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_I DATA FIRST_RESID 72 DATA SEQUENCE VYKATRPYLA HcPDcGEGHS cHSPVALERI RNEATDGTLK IQVSLQIGIK DATA SEQUENCE TDDSHDWTKL RYMDNHMPAD AERAGLFVRT SAPcTITGTM GHFILARcPK DATA SEQUENCE GETLTVGFTD SRKISHScTH PFHHDPPVIG REKFHSRPQH GKELPcSTYV DATA SEQUENCE QSTAATTEEI EVHMPPDTPD RTLMSQQSGN VKITVNGQTV RYKcNcGGSN DATA SEQUENCE EGLTTTDKVI NNcKVDQcHA AVTNHKKWQY NSPLVPRNAE LGDRKGKIHI DATA SEQUENCE PFPLANVTcR VPKARNPTVT YGKNQVIMLL YPDHPTLLSY 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 -0.059 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 -0.091 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 59.829 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 0.046 120.544 120.400 0.164 0.000 2.217 74 K HA 0.002 4.322 4.320 0.000 0.000 0.202 74 K C 1.853 178.484 176.600 0.051 0.000 1.051 74 K CA 1.278 57.622 56.287 0.095 0.000 0.952 74 K CB -0.221 32.321 32.500 0.070 0.000 0.736 74 K HN 0.201 nan 8.250 nan 0.000 0.453 75 A N 1.665 124.510 122.820 0.041 0.000 1.997 75 A HA 0.054 4.374 4.320 0.000 0.000 0.212 75 A C 1.370 179.029 177.584 0.124 0.000 1.178 75 A CA 0.799 52.833 52.037 -0.006 0.000 0.698 75 A CB -0.308 18.625 19.000 -0.111 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 -0.183 174.641 174.700 0.206 0.000 0.982 76 T CA -0.583 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 -0.427 120.218 120.500 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 -2.102 54.121 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 -0.094 63.109 63.100 0.172 0.000 0.793 78 P CB 0.341 32.034 31.700 -0.011 0.000 0.977 79 Y N -1.571 118.793 120.300 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 0.076 0.000 1.154 79 Y CA -1.647 56.502 58.100 0.080 0.000 1.070 79 Y CB 0.608 39.120 38.460 0.086 0.000 1.294 79 Y HN 0.065 nan 8.280 nan 0.000 0.475 80 L N 2.325 123.683 121.223 0.226 0.000 2.295 80 L HA 0.912 5.252 4.340 0.000 0.000 0.285 80 L C -0.182 176.856 176.870 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 43.639 42.059 0.143 0.000 1.214 80 L HN 0.952 nan 8.230 nan 0.000 0.426 81 A N 1.660 124.613 122.820 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 0.335 0.000 1.291 81 A HN 0.767 nan 8.150 nan 0.000 0.410 82 H N 0.034 119.198 119.070 0.156 0.000 2.928 82 H HA 0.279 4.835 4.556 0.000 0.000 0.338 82 H C -0.832 174.554 175.328 0.096 0.000 1.047 82 H CA 1.040 57.139 56.048 0.084 0.000 1.435 82 H CB 0.567 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 9.129 127.336 118.600 -0.654 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 -0.635 0.000 1.202 83 c CA -1.702 54.354 56.329 -0.456 0.000 1.398 83 c CB 1.203 43.640 42.510 -0.122 0.000 2.047 83 c HN 0.735 nan 8.230 nan 0.000 0.465 84 P HA 0.047 nan 4.420 nan 0.000 0.223 84 P C -0.170 177.065 177.300 -0.108 0.000 1.151 84 P CA 1.398 64.362 63.100 -0.226 0.000 0.787 84 P CB 0.239 31.824 31.700 -0.192 0.000 0.788 85 D N -0.907 119.437 120.400 -0.092 0.000 2.386 85 D HA 0.145 4.785 4.640 0.000 0.000 0.247 85 D C -0.274 176.027 176.300 0.002 0.000 1.336 85 D CA -0.501 53.479 54.000 -0.033 0.000 0.976 85 D CB 0.159 40.942 40.800 -0.028 0.000 1.257 85 D HN -0.141 nan 8.370 nan 0.000 0.570 86 c N 2.821 121.434 118.600 0.020 0.000 2.693 86 c HA 0.749 5.319 4.570 0.000 0.000 0.286 86 c C 1.026 175.145 174.090 0.050 0.000 1.277 86 c CA 0.372 56.724 56.329 0.038 0.000 1.705 86 c CB -1.160 41.378 42.510 0.047 0.000 1.879 86 c HN 0.797 nan 8.230 nan 0.000 0.607 87 G N 0.910 109.740 108.800 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 0.075 0.000 1.339 87 G CA -0.399 44.733 45.100 0.052 0.000 0.866 87 G HN 0.118 nan 8.290 nan 0.000 0.616 88 E N -0.753 119.467 120.200 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 0.279 108.969 108.800 -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 0.062 174.781 174.900 -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 1.038 120.107 119.070 -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 -0.008 0.000 1.091 90 H CA 0.228 56.276 56.048 -0.000 0.000 1.291 90 H CB 1.461 31.224 29.762 0.002 0.000 1.436 90 H HN 0.449 nan 8.280 nan 0.000 0.480 91 S N 2.278 118.041 115.700 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 63.956 63.200 0.115 0.000 0.921 91 S HN 0.857 nan 8.310 nan 0.000 0.527 92 c N 1.160 119.728 118.600 -0.053 0.000 3.321 92 c HA 0.557 5.127 4.570 0.000 0.000 0.329 92 c C -0.923 173.077 174.090 -0.150 0.000 1.394 92 c CA -0.963 55.311 56.329 -0.091 0.000 1.291 92 c CB 0.433 42.955 42.510 0.021 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 0.104 0.000 3.008 93 H HA 0.349 4.905 4.556 0.000 0.000 0.268 93 H C 0.451 175.826 175.328 0.080 0.000 1.323 93 H CA 0.558 56.668 56.048 0.103 0.000 1.401 93 H CB 0.904 30.723 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 0.121 0.000 2.545 94 S HA 0.135 4.605 4.470 0.000 0.000 0.275 94 S C -1.458 173.175 174.600 0.055 0.000 1.299 94 S CA -1.330 56.918 58.200 0.079 0.000 1.048 94 S CB 0.920 64.140 63.200 0.034 0.000 0.938 94 S HN 0.400 nan 8.310 nan 0.000 0.496 95 P HA 0.148 nan 4.420 nan 0.000 0.255 95 P C 0.256 177.551 177.300 -0.008 0.000 1.248 95 P CA 0.237 63.367 63.100 0.050 0.000 0.807 95 P CB 0.262 32.049 31.700 0.146 0.000 1.150 96 V N -0.898 119.022 119.914 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 -0.666 61.603 62.300 -0.052 0.000 1.193 96 V CB -0.264 31.623 31.823 0.108 0.000 1.236 96 V HN 0.040 nan 8.190 nan 0.000 0.582 97 A N 1.160 123.908 122.820 -0.120 0.000 2.546 97 A HA 0.453 4.773 4.320 0.000 0.000 0.243 97 A C -0.045 177.425 177.584 -0.191 0.000 1.063 97 A CA 0.286 52.258 52.037 -0.109 0.000 0.757 97 A CB 0.051 19.019 19.000 -0.053 0.000 0.991 97 A HN 0.593 nan 8.150 nan 0.000 0.503 98 L N 2.780 123.843 121.223 -0.267 0.000 2.319 98 L HA 0.177 4.517 4.340 0.000 0.000 0.280 98 L C 1.152 177.816 176.870 -0.343 0.000 1.099 98 L CA -0.331 54.230 54.840 -0.465 0.000 0.828 98 L CB 0.794 42.306 42.059 -0.912 0.000 1.150 98 L HN 0.846 nan 8.230 nan 0.000 0.442 99 E N 2.875 122.920 120.200 -0.258 0.000 2.094 99 E HA 0.162 4.512 4.350 0.000 0.000 0.193 99 E C 0.336 176.881 176.600 -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 0.012 120.411 120.500 -0.168 0.000 2.561 100 R HA 0.391 4.731 4.340 0.000 0.000 0.266 100 R C -1.598 174.597 176.300 -0.174 0.000 1.091 100 R CA -0.337 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 3.912 124.370 120.570 -0.186 0.000 2.355 101 I HA 0.463 4.633 4.170 0.000 0.000 0.288 101 I C -0.031 176.003 176.117 -0.138 0.000 0.999 101 I CA -0.685 60.424 61.300 -0.317 0.000 1.163 101 I CB 1.787 39.331 38.000 -0.759 0.000 1.316 101 I HN 0.358 nan 8.210 nan 0.000 0.454 102 R N 5.101 125.544 120.500 -0.095 0.000 2.346 102 R HA 0.383 4.723 4.340 0.000 0.000 0.311 102 R C -0.252 176.144 176.300 0.160 0.000 0.983 102 R CA -0.571 55.562 56.100 0.055 0.000 0.880 102 R CB 0.972 31.294 30.300 0.037 0.000 1.100 102 R HN 0.656 nan 8.270 nan 0.000 0.453 103 N N 1.665 120.539 118.700 0.289 0.000 2.622 103 N HA 0.032 4.772 4.740 0.000 0.000 0.304 103 N C -0.572 175.094 175.510 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 39.348 38.487 0.430 0.000 1.366 103 N HN 0.496 nan 8.380 nan 0.000 0.491 104 E N 0.233 120.589 120.200 0.260 0.000 2.299 104 E HA 0.196 4.546 4.350 0.000 0.000 0.193 104 E C 0.448 177.037 176.600 -0.018 0.000 0.998 104 E CA 0.342 56.807 56.400 0.109 0.000 0.851 104 E CB 0.219 29.980 29.700 0.101 0.000 0.795 104 E HN 0.541 nan 8.360 nan 0.000 0.492 105 A N 1.550 124.309 122.820 -0.102 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 -0.048 0.000 1.114 105 A CA 0.190 52.107 52.037 -0.200 0.000 0.780 105 A CB -0.136 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 -0.014 114.506 114.554 -0.056 0.000 2.962 106 T HA -0.158 4.192 4.350 0.000 0.000 0.270 106 T C 1.087 175.772 174.700 -0.025 0.000 1.088 106 T CA 1.320 63.403 62.100 -0.030 0.000 1.127 106 T CB -0.296 68.554 68.868 -0.030 0.000 0.883 106 T HN 0.750 nan 8.240 nan 0.000 0.493 107 D N 1.552 121.936 120.400 -0.025 0.000 2.371 107 D HA 0.092 4.732 4.640 0.000 0.000 0.221 107 D C 1.742 178.043 176.300 0.002 0.000 0.986 107 D CA 0.911 54.904 54.000 -0.013 0.000 0.899 107 D CB -0.836 39.961 40.800 -0.006 0.000 0.902 107 D HN 0.661 nan 8.370 nan 0.000 0.530 108 G N -0.404 108.416 108.800 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 0.394 175.398 174.900 0.173 0.000 0.986 108 G CA 0.261 45.417 45.100 0.094 0.000 0.643 108 G HN 0.464 nan 8.290 nan 0.000 0.522 109 T N 1.823 116.464 114.554 0.146 0.000 2.888 109 T HA 0.481 4.831 4.350 0.000 0.000 0.301 109 T C 0.607 175.470 174.700 0.271 0.000 1.001 109 T CA 0.303 62.511 62.100 0.180 0.000 1.147 109 T CB 1.158 70.141 68.868 0.192 0.000 0.931 109 T HN 0.358 nan 8.240 nan 0.000 0.541 110 L N 3.459 124.745 121.223 0.104 0.000 2.295 110 L HA 0.472 4.812 4.340 0.000 0.000 0.285 110 L C 0.490 177.240 176.870 -0.201 0.000 1.035 110 L CA -0.668 54.167 54.840 -0.008 0.000 0.806 110 L CB 1.265 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 -0.994 175.454 176.600 -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 -1.147 0.000 1.166 111 K HN 0.493 nan 8.250 nan 0.000 0.458 112 I N 3.279 123.741 120.570 -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 -0.615 60.560 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 -1.186 174.536 176.000 -0.462 0.000 0.989 113 Q CA -0.710 54.743 55.803 -0.583 0.000 0.842 113 Q CB 1.985 30.315 28.738 -0.680 0.000 1.262 113 Q HN 0.640 nan 8.270 nan 0.000 0.451 114 V N 0.423 120.079 119.914 -0.431 0.000 3.113 114 V HA 0.515 4.635 4.120 0.000 0.000 0.316 114 V C 0.850 176.766 176.094 -0.296 0.000 1.125 114 V CA -0.044 62.062 62.300 -0.324 0.000 1.026 114 V CB 1.445 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 0.735 175.099 174.600 -0.393 0.000 1.005 115 S CA 0.879 58.635 58.200 -0.739 0.000 0.949 115 S CB -0.974 61.661 63.200 -0.940 0.000 0.774 115 S HN 1.012 nan 8.310 nan 0.000 0.510 116 L N -0.428 120.660 121.223 -0.225 0.000 2.469 116 L HA 0.642 4.982 4.340 0.000 0.000 0.253 116 L C -0.238 176.485 176.870 -0.246 0.000 1.143 116 L CA -0.799 53.913 54.840 -0.213 0.000 0.804 116 L CB -0.009 41.853 42.059 -0.328 0.000 1.214 116 L HN 0.020 nan 8.230 nan 0.000 0.476 117 Q N 0.793 120.420 119.800 -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 2.057 30.603 28.738 -0.320 0.000 1.247 117 Q HN 0.549 nan 8.270 nan 0.000 0.455 118 I N 0.649 121.087 120.570 -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 -0.182 0.000 0.995 118 I CA 0.166 61.370 61.300 -0.160 0.000 1.306 118 I CB 1.244 39.198 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 -0.030 174.692 174.900 -0.298 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 0.114 120.466 120.570 -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 -1.191 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 1.244 177.795 176.600 -0.081 0.000 1.006 121 K CA -0.343 55.884 56.287 -0.100 0.000 0.917 121 K CB 1.210 33.670 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 2.849 122 T HA -0.162 4.188 4.350 0.000 0.000 0.270 122 T C 1.046 175.732 174.700 -0.025 0.000 1.066 122 T CA 1.593 63.662 62.100 -0.051 0.000 1.130 122 T CB -0.383 68.450 68.868 -0.059 0.000 0.864 122 T HN 0.703 nan 8.240 nan 0.000 0.481 123 D N 1.082 121.471 120.400 -0.019 0.000 2.336 123 D HA 0.051 4.691 4.640 0.000 0.000 0.229 123 D C 0.457 176.767 176.300 0.017 0.000 1.061 123 D CA 0.182 54.182 54.000 -0.000 0.000 0.875 123 D CB -0.491 40.309 40.800 0.000 0.000 0.904 123 D HN 0.440 nan 8.370 nan 0.000 0.525 124 D N -0.880 119.527 120.400 0.012 0.000 2.792 124 D HA -0.193 4.447 4.640 0.000 0.000 0.192 124 D C -0.103 176.230 176.300 0.055 0.000 1.007 124 D CA 1.275 55.298 54.000 0.040 0.000 1.020 124 D CB -1.984 38.869 40.800 0.090 0.000 1.089 124 D HN 0.521 nan 8.370 nan 0.000 0.438 125 S N 0.547 116.276 115.700 0.048 0.000 2.572 125 S HA 0.220 4.690 4.470 0.000 0.000 0.279 125 S C -0.012 174.626 174.600 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 1.309 120.368 119.070 -0.020 0.000 2.742 126 H HA 0.569 5.125 4.556 0.000 0.000 0.302 126 H C -0.503 174.826 175.328 0.001 0.000 1.069 126 H CA 0.052 56.082 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 0.636 nan 8.280 nan 0.000 0.499 127 D N 3.733 124.159 120.400 0.043 0.000 2.478 127 D HA -0.035 4.605 4.640 0.000 0.000 0.240 127 D C 0.668 176.961 176.300 -0.012 0.000 1.364 127 D CA -0.719 53.285 54.000 0.006 0.000 0.987 127 D CB 0.450 41.206 40.800 -0.074 0.000 1.328 127 D HN 0.693 nan 8.370 nan 0.000 0.584 128 W N 3.358 124.657 121.300 -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 1.537 58.880 57.345 -0.002 0.000 1.226 128 W CB -1.371 28.102 29.460 0.021 0.000 1.121 128 W HN 0.406 nan 8.180 nan 0.000 0.579 129 T N -1.461 112.648 114.554 -0.742 0.000 3.113 129 T HA 0.091 4.441 4.350 0.000 0.000 0.256 129 T C 0.759 175.285 174.700 -0.291 0.000 1.131 129 T CA 0.333 62.024 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 0.629 120.909 120.400 -0.199 0.000 2.258 130 K HA 0.748 5.068 4.320 0.000 0.000 0.236 130 K C -1.034 175.507 176.600 -0.099 0.000 1.008 130 K CA -0.970 55.244 56.287 -0.122 0.000 0.869 130 K CB 2.415 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 0.694 121.866 121.223 -0.084 0.000 2.472 131 L HA 0.496 4.836 4.340 0.000 0.000 0.260 131 L C -1.332 175.488 176.870 -0.085 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 3.109 123.531 120.500 -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 -0.115 0.000 0.959 132 R CA -0.645 55.387 56.100 -0.113 0.000 0.864 132 R CB 1.472 31.690 30.300 -0.136 0.000 1.159 132 R HN 0.613 nan 8.270 nan 0.000 0.446 133 Y N 0.611 120.778 120.300 -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 39.804 38.460 -0.392 0.000 1.280 133 Y HN 0.547 nan 8.280 nan 0.000 0.474 134 M N 3.679 123.251 119.600 -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 -0.019 0.000 1.398 134 M CA -0.031 55.234 55.300 -0.059 0.000 1.148 134 M CB -0.113 32.512 32.600 0.041 0.000 1.663 134 M HN 0.714 nan 8.290 nan 0.000 0.464 135 D N 4.887 125.198 120.400 -0.149 0.000 2.467 135 D HA 0.252 4.892 4.640 0.000 0.000 0.220 135 D C 0.117 176.437 176.300 0.033 0.000 1.103 135 D CA 0.339 54.330 54.000 -0.015 0.000 0.886 135 D CB 0.068 40.798 40.800 -0.116 0.000 1.025 135 D HN 0.958 nan 8.370 nan 0.000 0.514 136 N N 1.749 120.488 118.700 0.065 0.000 3.267 136 N HA -0.335 4.405 4.740 0.000 0.000 0.194 136 N C 0.949 176.477 175.510 0.030 0.000 0.368 136 N CA 1.479 54.561 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 0.476 nan 8.380 nan 0.000 0.383 137 H N -0.345 118.727 119.070 0.005 0.000 2.615 137 H HA 0.344 4.900 4.556 0.000 0.000 0.275 137 H C -0.096 175.228 175.328 -0.006 0.000 0.981 137 H CA 0.812 56.860 56.048 0.001 0.000 1.252 137 H CB 0.451 30.212 29.762 -0.003 0.000 1.447 137 H HN 0.183 nan 8.280 nan 0.000 0.498 138 M N 1.395 121.066 119.600 0.119 0.000 2.528 138 M HA 0.362 4.842 4.480 0.000 0.000 0.321 138 M C -2.486 173.783 176.300 -0.052 0.000 1.153 138 M CA -2.474 52.849 55.300 0.038 0.000 0.951 138 M CB 1.685 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 -0.282 62.710 63.100 -0.180 0.000 0.780 139 P CB 0.661 32.298 31.700 -0.104 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 -0.983 176.396 177.584 -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 0.485 120.839 120.400 -0.077 0.000 2.255 141 D HA 0.649 5.289 4.640 0.000 0.000 0.249 141 D C 0.049 176.478 176.300 0.215 0.000 1.078 141 D CA 0.723 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 1.669 124.609 122.820 0.201 0.000 2.566 142 A HA 0.492 4.812 4.320 0.000 0.000 0.292 142 A C -0.672 176.963 177.584 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 20.546 19.000 0.299 0.000 1.302 142 A HN 0.312 nan 8.150 nan 0.000 0.409 143 E N 0.319 120.566 120.200 0.078 0.000 2.331 143 E HA 0.188 4.538 4.350 0.000 0.000 0.272 143 E C 0.783 177.398 176.600 0.025 0.000 1.036 143 E CA -0.350 56.063 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 3.180 123.669 120.500 -0.019 0.000 2.115 144 R HA -0.070 4.270 4.340 0.000 0.000 0.226 144 R C 1.704 178.032 176.300 0.048 0.000 1.100 144 R CA 1.883 57.987 56.100 0.006 0.000 0.980 144 R CB -0.539 29.761 30.300 0.000 0.000 0.875 144 R HN 0.532 nan 8.270 nan 0.000 0.445 145 A N -0.121 122.721 122.820 0.036 0.000 1.978 145 A HA -0.019 4.301 4.320 0.000 0.000 0.220 145 A C 2.265 179.902 177.584 0.088 0.000 1.170 145 A CA 1.517 53.589 52.037 0.059 0.000 0.636 145 A CB -1.201 17.818 19.000 0.033 0.000 0.810 145 A HN 0.536 nan 8.150 nan 0.000 0.448 146 G N -1.133 107.728 108.800 0.102 0.000 2.650 146 G HA2 0.241 4.201 3.960 0.000 0.000 0.214 146 G HA3 0.241 4.201 3.960 0.000 0.000 0.214 146 G C 0.559 175.605 174.900 0.243 0.000 1.136 146 G CA 0.273 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 1.592 122.922 121.223 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 0.270 42.349 42.059 0.033 0.000 1.129 147 L HN 0.181 nan 8.230 nan 0.000 0.463 148 F N 3.561 123.531 119.950 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 1.307 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 2.793 122.789 119.914 0.136 0.000 2.638 149 V HA 0.775 4.895 4.120 0.000 0.000 0.306 149 V C -0.817 175.348 176.094 0.118 0.000 1.052 149 V CA -0.810 61.509 62.300 0.031 0.000 0.885 149 V CB 1.999 33.792 31.823 -0.051 0.000 0.999 149 V HN 1.017 nan 8.190 nan 0.000 0.424 150 R N 1.359 121.923 120.500 0.107 0.000 2.643 150 R HA 0.772 5.112 4.340 0.000 0.000 0.269 150 R C -0.167 176.172 176.300 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 0.147 0.000 1.238 150 R HN 0.640 nan 8.270 nan 0.000 0.459 151 T N -1.503 113.086 114.554 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 0.072 0.000 0.810 151 T CA 0.660 62.803 62.100 0.072 0.000 1.441 151 T CB -0.690 68.227 68.868 0.082 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 0.647 175.270 174.600 0.039 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 1.060 123.905 122.820 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 -1.946 50.109 52.037 0.030 0.000 0.683 153 A CB 0.223 19.238 19.000 0.026 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 -0.529 176.795 177.300 0.039 0.000 1.209 154 P CA -0.058 63.067 63.100 0.041 0.000 0.776 154 P CB 0.269 31.983 31.700 0.023 0.000 0.876 155 c N 1.557 120.182 118.600 0.042 0.000 2.351 155 c HA 0.419 4.989 4.570 0.000 0.000 0.359 155 c C 0.574 174.676 174.090 0.021 0.000 1.193 155 c CA -0.096 56.245 56.329 0.019 0.000 2.270 155 c CB 0.743 43.246 42.510 -0.011 0.000 2.369 155 c HN 0.469 nan 8.230 nan 0.000 0.553 156 T N 2.721 117.281 114.554 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 3.915 124.480 120.570 -0.007 0.000 2.436 157 I HA 0.116 4.286 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 -0.205 61.075 61.300 -0.033 0.000 1.372 157 I CB 1.022 39.013 38.000 -0.015 0.000 1.408 157 I HN 0.722 nan 8.210 nan 0.000 0.516 158 T N 1.254 115.758 114.554 -0.084 0.000 3.037 158 T HA 0.315 4.665 4.350 0.000 0.000 0.252 158 T C 0.705 175.322 174.700 -0.139 0.000 1.073 158 T CA 0.097 62.143 62.100 -0.091 0.000 1.091 158 T CB 0.403 69.224 68.868 -0.078 0.000 0.935 158 T HN 0.724 nan 8.240 nan 0.000 0.488 159 G N 0.838 109.499 108.800 -0.231 0.000 2.733 159 G HA2 0.507 4.467 3.960 0.000 0.000 0.297 159 G HA3 0.507 4.467 3.960 0.000 0.000 0.297 159 G C -1.228 173.511 174.900 -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 -1.237 113.381 114.554 0.106 0.000 2.971 160 T HA 0.732 5.082 4.350 0.000 0.000 0.304 160 T C -0.793 174.159 174.700 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 1.166 nan 8.240 nan 0.000 0.451 161 M N 2.770 122.621 119.600 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 1.211 56.624 55.300 0.187 0.000 0.939 161 M CB 0.807 33.417 32.600 0.017 0.000 2.126 161 M HN 1.605 nan 8.290 nan 0.000 0.472 162 G N 3.459 112.261 108.800 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 0.537 175.393 174.900 -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 0.392 119.489 119.070 0.044 0.000 2.556 163 H HA 0.234 4.790 4.556 0.000 0.000 0.268 163 H C 0.611 175.590 175.328 -0.582 0.000 0.996 163 H CA 0.961 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 0.437 120.456 119.950 0.116 0.000 2.469 164 F HA 0.454 4.981 4.527 0.000 0.000 0.332 164 F C 0.129 176.013 175.800 0.140 0.000 1.103 164 F CA -0.816 57.264 58.000 0.133 0.000 0.979 164 F CB 1.614 40.756 39.000 0.237 0.000 1.137 164 F HN -0.247 nan 8.300 nan 0.000 0.463 165 I N 3.793 124.439 120.570 0.126 0.000 2.582 165 I HA 0.368 4.538 4.170 0.000 0.000 0.292 165 I C -1.089 174.916 176.117 -0.187 0.000 1.066 165 I CA -0.557 60.709 61.300 -0.057 0.000 1.053 165 I CB 2.085 40.024 38.000 -0.102 0.000 1.241 165 I HN 0.355 nan 8.210 nan 0.000 0.421 166 L N 5.587 126.609 121.223 -0.336 0.000 2.296 166 L HA 0.863 5.203 4.340 0.000 0.000 0.286 166 L C -0.173 176.579 176.870 -0.197 0.000 1.023 166 L CA -0.469 54.173 54.840 -0.330 0.000 0.812 166 L CB 1.588 43.348 42.059 -0.498 0.000 1.223 166 L HN 0.740 nan 8.230 nan 0.000 0.421 167 A N 4.125 126.862 122.820 -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 1.716 20.649 19.000 -0.112 0.000 1.289 167 A HN 0.719 nan 8.150 nan 0.000 0.404 168 R N 0.866 121.349 120.500 -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 55.925 56.100 0.012 0.000 0.837 168 R CB 1.027 31.341 30.300 0.023 0.000 1.145 168 R HN 0.699 nan 8.270 nan 0.000 0.467 169 c N 4.537 123.147 118.600 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 1.702 44.076 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 0.184 0.000 1.271 170 P CA -0.470 62.705 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 -0.070 120.373 120.400 0.072 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 0.046 0.000 1.008 171 K CA 0.532 56.822 56.287 0.006 0.000 1.050 171 K CB -0.466 32.000 32.500 -0.056 0.000 0.889 171 K HN 0.774 nan 8.250 nan 0.000 0.484 172 G N 2.292 111.113 108.800 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 0.084 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 31.143 29.700 0.099 0.000 1.069 173 E HN 0.665 nan 8.360 nan 0.000 0.503 174 T N -1.502 113.138 114.554 0.143 0.000 2.901 174 T HA 0.718 5.068 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 0.110 0.000 1.170 174 T HN -0.018 nan 8.240 nan 0.000 0.509 175 L N 1.026 122.345 121.223 0.160 0.000 2.406 175 L HA 0.684 5.024 4.340 0.000 0.000 0.272 175 L C -1.003 175.882 176.870 0.026 0.000 0.980 175 L CA -0.205 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 3.772 118.335 114.554 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 2.411 122.217 119.914 -0.181 0.000 2.531 177 V HA 0.896 5.016 4.120 0.000 0.000 0.301 177 V C 0.417 176.234 176.094 -0.461 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 3.119 111.340 108.800 -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 -1.502 173.037 174.900 -0.601 0.000 1.408 178 G CA -0.626 43.897 45.100 -0.962 0.000 0.852 178 G HN 0.973 nan 8.290 nan 0.000 0.487 179 F N -2.099 117.668 119.950 -0.306 0.000 2.773 179 F HA 0.782 5.309 4.527 0.000 0.000 0.314 179 F C -0.999 174.829 175.800 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 1.974 116.500 114.554 -0.047 0.000 2.770 180 T HA 0.368 4.718 4.350 0.000 0.000 0.283 180 T C -0.754 173.895 174.700 -0.084 0.000 0.988 180 T CA -0.514 61.492 62.100 -0.156 0.000 0.957 180 T CB 1.007 69.861 68.868 -0.023 0.000 0.930 180 T HN 0.758 nan 8.240 nan 0.000 0.443 181 D N 1.782 122.059 120.400 -0.204 0.000 2.398 181 D HA 0.176 4.816 4.640 0.000 0.000 0.264 181 D C 1.252 177.611 176.300 0.099 0.000 1.263 181 D CA -0.565 53.419 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 62.923 63.200 0.179 0.000 0.823 182 S HN 0.461 nan 8.310 nan 0.000 0.469 183 R N 1.177 121.731 120.500 0.090 0.000 2.325 183 R HA 0.233 4.573 4.340 0.000 0.000 0.214 183 R C 0.142 176.448 176.300 0.010 0.000 0.961 183 R CA 0.082 56.213 56.100 0.051 0.000 1.086 183 R CB -0.243 30.094 30.300 0.062 0.000 1.037 183 R HN 0.271 nan 8.270 nan 0.000 0.493 184 K N 0.170 120.570 120.400 -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 -0.856 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 1.314 121.811 120.570 -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 0.023 61.176 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 -0.013 nan 8.210 nan 0.000 0.501 186 S N 7.054 122.513 115.700 -0.402 0.000 2.545 186 S HA 0.289 4.759 4.470 0.000 0.000 0.275 186 S C -0.413 173.825 174.600 -0.603 0.000 1.299 186 S CA -0.266 57.704 58.200 -0.383 0.000 1.048 186 S CB 0.101 63.207 63.200 -0.156 0.000 0.938 186 S HN 0.478 nan 8.310 nan 0.000 0.496 187 H N 2.199 121.005 119.070 -0.440 0.000 2.589 187 H HA 0.517 5.073 4.556 0.000 0.000 0.351 187 H C -0.431 174.774 175.328 -0.205 0.000 1.074 187 H CA -0.570 55.262 56.048 -0.361 0.000 1.203 187 H CB 1.730 31.152 29.762 -0.567 0.000 1.558 187 H HN 0.689 nan 8.280 nan 0.000 0.522 188 S N 1.585 117.299 115.700 0.023 0.000 2.588 188 S HA 0.486 4.956 4.470 0.000 0.000 0.275 188 S C -0.805 173.804 174.600 0.015 0.000 1.130 188 S CA -0.803 57.397 58.200 -0.000 0.000 0.855 188 S CB 2.070 65.328 63.200 0.097 0.000 1.116 188 S HN 0.664 nan 8.310 nan 0.000 0.472 189 c N 2.398 120.989 118.600 -0.016 0.000 2.397 189 c HA 0.800 5.370 4.570 0.000 0.000 0.325 189 c C -0.468 173.648 174.090 0.042 0.000 1.201 189 c CA 0.097 56.433 56.329 0.012 0.000 1.377 189 c CB 0.237 42.735 42.510 -0.019 0.000 2.038 189 c HN 0.972 nan 8.230 nan 0.000 0.457 190 T N 5.563 120.174 114.554 0.095 0.000 2.779 190 T HA 0.502 4.852 4.350 0.000 0.000 0.280 190 T C -0.781 174.037 174.700 0.196 0.000 0.987 190 T CA -0.085 62.085 62.100 0.116 0.000 0.966 190 T CB 0.491 69.401 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 2.394 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 0.065 nan 4.420 nan 0.000 0.276 192 P C -0.996 176.473 177.300 0.280 0.000 1.253 192 P CA 0.226 63.424 63.100 0.164 0.000 0.766 192 P CB 0.028 31.781 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 -0.664 175.222 175.800 0.143 0.000 1.195 193 F CA -1.015 57.055 58.000 0.117 0.000 0.993 193 F CB 1.234 40.285 39.000 0.086 0.000 1.259 193 F HN 0.307 nan 8.300 nan 0.000 0.478 194 H N 4.690 123.476 119.070 -0.473 0.000 3.015 194 H HA 0.258 4.814 4.556 0.000 0.000 0.268 194 H C -1.267 173.725 175.328 -0.559 0.000 1.113 194 H CA 0.432 56.256 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 3.988 122.644 119.070 -0.691 0.000 2.638 195 H HA 0.307 4.863 4.556 0.000 0.000 0.317 195 H C -1.223 173.832 175.328 -0.454 0.000 1.006 195 H CA -0.725 55.056 56.048 -0.444 0.000 1.222 195 H CB 0.653 30.417 29.762 0.003 0.000 1.419 195 H HN 0.689 nan 8.280 nan 0.000 0.489 196 D N 6.684 126.606 120.400 -0.798 0.000 2.752 196 D HA 0.146 4.786 4.640 0.000 0.000 0.242 196 D C -2.725 173.305 176.300 -0.450 0.000 1.295 196 D CA -1.225 52.438 54.000 -0.562 0.000 0.846 196 D CB 0.979 41.532 40.800 -0.412 0.000 1.454 196 D HN 0.390 nan 8.370 nan 0.000 0.535 197 P HA 0.278 nan 4.420 nan 0.000 0.268 197 P C -2.231 174.956 177.300 -0.189 0.000 1.204 197 P CA -0.837 62.090 63.100 -0.289 0.000 0.768 197 P CB 0.012 31.574 31.700 -0.229 0.000 0.842 198 P HA 0.032 nan 4.420 nan 0.000 0.272 198 P C -0.166 177.066 177.300 -0.114 0.000 1.230 198 P CA -0.273 62.764 63.100 -0.105 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 0.260 176.311 176.094 -0.072 0.000 1.035 199 V CA -0.278 61.951 62.300 -0.119 0.000 1.084 199 V CB -0.280 31.478 31.823 -0.109 0.000 0.953 199 V HN 0.272 nan 8.190 nan 0.000 0.483 200 I N 8.014 128.548 120.570 -0.061 0.000 2.291 200 I HA 0.549 4.719 4.170 0.000 0.000 0.292 200 I C 0.923 177.079 176.117 0.066 0.000 1.064 200 I CA 1.389 62.693 61.300 0.007 0.000 1.269 200 I CB -0.164 37.852 38.000 0.028 0.000 1.418 200 I HN 1.036 nan 8.210 nan 0.000 0.485 201 G N 7.783 116.604 108.800 0.035 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 0.397 175.307 174.900 0.017 0.000 1.210 201 G CA -0.454 44.667 45.100 0.035 0.000 0.936 201 G HN 0.564 nan 8.290 nan 0.000 0.583 202 R N 0.758 121.261 120.500 0.006 0.000 2.565 202 R HA 0.361 4.701 4.340 0.000 0.000 0.347 202 R C -0.195 176.058 176.300 -0.077 0.000 1.010 202 R CA 0.070 56.153 56.100 -0.029 0.000 1.126 202 R CB 0.968 31.256 30.300 -0.020 0.000 1.331 202 R HN 0.495 nan 8.270 nan 0.000 0.552 203 E N 0.957 121.152 120.200 -0.009 0.000 2.260 203 E HA 0.219 4.569 4.350 0.000 0.000 0.266 203 E C -1.163 175.503 176.600 0.110 0.000 0.887 203 E CA -0.598 55.810 56.400 0.014 0.000 0.777 203 E CB 2.148 31.856 29.700 0.014 0.000 1.205 203 E HN -0.110 nan 8.360 nan 0.000 0.414 204 K N 3.725 124.123 120.400 -0.002 0.000 2.183 204 K HA 0.213 4.533 4.320 0.000 0.000 0.272 204 K C -0.643 175.882 176.600 -0.126 0.000 1.113 204 K CA -0.224 55.996 56.287 -0.112 0.000 0.949 204 K CB -0.148 32.265 32.500 -0.145 0.000 1.365 204 K HN 0.284 nan 8.250 nan 0.000 0.420 205 F N -1.412 118.411 119.950 -0.212 0.000 2.497 205 F HA 0.451 4.978 4.527 0.000 0.000 0.331 205 F C 0.872 176.499 175.800 -0.289 0.000 1.060 205 F CA -0.812 57.057 58.000 -0.218 0.000 0.989 205 F CB 0.692 39.645 39.000 -0.079 0.000 1.245 205 F HN 0.288 nan 8.300 nan 0.000 0.486 206 H N -0.264 118.877 119.070 0.117 0.000 2.316 206 H HA 0.196 4.752 4.556 0.000 0.000 0.314 206 H C 0.642 176.021 175.328 0.086 0.000 1.057 206 H CA 1.085 57.150 56.048 0.028 0.000 1.402 206 H CB -0.392 29.395 29.762 0.042 0.000 1.443 206 H HN 0.635 nan 8.280 nan 0.000 0.559 207 S N 1.972 117.871 115.700 0.332 0.000 2.541 207 S HA 0.294 4.764 4.470 0.000 0.000 0.283 207 S C 0.038 174.839 174.600 0.336 0.000 1.196 207 S CA -1.187 57.163 58.200 0.250 0.000 1.062 207 S CB 1.463 64.761 63.200 0.163 0.000 1.009 207 S HN 0.456 nan 8.310 nan 0.000 0.502 208 R N 1.668 122.317 120.500 0.248 0.000 2.401 208 R HA 0.465 4.805 4.340 0.000 0.000 0.299 208 R C -2.457 173.895 176.300 0.087 0.000 1.064 208 R CA -1.136 55.103 56.100 0.232 0.000 1.000 208 R CB -0.776 29.627 30.300 0.172 0.000 0.973 208 R HN 0.437 nan 8.270 nan 0.000 0.438 209 P HA 0.135 nan 4.420 nan 0.000 0.282 209 P C -0.307 176.983 177.300 -0.017 0.000 1.259 209 P CA -0.659 62.411 63.100 -0.050 0.000 0.826 209 P CB 1.318 32.920 31.700 -0.162 0.000 1.064 210 Q N -0.603 119.205 119.800 0.014 0.000 2.083 210 Q HA -0.075 4.265 4.340 0.000 0.000 0.198 210 Q C 0.803 176.842 176.000 0.064 0.000 0.969 210 Q CA 1.143 56.968 55.803 0.037 0.000 0.838 210 Q CB 0.059 28.825 28.738 0.046 0.000 0.900 210 Q HN 0.590 nan 8.270 nan 0.000 0.436 211 H N -1.216 117.832 119.070 -0.038 0.000 2.622 211 H HA 0.577 5.133 4.556 0.000 0.000 0.363 211 H C -0.675 174.613 175.328 -0.066 0.000 1.151 211 H CA 0.219 56.242 56.048 -0.041 0.000 1.184 211 H CB 1.860 31.603 29.762 -0.032 0.000 1.643 211 H HN 0.251 nan 8.280 nan 0.000 0.531 212 G N 2.951 111.254 108.800 -0.827 0.000 2.323 212 G HA2 0.046 4.006 3.960 0.000 0.000 0.291 212 G HA3 0.046 4.006 3.960 0.000 0.000 0.291 212 G C -1.550 173.119 174.900 -0.385 0.000 1.278 212 G CA -0.972 43.720 45.100 -0.679 0.000 0.860 212 G HN 0.602 nan 8.290 nan 0.000 0.504 213 K N 0.913 121.162 120.400 -0.252 0.000 2.379 213 K HA 0.236 4.556 4.320 0.000 0.000 0.284 213 K C -0.232 176.309 176.600 -0.097 0.000 1.044 213 K CA 0.034 56.239 56.287 -0.137 0.000 0.974 213 K CB 0.355 32.793 32.500 -0.104 0.000 0.962 213 K HN 0.439 nan 8.250 nan 0.000 0.474 214 E N 4.910 125.074 120.200 -0.061 0.000 2.129 214 E HA 0.124 4.474 4.350 0.000 0.000 0.283 214 E C -0.596 175.989 176.600 -0.024 0.000 1.080 214 E CA -0.133 56.245 56.400 -0.036 0.000 0.867 214 E CB 0.754 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 5.221 126.434 121.223 -0.016 0.000 2.346 215 L HA 0.438 4.778 4.340 0.000 0.000 0.274 215 L C -2.316 174.552 176.870 -0.004 0.000 1.007 215 L CA -2.570 52.265 54.840 -0.007 0.000 0.818 215 L CB 1.810 43.869 42.059 0.001 0.000 1.284 215 L HN 0.275 nan 8.230 nan 0.000 0.424 216 P HA 0.133 nan 4.420 nan 0.000 0.276 216 P C -1.078 176.216 177.300 -0.010 0.000 1.235 216 P CA -0.426 62.669 63.100 -0.009 0.000 0.772 216 P CB 0.528 32.222 31.700 -0.010 0.000 0.871 217 c N 0.899 119.490 118.600 -0.015 0.000 3.173 217 c HA 0.855 5.425 4.570 0.000 0.000 0.310 217 c C -0.340 173.725 174.090 -0.042 0.000 1.306 217 c CA -0.769 55.547 56.329 -0.023 0.000 1.426 217 c CB 1.447 43.950 42.510 -0.011 0.000 1.800 217 c HN 0.592 nan 8.230 nan 0.000 0.470 218 S N 1.081 116.741 115.700 -0.066 0.000 2.537 218 S HA 0.864 5.334 4.470 0.000 0.000 0.301 218 S C -0.549 173.958 174.600 -0.154 0.000 1.092 218 S CA -0.315 57.818 58.200 -0.111 0.000 1.048 218 S CB 1.712 64.831 63.200 -0.136 0.000 1.053 218 S HN 1.375 nan 8.310 nan 0.000 0.501 219 T N 0.447 114.883 114.554 -0.195 0.000 2.816 219 T HA 0.548 4.898 4.350 0.000 0.000 0.299 219 T C -2.060 172.471 174.700 -0.282 0.000 1.230 219 T CA -0.551 61.426 62.100 -0.205 0.000 1.007 219 T CB 0.733 69.566 68.868 -0.059 0.000 1.289 219 T HN 0.549 nan 8.240 nan 0.000 0.508 220 Y N 2.154 122.465 120.300 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 0.563 39.041 38.460 0.030 0.000 1.138 220 Y HN 0.428 nan 8.280 nan 0.000 0.510 221 V N 1.610 121.638 119.914 0.190 0.000 2.599 221 V HA -0.018 4.102 4.120 0.000 0.000 0.300 221 V C 0.779 177.029 176.094 0.259 0.000 1.034 221 V CA -0.525 61.869 62.300 0.156 0.000 1.115 221 V CB 0.921 32.802 31.823 0.096 0.000 0.934 221 V HN 0.814 nan 8.190 nan 0.000 0.485 222 Q N 2.750 122.660 119.800 0.183 0.000 2.541 222 Q HA 0.016 4.356 4.340 0.000 0.000 0.215 222 Q C 1.162 177.350 176.000 0.312 0.000 0.977 222 Q CA 0.780 56.718 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 -0.761 115.069 115.700 0.216 0.000 2.498 223 S HA 0.012 4.482 4.470 0.000 0.000 0.281 223 S C 1.262 175.880 174.600 0.030 0.000 1.265 223 S CA 0.036 58.298 58.200 0.104 0.000 1.071 223 S CB 1.233 64.459 63.200 0.044 0.000 0.894 223 S HN 0.386 nan 8.310 nan 0.000 0.491 224 T N 0.655 115.208 114.554 -0.003 0.000 3.007 224 T HA 0.113 4.463 4.350 0.000 0.000 0.270 224 T C 0.867 175.479 174.700 -0.146 0.000 1.107 224 T CA 0.370 62.400 62.100 -0.116 0.000 1.118 224 T CB -0.579 68.290 68.868 0.001 0.000 0.889 224 T HN 1.041 nan 8.240 nan 0.000 0.506 225 A N 1.152 123.917 122.820 -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 -0.253 18.712 19.000 -0.058 0.000 1.001 225 A HN 0.876 nan 8.150 nan 0.000 0.498 226 A N 2.536 125.297 122.820 -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 -0.220 0.000 1.347 226 A CA 0.198 52.166 52.037 -0.115 0.000 0.842 226 A CB 0.154 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 -2.083 112.252 114.554 -0.365 0.000 3.010 227 T HA 0.056 4.406 4.350 0.000 0.000 0.252 227 T C 1.399 175.669 174.700 -0.717 0.000 0.963 227 T CA 1.097 62.856 62.100 -0.568 0.000 0.952 227 T CB -0.173 68.538 68.868 -0.261 0.000 1.182 227 T HN 0.652 nan 8.240 nan 0.000 0.495 228 T N 0.040 114.374 114.554 -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 -0.196 61.813 62.100 -0.151 0.000 1.292 228 T CB -0.393 68.430 68.868 -0.075 0.000 0.994 228 T HN 0.333 nan 8.240 nan 0.000 0.412 229 E N 2.199 122.404 120.200 0.008 0.000 2.404 229 E HA 0.349 4.699 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 -0.044 56.382 56.400 0.042 0.000 0.917 229 E CB 0.481 30.168 29.700 -0.022 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 -2.360 118.237 120.570 0.046 0.000 2.828 231 I HA 0.556 4.726 4.170 0.000 0.000 0.302 231 I C -0.696 175.432 176.117 0.017 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 3.276 123.475 120.200 -0.000 0.000 2.283 232 E HA 0.507 4.857 4.350 0.000 0.000 0.278 232 E C -0.823 175.590 176.600 -0.312 0.000 1.027 232 E CA -0.684 55.610 56.400 -0.177 0.000 0.843 232 E CB 2.264 31.858 29.700 -0.177 0.000 1.062 232 E HN 0.565 nan 8.360 nan 0.000 0.401 233 V N 0.422 120.044 119.914 -0.487 0.000 2.962 233 V HA 0.716 4.836 4.120 0.000 0.000 0.313 233 V C -0.876 174.775 176.094 -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 33.037 31.823 -0.750 0.000 1.028 233 V HN 0.889 nan 8.190 nan 0.000 0.430 234 H N 1.047 119.837 119.070 -0.468 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 0.068 0.000 1.342 234 H CA -1.365 54.556 56.048 -0.212 0.000 1.123 234 H CB 1.095 30.771 29.762 -0.143 0.000 1.851 234 H HN 0.728 nan 8.280 nan 0.000 0.531 235 M N 2.135 122.011 119.600 0.459 0.000 2.239 235 M HA 0.187 4.667 4.480 0.000 0.000 0.348 235 M C -1.991 174.493 176.300 0.306 0.000 1.239 235 M CA -1.138 54.388 55.300 0.377 0.000 1.114 235 M CB 0.278 33.057 32.600 0.298 0.000 1.641 235 M HN 0.572 nan 8.290 nan 0.000 0.453 236 P HA 0.350 nan 4.420 nan 0.000 0.335 236 P C -2.618 174.722 177.300 0.067 0.000 1.379 236 P CA -0.077 63.099 63.100 0.126 0.000 0.794 236 P CB -0.325 31.425 31.700 0.083 0.000 1.849 237 P HA 0.293 nan 4.420 nan 0.000 0.305 237 P C -1.474 175.818 177.300 -0.013 0.000 1.255 237 P CA -0.579 62.527 63.100 0.010 0.000 1.219 237 P CB 1.272 32.978 31.700 0.011 0.000 1.825 238 D N 0.290 120.676 120.400 -0.023 0.000 2.458 238 D HA 0.177 4.817 4.640 0.000 0.000 0.243 238 D C 0.057 176.327 176.300 -0.049 0.000 1.146 238 D CA 0.972 54.958 54.000 -0.024 0.000 0.877 238 D CB -0.172 40.626 40.800 -0.004 0.000 1.176 238 D HN 0.113 nan 8.370 nan 0.000 0.461 239 T N 4.027 118.511 114.554 -0.117 0.000 2.747 239 T HA 0.331 4.681 4.350 0.000 0.000 0.301 239 T C -2.304 172.319 174.700 -0.127 0.000 0.952 239 T CA -1.439 60.533 62.100 -0.213 0.000 0.983 239 T CB 0.928 69.449 68.868 -0.578 0.000 0.930 239 T HN 0.078 nan 8.240 nan 0.000 0.494 240 P HA 0.291 nan 4.420 nan 0.000 0.267 240 P C -0.636 176.596 177.300 -0.113 0.000 1.205 240 P CA -0.112 62.909 63.100 -0.131 0.000 0.765 240 P CB 0.446 32.094 31.700 -0.087 0.000 0.828 241 D N 2.036 122.370 120.400 -0.110 0.000 2.478 241 D HA 0.148 4.788 4.640 0.000 0.000 0.240 241 D C 0.695 176.954 176.300 -0.068 0.000 1.364 241 D CA -0.487 53.478 54.000 -0.058 0.000 0.987 241 D CB 0.920 41.718 40.800 -0.003 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 -0.056 0.000 2.235 242 R HA -0.025 4.315 4.340 0.000 0.000 0.213 242 R C 1.624 177.907 176.300 -0.028 0.000 1.059 242 R CA 1.320 57.393 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 1.908 176.597 174.700 -0.018 0.000 1.107 243 T CA 0.579 62.671 62.100 -0.013 0.000 1.118 243 T CB -0.160 68.706 68.868 -0.005 0.000 0.889 243 T HN 0.126 nan 8.240 nan 0.000 0.506 244 L N -0.470 120.739 121.223 -0.024 0.000 2.201 244 L HA 0.209 4.549 4.340 0.000 0.000 0.212 244 L C 1.317 178.163 176.870 -0.041 0.000 1.105 244 L CA 0.771 55.593 54.840 -0.030 0.000 0.775 244 L CB -0.447 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 -0.634 118.943 119.600 -0.038 0.000 2.363 245 M HA 0.322 4.802 4.480 0.000 0.000 0.343 245 M C -0.146 176.136 176.300 -0.029 0.000 1.165 245 M CA -0.131 55.145 55.300 -0.039 0.000 1.046 245 M CB 1.873 34.454 32.600 -0.031 0.000 1.648 245 M HN -0.010 nan 8.290 nan 0.000 0.452 246 S N 1.137 116.819 115.700 -0.030 0.000 2.564 246 S HA 0.563 5.033 4.470 0.000 0.000 0.274 246 S C -1.332 173.256 174.600 -0.020 0.000 1.124 246 S CA -1.247 56.940 58.200 -0.022 0.000 0.869 246 S CB 1.551 64.737 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 -0.409 175.583 176.000 -0.012 0.000 1.126 247 Q CA -0.052 55.744 55.803 -0.011 0.000 0.904 247 Q CB 0.069 28.803 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 -0.349 175.645 176.000 -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 1.793 117.488 115.700 -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 1.584 59.781 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 -0.424 174.476 174.900 -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 -0.451 118.247 118.700 -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 -0.012 0.000 1.397 251 N CA -0.509 52.538 53.050 -0.007 0.000 0.776 251 N CB 1.952 40.433 38.487 -0.009 0.000 1.576 251 N HN -0.144 nan 8.380 nan 0.000 0.592 252 V N 0.862 120.766 119.914 -0.017 0.000 2.384 252 V HA 0.325 4.445 4.120 0.000 0.000 0.287 252 V C -0.071 175.991 176.094 -0.052 0.000 1.020 252 V CA -0.606 61.677 62.300 -0.028 0.000 0.850 252 V CB 1.075 32.886 31.823 -0.020 0.000 0.987 252 V HN 0.574 nan 8.190 nan 0.000 0.436 253 K N 5.503 125.870 120.400 -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 -0.190 56.056 56.287 -0.069 0.000 0.891 253 K CB 0.796 33.267 32.500 -0.048 0.000 1.117 253 K HN 0.622 nan 8.250 nan 0.000 0.443 254 I N 4.287 124.776 120.570 -0.135 0.000 2.297 254 I HA 0.199 4.369 4.170 0.000 0.000 0.291 254 I C -0.368 175.679 176.117 -0.116 0.000 1.033 254 I CA -0.328 60.881 61.300 -0.152 0.000 1.253 254 I CB 1.646 39.477 38.000 -0.280 0.000 1.396 254 I HN 0.557 nan 8.210 nan 0.000 0.476 255 T N 6.086 120.595 114.554 -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 -0.045 0.000 0.997 255 T CA -0.642 61.425 62.100 -0.055 0.000 0.949 255 T CB 1.378 70.221 68.868 -0.041 0.000 0.941 255 T HN 0.501 nan 8.240 nan 0.000 0.457 256 V N 1.595 121.485 119.914 -0.041 0.000 2.427 256 V HA -0.073 4.047 4.120 0.000 0.000 0.248 256 V C 0.721 176.797 176.094 -0.029 0.000 1.051 256 V CA 0.973 63.257 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 0.806 119.489 118.700 -0.029 0.000 2.738 257 N HA -0.101 4.639 4.740 0.000 0.000 0.249 257 N C 0.737 176.226 175.510 -0.035 0.000 1.047 257 N CA 0.652 53.684 53.050 -0.030 0.000 0.707 257 N CB -1.590 36.879 38.487 -0.030 0.000 0.937 257 N HN 1.393 nan 8.380 nan 0.000 0.545 258 G N -0.986 107.797 108.800 -0.029 0.000 2.198 258 G HA2 -0.347 3.613 3.960 0.000 0.000 0.260 258 G HA3 -0.347 3.613 3.960 0.000 0.000 0.260 258 G C -0.127 174.751 174.900 -0.037 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 -0.968 118.809 119.800 -0.038 0.000 2.445 259 Q HA 0.668 5.008 4.340 0.000 0.000 0.281 259 Q C -0.548 175.443 176.000 -0.015 0.000 1.101 259 Q CA -0.720 55.055 55.803 -0.047 0.000 0.833 259 Q CB 1.610 30.300 28.738 -0.081 0.000 1.416 259 Q HN 0.157 nan 8.270 nan 0.000 0.451 260 T N 1.129 115.680 114.554 -0.005 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 0.037 0.000 0.981 260 T CA -0.410 61.703 62.100 0.023 0.000 0.956 260 T CB 0.412 69.295 68.868 0.025 0.000 0.936 260 T HN 0.190 nan 8.240 nan 0.000 0.463 261 V N 4.332 124.284 119.914 0.062 0.000 2.459 261 V HA 0.482 4.602 4.120 0.000 0.000 0.295 261 V C 0.325 176.504 176.094 0.140 0.000 1.029 261 V CA -1.016 61.338 62.300 0.090 0.000 0.874 261 V CB 1.713 33.583 31.823 0.077 0.000 0.985 261 V HN 0.697 nan 8.190 nan 0.000 0.438 262 R N 4.090 124.654 120.500 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 0.156 0.000 1.009 262 R CA -0.430 55.718 56.100 0.081 0.000 0.864 262 R CB 0.863 31.175 30.300 0.020 0.000 1.085 262 R HN 0.797 nan 8.270 nan 0.000 0.453 263 Y N 0.743 121.068 120.300 0.042 0.000 2.499 263 Y HA 0.616 5.166 4.550 0.000 0.000 0.347 263 Y C -1.375 174.565 175.900 0.066 0.000 0.987 263 Y CA -1.178 56.954 58.100 0.054 0.000 1.044 263 Y CB 1.733 40.209 38.460 0.025 0.000 1.245 263 Y HN 0.319 nan 8.280 nan 0.000 0.461 264 K N 3.591 124.096 120.400 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 0.153 0.000 0.958 264 K CA -0.478 55.860 56.287 0.086 0.000 0.806 264 K CB 1.931 34.450 32.500 0.031 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 4.885 4.570 0.000 0.000 0.319 265 c C 0.655 174.785 174.090 0.066 0.000 1.208 265 c CA -0.927 55.469 56.329 0.113 0.000 1.619 265 c CB 0.969 43.559 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 0.052 0.000 3.111 266 N HA 0.267 5.007 4.740 0.000 0.000 0.302 266 N C -0.718 174.810 175.510 0.031 0.000 1.317 266 N CA 0.218 53.288 53.050 0.033 0.000 1.151 266 N CB -0.361 38.142 38.487 0.027 0.000 1.456 266 N HN 0.677 nan 8.380 nan 0.000 0.547 267 c N -1.793 116.829 118.600 0.036 0.000 3.318 267 c HA 0.830 5.400 4.570 0.000 0.000 0.329 267 c C 1.036 175.145 174.090 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 0.443 nan 8.230 nan 0.000 0.449 268 G N -0.498 108.319 108.800 0.028 0.000 2.557 268 G HA2 0.561 4.521 3.960 0.000 0.000 0.292 268 G HA3 0.561 4.521 3.960 0.000 0.000 0.292 268 G C 0.515 175.435 174.900 0.032 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 -0.540 108.277 108.800 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 0.310 45.429 45.100 0.032 0.000 0.951 269 G HN 1.464 nan 8.290 nan 0.000 0.566 270 S N 2.697 118.435 115.700 0.062 0.000 4.183 270 S HA 0.192 4.662 4.470 0.000 0.000 0.195 270 S C 1.575 176.265 174.600 0.149 0.000 1.421 270 S CA 0.422 58.674 58.200 0.086 0.000 0.920 270 S CB -0.517 62.745 63.200 0.104 0.000 1.525 270 S HN 0.779 nan 8.310 nan 0.000 0.447 271 N N 1.466 120.221 118.700 0.092 0.000 2.398 271 N HA 0.006 4.746 4.740 0.000 0.000 0.188 271 N C 0.129 175.625 175.510 -0.023 0.000 1.122 271 N CA 0.038 53.157 53.050 0.115 0.000 0.866 271 N CB 0.589 39.117 38.487 0.069 0.000 0.970 271 N HN 0.557 nan 8.380 nan 0.000 0.462 272 E N -0.509 119.577 120.200 -0.191 0.000 2.314 272 E HA 0.595 4.945 4.350 0.000 0.000 0.272 272 E C -1.320 174.952 176.600 -0.546 0.000 0.884 272 E CA -0.843 55.313 56.400 -0.408 0.000 0.753 272 E CB 2.314 31.899 29.700 -0.191 0.000 1.213 272 E HN 0.266 nan 8.360 nan 0.000 0.432 273 G N 1.778 110.152 108.800 -0.709 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 -2.120 172.629 174.900 -0.252 0.000 1.586 273 G CA -0.942 43.916 45.100 -0.404 0.000 0.907 273 G HN 0.414 nan 8.290 nan 0.000 0.655 274 L N 1.911 123.103 121.223 -0.051 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 0.084 0.000 1.085 274 L CA -0.266 54.590 54.840 0.027 0.000 0.938 274 L CB 0.863 42.939 42.059 0.029 0.000 1.312 274 L HN 0.612 nan 8.230 nan 0.000 0.429 275 T N 1.165 115.815 114.554 0.161 0.000 2.882 275 T HA 0.209 4.559 4.350 0.000 0.000 0.287 275 T C 0.831 175.583 174.700 0.086 0.000 0.992 275 T CA 0.090 62.280 62.100 0.151 0.000 1.076 275 T CB 1.387 70.393 68.868 0.231 0.000 0.961 275 T HN 0.624 nan 8.240 nan 0.000 0.490 276 T N 2.436 117.024 114.554 0.057 0.000 3.023 276 T HA 0.266 4.616 4.350 0.000 0.000 0.253 276 T C 0.566 175.277 174.700 0.018 0.000 1.038 276 T CA 0.402 62.521 62.100 0.031 0.000 0.962 276 T CB -0.114 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 -0.727 113.838 114.554 0.020 0.000 2.916 277 T HA 0.615 4.965 4.350 0.000 0.000 0.292 277 T C -1.025 173.666 174.700 -0.016 0.000 1.064 277 T CA -0.911 61.190 62.100 0.002 0.000 1.011 277 T CB 1.428 70.299 68.868 0.006 0.000 1.152 277 T HN -0.158 nan 8.240 nan 0.000 0.510 278 D N 1.585 121.966 120.400 -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 0.314 54.278 54.000 -0.060 0.000 0.879 278 D CB 0.504 41.275 40.800 -0.049 0.000 1.195 278 D HN 0.300 nan 8.370 nan 0.000 0.443 279 K N 0.732 121.044 120.400 -0.146 0.000 2.426 279 K HA 0.610 4.930 4.320 0.000 0.000 0.251 279 K C -1.215 175.279 176.600 -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 35.130 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 -1.256 174.805 176.094 -0.055 0.000 1.042 280 V CA -0.874 61.377 62.300 -0.081 0.000 0.877 280 V CB 1.471 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 0.020 176.137 176.117 -0.001 0.000 1.040 281 I CA -0.542 60.754 61.300 -0.006 0.000 1.171 281 I CB 0.691 38.701 38.000 0.017 0.000 1.312 281 I HN 0.564 nan 8.210 nan 0.000 0.470 282 N N 5.681 124.383 118.700 0.003 0.000 2.482 282 N HA 0.196 4.936 4.740 0.000 0.000 0.260 282 N C 0.572 176.088 175.510 0.009 0.000 1.236 282 N CA 0.085 53.137 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 0.385 nan 8.380 nan 0.000 0.448 283 N N -1.483 117.221 118.700 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 -1.677 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 0.430 174.528 174.090 0.013 0.000 1.198 284 c CA -0.923 55.416 56.329 0.017 0.000 1.665 284 c CB 1.482 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 0.691 177.301 176.600 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 0.014 0.000 1.079 285 K HN 0.558 nan 8.250 nan 0.000 0.440 286 V N 3.114 123.035 119.914 0.011 0.000 2.469 286 V HA -0.244 3.876 4.120 0.000 0.000 0.251 286 V C 0.642 176.748 176.094 0.020 0.000 1.064 286 V CA 2.368 64.675 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 0.713 54.730 54.000 0.028 0.000 0.864 287 D CB -0.071 40.743 40.800 0.023 0.000 0.936 287 D HN 0.530 nan 8.370 nan 0.000 0.505 288 Q N -0.521 119.302 119.800 0.037 0.000 2.451 288 Q HA 0.087 4.427 4.340 0.000 0.000 0.206 288 Q C -0.180 175.859 176.000 0.064 0.000 0.947 288 Q CA 0.215 56.045 55.803 0.043 0.000 0.937 288 Q CB 0.393 29.152 28.738 0.036 0.000 1.025 288 Q HN 0.295 nan 8.270 nan 0.000 0.511 289 c N 0.218 118.862 118.600 0.072 0.000 2.454 289 c HA 0.449 5.019 4.570 0.000 0.000 0.336 289 c C -0.130 174.042 174.090 0.137 0.000 1.189 289 c CA -0.903 55.488 56.329 0.104 0.000 1.877 289 c CB 1.268 43.828 42.510 0.083 0.000 2.348 289 c HN 0.358 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 1.677 31.459 29.762 0.033 0.000 1.529 290 H HN 0.877 nan 8.280 nan 0.000 0.519 291 A N 3.452 126.079 122.820 -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 -0.252 0.000 1.054 291 A CA -0.076 51.871 52.037 -0.149 0.000 0.724 291 A CB 1.461 20.429 19.000 -0.054 0.000 1.267 291 A HN 0.813 nan 8.150 nan 0.000 0.418 292 A N 1.256 124.029 122.820 -0.079 0.000 2.520 292 A HA 0.648 4.968 4.320 0.000 0.000 0.298 292 A C -1.046 176.567 177.584 0.048 0.000 1.051 292 A CA -0.423 51.591 52.037 -0.038 0.000 0.690 292 A CB 1.189 20.182 19.000 -0.011 0.000 1.281 292 A HN 1.297 nan 8.150 nan 0.000 0.402 293 V N 2.562 122.546 119.914 0.118 0.000 2.461 293 V HA 0.555 4.675 4.120 0.000 0.000 0.275 293 V C 0.987 177.203 176.094 0.203 0.000 1.047 293 V CA 0.564 63.002 62.300 0.230 0.000 0.955 293 V CB 0.933 33.106 31.823 0.583 0.000 0.988 293 V HN 1.154 nan 8.190 nan 0.000 0.471 294 T N 1.627 116.249 114.554 0.114 0.000 2.919 294 T HA 0.676 5.026 4.350 0.000 0.000 0.282 294 T C -0.426 174.311 174.700 0.063 0.000 1.020 294 T CA -0.777 61.351 62.100 0.047 0.000 0.994 294 T CB 1.854 70.683 68.868 -0.064 0.000 1.180 294 T HN 0.752 nan 8.240 nan 0.000 0.566 295 N N -1.469 117.245 118.700 0.024 0.000 2.926 295 N HA 0.116 4.856 4.740 0.000 0.000 0.201 295 N C -0.378 175.185 175.510 0.089 0.000 1.419 295 N CA -0.568 52.519 53.050 0.061 0.000 0.838 295 N CB -1.574 36.967 38.487 0.090 0.000 1.534 295 N HN 0.838 nan 8.380 nan 0.000 0.569 296 H N 0.795 119.890 119.070 0.042 0.000 2.554 296 H HA -0.075 4.481 4.556 0.000 0.000 0.292 296 H C -0.381 174.962 175.328 0.025 0.000 1.066 296 H CA 0.781 56.850 56.048 0.035 0.000 1.206 296 H CB 0.335 30.110 29.762 0.021 0.000 1.351 296 H HN 0.325 nan 8.280 nan 0.000 0.598 297 K N 1.634 122.117 120.400 0.138 0.000 2.347 297 K HA 0.300 4.620 4.320 0.000 0.000 0.262 297 K C -0.653 175.983 176.600 0.061 0.000 1.052 297 K CA -0.697 55.627 56.287 0.062 0.000 0.946 297 K CB 1.236 33.755 32.500 0.032 0.000 1.220 297 K HN -0.060 nan 8.250 nan 0.000 0.450 298 K N 2.016 122.452 120.400 0.061 0.000 2.925 298 K HA -0.013 4.307 4.320 0.000 0.000 0.349 298 K C -1.678 175.053 176.600 0.219 0.000 1.309 298 K CA -0.408 55.940 56.287 0.102 0.000 1.066 298 K CB -0.222 32.347 32.500 0.115 0.000 1.327 298 K HN 0.350 nan 8.250 nan 0.000 0.436 299 W N 2.527 123.854 121.300 0.046 0.000 2.184 299 W HA 0.514 5.174 4.660 0.000 0.000 0.338 299 W C 0.590 177.120 176.519 0.020 0.000 1.257 299 W CA -0.010 57.352 57.345 0.028 0.000 1.243 299 W CB 0.800 30.267 29.460 0.011 0.000 1.122 299 W HN 0.550 nan 8.180 nan 0.000 0.585 300 Q N 1.734 121.608 119.800 0.122 0.000 2.377 300 Q HA 0.148 4.488 4.340 0.000 0.000 0.279 300 Q C -1.251 174.566 176.000 -0.305 0.000 1.049 300 Q CA -0.956 54.806 55.803 -0.068 0.000 0.825 300 Q CB 2.012 30.651 28.738 -0.166 0.000 1.401 300 Q HN 0.331 nan 8.270 nan 0.000 0.404 301 Y N 2.700 122.765 120.300 -0.393 0.000 2.712 301 Y HA -0.014 4.536 4.550 0.000 0.000 0.333 301 Y C 0.190 175.730 175.900 -0.601 0.000 1.225 301 Y CA 0.501 58.343 58.100 -0.431 0.000 1.499 301 Y CB 0.517 38.770 38.460 -0.345 0.000 1.288 301 Y HN 0.666 nan 8.280 nan 0.000 0.575 302 N N 4.465 122.381 118.700 -1.307 0.000 2.670 302 N HA -0.069 4.671 4.740 0.000 0.000 0.296 302 N C -0.978 173.845 175.510 -1.145 0.000 1.216 302 N CA 0.333 52.688 53.050 -1.159 0.000 1.123 302 N CB -0.489 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 2.604 117.837 115.700 -0.779 0.000 2.499 303 S HA 0.326 4.796 4.470 0.000 0.000 0.275 303 S C -1.375 173.164 174.600 -0.101 0.000 1.257 303 S CA -1.371 56.640 58.200 -0.316 0.000 1.050 303 S CB 0.882 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 0.490 63.608 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 -1.406 119.889 121.223 0.121 0.000 2.607 305 L HA 0.179 4.519 4.340 0.000 0.000 0.228 305 L C 0.524 177.490 176.870 0.160 0.000 1.123 305 L CA 0.028 54.973 54.840 0.175 0.000 0.890 305 L CB 0.250 42.458 42.059 0.249 0.000 1.103 305 L HN -0.268 nan 8.230 nan 0.000 0.468 306 V N 0.394 120.367 119.914 0.098 0.000 2.656 306 V HA 0.415 4.535 4.120 0.000 0.000 0.307 306 V C -2.098 174.017 176.094 0.035 0.000 1.051 306 V CA -1.524 60.818 62.300 0.070 0.000 0.893 306 V CB 2.001 33.831 31.823 0.011 0.000 0.999 306 V HN -0.035 nan 8.190 nan 0.000 0.426 307 P HA 0.279 nan 4.420 nan 0.000 0.274 307 P C -0.481 176.797 177.300 -0.036 0.000 1.237 307 P CA -0.583 62.514 63.100 -0.005 0.000 0.793 307 P CB 1.014 32.710 31.700 -0.007 0.000 0.977 308 R N 1.656 122.107 120.500 -0.082 0.000 2.641 308 R HA 0.098 4.438 4.340 0.000 0.000 0.269 308 R C 0.691 176.900 176.300 -0.151 0.000 1.074 308 R CA -0.447 55.541 56.100 -0.187 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 1.854 120.438 118.700 -0.195 0.000 2.452 309 N HA -0.033 4.707 4.740 0.000 0.000 0.266 309 N C 0.368 175.839 175.510 -0.064 0.000 1.175 309 N CA 0.329 53.328 53.050 -0.085 0.000 0.945 309 N CB 1.443 39.913 38.487 -0.028 0.000 1.063 309 N HN 0.675 nan 8.380 nan 0.000 0.472 310 A N 4.176 126.971 122.820 -0.042 0.000 1.933 310 A HA -0.170 4.150 4.320 0.000 0.000 0.218 310 A C 1.957 179.529 177.584 -0.020 0.000 1.175 310 A CA 1.415 53.429 52.037 -0.038 0.000 0.628 310 A CB -0.381 18.595 19.000 -0.041 0.000 0.814 310 A HN 0.878 nan 8.150 nan 0.000 0.444 311 E N -0.250 119.957 120.200 0.013 0.000 2.017 311 E HA -0.094 4.256 4.350 0.000 0.000 0.193 311 E C 0.425 177.029 176.600 0.007 0.000 0.997 311 E CA 0.888 57.305 56.400 0.027 0.000 0.804 311 E CB -0.346 29.408 29.700 0.090 0.000 0.757 311 E HN 0.664 nan 8.360 nan 0.000 0.448 312 L N -0.938 120.291 121.223 0.009 0.000 2.417 312 L HA 0.442 4.782 4.340 0.000 0.000 0.268 312 L C 0.908 177.756 176.870 -0.036 0.000 1.158 312 L CA -0.213 54.617 54.840 -0.016 0.000 0.819 312 L CB 0.919 42.970 42.059 -0.013 0.000 1.112 312 L HN -0.013 nan 8.230 nan 0.000 0.458 313 G N 0.508 109.288 108.800 -0.034 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 0.227 175.095 174.900 -0.054 0.000 1.864 313 G CA 0.075 45.151 45.100 -0.040 0.000 0.992 313 G HN 0.788 nan 8.290 nan 0.000 0.458 314 D N 0.890 121.266 120.400 -0.041 0.000 2.538 314 D HA 0.119 4.759 4.640 0.000 0.000 0.234 314 D C 0.373 176.656 176.300 -0.028 0.000 1.191 314 D CA -0.043 53.932 54.000 -0.042 0.000 0.828 314 D CB -0.022 40.759 40.800 -0.031 0.000 0.981 314 D HN 0.131 nan 8.370 nan 0.000 0.490 315 R N 1.511 121.998 120.500 -0.022 0.000 2.421 315 R HA 0.145 4.485 4.340 0.000 0.000 0.305 315 R C 0.509 176.826 176.300 0.028 0.000 1.039 315 R CA 0.402 56.509 56.100 0.012 0.000 1.003 315 R CB 0.567 30.884 30.300 0.027 0.000 0.959 315 R HN 0.113 nan 8.270 nan 0.000 0.427 316 K N 0.281 120.695 120.400 0.023 0.000 2.551 316 K HA 0.585 4.905 4.320 0.000 0.000 0.269 316 K C -0.841 175.706 176.600 -0.089 0.000 0.949 316 K CA -1.102 55.165 56.287 -0.034 0.000 0.849 316 K CB 1.915 34.381 32.500 -0.058 0.000 1.411 316 K HN 0.521 nan 8.250 nan 0.000 0.432 317 G N 0.859 109.460 108.800 -0.333 0.000 2.735 317 G HA2 0.705 4.665 3.960 0.000 0.000 0.301 317 G HA3 0.705 4.665 3.960 0.000 0.000 0.301 317 G C -1.539 173.056 174.900 -0.508 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 -1.283 118.873 120.400 -0.407 0.000 2.498 318 K HA 0.679 4.999 4.320 0.000 0.000 0.254 318 K C -1.202 175.246 176.600 -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 34.744 32.500 -0.192 0.000 1.301 318 K HN 0.729 nan 8.250 nan 0.000 0.432 319 I N -1.797 118.650 120.570 -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 -0.110 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 -0.067 0.000 1.239 319 I HN 0.560 nan 8.210 nan 0.000 0.421 320 H N 5.103 124.157 119.070 -0.028 0.000 2.707 320 H HA 0.515 5.071 4.556 0.000 0.000 0.359 320 H C -0.261 175.028 175.328 -0.065 0.000 1.113 320 H CA 0.203 56.224 56.048 -0.044 0.000 1.422 320 H CB 1.528 31.268 29.762 -0.037 0.000 1.443 320 H HN 0.709 nan 8.280 nan 0.000 0.591 321 I N 0.671 121.255 120.570 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 2.532 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 -0.727 176.225 177.300 -0.580 0.000 1.271 322 P CA 0.032 62.760 63.100 -0.619 0.000 0.795 322 P CB 0.208 31.297 31.700 -1.019 0.000 1.101 323 F N -3.909 115.999 119.950 -0.070 0.000 2.905 323 F HA -0.140 4.388 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 -0.509 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 0.265 nan 4.420 nan 0.000 0.274 324 P C 0.128 177.532 177.300 0.172 0.000 1.237 324 P CA -0.474 62.693 63.100 0.113 0.000 0.793 324 P CB 1.478 33.188 31.700 0.017 0.000 0.977 325 L N 1.711 123.021 121.223 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 55.156 54.840 -0.063 0.000 0.855 325 L CB -0.334 41.646 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 -1.103 176.442 177.584 -0.064 0.000 1.073 326 A CA -0.752 51.253 52.037 -0.053 0.000 0.700 326 A CB 1.005 19.991 19.000 -0.023 0.000 1.296 326 A HN 0.849 nan 8.150 nan 0.000 0.405 327 N N 0.194 118.867 118.700 -0.044 0.000 2.442 327 N HA 0.444 5.184 4.740 0.000 0.000 0.265 327 N C -0.009 175.484 175.510 -0.028 0.000 1.138 327 N CA -0.070 52.957 53.050 -0.038 0.000 0.956 327 N CB 1.323 39.793 38.487 -0.028 0.000 1.067 327 N HN 0.818 nan 8.380 nan 0.000 0.474 328 V N -0.681 119.216 119.914 -0.028 0.000 3.204 328 V HA 0.694 4.814 4.120 0.000 0.000 0.308 328 V C -0.117 175.969 176.094 -0.013 0.000 1.324 328 V CA -0.848 61.441 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 0.083 114.634 114.554 -0.006 0.000 2.841 329 T HA 0.589 4.939 4.350 0.000 0.000 0.283 329 T C -0.974 173.729 174.700 0.004 0.000 1.000 329 T CA -0.094 62.004 62.100 -0.003 0.000 0.977 329 T CB 0.928 69.794 68.868 -0.004 0.000 0.979 329 T HN 0.935 nan 8.240 nan 0.000 0.446 330 c N 4.782 123.388 118.600 0.009 0.000 2.351 330 c HA 0.618 5.188 4.570 0.000 0.000 0.326 330 c C 1.021 175.121 174.090 0.017 0.000 1.272 330 c CA -1.011 55.335 56.329 0.029 0.000 1.650 330 c CB 0.823 43.362 42.510 0.049 0.000 2.257 330 c HN 0.928 nan 8.230 nan 0.000 0.505 331 R N 1.503 122.007 120.500 0.007 0.000 3.212 331 R HA -0.035 4.305 4.340 0.000 0.000 0.346 331 R C -0.031 176.221 176.300 -0.079 0.000 0.789 331 R CA 0.862 56.924 56.100 -0.062 0.000 1.294 331 R CB -0.513 29.715 30.300 -0.120 0.000 0.938 331 R HN 0.678 nan 8.270 nan 0.000 0.466 332 V N -1.985 117.835 119.914 -0.157 0.000 3.304 332 V HA 0.526 4.646 4.120 0.000 0.000 0.287 332 V C -2.524 173.459 176.094 -0.185 0.000 1.640 332 V CA -1.000 61.221 62.300 -0.133 0.000 1.051 332 V CB 2.556 34.320 31.823 -0.099 0.000 1.175 332 V HN 0.823 nan 8.190 nan 0.000 0.475 333 P HA 0.642 nan 4.420 nan 0.000 0.339 333 P C -1.659 175.595 177.300 -0.077 0.000 0.968 333 P CA -0.378 62.649 63.100 -0.122 0.000 0.811 333 P CB 2.874 34.512 31.700 -0.104 0.000 1.284 334 K N -1.719 118.649 120.400 -0.054 0.000 2.315 334 K HA 0.820 5.140 4.320 0.000 0.000 0.264 334 K C -1.483 175.112 176.600 -0.007 0.000 0.928 334 K CA -0.491 55.780 56.287 -0.026 0.000 0.768 334 K CB 1.379 33.870 32.500 -0.015 0.000 1.477 334 K HN 0.606 nan 8.250 nan 0.000 0.363 335 A N 0.004 122.828 122.820 0.006 0.000 2.791 335 A HA 0.797 5.117 4.320 0.000 0.000 0.309 335 A C -1.305 176.298 177.584 0.032 0.000 1.200 335 A CA -0.128 51.920 52.037 0.017 0.000 0.635 335 A CB 1.282 20.270 19.000 -0.020 0.000 1.393 335 A HN 0.807 nan 8.150 nan 0.000 0.557 336 R N -1.240 119.277 120.500 0.028 0.000 3.014 336 R HA 0.776 5.116 4.340 0.000 0.000 0.262 336 R C -1.118 175.285 176.300 0.172 0.000 1.066 336 R CA -0.356 55.799 56.100 0.093 0.000 0.939 336 R CB 0.709 31.076 30.300 0.112 0.000 1.372 336 R HN 0.863 nan 8.270 nan 0.000 0.431 337 N N -1.161 117.730 118.700 0.319 0.000 3.308 337 N HA 0.671 5.411 4.740 0.000 0.000 0.276 337 N C -2.981 172.800 175.510 0.452 0.000 1.533 337 N CA -0.929 52.489 53.050 0.614 0.000 0.878 337 N CB 2.492 41.410 38.487 0.718 0.000 1.566 337 N HN 0.603 nan 8.380 nan 0.000 0.546 338 P HA 0.612 nan 4.420 nan 0.000 0.339 338 P C -1.400 175.782 177.300 -0.197 0.000 0.968 338 P CA -0.015 63.107 63.100 0.037 0.000 0.811 338 P CB 1.718 33.392 31.700 -0.042 0.000 1.284 339 T N -1.817 112.622 114.554 -0.192 0.000 2.572 339 T HA 0.738 5.088 4.350 0.000 0.000 0.274 339 T C -0.304 174.257 174.700 -0.231 0.000 0.949 339 T CA -0.251 61.717 62.100 -0.222 0.000 1.126 339 T CB 0.779 69.560 68.868 -0.145 0.000 1.478 339 T HN 0.658 nan 8.240 nan 0.000 0.492 340 V N -0.408 119.344 119.914 -0.270 0.000 3.280 340 V HA 0.717 4.837 4.120 0.000 0.000 0.307 340 V C -1.864 173.921 176.094 -0.515 0.000 1.779 340 V CA 0.000 62.096 62.300 -0.341 0.000 0.962 340 V CB 1.089 32.704 31.823 -0.347 0.000 1.014 340 V HN 1.375 nan 8.190 nan 0.000 0.486 341 T N -0.298 113.938 114.554 -0.530 0.000 2.908 341 T HA 0.853 5.203 4.350 0.000 0.000 0.290 341 T C -1.175 173.211 174.700 -0.523 0.000 1.034 341 T CA -0.414 61.381 62.100 -0.508 0.000 1.010 341 T CB 1.511 70.227 68.868 -0.253 0.000 1.068 341 T HN 0.831 nan 8.240 nan 0.000 0.481 342 Y N -0.320 119.929 120.300 -0.085 0.000 2.549 342 Y HA 0.762 5.312 4.550 0.000 0.000 0.339 342 Y C 0.845 176.704 175.900 -0.068 0.000 1.053 342 Y CA -1.060 56.988 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 -1.921 172.994 174.900 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 1.299 121.705 120.400 0.009 0.000 2.361 344 K HA 0.028 4.348 4.320 0.000 0.000 0.283 344 K C 0.325 176.922 176.600 -0.005 0.000 1.078 344 K CA 0.225 56.514 56.287 0.002 0.000 1.041 344 K CB -0.243 32.258 32.500 0.002 0.000 0.932 344 K HN 0.539 nan 8.250 nan 0.000 0.462 345 N N 2.673 121.369 118.700 -0.007 0.000 2.725 345 N HA -0.253 4.487 4.740 0.000 0.000 0.249 345 N C -0.931 174.561 175.510 -0.031 0.000 1.103 345 N CA 1.058 54.101 53.050 -0.011 0.000 0.707 345 N CB -0.711 37.774 38.487 -0.003 0.000 1.043 345 N HN 0.755 nan 8.380 nan 0.000 0.553 346 Q N 0.028 119.806 119.800 -0.037 0.000 2.315 346 Q HA 0.580 4.920 4.340 0.000 0.000 0.273 346 Q C -1.797 174.164 176.000 -0.066 0.000 1.053 346 Q CA -0.563 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 5.475 125.300 119.914 -0.149 0.000 2.540 347 V HA 0.589 4.709 4.120 0.000 0.000 0.302 347 V C -1.302 174.644 176.094 -0.246 0.000 1.035 347 V CA -0.572 61.601 62.300 -0.213 0.000 0.873 347 V CB 1.646 33.170 31.823 -0.497 0.000 0.992 347 V HN 0.727 nan 8.190 nan 0.000 0.428 348 I N 7.491 127.917 120.570 -0.239 0.000 2.382 348 I HA 0.524 4.694 4.170 0.000 0.000 0.286 348 I C -0.065 175.892 176.117 -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 6.754 126.193 119.600 -0.268 0.000 2.311 349 M HA 0.497 4.977 4.480 0.000 0.000 0.325 349 M C -0.943 175.195 176.300 -0.271 0.000 1.061 349 M CA -0.512 54.617 55.300 -0.284 0.000 0.957 349 M CB 1.966 34.372 32.600 -0.323 0.000 1.646 349 M HN 0.358 nan 8.290 nan 0.000 0.434 350 L N 5.257 126.343 121.223 -0.229 0.000 2.288 350 L HA 0.426 4.766 4.340 0.000 0.000 0.283 350 L C -0.864 175.833 176.870 -0.289 0.000 1.072 350 L CA -0.337 54.369 54.840 -0.224 0.000 0.862 350 L CB 0.179 42.214 42.059 -0.040 0.000 1.245 350 L HN 0.580 nan 8.230 nan 0.000 0.432 351 L N 3.870 124.826 121.223 -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 -0.386 0.000 1.099 351 L CA -0.147 54.405 54.840 -0.481 0.000 0.828 351 L CB 0.217 41.883 42.059 -0.656 0.000 1.150 351 L HN 0.427 nan 8.230 nan 0.000 0.442 352 Y N 3.726 124.013 120.300 -0.022 0.000 2.837 352 Y HA 0.298 4.848 4.550 0.000 0.000 0.356 352 Y C -1.943 174.006 175.900 0.082 0.000 1.035 352 Y CA -2.195 55.917 58.100 0.020 0.000 1.165 352 Y CB 0.405 38.866 38.460 0.001 0.000 1.147 352 Y HN 0.437 nan 8.280 nan 0.000 0.628 353 P HA 0.167 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 -0.192 62.952 63.100 0.072 0.000 0.789 353 P CB 1.805 33.570 31.700 0.109 0.000 0.933 354 D N 0.077 120.351 120.400 -0.210 0.000 2.354 354 D HA 0.016 4.656 4.640 0.000 0.000 0.209 354 D C 0.720 177.002 176.300 -0.030 0.000 1.015 354 D CA 0.929 54.864 54.000 -0.109 0.000 0.867 354 D CB 0.219 41.016 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 0.303 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 54.222 56.048 0.034 0.000 1.132 355 H CB 0.111 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 -0.564 176.981 177.300 0.409 0.000 1.185 356 P CA 0.605 63.871 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 4.331 119.032 114.554 0.246 0.000 2.840 357 T HA 0.340 4.690 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 -0.557 61.455 62.100 -0.147 0.000 0.964 357 T CB 0.774 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 4.466 125.264 121.223 -0.708 0.000 2.361 358 L HA 0.556 4.896 4.340 0.000 0.000 0.278 358 L C -0.746 175.889 176.870 -0.391 0.000 1.113 358 L CA -0.424 53.823 54.840 -0.989 0.000 0.849 358 L CB 0.283 41.420 42.059 -1.536 0.000 1.155 358 L HN 0.590 nan 8.230 nan 0.000 0.452 359 L N 5.813 126.959 121.223 -0.128 0.000 2.287 359 L HA 0.724 5.064 4.340 0.000 0.000 0.287 359 L C -0.407 176.478 176.870 0.025 0.000 1.022 359 L CA 0.253 55.190 54.840 0.162 0.000 0.814 359 L CB 1.467 43.743 42.059 0.361 0.000 1.217 359 L HN 0.805 nan 8.230 nan 0.000 0.420 360 S N 3.704 119.441 115.700 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 1.577 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 -0.868 119.353 120.300 -0.133 0.000 2.581 361 Y HA 0.866 5.416 4.550 0.000 0.000 0.337 361 Y C -0.865 175.018 175.900 -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 39.676 38.460 -0.034 0.000 1.318 361 Y HN 1.077 nan 8.280 nan 0.000 0.459 362 R N 0.803 121.415 120.500 0.185 0.000 2.643 362 R HA 0.536 4.876 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 -1.002 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 2.224 120.971 118.700 0.079 0.000 2.530 363 N HA 0.158 4.898 4.740 0.000 0.000 0.273 363 N C 0.046 175.575 175.510 0.032 0.000 1.173 363 N CA -0.054 53.023 53.050 0.044 0.000 0.967 363 N CB 0.945 39.460 38.487 0.047 0.000 1.109 363 N HN 0.648 nan 8.380 nan 0.000 0.453 364 M N 1.001 120.607 119.600 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 0.063 32.671 32.600 0.014 0.000 1.580 364 M HN 0.534 nan 8.290 nan 0.000 0.464 365 G N -0.277 108.554 108.800 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 0.222 175.147 174.900 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 0.604 177.221 176.600 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 0.621 120.840 120.200 0.032 0.000 2.103 367 E HA 0.090 4.440 4.350 0.000 0.000 0.254 367 E C -1.948 174.676 176.600 0.040 0.000 0.940 367 E CA -2.038 54.381 56.400 0.032 0.000 0.771 367 E CB 1.056 30.773 29.700 0.030 0.000 1.153 367 E HN 0.130 nan 8.360 nan 0.000 0.428 368 P HA -0.120 nan 4.420 nan 0.000 0.217 368 P C 0.103 177.443 177.300 0.066 0.000 1.151 368 P CA 0.597 63.732 63.100 0.058 0.000 0.828 368 P CB 0.003 31.740 31.700 0.061 0.000 0.788 369 N N -1.153 117.582 118.700 0.057 0.000 2.667 369 N HA -0.253 4.487 4.740 0.000 0.000 0.263 369 N C -0.820 174.694 175.510 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 1.430 121.681 120.300 -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 0.445 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 -1.176 0.000 2.372 371 Q HA 0.343 4.683 4.340 0.000 0.000 0.273 371 Q C -1.337 173.878 176.000 -1.309 0.000 1.078 371 Q CA -0.887 54.257 55.803 -1.098 0.000 0.806 371 Q CB 2.440 30.587 28.738 -0.984 0.000 1.332 371 Q HN 0.877 nan 8.270 nan 0.000 0.435 372 E N -0.178 119.577 120.200 -0.742 0.000 2.356 372 E HA 0.675 5.025 4.350 0.000 0.000 0.275 372 E C -1.265 175.215 176.600 -0.199 0.000 0.904 372 E CA -0.903 55.224 56.400 -0.454 0.000 0.757 372 E CB 2.364 31.879 29.700 -0.309 0.000 1.232 372 E HN 0.511 nan 8.360 nan 0.000 0.442 373 E N 1.537 121.657 120.200 -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 30.676 29.700 0.063 0.000 1.222 373 E HN 0.514 nan 8.360 nan 0.000 0.423 374 W N 2.550 123.889 121.300 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 1.442 30.929 29.460 0.045 0.000 1.264 374 W HN 0.287 nan 8.180 nan 0.000 0.474 375 V N 6.761 126.869 119.914 0.323 0.000 2.389 375 V HA -0.002 4.118 4.120 0.000 0.000 0.264 375 V C 0.931 177.186 176.094 0.267 0.000 1.049 375 V CA -0.395 62.083 62.300 0.296 0.000 0.932 375 V CB 0.944 33.012 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 0.888 177.300 176.300 0.188 0.000 1.094 376 M CA 1.460 56.875 55.300 0.193 0.000 1.161 376 M CB -0.516 32.187 32.600 0.172 0.000 1.358 376 M HN 0.697 nan 8.290 nan 0.000 0.446 377 H N -0.144 118.982 119.070 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 1.461 31.251 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 -0.089 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 2.922 123.203 120.400 -0.198 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 1.704 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 3.514 123.610 120.200 -0.173 0.000 2.167 380 E HA 0.223 4.573 4.350 0.000 0.000 0.284 380 E C -0.893 175.613 176.600 -0.156 0.000 1.016 380 E CA -0.738 55.555 56.400 -0.178 0.000 0.817 380 E CB 1.210 30.825 29.700 -0.141 0.000 1.080 380 E HN 0.403 nan 8.360 nan 0.000 0.397 381 V N 2.006 121.807 119.914 -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 4.575 125.645 121.223 -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 -0.050 114.421 114.554 -0.140 0.000 2.780 384 T HA 0.543 4.893 4.350 0.000 0.000 0.294 384 T C -0.162 174.497 174.700 -0.068 0.000 0.949 384 T CA -0.690 61.362 62.100 -0.081 0.000 1.074 384 T CB 0.734 69.576 68.868 -0.042 0.000 0.910 384 T HN 0.207 nan 8.240 nan 0.000 0.501 385 V N 7.209 127.087 119.914 -0.059 0.000 2.334 385 V HA 0.353 4.473 4.120 0.000 0.000 0.267 385 V C -1.725 174.364 176.094 -0.009 0.000 1.040 385 V CA -1.734 60.542 62.300 -0.040 0.000 0.866 385 V CB 0.470 32.267 31.823 -0.043 0.000 1.019 385 V HN 0.827 nan 8.190 nan 0.000 0.468 386 P HA 0.236 nan 4.420 nan 0.000 0.277 386 P C 0.968 178.300 177.300 0.054 0.000 1.271 386 P CA -0.254 62.861 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 0.152 114.748 114.554 0.070 0.000 2.699 387 T HA -0.176 4.174 4.350 0.000 0.000 0.268 387 T C 1.358 176.160 174.700 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 68.338 68.868 0.074 0.000 0.862 387 T HN 0.528 nan 8.240 nan 0.000 0.446 388 E N 0.437 120.719 120.200 0.137 0.000 2.204 388 E HA 0.323 4.673 4.350 0.000 0.000 0.194 388 E C 1.156 177.876 176.600 0.200 0.000 0.989 388 E CA 0.559 57.060 56.400 0.170 0.000 0.824 388 E CB -0.212 29.550 29.700 0.103 0.000 0.756 388 E HN 0.599 nan 8.360 nan 0.000 0.477 389 G N -0.296 108.524 108.800 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 -1.689 173.053 174.900 -0.263 0.000 1.274 389 G CA -0.686 44.203 45.100 -0.352 0.000 0.874 389 G HN 0.122 nan 8.290 nan 0.000 0.631 390 L N 0.229 121.261 121.223 -0.319 0.000 2.385 390 L HA 0.828 5.168 4.340 0.000 0.000 0.273 390 L C -0.021 176.780 176.870 -0.116 0.000 0.990 390 L CA -0.672 54.100 54.840 -0.114 0.000 0.821 390 L CB 1.845 43.900 42.059 -0.008 0.000 1.279 390 L HN 0.754 nan 8.230 nan 0.000 0.412 391 E N 3.951 124.131 120.200 -0.033 0.000 2.133 391 E HA 0.560 4.910 4.350 0.000 0.000 0.274 391 E C -1.741 174.928 176.600 0.116 0.000 0.930 391 E CA -0.637 55.755 56.400 -0.013 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 3.756 123.766 119.914 0.161 0.000 2.487 392 V HA 0.341 4.461 4.120 0.000 0.000 0.298 392 V C -0.301 175.846 176.094 0.088 0.000 1.028 392 V CA -0.741 61.702 62.300 0.237 0.000 0.860 392 V CB 1.911 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 4.835 119.433 114.554 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 0.838 69.684 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 56.868 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 5.082 113.619 108.800 -0.439 0.000 2.574 395 G HA2 -0.430 3.530 3.960 0.000 0.000 0.286 395 G HA3 -0.430 3.530 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 0.975 45.802 45.100 -0.455 0.000 0.979 395 G HN 0.690 nan 8.290 nan 0.000 0.557 396 N N 1.825 120.420 118.700 -0.176 0.000 2.461 396 N HA 0.084 4.824 4.740 0.000 0.000 0.188 396 N C 0.543 176.007 175.510 -0.078 0.000 1.134 396 N CA 0.045 53.037 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 1.656 120.300 118.700 -0.094 0.000 2.444 397 N HA 0.019 4.759 4.740 0.000 0.000 0.255 397 N C 0.052 175.485 175.510 -0.128 0.000 1.255 397 N CA 0.277 53.287 53.050 -0.067 0.000 0.933 397 N CB 0.631 39.109 38.487 -0.016 0.000 1.143 397 N HN 0.117 nan 8.380 nan 0.000 0.453 398 E N 1.785 121.928 120.200 -0.095 0.000 2.392 398 E HA 0.123 4.473 4.350 0.000 0.000 0.264 398 E C -1.913 174.556 176.600 -0.219 0.000 1.024 398 E CA -1.259 55.081 56.400 -0.100 0.000 0.903 398 E CB 0.011 29.694 29.700 -0.029 0.000 0.963 398 E HN 0.344 nan 8.360 nan 0.000 0.432 399 P HA -0.023 nan 4.420 nan 0.000 0.265 399 P C -0.839 176.357 177.300 -0.173 0.000 1.193 399 P CA 0.347 63.317 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 1.419 121.693 120.300 -0.043 0.000 2.299 400 Y HA 0.383 4.933 4.550 0.000 0.000 0.326 400 Y C 1.245 176.916 175.900 -0.381 0.000 1.164 400 Y CA -0.220 57.754 58.100 -0.210 0.000 1.234 400 Y CB 0.908 39.251 38.460 -0.194 0.000 1.219 400 Y HN 0.193 nan 8.280 nan 0.000 0.497 401 K N 2.848 123.013 120.400 -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 1.438 33.664 32.500 -0.457 0.000 1.120 401 K HN 0.532 nan 8.250 nan 0.000 0.428 402 Y N 1.140 121.166 120.300 -0.456 0.000 2.425 402 Y HA 0.454 5.004 4.550 0.000 0.000 0.344 402 Y C -0.556 175.086 175.900 -0.431 0.000 0.969 402 Y CA -0.751 57.184 58.100 -0.275 0.000 1.052 402 Y CB 1.601 39.977 38.460 -0.139 0.000 1.215 402 Y HN 0.391 nan 8.280 nan 0.000 0.451 403 W N 2.740 124.091 121.300 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 55.531 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 -0.249 177.094 177.300 0.072 0.000 1.231 404 P CA -0.217 62.935 63.100 0.087 0.000 0.790 404 P CB 0.984 32.725 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