 1.138 56.964 55.803 0.037 0.000 0.838 210 Q CB 0.061 28.826 28.738 0.046 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 -0.037 0.000 2.622 211 H HA 0.577 5.133 4.556 0.000 0.000 0.363 211 H C -0.675 174.613 175.328 -0.066 0.000 1.151 211 H CA 0.220 56.243 56.048 -0.041 0.000 1.184 211 H CB 1.859 31.602 29.762 -0.032 0.000 1.643 211 H HN 0.251 nan 8.280 nan 0.000 0.531 212 G N 2.953 111.257 108.800 -0.826 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 -1.551 173.119 174.900 -0.384 0.000 1.278 212 G CA -0.972 43.721 45.100 -0.678 0.000 0.860 212 G HN 0.602 nan 8.290 nan 0.000 0.504 213 K N 0.912 121.162 120.400 -0.251 0.000 2.379 213 K HA 0.236 4.556 4.320 0.000 0.000 0.284 213 K C -0.234 176.309 176.600 -0.097 0.000 1.044 213 K CA 0.033 56.239 56.287 -0.136 0.000 0.974 213 K CB 0.356 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 4.911 125.074 120.200 -0.060 0.000 2.129 214 E HA 0.125 4.475 4.350 0.000 0.000 0.283 214 E C -0.597 175.989 176.600 -0.024 0.000 1.080 214 E CA -0.135 56.244 56.400 -0.036 0.000 0.867 214 E CB 0.755 30.442 29.700 -0.021 0.000 1.056 214 E HN 0.388 nan 8.360 nan 0.000 0.404 215 L N 5.208 126.421 121.223 -0.016 0.000 2.346 215 L HA 0.438 4.778 4.340 0.000 0.000 0.274 215 L C -2.310 174.558 176.870 -0.003 0.000 1.007 215 L CA -2.561 52.275 54.840 -0.007 0.000 0.818 215 L CB 1.798 43.858 42.059 0.002 0.000 1.284 215 L HN 0.276 nan 8.230 nan 0.000 0.424 216 P HA 0.135 nan 4.420 nan 0.000 0.276 216 P C -1.076 176.219 177.300 -0.009 0.000 1.235 216 P CA -0.427 62.668 63.100 -0.008 0.000 0.772 216 P CB 0.527 32.222 31.700 -0.009 0.000 0.871 217 c N 0.887 119.478 118.600 -0.014 0.000 3.173 217 c HA 0.856 5.426 4.570 0.000 0.000 0.310 217 c C -0.339 173.727 174.090 -0.041 0.000 1.306 217 c CA -0.768 55.547 56.329 -0.022 0.000 1.426 217 c CB 1.450 43.954 42.510 -0.010 0.000 1.800 217 c HN 0.592 nan 8.230 nan 0.000 0.470 218 S N 1.077 116.738 115.700 -0.065 0.000 2.537 218 S HA 0.863 5.333 4.470 0.000 0.000 0.301 218 S C -0.550 173.958 174.600 -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 1.374 nan 8.310 nan 0.000 0.501 219 T N 0.448 114.885 114.554 -0.195 0.000 2.816 219 T HA 0.549 4.899 4.350 0.000 0.000 0.299 219 T C -2.060 172.471 174.700 -0.281 0.000 1.230 219 T CA -0.551 61.427 62.100 -0.205 0.000 1.007 219 T CB 0.734 69.567 68.868 -0.058 0.000 1.289 219 T HN 0.549 nan 8.240 nan 0.000 0.508 220 Y N 2.152 122.462 120.300 0.017 0.000 2.404 220 Y HA 0.423 4.973 4.550 0.000 0.000 0.344 220 Y C 0.709 176.640 175.900 0.052 0.000 0.970 220 Y CA -0.902 57.221 58.100 0.038 0.000 1.180 220 Y CB 0.568 39.045 38.460 0.030 0.000 1.138 220 Y HN 0.428 nan 8.280 nan 0.000 0.510 221 V N 1.612 121.640 119.914 0.190 0.000 2.599 221 V HA -0.018 4.102 4.120 0.000 0.000 0.300 221 V C 0.779 177.028 176.094 0.259 0.000 1.034 221 V CA -0.523 61.870 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 2.753 122.663 119.800 0.183 0.000 2.541 222 Q HA 0.016 4.356 4.340 0.000 0.000 0.215 222 Q C 1.163 177.351 176.000 0.313 0.000 0.977 222 Q CA 0.781 56.718 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 -0.760 115.069 115.700 0.216 0.000 2.498 223 S HA 0.012 4.482 4.470 0.000 0.000 0.281 223 S C 1.261 175.880 174.600 0.031 0.000 1.265 223 S CA 0.036 58.299 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 -0.002 0.000 3.007 224 T HA 0.114 4.464 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 0.369 62.400 62.100 -0.116 0.000 1.118 224 T CB -0.578 68.291 68.868 0.001 0.000 0.889 224 T HN 1.041 nan 8.240 nan 0.000 0.506 225 A N 1.150 123.916 122.820 -0.091 0.000 2.511 225 A HA 0.621 4.941 4.320 0.000 0.000 0.242 225 A C 0.569 178.080 177.584 -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 0.875 nan 8.150 nan 0.000 0.498 226 A N 2.534 125.295 122.820 -0.098 0.000 2.328 226 A HA 0.579 4.899 4.320 0.000 0.000 0.318 226 A C 0.792 178.245 177.584 -0.219 0.000 1.347 226 A CA 0.199 52.167 52.037 -0.115 0.000 0.842 226 A CB 0.152 19.143 19.000 -0.015 0.000 1.148 226 A HN 1.387 nan 8.150 nan 0.000 0.499 227 T N -2.085 112.251 114.554 -0.365 0.000 3.010 227 T HA 0.056 4.406 4.350 0.000 0.000 0.252 227 T C 1.400 175.670 174.700 -0.717 0.000 0.963 227 T CA 1.097 62.856 62.100 -0.568 0.000 0.952 227 T CB -0.174 68.538 68.868 -0.261 0.000 1.182 227 T HN 0.651 nan 8.240 nan 0.000 0.495 228 T N 0.044 114.378 114.554 -0.366 0.000 3.234 228 T HA 0.326 4.676 4.350 0.000 0.000 0.235 228 T C 0.684 175.391 174.700 0.011 0.000 0.971 228 T CA -0.196 61.813 62.100 -0.151 0.000 1.292 228 T CB -0.395 68.428 68.868 -0.075 0.000 0.994 228 T HN 0.333 nan 8.240 nan 0.000 0.412 229 E N 2.201 122.406 120.200 0.008 0.000 2.404 229 E HA 0.348 4.698 4.350 0.000 0.000 0.261 229 E C -0.103 176.566 176.600 0.115 0.000 1.074 229 E CA -0.041 56.384 56.400 0.042 0.000 0.917 229 E CB 0.479 30.167 29.700 -0.021 0.000 0.965 229 E HN 0.730 nan 8.360 nan 0.000 0.433 230 E N 1.666 121.911 120.200 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 -0.858 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 -2.360 118.238 120.570 0.046 0.000 2.828 231 I HA 0.556 4.726 4.170 0.000 0.000 0.302 231 I C -0.695 175.432 176.117 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 3.277 123.477 120.200 -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 2.261 31.855 29.700 -0.177 0.000 1.062 232 E HN 0.565 nan 8.360 nan 0.000 0.401 233 V N 0.419 120.041 119.914 -0.487 0.000 2.962 233 V HA 0.716 4.836 4.120 0.000 0.000 0.313 233 V C -0.880 174.771 176.094 -0.738 0.000 1.099 233 V CA -0.895 60.995 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 0.945 119.734 119.070 -0.467 0.000 2.981 234 H HA 0.692 5.248 4.556 0.000 0.000 0.327 234 H C -0.681 174.688 175.328 0.068 0.000 1.342 234 H CA -1.362 54.559 56.048 -0.211 0.000 1.123 234 H CB 1.049 30.725 29.762 -0.144 0.000 1.851 234 H HN 0.759 nan 8.280 nan 0.000 0.531 235 M N 1.998 121.875 119.600 0.461 0.000 2.248 235 M HA 0.116 4.596 4.480 0.000 0.000 0.343 235 M C -2.048 174.442 176.300 0.316 0.000 1.243 235 M CA -0.702 54.829 55.300 0.384 0.000 1.025 235 M CB 0.235 33.010 32.600 0.291 0.000 1.759 235 M HN 0.558 nan 8.290 nan 0.000 0.452 236 P HA 0.220 nan 4.420 nan 0.000 0.280 236 P C -2.566 174.784 177.300 0.083 0.000 1.278 236 P CA -0.512 62.664 63.100 0.126 0.000 0.787 236 P CB -0.122 31.642 31.700 0.107 0.000 1.163 237 P HA 0.393 nan 4.420 nan 0.000 0.332 237 P C -1.229 176.064 177.300 -0.011 0.000 1.256 237 P CA -0.344 62.761 63.100 0.008 0.000 0.819 237 P CB 1.120 32.827 31.700 0.011 0.000 1.377 238 D N -0.832 119.557 120.400 -0.018 0.000 2.326 238 D HA 0.376 5.016 4.640 0.000 0.000 0.248 238 D C -0.405 175.859 176.300 -0.060 0.000 1.001 238 D CA 0.044 54.027 54.000 -0.028 0.000 0.961 238 D CB 0.601 41.398 40.800 -0.004 0.000 1.183 238 D HN 0.117 nan 8.370 nan 0.000 0.502 239 T N 1.946 116.424 114.554 -0.128 0.000 2.801 239 T HA 0.410 4.760 4.350 0.000 0.000 0.306 239 T C -2.457 172.163 174.700 -0.134 0.000 1.020 239 T CA -1.379 60.595 62.100 -0.210 0.000 0.948 239 T CB 1.176 69.734 68.868 -0.517 0.000 0.962 239 T HN 0.020 nan 8.240 nan 0.000 0.465 240 P HA 0.310 nan 4.420 nan 0.000 0.267 240 P C -0.672 176.557 177.300 -0.118 0.000 1.205 240 P CA -0.104 62.915 63.100 -0.135 0.000 0.765 240 P CB 0.446 32.093 31.700 -0.088 0.000 0.828 241 D N 2.026 122.357 120.400 -0.116 0.000 2.478 241 D HA 0.148 4.788 4.640 0.000 0.000 0.240 241 D C 0.694 176.952 176.300 -0.070 0.000 1.364 241 D CA -0.487 53.475 54.000 -0.063 0.000 0.987 241 D CB 0.921 41.715 40.800 -0.011 0.000 1.328 241 D HN 0.041 nan 8.370 nan 0.000 0.584 242 R N 0.948 121.414 120.500 -0.057 0.000 2.235 242 R HA -0.025 4.315 4.340 0.000 0.000 0.213 242 R C 1.623 177.906 176.300 -0.029 0.000 1.059 242 R CA 1.321 57.393 56.100 -0.045 0.000 0.997 242 R CB -0.050 30.233 30.300 -0.028 0.000 0.884 242 R HN 0.522 nan 8.270 nan 0.000 0.462 243 T N -1.155 113.387 114.554 -0.020 0.000 3.007 243 T HA -0.007 4.343 4.350 0.000 0.000 0.270 243 T C 1.908 176.597 174.700 -0.018 0.000 1.107 243 T CA 0.576 62.668 62.100 -0.014 0.000 1.118 243 T CB -0.159 68.706 68.868 -0.005 0.000 0.889 243 T HN 0.125 nan 8.240 nan 0.000 0.506 244 L N -0.469 120.740 121.223 -0.024 0.000 2.201 244 L HA 0.209 4.549 4.340 0.000 0.000 0.212 244 L C 1.318 178.164 176.870 -0.041 0.000 1.105 244 L CA 0.771 55.593 54.840 -0.029 0.000 0.775 244 L CB -0.448 41.595 42.059 -0.028 0.000 0.913 244 L HN 0.328 nan 8.230 nan 0.000 0.440 245 M N -0.631 118.946 119.600 -0.038 0.000 2.363 245 M HA 0.322 4.802 4.480 0.000 0.000 0.343 245 M C -0.145 176.138 176.300 -0.029 0.000 1.165 245 M CA -0.130 55.147 55.300 -0.039 0.000 1.046 245 M CB 1.870 34.452 32.600 -0.031 0.000 1.648 245 M HN -0.009 nan 8.290 nan 0.000 0.452 246 S N 1.139 116.821 115.700 -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 56.939 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 0.930 120.722 119.800 -0.014 0.000 2.402 247 Q HA 0.348 4.688 4.340 0.000 0.000 0.238 247 Q C -0.410 175.583 176.000 -0.012 0.000 1.126 247 Q CA -0.053 55.744 55.803 -0.011 0.000 0.904 247 Q CB 0.071 28.805 28.738 -0.006 0.000 1.357 247 Q HN 0.715 nan 8.270 nan 0.000 0.491 248 Q N 2.176 121.967 119.800 -0.015 0.000 2.534 248 Q HA 0.161 4.501 4.340 0.000 0.000 0.223 248 Q C -0.349 175.644 176.000 -0.010 0.000 1.239 248 Q CA 0.388 56.183 55.803 -0.015 0.000 0.936 248 Q CB -0.108 28.618 28.738 -0.020 0.000 1.457 248 Q HN 0.934 nan 8.270 nan 0.000 0.547 249 S N 1.788 117.483 115.700 -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 1.582 59.779 58.200 -0.005 0.000 2.526 249 S CB -1.256 61.941 63.200 -0.005 0.000 1.373 249 S HN 0.812 nan 8.310 nan 0.000 0.497 250 G N 1.348 110.146 108.800 -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 -0.423 174.476 174.900 -0.001 0.000 0.958 250 G CA -0.068 45.031 45.100 -0.002 0.000 0.749 250 G HN 0.421 nan 8.290 nan 0.000 0.356 251 N N -0.451 118.246 118.700 -0.005 0.000 2.966 251 N HA 0.606 5.346 4.740 0.000 0.000 0.314 251 N C -1.048 174.455 175.510 -0.011 0.000 1.397 251 N CA -0.509 52.537 53.050 -0.006 0.000 0.776 251 N CB 1.950 40.432 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 -0.072 175.991 176.094 -0.052 0.000 1.020 252 V CA -0.607 61.677 62.300 -0.028 0.000 0.850 252 V CB 1.077 32.888 31.823 -0.020 0.000 0.987 252 V HN 0.574 nan 8.190 nan 0.000 0.436 253 K N 5.504 125.872 120.400 -0.055 0.000 2.367 253 K HA 0.579 4.899 4.320 0.000 0.000 0.263 253 K C -1.070 175.478 176.600 -0.087 0.000 1.000 253 K CA -0.189 56.056 56.287 -0.069 0.000 0.891 253 K CB 0.795 33.266 32.500 -0.048 0.000 1.117 253 K HN 0.621 nan 8.250 nan 0.000 0.443 254 I N 4.284 124.774 120.570 -0.135 0.000 2.297 254 I HA 0.199 4.369 4.170 0.000 0.000 0.291 254 I C -0.368 175.680 176.117 -0.116 0.000 1.033 254 I CA -0.329 60.880 61.300 -0.151 0.000 1.253 254 I CB 1.647 39.479 38.000 -0.280 0.000 1.396 254 I HN 0.557 nan 8.210 nan 0.000 0.476 255 T N 6.087 120.596 114.554 -0.075 0.000 2.770 255 T HA 0.140 4.490 4.350 0.000 0.000 0.297 255 T C 1.404 176.077 174.700 -0.044 0.000 0.997 255 T CA -0.642 61.425 62.100 -0.055 0.000 0.949 255 T CB 1.379 70.222 68.868 -0.041 0.000 0.941 255 T HN 0.501 nan 8.240 nan 0.000 0.457 256 V N 1.596 121.486 119.914 -0.040 0.000 2.427 256 V HA -0.072 4.048 4.120 0.000 0.000 0.248 256 V C 0.721 176.797 176.094 -0.029 0.000 1.051 256 V CA 0.972 63.256 62.300 -0.028 0.000 1.048 256 V CB -1.401 30.412 31.823 -0.017 0.000 0.666 256 V HN 1.054 nan 8.190 nan 0.000 0.456 257 N N 0.809 119.492 118.700 -0.030 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 53.684 53.050 -0.031 0.000 0.707 257 N CB -1.589 36.880 38.487 -0.030 0.000 0.937 257 N HN 1.392 nan 8.380 nan 0.000 0.545 258 G N -0.986 107.796 108.800 -0.031 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 -0.127 174.749 174.900 -0.041 0.000 1.025 258 G CA 0.817 45.898 45.100 -0.031 0.000 0.769 258 G HN 0.585 nan 8.290 nan 0.000 0.507 259 Q N -0.967 118.807 119.800 -0.042 0.000 2.445 259 Q HA 0.668 5.008 4.340 0.000 0.000 0.281 259 Q C -0.548 175.441 176.000 -0.019 0.000 1.101 259 Q CA -0.720 55.051 55.803 -0.054 0.000 0.833 259 Q CB 1.611 30.294 28.738 -0.091 0.000 1.416 259 Q HN 0.157 nan 8.270 nan 0.000 0.451 260 T N 1.129 115.678 114.554 -0.009 0.000 2.753 260 T HA 0.405 4.755 4.350 0.000 0.000 0.297 260 T C -0.661 174.061 174.700 0.036 0.000 0.981 260 T CA -0.410 61.702 62.100 0.020 0.000 0.956 260 T CB 0.413 69.294 68.868 0.022 0.000 0.936 260 T HN 0.190 nan 8.240 nan 0.000 0.463 261 V N 4.333 124.284 119.914 0.062 0.000 2.459 261 V HA 0.482 4.602 4.120 0.000 0.000 0.295 261 V C 0.325 176.503 176.094 0.141 0.000 1.029 261 V CA -1.016 61.339 62.300 0.090 0.000 0.874 261 V CB 1.713 33.584 31.823 0.079 0.000 0.985 261 V HN 0.697 nan 8.190 nan 0.000 0.438 262 R N 4.089 124.653 120.500 0.106 0.000 2.229 262 R HA 0.515 4.855 4.340 0.000 0.000 0.328 262 R C -1.371 175.023 176.300 0.158 0.000 1.009 262 R CA -0.431 55.719 56.100 0.082 0.000 0.864 262 R CB 0.864 31.178 30.300 0.023 0.000 1.085 262 R HN 0.797 nan 8.270 nan 0.000 0.453 263 Y N 0.740 121.066 120.300 0.043 0.000 2.499 263 Y HA 0.615 5.165 4.550 0.000 0.000 0.347 263 Y C -1.376 174.564 175.900 0.067 0.000 0.987 263 Y CA -1.179 56.954 58.100 0.055 0.000 1.044 263 Y CB 1.733 40.209 38.460 0.026 0.000 1.245 263 Y HN 0.319 nan 8.280 nan 0.000 0.461 264 K N 3.588 124.094 120.400 0.177 0.000 2.565 264 K HA 0.635 4.955 4.320 0.000 0.000 0.249 264 K C -1.929 174.763 176.600 0.153 0.000 0.958 264 K CA -0.478 55.860 56.287 0.086 0.000 0.806 264 K CB 1.932 34.451 32.500 0.032 0.000 1.194 264 K HN 0.880 nan 8.250 nan 0.000 0.434 265 c N 1.599 120.277 118.600 0.130 0.000 2.507 265 c HA 0.314 4.884 4.570 0.000 0.000 0.319 265 c C 0.655 174.784 174.090 0.066 0.000 1.208 265 c CA -0.928 55.469 56.329 0.113 0.000 1.619 265 c CB 0.969 43.559 42.510 0.134 0.000 2.230 265 c HN 0.810 nan 8.230 nan 0.000 0.492 266 N N 1.200 119.932 118.700 0.052 0.000 3.111 266 N HA 0.266 5.006 4.740 0.000 0.000 0.302 266 N C -0.717 174.811 175.510 0.031 0.000 1.317 266 N CA 0.219 53.288 53.050 0.033 0.000 1.151 266 N CB -0.362 38.141 38.487 0.027 0.000 1.456 266 N HN 0.677 nan 8.380 nan 0.000 0.547 267 c N -1.795 116.827 118.600 0.036 0.000 3.318 267 c HA 0.830 5.400 4.570 0.000 0.000 0.329 267 c C 1.035 175.144 174.090 0.031 0.000 1.449 267 c CA -1.015 55.334 56.329 0.033 0.000 1.397 267 c CB 1.132 43.666 42.510 0.039 0.000 1.810 267 c HN 0.442 nan 8.230 nan 0.000 0.449 268 G N -0.498 108.318 108.800 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 0.514 175.434 174.900 0.032 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 -0.540 108.276 108.800 0.027 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 0.637 175.562 174.900 0.042 0.000 1.200 269 G CA 0.308 45.428 45.100 0.032 0.000 0.951 269 G HN 1.463 nan 8.290 nan 0.000 0.566 270 S N 2.696 118.433 115.700 0.062 0.000 4.183 270 S HA 0.191 4.661 4.470 0.000 0.000 0.195 270 S C 1.577 176.267 174.600 0.149 0.000 1.421 270 S CA 0.423 58.675 58.200 0.086 0.000 0.920 270 S CB -0.519 62.744 63.200 0.104 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 0.092 0.000 2.398 271 N HA 0.005 4.745 4.740 0.000 0.000 0.188 271 N C 0.129 175.626 175.510 -0.023 0.000 1.122 271 N CA 0.039 53.158 53.050 0.115 0.000 0.866 271 N CB 0.587 39.116 38.487 0.069 0.000 0.970 271 N HN 0.557 nan 8.380 nan 0.000 0.462 272 E N -0.510 119.575 120.200 -0.191 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 -0.546 0.000 0.884 272 E CA -0.843 55.313 56.400 -0.407 0.000 0.753 272 E CB 2.314 31.900 29.700 -0.190 0.000 1.213 272 E HN 0.266 nan 8.360 nan 0.000 0.432 273 G N 1.777 110.153 108.800 -0.708 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 -2.120 172.630 174.900 -0.251 0.000 1.586 273 G CA -0.942 43.917 45.100 -0.402 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 -0.049 0.000 2.353 274 L HA 0.680 5.020 4.340 0.000 0.000 0.269 274 L C 0.672 177.593 176.870 0.086 0.000 1.085 274 L CA -0.267 54.591 54.840 0.029 0.000 0.938 274 L CB 0.864 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 1.167 115.818 114.554 0.162 0.000 2.882 275 T HA 0.208 4.558 4.350 0.000 0.000 0.287 275 T C 0.832 175.584 174.700 0.087 0.000 0.992 275 T CA 0.091 62.282 62.100 0.152 0.000 1.076 275 T CB 1.384 70.391 68.868 0.231 0.000 0.961 275 T HN 0.624 nan 8.240 nan 0.000 0.490 276 T N 2.440 117.028 114.554 0.057 0.000 3.023 276 T HA 0.266 4.616 4.350 0.000 0.000 0.253 276 T C 0.564 175.275 174.700 0.018 0.000 1.038 276 T CA 0.399 62.518 62.100 0.031 0.000 0.962 276 T CB -0.115 68.769 68.868 0.026 0.000 1.018 276 T HN 0.834 nan 8.240 nan 0.000 0.521 277 T N -0.730 113.836 114.554 0.020 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 -0.912 61.190 62.100 0.002 0.000 1.011 277 T CB 1.429 70.301 68.868 0.006 0.000 1.152 277 T HN -0.158 nan 8.240 nan 0.000 0.510 278 D N 1.589 121.970 120.400 -0.032 0.000 2.443 278 D HA 0.336 4.976 4.640 0.000 0.000 0.239 278 D C -0.036 176.216 176.300 -0.080 0.000 1.136 278 D CA 0.315 54.279 54.000 -0.060 0.000 0.879 278 D CB 0.504 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 0.733 121.046 120.400 -0.146 0.000 2.426 279 K HA 0.610 4.930 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 3.844 123.689 119.914 -0.115 0.000 2.588 280 V HA 0.484 4.604 4.120 0.000 0.000 0.304 280 V C -1.254 174.807 176.094 -0.055 0.000 1.042 280 V CA -0.874 61.377 62.300 -0.081 0.000 0.877 280 V CB 1.471 33.265 31.823 -0.049 0.000 0.996 280 V HN 0.524 nan 8.190 nan 0.000 0.425 281 I N 5.721 126.264 120.570 -0.044 0.000 2.428 281 I HA 0.436 4.606 4.170 0.000 0.000 0.279 281 I C 0.019 176.136 176.117 -0.001 0.000 1.040 281 I CA -0.542 60.755 61.300 -0.006 0.000 1.171 281 I CB 0.689 38.699 38.000 0.018 0.000 1.312 281 I HN 0.564 nan 8.210 nan 0.000 0.470 282 N N 5.680 124.382 118.700 0.003 0.000 2.482 282 N HA 0.196 4.936 4.740 0.000 0.000 0.260 282 N C 0.573 176.088 175.510 0.009 0.000 1.236 282 N CA 0.083 53.136 53.050 0.003 0.000 0.938 282 N CB 0.256 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 -1.484 117.220 118.700 0.007 0.000 2.741 283 N HA -0.206 4.534 4.740 0.000 0.000 0.251 283 N C -1.236 174.281 175.510 0.012 0.000 1.112 283 N CA 0.513 53.568 53.050 0.009 0.000 0.750 283 N CB -1.678 36.815 38.487 0.009 0.000 1.119 283 N HN 0.386 nan 8.380 nan 0.000 0.561 284 c N 0.571 119.178 118.600 0.012 0.000 2.561 284 c HA 0.553 5.123 4.570 0.000 0.000 0.319 284 c C 0.432 174.529 174.090 0.013 0.000 1.198 284 c CA -0.923 55.416 56.329 0.017 0.000 1.665 284 c CB 1.481 44.006 42.510 0.024 0.000 2.258 284 c HN 0.274 nan 8.230 nan 0.000 0.493 285 K N 2.751 123.161 120.400 0.016 0.000 2.123 285 K HA 0.380 4.700 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 -0.438 55.857 56.287 0.014 0.000 0.872 285 K CB 1.671 34.179 32.500 0.014 0.000 1.079 285 K HN 0.558 nan 8.250 nan 0.000 0.440 286 V N 3.116 123.037 119.914 0.011 0.000 2.469 286 V HA -0.244 3.876 4.120 0.000 0.000 0.251 286 V C 0.644 176.750 176.094 0.020 0.000 1.064 286 V CA 2.370 64.677 62.300 0.011 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 -1.076 119.337 120.400 0.022 0.000 2.269 287 D HA -0.127 4.513 4.640 0.000 0.000 0.208 287 D C 2.127 178.450 176.300 0.038 0.000 0.963 287 D CA 0.715 54.732 54.000 0.028 0.000 0.864 287 D CB -0.071 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 -0.522 119.300 119.800 0.037 0.000 2.451 288 Q HA 0.087 4.427 4.340 0.000 0.000 0.206 288 Q C -0.181 175.858 176.000 0.064 0.000 0.947 288 Q CA 0.215 56.044 55.803 0.044 0.000 0.937 288 Q CB 0.394 29.153 28.738 0.036 0.000 1.025 288 Q HN 0.295 nan 8.270 nan 0.000 0.511 289 c N 0.214 118.858 118.600 0.073 0.000 2.454 289 c HA 0.449 5.019 4.570 0.000 0.000 0.336 289 c C -0.132 174.041 174.090 0.138 0.000 1.189 289 c CA -0.903 55.488 56.329 0.104 0.000 1.877 289 c CB 1.272 43.832 42.510 0.084 0.000 2.348 289 c HN 0.357 nan 8.230 nan 0.000 0.508 290 H N 0.818 119.924 119.070 0.060 0.000 2.609 290 H HA 0.666 5.222 4.556 0.000 0.000 0.344 290 H C -1.078 174.296 175.328 0.077 0.000 1.040 290 H CA 0.007 56.086 56.048 0.051 0.000 1.216 290 H CB 1.675 31.457 29.762 0.034 0.000 1.529 290 H HN 0.878 nan 8.280 nan 0.000 0.519 291 A N 3.454 126.080 122.820 -0.323 0.000 2.414 291 A HA 0.813 5.133 4.320 0.000 0.000 0.306 291 A C -1.343 176.090 177.584 -0.253 0.000 1.054 291 A CA -0.076 51.871 52.037 -0.150 0.000 0.724 291 A CB 1.462 20.430 19.000 -0.055 0.000 1.267 291 A HN 0.812 nan 8.150 nan 0.000 0.418 292 A N 1.260 124.031 122.820 -0.081 0.000 2.520 292 A HA 0.649 4.969 4.320 0.000 0.000 0.298 292 A C -1.041 176.570 177.584 0.044 0.000 1.051 292 A CA -0.423 51.588 52.037 -0.042 0.000 0.690 292 A CB 1.183 20.175 19.000 -0.014 0.000 1.281 292 A HN 1.296 nan 8.150 nan 0.000 0.402 293 V N 2.486 122.464 119.914 0.108 0.000 2.461 293 V HA 0.585 4.705 4.120 0.000 0.000 0.275 293 V C 0.967 177.184 176.094 0.204 0.000 1.047 293 V CA 0.651 63.099 62.300 0.246 0.000 0.955 293 V CB 0.887 33.156 31.823 0.744 0.000 0.988 293 V HN 1.197 nan 8.190 nan 0.000 0.471 294 T N 1.604 116.232 114.554 0.123 0.000 2.762 294 T HA 0.665 5.015 4.350 0.000 0.000 0.272 294 T C -0.551 174.183 174.700 0.057 0.000 0.982 294 T CA -0.684 61.445 62.100 0.049 0.000 1.013 294 T CB 2.025 70.844 68.868 -0.083 0.000 1.309 294 T HN 0.742 nan 8.240 nan 0.000 0.572 295 N N -1.264 117.440 118.700 0.006 0.000 3.091 295 N HA 0.085 4.825 4.740 0.000 0.000 0.185 295 N C -1.279 174.276 175.510 0.075 0.000 1.398 295 N CA -0.533 52.544 53.050 0.044 0.000 0.938 295 N CB -1.782 36.749 38.487 0.074 0.000 1.605 295 N HN 0.841 nan 8.380 nan 0.000 0.597 296 H N 1.764 120.857 119.070 0.038 0.000 4.436 296 H HA 0.039 4.595 4.556 0.000 0.000 0.198 296 H C -0.404 174.930 175.328 0.011 0.000 1.153 296 H CA 0.697 56.761 56.048 0.027 0.000 1.483 296 H CB 0.048 29.820 29.762 0.018 0.000 1.703 296 H HN 0.312 nan 8.280 nan 0.000 0.788 297 K N 2.889 123.373 120.400 0.139 0.000 3.230 297 K HA 0.162 4.482 4.320 0.000 0.000 0.193 297 K C -1.016 175.609 176.600 0.041 0.000 1.300 297 K CA -0.488 55.831 56.287 0.054 0.000 0.750 297 K CB 0.527 33.050 32.500 0.038 0.000 1.138 297 K HN 0.228 nan 8.250 nan 0.000 0.524 298 K N 0.026 120.455 120.400 0.048 0.000 2.960 298 K HA 0.225 4.545 4.320 0.000 0.000 0.296 298 K C -1.717 174.999 176.600 0.193 0.000 1.092 298 K CA -0.707 55.627 56.287 0.078 0.000 0.847 298 K CB 0.708 33.276 32.500 0.113 0.000 1.458 298 K HN -0.033 nan 8.250 nan 0.000 0.359 299 W N 1.572 122.901 121.300 0.048 0.000 2.639 299 W HA 0.592 5.252 4.660 0.000 0.000 0.347 299 W C -0.166 176.366 176.519 0.021 0.000 1.067 299 W CA -0.325 57.038 57.345 0.030 0.000 1.218 299 W CB 1.732 31.199 29.460 0.012 0.000 1.393 299 W HN 0.529 nan 8.180 nan 0.000 0.557 300 Q N 1.566 121.440 119.800 0.123 0.000 2.377 300 Q HA 0.187 4.527 4.340 0.000 0.000 0.279 300 Q C -1.261 174.556 176.000 -0.305 0.000 1.049 300 Q CA -0.918 54.844 55.803 -0.068 0.000 0.825 300 Q CB 2.387 31.026 28.738 -0.166 0.000 1.401 300 Q HN 0.357 nan 8.270 nan 0.000 0.404 301 Y N 2.703 122.767 120.300 -0.393 0.000 2.712 301 Y HA -0.014 4.536 4.550 0.000 0.000 0.333 301 Y C 0.192 175.731 175.900 -0.601 0.000 1.225 301 Y CA 0.500 58.342 58.100 -0.431 0.000 1.499 301 Y CB 0.517 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 4.466 122.382 118.700 -1.307 0.000 2.670 302 N HA -0.069 4.671 4.740 0.000 0.000 0.296 302 N C -0.977 173.846 175.510 -1.145 0.000 1.216 302 N CA 0.334 52.688 53.050 -1.159 0.000 1.123 302 N CB -0.491 37.581 38.487 -0.693 0.000 1.459 302 N HN 0.547 nan 8.380 nan 0.000 0.509 303 S N 2.598 117.830 115.700 -0.779 0.000 2.499 303 S HA 0.325 4.795 4.470 0.000 0.000 0.275 303 S C -1.374 173.166 174.600 -0.102 0.000 1.257 303 S CA -1.370 56.640 58.200 -0.317 0.000 1.050 303 S CB 0.882 64.048 63.200 -0.057 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 0.642 177.987 177.300 0.074 0.000 1.197 304 P CA 0.491 63.609 63.100 0.030 0.000 0.765 304 P CB 0.019 31.749 31.700 0.050 0.000 0.936 305 L N -1.404 119.892 121.223 0.121 0.000 2.607 305 L HA 0.179 4.519 4.340 0.000 0.000 0.228 305 L C 0.523 177.489 176.870 0.160 0.000 1.123 305 L CA 0.027 54.972 54.840 0.175 0.000 0.890 305 L CB 0.251 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 0.396 120.369 119.914 0.098 0.000 2.656 306 V HA 0.415 4.535 4.120 0.000 0.000 0.307 306 V C -2.101 174.015 176.094 0.036 0.000 1.051 306 V CA -1.525 60.817 62.300 0.070 0.000 0.893 306 V CB 2.005 33.835 31.823 0.011 0.000 0.999 306 V HN -0.036 nan 8.190 nan 0.000 0.426 307 P HA 0.279 nan 4.420 nan 0.000 0.274 307 P C -0.482 176.796 177.300 -0.036 0.000 1.237 307 P CA -0.583 62.515 63.100 -0.005 0.000 0.793 307 P CB 1.014 32.710 31.700 -0.006 0.000 0.977 308 R N 1.656 122.107 120.500 -0.083 0.000 2.641 308 R HA 0.098 4.438 4.340 0.000 0.000 0.269 308 R C 0.691 176.899 176.300 -0.153 0.000 1.074 308 R CA -0.447 55.540 56.100 -0.188 0.000 1.133 308 R CB 0.201 30.395 30.300 -0.176 0.000 1.029 308 R HN 0.493 nan 8.270 nan 0.000 0.488 309 N N 1.852 120.434 118.700 -0.198 0.000 2.452 309 N HA -0.033 4.707 4.740 0.000 0.000 0.266 309 N C 0.367 175.835 175.510 -0.071 0.000 1.175 309 N CA 0.330 53.325 53.050 -0.090 0.000 0.945 309 N CB 1.442 39.906 38.487 -0.038 0.000 1.063 309 N HN 0.675 nan 8.380 nan 0.000 0.472 310 A N 4.177 126.969 122.820 -0.047 0.000 1.933 310 A HA -0.169 4.151 4.320 0.000 0.000 0.218 310 A C 1.957 179.524 177.584 -0.028 0.000 1.175 310 A CA 1.413 53.424 52.037 -0.043 0.000 0.628 310 A CB -0.380 18.593 19.000 -0.044 0.000 0.814 310 A HN 0.878 nan 8.150 nan 0.000 0.444 311 E N -0.249 119.951 120.200 -0.001 0.000 2.017 311 E HA -0.094 4.256 4.350 0.000 0.000 0.193 311 E C 0.425 177.023 176.600 -0.003 0.000 0.997 311 E CA 0.891 57.298 56.400 0.011 0.000 0.804 311 E CB -0.347 29.389 29.700 0.059 0.000 0.757 311 E HN 0.664 nan 8.360 nan 0.000 0.448 312 L N -0.937 120.285 121.223 -0.001 0.000 2.417 312 L HA 0.441 4.781 4.340 0.000 0.000 0.268 312 L C 0.909 177.755 176.870 -0.039 0.000 1.158 312 L CA -0.212 54.617 54.840 -0.019 0.000 0.819 312 L CB 0.918 42.969 42.059 -0.012 0.000 1.112 312 L HN -0.012 nan 8.230 nan 0.000 0.458 313 G N 0.508 109.286 108.800 -0.035 0.000 2.961 313 G HA2 -0.036 3.924 3.960 0.000 0.000 0.150 313 G HA3 -0.036 3.924 3.960 0.000 0.000 0.150 313 G C 0.228 175.095 174.900 -0.055 0.000 1.864 313 G CA 0.076 45.151 45.100 -0.042 0.000 0.992 313 G HN 0.788 nan 8.290 nan 0.000 0.458 314 D N 0.890 121.265 120.400 -0.041 0.000 2.538 314 D HA 0.119 4.759 4.640 0.000 0.000 0.234 314 D C 0.373 176.657 176.300 -0.028 0.000 1.191 314 D CA -0.044 53.931 54.000 -0.042 0.000 0.828 314 D CB -0.023 40.758 40.800 -0.032 0.000 0.981 314 D HN 0.131 nan 8.370 nan 0.000 0.490 315 R N 1.512 121.999 120.500 -0.022 0.000 2.421 315 R HA 0.144 4.484 4.340 0.000 0.000 0.305 315 R C 0.510 176.826 176.300 0.028 0.000 1.039 315 R CA 0.403 56.510 56.100 0.012 0.000 1.003 315 R CB 0.567 30.884 30.300 0.028 0.000 0.959 315 R HN 0.113 nan 8.270 nan 0.000 0.427 316 K N 0.283 120.697 120.400 0.023 0.000 2.551 316 K HA 0.586 4.906 4.320 0.000 0.000 0.269 316 K C -0.839 175.708 176.600 -0.089 0.000 0.949 316 K CA -1.102 55.165 56.287 -0.034 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 0.859 109.459 108.800 -0.332 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 -0.508 0.000 1.279 317 G CA -1.056 43.767 45.100 -0.461 0.000 1.019 317 G HN 0.758 nan 8.290 nan 0.000 0.497 318 K N -1.281 118.875 120.400 -0.407 0.000 2.498 318 K HA 0.678 4.998 4.320 0.000 0.000 0.254 318 K C -1.201 175.246 176.600 -0.254 0.000 0.933 318 K CA -0.850 55.258 56.287 -0.298 0.000 0.806 318 K CB 2.359 34.743 32.500 -0.192 0.000 1.301 318 K HN 0.729 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 -1.073 60.143 61.300 -0.140 0.000 1.048 319 I CB 1.855 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 5.106 124.160 119.070 -0.028 0.000 2.707 320 H HA 0.514 5.070 4.556 0.000 0.000 0.359 320 H C -0.260 175.029 175.328 -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 31.267 29.762 -0.037 0.000 1.443 320 H HN 0.709 nan 8.280 nan 0.000 0.591 321 I N 0.671 121.255 120.570 0.024 0.000 2.693 321 I HA 0.541 4.711 4.170 0.000 0.000 0.303 321 I C -2.675 173.273 176.117 -0.281 0.000 1.025 321 I CA -2.474 58.728 61.300 -0.164 0.000 1.086 321 I CB 2.533 40.299 38.000 -0.389 0.000 1.268 321 I HN 0.267 nan 8.210 nan 0.000 0.440 322 P HA 0.298 nan 4.420 nan 0.000 0.277 322 P C -0.728 176.224 177.300 -0.580 0.000 1.271 322 P CA 0.032 62.760 63.100 -0.620 0.000 0.795 322 P CB 0.208 31.297 31.700 -1.019 0.000 1.101 323 F N -3.906 116.001 119.950 -0.070 0.000 2.905 323 F HA -0.139 4.388 4.527 0.000 0.000 0.291 323 F C -1.886 173.927 175.800 0.022 0.000 1.002 323 F CA -0.510 57.479 58.000 -0.020 0.000 0.978 323 F CB -3.126 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 0.266 nan 4.420 nan 0.000 0.274 324 P C 0.128 177.531 177.300 0.173 0.000 1.237 324 P CA -0.475 62.693 63.100 0.113 0.000 0.793 324 P CB 1.478 33.189 31.700 0.018 0.000 0.977 325 L N 1.707 123.016 121.223 0.144 0.000 2.410 325 L HA 0.470 4.810 4.340 0.000 0.000 0.273 325 L C -0.180 176.656 176.870 -0.056 0.000 1.152 325 L CA 0.353 55.155 54.840 -0.063 0.000 0.855 325 L CB -0.333 41.647 42.059 -0.132 0.000 1.129 325 L HN 0.553 nan 8.230 nan 0.000 0.463 326 A N 3.708 126.476 122.820 -0.088 0.000 2.539 326 A HA 0.562 4.882 4.320 0.000 0.000 0.296 326 A C -1.105 176.441 177.584 -0.064 0.000 1.073 326 A CA -0.752 51.253 52.037 -0.053 0.000 0.700 326 A CB 1.006 19.992 19.000 -0.023 0.000 1.296 326 A HN 0.848 nan 8.150 nan 0.000 0.405 327 N N 0.191 118.865 118.700 -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 -0.071 52.956 53.050 -0.038 0.000 0.956 327 N CB 1.325 39.795 38.487 -0.028 0.000 1.067 327 N HN 0.819 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 0.695 4.815 4.120 0.000 0.000 0.308 328 V C -0.119 175.968 176.094 -0.012 0.000 1.324 328 V CA -0.847 61.442 62.300 -0.017 0.000 1.042 328 V CB 1.465 33.279 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 -0.994 173.708 174.700 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 69.795 68.868 -0.004 0.000 0.979 329 T HN 0.931 nan 8.240 nan 0.000 0.446 330 c N 4.191 122.797 118.600 0.010 0.000 2.322 330 c HA 0.551 5.121 4.570 0.000 0.000 0.324 330 c C 0.497 174.597 174.090 0.017 0.000 1.284 330 c CA -0.964 55.383 56.329 0.030 0.000 1.606 330 c CB 0.240 42.779 42.510 0.049 0.000 2.251 330 c HN 0.827 nan 8.230 nan 0.000 0.502 331 R N 2.056 122.560 120.500 0.007 0.000 2.349 331 R HA 0.684 5.024 4.340 0.000 0.000 0.299 331 R C 0.198 176.430 176.300 -0.113 0.000 1.027 331 R CA -0.121 55.944 56.100 -0.059 0.000 0.958 331 R CB 1.265 31.523 30.300 -0.070 0.000 1.047 331 R HN 0.742 nan 8.270 nan 0.000 0.468 332 V N 0.100 119.891 119.914 -0.206 0.000 3.536 332 V HA 0.704 4.824 4.120 0.000 0.000 0.314 332 V C -2.889 173.040 176.094 -0.276 0.000 1.591 332 V CA -1.208 60.908 62.300 -0.306 0.000 0.938 332 V CB 2.153 33.900 31.823 -0.127 0.000 1.039 332 V HN 0.698 nan 8.190 nan 0.000 0.483 333 P HA 0.638 nan 4.420 nan 0.000 0.344 333 P C -1.560 175.693 177.300 -0.079 0.000 1.011 333 P CA -0.347 62.663 63.100 -0.149 0.000 0.801 333 P CB 2.561 34.165 31.700 -0.161 0.000 1.311 334 K N -1.828 118.544 120.400 -0.047 0.000 2.128 334 K HA 0.839 5.159 4.320 0.000 0.000 0.254 334 K C -1.149 175.469 176.600 0.031 0.000 0.872 334 K CA -0.544 55.737 56.287 -0.010 0.000 0.733 334 K CB 1.538 34.034 32.500 -0.006 0.000 1.521 334 K HN 0.591 nan 8.250 nan 0.000 0.406 335 A N 0.149 122.991 122.820 0.037 0.000 3.136 335 A HA 0.741 5.061 4.320 0.000 0.000 0.299 335 A C -1.168 176.466 177.584 0.084 0.000 1.197 335 A CA -0.309 51.760 52.037 0.052 0.000 0.640 335 A CB 1.369 20.367 19.000 -0.003 0.000 1.440 335 A HN 0.745 nan 8.150 nan 0.000 0.614 336 R N -1.205 119.373 120.500 0.129 0.000 3.145 336 R HA 0.676 5.016 4.340 0.000 0.000 0.253 336 R C -1.959 174.552 176.300 0.351 0.000 1.289 336 R CA -0.708 55.517 56.100 0.208 0.000 1.030 336 R CB 0.866 31.267 30.300 0.168 0.000 1.387 336 R HN 0.556 nan 8.270 nan 0.000 0.466 337 N N 1.080 119.942 118.700 0.269 0.000 2.430 337 N HA 0.391 5.131 4.740 0.000 0.000 0.290 337 N C -2.667 172.887 175.510 0.075 0.000 1.063 337 N CA -1.204 51.981 53.050 0.225 0.000 0.883 337 N CB 1.961 40.527 38.487 0.133 0.000 1.465 337 N HN 0.527 nan 8.380 nan 0.000 0.493 338 P HA 0.170 nan 4.420 nan 0.000 0.272 338 P C -0.420 176.805 177.300 -0.126 0.000 1.240 338 P CA -0.108 62.910 63.100 -0.138 0.000 0.791 338 P CB 0.444 31.915 31.700 -0.382 0.000 0.978 339 T N 0.758 115.266 114.554 -0.077 0.000 2.769 339 T HA 0.189 4.539 4.350 0.000 0.000 0.293 339 T C 0.110 174.705 174.700 -0.176 0.000 0.931 339 T CA -0.129 61.914 62.100 -0.096 0.000 1.139 339 T CB 0.153 69.001 68.868 -0.033 0.000 0.881 339 T HN 0.240 nan 8.240 nan 0.000 0.532 340 V N 5.713 125.486 119.914 -0.234 0.000 2.398 340 V HA 0.686 4.806 4.120 0.000 0.000 0.286 340 V C 0.128 175.909 176.094 -0.521 0.000 1.026 340 V CA -0.394 61.691 62.300 -0.359 0.000 0.868 340 V CB 1.508 33.134 31.823 -0.328 0.000 0.982 340 V HN 1.094 nan 8.190 nan 0.000 0.443 341 T N 3.703 117.939 114.554 -0.530 0.000 2.908 341 T HA 0.714 5.064 4.350 0.000 0.000 0.290 341 T C -0.952 173.434 174.700 -0.523 0.000 1.034 341 T CA -0.568 61.228 62.100 -0.508 0.000 1.010 341 T CB 1.539 70.255 68.868 -0.253 0.000 1.068 341 T HN 0.490 nan 8.240 nan 0.000 0.481 342 Y N -0.324 119.925 120.300 -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 0.479 109.348 108.800 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 -1.922 172.992 174.900 0.024 0.000 1.416 343 G CA -1.271 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 1.299 121.704 120.400 0.009 0.000 2.361 344 K HA 0.028 4.348 4.320 0.000 0.000 0.283 344 K C 0.326 176.922 176.600 -0.005 0.000 1.078 344 K CA 0.223 56.512 56.287 0.002 0.000 1.041 344 K CB -0.242 32.259 32.500 0.002 0.000 0.932 344 K HN 0.539 nan 8.250 nan 0.000 0.462 345 N N 2.676 121.372 118.700 -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 54.102 53.050 -0.011 0.000 0.707 345 N CB -0.711 37.775 38.487 -0.003 0.000 1.043 345 N HN 0.755 nan 8.380 nan 0.000 0.553 346 Q N 0.027 119.804 119.800 -0.037 0.000 2.315 346 Q HA 0.579 4.919 4.340 0.000 0.000 0.273 346 Q C -1.798 174.163 176.000 -0.066 0.000 1.053 346 Q CA -0.562 55.203 55.803 -0.062 0.000 0.817 346 Q CB 2.631 31.338 28.738 -0.051 0.000 1.326 346 Q HN 0.062 nan 8.270 nan 0.000 0.423 347 V N 5.477 125.302 119.914 -0.149 0.000 2.487 347 V HA 0.588 4.708 4.120 0.000 0.000 0.298 347 V C -1.301 174.645 176.094 -0.246 0.000 1.028 347 V CA -0.571 61.601 62.300 -0.213 0.000 0.860 347 V CB 1.645 33.169 31.823 -0.497 0.000 0.991 347 V HN 0.727 nan 8.190 nan 0.000 0.427 348 I N 7.491 127.918 120.570 -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 1.750 39.645 38.000 -0.175 0.000 1.288 348 I HN 0.451 nan 8.210 nan 0.000 0.448 349 M N 6.756 126.195 119.600 -0.268 0.000 2.311 349 M HA 0.497 4.977 4.480 0.000 0.000 0.325 349 M C -0.942 175.195 176.300 -0.271 0.000 1.061 349 M CA -0.511 54.618 55.300 -0.284 0.000 0.957 349 M CB 1.964 34.370 32.600 -0.323 0.000 1.646 349 M HN 0.358 nan 8.290 nan 0.000 0.434 350 L N 5.258 126.344 121.223 -0.229 0.000 2.288 350 L HA 0.426 4.766 4.340 0.000 0.000 0.283 350 L C -0.863 175.834 176.870 -0.288 0.000 1.072 350 L CA -0.337 54.369 54.840 -0.224 0.000 0.862 350 L CB 0.177 42.212 42.059 -0.040 0.000 1.245 350 L HN 0.580 nan 8.230 nan 0.000 0.432 351 L N 3.867 124.822 121.223 -0.446 0.000 2.319 351 L HA 0.223 4.563 4.340 0.000 0.000 0.280 351 L C -0.770 175.869 176.870 -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 41.882 42.059 -0.655 0.000 1.150 351 L HN 0.426 nan 8.230 nan 0.000 0.442 352 Y N 3.772 124.058 120.300 -0.022 0.000 2.837 352 Y HA 0.297 4.847 4.550 0.000 0.000 0.356 352 Y C -1.981 173.969 175.900 0.083 0.000 1.035 352 Y CA -2.224 55.888 58.100 0.020 0.000 1.165 352 Y CB 0.435 38.895 38.460 0.001 0.000 1.147 352 Y HN 0.432 nan 8.280 nan 0.000 0.628 353 P HA 0.160 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 -0.184 62.960 63.100 0.072 0.000 0.789 353 P CB 1.804 33.569 31.700 0.109 0.000 0.933 354 D N 0.115 120.389 120.400 -0.210 0.000 2.354 354 D HA 0.017 4.657 4.640 0.000 0.000 0.209 354 D C 0.720 177.003 176.300 -0.030 0.000 1.015 354 D CA 0.948 54.883 54.000 -0.109 0.000 0.867 354 D CB 0.214 41.011 40.800 -0.005 0.000 0.933 354 D HN 0.638 nan 8.370 nan 0.000 0.520 355 H N -2.366 116.717 119.070 0.021 0.000 2.967 355 H HA 0.304 4.860 4.556 0.000 0.000 0.318 355 H C -3.182 172.183 175.328 0.060 0.000 1.375 355 H CA -1.847 54.221 56.048 0.035 0.000 1.132 355 H CB 0.113 29.891 29.762 0.027 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 -0.565 176.981 177.300 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 32.042 31.700 0.151 0.000 0.776 357 T N 4.328 119.030 114.554 0.246 0.000 2.840 357 T HA 0.339 4.689 4.350 0.000 0.000 0.287 357 T C -0.360 174.173 174.700 -0.278 0.000 0.991 357 T CA -0.557 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 4.466 125.265 121.223 -0.707 0.000 2.361 358 L HA 0.555 4.895 4.340 0.000 0.000 0.278 358 L C -0.746 175.890 176.870 -0.390 0.000 1.113 358 L CA -0.423 53.824 54.840 -0.989 0.000 0.849 358 L CB 0.281 41.419 42.059 -1.536 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 43.741 42.059 0.361 0.000 1.217 359 L HN 0.805 nan 8.230 nan 0.000 0.420 360 S N 3.707 119.444 115.700 0.061 0.000 2.548 360 S HA 0.857 5.327 4.470 0.000 0.000 0.286 360 S C -1.076 173.584 174.600 0.101 0.000 1.098 360 S CA -0.605 57.553 58.200 -0.069 0.000 0.930 360 S CB 1.577 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 -0.866 119.354 120.300 -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 1.236 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 0.805 121.417 120.500 0.186 0.000 2.643 362 R HA 0.535 4.875 4.340 0.000 0.000 0.269 362 R C -1.827 174.534 176.300 0.102 0.000 1.037 362 R CA -1.001 55.178 56.100 0.133 0.000 0.894 362 R CB 1.291 31.684 30.300 0.156 0.000 1.238 362 R HN 0.604 nan 8.270 nan 0.000 0.459 363 N N 2.231 120.978 118.700 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 -0.051 53.026 53.050 0.044 0.000 0.967 363 N CB 0.942 39.456 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 -0.819 119.404 120.200 0.038 0.000 2.110 366 E HA -0.094 4.256 4.350 0.000 0.000 0.193 366 E C 0.603 177.221 176.600 0.029 0.000 0.988 366 E CA 0.714 57.133 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 0.619 120.839 120.200 0.032 0.000 2.103 367 E HA 0.091 4.441 4.350 0.000 0.000 0.254 367 E C -1.948 174.676 176.600 0.040 0.000 0.940 367 E CA -2.038 54.381 56.400 0.033 0.000 0.771 367 E CB 1.056 30.774 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 0.104 177.443 177.300 0.066 0.000 1.151 368 P CA 0.596 63.731 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 -1.147 117.587 118.700 0.057 0.000 2.667 369 N HA -0.253 4.487 4.740 0.000 0.000 0.263 369 N C -0.819 174.695 175.510 0.008 0.000 1.038 369 N CA 0.158 53.231 53.050 0.039 0.000 0.749 369 N CB -2.325 36.181 38.487 0.032 0.000 0.892 369 N HN 0.237 nan 8.380 nan 0.000 0.546 370 Y N 1.430 121.681 120.300 -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 -0.144 0.000 1.469 370 Y CB 0.472 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 5.710 124.804 119.800 -1.176 0.000 2.372 371 Q HA 0.342 4.682 4.340 0.000 0.000 0.273 371 Q C -1.337 173.878 176.000 -1.309 0.000 1.078 371 Q CA -0.887 54.257 55.803 -1.098 0.000 0.806 371 Q CB 2.439 30.587 28.738 -0.984 0.000 1.332 371 Q HN 0.878 nan 8.270 nan 0.000 0.435 372 E N -0.176 119.578 120.200 -0.743 0.000 2.356 372 E HA 0.676 5.026 4.350 0.000 0.000 0.275 372 E C -1.265 175.216 176.600 -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 31.880 29.700 -0.309 0.000 1.232 372 E HN 0.511 nan 8.360 nan 0.000 0.442 373 E N 1.536 121.656 120.200 -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 2.548 123.887 121.300 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 56.867 57.345 0.069 0.000 1.279 374 W CB 1.444 30.931 29.460 0.045 0.000 1.264 374 W HN 0.287 nan 8.180 nan 0.000 0.474 375 V N 6.759 126.867 119.914 0.323 0.000 2.389 375 V HA -0.002 4.118 4.120 0.000 0.000 0.264 375 V C 0.931 177.185 176.094 0.268 0.000 1.049 375 V CA -0.394 62.083 62.300 0.296 0.000 0.932 375 V CB 0.946 33.014 31.823 0.409 0.000 1.011 375 V HN 0.621 nan 8.190 nan 0.000 0.475 376 M N 2.478 122.209 119.600 0.220 0.000 2.325 376 M HA 0.217 4.697 4.480 0.000 0.000 0.265 376 M C 0.887 177.300 176.300 0.188 0.000 1.094 376 M CA 1.458 56.873 55.300 0.193 0.000 1.161 376 M CB -0.515 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 -0.142 118.984 119.070 0.093 0.000 3.038 377 H HA 0.346 4.902 4.556 0.000 0.000 0.289 377 H C -0.621 174.714 175.328 0.012 0.000 1.510 377 H CA -0.728 55.358 56.048 0.063 0.000 1.227 377 H CB 1.462 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 1.017 57.251 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 2.923 123.204 120.400 -0.197 0.000 2.535 379 K HA 0.108 4.428 4.320 0.000 0.000 0.251 379 K C -1.373 175.100 176.600 -0.212 0.000 0.942 379 K CA -0.544 55.655 56.287 -0.146 0.000 0.798 379 K CB 1.703 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 3.513 123.609 120.200 -0.173 0.000 2.200 380 E HA 0.223 4.573 4.350 0.000 0.000 0.283 380 E C -0.893 175.613 176.600 -0.156 0.000 1.015 380 E CA -0.739 55.555 56.400 -0.178 0.000 0.819 380 E CB 1.212 30.827 29.700 -0.141 0.000 1.081 380 E HN 0.403 nan 8.360 nan 0.000 0.397 381 V N 2.009 121.809 119.914 -0.189 0.000 2.384 381 V HA 0.483 4.603 4.120 0.000 0.000 0.287 381 V C -0.339 175.631 176.094 -0.205 0.000 1.020 381 V CA -0.880 61.309 62.300 -0.185 0.000 0.850 381 V CB 1.440 33.145 31.823 -0.197 0.000 0.987 381 V HN 0.326 nan 8.190 nan 0.000 0.436 382 V N 6.631 126.438 119.914 -0.178 0.000 2.333 382 V HA 0.527 4.647 4.120 0.000 0.000 0.274 382 V C -0.217 175.750 176.094 -0.210 0.000 1.028 382 V CA -0.209 61.987 62.300 -0.173 0.000 0.851 382 V CB 0.987 32.738 31.823 -0.120 0.000 1.000 382 V HN 0.771 nan 8.190 nan 0.000 0.456 383 L N 4.575 125.645 121.223 -0.255 0.000 2.365 383 L HA 0.608 4.948 4.340 0.000 0.000 0.273 383 L C 0.543 177.294 176.870 -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 -0.458 0.000 1.284 383 L HN 0.759 nan 8.230 nan 0.000 0.418 384 T N -0.047 114.423 114.554 -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 0.730 69.573 68.868 -0.042 0.000 0.910 384 T HN 0.207 nan 8.240 nan 0.000 0.501 385 V N 7.212 127.090 119.914 -0.059 0.000 2.318 385 V HA 0.354 4.474 4.120 0.000 0.000 0.271 385 V C -1.726 174.363 176.094 -0.009 0.000 1.030 385 V CA -1.735 60.541 62.300 -0.040 0.000 0.844 385 V CB 0.472 32.269 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 0.899 32.615 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 1.359 176.161 174.700 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 68.337 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 0.322 4.672 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 0.560 57.061 56.400 0.169 0.000 0.824 388 E CB -0.212 29.549 29.700 0.103 0.000 0.756 388 E HN 0.599 nan 8.360 nan 0.000 0.477 389 G N -0.296 108.524 108.800 0.033 0.000 2.515 389 G HA2 0.026 3.986 3.960 0.000 0.000 0.686 389 G HA3 0.026 3.986 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 -0.685 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 0.231 121.262 121.223 -0.319 0.000 2.385 390 L HA 0.828 5.168 4.340 0.000 0.000 0.273 390 L C -0.020 176.781 176.870 -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 3.953 124.133 120.200 -0.033 0.000 2.133 391 E HA 0.559 4.909 4.350 0.000 0.000 0.274 391 E C -1.741 174.929 176.600 0.116 0.000 0.930 391 E CA -0.637 55.755 56.400 -0.014 0.000 0.770 391 E CB 1.592 31.276 29.700 -0.027 0.000 1.104 391 E HN 0.496 nan 8.360 nan 0.000 0.403 392 V N 3.757 123.768 119.914 0.161 0.000 2.487 392 V HA 0.342 4.462 4.120 0.000 0.000 0.298 392 V C -0.300 175.847 176.094 0.088 0.000 1.028 392 V CA -0.740 61.702 62.300 0.237 0.000 0.860 392 V CB 1.912 33.975 31.823 0.400 0.000 0.991 392 V HN 0.686 nan 8.190 nan 0.000 0.427 393 T N 4.835 119.434 114.554 0.075 0.000 2.772 393 T HA 0.311 4.661 4.350 0.000 0.000 0.288 393 T C -0.706 174.048 174.700 0.090 0.000 0.994 393 T CA -0.196 61.881 62.100 -0.039 0.000 0.951 393 T CB 0.839 69.685 68.868 -0.036 0.000 0.933 393 T HN 0.787 nan 8.240 nan 0.000 0.447 394 W N 4.667 125.852 121.300 -0.192 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 -0.443 56.868 57.345 -0.056 0.000 1.384 394 W CB 0.281 29.818 29.460 0.128 0.000 1.220 394 W HN 1.070 nan 8.180 nan 0.000 0.402 395 G N 5.080 113.617 108.800 -0.438 0.000 2.574 395 G HA2 -0.429 3.531 3.960 0.000 0.000 0.286 395 G HA3 -0.429 3.531 3.960 0.000 0.000 0.286 395 G C 0.534 175.291 174.900 -0.238 0.000 1.212 395 G CA 0.973 45.800 45.100 -0.455 0.000 0.979 395 G HN 0.690 nan 8.290 nan 0.000 0.557 396 N N 1.823 120.417 118.700 -0.176 0.000 2.461 396 N HA 0.083 4.823 4.740 0.000 0.000 0.188 396 N C 0.545 176.008 175.510 -0.079 0.000 1.134 396 N CA 0.046 53.038 53.050 -0.097 0.000 0.878 396 N CB -0.015 38.438 38.487 -0.055 0.000 0.972 396 N HN 0.391 nan 8.380 nan 0.000 0.456 397 N N 1.657 120.301 118.700 -0.094 0.000 2.444 397 N HA 0.019 4.759 4.740 0.000 0.000 0.255 397 N C 0.052 175.486 175.510 -0.128 0.000 1.255 397 N CA 0.279 53.289 53.050 -0.067 0.000 0.933 397 N CB 0.630 39.108 38.487 -0.016 0.000 1.143 397 N HN 0.117 nan 8.380 nan 0.000 0.453 398 E N 1.784 121.926 120.200 -0.096 0.000 2.392 398 E HA 0.124 4.474 4.350 0.000 0.000 0.264 398 E C -1.901 174.567 176.600 -0.219 0.000 1.024 398 E CA -1.247 55.093 56.400 -0.100 0.000 0.903 398 E CB 0.007 29.690 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 -0.841 176.355 177.300 -0.173 0.000 1.193 399 P CA 0.342 63.312 63.100 -0.217 0.000 0.765 399 P CB 0.077 31.721 31.700 -0.094 0.000 0.823 400 Y N 1.399 121.673 120.300 -0.043 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 -0.381 0.000 1.164 400 Y CA -0.224 57.750 58.100 -0.210 0.000 1.234 400 Y CB 0.914 39.257 38.460 -0.194 0.000 1.219 400 Y HN 0.193 nan 8.280 nan 0.000 0.497 401 K N 2.849 123.014 120.400 -0.392 0.000 2.292 401 K HA 0.528 4.848 4.320 0.000 0.000 0.257 401 K C -1.772 174.356 176.600 -0.788 0.000 0.940 401 K CA -0.778 55.172 56.287 -0.562 0.000 0.811 401 K CB 1.439 33.665 32.500 -0.456 0.000 1.120 401 K HN 0.532 nan 8.250 nan 0.000 0.428 402 Y N 1.139 121.166 120.300 -0.456 0.000 2.425 402 Y HA 0.454 5.004 4.550 0.000 0.000 0.344 402 Y C -0.555 175.087 175.900 -0.430 0.000 0.969 402 Y CA -0.751 57.184 58.100 -0.275 0.000 1.052 402 Y CB 1.601 39.978 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 2.136 31.598 29.460 0.003 0.000 1.416 403 W HN 0.364 nan 8.180 nan 0.000 0.521 404 P HA 0.137 nan 4.420 nan 0.000 0.274 404 P C -0.248 177.095 177.300 0.072 0.000 1.231 404 P CA -0.216 62.935 63.100 0.087 0.000 0.790 404 P CB 0.983 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