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 3k5c_1_C DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAGFP XXXXXXXASV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYN 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.657 176.600 0.095 0.000 1.382 1 E CA 0.000 56.446 56.400 0.076 0.000 0.976 1 E CB 0.000 29.747 29.700 0.078 0.000 0.812 2 M N 0.930 120.574 119.600 0.074 0.000 2.331 2 M HA 0.186 4.668 4.480 0.003 0.000 0.266 2 M C 0.348 176.673 176.300 0.043 0.000 1.055 2 M CA 0.151 55.499 55.300 0.080 0.000 1.048 2 M CB 1.514 34.169 32.600 0.092 0.000 1.460 2 M HN -0.190 nan 8.290 nan 0.000 0.519 3 V N 2.593 122.519 119.914 0.020 0.000 2.694 3 V HA -0.105 4.017 4.120 0.003 0.000 0.306 3 V C 0.671 176.743 176.094 -0.037 0.000 1.054 3 V CA 1.023 63.316 62.300 -0.011 0.000 1.161 3 V CB 0.382 32.190 31.823 -0.025 0.000 0.916 3 V HN 0.621 nan 8.190 nan 0.000 0.490 4 D N 3.092 123.465 120.400 -0.046 0.000 2.981 4 D HA -0.185 4.457 4.640 0.003 0.000 0.223 4 D C 0.907 177.157 176.300 -0.084 0.000 1.151 4 D CA 1.112 55.074 54.000 -0.063 0.000 0.827 4 D CB -0.963 39.795 40.800 -0.069 0.000 1.101 4 D HN 0.869 nan 8.370 nan 0.000 0.426 5 N N 0.129 118.794 118.700 -0.058 0.000 2.383 5 N HA 0.036 4.778 4.740 0.003 0.000 0.192 5 N C 0.380 175.875 175.510 -0.026 0.000 1.141 5 N CA 0.172 53.190 53.050 -0.054 0.000 0.851 5 N CB -0.057 38.453 38.487 0.038 0.000 0.976 5 N HN 0.411 nan 8.380 nan 0.000 0.465 6 L N 0.253 121.451 121.223 -0.042 0.000 2.334 6 L HA 0.578 4.920 4.340 0.003 0.000 0.276 6 L C 0.230 177.025 176.870 -0.125 0.000 1.014 6 L CA -0.865 53.941 54.840 -0.057 0.000 0.815 6 L CB 1.538 43.602 42.059 0.008 0.000 1.268 6 L HN -0.068 nan 8.230 nan 0.000 0.428 7 R N 0.994 121.262 120.500 -0.387 0.000 2.855 7 R HA 0.871 5.213 4.340 0.003 0.000 0.266 7 R C -0.707 175.095 176.300 -0.830 0.000 1.034 7 R CA -0.962 54.830 56.100 -0.513 0.000 0.944 7 R CB 2.202 32.218 30.300 -0.474 0.000 1.219 7 R HN 0.827 nan 8.270 nan 0.000 0.474 8 G N 0.699 109.225 108.800 -0.457 0.000 2.519 8 G HA2 0.301 4.263 3.960 0.003 0.000 0.292 8 G HA3 0.301 4.263 3.960 0.003 0.000 0.292 8 G C -1.499 173.359 174.900 -0.070 0.000 1.507 8 G CA -0.707 44.247 45.100 -0.244 0.000 0.806 8 G HN 0.103 nan 8.290 nan 0.000 0.523 9 K N 0.610 121.041 120.400 0.051 0.000 2.144 9 K HA 0.490 4.812 4.320 0.003 0.000 0.270 9 K C 0.665 177.237 176.600 -0.046 0.000 1.005 9 K CA -0.487 55.807 56.287 0.011 0.000 0.932 9 K CB 1.671 34.193 32.500 0.037 0.000 1.021 9 K HN 0.492 nan 8.250 nan 0.000 0.462 10 S N 0.560 116.236 115.700 -0.040 0.000 2.575 10 S HA 0.160 4.632 4.470 0.003 0.000 0.295 10 S C 1.221 175.809 174.600 -0.020 0.000 1.267 10 S CA 1.351 59.529 58.200 -0.037 0.000 1.074 10 S CB -0.544 62.652 63.200 -0.006 0.000 0.829 10 S HN 0.794 nan 8.310 nan 0.000 0.497 11 G N 4.126 112.915 108.800 -0.019 0.000 2.184 11 G HA2 -0.260 3.702 3.960 0.003 0.000 0.264 11 G HA3 -0.260 3.702 3.960 0.003 0.000 0.264 11 G C 0.450 175.368 174.900 0.031 0.000 0.975 11 G CA 0.698 45.806 45.100 0.014 0.000 0.642 11 G HN 0.731 nan 8.290 nan 0.000 0.536 12 Q N -0.100 119.722 119.800 0.037 0.000 2.179 12 Q HA 0.471 4.813 4.340 0.003 0.000 0.213 12 Q C 0.989 177.157 176.000 0.279 0.000 0.833 12 Q CA 0.262 56.144 55.803 0.131 0.000 0.990 12 Q CB 1.233 30.023 28.738 0.088 0.000 1.132 12 Q HN 1.655 nan 8.270 nan 0.000 0.493 13 G N 0.749 109.606 108.800 0.095 0.000 2.675 13 G HA2 -0.227 3.735 3.960 0.003 0.000 0.686 13 G HA3 -0.227 3.735 3.960 0.003 0.000 0.686 13 G C -1.251 173.620 174.900 -0.048 0.000 1.215 13 G CA -1.017 44.114 45.100 0.052 0.000 0.777 13 G HN 0.151 nan 8.290 nan 0.000 0.638 14 Y N 0.501 120.788 120.300 -0.022 0.000 2.308 14 Y HA 0.611 5.162 4.550 0.003 0.000 0.329 14 Y C 0.895 176.749 175.900 -0.077 0.000 1.111 14 Y CA 0.181 58.229 58.100 -0.087 0.000 1.179 14 Y CB 1.207 39.610 38.460 -0.095 0.000 1.201 14 Y HN 0.757 nan 8.280 nan 0.000 0.483 15 Y N 0.305 120.663 120.300 0.096 0.000 2.536 15 Y HA 0.802 5.354 4.550 0.003 0.000 0.347 15 Y C -1.531 174.406 175.900 0.063 0.000 1.000 15 Y CA -1.817 56.304 58.100 0.035 0.000 1.051 15 Y CB 0.849 39.366 38.460 0.095 0.000 1.259 15 Y HN 0.410 nan 8.280 nan 0.000 0.468 16 V N 1.785 121.842 119.914 0.238 0.000 2.769 16 V HA 0.412 4.534 4.120 0.003 0.000 0.312 16 V C -0.697 175.527 176.094 0.216 0.000 1.061 16 V CA -0.857 61.543 62.300 0.167 0.000 0.931 16 V CB 1.776 33.629 31.823 0.050 0.000 1.010 16 V HN 0.993 nan 8.190 nan 0.000 0.433 17 E N 5.155 125.481 120.200 0.211 0.000 2.338 17 E HA 0.479 4.831 4.350 0.003 0.000 0.272 17 E C -0.838 175.813 176.600 0.085 0.000 1.029 17 E CA -0.233 56.270 56.400 0.173 0.000 0.872 17 E CB 0.878 30.700 29.700 0.203 0.000 1.015 17 E HN 0.688 nan 8.360 nan 0.000 0.417 18 M N 2.026 121.661 119.600 0.057 0.000 2.631 18 M HA 0.322 4.804 4.480 0.003 0.000 0.288 18 M C -0.696 175.619 176.300 0.025 0.000 1.260 18 M CA -0.964 54.344 55.300 0.013 0.000 0.842 18 M CB 2.491 35.076 32.600 -0.025 0.000 1.743 18 M HN 0.545 nan 8.290 nan 0.000 0.461 19 T N -0.337 114.226 114.554 0.016 0.000 2.863 19 T HA 0.811 5.162 4.350 0.003 0.000 0.285 19 T C -0.655 174.062 174.700 0.029 0.000 1.009 19 T CA -0.802 61.311 62.100 0.022 0.000 0.989 19 T CB 1.513 70.392 68.868 0.018 0.000 1.004 19 T HN 0.674 nan 8.240 nan 0.000 0.455 20 V N -0.894 119.026 119.914 0.011 0.000 2.656 20 V HA 0.988 5.110 4.120 0.003 0.000 0.307 20 V C 0.397 176.527 176.094 0.060 0.000 1.051 20 V CA 0.122 62.414 62.300 -0.014 0.000 0.893 20 V CB 0.580 32.254 31.823 -0.248 0.000 0.999 20 V HN 1.987 nan 8.190 nan 0.000 0.426 21 G N 3.138 112.007 108.800 0.115 0.000 2.707 21 G HA2 0.131 4.093 3.960 0.003 0.000 0.686 21 G HA3 0.131 4.093 3.960 0.003 0.000 0.686 21 G C -0.464 174.509 174.900 0.121 0.000 1.315 21 G CA -0.332 44.878 45.100 0.182 0.000 0.832 21 G HN 1.739 nan 8.290 nan 0.000 0.573 22 S N 2.611 118.381 115.700 0.117 0.000 2.659 22 S HA 0.725 5.197 4.470 0.003 0.000 0.312 22 S C -2.140 172.500 174.600 0.066 0.000 1.114 22 S CA -0.731 57.516 58.200 0.078 0.000 1.063 22 S CB 2.596 65.838 63.200 0.069 0.000 0.996 22 S HN 0.795 nan 8.310 nan 0.000 0.478 23 P HA 0.310 nan 4.420 nan 0.000 0.274 23 P C -2.930 174.400 177.300 0.050 0.000 1.246 23 P CA -1.799 61.325 63.100 0.041 0.000 0.795 23 P CB -0.785 30.930 31.700 0.026 0.000 1.006 24 P HA 0.099 nan 4.420 nan 0.000 0.263 24 P C -0.500 176.823 177.300 0.039 0.000 1.195 24 P CA 0.625 63.750 63.100 0.042 0.000 0.762 24 P CB 0.094 31.809 31.700 0.026 0.000 0.799 25 Q N 1.559 121.391 119.800 0.053 0.000 2.290 25 Q HA 0.347 4.689 4.340 0.003 0.000 0.259 25 Q C -0.252 175.767 176.000 0.031 0.000 0.941 25 Q CA -0.470 55.360 55.803 0.046 0.000 0.912 25 Q CB 1.121 29.914 28.738 0.092 0.000 1.244 25 Q HN 0.334 nan 8.270 nan 0.000 0.441 26 T N 3.817 118.383 114.554 0.021 0.000 2.771 26 T HA 0.532 4.884 4.350 0.003 0.000 0.291 26 T C -0.313 174.402 174.700 0.026 0.000 0.954 26 T CA -0.277 61.837 62.100 0.024 0.000 1.045 26 T CB 0.253 69.134 68.868 0.023 0.000 0.917 26 T HN 0.322 nan 8.240 nan 0.000 0.484 27 L N 3.257 124.502 121.223 0.036 0.000 2.434 27 L HA 0.503 4.845 4.340 0.003 0.000 0.260 27 L C -0.410 176.497 176.870 0.062 0.000 0.983 27 L CA -1.298 53.567 54.840 0.042 0.000 0.820 27 L CB 2.054 44.138 42.059 0.042 0.000 1.361 27 L HN 0.425 nan 8.230 nan 0.000 0.410 28 N N 2.814 121.537 118.700 0.038 0.000 2.444 28 N HA 0.478 5.220 4.740 0.003 0.000 0.271 28 N C -0.942 174.644 175.510 0.127 0.000 1.069 28 N CA -0.276 52.800 53.050 0.043 0.000 0.965 28 N CB 1.650 39.957 38.487 -0.300 0.000 1.092 28 N HN 0.308 nan 8.380 nan 0.000 0.476 29 I N 2.627 123.299 120.570 0.170 0.000 2.418 29 I HA 0.216 4.388 4.170 0.003 0.000 0.287 29 I C 0.127 176.262 176.117 0.029 0.000 1.008 29 I CA -0.945 60.430 61.300 0.124 0.000 1.104 29 I CB 1.353 39.429 38.000 0.127 0.000 1.264 29 I HN 0.290 nan 8.210 nan 0.000 0.438 30 L N 7.677 128.761 121.223 -0.231 0.000 2.540 30 L HA 0.075 4.417 4.340 0.003 0.000 0.276 30 L C -0.120 176.609 176.870 -0.235 0.000 1.212 30 L CA 0.508 55.066 54.840 -0.469 0.000 0.893 30 L CB 0.592 41.958 42.059 -1.155 0.000 1.138 30 L HN 0.339 nan 8.230 nan 0.000 0.491 31 V N 5.202 125.025 119.914 -0.153 0.000 2.389 31 V HA 0.231 4.353 4.120 0.003 0.000 0.264 31 V C -0.325 175.688 176.094 -0.135 0.000 1.049 31 V CA -0.262 61.953 62.300 -0.142 0.000 0.932 31 V CB 0.853 32.606 31.823 -0.116 0.000 1.011 31 V HN 0.792 nan 8.190 nan 0.000 0.475 32 D N 3.204 123.528 120.400 -0.127 0.000 2.421 32 D HA 0.226 4.868 4.640 0.003 0.000 0.254 32 D C 1.068 177.351 176.300 -0.028 0.000 1.238 32 D CA -0.204 53.758 54.000 -0.063 0.000 0.919 32 D CB 1.737 42.516 40.800 -0.034 0.000 1.152 32 D HN 0.559 nan 8.370 nan 0.000 0.552 33 T N -0.078 114.461 114.554 -0.026 0.000 3.160 33 T HA 0.149 4.501 4.350 0.003 0.000 0.257 33 T C 1.449 176.290 174.700 0.236 0.000 1.147 33 T CA 0.275 62.413 62.100 0.063 0.000 1.064 33 T CB 0.161 68.952 68.868 -0.128 0.000 0.949 33 T HN 0.298 nan 8.240 nan 0.000 0.526 34 G N 0.750 109.658 108.800 0.180 0.000 3.337 34 G HA2 0.467 4.429 3.960 0.003 0.000 0.246 34 G HA3 0.467 4.429 3.960 0.003 0.000 0.246 34 G C 0.243 175.289 174.900 0.244 0.000 1.131 34 G CA 0.099 45.344 45.100 0.242 0.000 0.773 34 G HN 0.787 nan 8.290 nan 0.000 0.544 35 S N -2.093 113.710 115.700 0.170 0.000 2.727 35 S HA 0.642 5.114 4.470 0.003 0.000 0.278 35 S C -0.103 174.545 174.600 0.080 0.000 1.186 35 S CA -0.135 58.146 58.200 0.135 0.000 0.836 35 S CB 1.613 64.996 63.200 0.305 0.000 1.186 35 S HN -0.023 nan 8.310 nan 0.000 0.499 36 S N 0.022 115.765 115.700 0.073 0.000 2.893 36 S HA 0.383 4.855 4.470 0.003 0.000 0.258 36 S C -0.627 174.055 174.600 0.137 0.000 1.034 36 S CA -0.434 57.806 58.200 0.068 0.000 1.167 36 S CB -0.294 62.912 63.200 0.010 0.000 1.137 36 S HN 0.671 nan 8.310 nan 0.000 0.650 37 N N 1.326 120.146 118.700 0.200 0.000 2.421 37 N HA 0.459 5.201 4.740 0.003 0.000 0.285 37 N C -1.257 174.465 175.510 0.353 0.000 1.027 37 N CA -0.389 52.828 53.050 0.279 0.000 0.918 37 N CB 0.960 39.652 38.487 0.342 0.000 1.152 37 N HN 0.279 nan 8.380 nan 0.000 0.485 38 F N 2.318 122.353 119.950 0.142 0.000 2.404 38 F HA 0.632 5.161 4.527 0.003 0.000 0.358 38 F C -0.246 175.571 175.800 0.028 0.000 1.120 38 F CA -0.576 57.463 58.000 0.066 0.000 1.144 38 F CB 0.357 39.390 39.000 0.055 0.000 1.133 38 F HN 0.448 nan 8.300 nan 0.000 0.495 39 A N 5.720 128.330 122.820 -0.349 0.000 2.515 39 A HA 0.738 5.060 4.320 0.003 0.000 0.298 39 A C -1.501 175.760 177.584 -0.539 0.000 1.059 39 A CA -0.515 51.178 52.037 -0.573 0.000 0.698 39 A CB 1.674 20.171 19.000 -0.838 0.000 1.289 39 A HN 0.998 nan 8.150 nan 0.000 0.404 40 V N -0.591 119.045 119.914 -0.463 0.000 2.925 40 V HA 0.915 5.037 4.120 0.003 0.000 0.311 40 V C 0.422 176.511 176.094 -0.007 0.000 1.104 40 V CA -0.277 61.913 62.300 -0.184 0.000 0.954 40 V CB 1.207 32.880 31.823 -0.250 0.000 1.022 40 V HN 1.856 nan 8.190 nan 0.000 0.427 41 G N 1.718 110.631 108.800 0.188 0.000 2.265 41 G HA2 0.485 4.447 3.960 0.003 0.000 0.240 41 G HA3 0.485 4.447 3.960 0.003 0.000 0.240 41 G C 0.571 175.542 174.900 0.119 0.000 1.270 41 G CA 0.267 45.448 45.100 0.135 0.000 0.901 41 G HN 2.034 nan 8.290 nan 0.000 0.507 42 A N 1.380 124.215 122.820 0.025 0.000 2.635 42 A HA 0.783 5.105 4.320 0.003 0.000 0.279 42 A C 0.697 178.153 177.584 -0.213 0.000 1.122 42 A CA 0.846 52.910 52.037 0.045 0.000 0.965 42 A CB 0.172 19.183 19.000 0.019 0.000 1.221 42 A HN 1.932 nan 8.150 nan 0.000 0.566 43 A N -0.007 122.481 122.820 -0.553 0.000 2.606 43 A HA 0.770 5.092 4.320 0.003 0.000 0.293 43 A C -3.315 173.654 177.584 -1.024 0.000 1.082 43 A CA -1.459 50.099 52.037 -0.799 0.000 0.685 43 A CB 0.563 19.372 19.000 -0.318 0.000 1.284 43 A HN 0.005 nan 8.150 nan 0.000 0.408 44 P HA 0.275 nan 4.420 nan 0.000 0.267 44 P C -0.797 176.377 177.300 -0.210 0.000 1.200 44 P CA 0.591 63.430 63.100 -0.435 0.000 0.772 44 P CB 0.227 31.815 31.700 -0.187 0.000 0.855 45 H N 2.538 121.456 119.070 -0.253 0.000 3.038 45 H HA 0.201 4.759 4.556 0.003 0.000 0.362 45 H C -2.184 173.011 175.328 -0.222 0.000 1.167 45 H CA -1.764 54.137 56.048 -0.245 0.000 1.197 45 H CB 2.053 31.627 29.762 -0.314 0.000 1.840 45 H HN 0.133 nan 8.280 nan 0.000 0.540 46 P HA -0.060 nan 4.420 nan 0.000 0.217 46 P C 0.899 178.219 177.300 0.033 0.000 1.148 46 P CA 1.374 64.274 63.100 -0.334 0.000 0.828 46 P CB 0.006 31.351 31.700 -0.591 0.000 0.783 47 F N -2.133 117.889 119.950 0.121 0.000 2.727 47 F HA 0.187 4.716 4.527 0.003 0.000 0.302 47 F C 0.919 176.515 175.800 -0.339 0.000 1.097 47 F CA -0.628 57.333 58.000 -0.064 0.000 1.330 47 F CB 0.295 39.309 39.000 0.023 0.000 1.084 47 F HN -0.228 nan 8.300 nan 0.000 0.578 48 L N 0.036 121.179 121.223 -0.135 0.000 2.289 48 L HA 0.252 4.594 4.340 0.003 0.000 0.285 48 L C 0.631 177.388 176.870 -0.189 0.000 1.049 48 L CA -0.358 54.302 54.840 -0.300 0.000 0.804 48 L CB 1.307 43.173 42.059 -0.321 0.000 1.195 48 L HN 0.147 nan 8.230 nan 0.000 0.428 49 H N 2.085 121.130 119.070 -0.042 0.000 2.497 49 H HA 0.117 4.675 4.556 0.003 0.000 0.282 49 H C 0.132 175.449 175.328 -0.019 0.000 1.003 49 H CA 0.090 56.124 56.048 -0.024 0.000 1.307 49 H CB 0.423 30.158 29.762 -0.045 0.000 1.437 49 H HN 0.495 nan 8.280 nan 0.000 0.544 50 R N -0.448 120.098 120.500 0.075 0.000 2.752 50 R HA 0.409 4.751 4.340 0.003 0.000 0.271 50 R C -1.840 174.498 176.300 0.062 0.000 1.026 50 R CA -1.082 55.015 56.100 -0.004 0.000 0.901 50 R CB 1.629 31.909 30.300 -0.035 0.000 1.243 50 R HN 0.100 nan 8.270 nan 0.000 0.463 51 Y N -2.334 117.949 120.300 -0.029 0.000 2.725 51 Y HA 0.471 5.023 4.550 0.003 0.000 0.333 51 Y C -1.757 174.177 175.900 0.057 0.000 1.242 51 Y CA -1.699 56.391 58.100 -0.017 0.000 1.059 51 Y CB 0.586 39.008 38.460 -0.064 0.000 1.306 51 Y HN 0.600 nan 8.280 nan 0.000 0.454 52 Y N 2.687 123.075 120.300 0.147 0.000 2.402 52 Y HA 0.398 4.950 4.550 0.003 0.000 0.333 52 Y C -0.632 175.313 175.900 0.075 0.000 1.076 52 Y CA -0.791 57.332 58.100 0.039 0.000 1.299 52 Y CB 0.937 39.397 38.460 0.000 0.000 1.197 52 Y HN 0.680 nan 8.280 nan 0.000 0.517 53 Q N 7.104 126.794 119.800 -0.184 0.000 2.462 53 Q HA 0.300 4.642 4.340 0.003 0.000 0.247 53 Q C 0.772 176.448 176.000 -0.540 0.000 1.044 53 Q CA -0.466 55.155 55.803 -0.303 0.000 0.803 53 Q CB 1.196 29.826 28.738 -0.181 0.000 1.190 53 Q HN 0.809 nan 8.270 nan 0.000 0.507 54 R N 1.017 121.009 120.500 -0.846 0.000 2.115 54 R HA -0.177 4.165 4.340 0.003 0.000 0.230 54 R C 2.118 178.100 176.300 -0.531 0.000 1.111 54 R CA 1.299 56.796 56.100 -1.006 0.000 0.976 54 R CB 0.152 29.558 30.300 -1.490 0.000 0.870 54 R HN 0.600 nan 8.270 nan 0.000 0.445 55 Q N 0.946 120.538 119.800 -0.347 0.000 2.224 55 Q HA -0.136 4.206 4.340 0.003 0.000 0.203 55 Q C 1.629 177.570 176.000 -0.098 0.000 0.970 55 Q CA 1.410 57.111 55.803 -0.169 0.000 0.865 55 Q CB -0.179 28.488 28.738 -0.120 0.000 0.922 55 Q HN 0.422 nan 8.270 nan 0.000 0.445 56 L N 1.084 122.240 121.223 -0.112 0.000 2.591 56 L HA 0.178 4.520 4.340 0.003 0.000 0.228 56 L C 0.954 177.821 176.870 -0.005 0.000 1.133 56 L CA -0.045 54.764 54.840 -0.051 0.000 0.880 56 L CB 0.249 42.274 42.059 -0.057 0.000 1.033 56 L HN 0.030 nan 8.230 nan 0.000 0.450 57 S N -0.731 114.975 115.700 0.009 0.000 2.433 57 S HA 0.196 4.668 4.470 0.003 0.000 0.310 57 S C 1.121 175.794 174.600 0.121 0.000 1.097 57 S CA -0.499 57.757 58.200 0.094 0.000 1.103 57 S CB 1.432 64.745 63.200 0.188 0.000 0.992 57 S HN 0.275 nan 8.310 nan 0.000 0.469 58 S N 2.848 118.608 115.700 0.100 0.000 2.489 58 S HA -0.058 4.414 4.470 0.003 0.000 0.228 58 S C 1.369 176.033 174.600 0.106 0.000 0.995 58 S CA 0.916 59.170 58.200 0.090 0.000 0.934 58 S CB -0.621 62.615 63.200 0.060 0.000 0.771 58 S HN 0.845 nan 8.310 nan 0.000 0.522 59 T N -2.186 112.446 114.554 0.131 0.000 3.086 59 T HA 0.222 4.574 4.350 0.003 0.000 0.250 59 T C 0.252 175.043 174.700 0.151 0.000 1.074 59 T CA -0.564 61.606 62.100 0.117 0.000 0.988 59 T CB -0.696 68.234 68.868 0.103 0.000 0.988 59 T HN 0.446 nan 8.240 nan 0.000 0.530 60 Y N 3.243 123.596 120.300 0.089 0.000 2.511 60 Y HA 0.399 4.951 4.550 0.003 0.000 0.332 60 Y C 0.104 176.048 175.900 0.072 0.000 1.177 60 Y CA -0.903 57.261 58.100 0.106 0.000 1.422 60 Y CB 0.434 38.950 38.460 0.094 0.000 1.271 60 Y HN 0.035 nan 8.280 nan 0.000 0.550 61 R N 4.681 124.714 120.500 -0.780 0.000 2.561 61 R HA 0.197 4.539 4.340 0.003 0.000 0.297 61 R C -1.507 174.219 176.300 -0.955 0.000 0.969 61 R CA -1.093 54.596 56.100 -0.684 0.000 0.879 61 R CB 1.379 31.517 30.300 -0.271 0.000 1.178 61 R HN 0.646 nan 8.270 nan 0.000 0.445 62 D N 2.935 122.954 120.400 -0.635 0.000 2.264 62 D HA 0.106 4.748 4.640 0.003 0.000 0.250 62 D C 0.620 176.853 176.300 -0.112 0.000 1.113 62 D CA -0.163 53.684 54.000 -0.255 0.000 0.871 62 D CB 1.326 42.135 40.800 0.014 0.000 1.167 62 D HN 0.479 nan 8.370 nan 0.000 0.447 63 L N 3.485 124.686 121.223 -0.036 0.000 2.592 63 L HA 0.193 4.535 4.340 0.003 0.000 0.227 63 L C 0.987 177.870 176.870 0.022 0.000 1.127 63 L CA -0.133 54.704 54.840 -0.004 0.000 0.884 63 L CB -0.052 42.019 42.059 0.020 0.000 1.065 63 L HN 0.416 nan 8.230 nan 0.000 0.457 64 R N 1.164 121.688 120.500 0.039 0.000 3.333 64 R HA -0.194 4.148 4.340 0.003 0.000 0.256 64 R C -0.075 176.254 176.300 0.049 0.000 1.010 64 R CA 0.697 56.825 56.100 0.046 0.000 0.680 64 R CB -1.550 28.769 30.300 0.032 0.000 1.102 64 R HN 0.292 nan 8.270 nan 0.000 0.440 65 K N -0.305 120.133 120.400 0.063 0.000 2.513 65 K HA 0.435 4.757 4.320 0.003 0.000 0.251 65 K C 0.072 176.724 176.600 0.086 0.000 0.939 65 K CA -0.086 56.240 56.287 0.065 0.000 0.793 65 K CB 1.803 34.338 32.500 0.058 0.000 1.241 65 K HN 0.177 nan 8.250 nan 0.000 0.431 66 G N 1.160 110.010 108.800 0.085 0.000 2.562 66 G HA2 0.554 4.516 3.960 0.003 0.000 0.275 66 G HA3 0.554 4.516 3.960 0.003 0.000 0.275 66 G C -1.193 173.783 174.900 0.127 0.000 1.196 66 G CA -0.434 44.730 45.100 0.108 0.000 0.908 66 G HN 0.454 nan 8.290 nan 0.000 0.524 67 V N 0.485 120.502 119.914 0.172 0.000 3.023 67 V HA 0.661 4.783 4.120 0.003 0.000 0.294 67 V C -1.889 174.317 176.094 0.185 0.000 1.324 67 V CA -0.924 61.472 62.300 0.160 0.000 0.979 67 V CB 1.625 33.567 31.823 0.198 0.000 1.093 67 V HN 1.198 nan 8.190 nan 0.000 0.434 68 Y N 4.575 124.774 120.300 -0.168 0.000 2.524 68 Y HA 0.913 5.465 4.550 0.003 0.000 0.347 68 Y C -1.721 173.771 175.900 -0.680 0.000 1.005 68 Y CA -1.156 56.697 58.100 -0.412 0.000 1.025 68 Y CB 2.349 40.665 38.460 -0.241 0.000 1.275 68 Y HN 0.412 nan 8.280 nan 0.000 0.460 69 V N 4.855 123.997 119.914 -1.287 0.000 2.482 69 V HA 0.481 4.603 4.120 0.003 0.000 0.295 69 V C -2.601 172.875 176.094 -1.030 0.000 1.026 69 V CA -1.750 59.760 62.300 -1.317 0.000 0.856 69 V CB 1.967 32.885 31.823 -1.509 0.000 1.001 69 V HN 0.705 nan 8.190 nan 0.000 0.424 70 P HA 0.435 nan 4.420 nan 0.000 0.297 70 P C -1.193 175.845 177.300 -0.437 0.000 1.331 70 P CA -0.239 62.646 63.100 -0.358 0.000 0.803 70 P CB 0.882 32.507 31.700 -0.125 0.000 0.929 71 Y N 0.624 120.894 120.300 -0.049 0.000 2.540 71 Y HA 0.201 4.753 4.550 0.003 0.000 0.371 71 Y C 2.546 178.464 175.900 0.030 0.000 1.337 71 Y CA -0.199 57.912 58.100 0.019 0.000 1.590 71 Y CB -0.686 37.836 38.460 0.104 0.000 1.676 71 Y HN 0.189 nan 8.280 nan 0.000 0.614 72 T N -0.548 114.143 114.554 0.228 0.000 2.684 72 T HA -0.199 4.153 4.350 0.003 0.000 0.267 72 T C 1.257 176.024 174.700 0.111 0.000 1.036 72 T CA 2.179 64.350 62.100 0.118 0.000 1.148 72 T CB -0.236 68.686 68.868 0.090 0.000 0.863 72 T HN 0.521 nan 8.240 nan 0.000 0.436 73 Q N -1.144 118.745 119.800 0.149 0.000 2.384 73 Q HA 0.309 4.651 4.340 0.003 0.000 0.264 73 Q C 0.993 177.091 176.000 0.163 0.000 0.825 73 Q CA -0.059 55.820 55.803 0.127 0.000 0.984 73 Q CB 1.125 29.924 28.738 0.101 0.000 1.183 73 Q HN 0.437 nan 8.270 nan 0.000 0.537 74 G N 1.023 109.967 108.800 0.240 0.000 2.552 74 G HA2 0.638 4.600 3.960 0.003 0.000 0.324 74 G HA3 0.638 4.600 3.960 0.003 0.000 0.324 74 G C -1.136 173.977 174.900 0.354 0.000 1.217 74 G CA -0.425 44.852 45.100 0.295 0.000 0.989 74 G HN 0.063 nan 8.290 nan 0.000 0.490 75 K N -1.240 119.337 120.400 0.295 0.000 2.575 75 K HA 0.547 4.869 4.320 0.003 0.000 0.279 75 K C -1.379 175.265 176.600 0.075 0.000 0.969 75 K CA -1.124 55.232 56.287 0.115 0.000 0.868 75 K CB 1.889 34.421 32.500 0.052 0.000 1.457 75 K HN 0.805 nan 8.250 nan 0.000 0.426 76 W N 0.810 122.047 121.300 -0.105 0.000 3.029 76 W HA 0.583 5.245 4.660 0.003 0.000 0.339 76 W C -1.403 175.098 176.519 -0.030 0.000 1.198 76 W CA -0.762 56.486 57.345 -0.162 0.000 1.148 76 W CB 1.157 30.332 29.460 -0.474 0.000 1.451 76 W HN 0.901 nan 8.180 nan 0.000 0.564 77 E N 1.154 121.633 120.200 0.464 0.000 2.369 77 E HA 0.856 5.208 4.350 0.003 0.000 0.270 77 E C -0.532 176.348 176.600 0.468 0.000 0.909 77 E CA -0.909 55.762 56.400 0.451 0.000 0.775 77 E CB 2.689 32.510 29.700 0.201 0.000 1.270 77 E HN 0.761 nan 8.360 nan 0.000 0.445 78 G N 0.814 109.865 108.800 0.419 0.000 2.561 78 G HA2 0.373 4.335 3.960 0.003 0.000 0.310 78 G HA3 0.373 4.335 3.960 0.003 0.000 0.310 78 G C -1.565 173.453 174.900 0.197 0.000 1.292 78 G CA -0.836 44.403 45.100 0.231 0.000 0.811 78 G HN 0.505 nan 8.290 nan 0.000 0.482 79 E N -0.096 120.187 120.200 0.139 0.000 2.187 79 E HA 0.502 4.854 4.350 0.003 0.000 0.268 79 E C -0.535 176.157 176.600 0.154 0.000 0.896 79 E CA -0.568 55.915 56.400 0.138 0.000 0.766 79 E CB 2.659 32.429 29.700 0.118 0.000 1.142 79 E HN 0.287 nan 8.360 nan 0.000 0.408 80 L N 2.261 123.573 121.223 0.147 0.000 2.397 80 L HA 0.579 4.921 4.340 0.003 0.000 0.271 80 L C 0.663 177.616 176.870 0.140 0.000 1.148 80 L CA 0.043 54.968 54.840 0.141 0.000 0.825 80 L CB 0.774 42.903 42.059 0.116 0.000 1.117 80 L HN 0.696 nan 8.230 nan 0.000 0.456 81 G N 0.701 109.590 108.800 0.149 0.000 2.663 81 G HA2 0.613 4.575 3.960 0.003 0.000 0.299 81 G HA3 0.613 4.575 3.960 0.003 0.000 0.299 81 G C -1.176 173.773 174.900 0.082 0.000 1.372 81 G CA -0.224 44.921 45.100 0.076 0.000 0.781 81 G HN 0.539 nan 8.290 nan 0.000 0.491 82 T N -1.995 112.555 114.554 -0.007 0.000 2.924 82 T HA 0.782 5.134 4.350 0.003 0.000 0.291 82 T C -1.351 173.411 174.700 0.104 0.000 1.045 82 T CA -0.642 61.496 62.100 0.064 0.000 1.015 82 T CB 2.821 71.704 68.868 0.025 0.000 1.103 82 T HN 0.621 nan 8.240 nan 0.000 0.496 83 D N -0.333 120.160 120.400 0.155 0.000 2.710 83 D HA 0.317 4.959 4.640 0.003 0.000 0.276 83 D C -0.983 175.403 176.300 0.143 0.000 1.267 83 D CA -0.666 53.443 54.000 0.181 0.000 0.772 83 D CB 1.660 42.639 40.800 0.298 0.000 1.299 83 D HN 0.680 nan 8.370 nan 0.000 0.421 84 L N 0.879 122.178 121.223 0.126 0.000 2.380 84 L HA 0.520 4.862 4.340 0.003 0.000 0.273 84 L C -0.122 176.816 176.870 0.112 0.000 1.138 84 L CA -0.539 54.360 54.840 0.099 0.000 0.832 84 L CB 1.024 43.129 42.059 0.076 0.000 1.124 84 L HN 0.090 nan 8.230 nan 0.000 0.454 85 V N 1.935 121.921 119.914 0.120 0.000 2.789 85 V HA 0.533 4.655 4.120 0.003 0.000 0.311 85 V C -0.315 175.843 176.094 0.106 0.000 1.073 85 V CA -0.445 61.936 62.300 0.134 0.000 0.921 85 V CB 2.171 34.128 31.823 0.225 0.000 1.009 85 V HN 0.843 nan 8.190 nan 0.000 0.426 86 S N 3.446 119.183 115.700 0.063 0.000 2.599 86 S HA 0.746 5.218 4.470 0.003 0.000 0.287 86 S C -0.849 173.759 174.600 0.013 0.000 1.105 86 S CA -0.567 57.659 58.200 0.044 0.000 0.899 86 S CB 1.944 65.157 63.200 0.023 0.000 1.100 86 S HN 0.561 nan 8.310 nan 0.000 0.482 87 I N 2.763 123.341 120.570 0.014 0.000 2.437 87 I HA 0.280 4.452 4.170 0.003 0.000 0.279 87 I C -2.050 174.054 176.117 -0.022 0.000 1.028 87 I CA -2.210 59.089 61.300 -0.002 0.000 1.142 87 I CB 1.751 39.762 38.000 0.018 0.000 1.266 87 I HN 0.382 nan 8.210 nan 0.000 0.461 88 P HA -0.190 nan 4.420 nan 0.000 0.215 88 P C 0.668 177.798 177.300 -0.283 0.000 1.163 88 P CA 1.578 64.553 63.100 -0.207 0.000 0.894 88 P CB 0.059 31.580 31.700 -0.299 0.000 0.791 89 H N -0.967 118.122 119.070 0.032 0.000 2.638 89 H HA 0.475 5.033 4.556 0.003 0.000 0.293 89 H C 1.058 176.407 175.328 0.034 0.000 1.316 89 H CA 0.157 56.224 56.048 0.032 0.000 1.099 89 H CB -0.424 29.357 29.762 0.033 0.000 1.515 89 H HN 0.132 nan 8.280 nan 0.000 0.505 90 G N 0.888 109.739 108.800 0.086 0.000 3.243 90 G HA2 0.331 4.292 3.960 0.003 0.000 0.248 90 G HA3 0.331 4.292 3.960 0.003 0.000 0.248 90 G C -2.593 172.343 174.900 0.061 0.000 1.267 90 G CA -1.274 43.875 45.100 0.080 0.000 0.906 90 G HN -0.044 nan 8.290 nan 0.000 0.592 91 P HA 0.114 nan 4.420 nan 0.000 0.272 91 P C -0.701 176.615 177.300 0.026 0.000 1.223 91 P CA -0.298 62.828 63.100 0.043 0.000 0.784 91 P CB 0.787 32.509 31.700 0.036 0.000 0.923 92 N N 1.853 120.566 118.700 0.022 0.000 3.050 92 N HA 0.222 4.963 4.740 0.003 0.000 0.289 92 N C -0.602 174.914 175.510 0.011 0.000 1.209 92 N CA -0.239 52.819 53.050 0.014 0.000 1.154 92 N CB -1.012 37.484 38.487 0.015 0.000 1.444 92 N HN 0.236 nan 8.380 nan 0.000 0.529 93 V N -1.358 118.560 119.914 0.006 0.000 3.206 93 V HA 0.733 4.855 4.120 0.003 0.000 0.305 93 V C -0.310 175.784 176.094 -0.001 0.000 1.257 93 V CA -0.848 61.451 62.300 -0.003 0.000 1.057 93 V CB 1.768 33.577 31.823 -0.023 0.000 1.075 93 V HN 0.157 nan 8.190 nan 0.000 0.443 94 T N 1.825 116.374 114.554 -0.008 0.000 2.881 94 T HA 0.767 5.119 4.350 0.003 0.000 0.290 94 T C -0.593 174.094 174.700 -0.021 0.000 1.000 94 T CA -0.314 61.788 62.100 0.003 0.000 0.978 94 T CB 1.483 70.359 68.868 0.013 0.000 0.997 94 T HN 1.663 nan 8.240 nan 0.000 0.443 95 V N 1.195 121.100 119.914 -0.015 0.000 2.823 95 V HA 0.738 4.860 4.120 0.003 0.000 0.312 95 V C -0.387 175.704 176.094 -0.005 0.000 1.072 95 V CA -1.492 60.771 62.300 -0.061 0.000 0.937 95 V CB 1.899 33.605 31.823 -0.194 0.000 1.013 95 V HN 0.848 nan 8.190 nan 0.000 0.430 96 R N 2.647 123.137 120.500 -0.017 0.000 2.216 96 R HA 0.761 5.103 4.340 0.003 0.000 0.332 96 R C -0.188 176.127 176.300 0.025 0.000 1.056 96 R CA 0.415 56.528 56.100 0.023 0.000 0.901 96 R CB 0.693 31.000 30.300 0.011 0.000 1.039 96 R HN 1.232 nan 8.270 nan 0.000 0.456 97 A N 4.241 127.123 122.820 0.103 0.000 2.380 97 A HA 0.419 4.741 4.320 0.003 0.000 0.315 97 A C -0.928 176.777 177.584 0.202 0.000 1.101 97 A CA -1.067 51.061 52.037 0.152 0.000 0.771 97 A CB 1.182 20.363 19.000 0.302 0.000 1.287 97 A HN 0.786 nan 8.150 nan 0.000 0.436 98 N N 0.629 119.447 118.700 0.197 0.000 2.454 98 N HA 0.286 5.028 4.740 0.003 0.000 0.260 98 N C -0.842 174.841 175.510 0.288 0.000 1.218 98 N CA 0.788 53.958 53.050 0.200 0.000 0.904 98 N CB 0.424 39.011 38.487 0.167 0.000 1.065 98 N HN 0.514 nan 8.380 nan 0.000 0.462 99 I N 0.919 121.605 120.570 0.194 0.000 2.499 99 I HA 0.320 4.492 4.170 0.003 0.000 0.288 99 I C -0.233 175.907 176.117 0.039 0.000 1.048 99 I CA -1.045 60.291 61.300 0.060 0.000 1.062 99 I CB 1.943 39.933 38.000 -0.017 0.000 1.238 99 I HN 0.353 nan 8.210 nan 0.000 0.426 100 A N 4.976 127.754 122.820 -0.070 0.000 2.269 100 A HA 0.749 5.071 4.320 0.003 0.000 0.302 100 A C 0.266 177.738 177.584 -0.186 0.000 1.266 100 A CA -0.420 51.577 52.037 -0.067 0.000 0.894 100 A CB 0.480 19.443 19.000 -0.062 0.000 1.147 100 A HN 0.810 nan 8.150 nan 0.000 0.537 101 A N 4.015 126.828 122.820 -0.012 0.000 2.376 101 A HA 0.523 4.845 4.320 0.003 0.000 0.298 101 A C 0.106 177.647 177.584 -0.072 0.000 1.271 101 A CA -0.282 51.762 52.037 0.012 0.000 0.926 101 A CB -0.440 18.611 19.000 0.085 0.000 1.141 101 A HN 0.767 nan 8.150 nan 0.000 0.539 102 I N 3.573 124.043 120.570 -0.167 0.000 2.436 102 I HA 0.071 4.243 4.170 0.003 0.000 0.289 102 I C 1.520 177.642 176.117 0.008 0.000 1.083 102 I CA 0.274 61.491 61.300 -0.137 0.000 1.372 102 I CB 1.079 38.946 38.000 -0.223 0.000 1.408 102 I HN 0.855 nan 8.210 nan 0.000 0.516 103 T N 1.158 115.746 114.554 0.056 0.000 3.000 103 T HA 0.291 4.643 4.350 0.003 0.000 0.248 103 T C 0.555 175.300 174.700 0.074 0.000 1.034 103 T CA -0.073 62.049 62.100 0.036 0.000 1.060 103 T CB 0.366 69.251 68.868 0.028 0.000 0.983 103 T HN 0.531 nan 8.240 nan 0.000 0.482 104 E N 0.827 121.107 120.200 0.133 0.000 2.383 104 E HA 0.624 4.976 4.350 0.003 0.000 0.275 104 E C -1.375 175.354 176.600 0.215 0.000 0.918 104 E CA -0.854 55.638 56.400 0.152 0.000 0.764 104 E CB 2.502 32.264 29.700 0.104 0.000 1.252 104 E HN 0.393 nan 8.360 nan 0.000 0.449 105 S N 0.729 116.566 115.700 0.228 0.000 2.567 105 S HA 0.527 4.999 4.470 0.003 0.000 0.270 105 S C -1.790 172.944 174.600 0.223 0.000 1.152 105 S CA -1.020 57.322 58.200 0.238 0.000 0.835 105 S CB 2.100 65.443 63.200 0.239 0.000 1.115 105 S HN 0.460 nan 8.310 nan 0.000 0.459 106 D N 0.394 120.921 120.400 0.212 0.000 2.575 106 D HA 0.423 5.065 4.640 0.003 0.000 0.250 106 D C -0.752 175.680 176.300 0.219 0.000 1.279 106 D CA -0.384 53.729 54.000 0.188 0.000 0.925 106 D CB 0.824 41.700 40.800 0.128 0.000 1.261 106 D HN 0.729 nan 8.370 nan 0.000 0.567 107 K N 2.139 122.676 120.400 0.228 0.000 3.069 107 K HA -0.259 4.063 4.320 0.003 0.000 0.267 107 K C 0.164 176.908 176.600 0.241 0.000 1.082 107 K CA 0.579 56.998 56.287 0.221 0.000 0.782 107 K CB -1.344 31.260 32.500 0.173 0.000 1.230 107 K HN 0.443 nan 8.250 nan 0.000 0.488 108 F N 0.337 120.322 119.950 0.060 0.000 2.289 108 F HA 0.241 4.770 4.527 0.003 0.000 0.280 108 F C 0.748 176.492 175.800 -0.095 0.000 1.045 108 F CA 0.141 58.115 58.000 -0.043 0.000 1.236 108 F CB 0.208 39.110 39.000 -0.163 0.000 1.116 108 F HN -0.051 nan 8.300 nan 0.000 0.550 109 F N 2.031 121.927 119.950 -0.090 0.000 2.518 109 F HA 0.222 4.751 4.527 0.003 0.000 0.359 109 F C 0.151 175.821 175.800 -0.217 0.000 1.118 109 F CA -0.003 57.755 58.000 -0.402 0.000 1.287 109 F CB 0.146 38.911 39.000 -0.392 0.000 1.132 109 F HN -0.222 nan 8.300 nan 0.000 0.587 110 I N 2.571 122.925 120.570 -0.360 0.000 2.404 110 I HA 0.142 4.314 4.170 0.003 0.000 0.293 110 I C -0.172 175.613 176.117 -0.553 0.000 0.992 110 I CA -1.006 60.081 61.300 -0.354 0.000 1.149 110 I CB 1.443 39.240 38.000 -0.339 0.000 1.315 110 I HN 0.495 nan 8.210 nan 0.000 0.446 111 N N 4.620 122.765 118.700 -0.924 0.000 2.434 111 N HA 0.132 4.874 4.740 0.003 0.000 0.268 111 N C 0.818 176.017 175.510 -0.519 0.000 1.256 111 N CA 1.396 53.783 53.050 -1.105 0.000 0.914 111 N CB 0.566 38.186 38.487 -1.445 0.000 1.088 111 N HN 0.883 nan 8.380 nan 0.000 0.478 112 G N 1.896 110.472 108.800 -0.374 0.000 2.175 112 G HA2 -0.316 3.646 3.960 0.003 0.000 0.244 112 G HA3 -0.316 3.646 3.960 0.003 0.000 0.244 112 G C 1.006 175.798 174.900 -0.181 0.000 0.982 112 G CA 0.761 45.742 45.100 -0.198 0.000 0.641 112 G HN 0.869 nan 8.290 nan 0.000 0.527 113 S N -0.074 115.432 115.700 -0.323 0.000 2.428 113 S HA -0.013 4.459 4.470 0.003 0.000 0.230 113 S C 1.408 175.885 174.600 -0.204 0.000 1.014 113 S CA 1.533 59.553 58.200 -0.300 0.000 0.957 113 S CB -0.360 62.396 63.200 -0.741 0.000 0.784 113 S HN 1.494 nan 8.310 nan 0.000 0.499 114 N N 0.246 118.770 118.700 -0.293 0.000 2.909 114 N HA -0.127 4.615 4.740 0.003 0.000 0.242 114 N C -0.460 174.789 175.510 -0.435 0.000 0.975 114 N CA 1.000 53.903 53.050 -0.246 0.000 0.921 114 N CB -1.323 37.098 38.487 -0.111 0.000 1.112 114 N HN 0.871 nan 8.380 nan 0.000 0.581 115 W N 0.119 121.199 121.300 -0.366 0.000 2.639 115 W HA 0.620 5.282 4.660 0.003 0.000 0.347 115 W C -0.016 176.438 176.519 -0.107 0.000 1.067 115 W CA -0.534 56.625 57.345 -0.310 0.000 1.218 115 W CB 0.509 29.856 29.460 -0.188 0.000 1.393 115 W HN -0.104 nan 8.180 nan 0.000 0.557 116 E N 1.337 121.717 120.200 0.300 0.000 2.601 116 E HA 0.339 4.691 4.350 0.003 0.000 0.219 116 E C 0.525 177.398 176.600 0.456 0.000 0.964 116 E CA 0.018 56.545 56.400 0.211 0.000 1.050 116 E CB 1.412 31.135 29.700 0.038 0.000 1.068 116 E HN 0.639 nan 8.360 nan 0.000 0.496 117 G N 0.072 109.203 108.800 0.551 0.000 2.600 117 G HA2 0.625 4.587 3.960 0.003 0.000 0.293 117 G HA3 0.625 4.587 3.960 0.003 0.000 0.293 117 G C -1.761 173.264 174.900 0.208 0.000 1.408 117 G CA -0.695 44.616 45.100 0.352 0.000 0.782 117 G HN 0.063 nan 8.290 nan 0.000 0.482 118 I N -0.265 120.380 120.570 0.126 0.000 2.619 118 I HA 0.642 4.814 4.170 0.003 0.000 0.292 118 I C -1.611 174.623 176.117 0.194 0.000 1.100 118 I CA -1.213 60.120 61.300 0.055 0.000 1.043 118 I CB 2.111 40.205 38.000 0.157 0.000 1.239 118 I HN 0.452 nan 8.210 nan 0.000 0.420 119 L N 7.976 129.259 121.223 0.099 0.000 2.313 119 L HA 0.630 4.972 4.340 0.003 0.000 0.273 119 L C 0.019 176.908 176.870 0.032 0.000 1.028 119 L CA -0.069 54.822 54.840 0.086 0.000 0.871 119 L CB 0.892 42.853 42.059 -0.164 0.000 1.242 119 L HN 0.629 nan 8.230 nan 0.000 0.434 120 G N 5.038 113.919 108.800 0.134 0.000 2.360 120 G HA2 0.353 4.315 3.960 0.003 0.000 0.279 120 G HA3 0.353 4.315 3.960 0.003 0.000 0.279 120 G C 0.468 175.394 174.900 0.043 0.000 1.189 120 G CA -0.366 44.799 45.100 0.107 0.000 0.941 120 G HN 0.742 nan 8.290 nan 0.000 0.445 121 L N 1.970 123.178 121.223 -0.025 0.000 2.607 121 L HA 0.251 4.593 4.340 0.003 0.000 0.228 121 L C 1.937 178.806 176.870 -0.002 0.000 1.123 121 L CA -0.096 54.684 54.840 -0.099 0.000 0.890 121 L CB -0.034 41.794 42.059 -0.386 0.000 1.103 121 L HN 0.596 nan 8.230 nan 0.000 0.468 122 A N -0.795 122.010 122.820 -0.025 0.000 2.296 122 A HA 0.383 4.705 4.320 0.003 0.000 0.276 122 A C -0.657 176.738 177.584 -0.315 0.000 1.356 122 A CA -0.067 51.788 52.037 -0.304 0.000 0.825 122 A CB 0.028 18.914 19.000 -0.190 0.000 1.308 122 A HN 0.086 nan 8.150 nan 0.000 0.515 123 Y N -2.112 118.085 120.300 -0.172 0.000 2.374 123 Y HA 0.451 5.003 4.550 0.003 0.000 0.322 123 Y C 1.616 177.497 175.900 -0.032 0.000 1.275 123 Y CA 0.154 58.215 58.100 -0.065 0.000 1.307 123 Y CB 1.069 39.493 38.460 -0.059 0.000 1.282 123 Y HN 0.645 nan 8.280 nan 0.000 0.509 124 A N 0.532 123.464 122.820 0.187 0.000 2.024 124 A HA -0.236 4.086 4.320 0.003 0.000 0.220 124 A C 1.931 179.555 177.584 0.067 0.000 1.164 124 A CA 1.900 53.998 52.037 0.101 0.000 0.643 124 A CB -0.729 18.327 19.000 0.092 0.000 0.806 124 A HN 0.901 nan 8.150 nan 0.000 0.451 125 E N 0.686 120.939 120.200 0.089 0.000 2.171 125 E HA -0.188 4.164 4.350 0.003 0.000 0.197 125 E C 1.432 178.056 176.600 0.040 0.000 0.997 125 E CA 1.723 58.165 56.400 0.069 0.000 0.810 125 E CB -0.390 29.380 29.700 0.118 0.000 0.738 125 E HN 0.806 nan 8.360 nan 0.000 0.467 126 I N -2.714 117.843 120.570 -0.021 0.000 3.914 126 I HA 0.493 4.665 4.170 0.003 0.000 0.333 126 I C 0.450 176.504 176.117 -0.106 0.000 1.449 126 I CA -0.516 60.716 61.300 -0.113 0.000 1.135 126 I CB 0.243 38.025 38.000 -0.364 0.000 1.073 126 I HN -0.000 nan 8.210 nan 0.000 0.401 127 A N 2.021 124.813 122.820 -0.047 0.000 2.407 127 A HA 0.588 4.910 4.320 0.003 0.000 0.248 127 A C 0.134 177.680 177.584 -0.064 0.000 1.082 127 A CA -0.298 51.721 52.037 -0.030 0.000 0.785 127 A CB 0.410 19.424 19.000 0.023 0.000 1.020 127 A HN 0.339 nan 8.150 nan 0.000 0.489 128 R N 2.215 122.660 120.500 -0.092 0.000 2.540 128 R HA 0.381 4.723 4.340 0.003 0.000 0.287 128 R C -2.100 174.175 176.300 -0.041 0.000 0.980 128 R CA -2.428 53.593 56.100 -0.132 0.000 0.966 128 R CB 0.638 30.760 30.300 -0.297 0.000 1.106 128 R HN 0.531 nan 8.270 nan 0.000 0.480 129 P HA -0.068 nan 4.420 nan 0.000 0.225 129 P C -0.580 176.692 177.300 -0.048 0.000 1.156 129 P CA 1.016 64.082 63.100 -0.057 0.000 0.787 129 P CB 0.429 32.123 31.700 -0.010 0.000 0.802 130 D N -2.146 118.241 120.400 -0.022 0.000 2.713 130 D HA 0.065 4.707 4.640 0.003 0.000 0.306 130 D C -0.203 176.098 176.300 0.002 0.000 1.299 130 D CA -0.629 53.363 54.000 -0.015 0.000 0.823 130 D CB -0.426 40.370 40.800 -0.006 0.000 1.353 130 D HN -0.298 nan 8.370 nan 0.000 0.447 131 D N -0.844 119.559 120.400 0.006 0.000 2.378 131 D HA -0.067 4.575 4.640 0.003 0.000 0.227 131 D C 1.226 177.541 176.300 0.025 0.000 1.012 131 D CA 0.789 54.800 54.000 0.019 0.000 0.905 131 D CB -0.361 40.449 40.800 0.017 0.000 0.895 131 D HN 0.293 nan 8.370 nan 0.000 0.532 132 S N -0.568 115.145 115.700 0.021 0.000 2.496 132 S HA -0.005 4.467 4.470 0.003 0.000 0.224 132 S C 0.868 175.488 174.600 0.033 0.000 0.996 132 S CA -0.557 57.657 58.200 0.023 0.000 0.927 132 S CB -0.477 62.733 63.200 0.018 0.000 0.774 132 S HN 0.211 nan 8.310 nan 0.000 0.524 133 L N 3.400 124.646 121.223 0.040 0.000 2.454 133 L HA 0.336 4.678 4.340 0.003 0.000 0.284 133 L C 0.253 177.163 176.870 0.067 0.000 1.139 133 L CA -0.047 54.827 54.840 0.057 0.000 0.911 133 L CB -0.097 42.002 42.059 0.067 0.000 1.262 133 L HN 0.290 nan 8.230 nan 0.000 0.453 134 E N 6.638 126.875 120.200 0.061 0.000 2.493 134 E HA 0.067 4.419 4.350 0.003 0.000 0.255 134 E C -2.122 174.530 176.600 0.086 0.000 0.999 134 E CA -1.407 55.029 56.400 0.060 0.000 0.934 134 E CB 0.551 30.271 29.700 0.033 0.000 0.940 134 E HN 0.426 nan 8.360 nan 0.000 0.473 135 P HA -0.049 nan 4.420 nan 0.000 0.272 135 P C 0.032 177.409 177.300 0.128 0.000 1.230 135 P CA -0.155 63.027 63.100 0.136 0.000 0.788 135 P CB 0.387 32.157 31.700 0.117 0.000 0.949 136 F N 1.595 121.559 119.950 0.023 0.000 2.065 136 F HA -0.245 4.283 4.527 0.003 0.000 0.298 136 F C 1.993 177.755 175.800 -0.064 0.000 1.112 136 F CA 1.610 59.564 58.000 -0.076 0.000 1.212 136 F CB -0.744 38.101 39.000 -0.259 0.000 0.975 136 F HN 0.205 nan 8.300 nan 0.000 0.476 137 F N 1.284 121.169 119.950 -0.107 0.000 2.234 137 F HA -0.133 4.396 4.527 0.003 0.000 0.299 137 F C 1.956 177.644 175.800 -0.187 0.000 1.087 137 F CA 2.029 59.915 58.000 -0.190 0.000 1.340 137 F CB -0.645 38.326 39.000 -0.048 0.000 1.031 137 F HN 0.024 nan 8.300 nan 0.000 0.500 138 D N -0.937 119.479 120.400 0.028 0.000 2.117 138 D HA -0.176 4.466 4.640 0.003 0.000 0.197 138 D C 2.368 178.574 176.300 -0.156 0.000 0.987 138 D CA 1.685 55.680 54.000 -0.009 0.000 0.829 138 D CB -0.205 40.628 40.800 0.055 0.000 0.961 138 D HN 0.150 nan 8.370 nan 0.000 0.460 139 S N 0.198 115.757 115.700 -0.234 0.000 2.368 139 S HA -0.123 4.349 4.470 0.003 0.000 0.225 139 S C 1.789 176.144 174.600 -0.409 0.000 1.030 139 S CA 0.364 58.396 58.200 -0.280 0.000 0.999 139 S CB -0.307 62.727 63.200 -0.277 0.000 0.844 139 S HN 0.179 nan 8.310 nan 0.000 0.459 140 L N 2.014 122.832 121.223 -0.676 0.000 2.012 140 L HA -0.078 4.264 4.340 0.003 0.000 0.210 140 L C 2.161 178.739 176.870 -0.486 0.000 1.073 140 L CA 1.735 56.158 54.840 -0.696 0.000 0.748 140 L CB -0.720 40.736 42.059 -1.005 0.000 0.891 140 L HN 0.150 nan 8.230 nan 0.000 0.431 141 V N -0.505 119.126 119.914 -0.471 0.000 2.548 141 V HA -0.220 3.902 4.120 0.003 0.000 0.249 141 V C 2.597 178.578 176.094 -0.189 0.000 1.055 141 V CA 1.660 63.788 62.300 -0.287 0.000 1.065 141 V CB -0.681 31.043 31.823 -0.165 0.000 0.681 141 V HN 0.435 nan 8.190 nan 0.000 0.462 142 K N -0.167 120.126 120.400 -0.179 0.000 2.103 142 K HA -0.117 4.204 4.320 0.003 0.000 0.204 142 K C 2.063 178.568 176.600 -0.158 0.000 1.052 142 K CA 1.265 57.471 56.287 -0.135 0.000 0.945 142 K CB -0.074 32.364 32.500 -0.105 0.000 0.722 142 K HN 0.522 nan 8.250 nan 0.000 0.443 143 Q N 0.067 119.756 119.800 -0.186 0.000 2.392 143 Q HA -0.005 4.337 4.340 0.003 0.000 0.203 143 Q C 0.601 176.485 176.000 -0.193 0.000 0.917 143 Q CA 0.495 56.196 55.803 -0.170 0.000 0.939 143 Q CB 0.829 29.474 28.738 -0.155 0.000 1.063 143 Q HN 0.298 nan 8.270 nan 0.000 0.516 144 T N -4.375 110.044 114.554 -0.225 0.000 2.742 144 T HA 0.281 4.633 4.350 0.003 0.000 0.282 144 T C -0.039 174.498 174.700 -0.271 0.000 1.025 144 T CA -0.754 61.216 62.100 -0.217 0.000 1.020 144 T CB 0.893 69.677 68.868 -0.140 0.000 1.317 144 T HN 0.036 nan 8.240 nan 0.000 0.538 145 H N -1.037 118.000 119.070 -0.056 0.000 2.529 145 H HA 0.456 5.014 4.556 0.003 0.000 0.277 145 H C 0.311 175.620 175.328 -0.031 0.000 1.004 145 H CA -0.193 55.834 56.048 -0.035 0.000 1.167 145 H CB 0.093 29.844 29.762 -0.019 0.000 1.445 145 H HN 0.257 nan 8.280 nan 0.000 0.554 146 V N 3.590 123.515 119.914 0.018 0.000 2.493 146 V HA -0.006 4.116 4.120 0.003 0.000 0.292 146 V C -1.774 174.330 176.094 0.016 0.000 1.016 146 V CA -1.273 61.027 62.300 0.001 0.000 1.097 146 V CB 0.416 32.184 31.823 -0.092 0.000 0.947 146 V HN 0.204 nan 8.190 nan 0.000 0.479 147 P HA 0.049 nan 4.420 nan 0.000 0.269 147 P C -0.055 177.352 177.300 0.177 0.000 1.215 147 P CA -0.258 62.907 63.100 0.107 0.000 0.780 147 P CB 0.330 32.096 31.700 0.110 0.000 0.898 148 N N 2.475 121.294 118.700 0.197 0.000 3.178 148 N HA 0.197 4.939 4.740 0.003 0.000 0.300 148 N C -0.805 174.915 175.510 0.349 0.000 1.242 148 N CA -0.045 53.207 53.050 0.336 0.000 1.192 148 N CB -1.246 37.386 38.487 0.242 0.000 1.463 148 N HN 0.331 nan 8.380 nan 0.000 0.539 149 L N -1.558 119.909 121.223 0.406 0.000 2.710 149 L HA 0.749 5.091 4.340 0.003 0.000 0.260 149 L C -1.553 175.488 176.870 0.283 0.000 0.993 149 L CA -1.210 53.744 54.840 0.191 0.000 0.877 149 L CB 1.290 43.384 42.059 0.059 0.000 1.461 149 L HN -0.020 nan 8.230 nan 0.000 0.413 150 F N -0.365 119.547 119.950 -0.062 0.000 2.664 150 F HA 0.960 5.489 4.527 0.003 0.000 0.317 150 F C -0.768 174.993 175.800 -0.064 0.000 1.108 150 F CA -0.474 57.496 58.000 -0.051 0.000 0.957 150 F CB 1.594 40.490 39.000 -0.173 0.000 1.365 150 F HN 0.721 nan 8.300 nan 0.000 0.475 151 S N 1.188 116.934 115.700 0.076 0.000 2.549 151 S HA 0.838 5.310 4.470 0.003 0.000 0.280 151 S C -1.583 173.052 174.600 0.059 0.000 1.109 151 S CA -0.836 57.285 58.200 -0.131 0.000 0.905 151 S CB 1.851 64.797 63.200 -0.423 0.000 1.081 151 S HN 0.850 nan 8.310 nan 0.000 0.477 152 L N 1.923 123.144 121.223 -0.003 0.000 2.356 152 L HA 0.550 4.892 4.340 0.003 0.000 0.277 152 L C -0.351 176.577 176.870 0.097 0.000 0.996 152 L CA -0.384 54.497 54.840 0.068 0.000 0.822 152 L CB 1.988 44.087 42.059 0.067 0.000 1.256 152 L HN 0.771 nan 8.230 nan 0.000 0.413 153 Q N 5.102 124.984 119.800 0.137 0.000 2.425 153 Q HA 0.457 4.799 4.340 0.003 0.000 0.254 153 Q C -1.545 174.389 176.000 -0.110 0.000 1.032 153 Q CA -0.556 55.306 55.803 0.098 0.000 0.798 153 Q CB 1.101 29.888 28.738 0.082 0.000 1.210 153 Q HN 0.623 nan 8.270 nan 0.000 0.491 154 L N 3.597 124.704 121.223 -0.194 0.000 2.264 154 L HA 0.465 4.807 4.340 0.003 0.000 0.289 154 L C -0.516 176.243 176.870 -0.185 0.000 1.044 154 L CA -0.782 53.801 54.840 -0.428 0.000 0.807 154 L CB 1.094 42.770 42.059 -0.638 0.000 1.192 154 L HN 0.632 nan 8.230 nan 0.000 0.425 155 c N 2.867 121.418 118.600 -0.081 0.000 2.329 155 c HA 0.610 5.182 4.570 0.003 0.000 0.329 155 c C 1.327 175.536 174.090 0.199 0.000 1.275 155 c CA -0.705 55.571 56.329 -0.089 0.000 1.726 155 c CB 0.782 43.108 42.510 -0.307 0.000 2.291 155 c HN 0.997 nan 8.230 nan 0.000 0.514 156 G N 1.771 110.729 108.800 0.264 0.000 2.441 156 G HA2 0.485 4.447 3.960 0.003 0.000 0.258 156 G HA3 0.485 4.447 3.960 0.003 0.000 0.258 156 G C 0.224 175.322 174.900 0.330 0.000 1.487 156 G CA 0.335 45.621 45.100 0.310 0.000 1.058 156 G HN 1.121 nan 8.290 nan 0.000 0.552 157 A N -2.904 120.037 122.820 0.203 0.000 2.272 157 A HA 0.600 4.922 4.320 0.003 0.000 0.275 157 A C 1.369 178.935 177.584 -0.029 0.000 1.096 157 A CA 0.853 52.953 52.037 0.106 0.000 0.822 157 A CB 0.238 19.270 19.000 0.053 0.000 1.088 157 A HN 2.434 nan 8.150 nan 0.000 0.495 158 G N -1.631 107.112 108.800 -0.095 0.000 2.195 158 G HA2 -0.194 3.768 3.960 0.003 0.000 0.246 158 G HA3 -0.194 3.768 3.960 0.003 0.000 0.246 158 G C -0.028 174.627 174.900 -0.408 0.000 0.984 158 G CA 0.378 45.309 45.100 -0.282 0.000 0.633 158 G HN 0.626 nan 8.290 nan 0.000 0.525 159 F N 2.379 122.313 119.950 -0.027 0.000 2.403 159 F HA 0.649 5.178 4.527 0.003 0.000 0.326 159 F C -0.224 175.556 175.800 -0.033 0.000 1.081 159 F CA -1.697 56.277 58.000 -0.043 0.000 1.041 159 F CB 0.197 39.169 39.000 -0.048 0.000 1.234 159 F HN -0.006 nan 8.300 nan 0.000 0.503 169 S N -1.083 114.620 115.700 0.005 0.000 2.882 169 S HA 0.419 4.891 4.470 0.003 0.000 0.258 169 S C 0.434 175.036 174.600 0.003 0.000 1.081 169 S CA 1.039 59.240 58.200 0.002 0.000 0.886 169 S CB 0.359 63.557 63.200 -0.005 0.000 0.855 169 S HN 1.475 nan 8.310 nan 0.000 0.467 170 V N -0.279 119.611 119.914 -0.039 0.000 3.046 170 V HA 1.034 5.156 4.120 0.003 0.000 0.316 170 V C 0.109 176.208 176.094 0.008 0.000 1.104 170 V CA -0.144 62.150 62.300 -0.011 0.000 1.006 170 V CB 1.149 32.892 31.823 -0.132 0.000 1.058 170 V HN 0.318 nan 8.190 nan 0.000 0.440 171 G N -0.706 108.171 108.800 0.129 0.000 2.766 171 G HA2 0.957 4.919 3.960 0.003 0.000 0.288 171 G HA3 0.957 4.919 3.960 0.003 0.000 0.288 171 G C -0.429 174.563 174.900 0.152 0.000 1.408 171 G CA -0.291 44.872 45.100 0.105 0.000 0.852 171 G HN 1.784 nan 8.290 nan 0.000 0.487 172 G N -1.511 107.312 108.800 0.038 0.000 2.325 172 G HA2 0.562 4.524 3.960 0.003 0.000 0.295 172 G HA3 0.562 4.524 3.960 0.003 0.000 0.295 172 G C -1.411 173.459 174.900 -0.049 0.000 1.274 172 G CA 0.023 45.094 45.100 -0.048 0.000 0.857 172 G HN 1.207 nan 8.290 nan 0.000 0.499 173 S N -0.236 115.436 115.700 -0.047 0.000 2.538 173 S HA 0.650 5.122 4.470 0.003 0.000 0.288 173 S C -0.486 174.133 174.600 0.031 0.000 1.108 173 S CA -0.481 57.717 58.200 -0.003 0.000 0.971 173 S CB 1.643 64.849 63.200 0.009 0.000 1.041 173 S HN 0.776 nan 8.310 nan 0.000 0.483 174 M N 4.844 124.469 119.600 0.041 0.000 2.044 174 M HA 0.468 4.950 4.480 0.003 0.000 0.333 174 M C -1.608 174.761 176.300 0.115 0.000 1.004 174 M CA -0.674 54.669 55.300 0.071 0.000 0.954 174 M CB 0.133 32.740 32.600 0.011 0.000 1.468 174 M HN 0.433 nan 8.290 nan 0.000 0.414 175 I N 6.806 127.476 120.570 0.167 0.000 2.322 175 I HA 0.237 4.409 4.170 0.003 0.000 0.292 175 I C -0.150 176.098 176.117 0.217 0.000 1.060 175 I CA -0.263 61.141 61.300 0.174 0.000 1.309 175 I CB 0.149 38.266 38.000 0.194 0.000 1.415 175 I HN 0.731 nan 8.210 nan 0.000 0.492 176 I N 5.631 126.325 120.570 0.207 0.000 2.301 176 I HA 0.371 4.543 4.170 0.003 0.000 0.292 176 I C 1.131 177.397 176.117 0.247 0.000 1.046 176 I CA 0.135 61.604 61.300 0.282 0.000 1.282 176 I CB 0.970 39.105 38.000 0.224 0.000 1.409 176 I HN 0.869 nan 8.210 nan 0.000 0.484 177 G N 3.876 112.867 108.800 0.318 0.000 2.159 177 G HA2 -0.041 3.921 3.960 0.003 0.000 0.227 177 G HA3 -0.041 3.921 3.960 0.003 0.000 0.227 177 G C 0.170 175.171 174.900 0.168 0.000 0.986 177 G CA -0.312 44.926 45.100 0.230 0.000 0.651 177 G HN 1.153 nan 8.290 nan 0.000 0.523 178 G N -1.228 107.668 108.800 0.160 0.000 2.428 178 G HA2 0.584 4.546 3.960 0.003 0.000 0.304 178 G HA3 0.584 4.546 3.960 0.003 0.000 0.304 178 G C -1.558 173.398 174.900 0.093 0.000 1.303 178 G CA -0.421 44.746 45.100 0.112 0.000 0.825 178 G HN 0.765 nan 8.290 nan 0.000 0.484 179 I N 1.117 121.727 120.570 0.068 0.000 2.406 179 I HA 0.318 4.490 4.170 0.003 0.000 0.290 179 I C -1.172 174.956 176.117 0.019 0.000 0.999 179 I CA -0.646 60.694 61.300 0.067 0.000 1.124 179 I CB 2.117 40.090 38.000 -0.046 0.000 1.289 179 I HN 0.347 nan 8.210 nan 0.000 0.441 180 D N 5.669 126.142 120.400 0.122 0.000 2.373 180 D HA 0.162 4.804 4.640 0.003 0.000 0.227 180 D C 0.889 177.139 176.300 -0.082 0.000 1.091 180 D CA -0.210 53.792 54.000 0.004 0.000 0.840 180 D CB 0.841 41.646 40.800 0.009 0.000 1.060 180 D HN 0.521 nan 8.370 nan 0.000 0.502 181 H N 1.681 120.771 119.070 0.034 0.000 2.524 181 H HA -0.073 4.485 4.556 0.003 0.000 0.282 181 H C 1.753 176.860 175.328 -0.368 0.000 1.016 181 H CA 0.889 56.843 56.048 -0.157 0.000 1.270 181 H CB 0.396 30.082 29.762 -0.127 0.000 1.394 181 H HN 0.390 nan 8.280 nan 0.000 0.568 182 S N 0.376 115.995 115.700 -0.135 0.000 2.561 182 S HA 0.029 4.501 4.470 0.003 0.000 0.225 182 S C 1.801 176.268 174.600 -0.222 0.000 0.977 182 S CA 0.076 58.176 58.200 -0.167 0.000 0.926 182 S CB -0.353 62.788 63.200 -0.099 0.000 0.769 182 S HN 0.280 nan 8.310 nan 0.000 0.533 183 L N 0.419 121.458 121.223 -0.306 0.000 2.592 183 L HA 0.335 4.677 4.340 0.003 0.000 0.227 183 L C 0.287 176.977 176.870 -0.300 0.000 1.127 183 L CA -0.201 54.406 54.840 -0.388 0.000 0.884 183 L CB -0.314 41.340 42.059 -0.676 0.000 1.065 183 L HN 0.579 nan 8.230 nan 0.000 0.457 184 Y N -2.282 117.836 120.300 -0.304 0.000 2.615 184 Y HA 0.669 5.221 4.550 0.003 0.000 0.341 184 Y C -0.292 175.601 175.900 -0.013 0.000 1.089 184 Y CA -1.459 56.574 58.100 -0.112 0.000 1.049 184 Y CB 0.960 39.418 38.460 -0.004 0.000 1.296 184 Y HN -0.087 nan 8.280 nan 0.000 0.470 185 T N -0.862 113.794 114.554 0.169 0.000 2.942 185 T HA 0.803 5.155 4.350 0.003 0.000 0.289 185 T C 0.436 175.281 174.700 0.242 0.000 1.044 185 T CA -0.234 61.918 62.100 0.086 0.000 1.023 185 T CB 1.065 69.972 68.868 0.065 0.000 1.123 185 T HN 2.278 nan 8.240 nan 0.000 0.512 186 G N 1.356 110.254 108.800 0.163 0.000 2.598 186 G HA2 -0.067 3.895 3.960 0.003 0.000 0.244 186 G HA3 -0.067 3.895 3.960 0.003 0.000 0.244 186 G C -0.211 174.858 174.900 0.281 0.000 1.302 186 G CA -0.258 44.963 45.100 0.201 0.000 0.903 186 G HN 1.261 nan 8.290 nan 0.000 0.575 187 S N -0.563 115.278 115.700 0.234 0.000 2.617 187 S HA 0.650 5.122 4.470 0.003 0.000 0.283 187 S C 0.479 175.076 174.600 -0.006 0.000 1.189 187 S CA -0.598 57.664 58.200 0.103 0.000 1.036 187 S CB 1.491 64.638 63.200 -0.089 0.000 1.014 187 S HN 0.644 nan 8.310 nan 0.000 0.522 188 L N 2.070 123.168 121.223 -0.208 0.000 2.331 188 L HA 0.298 4.640 4.340 0.003 0.000 0.278 188 L C -1.054 175.408 176.870 -0.681 0.000 1.106 188 L CA -0.087 54.474 54.840 -0.465 0.000 0.824 188 L CB 0.390 42.113 42.059 -0.560 0.000 1.142 188 L HN 0.646 nan 8.230 nan 0.000 0.443 189 W N 2.974 123.841 121.300 -0.722 0.000 2.529 189 W HA 0.443 5.104 4.660 0.003 0.000 0.321 189 W C -0.702 175.178 176.519 -1.065 0.000 1.047 189 W CA -0.252 56.531 57.345 -0.936 0.000 1.216 189 W CB 1.065 29.623 29.460 -1.504 0.000 1.357 189 W HN 0.210 nan 8.180 nan 0.000 0.489 190 Y N 1.585 121.759 120.300 -0.209 0.000 2.377 190 Y HA 0.548 5.100 4.550 0.003 0.000 0.339 190 Y C 0.537 176.670 175.900 0.387 0.000 1.011 190 Y CA -0.722 57.404 58.100 0.044 0.000 1.093 190 Y CB 2.268 40.715 38.460 -0.022 0.000 1.201 190 Y HN 0.162 nan 8.280 nan 0.000 0.455 191 T N 4.695 119.589 114.554 0.567 0.000 2.863 191 T HA 0.509 4.861 4.350 0.003 0.000 0.285 191 T C -2.917 171.958 174.700 0.291 0.000 1.009 191 T CA -2.679 59.693 62.100 0.452 0.000 0.989 191 T CB 1.178 70.273 68.868 0.378 0.000 1.004 191 T HN 0.224 nan 8.240 nan 0.000 0.455 192 P HA 0.282 nan 4.420 nan 0.000 0.271 192 P C -0.452 176.953 177.300 0.175 0.000 1.216 192 P CA -0.203 62.997 63.100 0.167 0.000 0.776 192 P CB 0.247 32.025 31.700 0.131 0.000 0.881 193 I N 3.584 124.260 120.570 0.176 0.000 2.436 193 I HA 0.100 4.272 4.170 0.003 0.000 0.289 193 I C 2.012 178.224 176.117 0.159 0.000 1.083 193 I CA 0.070 61.495 61.300 0.208 0.000 1.372 193 I CB 0.437 38.589 38.000 0.253 0.000 1.408 193 I HN 0.449 nan 8.210 nan 0.000 0.516 194 R N 6.034 126.642 120.500 0.180 0.000 2.075 194 R HA 0.029 4.371 4.340 0.003 0.000 0.232 194 R C 0.780 177.143 176.300 0.106 0.000 1.126 194 R CA 1.159 57.345 56.100 0.144 0.000 0.963 194 R CB 0.309 30.715 30.300 0.176 0.000 0.858 194 R HN 0.618 nan 8.270 nan 0.000 0.435 195 R N 0.202 120.797 120.500 0.158 0.000 2.566 195 R HA 0.106 4.448 4.340 0.003 0.000 0.271 195 R C -1.596 174.778 176.300 0.123 0.000 1.071 195 R CA -0.458 55.678 56.100 0.059 0.000 0.915 195 R CB 1.635 31.896 30.300 -0.066 0.000 1.228 195 R HN 0.052 nan 8.270 nan 0.000 0.449 196 E N 4.958 125.057 120.200 -0.169 0.000 1.802 196 E HA 0.071 4.423 4.350 0.003 0.000 0.265 196 E C -0.221 176.279 176.600 -0.168 0.000 1.168 196 E CA 0.013 56.038 56.400 -0.624 0.000 1.033 196 E CB 0.228 29.248 29.700 -1.133 0.000 1.095 196 E HN 0.481 nan 8.360 nan 0.000 0.436 197 W N 1.495 122.700 121.300 -0.159 0.000 4.559 197 W HA 0.183 4.845 4.660 0.003 0.000 0.172 197 W C -0.183 176.279 176.519 -0.094 0.000 3.305 197 W CA -0.348 56.947 57.345 -0.083 0.000 1.529 197 W CB -0.734 28.656 29.460 -0.118 0.000 1.951 197 W HN 0.027 nan 8.180 nan 0.000 0.514 198 Y N 0.915 120.923 120.300 -0.487 0.000 2.296 198 Y HA 0.178 4.730 4.550 0.003 0.000 0.343 198 Y C 0.118 175.941 175.900 -0.129 0.000 1.292 198 Y CA -0.073 57.794 58.100 -0.389 0.000 1.490 198 Y CB -0.101 37.991 38.460 -0.614 0.000 1.359 198 Y HN -0.126 nan 8.280 nan 0.000 0.599 199 Y N 0.899 121.400 120.300 0.334 0.000 2.530 199 Y HA 0.072 4.625 4.550 0.003 0.000 0.340 199 Y C 0.519 176.571 175.900 0.254 0.000 1.247 199 Y CA -0.187 58.126 58.100 0.356 0.000 1.727 199 Y CB -0.406 38.291 38.460 0.395 0.000 1.613 199 Y HN 0.435 nan 8.280 nan 0.000 0.464 200 E N 2.870 123.276 120.200 0.343 0.000 2.259 200 E HA 0.435 4.787 4.350 0.003 0.000 0.281 200 E C -0.711 176.047 176.600 0.262 0.000 1.027 200 E CA -0.523 56.049 56.400 0.286 0.000 0.838 200 E CB 0.870 30.829 29.700 0.431 0.000 1.066 200 E HN 0.431 nan 8.360 nan 0.000 0.401 201 V N 1.566 121.599 119.914 0.199 0.000 3.164 201 V HA 0.631 4.753 4.120 0.003 0.000 0.313 201 V C -0.440 175.727 176.094 0.122 0.000 1.188 201 V CA -0.997 61.400 62.300 0.161 0.000 1.058 201 V CB 1.657 33.565 31.823 0.142 0.000 1.110 201 V HN 0.597 nan 8.190 nan 0.000 0.453 202 I N 1.613 122.235 120.570 0.087 0.000 2.418 202 I HA 0.470 4.642 4.170 0.003 0.000 0.287 202 I C -0.650 175.474 176.117 0.011 0.000 1.008 202 I CA -0.438 60.906 61.300 0.073 0.000 1.104 202 I CB 1.760 39.811 38.000 0.084 0.000 1.264 202 I HN 0.498 nan 8.210 nan 0.000 0.438 203 I N 6.800 127.381 120.570 0.020 0.000 2.371 203 I HA 0.087 4.259 4.170 0.003 0.000 0.290 203 I C 1.152 177.295 176.117 0.043 0.000 1.028 203 I CA -0.177 61.099 61.300 -0.041 0.000 1.345 203 I CB 1.440 39.399 38.000 -0.069 0.000 1.407 203 I HN 0.498 nan 8.210 nan 0.000 0.501 204 V N 2.812 122.716 119.914 -0.016 0.000 3.645 204 V HA 0.402 4.524 4.120 0.003 0.000 0.275 204 V C 0.507 176.608 176.094 0.012 0.000 1.356 204 V CA 0.010 62.332 62.300 0.036 0.000 1.051 204 V CB -0.102 31.719 31.823 -0.004 0.000 0.828 204 V HN 0.877 nan 8.190 nan 0.000 0.441 205 R N -0.382 120.043 120.500 -0.124 0.000 2.664 205 R HA 0.674 5.016 4.340 0.003 0.000 0.260 205 R C -2.496 173.585 176.300 -0.364 0.000 1.062 205 R CA -0.358 55.591 56.100 -0.251 0.000 0.902 205 R CB 2.599 32.549 30.300 -0.582 0.000 1.258 205 R HN 0.044 nan 8.270 nan 0.000 0.465 206 V N 2.633 122.292 119.914 -0.424 0.000 2.686 206 V HA 0.480 4.602 4.120 0.003 0.000 0.306 206 V C -0.832 175.182 176.094 -0.134 0.000 1.065 206 V CA -0.742 61.358 62.300 -0.333 0.000 0.894 206 V CB 1.998 33.469 31.823 -0.588 0.000 1.004 206 V HN 0.774 nan 8.190 nan 0.000 0.424 207 E N 4.122 124.300 120.200 -0.037 0.000 2.266 207 E HA 0.657 5.009 4.350 0.003 0.000 0.268 207 E C -1.405 175.192 176.600 -0.005 0.000 0.879 207 E CA -0.725 55.672 56.400 -0.004 0.000 0.762 207 E CB 3.091 32.827 29.700 0.059 0.000 1.199 207 E HN 0.529 nan 8.360 nan 0.000 0.422 208 I N 2.780 123.351 120.570 0.002 0.000 2.418 208 I HA 0.203 4.375 4.170 0.003 0.000 0.287 208 I C -0.282 175.856 176.117 0.036 0.000 1.008 208 I CA -0.737 60.575 61.300 0.019 0.000 1.104 208 I CB 1.311 39.315 38.000 0.006 0.000 1.264 208 I HN 0.507 nan 8.210 nan 0.000 0.438 209 N N 4.972 123.707 118.700 0.058 0.000 2.716 209 N HA -0.207 4.535 4.740 0.003 0.000 0.250 209 N C 0.921 176.456 175.510 0.041 0.000 1.033 209 N CA 1.453 54.537 53.050 0.057 0.000 0.727 209 N CB -0.773 37.748 38.487 0.057 0.000 0.950 209 N HN 1.153 nan 8.380 nan 0.000 0.541 210 G N -1.411 107.413 108.800 0.041 0.000 2.159 210 G HA2 -0.357 3.605 3.960 0.003 0.000 0.256 210 G HA3 -0.357 3.605 3.960 0.003 0.000 0.256 210 G C -0.102 174.813 174.900 0.025 0.000 0.977 210 G CA 0.669 45.794 45.100 0.041 0.000 0.652 210 G HN 0.666 nan 8.290 nan 0.000 0.531 211 Q N 0.900 120.710 119.800 0.015 0.000 2.325 211 Q HA 0.511 4.853 4.340 0.003 0.000 0.262 211 Q C -0.431 175.564 176.000 -0.009 0.000 0.968 211 Q CA -0.739 55.066 55.803 0.002 0.000 0.877 211 Q CB 1.005 29.744 28.738 0.002 0.000 1.253 211 Q HN 0.209 nan 8.270 nan 0.000 0.448 212 D N 3.726 124.112 120.400 -0.023 0.000 2.425 212 D HA -0.026 4.616 4.640 0.003 0.000 0.247 212 D C 0.726 177.024 176.300 -0.004 0.000 1.147 212 D CA 0.315 54.295 54.000 -0.034 0.000 0.879 212 D CB 1.017 41.785 40.800 -0.054 0.000 1.179 212 D HN 0.785 nan 8.370 nan 0.000 0.456 213 L N 3.326 124.562 121.223 0.022 0.000 2.265 213 L HA -0.124 4.218 4.340 0.003 0.000 0.215 213 L C 1.264 178.168 176.870 0.057 0.000 1.117 213 L CA 0.709 55.582 54.840 0.056 0.000 0.782 213 L CB -0.285 41.847 42.059 0.123 0.000 0.914 213 L HN 0.619 nan 8.230 nan 0.000 0.441 214 K N -0.045 120.389 120.400 0.057 0.000 3.117 214 K HA -0.187 4.135 4.320 0.003 0.000 0.269 214 K C -0.167 176.427 176.600 -0.011 0.000 1.098 214 K CA 0.567 56.863 56.287 0.015 0.000 0.785 214 K CB -1.352 31.144 32.500 -0.007 0.000 1.242 214 K HN 0.331 nan 8.250 nan 0.000 0.491 215 M N 0.303 119.894 119.600 -0.015 0.000 2.528 215 M HA 0.168 4.650 4.480 0.003 0.000 0.318 215 M C 0.405 176.555 176.300 -0.251 0.000 1.195 215 M CA -0.824 54.381 55.300 -0.159 0.000 1.000 215 M CB 0.787 33.231 32.600 -0.260 0.000 1.615 215 M HN -0.026 nan 8.290 nan 0.000 0.469 216 D N 1.300 121.557 120.400 -0.238 0.000 2.472 216 D HA -0.027 4.615 4.640 0.003 0.000 0.248 216 D C 1.055 177.124 176.300 -0.384 0.000 1.174 216 D CA -0.157 53.710 54.000 -0.222 0.000 0.883 216 D CB 0.872 41.574 40.800 -0.164 0.000 1.149 216 D HN 0.804 nan 8.370 nan 0.000 0.488 217 c N 3.802 122.240 118.600 -0.271 0.000 2.422 217 c HA 0.013 4.585 4.570 0.003 0.000 0.286 217 c C 2.085 176.075 174.090 -0.166 0.000 1.412 217 c CA -0.148 56.023 56.329 -0.264 0.000 1.786 217 c CB -0.614 41.942 42.510 0.075 0.000 1.835 217 c HN 0.606 nan 8.230 nan 0.000 0.533 218 K N 0.922 121.257 120.400 -0.108 0.000 2.147 218 K HA -0.112 4.210 4.320 0.003 0.000 0.205 218 K C 2.128 178.718 176.600 -0.017 0.000 1.049 218 K CA 1.474 57.764 56.287 0.007 0.000 0.936 218 K CB -0.151 32.373 32.500 0.041 0.000 0.722 218 K HN 0.587 nan 8.250 nan 0.000 0.446 219 E N 0.069 120.151 120.200 -0.198 0.000 2.153 219 E HA -0.184 4.168 4.350 0.003 0.000 0.194 219 E C 1.805 178.389 176.600 -0.028 0.000 0.988 219 E CA 1.259 57.559 56.400 -0.166 0.000 0.811 219 E CB -0.255 29.277 29.700 -0.280 0.000 0.746 219 E HN 0.553 nan 8.360 nan 0.000 0.466 220 Y N 0.785 121.113 120.300 0.047 0.000 2.352 220 Y HA -0.039 4.513 4.550 0.003 0.000 0.292 220 Y C 1.460 177.388 175.900 0.047 0.000 1.136 220 Y CA 0.389 58.508 58.100 0.033 0.000 1.227 220 Y CB 0.178 38.642 38.460 0.006 0.000 0.991 220 Y HN 0.012 nan 8.280 nan 0.000 0.545 221 N N -0.962 117.864 118.700 0.210 0.000 2.338 221 N HA -0.002 4.740 4.740 0.003 0.000 0.251 221 N C -1.223 174.380 175.510 0.155 0.000 1.199 221 N CA -0.058 53.095 53.050 0.172 0.000 0.879 221 N CB 0.292 38.892 38.487 0.189 0.000 1.159 221 N HN 0.204 nan 8.380 nan 0.000 0.514 222 Y N 2.873 123.133 120.300 -0.067 0.000 2.385 222 Y HA 0.167 4.719 4.550 0.003 0.000 0.341 222 Y C 0.662 176.417 175.900 -0.241 0.000 0.965 222 Y CA -1.089 56.834 58.100 -0.296 0.000 1.180 222 Y CB 0.601 38.879 38.460 -0.303 0.000 1.139 222 Y HN 0.005 nan 8.280 nan 0.000 0.502 223 D N 4.027 124.035 120.400 -0.653 0.000 2.349 223 D HA 0.091 4.733 4.640 0.003 0.000 0.214 223 D C -0.511 175.776 176.300 -0.021 0.000 1.063 223 D CA 0.088 53.762 54.000 -0.543 0.000 0.847 223 D CB 0.141 40.618 40.800 -0.538 0.000 0.933 223 D HN 0.632 nan 8.370 nan 0.000 0.513 224 K N -2.063 118.325 120.400 -0.021 0.000 2.642 224 K HA 0.567 4.889 4.320 0.003 0.000 0.290 224 K C -1.577 175.031 176.600 0.014 0.000 1.006 224 K CA -0.847 55.491 56.287 0.084 0.000 0.869 224 K CB 1.167 33.730 32.500 0.104 0.000 1.499 224 K HN -0.185 nan 8.250 nan 0.000 0.403 225 S N 0.999 116.730 115.700 0.053 0.000 2.532 225 S HA 0.687 5.159 4.470 0.003 0.000 0.299 225 S C -0.597 174.020 174.600 0.027 0.000 1.105 225 S CA -0.846 57.368 58.200 0.023 0.000 1.018 225 S CB 0.630 63.862 63.200 0.054 0.000 1.021 225 S HN 0.584 nan 8.310 nan 0.000 0.483 226 I N -0.783 119.782 120.570 -0.008 0.000 2.969 226 I HA 0.784 4.956 4.170 0.003 0.000 0.307 226 I C -1.353 174.828 176.117 0.106 0.000 1.149 226 I CA -1.286 60.039 61.300 0.041 0.000 1.008 226 I CB 1.892 39.830 38.000 -0.104 0.000 1.232 226 I HN 0.257 nan 8.210 nan 0.000 0.435 227 V N 2.538 122.582 119.914 0.218 0.000 2.350 227 V HA 0.411 4.533 4.120 0.003 0.000 0.276 227 V C -0.929 175.331 176.094 0.277 0.000 1.028 227 V CA 0.057 62.504 62.300 0.245 0.000 0.860 227 V CB 0.991 32.973 31.823 0.264 0.000 0.990 227 V HN 0.748 nan 8.190 nan 0.000 0.453 228 D N 2.961 123.476 120.400 0.192 0.000 2.358 228 D HA 0.207 4.848 4.640 0.003 0.000 0.253 228 D C 1.069 177.443 176.300 0.123 0.000 1.288 228 D CA -0.079 54.015 54.000 0.157 0.000 0.950 228 D CB 1.827 42.690 40.800 0.105 0.000 1.197 228 D HN 0.486 nan 8.370 nan 0.000 0.550 229 S N 1.206 116.966 115.700 0.101 0.000 2.515 229 S HA 0.003 4.475 4.470 0.003 0.000 0.231 229 S C 1.813 176.453 174.600 0.066 0.000 0.987 229 S CA 0.664 58.905 58.200 0.069 0.000 0.936 229 S CB 0.085 63.285 63.200 -0.001 0.000 0.766 229 S HN 0.381 nan 8.310 nan 0.000 0.528 230 G N 0.344 109.173 108.800 0.048 0.000 2.985 230 G HA2 0.272 4.234 3.960 0.003 0.000 0.209 230 G HA3 0.272 4.234 3.960 0.003 0.000 0.209 230 G C 0.152 175.072 174.900 0.034 0.000 1.165 230 G CA 0.122 45.230 45.100 0.014 0.000 0.776 230 G HN 0.490 nan 8.290 nan 0.000 0.541 231 T N -0.216 114.376 114.554 0.063 0.000 2.829 231 T HA 0.388 4.740 4.350 0.003 0.000 0.280 231 T C 1.163 175.908 174.700 0.075 0.000 0.999 231 T CA -0.399 61.737 62.100 0.059 0.000 0.983 231 T CB 2.072 70.970 68.868 0.050 0.000 0.968 231 T HN -0.063 nan 8.240 nan 0.000 0.446 232 T N 2.890 117.485 114.554 0.069 0.000 2.698 232 T HA -0.007 4.345 4.350 0.003 0.000 0.260 232 T C 1.078 175.820 174.700 0.071 0.000 1.044 232 T CA 0.949 63.098 62.100 0.081 0.000 1.149 232 T CB -0.123 68.786 68.868 0.068 0.000 0.864 232 T HN 0.398 nan 8.240 nan 0.000 0.419 233 N N 1.319 120.044 118.700 0.041 0.000 2.467 233 N HA 0.312 5.054 4.740 0.003 0.000 0.262 233 N C -0.663 174.858 175.510 0.019 0.000 1.234 233 N CA -0.610 52.451 53.050 0.017 0.000 0.952 233 N CB 0.256 38.732 38.487 -0.019 0.000 1.158 233 N HN 0.110 nan 8.380 nan 0.000 0.463 234 L N 1.515 122.741 121.223 0.005 0.000 2.418 234 L HA 0.214 4.556 4.340 0.003 0.000 0.274 234 L C -0.187 176.673 176.870 -0.017 0.000 1.135 234 L CA 0.301 55.140 54.840 -0.001 0.000 0.870 234 L CB -0.081 41.971 42.059 -0.012 0.000 1.154 234 L HN 0.377 nan 8.230 nan 0.000 0.462 235 R N 6.250 126.743 120.500 -0.011 0.000 2.494 235 R HA 0.680 5.022 4.340 0.003 0.000 0.305 235 R C -1.297 175.005 176.300 0.004 0.000 0.959 235 R CA -0.796 55.292 56.100 -0.020 0.000 0.864 235 R CB 1.459 31.732 30.300 -0.045 0.000 1.159 235 R HN 0.606 nan 8.270 nan 0.000 0.446 236 L N 3.537 124.788 121.223 0.047 0.000 2.362 236 L HA 0.518 4.860 4.340 0.003 0.000 0.271 236 L C -2.339 174.583 176.870 0.088 0.000 1.002 236 L CA -2.762 52.135 54.840 0.096 0.000 0.818 236 L CB 2.273 44.442 42.059 0.184 0.000 1.298 236 L HN 0.263 nan 8.230 nan 0.000 0.420 237 P HA -0.040 nan 4.420 nan 0.000 0.266 237 P C 0.317 177.699 177.300 0.136 0.000 1.193 237 P CA -0.073 63.077 63.100 0.083 0.000 0.770 237 P CB 0.657 32.433 31.700 0.126 0.000 0.836 238 K N 3.699 124.163 120.400 0.106 0.000 2.052 238 K HA -0.297 4.025 4.320 0.003 0.000 0.215 238 K C 1.759 178.467 176.600 0.180 0.000 1.053 238 K CA 2.220 58.586 56.287 0.133 0.000 0.934 238 K CB -0.216 32.338 32.500 0.090 0.000 0.717 238 K HN 0.248 nan 8.250 nan 0.000 0.450 239 K N 0.040 120.517 120.400 0.129 0.000 2.097 239 K HA -0.085 4.237 4.320 0.003 0.000 0.205 239 K C 1.861 178.518 176.600 0.096 0.000 1.050 239 K CA 1.260 57.598 56.287 0.086 0.000 0.938 239 K CB 0.182 32.700 32.500 0.029 0.000 0.718 239 K HN 0.077 nan 8.250 nan 0.000 0.442 240 V N 0.819 120.815 119.914 0.136 0.000 2.407 240 V HA -0.170 3.952 4.120 0.003 0.000 0.245 240 V C 1.929 178.108 176.094 0.142 0.000 1.041 240 V CA 1.433 63.827 62.300 0.156 0.000 1.040 240 V CB -0.602 31.357 31.823 0.225 0.000 0.671 240 V HN 0.306 nan 8.190 nan 0.000 0.455 241 F N 1.657 121.634 119.950 0.045 0.000 2.091 241 F HA -0.225 4.304 4.527 0.003 0.000 0.299 241 F C 2.333 178.152 175.800 0.031 0.000 1.103 241 F CA 2.252 60.275 58.000 0.038 0.000 1.228 241 F CB -0.187 38.838 39.000 0.042 0.000 0.984 241 F HN 0.217 nan 8.300 nan 0.000 0.477 242 E N 0.149 120.374 120.200 0.042 0.000 2.072 242 E HA -0.166 4.186 4.350 0.003 0.000 0.191 242 E C 2.398 178.907 176.600 -0.151 0.000 0.985 242 E CA 1.010 57.363 56.400 -0.078 0.000 0.801 242 E CB -0.478 29.253 29.700 0.052 0.000 0.750 242 E HN 0.496 nan 8.360 nan 0.000 0.452 243 A N 1.472 124.248 122.820 -0.074 0.000 1.933 243 A HA -0.136 4.186 4.320 0.003 0.000 0.218 243 A C 2.363 179.877 177.584 -0.117 0.000 1.175 243 A CA 1.750 53.744 52.037 -0.072 0.000 0.628 243 A CB -0.623 18.370 19.000 -0.010 0.000 0.814 243 A HN 0.295 nan 8.150 nan 0.000 0.444 244 A N -0.630 122.105 122.820 -0.141 0.000 1.873 244 A HA 0.040 4.361 4.320 0.003 0.000 0.215 244 A C 2.221 179.658 177.584 -0.246 0.000 1.186 244 A CA 1.664 53.605 52.037 -0.159 0.000 0.616 244 A CB -0.971 17.947 19.000 -0.136 0.000 0.823 244 A HN 0.383 nan 8.150 nan 0.000 0.442 245 V N 0.566 120.228 119.914 -0.420 0.000 2.332 245 V HA -0.296 3.826 4.120 0.003 0.000 0.248 245 V C 2.562 178.340 176.094 -0.526 0.000 1.055 245 V CA 2.439 64.408 62.300 -0.552 0.000 1.038 245 V CB -0.698 30.671 31.823 -0.756 0.000 0.651 245 V HN 0.711 nan 8.190 nan 0.000 0.450 246 K N -0.174 120.004 120.400 -0.369 0.000 2.103 246 K HA -0.216 4.106 4.320 0.003 0.000 0.207 246 K C 2.442 178.911 176.600 -0.218 0.000 1.048 246 K CA 1.853 57.973 56.287 -0.280 0.000 0.930 246 K CB -0.268 32.125 32.500 -0.179 0.000 0.716 246 K HN 0.412 nan 8.250 nan 0.000 0.444 247 S N 0.286 115.882 115.700 -0.172 0.000 2.387 247 S HA -0.009 4.463 4.470 0.003 0.000 0.226 247 S C 1.850 176.399 174.600 -0.087 0.000 1.026 247 S CA 0.765 58.903 58.200 -0.104 0.000 0.972 247 S CB -0.149 63.011 63.200 -0.068 0.000 0.814 247 S HN 0.349 nan 8.310 nan 0.000 0.477 248 I N 0.927 121.424 120.570 -0.122 0.000 2.353 248 I HA -0.111 4.061 4.170 0.003 0.000 0.248 248 I C 2.507 178.584 176.117 -0.067 0.000 1.119 248 I CA 0.934 62.226 61.300 -0.012 0.000 1.417 248 I CB -0.236 37.802 38.000 0.062 0.000 1.078 248 I HN 0.236 nan 8.210 nan 0.000 0.421 249 K N 1.128 121.304 120.400 -0.373 0.000 2.026 249 K HA -0.155 4.167 4.320 0.003 0.000 0.208 249 K C 2.319 178.882 176.600 -0.061 0.000 1.048 249 K CA 1.607 57.707 56.287 -0.312 0.000 0.929 249 K CB -0.294 31.894 32.500 -0.520 0.000 0.713 249 K HN 0.283 nan 8.250 nan 0.000 0.439 250 A N 1.459 124.226 122.820 -0.089 0.000 1.908 250 A HA -0.173 4.149 4.320 0.003 0.000 0.218 250 A C 2.338 179.918 177.584 -0.007 0.000 1.181 250 A CA 2.041 54.055 52.037 -0.039 0.000 0.627 250 A CB -0.702 18.269 19.000 -0.049 0.000 0.818 250 A HN 0.373 nan 8.150 nan 0.000 0.445 251 A N -0.164 122.658 122.820 0.002 0.000 1.969 251 A HA 0.028 4.350 4.320 0.003 0.000 0.218 251 A C 2.155 179.728 177.584 -0.017 0.000 1.169 251 A CA 1.916 53.959 52.037 0.010 0.000 0.635 251 A CB -0.554 18.475 19.000 0.049 0.000 0.810 251 A HN 1.040 nan 8.150 nan 0.000 0.445 252 S N -0.356 115.348 115.700 0.007 0.000 2.568 252 S HA 0.082 4.554 4.470 0.003 0.000 0.232 252 S C 1.386 176.058 174.600 0.121 0.000 0.975 252 S CA 0.595 58.772 58.200 -0.039 0.000 0.949 252 S CB -0.345 62.789 63.200 -0.111 0.000 0.829 252 S HN 0.702 nan 8.310 nan 0.000 0.479 253 S N 2.201 117.955 115.700 0.089 0.000 2.440 253 S HA -0.190 4.282 4.470 0.003 0.000 0.238 253 S C 1.992 176.621 174.600 0.048 0.000 1.010 253 S CA 1.466 59.724 58.200 0.097 0.000 0.972 253 S CB -1.614 61.615 63.200 0.048 0.000 0.774 253 S HN 0.782 nan 8.310 nan 0.000 0.501 254 T N -0.228 114.329 114.554 0.005 0.000 2.849 254 T HA -0.045 4.307 4.350 0.003 0.000 0.270 254 T C 0.632 175.305 174.700 -0.045 0.000 1.066 254 T CA 0.938 63.022 62.100 -0.027 0.000 1.130 254 T CB -0.454 68.382 68.868 -0.053 0.000 0.864 254 T HN 0.580 nan 8.240 nan 0.000 0.481 255 E N 0.572 120.738 120.200 -0.056 0.000 2.222 255 E HA 0.534 4.886 4.350 0.003 0.000 0.267 255 E C -0.822 175.602 176.600 -0.293 0.000 0.963 255 E CA -0.877 55.413 56.400 -0.185 0.000 0.837 255 E CB 2.043 31.608 29.700 -0.226 0.000 1.183 255 E HN 0.216 nan 8.360 nan 0.000 0.403 256 K N 1.623 121.762 120.400 -0.435 0.000 2.207 256 K HA 0.486 4.808 4.320 0.003 0.000 0.255 256 K C -1.503 174.725 176.600 -0.620 0.000 0.941 256 K CA -0.404 55.693 56.287 -0.317 0.000 0.825 256 K CB 0.759 33.183 32.500 -0.126 0.000 1.119 256 K HN 0.265 nan 8.250 nan 0.000 0.430 257 F N 2.256 122.205 119.950 -0.001 0.000 2.593 257 F HA 0.431 4.960 4.527 0.003 0.000 0.320 257 F C -1.946 173.826 175.800 -0.045 0.000 1.060 257 F CA -2.437 55.461 58.000 -0.170 0.000 0.940 257 F CB 1.112 39.857 39.000 -0.425 0.000 1.268 257 F HN 0.434 nan 8.300 nan 0.000 0.475 258 P HA 0.054 nan 4.420 nan 0.000 0.268 258 P C 0.105 177.538 177.300 0.222 0.000 1.205 258 P CA 0.140 63.319 63.100 0.131 0.000 0.771 258 P CB 0.731 32.481 31.700 0.083 0.000 0.858 259 D N 1.910 122.461 120.400 0.252 0.000 2.312 259 D HA -0.075 4.567 4.640 0.003 0.000 0.211 259 D C 1.954 178.422 176.300 0.280 0.000 0.964 259 D CA 1.411 55.622 54.000 0.351 0.000 0.877 259 D CB -0.475 40.491 40.800 0.275 0.000 0.924 259 D HN 0.476 nan 8.370 nan 0.000 0.515 260 G N -0.803 108.113 108.800 0.195 0.000 2.598 260 G HA2 -0.205 3.757 3.960 0.003 0.000 0.215 260 G HA3 -0.205 3.757 3.960 0.003 0.000 0.215 260 G C 1.272 176.261 174.900 0.148 0.000 1.131 260 G CA 0.329 45.524 45.100 0.158 0.000 0.785 260 G HN 0.358 nan 8.290 nan 0.000 0.539 261 F N 0.274 120.198 119.950 -0.045 0.000 2.146 261 F HA 0.042 4.571 4.527 0.003 0.000 0.298 261 F C 2.088 177.777 175.800 -0.186 0.000 1.096 261 F CA 0.928 58.813 58.000 -0.193 0.000 1.275 261 F CB -0.233 38.508 39.000 -0.432 0.000 1.008 261 F HN 0.218 nan 8.300 nan 0.000 0.480 262 W N 0.497 121.722 121.300 -0.125 0.000 2.595 262 W HA 0.015 4.677 4.660 0.003 0.000 0.257 262 W C 1.694 178.298 176.519 0.140 0.000 1.267 262 W CA 0.306 57.490 57.345 -0.269 0.000 1.300 262 W CB -0.296 29.079 29.460 -0.143 0.000 1.120 262 W HN 0.006 nan 8.180 nan 0.000 0.618 263 L N 0.036 121.438 121.223 0.298 0.000 2.592 263 L HA 0.303 4.645 4.340 0.003 0.000 0.227 263 L C 1.856 178.823 176.870 0.161 0.000 1.127 263 L CA 0.720 55.712 54.840 0.254 0.000 0.884 263 L CB -0.679 41.489 42.059 0.181 0.000 1.065 263 L HN 0.241 nan 8.230 nan 0.000 0.457 264 G N 0.158 109.026 108.800 0.112 0.000 2.157 264 G HA2 -0.265 3.697 3.960 0.003 0.000 0.239 264 G HA3 -0.265 3.697 3.960 0.003 0.000 0.239 264 G C 0.660 175.592 174.900 0.053 0.000 0.982 264 G CA 0.541 45.680 45.100 0.065 0.000 0.650 264 G HN 0.446 nan 8.290 nan 0.000 0.527 265 E N -0.049 120.191 120.200 0.066 0.000 2.035 265 E HA 0.124 4.476 4.350 0.003 0.000 0.191 265 E C 1.174 177.822 176.600 0.080 0.000 0.966 265 E CA 0.367 56.808 56.400 0.068 0.000 0.823 265 E CB -0.005 29.738 29.700 0.072 0.000 0.791 265 E HN 0.629 nan 8.360 nan 0.000 0.459 266 Q N 1.701 121.564 119.800 0.105 0.000 2.304 266 Q HA 0.264 4.606 4.340 0.003 0.000 0.260 266 Q C -0.407 175.712 176.000 0.199 0.000 0.965 266 Q CA -0.302 55.573 55.803 0.120 0.000 0.898 266 Q CB 0.830 29.637 28.738 0.115 0.000 1.196 266 Q HN 0.205 nan 8.270 nan 0.000 0.402 267 L N -0.348 120.956 121.223 0.135 0.000 2.357 267 L HA 0.765 5.107 4.340 0.003 0.000 0.273 267 L C -0.311 176.575 176.870 0.026 0.000 1.080 267 L CA -1.050 53.884 54.840 0.156 0.000 0.803 267 L CB 0.751 42.855 42.059 0.073 0.000 1.174 267 L HN 0.304 nan 8.230 nan 0.000 0.443 268 V N 1.941 121.822 119.914 -0.055 0.000 2.667 268 V HA 0.659 4.781 4.120 0.003 0.000 0.308 268 V C -0.453 175.379 176.094 -0.437 0.000 1.048 268 V CA -0.282 61.797 62.300 -0.368 0.000 0.928 268 V CB 1.729 33.142 31.823 -0.683 0.000 1.004 268 V HN 1.079 nan 8.190 nan 0.000 0.444 269 c N 5.031 123.262 118.600 -0.614 0.000 2.779 269 c HA 0.763 5.335 4.570 0.003 0.000 0.314 269 c C -0.915 172.756 174.090 -0.699 0.000 1.231 269 c CA -1.097 54.949 56.329 -0.471 0.000 1.652 269 c CB 1.516 43.876 42.510 -0.249 0.000 2.198 269 c HN 0.913 nan 8.230 nan 0.000 0.483 270 W N 0.295 121.598 121.300 0.006 0.000 3.029 270 W HA 0.426 5.088 4.660 0.004 0.000 0.339 270 W C -0.374 176.137 176.519 -0.013 0.000 1.198 270 W CA -0.505 56.830 57.345 -0.016 0.000 1.148 270 W CB 1.138 30.586 29.460 -0.020 0.000 1.451 270 W HN 0.713 nan 8.180 nan 0.000 0.564 271 Q N 1.565 121.501 119.800 0.225 0.000 2.300 271 Q HA 0.315 4.657 4.340 0.003 0.000 0.280 271 Q C 0.344 176.421 176.000 0.128 0.000 1.033 271 Q CA 0.100 55.977 55.803 0.123 0.000 0.903 271 Q CB 0.888 29.679 28.738 0.088 0.000 1.195 271 Q HN 0.444 nan 8.270 nan 0.000 0.386 272 A N 3.651 126.526 122.820 0.092 0.000 2.550 272 A HA 0.277 4.599 4.320 0.003 0.000 0.263 272 A C 1.193 178.831 177.584 0.089 0.000 1.065 272 A CA 0.910 53.002 52.037 0.091 0.000 0.786 272 A CB -0.999 18.037 19.000 0.060 0.000 0.985 272 A HN 1.307 nan 8.150 nan 0.000 0.518 273 G N 1.769 110.634 108.800 0.109 0.000 2.176 273 G HA2 -0.217 3.745 3.960 0.003 0.000 0.232 273 G HA3 -0.217 3.745 3.960 0.003 0.000 0.232 273 G C 0.783 175.714 174.900 0.053 0.000 0.986 273 G CA 0.925 46.080 45.100 0.091 0.000 0.643 273 G HN 2.028 nan 8.290 nan 0.000 0.522 274 T N -1.137 113.439 114.554 0.037 0.000 3.145 274 T HA 0.415 4.767 4.350 0.003 0.000 0.255 274 T C 0.789 175.347 174.700 -0.236 0.000 1.039 274 T CA 0.823 62.899 62.100 -0.040 0.000 0.928 274 T CB 0.382 69.257 68.868 0.012 0.000 1.029 274 T HN 0.303 nan 8.240 nan 0.000 0.554 275 T N 6.119 120.498 114.554 -0.291 0.000 2.793 275 T HA 0.186 4.538 4.350 0.003 0.000 0.289 275 T C -2.132 172.038 174.700 -0.883 0.000 0.956 275 T CA -0.672 60.958 62.100 -0.785 0.000 1.177 275 T CB 0.689 69.051 68.868 -0.844 0.000 0.897 275 T HN 0.248 nan 8.240 nan 0.000 0.533 276 P HA 0.122 nan 4.420 nan 0.000 0.220 276 P C 0.290 177.423 177.300 -0.278 0.000 1.806 276 P CA -0.354 62.412 63.100 -0.557 0.000 0.976 276 P CB -0.273 31.077 31.700 -0.582 0.000 1.952 277 W N 2.136 123.380 121.300 -0.094 0.000 2.325 277 W HA -0.279 4.383 4.660 0.003 0.000 0.299 277 W C 2.074 178.643 176.519 0.084 0.000 1.215 277 W CA 1.420 58.791 57.345 0.044 0.000 1.244 277 W CB -1.273 28.182 29.460 -0.008 0.000 1.140 277 W HN 0.311 nan 8.180 nan 0.000 0.523 278 N N 1.461 120.294 118.700 0.222 0.000 2.364 278 N HA -0.195 4.547 4.740 0.003 0.000 0.183 278 N C 1.427 176.967 175.510 0.049 0.000 1.022 278 N CA 1.867 54.989 53.050 0.119 0.000 0.883 278 N CB -0.993 37.514 38.487 0.032 0.000 0.965 278 N HN 0.404 nan 8.380 nan 0.000 0.438 279 I N -4.345 116.198 120.570 -0.045 0.000 3.419 279 I HA 0.273 4.445 4.170 0.003 0.000 0.286 279 I C -0.513 175.489 176.117 -0.193 0.000 1.268 279 I CA -0.318 60.885 61.300 -0.162 0.000 1.414 279 I CB -0.164 37.658 38.000 -0.296 0.000 1.074 279 I HN -0.172 nan 8.210 nan 0.000 0.457 280 F N 4.355 124.408 119.950 0.172 0.000 2.411 280 F HA 0.522 5.051 4.527 0.003 0.000 0.350 280 F C -2.010 173.949 175.800 0.264 0.000 1.114 280 F CA -2.847 55.315 58.000 0.270 0.000 1.135 280 F CB 0.340 39.525 39.000 0.308 0.000 1.120 280 F HN -0.122 nan 8.300 nan 0.000 0.495 281 P HA 0.169 nan 4.420 nan 0.000 0.274 281 P C -0.721 176.796 177.300 0.362 0.000 1.237 281 P CA -0.305 62.980 63.100 0.308 0.000 0.793 281 P CB 1.295 33.126 31.700 0.218 0.000 0.977 282 V N -0.302 119.752 119.914 0.234 0.000 2.732 282 V HA 0.440 4.562 4.120 0.003 0.000 0.297 282 V C 0.189 176.383 176.094 0.167 0.000 1.060 282 V CA -0.526 61.903 62.300 0.214 0.000 1.038 282 V CB 0.205 32.104 31.823 0.127 0.000 1.003 282 V HN 0.274 nan 8.190 nan 0.000 0.481 283 I N 3.314 123.980 120.570 0.159 0.000 2.378 283 I HA 0.439 4.611 4.170 0.003 0.000 0.291 283 I C 0.118 176.230 176.117 -0.008 0.000 0.992 283 I CA -0.119 61.211 61.300 0.050 0.000 1.154 283 I CB 1.891 39.897 38.000 0.009 0.000 1.315 283 I HN 0.684 nan 8.210 nan 0.000 0.448 284 S N 7.194 122.855 115.700 -0.065 0.000 2.474 284 S HA 0.560 5.032 4.470 0.003 0.000 0.321 284 S C -0.347 174.124 174.600 -0.214 0.000 1.080 284 S CA -0.610 57.481 58.200 -0.181 0.000 1.106 284 S CB 0.842 63.919 63.200 -0.204 0.000 0.984 284 S HN 0.350 nan 8.310 nan 0.000 0.464 285 L N 4.036 125.067 121.223 -0.320 0.000 2.265 285 L HA 0.453 4.795 4.340 0.003 0.000 0.289 285 L C -1.087 175.492 176.870 -0.486 0.000 1.033 285 L CA -0.750 53.889 54.840 -0.336 0.000 0.814 285 L CB 0.302 42.159 42.059 -0.337 0.000 1.203 285 L HN 0.591 nan 8.230 nan 0.000 0.423 286 Y N 4.032 124.042 120.300 -0.484 0.000 2.327 286 Y HA 0.424 4.976 4.550 0.003 0.000 0.336 286 Y C 0.197 175.775 175.900 -0.536 0.000 1.035 286 Y CA -0.319 57.457 58.100 -0.541 0.000 1.165 286 Y CB 0.914 39.096 38.460 -0.464 0.000 1.181 286 Y HN 0.379 nan 8.280 nan 0.000 0.494 287 L N 4.419 125.237 121.223 -0.676 0.000 2.325 287 L HA 0.450 4.792 4.340 0.003 0.000 0.278 287 L C 0.148 176.756 176.870 -0.437 0.000 1.023 287 L CA -0.930 53.535 54.840 -0.626 0.000 0.811 287 L CB 1.512 42.998 42.059 -0.955 0.000 1.249 287 L HN 0.616 nan 8.230 nan 0.000 0.431 288 M N 1.796 121.301 119.600 -0.158 0.000 2.252 288 M HA 0.151 4.633 4.480 0.003 0.000 0.348 288 M C 0.638 176.999 176.300 0.102 0.000 1.334 288 M CA 0.220 55.517 55.300 -0.005 0.000 1.071 288 M CB 0.630 33.257 32.600 0.043 0.000 1.763 288 M HN 0.722 nan 8.290 nan 0.000 0.452 289 G N 3.521 112.437 108.800 0.192 0.000 2.572 289 G HA2 0.127 4.089 3.960 0.003 0.000 0.261 289 G HA3 0.127 4.089 3.960 0.003 0.000 0.261 289 G C 0.244 175.289 174.900 0.243 0.000 1.197 289 G CA -0.468 44.831 45.100 0.331 0.000 0.870 289 G HN 0.933 nan 8.290 nan 0.000 0.548 290 E N -1.138 119.212 120.200 0.249 0.000 2.110 290 E HA -0.081 4.271 4.350 0.003 0.000 0.193 290 E C 0.556 177.233 176.600 0.129 0.000 0.988 290 E CA 0.712 57.210 56.400 0.163 0.000 0.804 290 E CB 0.017 29.795 29.700 0.130 0.000 0.745 290 E HN 0.147 nan 8.360 nan 0.000 0.458 291 V N 1.476 121.478 119.914 0.146 0.000 2.483 291 V HA 0.031 4.152 4.120 0.003 0.000 0.295 291 V C 1.154 177.339 176.094 0.152 0.000 1.035 291 V CA -0.081 62.294 62.300 0.125 0.000 0.896 291 V CB 1.584 33.472 31.823 0.109 0.000 0.986 291 V HN 0.236 nan 8.190 nan 0.000 0.447 292 T N -0.634 113.993 114.554 0.120 0.000 3.148 292 T HA -0.037 4.315 4.350 0.003 0.000 0.253 292 T C 0.848 175.625 174.700 0.128 0.000 1.134 292 T CA 0.570 62.743 62.100 0.121 0.000 1.051 292 T CB -0.535 68.385 68.868 0.087 0.000 0.959 292 T HN 0.712 nan 8.240 nan 0.000 0.525 293 N N 0.743 119.523 118.700 0.132 0.000 2.238 293 N HA 0.085 4.827 4.740 0.003 0.000 0.222 293 N C 0.467 176.090 175.510 0.188 0.000 1.133 293 N CA -0.446 52.686 53.050 0.137 0.000 0.854 293 N CB 0.090 38.636 38.487 0.097 0.000 1.041 293 N HN 0.504 nan 8.380 nan 0.000 0.510 294 Q N -0.163 119.789 119.800 0.254 0.000 2.106 294 Q HA 0.290 4.632 4.340 0.003 0.000 0.273 294 Q C -0.606 175.698 176.000 0.507 0.000 0.853 294 Q CA -0.274 55.775 55.803 0.409 0.000 1.118 294 Q CB 0.869 29.841 28.738 0.390 0.000 1.240 294 Q HN 0.134 nan 8.270 nan 0.000 0.445 295 S N 1.125 117.042 115.700 0.361 0.000 2.589 295 S HA 0.472 4.944 4.470 0.003 0.000 0.265 295 S C -0.190 174.614 174.600 0.341 0.000 1.342 295 S CA -0.132 58.258 58.200 0.317 0.000 1.005 295 S CB 0.279 63.579 63.200 0.167 0.000 0.909 295 S HN 0.366 nan 8.310 nan 0.000 0.555 296 F N -1.189 118.749 119.950 -0.021 0.000 2.662 296 F HA 0.777 5.306 4.527 0.003 0.000 0.312 296 F C -0.562 174.964 175.800 -0.457 0.000 1.113 296 F CA -1.560 56.274 58.000 -0.277 0.000 0.951 296 F CB 1.341 39.997 39.000 -0.573 0.000 1.344 296 F HN 0.541 nan 8.300 nan 0.000 0.462 297 R N 2.190 122.335 120.500 -0.592 0.000 2.711 297 R HA 0.849 5.191 4.340 0.003 0.000 0.284 297 R C -1.248 174.724 176.300 -0.546 0.000 0.968 297 R CA -0.883 54.632 56.100 -0.974 0.000 0.924 297 R CB 2.389 31.635 30.300 -1.757 0.000 1.162 297 R HN 0.975 nan 8.270 nan 0.000 0.465 298 I N -0.839 119.378 120.570 -0.588 0.000 2.441 298 I HA 0.500 4.671 4.170 0.003 0.000 0.295 298 I C -0.989 174.963 176.117 -0.276 0.000 0.994 298 I CA -0.787 60.232 61.300 -0.469 0.000 1.144 298 I CB 2.499 39.979 38.000 -0.866 0.000 1.314 298 I HN 0.501 nan 8.210 nan 0.000 0.445 299 T N 6.847 121.396 114.554 -0.008 0.000 2.779 299 T HA 0.552 4.904 4.350 0.003 0.000 0.280 299 T C -0.160 174.663 174.700 0.204 0.000 0.987 299 T CA -0.355 61.773 62.100 0.047 0.000 0.966 299 T CB 1.322 70.207 68.868 0.029 0.000 0.933 299 T HN 0.326 nan 8.240 nan 0.000 0.442 300 I N 4.310 124.976 120.570 0.160 0.000 2.339 300 I HA 0.370 4.542 4.170 0.003 0.000 0.290 300 I C 0.209 176.443 176.117 0.194 0.000 0.994 300 I CA -0.742 60.685 61.300 0.212 0.000 1.191 300 I CB 1.164 39.304 38.000 0.234 0.000 1.343 300 I HN 0.483 nan 8.210 nan 0.000 0.458 301 L N 8.024 129.303 121.223 0.094 0.000 2.421 301 L HA 0.308 4.650 4.340 0.003 0.000 0.263 301 L C -0.988 175.782 176.870 -0.165 0.000 1.122 301 L CA -1.406 53.434 54.840 0.001 0.000 0.804 301 L CB 0.682 42.683 42.059 -0.096 0.000 1.150 301 L HN 0.340 nan 8.230 nan 0.000 0.457 302 P HA -0.173 nan 4.420 nan 0.000 0.221 302 P C 0.873 177.811 177.300 -0.602 0.000 1.145 302 P CA 1.116 63.680 63.100 -0.893 0.000 0.795 302 P CB 0.264 31.837 31.700 -0.211 0.000 0.775 303 Q N -0.371 119.093 119.800 -0.560 0.000 2.364 303 Q HA -0.119 4.223 4.340 0.003 0.000 0.209 303 Q C 2.304 178.179 176.000 -0.209 0.000 0.977 303 Q CA 1.316 56.776 55.803 -0.571 0.000 0.885 303 Q CB -0.535 27.777 28.738 -0.710 0.000 0.941 303 Q HN 0.459 nan 8.270 nan 0.000 0.464 304 Q N -1.402 118.297 119.800 -0.169 0.000 2.259 304 Q HA -0.049 4.293 4.340 0.003 0.000 0.201 304 Q C 0.910 176.957 176.000 0.079 0.000 0.938 304 Q CA 0.880 56.682 55.803 -0.003 0.000 0.872 304 Q CB 0.282 29.057 28.738 0.061 0.000 0.971 304 Q HN 0.673 nan 8.270 nan 0.000 0.494 305 Y N -1.922 118.414 120.300 0.060 0.000 2.458 305 Y HA 0.403 4.955 4.550 0.003 0.000 0.256 305 Y C 0.077 176.011 175.900 0.057 0.000 1.159 305 Y CA -0.351 57.760 58.100 0.018 0.000 1.261 305 Y CB 0.133 38.581 38.460 -0.020 0.000 1.119 305 Y HN -0.186 nan 8.280 nan 0.000 0.524 306 L N 3.451 124.700 121.223 0.043 0.000 2.297 306 L HA 0.456 4.798 4.340 0.003 0.000 0.277 306 L C -0.237 176.827 176.870 0.322 0.000 1.040 306 L CA -0.438 54.515 54.840 0.189 0.000 0.867 306 L CB 0.858 42.920 42.059 0.004 0.000 1.244 306 L HN 0.108 nan 8.230 nan 0.000 0.433 307 R N 4.363 125.045 120.500 0.303 0.000 2.340 307 R HA 0.285 4.627 4.340 0.003 0.000 0.300 307 R C -2.273 174.217 176.300 0.317 0.000 1.069 307 R CA -1.686 54.576 56.100 0.270 0.000 0.984 307 R CB 0.779 31.179 30.300 0.166 0.000 1.003 307 R HN 0.270 nan 8.270 nan 0.000 0.459 308 P HA 0.003 nan 4.420 nan 0.000 0.271 308 P C -0.574 176.736 177.300 0.016 0.000 1.226 308 P CA -0.069 63.074 63.100 0.072 0.000 0.765 308 P CB 0.925 32.686 31.700 0.102 0.000 0.835 309 V N 0.791 120.673 119.914 -0.053 0.000 2.540 309 V HA 0.409 4.531 4.120 0.003 0.000 0.302 309 V C 0.134 176.192 176.094 -0.060 0.000 1.035 309 V CA -1.120 61.163 62.300 -0.028 0.000 0.873 309 V CB 1.848 33.672 31.823 0.001 0.000 0.992 309 V HN 0.329 nan 8.190 nan 0.000 0.428 310 E N 2.393 122.570 120.200 -0.039 0.000 2.558 310 E HA -0.016 4.336 4.350 0.003 0.000 0.255 310 E C -0.488 176.084 176.600 -0.045 0.000 0.968 310 E CA 0.373 56.748 56.400 -0.041 0.000 0.939 310 E CB 0.681 30.365 29.700 -0.027 0.000 0.921 310 E HN 0.873 nan 8.360 nan 0.000 0.477 311 D N 2.317 122.685 120.400 -0.054 0.000 2.343 311 D HA -0.006 4.636 4.640 0.003 0.000 0.255 311 D C 1.148 177.427 176.300 -0.036 0.000 1.187 311 D CA -0.341 53.628 54.000 -0.052 0.000 0.875 311 D CB 1.167 41.931 40.800 -0.060 0.000 1.136 311 D HN 0.204 nan 8.370 nan 0.000 0.469 312 V N 2.328 122.224 119.914 -0.030 0.000 2.809 312 V HA 0.149 4.271 4.120 0.003 0.000 0.256 312 V C 1.078 177.158 176.094 -0.022 0.000 1.080 312 V CA 0.825 63.111 62.300 -0.022 0.000 1.102 312 V CB -1.177 30.636 31.823 -0.017 0.000 0.705 312 V HN 0.550 nan 8.190 nan 0.000 0.475 313 A N 0.314 123.118 122.820 -0.027 0.000 2.332 313 A HA 0.417 4.739 4.320 0.003 0.000 0.258 313 A C 1.534 179.104 177.584 -0.024 0.000 1.087 313 A CA 0.605 52.626 52.037 -0.026 0.000 0.802 313 A CB 0.551 19.532 19.000 -0.032 0.000 1.042 313 A HN 0.344 nan 8.150 nan 0.000 0.489 314 T N 0.456 114.998 114.554 -0.020 0.000 2.904 314 T HA -0.031 4.321 4.350 0.003 0.000 0.267 314 T C 0.875 175.564 174.700 -0.018 0.000 1.059 314 T CA 1.497 63.587 62.100 -0.017 0.000 1.137 314 T CB -0.507 68.353 68.868 -0.014 0.000 0.879 314 T HN 0.613 nan 8.240 nan 0.000 0.467 315 S N 2.734 118.421 115.700 -0.021 0.000 2.506 315 S HA 0.130 4.602 4.470 0.003 0.000 0.291 315 S C -0.074 174.512 174.600 -0.024 0.000 1.230 315 S CA -0.121 58.066 58.200 -0.021 0.000 1.107 315 S CB 0.478 63.663 63.200 -0.026 0.000 0.942 315 S HN 0.520 nan 8.310 nan 0.000 0.502 316 Q N 3.024 122.814 119.800 -0.017 0.000 2.566 316 Q HA 0.204 4.546 4.340 0.003 0.000 0.221 316 Q C -0.534 175.460 176.000 -0.011 0.000 1.195 316 Q CA -0.281 55.512 55.803 -0.017 0.000 0.967 316 Q CB 0.392 29.123 28.738 -0.011 0.000 1.337 316 Q HN 0.571 nan 8.270 nan 0.000 0.553 317 D N 0.463 120.850 120.400 -0.021 0.000 2.570 317 D HA 0.308 4.950 4.640 0.003 0.000 0.266 317 D C -0.635 175.653 176.300 -0.020 0.000 1.182 317 D CA -0.383 53.614 54.000 -0.005 0.000 1.088 317 D CB 0.862 41.654 40.800 -0.013 0.000 1.186 317 D HN 0.160 nan 8.370 nan 0.000 0.618 318 D N -0.011 120.394 120.400 0.008 0.000 2.381 318 D HA 0.365 5.007 4.640 0.003 0.000 0.235 318 D C -0.676 175.509 176.300 -0.192 0.000 1.068 318 D CA -0.123 53.834 54.000 -0.071 0.000 0.832 318 D CB 0.893 41.779 40.800 0.142 0.000 1.101 318 D HN 0.148 nan 8.370 nan 0.000 0.515 319 c N 2.567 120.912 118.600 -0.424 0.000 2.561 319 c HA 0.636 5.208 4.570 0.003 0.000 0.319 319 c C -0.756 173.007 174.090 -0.545 0.000 1.198 319 c CA -0.799 55.320 56.329 -0.350 0.000 1.665 319 c CB 0.245 42.643 42.510 -0.188 0.000 2.258 319 c HN 0.527 nan 8.230 nan 0.000 0.493 320 Y N 0.326 120.656 120.300 0.050 0.000 2.492 320 Y HA 0.497 5.049 4.550 0.003 0.000 0.346 320 Y C 0.149 176.193 175.900 0.241 0.000 0.997 320 Y CA -0.760 57.432 58.100 0.154 0.000 1.025 320 Y CB 1.306 39.887 38.460 0.201 0.000 1.263 320 Y HN 0.472 nan 8.280 nan 0.000 0.454 321 K N 1.956 122.567 120.400 0.352 0.000 2.138 321 K HA 0.342 4.663 4.320 0.003 0.000 0.263 321 K C -1.232 175.512 176.600 0.239 0.000 0.965 321 K CA -0.894 55.552 56.287 0.266 0.000 0.868 321 K CB 1.305 33.892 32.500 0.145 0.000 1.083 321 K HN 0.516 nan 8.250 nan 0.000 0.443 322 F N 2.091 121.889 119.950 -0.253 0.000 2.502 322 F HA 0.159 4.688 4.527 0.003 0.000 0.371 322 F C 0.410 176.179 175.800 -0.053 0.000 1.083 322 F CA -0.602 57.210 58.000 -0.314 0.000 1.174 322 F CB 0.478 38.958 39.000 -0.867 0.000 1.096 322 F HN 0.594 nan 8.300 nan 0.000 0.545 323 A N 7.866 130.553 122.820 -0.222 0.000 2.684 323 A HA 0.408 4.730 4.320 0.003 0.000 0.288 323 A C 0.024 177.429 177.584 -0.300 0.000 1.337 323 A CA -0.259 51.681 52.037 -0.163 0.000 0.946 323 A CB -1.032 17.971 19.000 0.006 0.000 1.093 323 A HN 0.604 nan 8.150 nan 0.000 0.543 324 I N 0.753 120.896 120.570 -0.712 0.000 2.389 324 I HA 0.326 4.498 4.170 0.003 0.000 0.288 324 I C -0.368 175.687 176.117 -0.103 0.000 0.999 324 I CA -0.201 60.827 61.300 -0.453 0.000 1.129 324 I CB 2.052 39.669 38.000 -0.638 0.000 1.288 324 I HN 0.083 nan 8.210 nan 0.000 0.444 325 S N 4.702 120.387 115.700 -0.024 0.000 2.566 325 S HA 0.376 4.848 4.470 0.003 0.000 0.298 325 S C -0.614 173.761 174.600 -0.375 0.000 1.083 325 S CA -0.688 57.423 58.200 -0.148 0.000 0.978 325 S CB 2.051 65.177 63.200 -0.125 0.000 1.073 325 S HN 0.617 nan 8.310 nan 0.000 0.491 326 Q N 1.197 120.462 119.800 -0.890 0.000 2.314 326 Q HA 0.467 4.809 4.340 0.003 0.000 0.258 326 Q C -0.569 175.243 176.000 -0.313 0.000 0.954 326 Q CA -0.068 55.263 55.803 -0.788 0.000 0.890 326 Q CB 0.785 28.948 28.738 -0.958 0.000 1.210 326 Q HN 0.613 nan 8.270 nan 0.000 0.410 327 S N 1.152 116.750 115.700 -0.171 0.000 2.566 327 S HA 0.445 4.917 4.470 0.003 0.000 0.298 327 S C -0.076 174.466 174.600 -0.097 0.000 1.083 327 S CA -0.178 57.952 58.200 -0.117 0.000 0.978 327 S CB 1.595 64.740 63.200 -0.093 0.000 1.073 327 S HN 0.728 nan 8.310 nan 0.000 0.491 328 S N 0.590 116.228 115.700 -0.103 0.000 2.629 328 S HA 0.145 4.617 4.470 0.003 0.000 0.236 328 S C 0.662 175.159 174.600 -0.173 0.000 1.010 328 S CA 0.370 58.502 58.200 -0.112 0.000 0.981 328 S CB -0.103 63.051 63.200 -0.077 0.000 0.919 328 S HN 0.867 nan 8.310 nan 0.000 0.514 329 T N -1.760 112.691 114.554 -0.171 0.000 3.296 329 T HA 0.632 4.984 4.350 0.003 0.000 0.285 329 T C 0.841 175.406 174.700 -0.225 0.000 1.014 329 T CA 0.067 62.047 62.100 -0.199 0.000 0.920 329 T CB 0.097 68.872 68.868 -0.155 0.000 1.143 329 T HN 1.287 nan 8.240 nan 0.000 0.522 330 G N 1.047 109.717 108.800 -0.217 0.000 2.566 330 G HA2 0.000 3.962 3.960 0.003 0.000 0.599 330 G HA3 0.000 3.962 3.960 0.003 0.000 0.599 330 G C -0.529 174.313 174.900 -0.098 0.000 1.292 330 G CA -0.668 44.332 45.100 -0.167 0.000 0.922 330 G HN 0.452 nan 8.290 nan 0.000 0.514 331 T N 0.200 114.723 114.554 -0.051 0.000 2.851 331 T HA 0.496 4.848 4.350 0.003 0.000 0.298 331 T C 0.340 175.009 174.700 -0.052 0.000 0.977 331 T CA 0.054 62.139 62.100 -0.025 0.000 1.126 331 T CB 1.349 70.224 68.868 0.011 0.000 0.916 331 T HN 1.084 nan 8.240 nan 0.000 0.529 332 V N 5.246 125.136 119.914 -0.040 0.000 2.376 332 V HA 0.316 4.438 4.120 0.003 0.000 0.287 332 V C 0.038 176.136 176.094 0.008 0.000 1.015 332 V CA -0.704 61.577 62.300 -0.031 0.000 0.834 332 V CB 1.311 33.110 31.823 -0.040 0.000 1.001 332 V HN 0.905 nan 8.190 nan 0.000 0.428 333 M N 4.701 124.322 119.600 0.034 0.000 2.497 333 M HA 0.375 4.857 4.480 0.003 0.000 0.336 333 M C 0.961 177.320 176.300 0.097 0.000 1.378 333 M CA 0.217 55.555 55.300 0.063 0.000 1.375 333 M CB 0.462 33.108 32.600 0.077 0.000 1.337 333 M HN 0.799 nan 8.290 nan 0.000 0.461 334 G N 0.995 109.845 108.800 0.085 0.000 2.510 334 G HA2 0.502 4.464 3.960 0.003 0.000 0.280 334 G HA3 0.502 4.464 3.960 0.003 0.000 0.280 334 G C 0.879 175.855 174.900 0.127 0.000 1.386 334 G CA -0.062 45.096 45.100 0.097 0.000 1.047 334 G HN 0.724 nan 8.290 nan 0.000 0.527 335 A N -1.078 121.823 122.820 0.135 0.000 1.948 335 A HA -0.077 4.245 4.320 0.003 0.000 0.220 335 A C 2.541 180.226 177.584 0.168 0.000 1.177 335 A CA 3.030 55.166 52.037 0.166 0.000 0.636 335 A CB -0.954 18.189 19.000 0.238 0.000 0.815 335 A HN 1.363 nan 8.150 nan 0.000 0.449 336 V N -2.664 117.340 119.914 0.150 0.000 2.809 336 V HA -0.111 4.011 4.120 0.003 0.000 0.256 336 V C 1.977 178.173 176.094 0.170 0.000 1.080 336 V CA 1.441 63.829 62.300 0.148 0.000 1.102 336 V CB -0.744 31.156 31.823 0.128 0.000 0.705 336 V HN 0.415 nan 8.190 nan 0.000 0.475 337 I N -0.034 120.646 120.570 0.183 0.000 2.400 337 I HA -0.028 4.144 4.170 0.003 0.000 0.248 337 I C 2.612 178.956 176.117 0.379 0.000 1.109 337 I CA 1.747 63.195 61.300 0.248 0.000 1.425 337 I CB -0.741 37.361 38.000 0.170 0.000 1.094 337 I HN 0.332 nan 8.210 nan 0.000 0.425 338 M N 0.108 119.883 119.600 0.292 0.000 2.229 338 M HA -0.100 4.382 4.480 0.003 0.000 0.264 338 M C 0.527 176.971 176.300 0.240 0.000 1.063 338 M CA 0.880 56.365 55.300 0.308 0.000 1.114 338 M CB -0.371 32.332 32.600 0.173 0.000 1.387 338 M HN 0.096 nan 8.290 nan 0.000 0.420 339 E N 0.435 120.720 120.200 0.142 0.000 2.415 339 E HA 0.132 4.484 4.350 0.003 0.000 0.263 339 E C 0.933 177.490 176.600 -0.072 0.000 0.995 339 E CA 0.531 56.960 56.400 0.048 0.000 0.915 339 E CB 0.295 30.053 29.700 0.097 0.000 0.951 339 E HN 0.504 nan 8.360 nan 0.000 0.449 340 G N 2.946 111.660 108.800 -0.143 0.000 2.195 340 G HA2 -0.289 3.673 3.960 0.003 0.000 0.246 340 G HA3 -0.289 3.673 3.960 0.003 0.000 0.246 340 G C -0.108 174.494 174.900 -0.496 0.000 0.984 340 G CA -0.265 44.650 45.100 -0.309 0.000 0.633 340 G HN 0.453 nan 8.290 nan 0.000 0.525 341 F N -0.735 119.277 119.950 0.104 0.000 2.538 341 F HA 0.686 5.215 4.527 0.003 0.000 0.325 341 F C 0.015 175.886 175.800 0.118 0.000 1.066 341 F CA -1.565 56.514 58.000 0.132 0.000 0.946 341 F CB 1.378 40.499 39.000 0.202 0.000 1.199 341 F HN 0.004 nan 8.300 nan 0.000 0.473 342 Y N 2.453 122.834 120.300 0.135 0.000 2.367 342 Y HA 0.604 5.156 4.550 0.003 0.000 0.342 342 Y C -0.972 174.799 175.900 -0.215 0.000 0.979 342 Y CA -1.406 56.667 58.100 -0.046 0.000 1.161 342 Y CB 0.805 39.230 38.460 -0.059 0.000 1.155 342 Y HN 0.266 nan 8.280 nan 0.000 0.503 343 V N 7.472 127.079 119.914 -0.512 0.000 2.378 343 V HA 0.349 4.471 4.120 0.003 0.000 0.288 343 V C -0.642 174.893 176.094 -0.932 0.000 1.016 343 V CA -1.008 60.791 62.300 -0.834 0.000 0.840 343 V CB 1.308 32.708 31.823 -0.705 0.000 0.994 343 V HN 0.537 nan 8.190 nan 0.000 0.431 344 V N 5.669 124.963 119.914 -1.034 0.000 2.350 344 V HA 0.404 4.526 4.120 0.003 0.000 0.276 344 V C -0.333 175.262 176.094 -0.833 0.000 1.028 344 V CA -0.273 61.551 62.300 -0.793 0.000 0.860 344 V CB 0.980 32.447 31.823 -0.593 0.000 0.990 344 V HN 0.710 nan 8.190 nan 0.000 0.453 345 F N 2.988 122.430 119.950 -0.848 0.000 2.451 345 F HA 0.275 4.804 4.527 0.003 0.000 0.356 345 F C 0.782 176.234 175.800 -0.581 0.000 1.178 345 F CA -0.399 57.049 58.000 -0.921 0.000 1.210 345 F CB 0.457 38.378 39.000 -1.799 0.000 1.504 345 F HN 0.433 nan 8.300 nan 0.000 0.598 346 D N 2.990 123.282 120.400 -0.181 0.000 2.563 346 D HA 0.120 4.762 4.640 0.003 0.000 0.222 346 D C 1.383 177.715 176.300 0.053 0.000 1.145 346 D CA 0.019 53.988 54.000 -0.052 0.000 1.001 346 D CB 0.261 41.044 40.800 -0.029 0.000 1.049 346 D HN 0.426 nan 8.370 nan 0.000 0.515 347 R N 1.541 122.108 120.500 0.113 0.000 2.096 347 R HA -0.091 4.251 4.340 0.003 0.000 0.235 347 R C 2.091 178.510 176.300 0.199 0.000 1.127 347 R CA 1.373 57.630 56.100 0.261 0.000 0.968 347 R CB -0.032 30.462 30.300 0.323 0.000 0.861 347 R HN 0.354 nan 8.270 nan 0.000 0.440 348 A N 1.134 124.038 122.820 0.140 0.000 1.940 348 A HA -0.150 4.172 4.320 0.003 0.000 0.219 348 A C 1.709 179.328 177.584 0.058 0.000 1.176 348 A CA 1.304 53.401 52.037 0.100 0.000 0.631 348 A CB -0.158 18.889 19.000 0.078 0.000 0.814 348 A HN 0.227 nan 8.150 nan 0.000 0.446 349 R N -1.771 118.747 120.500 0.029 0.000 2.546 349 R HA 0.230 4.572 4.340 0.003 0.000 0.320 349 R C -0.035 176.275 176.300 0.017 0.000 1.021 349 R CA 0.097 56.191 56.100 -0.010 0.000 1.088 349 R CB 0.132 30.378 30.300 -0.090 0.000 1.278 349 R HN 0.449 nan 8.270 nan 0.000 0.557 350 K N 2.070 122.514 120.400 0.074 0.000 3.156 350 K HA -0.235 4.087 4.320 0.003 0.000 0.266 350 K C -1.033 175.632 176.600 0.109 0.000 0.966 350 K CA 0.849 57.201 56.287 0.108 0.000 0.719 350 K CB -0.635 31.905 32.500 0.065 0.000 1.333 350 K HN 0.436 nan 8.250 nan 0.000 0.468 351 R N -0.361 120.202 120.500 0.105 0.000 2.739 351 R HA 0.644 4.986 4.340 0.003 0.000 0.271 351 R C -0.792 175.573 176.300 0.107 0.000 1.010 351 R CA -1.161 55.017 56.100 0.131 0.000 0.897 351 R CB 1.174 31.533 30.300 0.098 0.000 1.236 351 R HN 0.064 nan 8.270 nan 0.000 0.466 352 I N 1.051 121.681 120.570 0.100 0.000 2.436 352 I HA 0.445 4.617 4.170 0.003 0.000 0.289 352 I C 0.073 176.075 176.117 -0.192 0.000 1.010 352 I CA -0.895 60.285 61.300 -0.200 0.000 1.098 352 I CB 2.290 40.081 38.000 -0.348 0.000 1.266 352 I HN 0.875 nan 8.210 nan 0.000 0.434 353 G N 5.225 113.671 108.800 -0.591 0.000 2.389 353 G HA2 0.708 4.670 3.960 0.003 0.000 0.328 353 G HA3 0.708 4.670 3.960 0.003 0.000 0.328 353 G C -1.301 173.038 174.900 -0.935 0.000 1.133 353 G CA -0.229 44.262 45.100 -1.016 0.000 0.891 353 G HN 0.327 nan 8.290 nan 0.000 0.485 354 F N 0.456 120.045 119.950 -0.601 0.000 2.520 354 F HA 0.737 5.266 4.527 0.003 0.000 0.322 354 F C 0.441 176.056 175.800 -0.308 0.000 1.103 354 F CA -0.505 57.265 58.000 -0.384 0.000 0.926 354 F CB 2.729 41.574 39.000 -0.259 0.000 1.154 354 F HN 0.711 nan 8.300 nan 0.000 0.453 355 A N 1.466 124.304 122.820 0.030 0.000 2.587 355 A HA 0.744 5.066 4.320 0.003 0.000 0.293 355 A C -1.438 176.371 177.584 0.376 0.000 1.087 355 A CA -0.843 51.273 52.037 0.133 0.000 0.692 355 A CB 1.141 20.069 19.000 -0.121 0.000 1.291 355 A HN 0.450 nan 8.150 nan 0.000 0.407 356 V N 1.856 121.993 119.914 0.373 0.000 2.540 356 V HA 0.223 4.345 4.120 0.003 0.000 0.297 356 V C 1.240 177.487 176.094 0.255 0.000 1.024 356 V CA 0.540 63.025 62.300 0.308 0.000 1.105 356 V CB 0.921 32.850 31.823 0.177 0.000 0.938 356 V HN 0.946 nan 8.190 nan 0.000 0.482 357 S N 4.305 120.106 115.700 0.169 0.000 2.585 357 S HA 0.376 4.848 4.470 0.003 0.000 0.273 357 S C 1.420 176.074 174.600 0.090 0.000 1.339 357 S CA -0.034 58.230 58.200 0.108 0.000 1.028 357 S CB 1.341 64.542 63.200 0.002 0.000 0.906 357 S HN 0.973 nan 8.310 nan 0.000 0.528 358 A N 2.507 125.320 122.820 -0.013 0.000 1.972 358 A HA -0.057 4.265 4.320 0.003 0.000 0.219 358 A C 1.652 179.139 177.584 -0.160 0.000 1.169 358 A CA 1.394 53.401 52.037 -0.050 0.000 0.635 358 A CB -1.261 17.665 19.000 -0.123 0.000 0.810 358 A HN 1.290 nan 8.150 nan 0.000 0.446 359 c N 1.148 119.562 118.600 -0.309 0.000 2.379 359 c HA 0.615 5.187 4.570 0.003 0.000 0.476 359 c C 0.507 174.309 174.090 -0.481 0.000 1.068 359 c CA -1.014 54.900 56.329 -0.691 0.000 1.406 359 c CB -2.326 39.487 42.510 -1.160 0.000 1.496 359 c HN 0.583 nan 8.230 nan 0.000 0.551 360 H N -0.445 118.578 119.070 -0.078 0.000 2.523 360 H HA 0.665 5.223 4.556 0.003 0.000 0.345 360 H C -0.681 174.764 175.328 0.195 0.000 1.261 360 H CA -0.846 55.200 56.048 -0.004 0.000 1.343 360 H CB 1.084 30.825 29.762 -0.036 0.000 1.650 360 H HN 0.273 nan 8.280 nan 0.000 0.591 361 V N 1.654 121.723 119.914 0.258 0.000 2.508 361 V HA -0.037 4.085 4.120 0.003 0.000 0.281 361 V C -0.015 176.239 176.094 0.267 0.000 1.041 361 V CA -0.060 62.339 62.300 0.164 0.000 1.016 361 V CB -0.120 31.703 31.823 -0.001 0.000 0.984 361 V HN 0.720 nan 8.190 nan 0.000 0.478 362 H N 2.924 122.013 119.070 0.033 0.000 2.628 362 H HA 0.379 4.937 4.556 0.003 0.000 0.250 362 H C -0.190 175.095 175.328 -0.072 0.000 1.442 362 H CA -0.656 55.420 56.048 0.047 0.000 1.282 362 H CB 0.174 29.941 29.762 0.009 0.000 1.487 362 H HN 0.803 nan 8.280 nan 0.000 0.544 363 D N 1.166 121.453 120.400 -0.189 0.000 2.313 363 D HA 0.018 4.660 4.640 0.003 0.000 0.247 363 D C 1.132 177.247 176.300 -0.308 0.000 1.094 363 D CA -0.048 53.809 54.000 -0.237 0.000 0.925 363 D CB 1.201 41.890 40.800 -0.184 0.000 1.188 363 D HN 0.558 nan 8.370 nan 0.000 0.430 364 E N 1.150 121.180 120.200 -0.282 0.000 2.051 364 E HA -0.160 4.192 4.350 0.003 0.000 0.192 364 E C 1.023 177.214 176.600 -0.682 0.000 0.991 364 E CA 1.207 57.279 56.400 -0.547 0.000 0.799 364 E CB -0.025 29.272 29.700 -0.671 0.000 0.748 364 E HN 0.566 nan 8.360 nan 0.000 0.449 365 F N -0.770 119.133 119.950 -0.079 0.000 2.752 365 F HA 0.276 4.804 4.527 0.002 0.000 0.310 365 F C 0.776 176.547 175.800 -0.048 0.000 1.097 365 F CA -0.276 57.693 58.000 -0.051 0.000 1.238 365 F CB 0.760 39.748 39.000 -0.021 0.000 1.061 365 F HN -0.354 nan 8.300 nan 0.000 0.591 366 R N 0.076 120.626 120.500 0.084 0.000 2.740 366 R HA 0.627 4.969 4.340 0.003 0.000 0.282 366 R C -0.648 175.636 176.300 -0.027 0.000 0.969 366 R CA -0.606 55.519 56.100 0.041 0.000 0.918 366 R CB 1.947 32.284 30.300 0.061 0.000 1.175 366 R HN -0.020 nan 8.270 nan 0.000 0.464 367 T N -1.454 113.089 114.554 -0.019 0.000 2.881 367 T HA 0.620 4.972 4.350 0.003 0.000 0.290 367 T C 0.023 174.711 174.700 -0.020 0.000 1.000 367 T CA -0.935 61.139 62.100 -0.045 0.000 0.978 367 T CB 1.806 70.632 68.868 -0.069 0.000 0.997 367 T HN 0.674 nan 8.240 nan 0.000 0.443 368 A N 2.249 125.049 122.820 -0.032 0.000 2.555 368 A HA 0.639 4.961 4.320 0.003 0.000 0.233 368 A C 0.668 178.283 177.584 0.052 0.000 1.060 368 A CA 0.062 52.101 52.037 0.005 0.000 0.759 368 A CB -0.624 18.300 19.000 -0.126 0.000 0.995 368 A HN 1.911 nan 8.150 nan 0.000 0.506 369 A N 0.936 123.870 122.820 0.190 0.000 2.606 369 A HA 0.637 4.958 4.320 0.003 0.000 0.293 369 A C -1.170 176.549 177.584 0.225 0.000 1.082 369 A CA -0.412 51.729 52.037 0.173 0.000 0.685 369 A CB 1.369 20.412 19.000 0.071 0.000 1.284 369 A HN 1.418 nan 8.150 nan 0.000 0.408 370 V N 1.639 121.649 119.914 0.161 0.000 2.376 370 V HA 0.535 4.657 4.120 0.003 0.000 0.287 370 V C -0.480 175.563 176.094 -0.084 0.000 1.015 370 V CA -0.262 62.055 62.300 0.028 0.000 0.834 370 V CB 1.065 32.954 31.823 0.111 0.000 1.001 370 V HN 0.909 nan 8.190 nan 0.000 0.428 371 E N 2.601 122.668 120.200 -0.220 0.000 2.293 371 E HA 0.824 5.176 4.350 0.003 0.000 0.270 371 E C -0.034 176.306 176.600 -0.433 0.000 0.879 371 E CA -0.620 55.646 56.400 -0.224 0.000 0.756 371 E CB 2.858 32.567 29.700 0.015 0.000 1.208 371 E HN 0.849 nan 8.360 nan 0.000 0.428 372 G N 1.804 110.173 108.800 -0.719 0.000 2.600 372 G HA2 0.502 4.464 3.960 0.003 0.000 0.293 372 G HA3 0.502 4.464 3.960 0.003 0.000 0.293 372 G C -2.870 171.797 174.900 -0.388 0.000 1.408 372 G CA -0.871 43.706 45.100 -0.870 0.000 0.782 372 G HN 0.357 nan 8.290 nan 0.000 0.482 373 P HA 0.654 nan 4.420 nan 0.000 0.277 373 P C -1.467 175.604 177.300 -0.381 0.000 1.240 373 P CA -0.269 62.768 63.100 -0.106 0.000 0.798 373 P CB 1.134 32.929 31.700 0.160 0.000 0.979 374 F N -0.443 119.517 119.950 0.017 0.000 2.577 374 F HA 0.404 4.933 4.527 0.003 0.000 0.318 374 F C 0.090 175.932 175.800 0.070 0.000 1.065 374 F CA -1.057 56.978 58.000 0.059 0.000 0.929 374 F CB 2.099 41.175 39.000 0.127 0.000 1.237 374 F HN 0.017 nan 8.300 nan 0.000 0.468 375 V N 2.565 122.608 119.914 0.216 0.000 2.398 375 V HA 0.788 4.910 4.120 0.003 0.000 0.286 375 V C -0.500 175.660 176.094 0.110 0.000 1.026 375 V CA 0.105 62.488 62.300 0.138 0.000 0.868 375 V CB 1.247 33.122 31.823 0.086 0.000 0.982 375 V HN 0.933 nan 8.190 nan 0.000 0.443 376 T N 4.135 118.739 114.554 0.083 0.000 2.812 376 T HA 0.607 4.959 4.350 0.003 0.000 0.294 376 T C -0.189 174.528 174.700 0.029 0.000 1.159 376 T CA -0.930 61.190 62.100 0.033 0.000 1.008 376 T CB 1.096 69.976 68.868 0.020 0.000 1.289 376 T HN 0.564 nan 8.240 nan 0.000 0.514 377 L N 1.749 122.978 121.223 0.010 0.000 2.472 377 L HA 0.334 4.676 4.340 0.003 0.000 0.273 377 L C 0.669 177.558 176.870 0.032 0.000 1.254 377 L CA -0.126 54.725 54.840 0.018 0.000 0.823 377 L CB -0.080 41.987 42.059 0.013 0.000 1.096 377 L HN 0.915 nan 8.230 nan 0.000 0.521 378 D N -0.213 120.208 120.400 0.034 0.000 2.650 378 D HA 0.191 4.833 4.640 0.003 0.000 0.255 378 D C 0.681 177.008 176.300 0.045 0.000 1.135 378 D CA -0.756 53.270 54.000 0.043 0.000 1.099 378 D CB 0.701 41.526 40.800 0.042 0.000 1.273 378 D HN 0.525 nan 8.370 nan 0.000 0.628 379 M N -0.440 119.190 119.600 0.049 0.000 2.159 379 M HA -0.138 4.344 4.480 0.003 0.000 0.263 379 M C 1.279 177.604 176.300 0.041 0.000 1.063 379 M CA 1.692 57.024 55.300 0.053 0.000 1.110 379 M CB -0.080 32.552 32.600 0.054 0.000 1.374 379 M HN 0.356 nan 8.290 nan 0.000 0.411 380 E N 0.894 121.111 120.200 0.029 0.000 2.077 380 E HA -0.194 4.158 4.350 0.003 0.000 0.193 380 E C 1.619 178.228 176.600 0.015 0.000 0.989 380 E CA 1.733 58.142 56.400 0.016 0.000 0.800 380 E CB -0.369 29.337 29.700 0.010 0.000 0.746 380 E HN 0.607 nan 8.360 nan 0.000 0.452 381 D N -1.097 119.314 120.400 0.019 0.000 2.183 381 D HA -0.055 4.587 4.640 0.003 0.000 0.203 381 D C 1.326 177.640 176.300 0.024 0.000 0.969 381 D CA 0.904 54.913 54.000 0.015 0.000 0.842 381 D CB 0.078 40.885 40.800 0.013 0.000 0.957 381 D HN 0.262 nan 8.370 nan 0.000 0.484 382 c N 0.209 118.837 118.600 0.046 0.000 3.270 382 c HA 0.329 4.901 4.570 0.003 0.000 0.369 382 c C 1.444 175.598 174.090 0.106 0.000 1.326 382 c CA -0.517 55.854 56.329 0.070 0.000 1.846 382 c CB 0.058 42.619 42.510 0.085 0.000 2.534 382 c HN 0.168 nan 8.230 nan 0.000 0.649 383 G N -0.123 108.736 108.800 0.098 0.000 2.406 383 G HA2 0.376 4.337 3.960 0.003 0.000 0.251 383 G HA3 0.376 4.337 3.960 0.003 0.000 0.251 383 G C -0.938 174.057 174.900 0.157 0.000 1.271 383 G CA 0.251 45.429 45.100 0.131 0.000 0.859 383 G HN 0.383 nan 8.290 nan 0.000 0.540 384 Y N 2.520 122.880 120.300 0.100 0.000 2.304 384 Y HA 0.356 4.908 4.550 0.003 0.000 0.327 384 Y C 0.413 176.368 175.900 0.091 0.000 1.209 384 Y CA -0.417 57.752 58.100 0.114 0.000 1.299 384 Y CB 0.930 39.499 38.460 0.182 0.000 1.249 384 Y HN 0.490 nan 8.280 nan 0.000 0.519 385 N N 0.000 118.301 118.700 -0.664 0.000 1.763 385 N HA 0.000 4.742 4.740 0.003 0.000 0.220 385 N CA 0.000 52.804 53.050 -0.409 0.000 0.885 385 N CB 0.000 38.332 38.487 -0.259 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667