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_E 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 0.000 176.058 176.094 -0.060 0.000 1.182 72 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 72 V CB 0.000 31.768 31.823 -0.092 0.000 1.184 73 Y N 2.204 122.575 120.300 0.119 0.000 2.639 73 Y HA -0.017 4.533 4.550 0.000 0.000 0.297 73 Y C 2.324 178.259 175.900 0.059 0.000 1.151 73 Y CA 1.685 59.828 58.100 0.071 0.000 1.335 73 Y CB -0.049 38.407 38.460 -0.007 0.000 0.994 73 Y HN 0.460 nan 8.280 nan 0.000 0.548 74 K N 0.043 120.541 120.400 0.163 0.000 2.217 74 K HA 0.002 4.322 4.320 0.000 0.000 0.202 74 K C 1.854 178.484 176.600 0.050 0.000 1.051 74 K CA 1.278 57.621 56.287 0.094 0.000 0.952 74 K CB -0.221 32.320 32.500 0.069 0.000 0.736 74 K HN 0.201 nan 8.250 nan 0.000 0.453 75 A N 1.667 124.511 122.820 0.040 0.000 1.997 75 A HA 0.054 4.374 4.320 0.000 0.000 0.212 75 A C 1.371 179.029 177.584 0.124 0.000 1.178 75 A CA 0.802 52.835 52.037 -0.007 0.000 0.698 75 A CB -0.310 18.622 19.000 -0.113 0.000 0.842 75 A HN 0.594 nan 8.150 nan 0.000 0.458 76 T N -1.035 113.625 114.554 0.177 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 0.230 0.000 0.989 76 T CB 1.100 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 -0.423 120.223 120.500 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 0.281 0.000 1.026 77 R CA -2.103 54.121 56.100 0.207 0.000 0.889 77 R CB 0.941 31.341 30.300 0.166 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 -1.458 175.996 177.300 0.257 0.000 1.237 78 P CA -0.093 63.110 63.100 0.173 0.000 0.793 78 P CB 0.340 32.034 31.700 -0.011 0.000 0.977 79 Y N -1.576 118.789 120.300 0.108 0.000 2.677 79 Y HA 0.692 5.242 4.550 0.000 0.000 0.334 79 Y C -1.428 174.518 175.900 0.076 0.000 1.154 79 Y CA -1.646 56.503 58.100 0.081 0.000 1.070 79 Y CB 0.607 39.119 38.460 0.087 0.000 1.294 79 Y HN 0.065 nan 8.280 nan 0.000 0.475 80 L N 2.323 123.681 121.223 0.226 0.000 2.295 80 L HA 0.912 5.252 4.340 0.000 0.000 0.285 80 L C -0.183 176.855 176.870 0.279 0.000 1.035 80 L CA -0.735 54.204 54.840 0.164 0.000 0.806 80 L CB 1.495 43.639 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 -1.188 176.529 177.584 0.222 0.000 1.105 81 A CA -0.618 51.587 52.037 0.279 0.000 0.694 81 A CB 1.253 20.454 19.000 0.335 0.000 1.291 81 A HN 0.767 nan 8.150 nan 0.000 0.410 82 H N 0.033 119.197 119.070 0.155 0.000 2.928 82 H HA 0.279 4.835 4.556 0.000 0.000 0.338 82 H C -0.832 174.553 175.328 0.096 0.000 1.047 82 H CA 1.038 57.136 56.048 0.084 0.000 1.435 82 H CB 0.568 30.369 29.762 0.065 0.000 1.428 82 H HN 0.733 nan 8.280 nan 0.000 0.590 83 c N 9.127 127.334 118.600 -0.655 0.000 2.431 83 c HA 0.306 4.876 4.570 0.000 0.000 0.321 83 c C -1.498 172.210 174.090 -0.636 0.000 1.202 83 c CA -1.703 54.352 56.329 -0.457 0.000 1.398 83 c CB 1.203 43.639 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 -0.169 177.065 177.300 -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 0.157 40.940 40.800 -0.029 0.000 1.257 85 D HN -0.141 nan 8.370 nan 0.000 0.570 86 c N 2.821 121.433 118.600 0.020 0.000 2.693 86 c HA 0.749 5.319 4.570 0.000 0.000 0.286 86 c C 1.027 175.146 174.090 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 0.909 109.738 108.800 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 0.118 nan 8.290 nan 0.000 0.616 88 E N -0.754 119.466 120.200 0.034 0.000 3.070 88 E HA -0.259 4.091 4.350 0.000 0.000 0.285 88 E C 1.667 178.130 176.600 -0.228 0.000 0.972 88 E CA 2.474 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 0.279 108.970 108.800 -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 0.062 174.781 174.900 -0.302 0.000 0.976 89 G CA 0.712 45.666 45.100 -0.243 0.000 0.655 89 G HN 0.471 nan 8.290 nan 0.000 0.533 90 H N 1.039 120.108 119.070 -0.001 0.000 2.489 90 H HA 0.520 5.076 4.556 0.000 0.000 0.322 90 H C 0.899 176.222 175.328 -0.009 0.000 1.091 90 H CA 0.227 56.275 56.048 -0.000 0.000 1.291 90 H CB 1.460 31.224 29.762 0.002 0.000 1.436 90 H HN 0.449 nan 8.280 nan 0.000 0.480 91 S N 2.281 118.044 115.700 0.104 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 0.013 0.000 1.326 91 S CA -0.612 57.614 58.200 0.043 0.000 1.024 91 S CB 0.685 63.954 63.200 0.115 0.000 0.921 91 S HN 0.856 nan 8.310 nan 0.000 0.527 92 c N 1.162 119.730 118.600 -0.053 0.000 3.321 92 c HA 0.557 5.127 4.570 0.000 0.000 0.329 92 c C -0.921 173.078 174.090 -0.151 0.000 1.394 92 c CA -0.963 55.311 56.329 -0.091 0.000 1.291 92 c CB 0.433 42.955 42.510 0.020 0.000 1.606 92 c HN 0.960 nan 8.230 nan 0.000 0.463 93 H N 1.864 120.996 119.070 0.103 0.000 3.008 93 H HA 0.349 4.905 4.556 0.000 0.000 0.268 93 H C 0.451 175.827 175.328 0.079 0.000 1.323 93 H CA 0.559 56.668 56.048 0.102 0.000 1.401 93 H CB 0.903 30.721 29.762 0.094 0.000 1.556 93 H HN 0.740 nan 8.280 nan 0.000 0.502 94 S N 3.994 119.766 115.700 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 -1.330 56.917 58.200 0.079 0.000 1.048 94 S CB 0.921 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 0.185 176.214 176.094 -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 31.622 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 0.454 4.774 4.320 0.000 0.000 0.243 97 A C -0.046 177.423 177.584 -0.191 0.000 1.063 97 A CA 0.286 52.258 52.037 -0.109 0.000 0.757 97 A CB 0.052 19.020 19.000 -0.053 0.000 0.991 97 A HN 0.593 nan 8.150 nan 0.000 0.503 98 L N 2.776 123.839 121.223 -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 0.799 42.310 42.059 -0.913 0.000 1.150 98 L HN 0.847 nan 8.230 nan 0.000 0.442 99 E N 2.872 122.917 120.200 -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 0.528 30.125 29.700 -0.171 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 0.392 4.732 4.340 0.000 0.000 0.266 100 R C -1.598 174.598 176.300 -0.174 0.000 1.091 100 R CA -0.337 55.700 56.100 -0.105 0.000 0.927 100 R CB 1.053 31.335 30.300 -0.030 0.000 1.240 100 R HN -0.079 nan 8.270 nan 0.000 0.449 101 I N 3.912 124.370 120.570 -0.186 0.000 2.355 101 I HA 0.462 4.632 4.170 0.000 0.000 0.288 101 I C -0.031 176.003 176.117 -0.138 0.000 0.999 101 I CA -0.685 60.424 61.300 -0.317 0.000 1.163 101 I CB 1.787 39.332 38.000 -0.759 0.000 1.316 101 I HN 0.358 nan 8.210 nan 0.000 0.454 102 R N 5.100 125.543 120.500 -0.095 0.000 2.346 102 R HA 0.383 4.723 4.340 0.000 0.000 0.311 102 R C -0.248 176.148 176.300 0.160 0.000 0.983 102 R CA -0.569 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 0.656 nan 8.270 nan 0.000 0.453 103 N N 1.664 120.538 118.700 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 -0.320 52.934 53.050 0.340 0.000 0.886 103 N CB 0.602 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 0.261 0.000 2.299 104 E HA 0.195 4.545 4.350 0.000 0.000 0.193 104 E C 0.448 177.038 176.600 -0.018 0.000 0.998 104 E CA 0.344 56.809 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 1.549 124.309 122.820 -0.101 0.000 2.484 105 A HA 0.092 4.412 4.320 0.000 0.000 0.268 105 A C 1.464 179.020 177.584 -0.047 0.000 1.114 105 A CA 0.187 52.104 52.037 -0.200 0.000 0.780 105 A CB -0.136 18.674 19.000 -0.317 0.000 1.061 105 A HN 0.285 nan 8.150 nan 0.000 0.505 106 T N -0.015 114.506 114.554 -0.055 0.000 2.962 106 T HA -0.158 4.192 4.350 0.000 0.000 0.270 106 T C 1.087 175.773 174.700 -0.024 0.000 1.088 106 T CA 1.319 63.401 62.100 -0.029 0.000 1.127 106 T CB -0.296 68.555 68.868 -0.029 0.000 0.883 106 T HN 0.750 nan 8.240 nan 0.000 0.493 107 D N 1.553 121.939 120.400 -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 0.003 0.000 0.986 107 D CA 0.912 54.905 54.000 -0.012 0.000 0.899 107 D CB -0.836 39.961 40.800 -0.005 0.000 0.902 107 D HN 0.660 nan 8.370 nan 0.000 0.530 108 G N -0.408 108.413 108.800 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 0.261 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 1.824 116.466 114.554 0.146 0.000 2.888 109 T HA 0.481 4.831 4.350 0.000 0.000 0.301 109 T C 0.607 175.469 174.700 0.271 0.000 1.001 109 T CA 0.303 62.512 62.100 0.180 0.000 1.147 109 T CB 1.159 70.142 68.868 0.192 0.000 0.931 109 T HN 0.358 nan 8.240 nan 0.000 0.541 110 L N 3.456 124.742 121.223 0.104 0.000 2.295 110 L HA 0.472 4.812 4.340 0.000 0.000 0.285 110 L C 0.490 177.239 176.870 -0.201 0.000 1.035 110 L CA -0.669 54.166 54.840 -0.008 0.000 0.806 110 L CB 1.267 43.242 42.059 -0.140 0.000 1.214 110 L HN 0.473 nan 8.230 nan 0.000 0.426 111 K N 4.657 124.805 120.400 -0.420 0.000 2.292 111 K HA 0.528 4.848 4.320 0.000 0.000 0.270 111 K C -0.994 175.453 176.600 -0.254 0.000 1.062 111 K CA -0.422 55.543 56.287 -0.537 0.000 0.916 111 K CB 0.616 32.427 32.500 -1.147 0.000 1.166 111 K HN 0.493 nan 8.250 nan 0.000 0.458 112 I N 3.280 123.742 120.570 -0.179 0.000 2.359 112 I HA 0.192 4.362 4.170 0.000 0.000 0.294 112 I C -0.066 175.931 176.117 -0.199 0.000 0.987 112 I CA -0.616 60.559 61.300 -0.208 0.000 1.225 112 I CB 1.757 39.609 38.000 -0.247 0.000 1.366 112 I HN 0.512 nan 8.210 nan 0.000 0.466 113 Q N 6.296 125.905 119.800 -0.318 0.000 2.333 113 Q HA 0.623 4.963 4.340 0.000 0.000 0.265 113 Q C -1.186 174.537 176.000 -0.462 0.000 0.989 113 Q CA -0.710 54.743 55.803 -0.583 0.000 0.842 113 Q CB 1.987 30.317 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 3.113 114 V HA 0.515 4.635 4.120 0.000 0.000 0.316 114 V C 0.850 176.766 176.094 -0.297 0.000 1.125 114 V CA -0.044 62.062 62.300 -0.324 0.000 1.026 114 V CB 1.444 33.108 31.823 -0.266 0.000 1.080 114 V HN 0.883 nan 8.190 nan 0.000 0.444 115 S N 1.498 116.970 115.700 -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 -0.393 0.000 1.005 115 S CA 0.879 58.635 58.200 -0.740 0.000 0.949 115 S CB -0.975 61.661 63.200 -0.941 0.000 0.774 115 S HN 1.011 nan 8.310 nan 0.000 0.510 116 L N -0.431 120.657 121.223 -0.225 0.000 2.469 116 L HA 0.642 4.982 4.340 0.000 0.000 0.253 116 L C -0.237 176.486 176.870 -0.245 0.000 1.143 116 L CA -0.800 53.912 54.840 -0.213 0.000 0.804 116 L CB -0.008 41.855 42.059 -0.328 0.000 1.214 116 L HN 0.019 nan 8.230 nan 0.000 0.476 117 Q N 0.791 120.419 119.800 -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 55.239 55.803 -0.336 0.000 0.758 117 Q CB 2.056 30.602 28.738 -0.320 0.000 1.247 117 Q HN 0.549 nan 8.270 nan 0.000 0.455 118 I N 0.649 121.087 120.570 -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 -0.181 0.000 0.995 118 I CA 0.167 61.371 61.300 -0.159 0.000 1.306 118 I CB 1.243 39.197 38.000 -0.076 0.000 1.407 118 I HN 0.883 nan 8.210 nan 0.000 0.501 119 G N 5.146 113.859 108.800 -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 -0.030 174.691 174.900 -0.297 0.000 0.977 119 G CA -0.349 44.670 45.100 -0.135 0.000 0.652 119 G HN 0.392 nan 8.290 nan 0.000 0.531 120 I N 0.115 120.467 120.570 -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 -1.192 59.857 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 1.926 122.228 120.400 -0.162 0.000 2.109 121 K HA 0.351 4.671 4.320 0.000 0.000 0.243 121 K C 1.244 177.795 176.600 -0.081 0.000 1.006 121 K CA -0.342 55.885 56.287 -0.100 0.000 0.917 121 K CB 1.207 33.668 32.500 -0.066 0.000 1.081 121 K HN 0.737 nan 8.250 nan 0.000 0.468 122 T N -2.114 112.401 114.554 -0.065 0.000 2.881 122 T HA -0.161 4.189 4.350 0.000 0.000 0.270 122 T C 1.047 175.732 174.700 -0.024 0.000 1.068 122 T CA 1.591 63.660 62.100 -0.051 0.000 1.131 122 T CB -0.382 68.451 68.868 -0.059 0.000 0.871 122 T HN 0.703 nan 8.240 nan 0.000 0.479 123 D N 1.084 121.473 120.400 -0.018 0.000 2.336 123 D HA 0.051 4.691 4.640 0.000 0.000 0.229 123 D C 0.456 176.766 176.300 0.017 0.000 1.061 123 D CA 0.183 54.183 54.000 -0.000 0.000 0.875 123 D CB -0.492 40.309 40.800 0.000 0.000 0.904 123 D HN 0.440 nan 8.370 nan 0.000 0.525 124 D N -0.879 119.528 120.400 0.012 0.000 2.792 124 D HA -0.193 4.447 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 55.298 54.000 0.039 0.000 1.020 124 D CB -1.985 38.869 40.800 0.089 0.000 1.089 124 D HN 0.521 nan 8.370 nan 0.000 0.438 125 S N 0.547 116.276 115.700 0.048 0.000 2.572 125 S HA 0.221 4.691 4.470 0.000 0.000 0.279 125 S C -0.012 174.626 174.600 0.063 0.000 1.341 125 S CA -0.193 58.068 58.200 0.100 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 1.314 120.372 119.070 -0.020 0.000 2.742 126 H HA 0.569 5.125 4.556 0.000 0.000 0.302 126 H C -0.501 174.827 175.328 0.001 0.000 1.069 126 H CA 0.055 56.086 56.048 -0.029 0.000 1.446 126 H CB 0.647 30.407 29.762 -0.003 0.000 1.462 126 H HN 0.637 nan 8.280 nan 0.000 0.499 127 D N 3.732 124.158 120.400 0.043 0.000 2.478 127 D HA -0.036 4.604 4.640 0.000 0.000 0.240 127 D C 0.668 176.961 176.300 -0.012 0.000 1.364 127 D CA -0.719 53.285 54.000 0.006 0.000 0.987 127 D CB 0.450 41.206 40.800 -0.074 0.000 1.328 127 D HN 0.693 nan 8.370 nan 0.000 0.584 128 W N 3.360 124.659 121.300 -0.002 0.000 2.421 128 W HA -0.149 4.511 4.660 0.000 0.000 0.270 128 W C 0.839 177.355 176.519 -0.005 0.000 1.233 128 W CA 1.538 58.881 57.345 -0.002 0.000 1.226 128 W CB -1.370 28.103 29.460 0.021 0.000 1.121 128 W HN 0.406 nan 8.180 nan 0.000 0.579 129 T N -1.458 112.651 114.554 -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 62.027 62.100 -0.681 0.000 1.074 129 T CB 0.003 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 34.847 32.500 -0.112 0.000 1.171 130 K HN 0.266 nan 8.250 nan 0.000 0.447 131 L N 0.695 121.868 121.223 -0.084 0.000 2.472 131 L HA 0.496 4.836 4.340 0.000 0.000 0.260 131 L C -1.330 175.489 176.870 -0.084 0.000 0.963 131 L CA -0.705 54.067 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 3.108 123.530 120.500 -0.131 0.000 2.494 132 R HA 0.626 4.966 4.340 0.000 0.000 0.305 132 R C -1.871 174.360 176.300 -0.114 0.000 0.959 132 R CA -0.645 55.387 56.100 -0.113 0.000 0.864 132 R CB 1.472 31.691 30.300 -0.135 0.000 1.159 132 R HN 0.613 nan 8.270 nan 0.000 0.446 133 Y N 0.609 120.777 120.300 -0.220 0.000 2.576 133 Y HA 0.563 5.113 4.550 0.000 0.000 0.346 133 Y C -0.732 175.114 175.900 -0.091 0.000 1.018 133 Y CA -1.929 56.030 58.100 -0.234 0.000 1.050 133 Y CB 1.579 39.804 38.460 -0.392 0.000 1.280 133 Y HN 0.547 nan 8.280 nan 0.000 0.474 134 M N 3.677 123.249 119.600 -0.046 0.000 2.156 134 M HA 0.210 4.690 4.480 0.000 0.000 0.345 134 M C -1.114 175.175 176.300 -0.018 0.000 1.398 134 M CA -0.031 55.234 55.300 -0.058 0.000 1.148 134 M CB -0.111 32.514 32.600 0.042 0.000 1.663 134 M HN 0.714 nan 8.290 nan 0.000 0.464 135 D N 4.887 125.198 120.400 -0.148 0.000 2.467 135 D HA 0.252 4.892 4.640 0.000 0.000 0.220 135 D C 0.117 176.437 176.300 0.034 0.000 1.103 135 D CA 0.340 54.331 54.000 -0.015 0.000 0.886 135 D CB 0.068 40.798 40.800 -0.115 0.000 1.025 135 D HN 0.958 nan 8.370 nan 0.000 0.514 136 N N 1.749 120.489 118.700 0.065 0.000 3.267 136 N HA -0.335 4.405 4.740 0.000 0.000 0.194 136 N C 0.948 176.477 175.510 0.032 0.000 0.368 136 N CA 1.478 54.561 53.050 0.055 0.000 2.017 136 N CB -0.889 37.645 38.487 0.078 0.000 1.401 136 N HN 0.477 nan 8.380 nan 0.000 0.383 137 H N -0.346 118.728 119.070 0.006 0.000 2.681 137 H HA 0.345 4.901 4.556 0.000 0.000 0.268 137 H C -0.099 175.227 175.328 -0.004 0.000 0.967 137 H CA 0.809 56.859 56.048 0.003 0.000 1.233 137 H CB 0.452 30.215 29.762 0.000 0.000 1.445 137 H HN 0.183 nan 8.280 nan 0.000 0.494 138 M N 1.397 121.069 119.600 0.121 0.000 2.456 138 M HA 0.362 4.842 4.480 0.000 0.000 0.324 138 M C -2.487 173.783 176.300 -0.050 0.000 1.124 138 M CA -2.473 52.851 55.300 0.040 0.000 0.959 138 M CB 1.686 34.293 32.600 0.011 0.000 1.692 138 M HN -0.128 nan 8.290 nan 0.000 0.444 139 P HA 0.401 nan 4.420 nan 0.000 0.271 139 P C -1.260 175.884 177.300 -0.259 0.000 1.218 139 P CA -0.281 62.712 63.100 -0.179 0.000 0.780 139 P CB 0.661 32.300 31.700 -0.103 0.000 0.901 140 A N 1.678 124.194 122.820 -0.506 0.000 2.469 140 A HA 0.584 4.904 4.320 0.000 0.000 0.299 140 A C -0.982 176.397 177.584 -0.341 0.000 1.098 140 A CA -0.573 51.199 52.037 -0.442 0.000 0.737 140 A CB 0.885 19.589 19.000 -0.494 0.000 1.312 140 A HN 0.376 nan 8.150 nan 0.000 0.414 141 D N 0.487 120.841 120.400 -0.076 0.000 2.255 141 D HA 0.649 5.289 4.640 0.000 0.000 0.249 141 D C 0.048 176.478 176.300 0.216 0.000 1.078 141 D CA 0.725 54.748 54.000 0.037 0.000 0.896 141 D CB 1.744 42.546 40.800 0.003 0.000 1.194 141 D HN 0.828 nan 8.370 nan 0.000 0.429 142 A N 1.671 124.612 122.820 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 0.085 0.000 1.112 142 A CA -0.770 51.394 52.037 0.212 0.000 0.707 142 A CB 1.366 20.546 19.000 0.299 0.000 1.302 142 A HN 0.312 nan 8.150 nan 0.000 0.409 143 E N 0.321 120.568 120.200 0.078 0.000 2.331 143 E HA 0.187 4.537 4.350 0.000 0.000 0.272 143 E C 0.784 177.398 176.600 0.025 0.000 1.036 143 E CA -0.348 56.065 56.400 0.022 0.000 0.864 143 E CB 1.447 31.158 29.700 0.019 0.000 1.035 143 E HN 0.676 nan 8.360 nan 0.000 0.408 144 R N 3.180 123.669 120.500 -0.018 0.000 2.115 144 R HA -0.070 4.270 4.340 0.000 0.000 0.226 144 R C 1.703 178.032 176.300 0.048 0.000 1.100 144 R CA 1.880 57.984 56.100 0.006 0.000 0.980 144 R CB -0.538 29.762 30.300 0.000 0.000 0.875 144 R HN 0.532 nan 8.270 nan 0.000 0.445 145 A N -0.120 122.721 122.820 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 1.515 53.587 52.037 0.059 0.000 0.636 145 A CB -1.200 17.820 19.000 0.033 0.000 0.810 145 A HN 0.536 nan 8.150 nan 0.000 0.448 146 G N -1.130 107.731 108.800 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 0.559 175.605 174.900 0.243 0.000 1.136 146 G CA 0.274 45.465 45.100 0.153 0.000 0.789 146 G HN 0.459 nan 8.290 nan 0.000 0.536 147 L N 1.592 122.921 121.223 0.178 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 -0.593 54.322 54.840 0.125 0.000 0.855 147 L CB 0.269 42.348 42.059 0.033 0.000 1.129 147 L HN 0.181 nan 8.230 nan 0.000 0.463 148 F N 3.560 123.531 119.950 0.034 0.000 2.613 148 F HA 0.838 5.365 4.527 0.000 0.000 0.310 148 F C -1.449 174.347 175.800 -0.007 0.000 1.085 148 F CA -1.162 56.843 58.000 0.009 0.000 0.945 148 F CB 1.306 40.309 39.000 0.004 0.000 1.298 148 F HN 0.133 nan 8.300 nan 0.000 0.455 149 V N 2.797 122.793 119.914 0.136 0.000 2.638 149 V HA 0.776 4.896 4.120 0.000 0.000 0.306 149 V C -0.815 175.350 176.094 0.118 0.000 1.052 149 V CA -0.809 61.510 62.300 0.031 0.000 0.885 149 V CB 1.997 33.790 31.823 -0.051 0.000 0.999 149 V HN 1.017 nan 8.190 nan 0.000 0.424 150 R N 1.361 121.925 120.500 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 2.034 32.422 30.300 0.146 0.000 1.238 150 R HN 0.640 nan 8.270 nan 0.000 0.459 151 T N -1.504 113.084 114.554 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 0.660 62.803 62.100 0.071 0.000 1.441 151 T CB -0.690 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 1.126 116.865 115.700 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 -0.281 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 1.061 123.905 122.820 0.041 0.000 2.602 153 A HA 0.796 5.116 4.320 0.000 0.000 0.290 153 A C -3.288 174.318 177.584 0.036 0.000 1.114 153 A CA -1.948 50.107 52.037 0.030 0.000 0.683 153 A CB 0.222 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 -0.058 63.067 63.100 0.041 0.000 0.776 154 P CB 0.270 31.984 31.700 0.023 0.000 0.876 155 c N 1.552 120.177 118.600 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 0.021 0.000 1.193 155 c CA -0.096 56.244 56.329 0.019 0.000 2.270 155 c CB 0.747 43.250 42.510 -0.012 0.000 2.369 155 c HN 0.469 nan 8.230 nan 0.000 0.553 156 T N 2.716 117.276 114.554 0.010 0.000 2.738 156 T HA 0.366 4.716 4.350 0.000 0.000 0.298 156 T C -0.063 174.632 174.700 -0.010 0.000 0.962 156 T CA 0.167 62.272 62.100 0.009 0.000 0.972 156 T CB -0.120 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 3.915 124.481 120.570 -0.007 0.000 2.436 157 I HA 0.115 4.285 4.170 0.000 0.000 0.289 157 I C 1.836 177.927 176.117 -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 0.722 nan 8.210 nan 0.000 0.516 158 T N 1.256 115.760 114.554 -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 0.098 62.144 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 0.723 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 -1.228 173.511 174.900 -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 -1.236 113.381 114.554 0.105 0.000 2.971 160 T HA 0.732 5.082 4.350 0.000 0.000 0.304 160 T C -0.793 174.159 174.700 0.420 0.000 1.038 160 T CA -0.795 61.451 62.100 0.243 0.000 1.007 160 T CB 2.044 70.979 68.868 0.112 0.000 1.055 160 T HN 1.165 nan 8.240 nan 0.000 0.451 161 M N 2.772 122.623 119.600 0.419 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 0.179 0.000 1.010 161 M CA 1.211 56.624 55.300 0.188 0.000 0.939 161 M CB 0.808 33.419 32.600 0.018 0.000 2.126 161 M HN 1.605 nan 8.290 nan 0.000 0.472 162 G N 3.460 112.261 108.800 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 45.578 45.100 0.009 0.000 0.997 162 G HN 0.890 nan 8.290 nan 0.000 0.551 163 H N 0.393 119.489 119.070 0.044 0.000 2.556 163 H HA 0.234 4.790 4.556 0.000 0.000 0.268 163 H C 0.612 175.590 175.328 -0.582 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 -0.538 0.000 1.355 163 H HN 0.233 nan 8.280 nan 0.000 0.597 164 F N 0.436 120.456 119.950 0.116 0.000 2.469 164 F HA 0.454 4.981 4.527 0.000 0.000 0.332 164 F C 0.129 176.013 175.800 0.140 0.000 1.103 164 F CA -0.815 57.264 58.000 0.133 0.000 0.979 164 F CB 1.615 40.757 39.000 0.238 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 -1.088 174.916 176.117 -0.187 0.000 1.040 165 I CA -0.557 60.709 61.300 -0.056 0.000 1.068 165 I CB 2.085 40.024 38.000 -0.102 0.000 1.251 165 I HN 0.355 nan 8.210 nan 0.000 0.424 166 L N 5.589 126.610 121.223 -0.336 0.000 2.296 166 L HA 0.863 5.203 4.340 0.000 0.000 0.286 166 L C -0.172 176.579 176.870 -0.197 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 0.739 nan 8.230 nan 0.000 0.421 167 A N 4.124 126.861 122.820 -0.139 0.000 2.515 167 A HA 0.715 5.035 4.320 0.000 0.000 0.298 167 A C -0.947 176.601 177.584 -0.060 0.000 1.059 167 A CA -0.757 51.222 52.037 -0.097 0.000 0.698 167 A CB 1.718 20.651 19.000 -0.112 0.000 1.289 167 A HN 0.719 nan 8.150 nan 0.000 0.404 168 R N 0.863 121.346 120.500 -0.029 0.000 2.246 168 R HA 0.488 4.828 4.340 0.000 0.000 0.332 168 R C -1.307 175.000 176.300 0.011 0.000 0.974 168 R CA -0.183 55.924 56.100 0.012 0.000 0.837 168 R CB 1.028 31.342 30.300 0.023 0.000 1.145 168 R HN 0.699 nan 8.270 nan 0.000 0.467 169 c N 4.536 123.146 118.600 0.017 0.000 2.411 169 c HA 0.547 5.117 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 54.741 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 -0.877 176.534 177.300 0.184 0.000 1.271 170 P CA -0.471 62.704 63.100 0.125 0.000 0.795 170 P CB 0.529 32.272 31.700 0.072 0.000 1.101 171 K N -0.069 120.374 120.400 0.072 0.000 2.511 171 K HA 0.354 4.674 4.320 0.000 0.000 0.280 171 K C 0.230 176.857 176.600 0.045 0.000 1.008 171 K CA 0.535 56.825 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 -0.741 174.183 174.900 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 0.161 4.511 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 -1.502 113.137 114.554 0.143 0.000 2.901 174 T HA 0.719 5.069 4.350 0.000 0.000 0.293 174 T C -0.659 174.149 174.700 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 1.024 122.343 121.223 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 2.408 122.214 119.914 -0.181 0.000 2.531 177 V HA 0.896 5.016 4.120 0.000 0.000 0.301 177 V C 0.416 176.233 176.094 -0.461 0.000 1.034 177 V CA -0.477 61.632 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 3.117 111.338 108.800 -0.965 0.000 2.766 178 G HA2 0.921 4.881 3.960 0.000 0.000 0.288 178 G HA3 0.921 4.881 3.960 0.000 0.000 0.288 178 G C -1.503 173.036 174.900 -0.602 0.000 1.408 178 G CA -0.626 43.897 45.100 -0.962 0.000 0.852 178 G HN 0.974 nan 8.290 nan 0.000 0.487 179 F N -2.098 117.669 119.950 -0.305 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 40.419 39.000 -0.147 0.000 1.323 179 F HN 0.499 nan 8.300 nan 0.000 0.457 180 T N 1.975 116.500 114.554 -0.047 0.000 2.770 180 T HA 0.368 4.718 4.350 0.000 0.000 0.283 180 T C -0.754 173.896 174.700 -0.084 0.000 0.988 180 T CA -0.514 61.492 62.100 -0.156 0.000 0.957 180 T CB 1.005 69.859 68.868 -0.023 0.000 0.930 180 T HN 0.758 nan 8.240 nan 0.000 0.443 181 D N 1.786 122.063 120.400 -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 0.100 0.000 1.263 181 D CA -0.563 53.421 54.000 -0.027 0.000 1.037 181 D CB 0.103 40.869 40.800 -0.056 0.000 1.101 181 D HN 0.250 nan 8.370 nan 0.000 0.551 182 S N -1.023 114.799 115.700 0.204 0.000 2.382 182 S HA -0.141 4.329 4.470 0.000 0.000 0.228 182 S C 1.573 176.229 174.600 0.092 0.000 1.027 182 S CA 0.967 59.259 58.200 0.154 0.000 0.991 182 S CB -0.384 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 1.179 121.733 120.500 0.091 0.000 2.325 183 R HA 0.233 4.573 4.340 0.000 0.000 0.214 183 R C 0.140 176.447 176.300 0.011 0.000 0.961 183 R CA 0.082 56.212 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 0.174 120.574 120.400 -0.000 0.000 3.274 184 K HA -0.153 4.167 4.320 0.000 0.000 0.300 184 K C -0.328 176.221 176.600 -0.085 0.000 1.230 184 K CA 0.689 56.956 56.287 -0.033 0.000 0.884 184 K CB -0.855 31.630 32.500 -0.024 0.000 1.242 184 K HN 0.183 nan 8.250 nan 0.000 0.467 185 I N 1.311 121.808 120.570 -0.121 0.000 2.371 185 I HA 0.075 4.245 4.170 0.000 0.000 0.290 185 I C 1.013 176.870 176.117 -0.432 0.000 1.028 185 I CA 0.022 61.175 61.300 -0.245 0.000 1.345 185 I CB 1.343 39.206 38.000 -0.229 0.000 1.407 185 I HN -0.014 nan 8.210 nan 0.000 0.501 186 S N 7.054 122.512 115.700 -0.402 0.000 2.545 186 S HA 0.288 4.758 4.470 0.000 0.000 0.275 186 S C -0.413 173.825 174.600 -0.603 0.000 1.299 186 S CA -0.266 57.704 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 2.198 121.004 119.070 -0.440 0.000 2.589 187 H HA 0.518 5.074 4.556 0.000 0.000 0.351 187 H C -0.430 174.774 175.328 -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 2.400 120.990 118.600 -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 0.097 56.434 56.329 0.012 0.000 1.377 189 c CB 0.238 42.736 42.510 -0.019 0.000 2.038 189 c HN 0.972 nan 8.230 nan 0.000 0.457 190 T N 5.562 120.173 114.554 0.095 0.000 2.779 190 T HA 0.502 4.852 4.350 0.000 0.000 0.280 190 T C -0.782 174.036 174.700 0.196 0.000 0.987 190 T CA -0.085 62.084 62.100 0.115 0.000 0.966 190 T CB 0.492 69.403 68.868 0.071 0.000 0.933 190 T HN 0.749 nan 8.240 nan 0.000 0.442 191 H N 3.068 122.140 119.070 0.003 0.000 2.572 191 H HA 0.335 4.891 4.556 0.000 0.000 0.359 191 H C -2.465 172.914 175.328 0.085 0.000 1.134 191 H CA -2.358 53.707 56.048 0.028 0.000 1.187 191 H CB 2.393 32.162 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 31.782 31.700 0.087 0.000 0.845 193 F N 3.455 123.468 119.950 0.105 0.000 2.653 193 F HA 0.267 4.794 4.527 0.000 0.000 0.327 193 F C -0.663 175.223 175.800 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 4.691 123.477 119.070 -0.473 0.000 3.015 194 H HA 0.258 4.814 4.556 0.000 0.000 0.268 194 H C -1.267 173.725 175.328 -0.559 0.000 1.113 194 H CA 0.434 56.258 56.048 -0.374 0.000 1.479 194 H CB 0.079 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 3.988 122.643 119.070 -0.691 0.000 2.638 195 H HA 0.307 4.863 4.556 0.000 0.000 0.317 195 H C -1.224 173.831 175.328 -0.454 0.000 1.006 195 H CA -0.726 55.056 56.048 -0.444 0.000 1.222 195 H CB 0.652 30.416 29.762 0.003 0.000 1.419 195 H HN 0.689 nan 8.280 nan 0.000 0.489 196 D N 6.686 126.607 120.400 -0.798 0.000 2.584 196 D HA 0.147 4.787 4.640 0.000 0.000 0.238 196 D C -2.724 173.306 176.300 -0.450 0.000 1.302 196 D CA -1.227 52.435 54.000 -0.562 0.000 0.884 196 D CB 0.981 41.534 40.800 -0.412 0.000 1.456 196 D HN 0.390 nan 8.370 nan 0.000 0.528 197 P HA 0.278 nan 4.420 nan 0.000 0.268 197 P C -2.232 174.955 177.300 -0.189 0.000 1.204 197 P CA -0.836 62.090 63.100 -0.289 0.000 0.768 197 P CB 0.013 31.575 31.700 -0.229 0.000 0.842 198 P HA 0.033 nan 4.420 nan 0.000 0.272 198 P C -0.166 177.066 177.300 -0.113 0.000 1.230 198 P CA -0.274 62.763 63.100 -0.104 0.000 0.788 198 P CB 0.549 32.208 31.700 -0.069 0.000 0.949 199 V N 3.182 123.029 119.914 -0.112 0.000 2.585 199 V HA 0.040 4.160 4.120 0.000 0.000 0.296 199 V C 0.260 176.313 176.094 -0.069 0.000 1.035 199 V CA -0.276 61.954 62.300 -0.117 0.000 1.084 199 V CB -0.283 31.476 31.823 -0.107 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 -0.058 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 1.390 62.696 61.300 0.010 0.000 1.269 200 I CB -0.164 37.854 38.000 0.030 0.000 1.418 200 I HN 1.036 nan 8.210 nan 0.000 0.485 201 G N 7.784 116.608 108.800 0.040 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 0.397 175.313 174.900 0.026 0.000 1.210 201 G CA -0.454 44.670 45.100 0.041 0.000 0.936 201 G HN 0.564 nan 8.290 nan 0.000 0.583 202 R N 0.759 121.269 120.500 0.017 0.000 2.565 202 R HA 0.361 4.701 4.340 0.000 0.000 0.347 202 R C -0.194 176.068 176.300 -0.064 0.000 1.010 202 R CA 0.071 56.163 56.100 -0.013 0.000 1.126 202 R CB 0.966 31.265 30.300 -0.000 0.000 1.331 202 R HN 0.495 nan 8.270 nan 0.000 0.552 203 E N 0.957 121.156 120.200 -0.002 0.000 2.260 203 E HA 0.219 4.569 4.350 0.000 0.000 0.266 203 E C -1.162 175.504 176.600 0.110 0.000 0.887 203 E CA -0.598 55.812 56.400 0.016 0.000 0.777 203 E CB 2.148 31.859 29.700 0.018 0.000 1.205 203 E HN -0.110 nan 8.360 nan 0.000 0.414 204 K N 3.724 124.121 120.400 -0.005 0.000 2.183 204 K HA 0.213 4.533 4.320 0.000 0.000 0.272 204 K C -0.643 175.880 176.600 -0.128 0.000 1.113 204 K CA -0.224 55.995 56.287 -0.115 0.000 0.949 204 K CB -0.149 32.262 32.500 -0.148 0.000 1.365 204 K HN 0.284 nan 8.250 nan 0.000 0.420 205 F N -1.413 118.409 119.950 -0.213 0.000 2.497 205 F HA 0.451 4.978 4.527 0.000 0.000 0.331 205 F C 0.873 176.499 175.800 -0.291 0.000 1.060 205 F CA -0.813 57.056 58.000 -0.219 0.000 0.989 205 F CB 0.691 39.643 39.000 -0.080 0.000 1.245 205 F HN 0.288 nan 8.300 nan 0.000 0.486 206 H N -0.261 118.879 119.070 0.116 0.000 2.316 206 H HA 0.195 4.751 4.556 0.000 0.000 0.314 206 H C 0.643 176.021 175.328 0.085 0.000 1.057 206 H CA 1.087 57.151 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 1.968 117.867 115.700 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 0.250 0.000 1.062 207 S CB 1.466 64.763 63.200 0.163 0.000 1.009 207 S HN 0.457 nan 8.310 nan 0.000 0.502 208 R N 1.672 122.321 120.500 0.248 0.000 2.401 208 R HA 0.466 4.806 4.340 0.000 0.000 0.299 208 R C -2.446 173.907 176.300 0.087 0.000 1.064 208 R CA -1.131 55.108 56.100 0.232 0.000 1.000 208 R CB -0.784 29.619 30.300 0.172 0.000 0.973 208 R HN 0.440 nan 8.270 nan 0.000 0.438 209 P HA 0.135 nan 4.420 nan 0.000 0.282 209 P C -0.306 176.984 177.300 -0.017 0.000 1.259 209 P CA -0.661 62.410 63.100 -0.049 0.000 0.826 209 P CB 1.318 32.920 31.700 -0.162 0.000 1.064 210 Q N -0.609 119.199 119.800 0.014 0.000 2.083 210 Q HA -0.074 4.266 4.340 0.000 0.000 0.198 210 Q C 0.802 176.841 176.000 0.065 0.000 0.969 210 Q CA 1.139 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 0.590 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 -0.675 174.614 175.328 -0.066 0.000 1.151 211 H CA 0.220 56.243 56.048 -0.041 0.000 1.184 211 H CB 1.860 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 2.951 111.255 108.800 -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 0.914 121.163 120.400 -0.251 0.000 2.379 213 K HA 0.237 4.557 4.320 0.000 0.000 0.284 213 K C -0.234 176.308 176.600 -0.097 0.000 1.044 213 K CA 0.033 56.238 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 4.912 125.076 120.200 -0.060 0.000 2.129 214 E HA 0.124 4.474 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 -0.134 56.245 56.400 -0.036 0.000 0.867 214 E CB 0.754 30.441 29.700 -0.021 0.000 1.056 214 E HN 0.388 nan 8.360 nan 0.000 0.404 215 L N 5.215 126.429 121.223 -0.016 0.000 2.346 215 L HA 0.438 4.778 4.340 0.000 0.000 0.274 215 L C -2.313 174.555 176.870 -0.003 0.000 1.007 215 L CA -2.567 52.269 54.840 -0.007 0.000 0.818 215 L CB 1.803 43.863 42.059 0.002 0.000 1.284 215 L HN 0.275 nan 8.230 nan 0.000 0.424 216 P HA 0.134 nan 4.420 nan 0.000 0.271 216 P C -1.077 176.218 177.300 -0.009 0.000 1.220 216 P CA -0.427 62.669 63.100 -0.008 0.000 0.768 216 P CB 0.527 32.221 31.700 -0.010 0.000 0.848 217 c N 0.895 119.486 118.600 -0.014 0.000 3.173 217 c HA 0.856 5.426 4.570 0.000 0.000 0.310 217 c C -0.338 173.728 174.090 -0.041 0.000 1.306 217 c CA -0.768 55.547 56.329 -0.022 0.000 1.426 217 c CB 1.448 43.952 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 0.864 5.334 4.470 0.000 0.000 0.301 218 S C -0.549 173.959 174.600 -0.154 0.000 1.092 218 S CA -0.315 57.818 58.200 -0.111 0.000 1.048 218 S CB 1.711 64.830 63.200 -0.135 0.000 1.053 218 S HN 1.375 nan 8.310 nan 0.000 0.501 219 T N 0.445 114.882 114.554 -0.195 0.000 2.816 219 T HA 0.548 4.898 4.350 0.000 0.000 0.299 219 T C -2.061 172.470 174.700 -0.281 0.000 1.230 219 T CA -0.551 61.426 62.100 -0.204 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 2.155 122.466 120.300 0.017 0.000 2.404 220 Y HA 0.422 4.972 4.550 0.000 0.000 0.344 220 Y C 0.710 176.641 175.900 0.052 0.000 0.970 220 Y CA -0.902 57.221 58.100 0.038 0.000 1.180 220 Y CB 0.565 39.043 38.460 0.030 0.000 1.138 220 Y HN 0.428 nan 8.280 nan 0.000 0.510 221 V N 1.611 121.639 119.914 0.190 0.000 2.599 221 V HA -0.019 4.101 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 -0.524 61.869 62.300 0.156 0.000 1.115 221 V CB 0.920 32.801 31.823 0.097 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 0.184 0.000 2.541 222 Q HA 0.016 4.356 4.340 0.000 0.000 0.215 222 Q C 1.163 177.350 176.000 0.313 0.000 0.977 222 Q CA 0.781 56.719 55.803 0.225 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 -0.762 115.067 115.700 0.216 0.000 2.498 223 S HA 0.012 4.482 4.470 0.000 0.000 0.281 223 S C 1.261 175.879 174.600 0.031 0.000 1.265 223 S CA 0.035 58.297 58.200 0.104 0.000 1.071 223 S CB 1.234 64.461 63.200 0.044 0.000 0.894 223 S HN 0.386 nan 8.310 nan 0.000 0.491 224 T N 0.651 115.204 114.554 -0.003 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 0.368 62.399 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 1.151 123.916 122.820 -0.091 0.000 2.511 225 A HA 0.620 4.940 4.320 0.000 0.000 0.242 225 A C 0.569 178.080 177.584 -0.122 0.000 1.069 225 A CA -0.108 51.882 52.037 -0.079 0.000 0.763 225 A CB -0.252 18.713 19.000 -0.058 0.000 1.001 225 A HN 0.876 nan 8.150 nan 0.000 0.498 226 A N 2.535 125.296 122.820 -0.098 0.000 2.328 226 A HA 0.579 4.899 4.320 0.000 0.000 0.318 226 A C 0.793 178.245 177.584 -0.219 0.000 1.347 226 A CA 0.199 52.167 52.037 -0.115 0.000 0.842 226 A CB 0.153 19.144 19.000 -0.015 0.000 1.148 226 A HN 1.387 nan 8.150 nan 0.000 0.499 227 T N -2.082 112.253 114.554 -0.365 0.000 3.010 227 T HA 0.056 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 1.098 62.857 62.100 -0.568 0.000 0.952 227 T CB -0.174 68.537 68.868 -0.261 0.000 1.182 227 T HN 0.651 nan 8.240 nan 0.000 0.495 228 T N 0.043 114.377 114.554 -0.366 0.000 3.234 228 T HA 0.326 4.676 4.350 0.000 0.000 0.235 228 T C 0.684 175.390 174.700 0.011 0.000 0.971 228 T CA -0.197 61.813 62.100 -0.151 0.000 1.292 228 T CB -0.394 68.429 68.868 -0.075 0.000 0.994 228 T HN 0.333 nan 8.240 nan 0.000 0.412 229 E N 2.200 122.405 120.200 0.007 0.000 2.404 229 E HA 0.348 4.698 4.350 0.000 0.000 0.261 229 E C -0.104 176.565 176.600 0.115 0.000 1.074 229 E CA -0.043 56.382 56.400 0.042 0.000 0.917 229 E CB 0.481 30.168 29.700 -0.021 0.000 0.965 229 E HN 0.729 nan 8.360 nan 0.000 0.433 230 E N 1.669 121.914 120.200 0.075 0.000 2.433 230 E HA 0.605 4.955 4.350 0.000 0.000 0.278 230 E C -0.887 175.738 176.600 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 30.985 29.700 -0.006 0.000 1.311 230 E HN 0.461 nan 8.360 nan 0.000 0.460 231 I N -2.359 118.238 120.570 0.046 0.000 2.828 231 I HA 0.556 4.726 4.170 0.000 0.000 0.302 231 I C -0.695 175.433 176.117 0.018 0.000 1.101 231 I CA -1.136 60.234 61.300 0.118 0.000 1.031 231 I CB 2.307 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 3.275 123.475 120.200 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 -0.683 55.611 56.400 -0.176 0.000 0.843 232 E CB 2.262 31.856 29.700 -0.177 0.000 1.062 232 E HN 0.565 nan 8.360 nan 0.000 0.401 233 V N 0.421 120.042 119.914 -0.487 0.000 2.962 233 V HA 0.717 4.837 4.120 0.000 0.000 0.313 233 V C -0.877 174.774 176.094 -0.738 0.000 1.099 233 V CA -0.892 60.998 62.300 -0.683 0.000 0.971 233 V CB 1.664 33.038 31.823 -0.749 0.000 1.028 233 V HN 0.889 nan 8.190 nan 0.000 0.430 234 H N 1.044 119.833 119.070 -0.467 0.000 2.981 234 H HA 0.700 5.256 4.556 0.000 0.000 0.327 234 H C -0.847 174.522 175.328 0.069 0.000 1.342 234 H CA -1.364 54.558 56.048 -0.211 0.000 1.123 234 H CB 1.094 30.770 29.762 -0.142 0.000 1.851 234 H HN 0.729 nan 8.280 nan 0.000 0.531 235 M N 2.135 122.011 119.600 0.461 0.000 2.239 235 M HA 0.187 4.667 4.480 0.000 0.000 0.348 235 M C -1.986 174.501 176.300 0.313 0.000 1.239 235 M CA -1.137 54.392 55.300 0.381 0.000 1.114 235 M CB 0.270 33.049 32.600 0.298 0.000 1.641 235 M HN 0.573 nan 8.290 nan 0.000 0.453 236 P HA 0.363 nan 4.420 nan 0.000 0.335 236 P C -2.607 174.733 177.300 0.066 0.000 1.379 236 P CA -0.064 63.114 63.100 0.130 0.000 0.794 236 P CB -0.301 31.453 31.700 0.089 0.000 1.849 237 P HA 0.289 nan 4.420 nan 0.000 0.311 237 P C -1.528 175.757 177.300 -0.025 0.000 1.238 237 P CA -0.570 62.528 63.100 -0.003 0.000 1.285 237 P CB 1.306 33.006 31.700 0.000 0.000 1.982 238 D N 0.311 120.690 120.400 -0.034 0.000 2.458 238 D HA 0.187 4.827 4.640 0.000 0.000 0.243 238 D C 0.052 176.323 176.300 -0.048 0.000 1.146 238 D CA 0.972 54.956 54.000 -0.027 0.000 0.877 238 D CB -0.147 40.650 40.800 -0.005 0.000 1.176 238 D HN 0.111 nan 8.370 nan 0.000 0.461 239 T N 4.032 118.522 114.554 -0.107 0.000 2.747 239 T HA 0.331 4.681 4.350 0.000 0.000 0.301 239 T C -2.302 172.333 174.700 -0.108 0.000 0.952 239 T CA -1.437 60.554 62.100 -0.183 0.000 0.983 239 T CB 0.924 69.511 68.868 -0.467 0.000 0.930 239 T HN 0.079 nan 8.240 nan 0.000 0.494 240 P HA 0.292 nan 4.420 nan 0.000 0.267 240 P C -0.636 176.599 177.300 -0.108 0.000 1.205 240 P CA -0.112 62.914 63.100 -0.124 0.000 0.765 240 P CB 0.446 32.099 31.700 -0.079 0.000 0.828 241 D N 2.029 122.364 120.400 -0.110 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 -0.069 0.000 1.364 241 D CA -0.487 53.477 54.000 -0.060 0.000 0.987 241 D CB 0.921 41.714 40.800 -0.011 0.000 1.328 241 D HN 0.041 nan 8.370 nan 0.000 0.584 242 R N 0.947 121.413 120.500 -0.056 0.000 2.235 242 R HA -0.025 4.315 4.340 0.000 0.000 0.213 242 R C 1.625 177.908 176.300 -0.028 0.000 1.059 242 R CA 1.321 57.394 56.100 -0.045 0.000 0.997 242 R CB -0.051 30.233 30.300 -0.027 0.000 0.884 242 R HN 0.522 nan 8.270 nan 0.000 0.462 243 T N -1.150 113.392 114.554 -0.020 0.000 3.007 243 T HA -0.008 4.342 4.350 0.000 0.000 0.270 243 T C 1.909 176.598 174.700 -0.018 0.000 1.107 243 T CA 0.579 62.671 62.100 -0.014 0.000 1.118 243 T CB -0.160 68.705 68.868 -0.005 0.000 0.889 243 T HN 0.125 nan 8.240 nan 0.000 0.506 244 L N -0.469 120.739 121.223 -0.024 0.000 2.201 244 L HA 0.208 4.548 4.340 0.000 0.000 0.212 244 L C 1.319 178.164 176.870 -0.040 0.000 1.105 244 L CA 0.772 55.594 54.840 -0.029 0.000 0.775 244 L CB -0.447 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 -0.632 118.945 119.600 -0.038 0.000 2.363 245 M HA 0.322 4.802 4.480 0.000 0.000 0.343 245 M C -0.146 176.137 176.300 -0.029 0.000 1.165 245 M CA -0.130 55.146 55.300 -0.039 0.000 1.046 245 M CB 1.871 34.452 32.600 -0.031 0.000 1.648 245 M HN -0.010 nan 8.290 nan 0.000 0.452 246 S N 1.140 116.822 115.700 -0.030 0.000 2.564 246 S HA 0.563 5.033 4.470 0.000 0.000 0.274 246 S C -1.329 173.259 174.600 -0.020 0.000 1.124 246 S CA -1.247 56.940 58.200 -0.022 0.000 0.869 246 S CB 1.551 64.738 63.200 -0.022 0.000 1.105 246 S HN 0.603 nan 8.310 nan 0.000 0.472 247 Q N 0.930 120.722 119.800 -0.014 0.000 2.402 247 Q HA 0.347 4.687 4.340 0.000 0.000 0.238 247 Q C -0.408 175.585 176.000 -0.012 0.000 1.126 247 Q CA -0.050 55.747 55.803 -0.011 0.000 0.904 247 Q CB 0.065 28.799 28.738 -0.006 0.000 1.357 247 Q HN 0.715 nan 8.270 nan 0.000 0.491 248 Q N 2.174 121.965 119.800 -0.015 0.000 2.534 248 Q HA 0.161 4.501 4.340 0.000 0.000 0.223 248 Q C -0.349 175.645 176.000 -0.010 0.000 1.239 248 Q CA 0.389 56.183 55.803 -0.015 0.000 0.936 248 Q CB -0.108 28.619 28.738 -0.020 0.000 1.457 248 Q HN 0.933 nan 8.270 nan 0.000 0.547 249 S N 1.790 117.485 115.700 -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 1.583 59.780 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 1.346 110.143 108.800 -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 -0.002 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 -0.448 118.249 118.700 -0.005 0.000 2.966 251 N HA 0.607 5.347 4.740 0.000 0.000 0.314 251 N C -1.047 174.456 175.510 -0.012 0.000 1.397 251 N CA -0.509 52.537 53.050 -0.007 0.000 0.776 251 N CB 1.951 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 0.862 120.765 119.914 -0.017 0.000 2.384 252 V HA 0.325 4.445 4.120 0.000 0.000 0.287 252 V C -0.071 175.992 176.094 -0.052 0.000 1.020 252 V CA -0.607 61.676 62.300 -0.028 0.000 0.850 252 V CB 1.074 32.885 31.823 -0.020 0.000 0.987 252 V HN 0.574 nan 8.190 nan 0.000 0.436 253 K N 5.505 125.872 120.400 -0.055 0.000 2.367 253 K HA 0.579 4.899 4.320 0.000 0.000 0.263 253 K C -1.069 175.479 176.600 -0.087 0.000 1.000 253 K CA -0.190 56.056 56.287 -0.069 0.000 0.891 253 K CB 0.795 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 4.286 124.775 120.570 -0.135 0.000 2.297 254 I HA 0.199 4.369 4.170 0.000 0.000 0.291 254 I C -0.367 175.681 176.117 -0.115 0.000 1.033 254 I CA -0.327 60.882 61.300 -0.151 0.000 1.253 254 I CB 1.644 39.477 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 1.404 176.078 174.700 -0.043 0.000 0.997 255 T CA -0.642 61.425 62.100 -0.054 0.000 0.949 255 T CB 1.379 70.223 68.868 -0.040 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 -0.039 0.000 2.427 256 V HA -0.072 4.048 4.120 0.000 0.000 0.248 256 V C 0.720 176.798 176.094 -0.027 0.000 1.051 256 V CA 0.973 63.257 62.300 -0.026 0.000 1.048 256 V CB -1.400 30.413 31.823 -0.016 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 -0.027 0.000 2.738 257 N HA -0.101 4.639 4.740 0.000 0.000 0.249 257 N C 0.737 176.227 175.510 -0.032 0.000 1.047 257 N CA 0.651 53.685 53.050 -0.028 0.000 0.707 257 N CB -1.589 36.882 38.487 -0.026 0.000 0.937 257 N HN 1.392 nan 8.380 nan 0.000 0.545 258 G N -0.985 107.798 108.800 -0.028 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 -0.127 174.750 174.900 -0.039 0.000 1.025 258 G CA 0.817 45.900 45.100 -0.029 0.000 0.769 258 G HN 0.585 nan 8.290 nan 0.000 0.507 259 Q N -0.968 118.808 119.800 -0.040 0.000 2.445 259 Q HA 0.668 5.008 4.340 0.000 0.000 0.281 259 Q C -0.547 175.442 176.000 -0.018 0.000 1.101 259 Q CA -0.720 55.052 55.803 -0.053 0.000 0.833 259 Q CB 1.611 30.296 28.738 -0.087 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 -0.008 0.000 2.753 260 T HA 0.405 4.755 4.350 0.000 0.000 0.297 260 T C -0.661 174.065 174.700 0.043 0.000 0.981 260 T CA -0.411 61.704 62.100 0.024 0.000 0.956 260 T CB 0.412 69.297 68.868 0.029 0.000 0.936 260 T HN 0.190 nan 8.240 nan 0.000 0.463 261 V N 4.334 124.288 119.914 0.067 0.000 2.459 261 V HA 0.482 4.602 4.120 0.000 0.000 0.295 261 V C 0.325 176.506 176.094 0.146 0.000 1.029 261 V CA -1.015 61.342 62.300 0.095 0.000 0.874 261 V CB 1.713 33.584 31.823 0.080 0.000 0.985 261 V HN 0.697 nan 8.190 nan 0.000 0.438 262 R N 4.094 124.662 120.500 0.113 0.000 2.229 262 R HA 0.515 4.855 4.340 0.000 0.000 0.328 262 R C -1.370 175.025 176.300 0.159 0.000 1.009 262 R CA -0.431 55.721 56.100 0.087 0.000 0.864 262 R CB 0.863 31.180 30.300 0.028 0.000 1.085 262 R HN 0.797 nan 8.270 nan 0.000 0.453 263 Y N 0.743 121.069 120.300 0.043 0.000 2.499 263 Y HA 0.616 5.166 4.550 0.000 0.000 0.347 263 Y C -1.375 174.564 175.900 0.066 0.000 0.987 263 Y CA -1.178 56.955 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 3.590 124.095 120.400 0.176 0.000 2.565 264 K HA 0.635 4.955 4.320 0.000 0.000 0.249 264 K C -1.929 174.762 176.600 0.152 0.000 0.958 264 K CA -0.478 55.860 56.287 0.085 0.000 0.806 264 K CB 1.931 34.449 32.500 0.030 0.000 1.194 264 K HN 0.880 nan 8.250 nan 0.000 0.434 265 c N 1.598 120.276 118.600 0.129 0.000 2.507 265 c HA 0.315 4.885 4.570 0.000 0.000 0.319 265 c C 0.655 174.784 174.090 0.065 0.000 1.208 265 c CA -0.927 55.469 56.329 0.112 0.000 1.619 265 c CB 0.970 43.560 42.510 0.133 0.000 2.230 265 c HN 0.810 nan 8.230 nan 0.000 0.492 266 N N 1.200 119.931 118.700 0.051 0.000 3.111 266 N HA 0.266 5.006 4.740 0.000 0.000 0.302 266 N C -0.718 174.810 175.510 0.030 0.000 1.317 266 N CA 0.218 53.288 53.050 0.032 0.000 1.151 266 N CB -0.362 38.141 38.487 0.026 0.000 1.456 266 N HN 0.677 nan 8.380 nan 0.000 0.547 267 c N -1.794 116.827 118.600 0.036 0.000 3.318 267 c HA 0.830 5.400 4.570 0.000 0.000 0.329 267 c C 1.036 175.144 174.090 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 -0.500 108.317 108.800 0.027 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 0.514 175.433 174.900 0.032 0.000 1.237 268 G CA 0.696 45.811 45.100 0.024 0.000 0.978 268 G HN 1.969 nan 8.290 nan 0.000 0.498 269 G N -0.541 108.275 108.800 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 0.635 175.560 174.900 0.041 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 0.061 0.000 4.183 270 S HA 0.192 4.662 4.470 0.000 0.000 0.195 270 S C 1.576 176.265 174.600 0.149 0.000 1.421 270 S CA 0.421 58.673 58.200 0.085 0.000 0.920 270 S CB -0.516 62.746 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 0.091 0.000 2.398 271 N HA 0.006 4.746 4.740 0.000 0.000 0.188 271 N C 0.129 175.624 175.510 -0.024 0.000 1.122 271 N CA 0.039 53.157 53.050 0.114 0.000 0.866 271 N CB 0.588 39.116 38.487 0.068 0.000 0.970 271 N HN 0.557 nan 8.380 nan 0.000 0.462 272 E N -0.510 119.574 120.200 -0.192 0.000 2.314 272 E HA 0.595 4.945 4.350 0.000 0.000 0.272 272 E C -1.320 174.951 176.600 -0.548 0.000 0.884 272 E CA -0.843 55.312 56.400 -0.409 0.000 0.753 272 E CB 2.314 31.898 29.700 -0.193 0.000 1.213 272 E HN 0.266 nan 8.360 nan 0.000 0.432 273 G N 1.778 110.151 108.800 -0.711 0.000 2.376 273 G HA2 0.251 4.211 3.960 0.000 0.000 0.302 273 G HA3 0.251 4.211 3.960 0.000 0.000 0.302 273 G C -2.121 172.627 174.900 -0.253 0.000 1.586 273 G CA -0.942 43.915 45.100 -0.405 0.000 0.907 273 G HN 0.414 nan 8.290 nan 0.000 0.655 274 L N 1.910 123.100 121.223 -0.054 0.000 2.353 274 L HA 0.680 5.020 4.340 0.000 0.000 0.269 274 L C 0.671 177.591 176.870 0.083 0.000 1.085 274 L CA -0.267 54.589 54.840 0.025 0.000 0.938 274 L CB 0.865 42.938 42.059 0.023 0.000 1.312 274 L HN 0.612 nan 8.230 nan 0.000 0.429 275 T N 1.169 115.820 114.554 0.161 0.000 2.882 275 T HA 0.209 4.559 4.350 0.000 0.000 0.287 275 T C 0.831 175.582 174.700 0.086 0.000 0.992 275 T CA 0.091 62.281 62.100 0.151 0.000 1.076 275 T CB 1.385 70.391 68.868 0.230 0.000 0.961 275 T HN 0.624 nan 8.240 nan 0.000 0.490 276 T N 2.435 117.023 114.554 0.056 0.000 3.023 276 T HA 0.266 4.616 4.350 0.000 0.000 0.253 276 T C 0.564 175.274 174.700 0.017 0.000 1.038 276 T CA 0.400 62.518 62.100 0.031 0.000 0.962 276 T CB -0.114 68.769 68.868 0.024 0.000 1.018 276 T HN 0.834 nan 8.240 nan 0.000 0.521 277 T N -0.727 113.839 114.554 0.019 0.000 2.916 277 T HA 0.615 4.965 4.350 0.000 0.000 0.292 277 T C -1.026 173.664 174.700 -0.016 0.000 1.064 277 T CA -0.911 61.190 62.100 0.002 0.000 1.011 277 T CB 1.428 70.300 68.868 0.005 0.000 1.152 277 T HN -0.158 nan 8.240 nan 0.000 0.510 278 D N 1.590 121.971 120.400 -0.032 0.000 2.443 278 D HA 0.336 4.976 4.640 0.000 0.000 0.239 278 D C -0.036 176.217 176.300 -0.080 0.000 1.136 278 D CA 0.316 54.280 54.000 -0.059 0.000 0.879 278 D CB 0.503 41.274 40.800 -0.049 0.000 1.195 278 D HN 0.300 nan 8.370 nan 0.000 0.443 279 K N 0.733 121.046 120.400 -0.146 0.000 2.426 279 K HA 0.610 4.930 4.320 0.000 0.000 0.251 279 K C -1.215 175.280 176.600 -0.176 0.000 0.941 279 K CA -0.955 55.222 56.287 -0.183 0.000 0.808 279 K CB 2.845 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 3.843 123.688 119.914 -0.115 0.000 2.588 280 V HA 0.484 4.604 4.120 0.000 0.000 0.304 280 V C -1.256 174.805 176.094 -0.055 0.000 1.042 280 V CA -0.874 61.377 62.300 -0.081 0.000 0.877 280 V CB 1.472 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 0.017 0.000 1.312 281 I HN 0.564 nan 8.210 nan 0.000 0.470 282 N N 5.683 124.385 118.700 0.003 0.000 2.482 282 N HA 0.196 4.936 4.740 0.000 0.000 0.260 282 N C 0.572 176.087 175.510 0.009 0.000 1.236 282 N CA 0.084 53.136 53.050 0.003 0.000 0.938 282 N CB 0.255 38.744 38.487 0.003 0.000 1.128 282 N HN 0.384 nan 8.380 nan 0.000 0.448 283 N N -1.480 117.224 118.700 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 0.512 53.567 53.050 0.008 0.000 0.750 283 N CB -1.677 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 0.570 119.177 118.600 0.012 0.000 2.561 284 c HA 0.554 5.124 4.570 0.000 0.000 0.319 284 c C 0.431 174.528 174.090 0.013 0.000 1.198 284 c CA -0.922 55.417 56.329 0.017 0.000 1.665 284 c CB 1.482 44.007 42.510 0.024 0.000 2.258 284 c HN 0.275 nan 8.230 nan 0.000 0.493 285 K N 2.749 123.159 120.400 0.016 0.000 2.123 285 K HA 0.381 4.701 4.320 0.000 0.000 0.259 285 K C 0.692 177.301 176.600 0.016 0.000 0.960 285 K CA -0.438 55.857 56.287 0.013 0.000 0.872 285 K CB 1.672 34.180 32.500 0.013 0.000 1.079 285 K HN 0.558 nan 8.250 nan 0.000 0.440 286 V N 3.117 123.038 119.914 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 64.676 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 2.128 178.450 176.300 0.037 0.000 0.963 287 D CA 0.715 54.732 54.000 0.028 0.000 0.864 287 D CB -0.072 40.742 40.800 0.022 0.000 0.936 287 D HN 0.530 nan 8.370 nan 0.000 0.505 288 Q N -0.521 119.301 119.800 0.037 0.000 2.451 288 Q HA 0.087 4.427 4.340 0.000 0.000 0.206 288 Q C -0.179 175.859 176.000 0.063 0.000 0.947 288 Q CA 0.216 56.045 55.803 0.043 0.000 0.937 288 Q CB 0.392 29.151 28.738 0.035 0.000 1.025 288 Q HN 0.295 nan 8.270 nan 0.000 0.511 289 c N 0.216 118.859 118.600 0.072 0.000 2.454 289 c HA 0.449 5.019 4.570 0.000 0.000 0.336 289 c C -0.131 174.042 174.090 0.137 0.000 1.189 289 c CA -0.904 55.487 56.329 0.104 0.000 1.877 289 c CB 1.270 43.830 42.510 0.083 0.000 2.348 289 c HN 0.357 nan 8.230 nan 0.000 0.508 290 H N 0.817 119.923 119.070 0.060 0.000 2.609 290 H HA 0.666 5.222 4.556 0.000 0.000 0.344 290 H C -1.079 174.295 175.328 0.077 0.000 1.040 290 H CA 0.007 56.085 56.048 0.050 0.000 1.216 290 H CB 1.676 31.457 29.762 0.033 0.000 1.529 290 H HN 0.877 nan 8.280 nan 0.000 0.519 291 A N 3.454 126.081 122.820 -0.322 0.000 2.414 291 A HA 0.813 5.133 4.320 0.000 0.000 0.306 291 A C -1.342 176.091 177.584 -0.251 0.000 1.054 291 A CA -0.076 51.871 52.037 -0.149 0.000 0.724 291 A CB 1.460 20.428 19.000 -0.054 0.000 1.267 291 A HN 0.812 nan 8.150 nan 0.000 0.418 292 A N 1.261 124.035 122.820 -0.078 0.000 2.520 292 A HA 0.649 4.969 4.320 0.000 0.000 0.298 292 A C -1.042 176.572 177.584 0.051 0.000 1.051 292 A CA -0.423 51.592 52.037 -0.036 0.000 0.690 292 A CB 1.186 20.181 19.000 -0.008 0.000 1.281 292 A HN 1.295 nan 8.150 nan 0.000 0.402 293 V N 2.544 122.527 119.914 0.116 0.000 2.461 293 V HA 0.562 4.682 4.120 0.000 0.000 0.275 293 V C 0.996 177.228 176.094 0.230 0.000 1.047 293 V CA 0.598 63.044 62.300 0.244 0.000 0.955 293 V CB 0.912 33.099 31.823 0.607 0.000 0.988 293 V HN 1.173 nan 8.190 nan 0.000 0.471 294 T N 1.506 116.145 114.554 0.142 0.000 2.841 294 T HA 0.643 4.993 4.350 0.000 0.000 0.276 294 T C -0.234 174.528 174.700 0.104 0.000 1.003 294 T CA -0.528 61.623 62.100 0.085 0.000 0.995 294 T CB 1.886 70.743 68.868 -0.018 0.000 1.260 294 T HN 0.742 nan 8.240 nan 0.000 0.581 295 N N -1.891 116.850 118.700 0.068 0.000 2.704 295 N HA 0.053 4.793 4.740 0.000 0.000 0.226 295 N C -0.949 174.636 175.510 0.125 0.000 1.368 295 N CA -0.549 52.555 53.050 0.091 0.000 1.385 295 N CB -1.923 36.631 38.487 0.110 0.000 1.500 295 N HN 0.858 nan 8.380 nan 0.000 0.580 296 H N 2.756 121.852 119.070 0.044 0.000 4.158 296 H HA -0.074 4.482 4.556 0.000 0.000 0.186 296 H C -0.438 174.902 175.328 0.020 0.000 0.890 296 H CA 0.808 56.876 56.048 0.034 0.000 1.373 296 H CB -0.141 29.634 29.762 0.023 0.000 1.595 296 H HN 0.330 nan 8.280 nan 0.000 0.739 297 K N 2.405 122.902 120.400 0.162 0.000 2.265 297 K HA 0.172 4.492 4.320 0.000 0.000 0.320 297 K C -1.353 175.282 176.600 0.060 0.000 1.661 297 K CA -0.868 55.457 56.287 0.063 0.000 0.952 297 K CB 0.418 32.940 32.500 0.036 0.000 1.415 297 K HN 0.109 nan 8.250 nan 0.000 0.449 298 K N 1.312 121.756 120.400 0.072 0.000 2.726 298 K HA 0.060 4.380 4.320 0.000 0.000 0.301 298 K C -1.487 175.247 176.600 0.223 0.000 1.202 298 K CA -0.400 55.951 56.287 0.106 0.000 1.074 298 K CB 0.164 32.735 32.500 0.118 0.000 1.395 298 K HN 0.281 nan 8.250 nan 0.000 0.428 299 W N 2.344 123.672 121.300 0.046 0.000 2.150 299 W HA 0.434 5.094 4.660 0.000 0.000 0.341 299 W C 0.602 177.133 176.519 0.021 0.000 1.276 299 W CA 0.066 57.428 57.345 0.028 0.000 1.238 299 W CB 0.683 30.149 29.460 0.010 0.000 1.128 299 W HN 0.541 nan 8.180 nan 0.000 0.581 300 Q N 1.751 121.625 119.800 0.124 0.000 2.377 300 Q HA 0.145 4.485 4.340 0.000 0.000 0.279 300 Q C -1.247 174.571 176.000 -0.304 0.000 1.049 300 Q CA -0.962 54.801 55.803 -0.067 0.000 0.825 300 Q CB 1.967 30.607 28.738 -0.164 0.000 1.401 300 Q HN 0.326 nan 8.270 nan 0.000 0.404 301 Y N 2.701 122.765 120.300 -0.392 0.000 2.712 301 Y HA -0.014 4.536 4.550 0.000 0.000 0.333 301 Y C 0.191 175.730 175.900 -0.600 0.000 1.225 301 Y CA 0.501 58.342 58.100 -0.431 0.000 1.499 301 Y CB 0.516 38.770 38.460 -0.344 0.000 1.288 301 Y HN 0.666 nan 8.280 nan 0.000 0.575 302 N N 4.466 122.382 118.700 -1.307 0.000 2.670 302 N HA -0.069 4.671 4.740 0.000 0.000 0.296 302 N C -0.978 173.846 175.510 -1.145 0.000 1.216 302 N CA 0.333 52.688 53.050 -1.159 0.000 1.123 302 N CB -0.490 37.582 38.487 -0.692 0.000 1.459 302 N HN 0.547 nan 8.380 nan 0.000 0.509 303 S N 2.600 117.833 115.700 -0.779 0.000 2.499 303 S HA 0.326 4.796 4.470 0.000 0.000 0.275 303 S C -1.374 173.165 174.600 -0.101 0.000 1.257 303 S CA -1.371 56.639 58.200 -0.317 0.000 1.050 303 S CB 0.883 64.049 63.200 -0.056 0.000 0.937 303 S HN 0.400 nan 8.310 nan 0.000 0.490 304 P HA 0.074 nan 4.420 nan 0.000 0.242 304 P C 0.642 177.987 177.300 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 -1.405 119.890 121.223 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 0.252 42.460 42.059 0.249 0.000 1.103 305 L HN -0.268 nan 8.230 nan 0.000 0.468 306 V N 0.393 120.366 119.914 0.097 0.000 2.656 306 V HA 0.415 4.535 4.120 0.000 0.000 0.307 306 V C -2.099 174.016 176.094 0.035 0.000 1.051 306 V CA -1.523 60.818 62.300 0.069 0.000 0.893 306 V CB 2.002 33.832 31.823 0.010 0.000 0.999 306 V HN -0.035 nan 8.190 nan 0.000 0.426 307 P HA 0.280 nan 4.420 nan 0.000 0.274 307 P C -0.482 176.795 177.300 -0.038 0.000 1.237 307 P CA -0.583 62.513 63.100 -0.006 0.000 0.793 307 P CB 1.014 32.709 31.700 -0.007 0.000 0.977 308 R N 1.655 122.106 120.500 -0.083 0.000 2.641 308 R HA 0.098 4.438 4.340 0.000 0.000 0.269 308 R C 0.691 176.898 176.300 -0.154 0.000 1.074 308 R CA -0.447 55.540 56.100 -0.188 0.000 1.133 308 R CB 0.202 30.397 30.300 -0.175 0.000 1.029 308 R HN 0.493 nan 8.270 nan 0.000 0.488 309 N N 1.856 120.437 118.700 -0.198 0.000 2.452 309 N HA -0.033 4.707 4.740 0.000 0.000 0.266 309 N C 0.368 175.835 175.510 -0.072 0.000 1.175 309 N CA 0.330 53.323 53.050 -0.093 0.000 0.945 309 N CB 1.442 39.910 38.487 -0.032 0.000 1.063 309 N HN 0.675 nan 8.380 nan 0.000 0.472 310 A N 4.177 126.966 122.820 -0.052 0.000 1.933 310 A HA -0.170 4.150 4.320 0.000 0.000 0.218 310 A C 1.957 179.525 177.584 -0.026 0.000 1.175 310 A CA 1.415 53.425 52.037 -0.045 0.000 0.628 310 A CB -0.381 18.591 19.000 -0.047 0.000 0.814 310 A HN 0.878 nan 8.150 nan 0.000 0.444 311 E N -0.249 119.952 120.200 0.001 0.000 2.017 311 E HA -0.094 4.256 4.350 0.000 0.000 0.193 311 E C 0.425 177.032 176.600 0.011 0.000 0.997 311 E CA 0.892 57.305 56.400 0.022 0.000 0.804 311 E CB -0.347 29.400 29.700 0.079 0.000 0.757 311 E HN 0.664 nan 8.360 nan 0.000 0.448 312 L N -0.936 120.297 121.223 0.017 0.000 2.417 312 L HA 0.441 4.781 4.340 0.000 0.000 0.268 312 L C 0.908 177.760 176.870 -0.030 0.000 1.158 312 L CA -0.211 54.626 54.840 -0.005 0.000 0.819 312 L CB 0.918 42.980 42.059 0.004 0.000 1.112 312 L HN -0.012 nan 8.230 nan 0.000 0.458 313 G N 0.511 109.294 108.800 -0.028 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 0.227 175.097 174.900 -0.050 0.000 1.864 313 G CA 0.076 45.154 45.100 -0.037 0.000 0.992 313 G HN 0.788 nan 8.290 nan 0.000 0.458 314 D N 0.891 121.268 120.400 -0.038 0.000 2.538 314 D HA 0.119 4.759 4.640 0.000 0.000 0.234 314 D C 0.372 176.657 176.300 -0.025 0.000 1.191 314 D CA -0.044 53.932 54.000 -0.039 0.000 0.828 314 D CB -0.022 40.760 40.800 -0.030 0.000 0.981 314 D HN 0.131 nan 8.370 nan 0.000 0.490 315 R N 1.513 122.001 120.500 -0.019 0.000 2.421 315 R HA 0.144 4.484 4.340 0.000 0.000 0.305 315 R C 0.510 176.828 176.300 0.030 0.000 1.039 315 R CA 0.405 56.513 56.100 0.015 0.000 1.003 315 R CB 0.565 30.884 30.300 0.032 0.000 0.959 315 R HN 0.114 nan 8.270 nan 0.000 0.427 316 K N 0.281 120.696 120.400 0.025 0.000 2.551 316 K HA 0.586 4.906 4.320 0.000 0.000 0.269 316 K C -0.841 175.706 176.600 -0.088 0.000 0.949 316 K CA -1.102 55.165 56.287 -0.033 0.000 0.849 316 K CB 1.916 34.382 32.500 -0.057 0.000 1.411 316 K HN 0.521 nan 8.250 nan 0.000 0.432 317 G N 0.858 109.458 108.800 -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 -1.540 173.055 174.900 -0.508 0.000 1.279 317 G CA -1.056 43.767 45.100 -0.462 0.000 1.019 317 G HN 0.758 nan 8.290 nan 0.000 0.497 318 K N -1.282 118.874 120.400 -0.407 0.000 2.498 318 K HA 0.679 4.999 4.320 0.000 0.000 0.254 318 K C -1.201 175.247 176.600 -0.254 0.000 0.933 318 K CA -0.850 55.258 56.287 -0.298 0.000 0.806 318 K CB 2.359 34.744 32.500 -0.192 0.000 1.301 318 K HN 0.729 nan 8.250 nan 0.000 0.432 319 I N -1.798 118.649 120.570 -0.205 0.000 2.647 319 I HA 0.458 4.628 4.170 0.000 0.000 0.295 319 I C -0.599 175.452 176.117 -0.111 0.000 1.078 319 I CA -1.074 60.142 61.300 -0.140 0.000 1.048 319 I CB 1.856 39.816 38.000 -0.068 0.000 1.239 319 I HN 0.560 nan 8.210 nan 0.000 0.421 320 H N 5.101 124.155 119.070 -0.028 0.000 2.707 320 H HA 0.515 5.071 4.556 0.000 0.000 0.359 320 H C -0.261 175.027 175.328 -0.065 0.000 1.113 320 H CA 0.202 56.223 56.048 -0.044 0.000 1.422 320 H CB 1.528 31.268 29.762 -0.037 0.000 1.443 320 H HN 0.709 nan 8.280 nan 0.000 0.591 321 I N 0.673 121.258 120.570 0.024 0.000 2.740 321 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 1.044 321 I CA -2.474 58.728 61.300 -0.163 0.000 1.064 321 I CB 2.533 40.300 38.000 -0.389 0.000 1.249 321 I HN 0.267 nan 8.210 nan 0.000 0.433 322 P HA 0.297 nan 4.420 nan 0.000 0.277 322 P C -0.725 176.227 177.300 -0.579 0.000 1.271 322 P CA 0.034 62.763 63.100 -0.620 0.000 0.795 322 P CB 0.207 31.295 31.700 -1.019 0.000 1.101 323 F N -3.908 115.999 119.950 -0.070 0.000 2.905 323 F HA -0.140 4.387 4.527 0.000 0.000 0.291 323 F C -1.886 173.928 175.800 0.022 0.000 1.002 323 F CA -0.508 57.480 58.000 -0.020 0.000 0.978 323 F CB -3.125 35.865 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 0.127 177.531 177.300 0.173 0.000 1.237 324 P CA -0.475 62.693 63.100 0.113 0.000 0.793 324 P CB 1.480 33.190 31.700 0.017 0.000 0.977 325 L N 1.713 123.023 121.223 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 0.354 55.156 54.840 -0.063 0.000 0.855 325 L CB -0.335 41.645 42.059 -0.132 0.000 1.129 325 L HN 0.552 nan 8.230 nan 0.000 0.463 326 A N 3.710 126.477 122.820 -0.088 0.000 2.539 326 A HA 0.562 4.882 4.320 0.000 0.000 0.296 326 A C -1.104 176.442 177.584 -0.064 0.000 1.073 326 A CA -0.752 51.254 52.037 -0.053 0.000 0.700 326 A CB 1.005 19.991 19.000 -0.023 0.000 1.296 326 A HN 0.849 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 1.324 39.794 38.487 -0.028 0.000 1.067 327 N HN 0.818 nan 8.380 nan 0.000 0.474 328 V N -0.682 119.215 119.914 -0.028 0.000 3.204 328 V HA 0.694 4.814 4.120 0.000 0.000 0.308 328 V C -0.119 175.968 176.094 -0.012 0.000 1.324 328 V CA -0.848 61.442 62.300 -0.017 0.000 1.042 328 V CB 1.466 33.280 31.823 -0.015 0.000 1.167 328 V HN 0.621 nan 8.190 nan 0.000 0.478 329 T N 0.078 114.628 114.554 -0.006 0.000 2.841 329 T HA 0.619 4.969 4.350 0.000 0.000 0.283 329 T C -0.892 173.810 174.700 0.004 0.000 1.000 329 T CA -0.089 62.009 62.100 -0.003 0.000 0.977 329 T CB 0.934 69.800 68.868 -0.004 0.000 0.979 329 T HN 0.947 nan 8.240 nan 0.000 0.446 330 c N 3.938 122.544 118.600 0.010 0.000 2.435 330 c HA 0.652 5.222 4.570 0.000 0.000 0.333 330 c C 0.933 175.034 174.090 0.017 0.000 1.202 330 c CA -1.035 55.312 56.329 0.030 0.000 1.830 330 c CB 1.231 43.771 42.510 0.050 0.000 2.326 330 c HN 0.911 nan 8.230 nan 0.000 0.507 331 R N 0.982 121.487 120.500 0.009 0.000 3.239 331 R HA 0.056 4.396 4.340 0.000 0.000 0.273 331 R C 0.038 176.284 176.300 -0.090 0.000 0.878 331 R CA 0.721 56.778 56.100 -0.072 0.000 1.163 331 R CB -0.516 29.689 30.300 -0.159 0.000 1.071 331 R HN 0.672 nan 8.270 nan 0.000 0.462 332 V N -2.084 117.728 119.914 -0.170 0.000 3.153 332 V HA 0.612 4.732 4.120 0.000 0.000 0.306 332 V C -2.443 173.556 176.094 -0.158 0.000 1.550 332 V CA -1.003 61.215 62.300 -0.136 0.000 1.027 332 V CB 2.370 34.129 31.823 -0.106 0.000 1.071 332 V HN 0.843 nan 8.190 nan 0.000 0.475 333 P HA 0.769 nan 4.420 nan 0.000 0.322 333 P C -1.815 175.456 177.300 -0.048 0.000 0.986 333 P CA -0.437 62.612 63.100 -0.084 0.000 0.925 333 P CB 2.970 34.630 31.700 -0.066 0.000 1.302 334 K N -1.980 118.405 120.400 -0.025 0.000 2.491 334 K HA 0.900 5.220 4.320 0.000 0.000 0.275 334 K C -1.492 175.123 176.600 0.025 0.000 0.982 334 K CA -0.212 56.076 56.287 0.001 0.000 0.794 334 K CB 1.055 33.560 32.500 0.009 0.000 1.488 334 K HN 0.707 nan 8.250 nan 0.000 0.360 335 A N -0.370 122.472 122.820 0.037 0.000 2.588 335 A HA 0.860 5.180 4.320 0.000 0.000 0.309 335 A C -1.440 176.197 177.584 0.089 0.000 1.173 335 A CA 0.149 52.212 52.037 0.043 0.000 0.631 335 A CB 1.221 20.213 19.000 -0.012 0.000 1.364 335 A HN 0.687 nan 8.150 nan 0.000 0.526 336 R N -1.099 119.487 120.500 0.143 0.000 3.015 336 R HA 0.670 5.010 4.340 0.000 0.000 0.258 336 R C -2.094 174.415 176.300 0.348 0.000 1.172 336 R CA -0.625 55.605 56.100 0.215 0.000 1.003 336 R CB 0.982 31.394 30.300 0.186 0.000 1.326 336 R HN 0.626 nan 8.270 nan 0.000 0.449 337 N N 1.027 119.889 118.700 0.269 0.000 2.454 337 N HA 0.380 5.120 4.740 0.000 0.000 0.291 337 N C -2.721 172.834 175.510 0.074 0.000 1.079 337 N CA -1.143 52.042 53.050 0.225 0.000 0.893 337 N CB 2.046 40.612 38.487 0.132 0.000 1.512 337 N HN 0.522 nan 8.380 nan 0.000 0.497 338 P HA 0.170 nan 4.420 nan 0.000 0.272 338 P C -0.415 176.810 177.300 -0.126 0.000 1.240 338 P CA -0.096 62.921 63.100 -0.138 0.000 0.791 338 P CB 0.443 31.914 31.700 -0.382 0.000 0.978 339 T N 0.764 115.272 114.554 -0.077 0.000 2.769 339 T HA 0.188 4.538 4.350 0.000 0.000 0.293 339 T C 0.113 174.707 174.700 -0.176 0.000 0.931 339 T CA -0.120 61.923 62.100 -0.096 0.000 1.139 339 T CB 0.138 68.986 68.868 -0.033 0.000 0.881 339 T HN 0.236 nan 8.240 nan 0.000 0.532 340 V N 5.711 125.485 119.914 -0.234 0.000 2.398 340 V HA 0.687 4.807 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 -0.395 61.690 62.300 -0.359 0.000 0.868 340 V CB 1.511 33.137 31.823 -0.327 0.000 0.982 340 V HN 1.093 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 1.538 70.254 68.868 -0.253 0.000 1.068 341 T HN 0.490 nan 8.240 nan 0.000 0.481 342 Y N -0.323 119.926 120.300 -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 1.166 nan 8.280 nan 0.000 0.478 343 G N 0.480 109.350 108.800 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 -1.922 172.993 174.900 0.024 0.000 1.416 343 G CA -1.270 43.855 45.100 0.041 0.000 0.829 343 G HN 0.468 nan 8.290 nan 0.000 0.480 344 K N 1.298 121.704 120.400 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 56.511 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 2.675 121.371 118.700 -0.007 0.000 2.725 345 N HA -0.253 4.487 4.740 0.000 0.000 0.249 345 N C -0.930 174.561 175.510 -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 0.027 119.805 119.800 -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 -0.563 55.203 55.803 -0.062 0.000 0.817 346 Q CB 2.632 31.339 28.738 -0.051 0.000 1.326 346 Q HN 0.062 nan 8.270 nan 0.000 0.423 347 V N 5.476 125.301 119.914 -0.149 0.000 2.487 347 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 33.170 31.823 -0.497 0.000 0.991 347 V HN 0.727 nan 8.190 nan 0.000 0.427 348 I N 7.492 127.918 120.570 -0.239 0.000 2.382 348 I HA 0.524 4.694 4.170 0.000 0.000 0.286 348 I C -0.064 175.892 176.117 -0.268 0.000 1.002 348 I CA -0.036 61.126 61.300 -0.230 0.000 1.135 348 I CB 1.749 39.644 38.000 -0.175 0.000 1.288 348 I HN 0.451 nan 8.210 nan 0.000 0.448 349 M N 6.754 126.194 119.600 -0.268 0.000 2.311 349 M HA 0.497 4.977 4.480 0.000 0.000 0.325 349 M C -0.943 175.194 176.300 -0.271 0.000 1.061 349 M CA -0.512 54.617 55.300 -0.284 0.000 0.957 349 M CB 1.969 34.374 32.600 -0.324 0.000 1.646 349 M HN 0.358 nan 8.290 nan 0.000 0.434 350 L N 5.256 126.341 121.223 -0.229 0.000 2.288 350 L HA 0.426 4.766 4.340 0.000 0.000 0.283 350 L C -0.864 175.832 176.870 -0.289 0.000 1.072 350 L CA -0.337 54.368 54.840 -0.224 0.000 0.862 350 L CB 0.178 42.213 42.059 -0.040 0.000 1.245 350 L HN 0.580 nan 8.230 nan 0.000 0.432 351 L N 3.866 124.822 121.223 -0.446 0.000 2.319 351 L HA 0.223 4.563 4.340 0.000 0.000 0.280 351 L C -0.769 175.869 176.870 -0.386 0.000 1.099 351 L CA -0.145 54.407 54.840 -0.481 0.000 0.828 351 L CB 0.214 41.880 42.059 -0.656 0.000 1.150 351 L HN 0.427 nan 8.230 nan 0.000 0.442 352 Y N 3.773 124.060 120.300 -0.022 0.000 2.837 352 Y HA 0.296 4.846 4.550 0.000 0.000 0.356 352 Y C -1.981 173.968 175.900 0.082 0.000 1.035 352 Y CA -2.225 55.887 58.100 0.020 0.000 1.165 352 Y CB 0.434 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 0.159 nan 4.420 nan 0.000 0.279 353 P C -0.103 177.123 177.300 -0.123 0.000 1.239 353 P CA -0.181 62.962 63.100 0.072 0.000 0.789 353 P CB 1.803 33.568 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 0.721 177.003 176.300 -0.030 0.000 1.015 354 D CA 0.947 54.882 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 -2.364 116.718 119.070 0.021 0.000 2.967 355 H HA 0.303 4.859 4.556 0.000 0.000 0.318 355 H C -3.182 172.182 175.328 0.060 0.000 1.375 355 H CA -1.846 54.223 56.048 0.034 0.000 1.132 355 H CB 0.112 29.889 29.762 0.026 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 0.409 0.000 1.185 356 P CA 0.604 63.870 63.100 0.277 0.000 0.763 356 P CB 0.250 32.041 31.700 0.151 0.000 0.776 357 T N 4.329 119.031 114.554 0.246 0.000 2.840 357 T HA 0.339 4.689 4.350 0.000 0.000 0.287 357 T C -0.358 174.175 174.700 -0.278 0.000 0.991 357 T CA -0.558 61.454 62.100 -0.147 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 4.467 125.265 121.223 -0.708 0.000 2.361 358 L HA 0.555 4.895 4.340 0.000 0.000 0.278 358 L C -0.745 175.891 176.870 -0.390 0.000 1.113 358 L CA -0.422 53.824 54.840 -0.990 0.000 0.849 358 L CB 0.280 41.417 42.059 -1.536 0.000 1.155 358 L HN 0.590 nan 8.230 nan 0.000 0.452 359 L N 5.814 126.960 121.223 -0.128 0.000 2.296 359 L HA 0.724 5.064 4.340 0.000 0.000 0.286 359 L C -0.406 176.479 176.870 0.025 0.000 1.023 359 L CA 0.253 55.190 54.840 0.162 0.000 0.812 359 L CB 1.467 43.743 42.059 0.361 0.000 1.223 359 L HN 0.805 nan 8.230 nan 0.000 0.421 360 S N 3.705 119.441 115.700 0.061 0.000 2.548 360 S HA 0.857 5.327 4.470 0.000 0.000 0.286 360 S C -1.077 173.584 174.600 0.101 0.000 1.098 360 S CA -0.606 57.553 58.200 -0.069 0.000 0.930 360 S CB 1.578 64.788 63.200 0.018 0.000 1.070 360 S HN 0.697 nan 8.310 nan 0.000 0.480 361 Y N -0.868 119.352 120.300 -0.133 0.000 2.581 361 Y HA 0.866 5.416 4.550 0.000 0.000 0.337 361 Y C -0.866 175.017 175.900 -0.028 0.000 1.108 361 Y CA -1.338 56.736 58.100 -0.043 0.000 1.033 361 Y CB 1.235 39.675 38.460 -0.034 0.000 1.318 361 Y HN 1.077 nan 8.280 nan 0.000 0.459 362 R N 0.804 121.415 120.500 0.185 0.000 2.643 362 R HA 0.535 4.875 4.340 0.000 0.000 0.269 362 R C -1.828 174.533 176.300 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 0.155 0.000 1.238 362 R HN 0.604 nan 8.270 nan 0.000 0.459 363 N N 2.229 120.976 118.700 0.079 0.000 2.530 363 N HA 0.158 4.898 4.740 0.000 0.000 0.273 363 N C 0.047 175.576 175.510 0.032 0.000 1.173 363 N CA -0.052 53.025 53.050 0.044 0.000 0.967 363 N CB 0.942 39.457 38.487 0.047 0.000 1.109 363 N HN 0.648 nan 8.380 nan 0.000 0.453 364 M N 0.999 120.605 119.600 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 -0.250 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 -0.277 108.555 108.800 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 0.221 175.147 174.900 0.043 0.000 1.351 365 G CA -0.295 44.837 45.100 0.054 0.000 1.039 365 G HN 0.298 nan 8.290 nan 0.000 0.563 366 E N -0.818 119.405 120.200 0.038 0.000 2.110 366 E HA -0.094 4.256 4.350 0.000 0.000 0.193 366 E C 0.604 177.222 176.600 0.030 0.000 0.988 366 E CA 0.714 57.132 56.400 0.031 0.000 0.804 366 E CB 0.121 29.838 29.700 0.028 0.000 0.745 366 E HN 0.426 nan 8.360 nan 0.000 0.458 367 E N 0.622 120.841 120.200 0.032 0.000 2.103 367 E HA 0.090 4.440 4.350 0.000 0.000 0.254 367 E C -1.947 174.677 176.600 0.040 0.000 0.940 367 E CA -2.038 54.382 56.400 0.033 0.000 0.771 367 E CB 1.054 30.772 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 0.599 63.733 63.100 0.058 0.000 0.828 368 P CB 0.003 31.740 31.700 0.061 0.000 0.788 369 N N -1.155 117.579 118.700 0.057 0.000 2.667 369 N HA -0.253 4.487 4.740 0.000 0.000 0.263 369 N C -0.820 174.695 175.510 0.008 0.000 1.038 369 N CA 0.158 53.231 53.050 0.039 0.000 0.749 369 N CB -2.326 36.180 38.487 0.032 0.000 0.892 369 N HN 0.237 nan 8.380 nan 0.000 0.546 370 Y N 1.428 121.679 120.300 -0.081 0.000 2.632 370 Y HA 0.227 4.777 4.550 0.000 0.000 0.329 370 Y C 0.151 175.916 175.900 -0.225 0.000 1.174 370 Y CA 0.446 58.459 58.100 -0.145 0.000 1.469 370 Y CB 0.473 38.871 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 -1.177 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 -0.985 0.000 1.332 371 Q HN 0.877 nan 8.270 nan 0.000 0.435 372 E N -0.177 119.578 120.200 -0.743 0.000 2.356 372 E HA 0.675 5.025 4.350 0.000 0.000 0.275 372 E C -1.266 175.215 176.600 -0.199 0.000 0.904 372 E CA -0.903 55.225 56.400 -0.454 0.000 0.757 372 E CB 2.364 31.878 29.700 -0.309 0.000 1.232 372 E HN 0.511 nan 8.360 nan 0.000 0.442 373 E N 1.540 121.660 120.200 -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 2.549 123.888 121.300 0.066 0.000 2.358 374 W HA 0.379 5.039 4.660 0.000 0.000 0.307 374 W C -0.482 176.094 176.519 0.095 0.000 1.203 374 W CA -0.518 56.868 57.345 0.069 0.000 1.279 374 W CB 1.443 30.930 29.460 0.045 0.000 1.264 374 W HN 0.287 nan 8.180 nan 0.000 0.474 375 V N 6.760 126.868 119.914 0.323 0.000 2.389 375 V HA -0.002 4.118 4.120 0.000 0.000 0.264 375 V C 0.930 177.185 176.094 0.267 0.000 1.049 375 V CA -0.395 62.082 62.300 0.296 0.000 0.932 375 V CB 0.947 33.015 31.823 0.409 0.000 1.011 375 V HN 0.621 nan 8.190 nan 0.000 0.475 376 M N 2.478 122.210 119.600 0.219 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 56.874 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 -0.143 118.983 119.070 0.093 0.000 3.038 377 H HA 0.346 4.902 4.556 0.000 0.000 0.289 377 H C -0.622 174.713 175.328 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 0.132 32.611 32.500 -0.035 0.000 0.840 378 K HN 0.239 nan 8.250 nan 0.000 0.483 379 K N 2.921 123.203 120.400 -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 -0.545 55.655 56.287 -0.146 0.000 0.798 379 K CB 1.704 34.168 32.500 -0.060 0.000 1.267 379 K HN 0.499 nan 8.250 nan 0.000 0.434 380 E N 3.512 123.608 120.200 -0.173 0.000 2.200 380 E HA 0.223 4.573 4.350 0.000 0.000 0.283 380 E C -0.894 175.613 176.600 -0.156 0.000 1.015 380 E CA -0.738 55.555 56.400 -0.178 0.000 0.819 380 E CB 1.211 30.827 29.700 -0.141 0.000 1.081 380 E HN 0.403 nan 8.360 nan 0.000 0.397 381 V N 2.005 121.805 119.914 -0.189 0.000 2.384 381 V HA 0.483 4.603 4.120 0.000 0.000 0.287 381 V C -0.339 175.632 176.094 -0.205 0.000 1.020 381 V CA -0.881 61.309 62.300 -0.185 0.000 0.850 381 V CB 1.442 33.147 31.823 -0.197 0.000 0.987 381 V HN 0.326 nan 8.190 nan 0.000 0.436 382 V N 6.626 126.433 119.914 -0.178 0.000 2.333 382 V HA 0.527 4.647 4.120 0.000 0.000 0.274 382 V C -0.218 175.750 176.094 -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 4.576 125.646 121.223 -0.256 0.000 2.365 383 L HA 0.608 4.948 4.340 0.000 0.000 0.273 383 L C 0.544 177.295 176.870 -0.199 0.000 1.000 383 L CA -0.103 54.555 54.840 -0.303 0.000 0.819 383 L CB 2.487 44.271 42.059 -0.458 0.000 1.284 383 L HN 0.759 nan 8.230 nan 0.000 0.418 384 T N -0.046 114.424 114.554 -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 -0.690 61.362 62.100 -0.081 0.000 1.074 384 T CB 0.732 69.575 68.868 -0.042 0.000 0.910 384 T HN 0.207 nan 8.240 nan 0.000 0.501 385 V N 7.208 127.086 119.914 -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 -1.734 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 0.967 178.300 177.300 0.054 0.000 1.271 386 P CA -0.255 62.860 63.100 0.025 0.000 0.795 386 P CB 0.900 32.616 31.700 0.027 0.000 1.101 387 T N 0.152 114.748 114.554 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 1.976 64.140 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 0.437 120.719 120.200 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 57.062 56.400 0.169 0.000 0.824 388 E CB -0.213 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 -0.297 108.523 108.800 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 44.204 45.100 -0.352 0.000 0.874 389 G HN 0.122 nan 8.290 nan 0.000 0.631 390 L N 0.231 121.263 121.223 -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 0.560 4.910 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 -0.013 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 3.756 123.767 119.914 0.161 0.000 2.487 392 V HA 0.341 4.461 4.120 0.000 0.000 0.298 392 V C -0.301 175.845 176.094 0.088 0.000 1.028 392 V CA -0.740 61.702 62.300 0.237 0.000 0.860 392 V CB 1.912 33.976 31.823 0.400 0.000 0.991 392 V HN 0.686 nan 8.190 nan 0.000 0.427 393 T N 4.834 119.433 114.554 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 4.668 125.853 121.300 -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 56.869 57.345 -0.056 0.000 1.384 394 W CB 0.280 29.817 29.460 0.128 0.000 1.220 394 W HN 1.070 nan 8.180 nan 0.000 0.402 395 G N 5.079 113.616 108.800 -0.439 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 0.689 nan 8.290 nan 0.000 0.557 396 N N 1.824 120.419 118.700 -0.176 0.000 2.461 396 N HA 0.084 4.824 4.740 0.000 0.000 0.188 396 N C 0.544 176.007 175.510 -0.078 0.000 1.134 396 N CA 0.045 53.038 53.050 -0.096 0.000 0.878 396 N CB -0.015 38.440 38.487 -0.054 0.000 0.972 396 N HN 0.391 nan 8.380 nan 0.000 0.456 397 N N 1.657 120.301 118.700 -0.094 0.000 2.444 397 N HA 0.019 4.759 4.740 0.000 0.000 0.255 397 N C 0.052 175.485 175.510 -0.128 0.000 1.255 397 N CA 0.279 53.288 53.050 -0.067 0.000 0.933 397 N CB 0.631 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 1.785 121.928 120.200 -0.096 0.000 2.392 398 E HA 0.124 4.474 4.350 0.000 0.000 0.264 398 E C -1.901 174.568 176.600 -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 29.689 29.700 -0.029 0.000 0.963 398 E HN 0.346 nan 8.360 nan 0.000 0.432 399 P HA -0.021 nan 4.420 nan 0.000 0.265 399 P C -0.840 176.356 177.300 -0.173 0.000 1.193 399 P CA 0.343 63.313 63.100 -0.217 0.000 0.765 399 P CB 0.077 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 -0.223 57.751 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 2.844 123.009 120.400 -0.392 0.000 2.292 401 K HA 0.528 4.848 4.320 0.000 0.000 0.257 401 K C -1.772 174.355 176.600 -0.788 0.000 0.940 401 K CA -0.778 55.172 56.287 -0.562 0.000 0.811 401 K CB 1.441 33.667 32.500 -0.456 0.000 1.120 401 K HN 0.532 nan 8.250 nan 0.000 0.428 402 Y N 1.136 121.163 120.300 -0.456 0.000 2.425 402 Y HA 0.455 5.005 4.550 0.000 0.000 0.344 402 Y C -0.555 175.086 175.900 -0.431 0.000 0.969 402 Y CA -0.751 57.184 58.100 -0.275 0.000 1.052 402 Y CB 1.603 39.979 38.460 -0.139 0.000 1.215 402 Y HN 0.390 nan 8.280 nan 0.000 0.451 403 W N 2.732 124.084 121.300 0.086 0.000 3.032 403 W HA 0.431 5.091 4.660 0.000 0.000 0.335 403 W C -2.558 173.952 176.519 -0.017 0.000 1.154 403 W CA -1.830 55.532 57.345 0.027 0.000 1.204 403 W CB 2.135 31.597 29.460 0.003 0.000 1.416 403 W HN 0.364 nan 8.180 nan 0.000 0.521 404 P HA 0.137 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 62.936 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